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CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706476	0	32	0.0	-16.70	289.64	3.75	-12.95
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CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706484	0	29	0.0	-16.67	269.39	3.04	-13.63
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COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706486	0	26	0.0	-16.90	247.53	2.13	-14.77
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CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706490	0	30	0.0	-20.46	269.45	1.54	-18.92
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CC(C)CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706492	0	36	0.0	-19.43	313.55	1.97	-17.46
CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706493	0	33	0.0	-19.78	294.67	1.23	-18.55
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CCC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706496	0	36	0.0	-19.71	314.43	2.24	-17.47
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CCOC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706504	0	35	0.0	-17.20	311.93	4.34	-12.86
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CC(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706540	0	32	0.0	-11.29	273.68	3.89	-7.40
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CCCCC(CC)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706543	0	41	0.0	-10.49	320.82	5.82	-4.67
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CN1N=NN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706583	0	28	0.0	-19.63	258.52	0.99	-18.64
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(O)CO	REAL250004706584	0	28	0.0	-17.06	254.61	-3.01	-20.07
CC(C)(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706585	0	35	0.0	-16.02	302.44	4.15	-11.87
CC(=O)OCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706586	0	35	0.0	-16.30	313.13	4.37	-11.93
CCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706587	0	28	0.0	-18.28	257.08	2.81	-15.47
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004706588	0	29	0.0	-16.15	270.26	4.27	-11.88
C[Si](C)(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706589	0	32	0.0	-11.67	278.45	6.54	-5.13
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004706590	0	36	0.0	-11.10	290.93	5.01	-6.09
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCO	REAL250004706591	0	30	0.0	-13.08	267.53	0.05	-13.03
CC1=NON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706592	0	28	0.0	-17.52	260.32	1.50	-16.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004706593	0	31	0.0	-15.37	277.61	-0.51	-15.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CN=C1	REAL250004706594	0	32	0.0	-13.30	289.35	3.85	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004706595	0	26	0.0	-14.55	247.99	2.44	-12.11
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004706596	0	29	0.0	-17.93	267.88	3.59	-14.34
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706597	0	31	0.0	-17.72	277.93	3.43	-14.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004706598	0	34	0.0	-12.25	281.91	2.60	-9.65
COCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706599	0	33	0.0	-12.37	289.78	2.46	-9.91
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004706600	0	26	0.0	-16.34	255.50	3.11	-13.23
COC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706601	0	32	0.0	-17.46	290.07	3.42	-14.04
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CS1	REAL250004706602	0	30	0.0	-11.99	284.76	4.72	-7.27
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004706603	0	34	0.0	-12.77	285.30	3.81	-8.96
COC(=O)C[C@@H](O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706604	0	33	0.0	-19.65	297.17	1.21	-18.44
CSCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706605	0	30	0.0	-13.39	279.35	3.84	-9.55
COCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706606	0	36	0.0	-13.24	311.28	3.24	-10.00
CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706607	0	29	0.0	-16.97	270.43	0.42	-16.55
CN1N=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706608	0	29	0.0	-15.78	264.07	3.09	-12.69
C=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(=O)OCC	REAL250004706609	0	33	0.0	-15.05	298.13	4.82	-10.23
CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)COC1	REAL250004706610	0	31	0.0	-11.99	263.36	2.19	-9.80
CC(C)(C)C(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706611	0	37	0.0	-13.17	315.18	4.33	-8.84
CCSCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706612	0	30	0.0	-11.57	279.31	3.94	-7.63
CCC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706613	0	31	0.0	-13.94	278.12	3.32	-10.62
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004706614	0	31	0.0	-12.67	262.36	2.14	-10.53
CC(C)OCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706615	0	36	0.0	-13.27	310.41	3.39	-9.88
CC(C)OC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706616	0	35	0.0	-13.20	310.68	4.23	-8.97
C=CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706617	0	30	0.0	-11.68	268.92	3.95	-7.73
CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706618	0	32	0.0	-11.40	277.60	4.17	-7.23
CON(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706619	0	31	0.0	-17.64	283.38	1.44	-16.20
CC1=CSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706620	0	29	0.0	-14.16	279.61	2.60	-11.56
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004706621	0	34	0.0	-12.25	281.91	2.60	-9.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004706622	0	33	0.0	-11.04	273.96	4.68	-6.36
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706623	0	33	0.0	-15.70	289.13	3.89	-11.81
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1OCCO1	REAL250004706624	0	29	0.0	-13.93	255.84	1.76	-12.17
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706625	0	26	0.0	-16.90	247.53	2.13	-14.77
NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706626	0	28	0.0	-19.31	269.98	-3.18	-22.49
CCC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706627	0	32	0.0	-16.46	291.92	1.21	-15.25
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(Cl)=CCl	REAL250004706628	0	24	0.0	-13.33	256.16	3.44	-9.89
N#CCSCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706629	0	31	0.0	-19.13	300.16	4.47	-14.66
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCO	REAL250004706630	0	33	0.0	-14.13	289.03	0.83	-13.30
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706631	0	29	0.0	-16.67	269.39	3.04	-13.63
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCCC1	REAL250004706632	0	35	0.0	-17.78	301.03	4.71	-13.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004706633	0	30	0.0	-11.23	260.97	3.91	-7.32
CCC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706634	0	38	0.0	-11.15	304.07	4.77	-6.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCCC1	REAL250004706635	0	39	0.0	-11.40	320.32	5.99	-5.41
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCCCO	REAL250004706636	0	39	0.0	-14.00	332.02	2.39	-11.61
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CCOCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706638	0	33	0.0	-13.38	290.14	2.64	-10.74
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CN1C=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004706640	0	30	0.0	-14.94	275.84	2.67	-12.27
CN1C=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706641	0	30	0.0	-15.21	267.50	3.95	-11.26
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COCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706643	0	34	0.0	-14.71	299.85	1.87	-12.84
CC(C)(C#N)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706644	0	36	0.0	-14.46	310.63	4.69	-9.77
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706646	0	33	0.0	-12.04	283.00	0.63	-11.41
O=C1CCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706647	0	35	0.0	-15.38	299.26	4.36	-11.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004706648	0	30	0.0	-14.93	275.50	2.85	-12.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1(CO)COC1	REAL250004706649	0	32	0.0	-14.32	274.62	-0.57	-14.89
CC(C)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706650	0	33	0.0	-13.08	286.50	3.32	-9.76
CC(C)(C#N)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706651	0	36	0.0	-14.46	310.63	4.69	-9.77
CCC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706652	0	32	0.0	-11.19	267.49	3.78	-7.41
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCOC1	REAL250004706653	0	34	0.0	-13.07	282.04	2.65	-10.42
NC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706654	0	30	0.0	-16.92	278.18	0.90	-16.02
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1C	REAL250004706655	0	33	0.0	-17.88	295.39	3.04	-14.84
COCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706656	0	32	0.0	-17.96	290.76	1.88	-16.08
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CSCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706658	0	30	0.0	-13.39	279.35	3.84	-9.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=CCl	REAL250004706659	0	24	0.0	-12.39	242.81	3.02	-9.37
CC(C)(C)OCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706660	0	39	0.0	-13.21	324.44	3.78	-9.43
N#CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004706661	0	28	0.0	-18.67	261.91	3.56	-15.11
CN1N=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706662	0	30	0.0	-14.13	267.47	2.39	-11.74
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004706663	0	29	0.0	-13.39	279.72	2.82	-10.57
COCC#CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706664	0	29	0.0	-15.69	274.35	2.39	-13.30
O=C1N=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)NN1	REAL250004706665	1	27	0.0	-28.96	257.16	-1.63	-30.59
CC1=NC=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706666	0	33	0.0	-14.57	294.75	4.24	-10.33
CN(C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004706667	0	34	0.0	-20.57	297.54	2.99	-17.58
COCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706668	0	34	0.0	-14.71	299.85	1.87	-12.84
CC1=CC=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706669	0	32	0.0	-16.52	281.67	3.94	-12.58
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004706670	0	26	0.0	-14.36	257.81	2.01	-12.35
CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N=C1	REAL250004706671	0	32	0.0	-14.36	289.43	3.68	-10.68
N#CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004706672	0	30	0.0	-15.82	288.90	3.39	-12.43
CCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706673	0	38	0.0	-11.41	320.60	5.73	-5.68
CN1C=NN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706674	0	29	0.0	-19.12	261.69	3.92	-15.20
CC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706675	0	31	0.0	-18.33	279.31	3.30	-15.03
CC(=O)NCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706676	0	33	0.0	-17.14	295.42	0.95	-16.19
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CCCC1	REAL250004706677	0	34	0.0	-20.74	296.55	2.80	-17.94
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O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CN=C1	REAL250004706679	0	30	0.0	-14.64	274.99	4.45	-10.19
COC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706680	0	32	0.0	-17.46	290.07	3.42	-14.04
CN(C)C(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706681	0	34	0.0	-16.62	299.84	2.60	-14.02
CCC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004706682	0	32	0.0	-18.83	290.48	2.84	-15.99
CCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1	REAL250004706682	1	32	0.0	-17.69	291.07	2.45	-15.24
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CC1=CC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706684	0	32	0.0	-15.27	280.90	3.67	-11.60
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004706685	0	33	0.0	-11.04	273.96	4.68	-6.36
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004706686	0	28	0.0	-16.79	274.22	1.67	-15.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1CCCCC1=O	REAL250004706687	0	34	0.0	-16.76	289.72	3.33	-13.43
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004706688	0	31	0.0	-13.61	269.48	3.19	-10.42
CC(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706689	0	35	0.0	-16.30	310.99	4.50	-11.80
CC(C)(C)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706690	0	36	0.0	-12.86	300.53	3.70	-9.16
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CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004706692	0	29	0.0	-14.17	279.73	2.80	-11.37
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CC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706694	0	31	0.0	-16.98	284.67	2.74	-14.24
CN1C=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N=N1	REAL250004706695	0	29	0.0	-19.08	269.83	1.37	-17.71
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CC(C)(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706697	0	30	0.0	-13.05	256.34	0.77	-12.28
CN1N=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)NC1=O	REAL250004706698	1	30	0.0	-20.16	280.05	0.93	-19.23
CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706699	0	32	0.0	-13.21	290.43	3.53	-9.68
CC(C)(C)C(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706700	0	35	0.0	-16.01	303.00	4.34	-11.67
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C=CCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706702	0	32	0.0	-18.08	291.39	4.14	-13.94
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004706703	0	34	0.0	-12.25	281.91	2.60	-9.65
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCOC1	REAL250004706704	0	33	0.0	-18.26	291.48	2.10	-16.16
CC1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004706705	0	39	0.0	-11.02	304.76	5.40	-5.62
CC1CCCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706706	0	39	0.0	-11.00	311.79	5.62	-5.38
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706707	0	33	0.0	-12.04	283.00	0.63	-11.41
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004706708	0	31	0.0	-12.67	262.36	2.14	-10.53
CCC=CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706709	0	33	0.0	-11.49	290.19	4.80	-6.69
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCCC1	REAL250004706710	0	39	0.0	-10.81	301.43	5.39	-5.42
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCC(=O)NC1=O	REAL250004706711	0	30	0.0	-16.40	264.56	-0.22	-16.62
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC	REAL250004706712	0	37	0.0	-15.16	311.20	3.66	-11.50
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC1CC1	REAL250004706713	0	34	0.0	-13.23	297.89	4.16	-9.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004706714	0	29	0.0	-12.91	274.28	3.15	-9.76
CCC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706715	0	34	0.0	-18.33	299.62	4.12	-14.21
COC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706716	0	30	0.0	-13.25	264.68	2.09	-11.16
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=NO1	REAL250004706718	0	29	0.0	-13.21	262.78	3.06	-10.15
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706719	0	33	0.0	-12.04	283.00	0.63	-11.41
CC(C)(C)C(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706722	0	35	0.0	-16.01	303.00	4.34	-11.67
CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706723	0	32	0.0	-11.40	277.60	4.17	-7.23
CC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706724	0	32	0.0	-15.36	289.48	3.71	-11.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004706725	0	32	0.0	-15.78	300.70	6.37	-9.41
CN(C)C(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706726	0	36	0.0	-20.68	311.99	2.89	-17.79
CC(O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706727	0	33	0.0	-13.71	287.95	0.88	-12.83
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706728	0	31	0.0	-15.74	283.16	1.79	-13.95
N#CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706729	0	27	0.0	-18.03	255.46	3.12	-14.91
O=C1C2=CC=CC=C2S(=O)(=O)N1COCC(F)(F)F	REAL250004706730	0	27	0.0	-13.63	259.56	1.19	-12.44
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004706731	0	33	0.0	-11.04	273.96	4.68	-6.36
CC1=CN=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706732	0	32	0.0	-13.65	289.32	3.73	-9.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004706733	0	34	0.0	-12.45	291.03	2.94	-9.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004706734	0	34	0.0	-12.45	291.03	2.94	-9.51
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706735	0	38	0.0	-11.27	311.34	5.07	-6.20
N#CC1=CC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706736	0	31	0.0	-16.12	282.38	5.25	-10.87
COC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706737	0	36	0.0	-12.80	297.89	2.67	-10.13
COC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004706738	0	31	0.0	-15.24	267.09	1.79	-13.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC(F)F	REAL250004706739	0	30	0.0	-17.31	279.24	2.88	-14.43
CN1C=C(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004706740	0	33	0.0	-15.00	297.33	3.41	-11.59
COCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706741	0	30	0.0	-13.41	268.28	1.68	-11.73
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004706742	0	33	0.0	-11.04	273.96	4.68	-6.36
CC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706743	0	35	0.0	-11.14	289.84	4.27	-6.87
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004706744	0	30	0.0	-11.46	266.21	4.17	-7.29
CN1N=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706747	0	30	0.0	-14.13	267.47	2.39	-11.74
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706748	0	31	0.0	-17.72	277.93	3.43	-14.29
CC1=CC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706749	0	32	0.0	-15.27	280.90	3.67	-11.60
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1OCCO1	REAL250004706750	0	32	0.0	-14.33	282.16	1.51	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004706751	0	30	0.0	-11.46	266.21	4.17	-7.29
C=C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706752	0	30	0.0	-11.37	269.07	3.84	-7.53
CC(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706753	0	33	0.0	-11.43	297.59	4.57	-6.86
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706754	0	38	0.0	-11.27	311.34	5.07	-6.20
O=C1NCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706755	0	29	0.0	-23.95	264.84	-0.93	-24.88
CC(C#N)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706756	0	31	0.0	-17.47	285.82	3.02	-14.45
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(F)F	REAL250004706757	0	25	0.0	-18.32	248.80	2.23	-16.09
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC(O)=C1	REAL250004706758	0	31	0.0	-14.15	284.06	2.01	-12.14
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCOC1	REAL250004706759	0	28	0.0	-13.69	243.99	1.14	-12.55
CC1=NOC(C)=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706760	0	32	0.0	-13.69	280.19	3.79	-9.90
COC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706761	0	35	0.0	-16.39	302.58	2.25	-14.14
CC(C)(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706762	0	36	0.0	-11.47	314.18	5.05	-6.42
CN1N=CC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706763	0	33	0.0	-14.14	294.79	3.18	-10.96
CN1C=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706764	0	30	0.0	-16.92	275.90	2.58	-14.34
CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004706765	0	33	0.0	-10.84	268.79	4.38	-6.46
NC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004706766	0	31	0.0	-13.96	283.08	1.84	-12.12
C=CCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706767	0	36	0.0	-11.68	311.91	5.51	-6.17
O=C(CC1CC1)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706768	0	32	0.0	-18.53	288.03	4.35	-14.18
CC(C)CC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706769	0	38	0.0	-10.86	305.91	5.03	-5.83
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCC1	REAL250004706770	0	32	0.0	-17.79	283.90	4.10	-13.69
COC(=O)C1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004706771	0	33	0.0	-16.26	290.08	5.04	-11.22
NC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706772	0	30	0.0	-16.92	278.18	0.90	-16.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CCCC1	REAL250004706773	0	37	0.0	-13.11	311.17	4.64	-8.47
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004706775	0	27	0.0	-16.47	254.18	2.71	-13.76
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=NC=C1	REAL250004706776	0	32	0.0	-13.30	289.40	3.86	-9.44
CC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCO1	REAL250004706777	0	37	0.0	-12.24	303.27	3.37	-8.87
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004706778	0	29	0.0	-13.20	274.40	3.12	-10.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004706779	0	26	0.0	-11.28	252.74	2.99	-8.29
CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706780	0	30	0.0	-13.14	266.23	2.58	-10.56
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004706782	0	29	0.0	-13.20	274.40	3.12	-10.08
COC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCCC1	REAL250004706784	0	37	0.0	-12.10	290.99	4.34	-7.76
COCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706785	0	29	0.0	-21.40	269.80	2.17	-19.23
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706786	0	28	0.0	-16.13	264.59	0.49	-15.64
CCCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706787	0	41	0.0	-11.46	342.10	6.51	-4.95
COCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706788	0	34	0.0	-14.71	299.85	1.87	-12.84
CC1=NC(C)=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706789	0	32	0.0	-16.28	286.37	1.10	-15.18
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706790	0	28	0.0	-18.65	265.12	-2.19	-20.84
CC1(C(=O)CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004706791	0	32	0.0	-17.46	285.59	3.96	-13.50
CCN1N=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706792	0	32	0.0	-15.48	285.46	3.97	-11.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004706793	0	27	0.0	-13.97	252.87	1.36	-12.61
CN1N=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706794	0	28	0.0	-17.89	264.63	0.64	-17.25
COC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706795	0	30	0.0	-13.25	264.68	2.09	-11.16
CC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706796	0	34	0.0	-17.37	294.14	3.81	-13.56
COCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706797	0	33	0.0	-12.37	289.78	2.46	-9.91
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706798	0	33	0.0	-15.70	289.13	3.89	-11.81
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCF	REAL250004706799	0	29	0.0	-12.26	262.70	3.53	-8.73
CC(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706800	0	33	0.0	-11.43	297.59	4.57	-6.86
N#CC[C@@H](O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706801	0	28	0.0	-20.75	263.39	0.34	-20.41
CN1C=NC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706802	0	33	0.0	-15.88	294.30	4.74	-11.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004706803	0	25	0.0	-14.43	251.78	1.51	-12.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004706804	0	25	0.0	-15.83	251.67	1.24	-14.59
C=C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706805	0	30	0.0	-11.37	269.07	3.84	-7.53
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCF	REAL250004706806	0	32	0.0	-13.19	284.20	4.31	-8.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004706807	0	35	0.0	-14.79	293.52	4.12	-10.67
CCOC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706808	0	37	0.0	-12.35	316.15	3.85	-8.50
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004706809	0	27	0.0	-15.98	252.93	1.27	-14.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CSC=N1	REAL250004706810	0	29	0.0	-13.93	278.82	2.65	-11.28
O=C1NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004706811	0	26	0.0	-15.87	263.64	-0.51	-16.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004706812	0	26	0.0	-14.23	246.83	-0.03	-14.26
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004706812	1	26	0.0	-17.76	246.94	0.04	-17.72
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706813	0	29	0.0	-16.67	269.39	3.04	-13.63
O=C1CCCN1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706814	0	31	0.0	-19.08	273.84	2.76	-16.32
CC1(C)OCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706815	0	35	0.0	-14.53	301.95	2.33	-12.20
O=C1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CN1	REAL250004706816	0	31	0.0	-15.83	271.12	0.12	-15.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004706817	0	25	0.0	-13.63	250.74	0.81	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004706818	0	29	0.0	-13.77	269.50	3.02	-10.75
CC(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706819	0	30	0.0	-12.24	266.41	0.10	-12.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOC1	REAL250004706820	0	34	0.0	-12.53	289.79	2.66	-9.87
COC(=O)C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706821	0	35	0.0	-16.73	307.39	3.91	-12.82
CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706822	0	33	0.0	-19.78	294.67	1.23	-18.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004706823	0	27	0.0	-11.58	263.01	3.81	-7.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1=CON=C1	REAL250004706824	0	32	0.0	-16.01	291.00	3.81	-12.20
CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706825	0	32	0.0	-14.68	289.60	3.66	-11.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004706826	0	37	0.0	-11.34	310.31	5.85	-5.49
C=CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706827	0	33	0.0	-11.61	290.41	4.73	-6.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004706828	0	27	0.0	-11.18	265.38	3.45	-7.73
CC1=NC=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706829	0	33	0.0	-14.57	294.75	4.24	-10.33
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004706830	0	29	0.0	-17.64	274.41	2.99	-14.65
CN1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706831	1	35	0.0	-12.02	285.16	2.57	-9.45
CC(=O)CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706832	0	37	0.0	-17.37	322.19	4.86	-12.51
CN1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706833	1	35	0.0	-12.02	285.16	2.57	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004706834	0	29	0.0	-13.77	269.50	3.02	-10.75
N#CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706835	0	31	0.0	-14.31	293.89	5.25	-9.06
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CN=C1	REAL250004706836	0	32	0.0	-13.30	289.35	3.85	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOCC1	REAL250004706837	0	37	0.0	-12.65	306.44	3.40	-9.25
CC1=NON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706838	0	28	0.0	-17.52	260.32	1.50	-16.02
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CO1	REAL250004706839	0	29	0.0	-17.00	270.43	0.22	-16.78
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1O	REAL250004706840	0	37	0.0	-13.00	298.80	1.85	-11.15
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004706841	0	29	0.0	-20.41	269.03	2.21	-18.20
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1	REAL250004706841	1	29	0.0	-18.26	269.62	1.82	-16.44
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC(O)CC1	REAL250004706842	0	37	0.0	-13.36	302.02	1.67	-11.69
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=NNN=C1	REAL250004706843	0	29	0.0	-14.20	268.31	0.69	-13.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CNN=N1	REAL250004706843	1	29	0.0	-18.30	268.40	0.77	-17.53
COCC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004706844	0	37	0.0	-11.40	300.57	4.55	-6.85
C#CCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706845	0	26	0.0	-14.56	245.77	1.27	-13.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOCC1	REAL250004706846	0	37	0.0	-12.65	306.44	3.40	-9.25
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706847	0	29	0.0	-14.29	263.67	2.84	-11.45
O=C1NCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706848	0	34	0.0	-18.17	294.48	0.92	-17.25
CCC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706849	0	32	0.0	-13.98	290.29	3.86	-10.12
COC1(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004706850	0	37	0.0	-11.62	310.02	3.49	-8.13
C=CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706851	0	31	0.0	-13.33	279.13	3.15	-10.18
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)SN=N1	REAL250004706852	0	28	0.0	-14.00	267.42	2.13	-11.87
O=C1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706853	0	30	0.0	-20.14	269.74	3.61	-16.53
CN1C=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706854	0	30	0.0	-17.73	271.15	3.27	-14.46
CN1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)OC1=O	REAL250004706855	0	32	0.0	-22.98	286.32	2.09	-20.89
CCOC1CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706856	0	34	0.0	-11.26	289.17	2.99	-8.27
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NC=N1	REAL250004706857	0	31	0.0	-15.76	284.49	3.46	-12.30
CN1N=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706858	0	29	0.0	-15.72	269.89	1.07	-14.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004706859	0	25	0.0	-15.83	251.67	1.24	-14.59
O=C1NCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706860	0	34	0.0	-18.17	294.48	0.92	-17.25
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706861	0	32	0.0	-12.96	288.12	2.73	-10.23
CC(C)(C)CCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706862	0	39	0.0	-11.93	316.11	3.26	-8.67
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004706863	0	30	0.0	-13.02	274.41	4.09	-8.93
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706864	0	26	0.0	-16.90	247.53	2.13	-14.77
CC(C)(C)CC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706865	0	37	0.0	-16.98	310.30	4.70	-12.28
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CNN=C1	REAL250004706866	0	30	0.0	-14.18	274.37	2.10	-12.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004706867	0	27	0.0	-15.98	252.93	1.27	-14.71
CC(C)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706868	0	30	0.0	-12.04	265.29	3.85	-8.19
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)SC=N1	REAL250004706869	0	29	0.0	-13.25	271.76	2.72	-10.53
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC(O)C1	REAL250004706870	0	37	0.0	-13.45	299.85	1.81	-11.64
CC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706871	0	32	0.0	-14.56	281.62	3.95	-10.61
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CCC1	REAL250004706872	0	34	0.0	-12.97	293.37	3.98	-8.99
O=C1NCCN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706873	0	33	0.0	-21.83	293.17	0.54	-21.29
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC	REAL250004706874	0	37	0.0	-15.16	311.20	3.66	-11.50
CCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706875	0	31	0.0	-18.10	278.58	3.58	-14.52
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706876	0	37	0.0	-17.48	308.36	4.30	-13.18
CN1N=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706877	0	29	0.0	-16.35	262.82	1.35	-15.00
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706878	0	30	0.0	-20.46	269.45	1.54	-18.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004706879	0	26	0.0	-15.73	248.01	2.18	-13.55
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCC1	REAL250004706880	0	31	0.0	-12.06	271.54	1.94	-10.12
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCCC1	REAL250004706881	0	34	0.0	-12.01	283.17	2.43	-9.58
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004706882	0	29	0.0	-16.15	270.26	4.27	-11.88
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706883	0	29	0.0	-15.79	269.95	3.05	-12.74
CN1N=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706884	0	29	0.0	-15.72	269.89	1.07	-14.65
CC(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706885	0	35	0.0	-11.31	295.17	4.67	-6.64
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=C1F	REAL250004706886	0	29	0.0	-13.46	269.37	3.26	-10.20
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)Cl	REAL250004706887	0	26	0.0	-10.99	263.05	3.44	-7.55
CCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706888	0	30	0.0	-13.52	264.01	0.85	-12.67
CCCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706889	0	33	0.0	-13.39	285.50	1.62	-11.77
CC(C)C(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706890	0	33	0.0	-12.33	277.83	1.34	-10.99
COC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706891	0	30	0.0	-15.73	280.95	0.46	-15.27
CC(C)OC1CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706892	0	37	0.0	-13.90	310.02	3.75	-10.15
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004706893	0	37	0.0	-11.34	310.31	5.85	-5.49
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1(O)CCC1	REAL250004706894	0	31	0.0	-12.24	265.49	0.94	-11.30
CC1=NN(C)C=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706895	0	33	0.0	-15.35	289.26	3.19	-12.16
CC1(C)CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706896	0	39	0.0	-10.91	314.32	5.57	-5.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004706897	0	30	0.0	-14.93	275.50	2.85	-12.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CN=CS1	REAL250004706898	0	29	0.0	-13.04	279.28	2.86	-10.18
CC1(C)CCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	REAL250004706899	0	35	0.0	-16.68	297.40	3.90	-12.78
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004706900	0	34	0.0	-12.96	290.65	1.49	-11.47
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706901	0	37	0.0	-17.48	308.36	4.30	-13.18
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC(F)(F)F	REAL250004706902	0	29	0.0	-13.83	274.24	3.77	-10.06
CCC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004706903	0	33	0.0	-11.85	282.21	3.05	-8.80
COC(CC(C)C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706904	0	39	0.0	-12.21	322.15	4.00	-8.21
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1(F)CCOCC1	REAL250004706905	0	34	0.0	-13.44	283.99	2.73	-10.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC1CCC1	REAL250004706906	0	37	0.0	-12.83	314.43	4.69	-8.14
O=C1C2=CC=CC=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004706907	0	31	0.0	-12.72	272.49	0.50	-12.22
CN1C=NC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706908	0	33	0.0	-15.88	294.30	4.74	-11.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CCCC1	REAL250004706909	0	31	0.0	-11.35	271.26	4.56	-6.79
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCOC1	REAL250004706910	0	37	0.0	-13.36	310.05	3.40	-9.96
CS(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706911	0	28	0.0	-19.93	267.37	0.41	-19.52
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)Cl	REAL250004706912	0	26	0.0	-10.99	263.05	3.44	-7.55
CC(C)CC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706913	0	37	0.0	-13.49	316.36	4.68	-8.81
CC(C)(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004706914	0	39	0.0	-11.25	313.54	5.52	-5.73
CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004706915	0	32	0.0	-13.90	289.47	3.69	-10.21
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CS1	REAL250004706916	0	30	0.0	-11.92	284.88	4.61	-7.31
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004706917	0	25	0.0	-13.63	250.74	0.81	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004706918	0	24	0.0	-10.60	256.46	3.50	-7.10
COC(=O)C=C(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706919	0	33	0.0	-14.16	298.26	3.78	-10.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004706920	0	25	0.0	-14.43	251.78	1.51	-12.92
CN1CCC[C@@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706921	1	35	0.0	-12.01	285.29	2.67	-9.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004706922	0	27	0.0	-15.26	271.24	3.22	-12.04
N#CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCCC1	REAL250004706923	0	34	0.0	-17.42	287.60	4.67	-12.75
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706924	0	33	0.0	-12.04	283.00	0.63	-11.41
O=C1CC[C@@H](CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004706925	0	31	0.0	-18.71	270.60	1.28	-17.43
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004706926	0	30	0.0	-11.23	260.97	3.91	-7.32
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004706927	0	31	0.0	-15.37	277.61	-0.51	-15.88
C=C(Cl)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706928	0	24	0.0	-12.98	241.07	2.91	-10.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004706929	0	26	0.0	-13.48	257.78	2.10	-11.38
CCC(CC)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706930	0	35	0.0	-11.03	285.21	4.77	-6.26
CCC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706931	0	38	0.0	-11.15	304.07	4.77	-6.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC2CC2C1	REAL250004706932	0	37	0.0	-11.07	297.66	5.61	-5.46
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCCO1	REAL250004706933	0	37	0.0	-12.88	309.13	3.76	-9.12
CC(C)(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706934	0	36	0.0	-11.47	314.18	5.05	-6.42
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004706935	0	24	0.0	-10.60	256.46	3.50	-7.10
CC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706936	0	29	0.0	-15.38	267.67	3.28	-12.10
CC(C)C(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706937	0	33	0.0	-12.33	277.83	1.34	-10.99
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1COCOC1	REAL250004706938	0	32	0.0	-14.09	272.83	1.18	-12.91
CN1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	REAL250004706939	0	34	0.0	-20.94	290.87	3.63	-17.31
CC1CCCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706940	0	39	0.0	-10.97	308.59	5.83	-5.14
N#CCC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004706941	0	31	0.0	-17.51	273.90	4.75	-12.76
NC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706942	0	31	0.0	-13.25	271.99	2.47	-10.78
CC(C)(CO)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706943	0	33	0.0	-11.96	270.11	0.81	-11.15
CN1C=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706944	0	30	0.0	-17.19	275.09	4.15	-13.04
CC(C)CC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706945	0	35	0.0	-15.58	300.52	4.36	-11.22
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CN1	REAL250004706946	0	30	0.0	-18.26	274.37	2.30	-15.96
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004706946	1	30	0.0	-15.51	274.39	2.27	-13.24
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004706947	0	26	0.0	-13.97	257.83	2.68	-11.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CC=N1	REAL250004706948	0	32	0.0	-14.38	288.70	3.85	-10.53
CCOC(=O)C=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706949	0	33	0.0	-16.32	303.72	4.16	-12.16
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCC1	REAL250004706950	0	36	0.0	-11.45	304.34	5.47	-5.98
COCC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004706951	0	34	0.0	-14.30	295.34	1.59	-12.71
CC1=CN=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706952	0	32	0.0	-14.92	282.97	3.88	-11.04
CN1C=C(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)N=N1	REAL250004706953	0	32	0.0	-19.32	291.30	2.10	-17.22
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC(=O)NC=C1	REAL250004706954	0	30	0.0	-21.11	277.71	1.77	-19.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004706955	0	26	0.0	-13.97	257.83	2.68	-11.29
CCCC(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706956	0	41	0.0	-11.32	334.90	6.08	-5.24
CC(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706957	0	30	0.0	-12.24	266.41	0.10	-12.14
N#CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706958	0	27	0.0	-18.03	255.46	3.12	-14.91
COC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCC1	REAL250004706959	0	37	0.0	-11.95	306.65	4.39	-7.56
CC1(C)CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706960	0	36	0.0	-11.11	301.26	5.01	-6.10
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004706961	0	37	0.0	-11.60	311.85	4.86	-6.74
C#CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706962	0	29	0.0	-15.38	272.01	3.11	-12.27
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004706963	0	26	0.0	-18.59	247.63	1.97	-16.62
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004706963	1	26	0.0	-19.34	247.04	2.36	-16.98
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC=CC1	REAL250004706964	0	31	0.0	-11.59	265.72	4.35	-7.24
CC1(C)CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)CO1	REAL250004706965	0	34	0.0	-12.99	278.02	3.91	-9.08
CC(C)=CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706966	0	33	0.0	-11.42	286.15	4.58	-6.84
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCC1	REAL250004706967	0	33	0.0	-11.44	282.80	4.69	-6.75
CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)COC1	REAL250004706968	0	31	0.0	-11.99	263.36	2.19	-9.80
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004706969	0	29	0.0	-16.66	269.95	3.01	-13.65
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004706970	0	28	0.0	-16.79	274.22	1.67	-15.12
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004706971	0	32	0.0	-13.49	289.51	3.71	-9.78
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706972	0	29	0.0	-16.36	270.43	0.45	-15.91
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC2CC2C1	REAL250004706973	0	34	0.0	-11.36	285.20	5.19	-6.17
CC(Cl)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706974	0	27	0.0	-11.46	261.14	3.69	-7.77
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1=COC=C1	REAL250004706975	0	29	0.0	-22.19	277.02	3.01	-19.18
CC(=O)C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706976	0	34	0.0	-17.30	297.12	3.77	-13.53
CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706977	0	29	0.0	-16.97	270.43	0.42	-16.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1COCCO1	REAL250004706978	0	32	0.0	-14.07	276.16	1.83	-12.24
CCN(C#N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706979	0	32	0.0	-15.24	290.00	6.15	-9.09
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NN=CS1	REAL250004706980	0	25	0.0	-17.04	252.25	0.95	-16.09
COC(=O)CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706981	0	35	0.0	-14.92	311.57	4.20	-10.72
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004706982	0	29	0.0	-14.66	274.34	3.04	-11.62
CCCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706983	0	30	0.0	-12.29	261.49	1.53	-10.76
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCCCC1	REAL250004706984	0	37	0.0	-12.10	304.01	3.18	-8.92
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCOCC1	REAL250004706985	0	35	0.0	-12.89	295.07	0.77	-12.12
CC(C)SCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706986	0	30	0.0	-13.64	276.63	3.78	-9.86
CC1OCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706987	0	34	0.0	-11.78	279.13	2.40	-9.38
CC(C)OC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706988	0	33	0.0	-16.51	294.81	3.58	-12.93
CC1(C)COC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706989	0	37	0.0	-13.99	308.94	3.41	-10.58
CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)CC(C)(C)C	REAL250004706990	0	41	0.0	-10.74	315.27	5.73	-5.01
CC1=NC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706991	0	31	0.0	-14.50	271.69	1.66	-12.84
COC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706992	0	34	0.0	-13.32	294.24	2.90	-10.42
CCCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706993	0	30	0.0	-12.29	261.49	1.53	-10.76
C=CCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706994	0	28	0.0	-12.50	252.90	1.31	-11.19
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1CCCC1	REAL250004706995	1	35	0.0	-11.52	292.47	1.67	-9.85
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1CCOCC1	REAL250004706996	0	36	0.0	-12.60	301.45	0.34	-12.26
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CC=N1	REAL250004706998	0	32	0.0	-14.38	288.70	3.85	-10.53
CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004706999	0	38	0.0	-10.59	297.06	4.52	-6.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=NC=CC=N1	REAL250004707000	0	31	0.0	-15.95	284.48	2.83	-13.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CN=CC=N1	REAL250004707001	0	31	0.0	-14.74	283.49	1.98	-12.76
CC1(C)COC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707002	0	37	0.0	-13.99	308.94	3.41	-10.58
CC(C(=O)C(C)(C)C)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707003	0	37	0.0	-17.09	303.71	5.32	-11.77
CC(C)COCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707004	0	33	0.0	-12.14	281.60	2.22	-9.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CC1	REAL250004707005	0	33	0.0	-11.56	287.71	4.95	-6.61
CN1N=NN=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707006	0	31	0.0	-18.94	283.78	1.59	-17.35
CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004707007	0	38	0.0	-10.59	297.06	4.52	-6.07
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707008	0	29	0.0	-14.29	263.67	2.84	-11.45
CC(C)C(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707009	0	36	0.0	-11.74	301.24	1.64	-10.10
O=C(OCN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCC1	REAL250004707010	0	33	0.0	-15.05	288.31	4.21	-10.84
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCCOC1	REAL250004707011	0	35	0.0	-13.37	295.73	0.82	-12.55
CC1=NSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707012	0	29	0.0	-13.61	279.57	3.27	-10.34
C=CC=CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707013	0	31	0.0	-11.83	282.67	4.59	-7.24
O=C1OCCN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707014	0	32	0.0	-20.10	289.41	1.98	-18.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=NN=N1	REAL250004707015	0	28	0.0	-18.60	264.03	2.03	-16.57
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707016	0	30	0.0	-20.46	269.45	1.54	-18.92
CC(C)C(=O)N(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707017	0	36	0.0	-18.44	301.07	3.23	-15.21
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NOCC1	REAL250004707018	0	28	0.0	-19.43	257.75	1.69	-17.74
CC(C)OC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707019	0	35	0.0	-13.20	310.68	4.23	-8.97
CN1N=CC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707020	0	33	0.0	-14.14	294.79	3.18	-10.96
N#CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707021	0	28	0.0	-15.75	275.03	3.54	-12.21
CC1=CON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707022	0	29	0.0	-14.97	263.66	2.82	-12.15
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004707023	0	30	0.0	-11.23	260.97	3.91	-7.32
CN(C)C(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707024	0	31	0.0	-18.31	277.00	1.62	-16.69
O=C(OCN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707025	0	30	0.0	-16.44	272.80	3.92	-12.52
CC(F)(F)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707026	0	32	0.0	-15.26	288.73	4.29	-10.97
CC1=CNN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707027	0	30	0.0	-16.09	269.05	1.95	-14.14
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)NN=C1	REAL250004707027	1	30	0.0	-13.64	265.87	1.84	-11.80
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC12CCOC2	REAL250004707028	0	35	0.0	-12.57	299.69	3.23	-9.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004707029	0	37	0.0	-11.38	319.79	6.43	-4.95
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCCO	REAL250004707030	0	36	0.0	-13.54	310.52	1.62	-11.92
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707031	0	29	0.0	-13.39	279.72	2.82	-10.57
CC(C#N)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707032	0	28	0.0	-14.90	264.56	3.54	-11.36
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707033	0	31	0.0	-20.26	277.89	2.29	-17.97
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CC1	REAL250004707034	0	31	0.0	-14.35	276.94	3.02	-11.33
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CC2(CCC2)C1	REAL250004707035	0	34	0.0	-11.10	277.51	4.93	-6.17
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=NS1	REAL250004707036	0	29	0.0	-13.06	279.33	3.44	-9.62
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707037	0	33	0.0	-11.40	287.57	4.86	-6.54
CC(F)(F)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707038	0	32	0.0	-15.26	288.73	4.29	-10.97
N#CC1=CN=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707039	0	30	0.0	-14.12	288.75	3.48	-10.64
CC(F)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707040	0	29	0.0	-12.93	261.96	3.46	-9.47
CC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707041	0	26	0.0	-16.74	241.97	2.36	-14.38
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1(Cl)CC1	REAL250004707042	0	29	0.0	-14.76	283.43	3.96	-10.80
COCC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(C)C	REAL250004707043	0	39	0.0	-11.93	313.42	3.23	-8.70
NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707044	0	28	0.0	-19.31	269.98	-3.18	-22.49
CC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707045	0	32	0.0	-14.56	281.62	3.95	-10.61
CCOCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707046	0	37	0.0	-14.64	321.71	2.83	-11.81
CC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707047	0	28	0.0	-14.04	257.81	2.50	-11.54
CCC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707048	0	32	0.0	-15.98	291.92	1.21	-14.77
CC1CC1C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707049	0	32	0.0	-17.75	289.27	4.26	-13.49
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CCOC1	REAL250004707050	0	35	0.0	-13.93	301.68	2.04	-11.89
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004707051	0	26	0.0	-13.87	257.63	1.87	-12.00
O=C1OCCN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707052	0	32	0.0	-20.10	289.41	1.98	-18.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004707053	0	27	0.0	-11.58	263.01	3.81	-7.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCOC1CCC1	REAL250004707054	0	37	0.0	-13.36	317.28	4.04	-9.32
C=C(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707055	0	33	0.0	-11.77	290.53	4.61	-7.16
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCN1C=NC=N1	REAL250004707056	0	32	0.0	-19.50	291.78	5.05	-14.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCC1CC1	REAL250004707057	0	39	0.0	-11.54	330.71	6.51	-5.03
CC1=CON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707058	0	29	0.0	-14.97	263.66	2.82	-12.15
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004707059	0	31	0.0	-14.25	284.50	2.84	-11.41
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC(F)F	REAL250004707060	0	27	0.0	-13.54	255.98	1.96	-11.58
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CC1	REAL250004707061	0	31	0.0	-14.35	276.94	3.02	-11.33
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCN1C=CN=C1	REAL250004707062	0	33	0.0	-17.77	296.49	5.20	-12.57
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NON=C1	REAL250004707063	0	25	0.0	-16.69	244.66	0.89	-15.80
C#CCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707064	0	37	0.0	-12.88	326.38	6.25	-6.63
CC1=CN(C)N=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707065	0	33	0.0	-17.40	294.53	3.18	-14.22
COCC(C)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707066	0	34	0.0	-13.79	296.44	3.07	-10.72
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CCCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707188	0	34	0.0	-18.23	300.08	4.36	-13.87
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCCO1	REAL250004707189	0	33	0.0	-21.23	293.29	3.41	-17.82
CC(C)OC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707190	0	33	0.0	-16.51	294.81	3.58	-12.93
C=CCSCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707191	0	28	0.0	-11.81	270.28	3.70	-8.11
CC(C)CSCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707192	0	33	0.0	-11.38	297.77	4.51	-6.87
CCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707193	0	33	0.0	-12.98	287.73	3.38	-9.60
C=CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004707194	0	34	0.0	-10.81	282.63	4.85	-5.96
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004707195	0	28	0.0	-14.41	262.81	2.85	-11.56
CC(C)OCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707196	0	37	0.0	-15.61	318.99	1.09	-14.52
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004707197	0	26	0.0	-14.36	257.81	2.01	-12.35
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C(C)O1	REAL250004707198	0	32	0.0	-16.72	285.91	1.15	-15.57
CC1=NSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707199	0	28	0.0	-14.30	274.67	2.15	-12.15
CCCCC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707200	0	35	0.0	-16.06	305.28	4.66	-11.40
CCCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707201	0	33	0.0	-13.39	285.50	1.62	-11.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCOC1	REAL250004707202	0	37	0.0	-12.16	306.38	3.41	-8.75
CC1CCC(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707203	0	37	0.0	-12.35	312.34	3.75	-8.60
CN1C=C(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)N=N1	REAL250004707204	0	32	0.0	-19.32	291.30	2.10	-17.22
CC1(C)CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004707205	0	34	0.0	-19.35	299.46	3.06	-16.29
C=C1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707206	0	31	0.0	-11.62	274.59	4.43	-7.19
CC1=NC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707207	0	31	0.0	-14.50	271.69	1.66	-12.84
CC1=NOC(C)=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707208	0	32	0.0	-13.69	280.19	3.79	-9.90
NC(=O)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707209	0	28	0.0	-30.50	265.31	-1.55	-32.05
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707210	0	28	0.0	-18.65	265.12	-2.19	-20.84
CNC(=O)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707211	0	31	0.0	-30.69	287.24	-0.14	-30.83
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1=CC=CN1	REAL250004707212	0	30	0.0	-21.59	279.86	2.75	-18.84
CCCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707213	0	36	0.0	-19.65	316.17	2.00	-17.65
CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707214	0	27	0.0	-20.39	251.68	-0.38	-20.77
CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707215	0	30	0.0	-19.88	273.17	0.47	-19.41
C=CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707216	0	31	0.0	-19.53	285.98	1.02	-18.51
CC(C)(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707217	0	35	0.0	-16.02	302.44	4.15	-11.87
CC(C)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707218	0	33	0.0	-13.08	286.50	3.32	-9.76
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N#CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707220	0	31	0.0	-27.03	294.02	0.97	-26.06
N#CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707221	0	31	0.0	-14.31	293.89	5.25	-9.06
CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707222	0	32	0.0	-16.70	289.64	3.75	-12.95
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CCCC1	REAL250004707223	0	34	0.0	-20.74	296.55	2.80	-17.94
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004707224	0	36	0.0	-11.10	290.93	5.01	-6.09
CCCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707225	0	35	0.0	-16.28	312.39	4.62	-11.66
CC1=CC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707226	0	33	0.0	-13.72	286.37	5.76	-7.96
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCO1	REAL250004707227	0	32	0.0	-13.81	276.21	2.05	-11.76
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004707228	0	30	0.0	-13.54	274.09	5.03	-8.51
CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707229	0	30	0.0	-13.14	266.23	2.58	-10.56
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707230	0	29	0.0	-16.67	269.39	3.04	-13.63
N#CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=C1	REAL250004707231	0	31	0.0	-13.63	293.89	5.26	-8.37
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707232	0	26	0.0	-16.90	247.53	2.13	-14.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=CC1=CC=CC=C1	REAL250004707233	0	34	0.0	-13.60	304.07	6.17	-7.43
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CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707236	0	30	0.0	-20.46	269.45	1.54	-18.92
CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=C1	REAL250004707237	0	33	0.0	-12.27	294.44	5.54	-6.73
CC(C)CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707238	0	36	0.0	-19.43	313.55	1.97	-17.46
CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707239	0	33	0.0	-19.78	294.67	1.23	-18.55
CCN(CC)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707240	0	36	0.0	-19.91	311.23	3.46	-16.45
CC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707241	0	33	0.0	-19.92	293.80	1.28	-18.64
CCC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707242	0	36	0.0	-19.71	314.43	2.24	-17.47
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CS1	REAL250004707243	0	29	0.0	-15.10	279.57	2.58	-12.52
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004707244	0	34	0.0	-12.77	285.30	3.81	-8.96
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CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707246	0	33	0.0	-12.26	294.44	5.53	-6.73
C=C(Cl)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707247	0	24	0.0	-12.98	241.07	2.91	-10.07
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CC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707249	0	34	0.0	-17.37	294.14	3.81	-13.56
CCOC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707250	0	35	0.0	-17.20	311.93	4.34	-12.86
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CC(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707254	0	32	0.0	-11.29	273.68	3.89	-7.40
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CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004707256	0	29	0.0	-16.66	269.95	3.01	-13.65
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CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707258	0	33	0.0	-12.26	294.44	5.53	-6.73
C#CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707259	0	29	0.0	-19.31	278.95	0.96	-18.35
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CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707261	0	29	0.0	-15.79	269.95	3.05	-12.74
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004707262	0	28	0.0	-17.27	264.60	0.40	-16.87
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CC1=CC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707268	0	33	0.0	-13.72	286.37	5.76	-7.96
NC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707269	0	27	0.0	-15.57	250.79	-1.35	-16.92
CCC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707270	0	31	0.0	-17.80	286.62	-1.43	-19.23
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707271	0	28	0.0	-16.13	264.59	0.49	-15.64
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NC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CS1	REAL250004707273	0	28	0.0	-15.61	272.93	0.83	-14.78
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CCC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707275	0	31	0.0	-15.92	286.08	1.10	-14.82
CN(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707276	1	31	0.0	-11.46	268.44	0.68	-10.78
CC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707277	0	31	0.0	-18.33	279.31	3.30	-15.03
CC(=O)CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707278	0	34	0.0	-15.31	300.81	4.08	-11.23
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CC(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707281	0	32	0.0	-11.29	273.68	3.89	-7.40
CCN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707282	0	33	0.0	-20.40	291.26	2.55	-17.85
O=C1CCCN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707283	0	34	0.0	-20.04	299.17	2.94	-17.10
CCCCC(CC)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707284	0	41	0.0	-10.49	320.82	5.82	-4.67
CCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707285	0	35	0.0	-11.43	299.10	4.95	-6.48
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CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707295	0	32	0.0	-11.40	277.60	4.17	-7.23
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CCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707297	0	38	0.0	-11.41	320.60	5.73	-5.68
CCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707298	0	38	0.0	-11.41	320.60	5.73	-5.68
CCOC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707299	0	35	0.0	-17.20	311.93	4.34	-12.86
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CN1C=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707301	0	30	0.0	-17.73	271.15	3.27	-14.46
CS(=O)(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707302	0	29	0.0	-19.94	276.75	-0.63	-20.57
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CCCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707304	0	36	0.0	-12.91	309.22	4.16	-8.75
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CC1=C(C)OC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707306	0	32	0.0	-17.36	291.06	1.01	-16.35
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004707307	0	30	0.0	-14.93	275.50	2.85	-12.08
CC(C)CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707308	0	39	0.0	-12.81	326.79	4.67	-8.14
CC(C)(C)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707309	0	36	0.0	-12.86	300.53	3.70	-9.16
CN(C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707310	0	34	0.0	-20.57	297.54	2.99	-17.58
N#CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707311	0	28	0.0	-20.17	272.52	0.19	-19.98
COC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707312	0	32	0.0	-17.46	290.07	3.42	-14.04
CN1C=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004707313	0	30	0.0	-14.94	275.84	2.67	-12.27
CCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004707314	0	31	0.0	-16.59	286.08	1.16	-15.43
NC(=O)CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707315	0	33	0.0	-17.17	293.79	0.23	-16.94
CC(=O)NCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707316	0	33	0.0	-17.14	295.42	0.95	-16.19
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004707317	0	30	0.0	-11.94	279.44	4.93	-7.01
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004707318	0	30	0.0	-13.54	274.09	5.03	-8.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCO	REAL250004707319	0	33	0.0	-14.13	289.03	0.83	-13.30
NC(=O)NC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707320	0	31	0.0	-24.55	286.35	-1.06	-25.61
O=C1C2=CC=CC=C2S(=O)(=O)N1C1C=CCCC1	REAL250004707321	0	31	0.0	-11.70	263.60	4.25	-7.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CS1	REAL250004707322	0	30	0.0	-11.99	284.76	4.72	-7.27
CN1N=NN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707323	0	28	0.0	-19.63	258.52	0.99	-18.64
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(O)CO	REAL250004707324	0	28	0.0	-17.06	254.61	-3.01	-20.07
CC(C)(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707325	0	35	0.0	-16.02	302.44	4.15	-11.87
CC(=O)OCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707326	0	35	0.0	-16.30	313.13	4.37	-11.93
CCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707327	0	28	0.0	-18.28	257.08	2.81	-15.47
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004707328	0	29	0.0	-16.15	270.26	4.27	-11.88
C[Si](C)(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707329	0	32	0.0	-11.67	278.45	6.54	-5.13
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004707330	0	36	0.0	-11.10	290.93	5.01	-6.09
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCO	REAL250004707331	0	30	0.0	-13.08	267.53	0.05	-13.03
CC1=NON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707332	0	28	0.0	-17.52	260.32	1.50	-16.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004707333	0	31	0.0	-15.37	277.61	-0.51	-15.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CN=C1	REAL250004707334	0	32	0.0	-13.30	289.35	3.85	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004707335	0	26	0.0	-14.55	247.99	2.44	-12.11
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707336	0	29	0.0	-17.93	267.88	3.59	-14.34
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707337	0	31	0.0	-17.72	277.93	3.43	-14.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004707338	0	34	0.0	-12.25	281.91	2.60	-9.65
COCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707339	0	33	0.0	-12.37	289.78	2.46	-9.91
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004707340	0	26	0.0	-16.34	255.50	3.11	-13.23
COC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707341	0	32	0.0	-17.46	290.07	3.42	-14.04
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CS1	REAL250004707342	0	30	0.0	-11.99	284.76	4.72	-7.27
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004707343	0	34	0.0	-12.77	285.30	3.81	-8.96
COC(=O)C[C@@H](O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707344	0	33	0.0	-19.65	297.17	1.21	-18.44
CSCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707345	0	30	0.0	-13.39	279.35	3.84	-9.55
COCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707346	0	36	0.0	-13.24	311.28	3.24	-10.00
CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707347	0	29	0.0	-16.97	270.43	0.42	-16.55
CN1N=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707348	0	29	0.0	-15.78	264.07	3.09	-12.69
C=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(=O)OCC	REAL250004707349	0	33	0.0	-15.05	298.13	4.82	-10.23
CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)COC1	REAL250004707350	0	31	0.0	-11.99	263.36	2.19	-9.80
CCSCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707351	0	30	0.0	-11.57	279.31	3.94	-7.63
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CC(C)OCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707353	0	36	0.0	-13.27	310.41	3.39	-9.88
C=CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707354	0	30	0.0	-11.68	268.92	3.95	-7.73
CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707355	0	32	0.0	-11.40	277.60	4.17	-7.23
CON(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707356	0	31	0.0	-17.64	283.38	1.44	-16.20
CC1=CSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707357	0	29	0.0	-14.16	279.61	2.60	-11.56
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004707358	0	34	0.0	-12.25	281.91	2.60	-9.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004707359	0	33	0.0	-11.04	273.96	4.68	-6.36
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707360	0	33	0.0	-15.70	289.13	3.89	-11.81
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COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707362	0	26	0.0	-16.90	247.53	2.13	-14.77
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CCC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707364	0	32	0.0	-16.46	291.92	1.21	-15.25
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(Cl)=CCl	REAL250004707365	0	24	0.0	-13.33	256.16	3.44	-9.89
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O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCO	REAL250004707367	0	33	0.0	-14.13	289.03	0.83	-13.30
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707368	0	29	0.0	-16.67	269.39	3.04	-13.63
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O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004707370	0	30	0.0	-11.23	260.97	3.91	-7.32
CCC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707371	0	38	0.0	-11.15	304.07	4.77	-6.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCCC1	REAL250004707372	0	39	0.0	-11.40	320.32	5.99	-5.41
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O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCCC1	REAL250004707374	0	39	0.0	-11.08	315.31	5.79	-5.29
CCOCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707375	0	33	0.0	-13.38	290.14	2.64	-10.74
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCC1	REAL250004707376	0	36	0.0	-11.20	299.38	5.23	-5.97
CN1C=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004707377	0	30	0.0	-14.94	275.84	2.67	-12.27
CN1C=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707378	0	30	0.0	-15.21	267.50	3.95	-11.26
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CC(C)(C#N)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707381	0	36	0.0	-14.46	310.63	4.69	-9.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCCO	REAL250004707382	0	36	0.0	-13.54	310.52	1.62	-11.92
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CC(C)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707387	0	33	0.0	-13.08	286.50	3.32	-9.76
CC(C)(C#N)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707388	0	36	0.0	-14.46	310.63	4.69	-9.77
CCC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707389	0	32	0.0	-11.19	267.49	3.78	-7.41
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NC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707391	0	30	0.0	-16.92	278.18	0.90	-16.02
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1C	REAL250004707392	0	33	0.0	-17.88	295.39	3.04	-14.84
COCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707393	0	32	0.0	-17.96	290.76	1.88	-16.08
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CSCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707395	0	30	0.0	-13.39	279.35	3.84	-9.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=CCl	REAL250004707396	0	24	0.0	-12.39	242.81	3.02	-9.37
CC(C)(C)OCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707397	0	39	0.0	-13.21	324.44	3.78	-9.43
N#CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004707398	0	28	0.0	-18.67	261.91	3.56	-15.11
CN1N=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707399	0	30	0.0	-14.13	267.47	2.39	-11.74
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707400	0	29	0.0	-13.39	279.72	2.82	-10.57
COCC#CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707401	0	29	0.0	-15.69	274.35	2.39	-13.30
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CC1=NC=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707403	0	33	0.0	-14.57	294.75	4.24	-10.33
CN(C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707404	0	34	0.0	-20.57	297.54	2.99	-17.58
COCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707405	0	34	0.0	-14.71	299.85	1.87	-12.84
CC1=CC=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707406	0	32	0.0	-16.52	281.67	3.94	-12.58
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004707407	0	26	0.0	-14.36	257.81	2.01	-12.35
CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N=C1	REAL250004707408	0	32	0.0	-14.36	289.43	3.68	-10.68
N#CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004707409	0	30	0.0	-15.82	288.90	3.39	-12.43
CCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707410	0	38	0.0	-11.41	320.60	5.73	-5.68
CN1C=NN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707411	0	29	0.0	-19.12	261.69	3.92	-15.20
CC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707412	0	31	0.0	-18.33	279.31	3.30	-15.03
CC(=O)NCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707413	0	33	0.0	-17.14	295.42	0.95	-16.19
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CCCC1	REAL250004707414	0	34	0.0	-20.74	296.55	2.80	-17.94
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NCC1CC1	REAL250004707415	0	34	0.0	-19.55	304.71	2.02	-17.53
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CN=C1	REAL250004707416	0	30	0.0	-14.64	274.99	4.45	-10.19
COC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707417	0	32	0.0	-17.46	290.07	3.42	-14.04
CN(C)C(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707418	0	34	0.0	-16.62	299.84	2.60	-14.02
CCC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004707419	0	32	0.0	-18.83	290.48	2.84	-15.99
CCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1	REAL250004707419	1	32	0.0	-17.69	291.07	2.45	-15.24
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004707420	0	30	0.0	-11.94	279.44	4.93	-7.01
CC1=CC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707421	0	32	0.0	-15.27	280.90	3.67	-11.60
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004707422	0	33	0.0	-11.04	273.96	4.68	-6.36
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707423	0	28	0.0	-16.79	274.22	1.67	-15.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1CCCCC1=O	REAL250004707424	0	34	0.0	-16.76	289.72	3.33	-13.43
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004707425	0	31	0.0	-13.61	269.48	3.19	-10.42
CC(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707426	0	35	0.0	-16.30	310.99	4.50	-11.80
CC(C)(C)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707427	0	36	0.0	-12.86	300.53	3.70	-9.16
C=C(CC)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707428	0	30	0.0	-11.08	266.14	3.82	-7.26
CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707429	0	29	0.0	-14.17	279.73	2.80	-11.37
N#CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=C1	REAL250004707430	0	31	0.0	-13.63	293.89	5.26	-8.37
CC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707431	0	31	0.0	-16.98	284.67	2.74	-14.24
CN1C=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N=N1	REAL250004707432	0	29	0.0	-19.08	269.83	1.37	-17.71
C=CCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707433	0	32	0.0	-18.08	291.39	4.14	-13.94
CC(C)(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707434	0	30	0.0	-13.05	256.34	0.77	-12.28
CN1N=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)NC1=O	REAL250004707435	1	30	0.0	-20.16	280.05	0.93	-19.23
CC(C)(C)C(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707436	0	35	0.0	-16.01	303.00	4.34	-11.67
N#CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N=C1	REAL250004707437	0	30	0.0	-14.73	288.88	3.45	-11.28
C=CCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707438	0	32	0.0	-18.08	291.39	4.14	-13.94
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004707439	0	34	0.0	-12.25	281.91	2.60	-9.65
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCOC1	REAL250004707440	0	33	0.0	-18.26	291.48	2.10	-16.16
CC1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004707441	0	39	0.0	-11.02	304.76	5.40	-5.62
CC1CCCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707442	0	39	0.0	-11.00	311.79	5.62	-5.38
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707443	0	33	0.0	-12.04	283.00	0.63	-11.41
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004707444	0	31	0.0	-12.67	262.36	2.14	-10.53
CCC=CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707445	0	33	0.0	-11.49	290.19	4.80	-6.69
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCCC1	REAL250004707446	0	39	0.0	-10.81	301.43	5.39	-5.42
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCC(=O)NC1=O	REAL250004707447	0	30	0.0	-16.40	264.56	-0.22	-16.62
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC	REAL250004707448	0	37	0.0	-15.16	311.20	3.66	-11.50
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC1CC1	REAL250004707449	0	34	0.0	-13.23	297.89	4.16	-9.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004707450	0	29	0.0	-12.91	274.28	3.15	-9.76
CCC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707451	0	34	0.0	-18.33	299.62	4.12	-14.21
COC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707452	0	30	0.0	-13.25	264.68	2.09	-11.16
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=NO1	REAL250004707454	0	29	0.0	-13.21	262.78	3.06	-10.15
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707455	0	33	0.0	-12.04	283.00	0.63	-11.41
CC(C)(C)C(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707458	0	35	0.0	-16.01	303.00	4.34	-11.67
CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707459	0	32	0.0	-11.40	277.60	4.17	-7.23
CC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707460	0	32	0.0	-15.36	289.48	3.71	-11.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004707461	0	32	0.0	-15.78	300.70	6.37	-9.41
CN(C)C(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707462	0	36	0.0	-20.68	311.99	2.89	-17.79
CC(O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707463	0	33	0.0	-13.71	287.95	0.88	-12.83
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707464	0	31	0.0	-15.74	283.16	1.79	-13.95
N#CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707465	0	27	0.0	-18.03	255.46	3.12	-14.91
O=C1C2=CC=CC=C2S(=O)(=O)N1COCC(F)(F)F	REAL250004707466	0	27	0.0	-13.63	259.56	1.19	-12.44
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004707467	0	33	0.0	-11.04	273.96	4.68	-6.36
CC1=CN=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707468	0	32	0.0	-13.65	289.32	3.73	-9.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004707469	0	34	0.0	-12.45	291.03	2.94	-9.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004707470	0	34	0.0	-12.45	291.03	2.94	-9.51
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707471	0	38	0.0	-11.27	311.34	5.07	-6.20
N#CC1=CC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707472	0	31	0.0	-16.12	282.38	5.25	-10.87
COC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707473	0	36	0.0	-12.80	297.89	2.67	-10.13
COC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004707474	0	31	0.0	-15.24	267.09	1.79	-13.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC(F)F	REAL250004707475	0	30	0.0	-17.31	279.24	2.88	-14.43
CN1C=C(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004707476	0	33	0.0	-15.00	297.33	3.41	-11.59
COCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707477	0	30	0.0	-13.41	268.28	1.68	-11.73
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004707478	0	33	0.0	-11.04	273.96	4.68	-6.36
CC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707479	0	35	0.0	-11.14	289.84	4.27	-6.87
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004707480	0	30	0.0	-11.46	266.21	4.17	-7.29
CN1N=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707483	0	30	0.0	-14.13	267.47	2.39	-11.74
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707484	0	31	0.0	-17.72	277.93	3.43	-14.29
CC1=CC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707485	0	32	0.0	-15.27	280.90	3.67	-11.60
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1OCCO1	REAL250004707486	0	32	0.0	-14.33	282.16	1.51	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004707487	0	30	0.0	-11.46	266.21	4.17	-7.29
C=C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707488	0	30	0.0	-11.37	269.07	3.84	-7.53
CC(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707489	0	33	0.0	-11.43	297.59	4.57	-6.86
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707490	0	38	0.0	-11.27	311.34	5.07	-6.20
O=C1NCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707491	0	29	0.0	-23.95	264.84	-0.93	-24.88
CC(C#N)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707492	0	31	0.0	-17.47	285.82	3.02	-14.45
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(F)F	REAL250004707493	0	25	0.0	-18.32	248.80	2.23	-16.09
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC(O)=C1	REAL250004707494	0	31	0.0	-14.15	284.06	2.01	-12.14
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCOC1	REAL250004707495	0	28	0.0	-13.69	243.99	1.14	-12.55
CC1=NOC(C)=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707496	0	32	0.0	-13.69	280.19	3.79	-9.90
COC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707497	0	35	0.0	-16.39	302.58	2.25	-14.14
CC(C)(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707498	0	36	0.0	-11.47	314.18	5.05	-6.42
CN1N=CC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707499	0	33	0.0	-14.14	294.79	3.18	-10.96
CN1C=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707500	0	30	0.0	-16.92	275.90	2.58	-14.34
CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004707501	0	33	0.0	-10.84	268.79	4.38	-6.46
NC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004707502	0	31	0.0	-13.96	283.08	1.84	-12.12
C=CCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707503	0	36	0.0	-11.68	311.91	5.51	-6.17
O=C(CC1CC1)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707504	0	32	0.0	-18.53	288.03	4.35	-14.18
CC(C)CC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707505	0	38	0.0	-10.86	305.91	5.03	-5.83
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCC1	REAL250004707506	0	32	0.0	-17.79	283.90	4.10	-13.69
COC(=O)C1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004707507	0	33	0.0	-16.26	290.08	5.04	-11.22
NC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707508	0	30	0.0	-16.92	278.18	0.90	-16.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CCCC1	REAL250004707509	0	37	0.0	-13.11	311.17	4.64	-8.47
COC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707510	0	35	0.0	-16.39	302.58	2.25	-14.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004707511	0	27	0.0	-16.47	254.18	2.71	-13.76
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=NC=C1	REAL250004707512	0	32	0.0	-13.30	289.40	3.86	-9.44
CC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCO1	REAL250004707513	0	37	0.0	-12.24	303.27	3.37	-8.87
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004707514	0	29	0.0	-13.20	274.40	3.12	-10.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004707515	0	26	0.0	-11.28	252.74	2.99	-8.29
CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707516	0	30	0.0	-13.14	266.23	2.58	-10.56
CC1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707517	0	34	0.0	-13.99	289.38	3.50	-10.49
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004707518	0	29	0.0	-13.20	274.40	3.12	-10.08
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCCC1	REAL250004707519	0	35	0.0	-17.78	301.03	4.71	-13.07
COC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCCC1	REAL250004707520	0	37	0.0	-12.10	290.99	4.34	-7.76
COCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707521	0	29	0.0	-21.40	269.80	2.17	-19.23
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707522	0	28	0.0	-16.13	264.59	0.49	-15.64
CCCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707523	0	41	0.0	-11.46	342.10	6.51	-4.95
COCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707524	0	34	0.0	-14.71	299.85	1.87	-12.84
CC1=NC(C)=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707525	0	32	0.0	-16.28	286.37	1.10	-15.18
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707526	0	28	0.0	-18.65	265.12	-2.19	-20.84
CC1(C(=O)CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004707527	0	32	0.0	-17.46	285.59	3.96	-13.50
CCN1N=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707528	0	32	0.0	-15.48	285.46	3.97	-11.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004707529	0	27	0.0	-13.97	252.87	1.36	-12.61
CN1N=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707530	0	28	0.0	-17.89	264.63	0.64	-17.25
COC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707531	0	30	0.0	-13.25	264.68	2.09	-11.16
CC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707532	0	34	0.0	-17.37	294.14	3.81	-13.56
COCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707533	0	33	0.0	-12.37	289.78	2.46	-9.91
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707534	0	33	0.0	-15.70	289.13	3.89	-11.81
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCF	REAL250004707535	0	29	0.0	-12.26	262.70	3.53	-8.73
CC(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707536	0	33	0.0	-11.43	297.59	4.57	-6.86
N#CC[C@@H](O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707537	0	28	0.0	-20.75	263.39	0.34	-20.41
CN1C=NC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707538	0	33	0.0	-15.88	294.30	4.74	-11.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004707539	0	25	0.0	-14.43	251.78	1.51	-12.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004707540	0	25	0.0	-15.83	251.67	1.24	-14.59
C=C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707541	0	30	0.0	-11.37	269.07	3.84	-7.53
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCF	REAL250004707542	0	32	0.0	-13.19	284.20	4.31	-8.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004707543	0	35	0.0	-14.79	293.52	4.12	-10.67
CCOC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707544	0	37	0.0	-12.35	316.15	3.85	-8.50
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004707545	0	27	0.0	-15.98	252.93	1.27	-14.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CSC=N1	REAL250004707546	0	29	0.0	-13.93	278.82	2.65	-11.28
O=C1NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707547	0	26	0.0	-15.87	263.64	-0.51	-16.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004707548	0	26	0.0	-14.23	246.83	-0.03	-14.26
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004707548	1	26	0.0	-17.76	246.94	0.04	-17.72
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707549	0	29	0.0	-16.67	269.39	3.04	-13.63
O=C1CCCN1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707550	0	31	0.0	-19.08	273.84	2.76	-16.32
CC1(C)OCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707551	0	35	0.0	-14.53	301.95	2.33	-12.20
O=C1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CN1	REAL250004707552	0	31	0.0	-15.83	271.12	0.12	-15.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004707553	0	25	0.0	-13.63	250.74	0.81	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004707554	0	29	0.0	-13.77	269.50	3.02	-10.75
CC(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707555	0	30	0.0	-12.24	266.41	0.10	-12.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOC1	REAL250004707556	0	34	0.0	-12.53	289.79	2.66	-9.87
COC(=O)C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707557	0	35	0.0	-16.73	307.39	3.91	-12.82
CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707558	0	33	0.0	-19.78	294.67	1.23	-18.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004707559	0	27	0.0	-11.58	263.01	3.81	-7.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1=CON=C1	REAL250004707560	0	32	0.0	-16.01	291.00	3.81	-12.20
CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707561	0	32	0.0	-14.68	289.60	3.66	-11.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004707562	0	37	0.0	-11.34	310.31	5.85	-5.49
C=CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707563	0	33	0.0	-11.61	290.41	4.73	-6.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004707564	0	27	0.0	-11.18	265.38	3.45	-7.73
CC1=NC=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707565	0	33	0.0	-14.57	294.75	4.24	-10.33
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004707566	0	29	0.0	-17.64	274.41	2.99	-14.65
CN1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707567	1	35	0.0	-12.02	285.16	2.57	-9.45
CC(=O)CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707568	0	37	0.0	-17.37	322.19	4.86	-12.51
CN1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707569	1	35	0.0	-12.02	285.16	2.57	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004707570	0	29	0.0	-13.77	269.50	3.02	-10.75
N#CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707571	0	31	0.0	-14.31	293.89	5.25	-9.06
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CN=C1	REAL250004707572	0	32	0.0	-13.30	289.35	3.85	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOCC1	REAL250004707573	0	37	0.0	-12.65	306.44	3.40	-9.25
CC1=NON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707574	0	28	0.0	-17.52	260.32	1.50	-16.02
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CO1	REAL250004707575	0	29	0.0	-17.00	270.43	0.22	-16.78
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1O	REAL250004707576	0	37	0.0	-13.00	298.80	1.85	-11.15
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004707577	0	29	0.0	-20.41	269.03	2.21	-18.20
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1	REAL250004707577	1	29	0.0	-18.26	269.62	1.82	-16.44
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC(O)CC1	REAL250004707578	0	37	0.0	-13.36	302.02	1.67	-11.69
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=NNN=C1	REAL250004707579	0	29	0.0	-14.20	268.31	0.69	-13.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CNN=N1	REAL250004707579	1	29	0.0	-18.30	268.40	0.77	-17.53
COCC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004707580	0	37	0.0	-11.40	300.57	4.55	-6.85
C#CCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707581	0	26	0.0	-14.56	245.77	1.27	-13.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOCC1	REAL250004707582	0	37	0.0	-12.65	306.44	3.40	-9.25
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707583	0	29	0.0	-14.29	263.67	2.84	-11.45
O=C1NCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707584	0	34	0.0	-18.17	294.48	0.92	-17.25
CCC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707585	0	32	0.0	-13.98	290.29	3.86	-10.12
COC1(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004707586	0	37	0.0	-11.62	310.02	3.49	-8.13
C=CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707587	0	31	0.0	-13.33	279.13	3.15	-10.18
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)SN=N1	REAL250004707588	0	28	0.0	-14.00	267.42	2.13	-11.87
O=C1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707589	0	30	0.0	-20.14	269.74	3.61	-16.53
CN1C=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707590	0	30	0.0	-17.73	271.15	3.27	-14.46
CN1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)OC1=O	REAL250004707591	0	32	0.0	-22.98	286.32	2.09	-20.89
CCOC1CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707592	0	34	0.0	-11.26	289.17	2.99	-8.27
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NC=N1	REAL250004707593	0	31	0.0	-15.76	284.49	3.46	-12.30
CN1N=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707594	0	29	0.0	-15.72	269.89	1.07	-14.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004707595	0	25	0.0	-15.83	251.67	1.24	-14.59
O=C1NCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707596	0	34	0.0	-18.17	294.48	0.92	-17.25
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707597	0	32	0.0	-12.96	288.12	2.73	-10.23
CC(C)(C)CCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707598	0	39	0.0	-11.93	316.11	3.26	-8.67
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004707599	0	30	0.0	-13.02	274.41	4.09	-8.93
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707600	0	26	0.0	-16.90	247.53	2.13	-14.77
CC(C)(C)CC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707601	0	37	0.0	-16.98	310.30	4.70	-12.28
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CNN=C1	REAL250004707602	0	30	0.0	-14.18	274.37	2.10	-12.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004707603	0	27	0.0	-15.98	252.93	1.27	-14.71
CC(C)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707604	0	30	0.0	-12.04	265.29	3.85	-8.19
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)SC=N1	REAL250004707605	0	29	0.0	-13.25	271.76	2.72	-10.53
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC(O)C1	REAL250004707606	0	37	0.0	-13.45	299.85	1.81	-11.64
CC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707607	0	32	0.0	-14.56	281.62	3.95	-10.61
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CCC1	REAL250004707608	0	34	0.0	-12.97	293.37	3.98	-8.99
O=C1NCCN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707609	0	33	0.0	-21.83	293.17	0.54	-21.29
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC	REAL250004707610	0	37	0.0	-15.16	311.20	3.66	-11.50
CCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707611	0	31	0.0	-18.10	278.58	3.58	-14.52
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707612	0	37	0.0	-17.48	308.36	4.30	-13.18
CN1N=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707613	0	29	0.0	-16.35	262.82	1.35	-15.00
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707614	0	30	0.0	-20.46	269.45	1.54	-18.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004707615	0	26	0.0	-15.73	248.01	2.18	-13.55
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCC1	REAL250004707616	0	31	0.0	-12.06	271.54	1.94	-10.12
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCCC1	REAL250004707617	0	34	0.0	-12.01	283.17	2.43	-9.58
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004707618	0	29	0.0	-16.15	270.26	4.27	-11.88
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707619	0	29	0.0	-15.79	269.95	3.05	-12.74
CN1N=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707620	0	29	0.0	-15.72	269.89	1.07	-14.65
CC(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707621	0	35	0.0	-11.31	295.17	4.67	-6.64
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=C1F	REAL250004707622	0	29	0.0	-13.46	269.37	3.26	-10.20
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)Cl	REAL250004707623	0	26	0.0	-10.99	263.05	3.44	-7.55
CCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707624	0	30	0.0	-13.52	264.01	0.85	-12.67
CCCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707625	0	33	0.0	-13.39	285.50	1.62	-11.77
CC(C)C(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707626	0	33	0.0	-12.33	277.83	1.34	-10.99
COC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707627	0	30	0.0	-15.73	280.95	0.46	-15.27
CC(C)OC1CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707628	0	37	0.0	-13.90	310.02	3.75	-10.15
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004707629	0	37	0.0	-11.34	310.31	5.85	-5.49
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1(O)CCC1	REAL250004707630	0	31	0.0	-12.24	265.49	0.94	-11.30
CC1=NN(C)C=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707631	0	33	0.0	-15.35	289.26	3.19	-12.16
CC1(C)CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707632	0	39	0.0	-10.91	314.32	5.57	-5.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004707633	0	30	0.0	-14.93	275.50	2.85	-12.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CN=CS1	REAL250004707634	0	29	0.0	-13.04	279.28	2.86	-10.18
CC1(C)CCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	REAL250004707635	0	35	0.0	-16.68	297.40	3.90	-12.78
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004707636	0	34	0.0	-12.96	290.65	1.49	-11.47
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707637	0	37	0.0	-17.48	308.36	4.30	-13.18
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC(F)(F)F	REAL250004707638	0	29	0.0	-13.83	274.24	3.77	-10.06
CCC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004707639	0	33	0.0	-11.85	282.21	3.05	-8.80
COC(CC(C)C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707640	0	39	0.0	-12.21	322.15	4.00	-8.21
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1(F)CCOCC1	REAL250004707641	0	34	0.0	-13.44	283.99	2.73	-10.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC1CCC1	REAL250004707642	0	37	0.0	-12.83	314.43	4.69	-8.14
O=C1C2=CC=CC=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004707643	0	31	0.0	-12.72	272.49	0.50	-12.22
CN1C=NC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707644	0	33	0.0	-15.88	294.30	4.74	-11.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CCCC1	REAL250004707645	0	31	0.0	-11.35	271.26	4.56	-6.79
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCOC1	REAL250004707646	0	37	0.0	-13.36	310.05	3.40	-9.96
CS(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707647	0	28	0.0	-19.93	267.37	0.41	-19.52
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)Cl	REAL250004707648	0	26	0.0	-10.99	263.05	3.44	-7.55
CC(C)(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707649	0	39	0.0	-11.25	313.54	5.52	-5.73
CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004707650	0	32	0.0	-13.90	289.47	3.69	-10.21
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CS1	REAL250004707651	0	30	0.0	-11.92	284.88	4.61	-7.31
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004707652	0	25	0.0	-13.63	250.74	0.81	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004707653	0	24	0.0	-10.60	256.46	3.50	-7.10
COC(=O)C=C(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707654	0	33	0.0	-14.16	298.26	3.78	-10.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004707655	0	25	0.0	-14.43	251.78	1.51	-12.92
CN1CCC[C@@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707656	1	35	0.0	-12.01	285.29	2.67	-9.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004707657	0	27	0.0	-15.26	271.24	3.22	-12.04
N#CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCCC1	REAL250004707658	0	34	0.0	-17.42	287.60	4.67	-12.75
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707659	0	33	0.0	-12.04	283.00	0.63	-11.41
O=C1CC[C@@H](CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004707660	0	31	0.0	-18.71	270.60	1.28	-17.43
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004707661	0	30	0.0	-11.23	260.97	3.91	-7.32
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004707662	0	31	0.0	-15.37	277.61	-0.51	-15.88
C=C(Cl)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707663	0	24	0.0	-12.98	241.07	2.91	-10.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004707664	0	26	0.0	-13.48	257.78	2.10	-11.38
CCC(CC)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707665	0	35	0.0	-11.03	285.21	4.77	-6.26
CCC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707666	0	38	0.0	-11.15	304.07	4.77	-6.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC2CC2C1	REAL250004707667	0	37	0.0	-11.07	297.66	5.61	-5.46
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCCO1	REAL250004707668	0	37	0.0	-12.88	309.13	3.76	-9.12
CC(C)(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707669	0	36	0.0	-11.47	314.18	5.05	-6.42
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004707670	0	24	0.0	-10.60	256.46	3.50	-7.10
CC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707671	0	29	0.0	-15.38	267.67	3.28	-12.10
CC(C)C(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707672	0	33	0.0	-12.33	277.83	1.34	-10.99
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1COCOC1	REAL250004707673	0	32	0.0	-14.09	272.83	1.18	-12.91
CN1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	REAL250004707674	0	34	0.0	-20.94	290.87	3.63	-17.31
CC1CCCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707675	0	39	0.0	-10.97	308.59	5.83	-5.14
N#CCC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004707676	0	31	0.0	-17.51	273.90	4.75	-12.76
NC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707677	0	31	0.0	-13.25	271.99	2.47	-10.78
CC(C)(CO)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707678	0	33	0.0	-11.96	270.11	0.81	-11.15
CN1C=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707679	0	30	0.0	-17.19	275.09	4.15	-13.04
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CCOC(=O)C=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707684	0	33	0.0	-16.32	303.72	4.16	-12.16
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COCC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004707686	0	34	0.0	-14.30	295.34	1.59	-12.71
CC1=CN=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707687	0	32	0.0	-14.92	282.97	3.88	-11.04
CN1C=C(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)N=N1	REAL250004707688	0	32	0.0	-19.32	291.30	2.10	-17.22
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CC1(C)CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707695	0	36	0.0	-11.11	301.26	5.01	-6.10
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707696	0	37	0.0	-11.60	311.85	4.86	-6.74
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CC1(C)CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)CO1	REAL250004707700	0	34	0.0	-12.99	278.02	3.91	-9.08
CC(C)=CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707701	0	33	0.0	-11.42	286.15	4.58	-6.84
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CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)COC1	REAL250004707703	0	31	0.0	-11.99	263.36	2.19	-9.80
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004707704	0	29	0.0	-16.66	269.95	3.01	-13.65
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707705	0	28	0.0	-16.79	274.22	1.67	-15.12
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004707706	0	32	0.0	-13.49	289.51	3.71	-9.78
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707707	0	29	0.0	-16.36	270.43	0.45	-15.91
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CC(Cl)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707709	0	27	0.0	-11.46	261.14	3.69	-7.77
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CC(=O)C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707711	0	34	0.0	-17.30	297.12	3.77	-13.53
CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707712	0	29	0.0	-16.97	270.43	0.42	-16.55
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COC(=O)CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707716	0	35	0.0	-14.92	311.57	4.20	-10.72
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CCCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707718	0	30	0.0	-12.29	261.49	1.53	-10.76
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O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCOCC1	REAL250004707720	0	35	0.0	-12.89	295.07	0.77	-12.12
CC(C)SCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707721	0	30	0.0	-13.64	276.63	3.78	-9.86
CC1OCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707722	0	34	0.0	-11.78	279.13	2.40	-9.38
CC(C)OC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707723	0	33	0.0	-16.51	294.81	3.58	-12.93
CC1(C)COC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707724	0	37	0.0	-13.99	308.94	3.41	-10.58
CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)CC(C)(C)C	REAL250004707725	0	41	0.0	-10.74	315.27	5.73	-5.01
CC1=NC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707726	0	31	0.0	-14.50	271.69	1.66	-12.84
COC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707727	0	34	0.0	-13.32	294.24	2.90	-10.42
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O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1CCCC1	REAL250004707730	1	35	0.0	-11.52	292.47	1.67	-9.85
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O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CC=N1	REAL250004707733	0	32	0.0	-14.38	288.70	3.85	-10.53
CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004707734	0	38	0.0	-10.59	297.06	4.52	-6.07
CC1(C)COC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707735	0	37	0.0	-13.99	308.94	3.41	-10.58
CC(C(=O)C(C)(C)C)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707736	0	37	0.0	-17.09	303.71	5.32	-11.77
CC(C)COCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707737	0	33	0.0	-12.14	281.60	2.22	-9.92
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CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004707740	0	38	0.0	-10.59	297.06	4.52	-6.07
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707741	0	29	0.0	-14.29	263.67	2.84	-11.45
CC(C)C(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707742	0	36	0.0	-11.74	301.24	1.64	-10.10
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CC1=NSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707745	0	29	0.0	-13.61	279.57	3.27	-10.34
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CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707749	0	30	0.0	-20.46	269.45	1.54	-18.92
CC(C)C(=O)N(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707750	0	36	0.0	-18.44	301.07	3.23	-15.21
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CC1=CON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707754	0	29	0.0	-14.97	263.66	2.82	-12.15
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CN(C)C(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707756	0	31	0.0	-18.31	277.00	1.62	-16.69
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CC(F)(F)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707758	0	32	0.0	-15.26	288.73	4.29	-10.97
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CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)NN=C1	REAL250004707759	1	30	0.0	-13.64	265.87	1.84	-11.80
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CC(C#N)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707764	0	28	0.0	-14.90	264.56	3.54	-11.36
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CC[C@@H]1C[C@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707769	0	33	0.0	-11.40	287.57	4.86	-6.54
CC(F)(F)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707770	0	32	0.0	-15.26	288.73	4.29	-10.97
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CC(F)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707772	0	29	0.0	-12.93	261.96	3.46	-9.47
CC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707773	0	26	0.0	-16.74	241.97	2.36	-14.38
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CC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707777	0	32	0.0	-14.56	281.62	3.95	-10.61
CCOCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707778	0	37	0.0	-14.64	321.71	2.83	-11.81
CCC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707779	0	32	0.0	-15.98	291.92	1.21	-14.77
CC1CC1C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707780	0	32	0.0	-17.75	289.27	4.26	-13.49
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O=C1C2=CC=CC=C2S(=O)(=O)N1CCCOC1CCC1	REAL250004707785	0	37	0.0	-13.36	317.28	4.04	-9.32
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CC1=CON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707789	0	29	0.0	-14.97	263.66	2.82	-12.15
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004707790	0	31	0.0	-14.25	284.50	2.84	-11.41
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O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCCO1	REAL250004707916	0	33	0.0	-21.23	293.29	3.41	-17.82
CC(C)OC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707917	0	33	0.0	-16.51	294.81	3.58	-12.93
C=CCSCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707918	0	28	0.0	-11.81	270.28	3.70	-8.11
CC(C)CSCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707919	0	33	0.0	-11.38	297.77	4.51	-6.87
CCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707920	0	33	0.0	-12.98	287.73	3.38	-9.60
C=CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004707921	0	34	0.0	-10.81	282.63	4.85	-5.96
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004707922	0	28	0.0	-14.41	262.81	2.85	-11.56
CC(C)OCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707923	0	37	0.0	-15.61	318.99	1.09	-14.52
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004707924	0	26	0.0	-14.36	257.81	2.01	-12.35
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C(C)O1	REAL250004707925	0	32	0.0	-16.72	285.91	1.15	-15.57
CC1=NSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707926	0	28	0.0	-14.30	274.67	2.15	-12.15
CCCCC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707927	0	35	0.0	-16.06	305.28	4.66	-11.40
CCCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707928	0	33	0.0	-13.39	285.50	1.62	-11.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCOC1	REAL250004707929	0	37	0.0	-12.16	306.38	3.41	-8.75
CC1CCC(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707930	0	37	0.0	-12.35	312.34	3.75	-8.60
CN1C=C(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)N=N1	REAL250004707931	0	32	0.0	-19.32	291.30	2.10	-17.22
CC1(C)CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004707932	0	34	0.0	-19.35	299.46	3.06	-16.29
C=C1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707933	0	31	0.0	-11.62	274.59	4.43	-7.19
CC1=NC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707934	0	31	0.0	-14.50	271.69	1.66	-12.84
O=C1C2=CC=CC=C2S(=O)(=O)N1CCSCCO	REAL250004707935	0	31	0.0	-12.96	290.73	0.61	-12.35
NC(=O)NC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707936	0	31	0.0	-26.59	278.82	-0.82	-27.41
CC1=NN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004707937	0	31	0.0	-21.17	278.09	-1.35	-22.52
CNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707938	0	30	0.0	-18.08	265.18	0.38	-17.70
CCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707939	0	33	0.0	-17.56	286.69	1.21	-16.35
C=CCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707940	0	34	0.0	-17.20	299.49	1.76	-15.44
CC(C)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707941	0	36	0.0	-13.25	298.15	4.52	-8.73
CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707942	0	35	0.0	-15.42	303.15	4.49	-10.93
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCCC1	REAL250004707943	0	39	0.0	-12.17	302.59	5.77	-6.40
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCO	REAL250004707944	0	30	0.0	-15.23	259.00	0.07	-15.16
C=C(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707945	0	30	0.0	-12.51	258.06	3.88	-8.63
CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707946	0	33	0.0	-13.32	277.88	3.79	-9.53
CCOC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707947	0	32	0.0	-15.38	282.89	3.79	-11.59
NC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707948	0	27	0.0	-22.15	242.48	-1.07	-23.22
COC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707949	0	29	0.0	-19.31	260.26	2.91	-16.40
CC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707950	0	32	0.0	-12.44	260.97	3.90	-8.54
N#CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707951	0	30	0.0	-17.49	268.43	3.92	-13.57
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707952	0	33	0.0	-18.07	282.59	2.26	-15.81
CCCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707953	0	36	0.0	-17.39	308.19	1.97	-15.42
CC(C)NC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707954	0	36	0.0	-17.48	307.31	2.02	-15.46
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCCO1	REAL250004707955	0	37	0.0	-13.33	297.65	4.82	-8.51
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C=C(Cl)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707957	0	27	0.0	-13.06	254.09	3.77	-9.29
CC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707958	0	28	0.0	-16.13	250.15	2.72	-13.41
CC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707959	0	37	0.0	-15.41	307.63	4.55	-10.86
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CC=NO1	REAL250004707960	0	29	0.0	-16.23	260.38	3.24	-12.99
CC(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707961	0	35	0.0	-12.85	286.64	4.70	-8.15
CC1=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=NO1	REAL250004707962	0	32	0.0	-17.66	282.90	3.83	-13.83
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CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707965	0	32	0.0	-12.99	269.08	4.19	-8.80
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CC1=NOC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004707973	0	31	0.0	-18.33	277.55	1.30	-17.03
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COCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707975	0	30	0.0	-13.53	256.03	2.83	-10.70
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O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CSC=N1	REAL250004707977	0	29	0.0	-15.67	269.46	2.67	-13.00
CC(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707978	0	35	0.0	-12.85	286.64	4.70	-8.15
CCN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707979	0	36	0.0	-18.08	304.78	3.27	-14.81
CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707980	0	32	0.0	-12.99	269.08	4.19	-8.80
CCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707981	0	38	0.0	-12.83	312.07	5.75	-7.08
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCC1	REAL250004707982	0	36	0.0	-12.40	286.09	5.35	-7.05
CCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707983	0	38	0.0	-12.83	312.07	5.75	-7.08
CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707984	0	35	0.0	-12.97	290.59	4.99	-7.98
CCCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707985	0	41	0.0	-12.84	333.57	6.53	-6.31
CCCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707986	0	41	0.0	-12.84	333.57	6.53	-6.31
CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707987	0	32	0.0	-12.99	269.08	4.19	-8.80
CN1C=CN=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707988	0	33	0.0	-19.08	284.57	4.08	-15.00
CC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707989	0	32	0.0	-12.44	260.97	3.90	-8.54
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CC=CC=N1	REAL250004707990	0	32	0.0	-16.37	278.66	3.83	-12.54
CCCCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707991	0	39	0.0	-13.04	320.88	5.37	-7.67
CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707992	0	33	0.0	-13.32	277.88	3.79	-9.53
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O=C1C2=CC=CC=C2CS(=O)(=O)N1C1C=CCCC1	REAL250004707995	0	34	0.0	-12.92	275.21	4.99	-7.93
CN1N=NN=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707996	0	31	0.0	-21.41	274.90	1.70	-19.71
CCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707997	0	31	0.0	-19.93	269.81	3.59	-16.34
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCN1C=NC=N1	REAL250004707998	0	32	0.0	-18.44	283.23	5.08	-13.36
C[Si](C)(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707999	0	35	0.0	-12.15	290.00	7.13	-5.02
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CC1=NON=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708001	0	31	0.0	-18.72	276.41	2.24	-16.48
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCOCCO	REAL250004708002	0	34	0.0	-16.45	289.26	0.63	-15.82
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CC=NO1	REAL250004708003	0	29	0.0	-16.23	260.38	3.24	-12.99
O=C(CN1C(=O)C2=CC=CC=C2CS1(=O)=O)C1CC1	REAL250004708004	0	32	0.0	-19.83	280.64	4.37	-15.46
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708005	0	34	0.0	-15.56	291.45	4.16	-11.40
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCOCC1	REAL250004708006	0	37	0.0	-13.59	293.61	3.35	-10.24
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCO	REAL250004708007	0	30	0.0	-15.23	259.00	0.07	-15.16
COC(=O)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708008	0	35	0.0	-16.93	303.04	4.22	-12.71
CSCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708009	0	33	0.0	-14.04	292.31	4.64	-9.40
COCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708010	0	39	0.0	-14.24	324.25	4.04	-10.20
CC1=CN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708011	0	32	0.0	-19.50	283.39	1.24	-18.26
CN1N=CN=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708012	0	32	0.0	-17.54	273.26	3.87	-13.67
CC1(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)COC1	REAL250004708013	0	34	0.0	-12.87	277.46	2.43	-10.44
CCSCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708014	0	33	0.0	-14.06	292.28	4.74	-9.32
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCOC1	REAL250004708015	0	34	0.0	-13.72	276.12	2.65	-11.07
CC(C)OCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708016	0	39	0.0	-14.06	323.38	4.19	-9.87
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CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708018	0	35	0.0	-12.97	290.59	4.99	-7.98
C=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708019	0	30	0.0	-13.19	260.39	3.97	-9.22
CON(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708020	0	34	0.0	-16.60	296.90	2.17	-14.43
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COC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708022	0	29	0.0	-19.31	260.26	2.91	-16.40
CCOC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708023	0	32	0.0	-15.38	282.89	3.79	-11.59
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CCOCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708025	0	36	0.0	-14.20	303.11	3.44	-10.76
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COCCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708027	0	37	0.0	-15.55	311.51	3.01	-12.54
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C=C(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708029	0	30	0.0	-12.51	258.06	3.88	-8.63
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCOC1	REAL250004708030	0	37	0.0	-13.25	293.57	3.42	-9.83
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COCCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708033	0	35	0.0	-19.42	303.48	2.66	-16.76
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CSCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708035	0	33	0.0	-14.04	292.31	4.64	-9.40
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC=CCl	REAL250004708036	0	27	0.0	-12.62	256.52	3.79	-8.83
N#CC1(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)CC1	REAL250004708037	0	31	0.0	-13.71	273.62	4.61	-9.10
CN1N=CC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708038	0	33	0.0	-15.66	282.75	3.33	-12.33
COCC#CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708039	0	32	0.0	-16.69	288.00	3.18	-13.51
COCCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708040	0	37	0.0	-15.55	311.51	3.01	-12.54
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COC(=O)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708044	0	35	0.0	-16.93	303.04	4.22	-12.71
CC(C)(C)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708045	0	39	0.0	-13.05	312.18	4.91	-8.14
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CN1C=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)N=N1	REAL250004708047	0	32	0.0	-20.82	282.76	2.18	-18.64
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CC#CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708050	0	31	0.0	-15.10	275.18	4.88	-10.22
CC(C)(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708051	0	36	0.0	-14.12	295.97	1.43	-12.69
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CCC=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708053	0	36	0.0	-13.12	303.15	5.59	-7.53
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COC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708055	0	33	0.0	-13.65	277.48	2.85	-10.80
CC(C)(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708056	0	36	0.0	-14.12	295.97	1.43	-12.69
CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708057	0	35	0.0	-12.97	290.59	4.99	-7.98
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CC(C)(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708060	0	41	0.0	-12.73	324.31	5.88	-6.85
COC(C)(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708061	0	39	0.0	-14.96	310.87	3.48	-11.48
COCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708062	0	33	0.0	-14.28	281.25	2.48	-11.80
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COCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708064	0	30	0.0	-13.53	256.03	2.83	-10.70
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CC(C)(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708066	0	38	0.0	-12.64	302.81	5.09	-7.55
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CN1N=CC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708068	0	33	0.0	-15.66	282.75	3.33	-12.33
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708069	0	34	0.0	-15.56	291.45	4.16	-11.40
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CC(C)SCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708072	0	36	0.0	-14.03	310.55	5.38	-8.65
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708073	0	41	0.0	-12.73	324.31	5.88	-6.85
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CC(C#N)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708075	0	34	0.0	-17.62	297.48	4.22	-13.40
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CN1C=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708077	0	33	0.0	-18.36	288.08	3.39	-14.97
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CC(C)CC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708080	0	41	0.0	-11.96	317.31	5.88	-6.08
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CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708082	0	33	0.0	-13.32	277.88	3.79	-9.53
CC1CCC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708083	0	37	0.0	-13.48	300.85	4.80	-8.68
COCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708084	0	32	0.0	-23.15	282.53	2.95	-20.20
CC1=NOC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708085	0	31	0.0	-18.33	277.55	1.30	-17.03
COCCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708086	0	37	0.0	-15.55	311.51	3.01	-12.54
CC1=NN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708087	0	31	0.0	-21.17	278.09	-1.35	-22.52
CC1(C(=O)CN2C(=O)C3=CC=CC=C3CS2(=O)=O)CC1	REAL250004708088	0	35	0.0	-19.62	298.35	4.76	-14.86
CN1N=NC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708089	0	31	0.0	-20.38	277.58	1.45	-18.93
CC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708090	0	37	0.0	-15.41	307.63	4.55	-10.86
COCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708091	0	36	0.0	-14.29	302.77	3.28	-11.01
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708092	0	36	0.0	-15.43	302.09	4.70	-10.73
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCCF	REAL250004708093	0	32	0.0	-14.05	275.66	4.32	-9.73
CC(C)SCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708094	0	36	0.0	-14.03	310.55	5.38	-8.65
CCOCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708095	0	30	0.0	-14.32	254.31	1.36	-12.96
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C=C(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708098	0	33	0.0	-13.06	282.00	4.63	-8.43
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CCOC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708100	0	32	0.0	-15.38	282.89	3.79	-11.59
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CC(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708103	0	33	0.0	-15.94	279.42	0.89	-15.05
CCCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708104	0	36	0.0	-17.39	308.19	1.97	-15.42
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CSC=C1	REAL250004708105	0	30	0.0	-13.07	273.71	4.62	-8.45
C=CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708106	0	36	0.0	-13.13	303.40	5.55	-7.58
CSCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708107	0	27	0.0	-13.18	243.75	3.06	-10.12
CC1=NON=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708108	0	31	0.0	-18.72	276.41	2.24	-16.48
CC1=NC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=CO1	REAL250004708109	0	32	0.0	-17.47	283.21	1.01	-16.46
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708110	0	32	0.0	-14.51	278.74	3.74	-10.77
C=CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708111	0	34	0.0	-13.42	290.78	4.36	-9.06
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CN1N=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708113	0	32	0.0	-17.61	282.84	1.89	-15.72
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CSN=N1	REAL250004708114	0	28	0.0	-17.15	262.98	2.08	-15.07
COC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708115	0	29	0.0	-19.31	260.26	2.91	-16.40
CC(C)=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708116	0	33	0.0	-13.04	278.75	4.60	-8.44
C#CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708117	0	31	0.0	-14.29	274.86	4.70	-9.59
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CCCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708119	0	34	0.0	-19.70	291.31	4.35	-15.35
CN1N=NC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708120	0	32	0.0	-17.25	277.50	2.15	-15.10
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708121	0	33	0.0	-18.07	282.59	2.26	-15.81
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CC1=NOC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=C1	REAL250004708123	0	32	0.0	-16.80	282.38	3.85	-12.95
CN1N=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708124	0	32	0.0	-17.61	282.84	1.89	-15.72
CC(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708125	0	38	0.0	-12.78	308.14	5.48	-7.30
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CCC(CN1C(=O)C2=CC=CC=C2CS1(=O)=O)OC	REAL250004708127	0	36	0.0	-13.43	295.48	4.13	-9.30
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CC(C)(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708132	0	36	0.0	-14.12	295.97	1.43	-12.69
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CCC(CC)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708138	0	38	0.0	-12.02	290.74	5.50	-6.52
CCC(C)(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708139	0	41	0.0	-12.60	317.03	5.59	-7.01
CC(=O)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708140	0	32	0.0	-16.68	279.32	4.25	-12.43
CC(C)C(O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708141	0	36	0.0	-14.19	293.73	1.86	-12.33
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CC(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708146	0	33	0.0	-15.94	279.42	0.89	-15.05
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CC1(C)CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C1	REAL250004708148	0	39	0.0	-12.60	314.51	5.84	-6.76
C#CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708149	0	32	0.0	-14.96	283.67	4.32	-10.64
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CC(C)=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708151	0	36	0.0	-13.22	298.55	5.35	-7.87
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CC1(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)COC1	REAL250004708153	0	34	0.0	-12.87	277.46	2.43	-10.44
CC1=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=NO1	REAL250004708154	0	32	0.0	-17.66	282.90	3.83	-13.83
CC1=NC=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708155	0	32	0.0	-17.66	282.56	1.24	-16.42
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CC(Cl)=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708157	0	30	0.0	-13.39	274.85	4.47	-8.92
CC1=CN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708158	0	32	0.0	-19.50	283.39	1.24	-18.26
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NN=CS1	REAL250004708159	0	28	0.0	-15.96	265.74	1.75	-14.21
CCCOCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708160	0	33	0.0	-14.27	275.80	2.16	-12.11
CC(C)SCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708161	0	33	0.0	-13.47	283.78	4.69	-8.78
CC1OCCC1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708162	0	37	0.0	-13.28	291.03	3.20	-10.08
COC1CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C1	REAL250004708163	0	37	0.0	-13.50	305.73	3.66	-9.84
CC(CN1C(=O)C2=CC=CC=C2CS1(=O)=O)C(C)(C)C	REAL250004708164	0	41	0.0	-12.19	307.67	5.76	-6.43
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCC1CC1	REAL250004708165	0	36	0.0	-13.08	300.71	5.77	-7.31
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708166	0	32	0.0	-14.51	278.74	3.74	-10.77
CC(C)C(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708167	0	39	0.0	-13.77	314.21	2.43	-11.34
C=CC=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708168	0	34	0.0	-13.40	295.64	5.39	-8.01
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCN1C=NN=N1	REAL250004708169	0	31	0.0	-20.80	277.03	2.83	-17.97
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708170	0	33	0.0	-18.07	282.59	2.26	-15.81
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NOCC1	REAL250004708171	0	31	0.0	-16.80	271.45	2.47	-14.33
CC1=CON=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708172	0	32	0.0	-15.03	277.81	3.61	-11.42
CN(C)C(=O)OCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708173	0	34	0.0	-20.40	289.97	2.44	-17.96
O=C(OCN1C(=O)C2=CC=CC=C2CS1(=O)=O)C1CC1	REAL250004708174	0	33	0.0	-18.58	286.25	4.72	-13.86
CC(C#N)=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708175	0	31	0.0	-14.74	278.28	4.30	-10.44
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CC(F)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708177	0	32	0.0	-15.08	274.93	4.25	-10.83
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O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CSC=C1	REAL250004708179	0	30	0.0	-13.07	273.71	4.62	-8.45
O=C1C2=CC=CC=C2CS(=O)(=O)N1C(F)CO	REAL250004708180	0	27	0.0	-16.69	237.49	-0.49	-17.18
C=C(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708181	0	36	0.0	-12.94	303.24	5.40	-7.54
CC1=CON=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708182	0	32	0.0	-15.03	277.81	3.61	-11.42
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCOC(F)F	REAL250004708183	0	30	0.0	-14.51	267.63	3.18	-11.33
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCOC1CC1	REAL250004708184	0	34	0.0	-15.44	288.32	4.63	-10.81
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NON=C1	REAL250004708185	0	28	0.0	-17.84	257.34	1.69	-16.15
COCC(C)=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708186	0	37	0.0	-14.21	310.16	3.83	-10.38
CN1C=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708187	0	33	0.0	-18.36	288.08	3.39	-14.97
NC(=O)NC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708188	0	31	0.0	-26.59	278.82	-0.82	-27.41
CCC(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708189	0	38	0.0	-12.76	304.87	5.35	-7.41
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC12CC2	REAL250004708190	0	34	0.0	-13.15	290.97	5.69	-7.46
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC#CC1CC1	REAL250004708191	0	32	0.0	-15.37	286.30	5.70	-9.67
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCC(F)C1	REAL250004708192	0	36	0.0	-12.73	292.54	5.28	-7.45
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCO1	REAL250004708193	0	34	0.0	-14.74	279.92	3.91	-10.83
COC(=O)N(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708194	0	34	0.0	-18.96	291.85	2.72	-16.24
O=C1C2=CC=CC=C2CS(=O)(=O)N1C[C@H]1COCCO1	REAL250004708195	0	35	0.0	-15.02	288.81	2.71	-12.31
CCC(=O)C(C)=CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708196	0	35	0.0	-16.68	297.14	5.16	-11.52
O=C1C2=CC=CC=C2CS(=O)(=O)N1COCC(F)F	REAL250004708197	0	30	0.0	-16.89	267.32	1.67	-15.22
C[C@@H]1CCC[C@H]1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708198	0	39	0.0	-12.22	306.72	6.02	-6.20
C=CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708199	0	34	0.0	-13.42	290.78	4.36	-9.06
CC(=O)CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708200	0	37	0.0	-17.98	313.68	4.90	-13.08
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCCC1CC1	REAL250004708201	0	39	0.0	-12.95	322.20	6.55	-6.40
CC1(CCN2C(=O)C3=CC=CC=C3CS2(=O)=O)CC1	REAL250004708202	0	36	0.0	-13.22	295.20	5.33	-7.89
C#CCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708203	0	32	0.0	-17.30	292.46	1.71	-15.59
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC(F)C1	REAL250004708204	0	33	0.0	-13.83	278.99	4.77	-9.06
C#CCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708205	0	32	0.0	-17.30	292.46	1.71	-15.59
CC1=NC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=NO1	REAL250004708206	0	31	0.0	-19.76	277.55	1.20	-18.56
NC1=NN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708207	0	30	0.0	-21.17	271.38	-3.98	-25.15
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1C=CCC1	REAL250004708208	0	34	0.0	-13.29	277.07	5.12	-8.17
C=CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708209	0	33	0.0	-13.00	281.89	4.75	-8.25
C[C@@H]1CCO[C@@H]1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708210	0	37	0.0	-15.60	294.05	4.45	-11.15
C=C(Cl)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708211	0	33	0.0	-13.83	298.91	5.28	-8.55
COCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708212	0	33	0.0	-14.28	281.25	2.48	-11.80
CC(=O)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708213	0	30	0.0	-14.89	272.71	2.61	-12.28
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC1(F)F	REAL250004708214	0	30	0.0	-15.56	269.79	4.39	-11.17
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1C=CCCC1	REAL250004708215	0	37	0.0	-12.78	294.30	5.68	-7.10
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CSN=C1	REAL250004708216	0	29	0.0	-13.83	268.46	3.31	-10.52
CCC=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708217	0	33	0.0	-12.90	282.40	4.81	-8.09
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC2(CC2)C1	REAL250004708218	0	37	0.0	-12.73	303.19	6.11	-6.62
CC=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708219	0	33	0.0	-13.20	282.09	4.83	-8.37
CN1C=NN=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708220	0	32	0.0	-17.97	274.51	4.66	-13.31
CCN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708221	0	36	0.0	-18.08	304.78	3.27	-14.81
N#CSCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708222	0	28	0.0	-14.51	270.51	3.51	-11.00
CC1(CCCN2C(=O)C3=CC=CC=C3CS2(=O)=O)CC1	REAL250004708223	0	39	0.0	-12.96	317.05	6.15	-6.81
CC1(C)CC1CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708224	0	39	0.0	-13.03	319.24	6.14	-6.89
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC#CCO	REAL250004708225	0	29	0.0	-18.07	265.75	0.78	-17.29
C=C(CO)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708226	0	31	0.0	-14.52	265.75	0.75	-13.77
CC1CCC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C1	REAL250004708227	0	39	0.0	-12.32	306.03	5.98	-6.34
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC1	REAL250004708228	0	30	0.0	-13.49	257.74	4.24	-9.25
CCCCC(O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708229	0	39	0.0	-13.87	317.94	3.76	-10.11
CCCCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708230	0	37	0.0	-19.77	312.81	5.13	-14.64
C=CCSCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708231	0	31	0.0	-13.41	278.01	4.50	-8.91
CC(C)CSCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708232	0	36	0.0	-12.99	305.51	5.30	-7.69
CCCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708233	0	36	0.0	-13.15	299.38	4.59	-8.56
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CC=NC=N1	REAL250004708234	0	31	0.0	-15.55	273.02	3.72	-11.83
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NC=CS1	REAL250004708235	0	29	0.0	-16.20	270.76	2.82	-13.38
CCCC(O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708236	0	36	0.0	-13.89	296.44	2.98	-10.91
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC1	REAL250004708237	0	30	0.0	-13.49	257.74	4.24	-9.25
C=C1CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C1	REAL250004708238	0	34	0.0	-13.12	287.85	5.24	-7.88
C=C(C)CN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708239	0	35	0.0	-10.38	306.09	2.31	-8.07
CCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708240	0	31	0.0	-11.18	271.77	1.08	-10.10
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC#N)C2=O	REAL250004708241	0	29	0.0	-16.39	271.10	0.83	-15.56
CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708242	0	34	0.0	-10.85	293.26	1.83	-9.02
C=CCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708243	0	32	0.0	-10.97	284.58	1.64	-9.33
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC(C)C)C2=O	REAL250004708244	0	37	0.0	-10.57	307.68	2.36	-8.21
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC(C)=O)C2=O	REAL250004708245	0	33	0.0	-17.67	295.42	1.19	-16.48
CCCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708246	0	37	0.0	-10.80	314.76	2.61	-8.19
CCCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708247	0	37	0.0	-10.80	314.76	2.61	-8.19
CCCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708248	0	37	0.0	-10.80	314.76	2.61	-8.19
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC(C)C)C2=O	REAL250004708249	0	37	0.0	-10.57	307.68	2.36	-8.21
COC1=CC2=C(C=C1OC)S(=O)(=O)N(C)C2=O	REAL250004708250	0	28	0.0	-11.47	249.40	0.17	-11.30
COC1=CC2=C(C=C1OC)S(=O)(=O)N(C)C2=O	REAL250004708251	0	28	0.0	-11.47	249.40	0.17	-11.30
CCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708252	0	31	0.0	-11.18	271.77	1.08	-10.10
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC#N)C2=O	REAL250004708253	0	29	0.0	-16.39	271.10	0.83	-15.56
C=CCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708254	0	32	0.0	-10.97	284.58	1.64	-9.33
CC#CCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708255	0	33	0.0	-13.21	299.37	2.55	-10.66
C=CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708256	0	35	0.0	-10.67	306.07	2.39	-8.28
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CCO)C2=O	REAL250004708257	0	32	0.0	-14.08	281.17	-1.92	-16.00
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CCF)C2=O	REAL250004708258	0	31	0.0	-10.85	278.35	1.21	-9.64
C=C(C)CN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708259	0	35	0.0	-10.38	306.09	2.31	-8.07
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC1CC1)C2=O	REAL250004708260	0	35	0.0	-10.99	303.44	2.64	-8.35
C#CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708261	0	33	0.0	-11.46	299.05	2.35	-9.11
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC1CC1)C2=O	REAL250004708262	0	35	0.0	-10.99	303.44	2.64	-8.35
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CCF)C2=O	REAL250004708263	0	31	0.0	-10.85	278.35	1.21	-9.64
C=CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708264	0	35	0.0	-10.67	306.07	2.39	-8.28
C#CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708265	0	33	0.0	-11.46	299.05	2.35	-9.11
C=CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708266	0	35	0.0	-10.67	306.07	2.39	-8.28
CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708267	0	34	0.0	-10.85	293.26	1.83	-9.02
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC1CC1)C2=O	REAL250004708268	0	35	0.0	-10.99	303.44	2.64	-8.35
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC1CC1)C2=O	REAL250004708269	0	35	0.0	-10.99	303.44	2.64	-8.35
CC(=O)CSCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004708270	0	32	0.0	-17.00	302.34	3.86	-13.14
NC(=O)NC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708271	0	30	0.0	-30.05	275.81	-2.01	-32.06
CC1=NN=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)O1	REAL250004708272	0	30	0.0	-18.49	275.73	-2.61	-21.10
CNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708273	0	29	0.0	-20.26	262.19	-0.83	-21.09
CCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708274	0	32	0.0	-19.78	283.67	0.01	-19.77
C=CCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708275	0	33	0.0	-19.46	296.48	0.57	-18.89
CC(C)OCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708276	0	35	0.0	-13.45	295.41	3.23	-10.22
N#CCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708277	0	32	0.0	-16.58	287.57	3.49	-13.09
CC(C)OC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708278	0	34	0.0	-16.90	300.14	3.30	-13.60
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004708279	0	38	0.0	-11.63	300.19	4.38	-7.25
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCO	REAL250004708280	0	29	0.0	-14.92	256.64	-1.15	-16.07
C=C(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708281	0	29	0.0	-11.53	256.93	2.67	-8.86
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CCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708283	0	32	0.0	-13.76	275.19	2.48	-11.28
CCOC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708284	0	31	0.0	-16.79	279.89	2.58	-14.21
NC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708285	0	26	0.0	-19.93	240.25	-2.31	-22.24
COC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708286	0	28	0.0	-16.98	258.03	1.66	-15.32
CC(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708287	0	31	0.0	-11.71	258.54	2.53	-9.18
N#CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708288	0	29	0.0	-17.97	266.07	2.71	-15.26
CN(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708289	0	32	0.0	-20.40	279.58	1.07	-19.33
CCCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708290	0	35	0.0	-19.71	305.17	0.78	-18.93
CC(C)NC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708291	0	35	0.0	-19.83	304.30	0.82	-19.01
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004708292	0	36	0.0	-13.47	295.70	3.42	-10.05
O=C(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)NC1CC1	REAL250004708293	0	33	0.0	-19.76	293.80	0.88	-18.88
C=C(Cl)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708294	0	26	0.0	-12.76	249.99	2.41	-10.35
CC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708295	0	27	0.0	-18.30	247.26	1.52	-16.78
CC(C)(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708296	0	36	0.0	-17.40	304.64	3.34	-14.06
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=CN=C1	REAL250004708297	0	31	0.0	-13.64	275.83	2.66	-10.98
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004708298	0	28	0.0	-14.81	258.59	2.02	-12.79
O=C1NCC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)O1	REAL250004708299	0	31	0.0	-22.52	274.23	-0.91	-23.43
CC(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708300	0	34	0.0	-11.89	284.28	3.48	-8.41
CC1=CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=NO1	REAL250004708301	0	31	0.0	-16.14	280.55	2.59	-13.55
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004708302	0	33	0.0	-14.27	277.68	2.65	-11.62
C#CCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708303	0	31	0.0	-19.31	289.44	0.51	-18.80
CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708304	0	31	0.0	-12.06	266.71	2.97	-9.09
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004708305	0	28	0.0	-11.74	263.34	2.57	-9.17
CC1=NOC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=C1	REAL250004708306	0	31	0.0	-15.25	280.55	2.62	-12.63
CC1=NC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=NO1	REAL250004708307	0	30	0.0	-17.65	275.20	-0.02	-17.67
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC=CCl	REAL250004708308	0	26	0.0	-12.58	253.40	2.59	-9.99
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004708309	0	28	0.0	-16.31	258.61	1.76	-14.55
COCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708310	0	29	0.0	-13.74	253.28	1.53	-12.21
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004708311	0	33	0.0	-14.27	277.68	2.65	-11.62
NC(=O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708312	0	29	0.0	-16.41	261.40	-1.77	-18.18
CC1=NOC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=N1	REAL250004708313	0	30	0.0	-16.11	275.20	0.06	-16.05
O=C(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)N1CCC1	REAL250004708314	0	33	0.0	-21.84	291.40	1.62	-20.22
CN(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708315	1	33	0.0	-12.31	279.16	0.25	-12.06
COCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708316	0	29	0.0	-13.74	253.28	1.53	-12.21
CC(=O)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708317	0	33	0.0	-18.72	289.92	2.88	-15.84
CC(=O)CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708318	0	36	0.0	-16.09	311.41	3.66	-12.43
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004708319	0	31	0.0	-15.17	278.57	2.62	-12.55
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004708320	0	28	0.0	-14.55	268.24	1.44	-13.11
CC(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708321	0	34	0.0	-11.89	284.28	3.48	-8.41
CCN(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708322	0	35	0.0	-20.50	301.77	2.09	-18.41
CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708323	0	31	0.0	-12.06	266.71	2.97	-9.09
CCCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708324	0	37	0.0	-11.95	309.71	4.53	-7.42
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004708325	0	31	0.0	-13.26	276.19	2.68	-10.58
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004708326	0	35	0.0	-11.66	284.07	3.93	-7.73
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004708327	0	33	0.0	-12.37	273.37	1.40	-10.97
COCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708328	0	32	0.0	-13.81	278.89	1.26	-12.55
CCCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708329	0	37	0.0	-11.95	309.71	4.53	-7.42
CCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708330	0	34	0.0	-11.93	288.21	3.75	-8.18
CCCCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708331	0	40	0.0	-11.87	331.21	5.31	-6.56
CCCCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708332	0	40	0.0	-11.87	331.21	5.31	-6.56
CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708333	0	31	0.0	-12.06	266.71	2.97	-9.09
CN1C=CN=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708334	0	32	0.0	-17.27	276.33	2.76	-14.51
CC(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708335	0	31	0.0	-11.71	258.54	2.53	-9.18
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004708336	0	31	0.0	-15.17	278.57	2.62	-12.55
CCCCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708337	0	38	0.0	-13.51	318.13	4.06	-9.45
CCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708338	0	32	0.0	-13.76	275.19	2.48	-11.28
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004708339	0	32	0.0	-15.23	286.10	2.42	-12.81
CC(C)(C)OCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708340	0	38	0.0	-13.46	309.43	3.61	-9.85
N#CCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708341	0	30	0.0	-20.00	283.02	-0.26	-20.26
COC(=O)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708342	0	34	0.0	-17.60	300.68	3.00	-14.60
CN1C=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C=N1	REAL250004708343	0	32	0.0	-14.90	286.43	2.25	-12.65
NC(=O)CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708344	0	35	0.0	-17.87	304.40	-0.18	-18.05
CC(=O)NCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708345	0	35	0.0	-17.69	306.01	0.54	-17.15
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCCCO	REAL250004708346	0	35	0.0	-14.59	299.62	0.42	-14.17
O=C1NC2=CC=CC=C2S(=O)(=O)N1C1C=CCCC1	REAL250004708347	0	33	0.0	-12.22	272.99	3.71	-8.51
CN1N=NN=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708348	0	30	0.0	-19.10	266.38	0.41	-18.69
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC(O)CO	REAL250004708349	0	30	0.0	-16.85	263.55	-3.12	-19.97
CCC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708350	0	30	0.0	-18.21	267.58	2.35	-15.86
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004708351	0	31	0.0	-16.26	280.86	3.86	-12.40
C[Si](C)(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708352	0	34	0.0	-12.02	285.14	5.75	-6.27
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004708353	0	38	0.0	-11.63	300.19	4.38	-7.25
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCCO	REAL250004708354	0	32	0.0	-13.71	278.14	-0.36	-14.07
CC1=NON=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708355	0	30	0.0	-17.11	267.90	0.97	-16.14
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004708356	0	33	0.0	-16.21	286.50	-0.65	-16.86
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004708357	0	28	0.0	-14.81	258.59	2.02	-12.79
O=C(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004708358	0	31	0.0	-17.93	278.38	3.12	-14.81
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC(F)F	REAL250004708359	0	25	0.0	-15.81	230.10	1.76	-14.05
CC(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708360	0	33	0.0	-17.67	288.43	2.97	-14.70
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004708361	0	36	0.0	-12.63	291.05	1.95	-10.68
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCO	REAL250004708362	0	29	0.0	-14.92	256.64	-1.15	-16.07
COCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708363	0	35	0.0	-12.97	300.39	2.04	-10.93
COC(=O)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708364	0	34	0.0	-17.60	300.68	3.00	-14.60
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004708365	0	36	0.0	-13.47	295.70	3.42	-10.05
CSCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708366	0	32	0.0	-13.83	289.95	3.43	-10.40
COCCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708367	0	38	0.0	-13.67	321.88	2.82	-10.85
CC1=CN=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)O1	REAL250004708368	0	31	0.0	-17.40	281.04	0.01	-17.39
CN1N=CN=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708369	0	31	0.0	-16.52	275.16	2.75	-13.77
CC1(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)COC1	REAL250004708370	0	33	0.0	-12.18	270.11	1.81	-10.37
CCSCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708371	0	32	0.0	-12.31	289.92	3.52	-8.79
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004708372	0	33	0.0	-12.37	273.37	1.40	-10.97
CC#CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708373	0	27	0.0	-14.80	251.31	2.89	-11.91
CC(C)OCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708374	0	38	0.0	-13.74	321.02	2.97	-10.77
C=CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708375	0	32	0.0	-12.24	279.53	3.53	-8.71
CCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708376	0	34	0.0	-11.93	288.21	3.75	-8.18
C=CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708377	0	29	0.0	-12.08	258.02	2.75	-9.33
CON(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708378	0	33	0.0	-18.05	293.89	0.98	-17.07
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004708379	0	36	0.0	-12.63	291.05	1.95	-10.68
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004708380	0	35	0.0	-11.66	284.07	3.93	-7.73
CC(C)(C#N)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708381	0	35	0.0	-15.75	299.73	3.48	-12.27
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1OCCO1	REAL250004708382	0	31	0.0	-14.37	263.93	1.83	-12.54
COC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708383	0	28	0.0	-16.98	258.03	1.66	-15.32
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCCCO	REAL250004708384	0	35	0.0	-14.59	299.62	0.42	-14.17
CCOC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708385	0	31	0.0	-16.79	279.89	2.58	-14.21
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004708386	0	32	0.0	-11.76	269.47	3.49	-8.27
CCC(C)(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708387	0	40	0.0	-11.73	314.67	4.37	-7.36
CCOCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708388	0	35	0.0	-13.78	300.74	2.23	-11.55
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1CCCC1	REAL250004708389	0	38	0.0	-11.79	309.97	4.82	-6.97
CN1C=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C=N1	REAL250004708390	0	32	0.0	-14.90	286.43	2.25	-12.65
CN1C=NC=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708391	0	32	0.0	-15.90	275.82	3.53	-12.37
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCCCCO	REAL250004708392	0	38	0.0	-14.05	321.13	1.20	-12.85
CC(C)(O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708393	0	35	0.0	-12.72	293.61	0.22	-12.50
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004708394	0	32	0.0	-15.23	286.10	2.42	-12.81
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1(CO)COC1	REAL250004708395	0	34	0.0	-13.96	278.47	-2.11	-16.07
CC(C)OCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708396	0	35	0.0	-13.45	295.41	3.23	-10.22
C=C(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708397	0	29	0.0	-11.53	256.93	2.67	-8.86
CCC(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708398	0	34	0.0	-11.56	276.80	3.16	-8.40
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCOC1	REAL250004708399	0	36	0.0	-12.99	291.16	2.01	-10.98
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCF	REAL250004708400	0	28	0.0	-13.63	251.81	2.33	-11.30
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC1	REAL250004708401	0	29	0.0	-12.26	255.40	2.99	-9.27
COCCC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708402	0	34	0.0	-17.88	301.26	1.42	-16.46
C#CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708403	0	27	0.0	-12.82	250.99	2.71	-10.11
N#CC=CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708404	0	27	0.0	-15.99	257.67	2.59	-13.40
CSCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708405	0	32	0.0	-13.83	289.95	3.43	-10.40
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC=CCl	REAL250004708406	0	26	0.0	-12.58	253.40	2.59	-9.99
N#CC1(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)CC1	REAL250004708407	0	30	0.0	-17.79	267.74	3.69	-14.10
CN1N=CC=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708408	0	32	0.0	-14.30	275.94	1.97	-12.33
COCC#CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708409	0	31	0.0	-16.93	284.95	1.95	-14.98
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CC(C)(O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708437	0	35	0.0	-12.72	293.61	0.22	-12.50
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CC(C)(C)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708445	0	40	0.0	-11.79	321.95	4.66	-7.13
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O=C1NC2=CC=CC=C2S(=O)(=O)N1COC1CCCC1	REAL250004708532	0	36	0.0	-12.91	291.88	1.65	-11.26
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004708533	0	31	0.0	-16.26	280.86	3.86	-12.40
CC1=NOC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=C1	REAL250004708534	0	31	0.0	-15.25	280.55	2.62	-12.63
CN1N=CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=N1	REAL250004708535	0	31	0.0	-16.47	280.49	0.65	-15.82
CC(C)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708536	0	37	0.0	-11.83	305.78	4.26	-7.57
CC(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708537	0	29	0.0	-14.00	252.18	0.00	-14.00
CCC(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708538	0	32	0.0	-13.43	272.94	0.80	-12.63
CCCC(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708539	0	35	0.0	-13.30	294.44	1.58	-11.72
CC(C)C(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708540	0	35	0.0	-12.98	286.96	1.50	-11.48
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1(O)CCC1	REAL250004708541	0	33	0.0	-12.60	272.77	1.08	-11.52
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004708542	0	32	0.0	-15.23	286.10	2.42	-12.81
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004708543	0	36	0.0	-13.11	301.25	1.07	-12.04
CCC(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)OC	REAL250004708544	0	35	0.0	-12.73	290.43	2.91	-9.82
O=C1NC2=CC=CC=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004708545	0	33	0.0	-13.16	280.98	0.13	-13.03
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CCCC1	REAL250004708546	0	33	0.0	-11.71	280.39	4.16	-7.55
CS(=O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708547	0	30	0.0	-21.47	277.97	-0.01	-21.48
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004708548	0	27	0.0	-14.37	261.34	0.39	-13.98
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004708549	0	27	0.0	-13.70	262.39	1.08	-12.62
CN1CCC[C@@H]1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708550	1	37	0.0	-11.84	291.26	1.13	-10.71
CC(C)(O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708551	0	35	0.0	-12.72	293.61	0.22	-12.50
O=C1CC[C@@H](CN2C(=O)NC3=CC=CC=C3S2(=O)=O)N1	REAL250004708552	0	33	0.0	-19.67	279.83	1.14	-18.53
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004708553	0	32	0.0	-11.76	269.47	3.49	-8.27
C=CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708554	0	29	0.0	-12.08	258.02	2.75	-9.33
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004708555	0	33	0.0	-16.21	286.50	-0.65	-16.86
C=C(Cl)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708556	0	26	0.0	-12.76	249.99	2.41	-10.35
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004708557	0	28	0.0	-13.21	268.27	1.67	-11.54
CCC(CC)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708558	0	37	0.0	-11.23	289.66	4.26	-6.97
CCC(C)(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708559	0	40	0.0	-11.73	314.67	4.37	-7.36
CC(=O)OCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708560	0	31	0.0	-15.39	276.56	3.02	-12.37
CC(C)C(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708561	0	35	0.0	-12.98	286.96	1.50	-11.48
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1COCOC1	REAL250004708562	0	34	0.0	-14.53	281.99	0.56	-13.97
N#CCC1(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)CC1	REAL250004708563	0	33	0.0	-19.11	283.08	4.14	-14.97
CC(C)(CO)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708564	0	35	0.0	-13.19	277.60	0.34	-12.85
CN1C=NC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=C1	REAL250004708565	0	32	0.0	-18.36	285.69	3.72	-14.64
CC1=NC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=CN1	REAL250004708566	1	32	0.0	-17.63	284.97	1.88	-15.75
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004708567	0	28	0.0	-13.63	268.43	2.25	-11.38
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCC1CCC1	REAL250004708568	0	38	0.0	-11.99	314.94	5.05	-6.94
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004708569	0	28	0.0	-13.63	268.43	2.25	-11.38
CC(O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708570	0	32	0.0	-14.17	277.05	-0.32	-14.49
N#CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708571	0	29	0.0	-17.97	266.07	2.71	-15.26
CC1(C)CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004708572	0	38	0.0	-11.64	309.73	4.58	-7.06
C#CCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708573	0	31	0.0	-16.05	280.92	3.02	-13.03
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004708574	0	28	0.0	-18.99	258.24	1.55	-17.44
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004708574	1	28	0.0	-19.55	257.64	1.94	-17.61
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC=CC1	REAL250004708575	0	33	0.0	-11.99	274.99	3.85	-8.14
CC1(C)CC(N2C(=O)NC3=CC=CC=C3S2(=O)=O)CO1	REAL250004708576	0	36	0.0	-12.04	290.90	1.96	-10.08
CC(C)=CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708577	0	35	0.0	-12.03	297.01	4.17	-7.86
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1CCC1	REAL250004708578	0	35	0.0	-11.84	293.39	4.27	-7.57
CC1(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)COC1	REAL250004708579	0	33	0.0	-12.18	270.11	1.81	-10.37
CC1=CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=NO1	REAL250004708580	0	31	0.0	-16.14	280.55	2.59	-13.55
CC1=NC=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)O1	REAL250004708581	0	31	0.0	-16.35	281.04	0.02	-16.33
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC2CC2C1	REAL250004708582	0	36	0.0	-11.80	293.92	4.67	-7.13
CC(Cl)=CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708583	0	29	0.0	-12.63	271.74	3.27	-9.36
CC(=O)C(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708584	0	36	0.0	-17.97	307.59	3.37	-14.60
CC1=CN=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)O1	REAL250004708585	0	31	0.0	-17.40	281.04	0.01	-17.39
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1COCCO1	REAL250004708586	0	34	0.0	-14.53	285.20	1.59	-12.94
CCN(C#N)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708587	0	34	0.0	-14.93	300.60	5.73	-9.20
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NN=CS1	REAL250004708588	0	27	0.0	-17.78	262.85	0.53	-17.25
CCCOCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708589	0	32	0.0	-13.17	274.96	0.78	-12.39
CC(C)SCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708590	0	32	0.0	-12.28	283.18	3.25	-9.03
CC1OCCC1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708591	0	36	0.0	-12.13	294.05	2.14	-9.99
COC1CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004708592	0	36	0.0	-13.96	302.60	2.46	-11.50
CCCOCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708593	0	32	0.0	-13.17	274.96	0.78	-12.39
C=CCOCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708594	0	30	0.0	-13.45	266.37	0.58	-12.87
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1CCCC1	REAL250004708595	1	37	0.0	-12.30	303.08	1.26	-11.04
CC(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004708597	0	40	0.0	-11.33	306.42	3.88	-7.45
CC(C)COCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708598	0	35	0.0	-13.03	295.03	1.49	-11.54
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCC1CC1	REAL250004708599	0	35	0.0	-12.10	298.31	4.54	-7.56
CC(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004708600	0	40	0.0	-11.33	306.42	3.88	-7.45
CC1=NOC=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708601	0	31	0.0	-14.98	278.92	2.58	-12.40
CC(C)C(O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708602	0	38	0.0	-12.28	311.84	1.22	-11.06
C=CC=CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708603	0	33	0.0	-12.22	293.27	4.18	-8.04
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=NN=N1	REAL250004708604	0	30	0.0	-18.58	274.64	1.61	-16.97
CN(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708605	0	32	0.0	-20.40	279.58	1.07	-19.33
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NOCC1	REAL250004708606	0	30	0.0	-19.24	268.36	1.27	-17.97
CC1=CON=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708607	0	31	0.0	-15.55	274.31	2.60	-12.95
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004708608	0	32	0.0	-11.76	269.47	3.49	-8.27
CN(C)C(=O)OCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708609	0	33	0.0	-18.15	284.31	1.08	-17.07
O=C(OCN1C(=O)NC2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004708610	0	32	0.0	-16.53	280.55	3.39	-13.14
CC1=CNN=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708611	0	32	0.0	-16.40	276.81	1.44	-14.96
CC1=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)NN=C1	REAL250004708611	1	32	0.0	-15.70	283.00	1.63	-14.07
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCCCCO	REAL250004708612	0	38	0.0	-14.05	321.13	1.20	-12.85
CC(C#N)=CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708613	0	30	0.0	-15.24	275.64	3.13	-12.11
CC1=NOC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004708614	0	33	0.0	-19.59	287.23	2.55	-17.04
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCOC1CC1	REAL250004708615	0	33	0.0	-14.21	285.50	3.27	-10.94
O=C1NC2=CC=CC=C2S(=O)(=O)N1C1CC2(CCC2)C1	REAL250004708616	0	36	0.0	-12.01	290.12	4.70	-7.31
CC[C@@H]1C[C@H]1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708617	0	35	0.0	-11.94	298.17	4.44	-7.50
CC(F)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708618	0	31	0.0	-13.07	272.57	3.03	-10.04
CC(=O)OCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708619	0	28	0.0	-16.56	249.76	1.82	-14.74
CC1CC1C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708620	0	34	0.0	-17.80	299.77	3.80	-14.00
O=C1NC2=CC=CC=C2S(=O)(=O)N1C1COC1	REAL250004708621	0	27	0.0	-12.25	232.01	-0.06	-12.31
O=C1NC2=CC=CC=C2S(=O)(=O)N1C1CCC1	REAL250004708622	0	29	0.0	-12.20	241.27	2.83	-9.37
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004708623	0	28	0.0	-14.55	268.24	1.44	-13.11
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004708624	0	29	0.0	-11.82	272.48	3.41	-8.41
O=C1NC2=CC=CC=C2S(=O)(=O)N1C(F)CO	REAL250004708625	0	26	0.0	-16.05	231.43	-0.06	-16.11
C=C(C)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708626	0	35	0.0	-12.30	300.88	4.19	-8.11
CC1=CON=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708627	0	31	0.0	-15.55	274.31	2.60	-12.95
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCOC(F)F	REAL250004708628	0	29	0.0	-13.75	264.87	1.88	-11.87
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCOC1CC1	REAL250004708629	0	33	0.0	-14.21	285.50	3.27	-10.94
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NON=C1	REAL250004708630	0	27	0.0	-16.96	255.26	0.46	-16.50
COCC(C)=CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708631	0	36	0.0	-14.71	307.50	2.67	-12.04
CN1C=CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=N1	REAL250004708632	0	32	0.0	-17.48	286.50	2.15	-15.33
NC(=O)NC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708633	0	30	0.0	-30.05	275.81	-2.01	-32.06
C=C(Cl)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708634	0	26	0.0	-12.76	249.99	2.41	-10.35
CCC(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708635	0	37	0.0	-11.74	302.51	4.14	-7.60
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC12CC2	REAL250004708636	0	33	0.0	-12.28	287.87	4.48	-7.80
C=C(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708637	0	29	0.0	-11.53	256.93	2.67	-8.86
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC#CC1CC1	REAL250004708638	0	31	0.0	-15.00	283.25	4.47	-10.53
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004708640	0	31	0.0	-13.26	276.19	2.68	-10.58
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC(O)CF	REAL250004708641	0	29	0.0	-15.79	258.75	0.14	-15.65
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCC(F)C1	REAL250004708642	0	35	0.0	-11.97	287.42	4.44	-7.53
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004708643	0	33	0.0	-14.27	277.68	2.65	-11.62
COC(=O)N(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708644	0	33	0.0	-16.69	285.82	1.62	-15.07
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004708645	0	29	0.0	-14.40	263.47	0.94	-13.46
O=C1NC2=CC=CC=C2S(=O)(=O)N1C[C@H]1COCCO1	REAL250004708646	0	34	0.0	-14.76	286.50	1.48	-13.28
CCC(=O)C(C)=CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708647	0	34	0.0	-14.71	280.35	3.77	-10.94
O=C1NC2=CC=CC=C2S(=O)(=O)N1COCC(F)F	REAL250004708648	0	29	0.0	-16.43	267.01	0.33	-16.10
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1(Cl)CC1	REAL250004708649	0	29	0.0	-13.00	264.55	3.94	-9.06
C[C@@H]1CCC[C@H]1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708650	0	38	0.0	-11.44	303.61	4.48	-6.96
C=CCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708651	0	33	0.0	-13.93	288.04	3.06	-10.87
CC(=O)CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708652	0	36	0.0	-16.09	311.41	3.66	-12.43
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CC1(CCN2C(=O)NC3=CC=CC=C3S2(=O)=O)CC1	REAL250004708654	0	35	0.0	-11.94	293.18	4.09	-7.85
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CCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708774	0	34	0.0	-12.48	293.91	3.06	-9.42
CCCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708775	0	40	0.0	-12.42	336.90	4.62	-7.80
CCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708776	0	31	0.0	-12.46	272.41	2.27	-10.19
CCCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708777	0	40	0.0	-12.42	336.90	4.62	-7.80
CCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708778	0	37	0.0	-12.38	315.41	3.84	-8.54
CCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708779	0	37	0.0	-12.38	315.41	3.84	-8.54
CCOC(=O)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708780	0	34	0.0	-18.42	306.74	2.46	-15.96
CN1C=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708781	0	29	0.0	-17.94	262.94	1.31	-16.63
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004708782	0	28	0.0	-15.88	262.78	1.16	-14.72
CCCCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708783	0	35	0.0	-14.50	304.44	1.89	-12.61
CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708784	0	29	0.0	-14.65	261.44	0.31	-14.34
CC1=C(C)OC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708785	0	31	0.0	-18.30	285.86	-0.88	-19.18
O=C1C2=CC=CN=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004708786	0	29	0.0	-15.63	270.42	0.94	-14.69
CN(C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004708787	0	33	0.0	-21.54	292.47	1.09	-20.45
N#CCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708788	0	27	0.0	-21.53	267.32	-1.70	-23.23
CCC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004708789	0	30	0.0	-17.23	280.89	-0.73	-17.96
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004708790	0	29	0.0	-13.32	274.25	3.04	-10.28
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004708791	0	29	0.0	-15.00	268.91	3.14	-11.86
O=C1C2=CC=CN=C2S(=O)(=O)N1C1C=CCCC1	REAL250004708792	0	30	0.0	-12.65	258.42	2.36	-10.29
CN1N=NN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708793	0	27	0.0	-20.71	253.11	-1.02	-21.73
CC(C)(C)OC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708794	0	34	0.0	-17.08	297.25	2.26	-14.82
CCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708795	0	27	0.0	-19.49	251.88	0.92	-18.57
O=C1C2=CC=CN=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004708796	0	28	0.0	-16.97	265.06	2.38	-14.59
C[Si](C)(C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708797	0	31	0.0	-12.89	273.24	4.66	-8.23
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCCC1	REAL250004708798	0	35	0.0	-12.31	285.77	3.12	-9.19
CC1=NON=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708799	0	27	0.0	-18.10	255.02	-0.39	-18.49
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004708800	0	25	0.0	-16.34	242.79	0.55	-15.79
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004708801	0	28	0.0	-19.05	262.68	1.69	-17.36
CC(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708802	0	30	0.0	-18.88	272.78	1.53	-17.35
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCOCC1	REAL250004708803	0	33	0.0	-13.42	276.83	0.73	-12.69
O=C1C2=CC=CN=C2S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004708804	0	25	0.0	-17.95	250.24	1.22	-16.73
COC(=O)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708805	0	31	0.0	-18.67	284.87	1.53	-17.14
CSCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708806	0	29	0.0	-14.55	274.15	1.96	-12.59
COCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708807	0	35	0.0	-14.31	306.08	1.35	-12.96
CC1=CN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708808	0	28	0.0	-17.66	265.24	-1.47	-19.13
CN1N=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708809	0	28	0.0	-17.67	258.88	1.20	-16.47
C=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C(=O)OCC	REAL250004708810	0	32	0.0	-16.01	294.49	2.59	-13.42
CC1(CN2C(=O)C3=CC=CN=C3S2(=O)=O)COC1	REAL250004708811	0	30	0.0	-13.54	260.17	-0.22	-13.76
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCOC1	REAL250004708812	0	30	0.0	-14.35	258.94	0.28	-14.07
CC(C)OCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708813	0	35	0.0	-14.33	305.21	1.50	-12.83
C=CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708814	0	29	0.0	-12.81	263.72	2.06	-10.75
CCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708815	0	31	0.0	-12.46	272.41	2.27	-10.19
CON(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708816	0	30	0.0	-18.65	278.18	-0.44	-19.09
CC1=CSC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708817	0	28	0.0	-15.22	274.41	0.71	-14.51
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCOCC1	REAL250004708818	0	33	0.0	-13.42	276.83	0.73	-12.69
COC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708819	0	25	0.0	-17.95	242.33	0.22	-17.73
CCC1=CN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708820	0	31	0.0	-17.34	286.73	-0.68	-18.02
O=C1C2=CC=CN=C2S(=O)(=O)N1CC(Cl)=CCl	REAL250004708821	0	23	0.0	-13.96	249.37	1.66	-12.30
CCOC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708822	0	28	0.0	-17.73	264.19	1.15	-16.58
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CCCC1	REAL250004708823	0	34	0.0	-18.95	295.84	2.82	-16.13
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC1	REAL250004708824	0	29	0.0	-12.39	255.81	2.02	-10.37
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCCCCCO	REAL250004708825	0	38	0.0	-15.08	326.83	0.49	-14.59
CCOCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708826	0	32	0.0	-14.42	284.94	0.76	-13.66
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCCC1	REAL250004708827	0	35	0.0	-12.38	293.62	3.32	-9.06
COCCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708828	0	33	0.0	-16.43	295.07	-0.35	-16.78
CC(C)(C#N)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708829	0	35	0.0	-15.97	305.43	2.81	-13.16
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1(CO)COC1	REAL250004708830	0	31	0.0	-14.30	263.43	-2.90	-17.20
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCOC1	REAL250004708831	0	33	0.0	-14.29	276.80	0.75	-13.54
CC1=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NN1C	REAL250004708832	0	32	0.0	-18.31	290.18	1.14	-17.17
COCCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708833	0	31	0.0	-19.21	285.55	-0.01	-19.22
O=C1OCCC1CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708834	0	32	0.0	-19.29	284.56	1.82	-17.47
CSCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708835	0	29	0.0	-14.55	274.15	1.96	-12.59
O=C1C2=CC=CN=C2S(=O)(=O)N1CC=CCl	REAL250004708836	0	23	0.0	-13.19	237.61	1.13	-12.06
CC(C)(C)OCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708837	0	38	0.0	-14.26	319.24	1.89	-12.37
N#CC1(CN2C(=O)C3=CC=CN=C3S2(=O)=O)CC1	REAL250004708838	0	27	0.0	-19.53	256.71	1.67	-17.86
CN1N=CC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708839	0	29	0.0	-15.74	262.35	0.49	-15.25
CC1=NC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)S1	REAL250004708840	0	28	0.0	-15.21	274.53	0.93	-14.28
COCC#CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708841	0	28	0.0	-16.18	269.17	0.50	-15.68
CN(C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004708842	0	33	0.0	-21.54	292.47	1.09	-20.45
COCCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708843	0	33	0.0	-16.43	295.07	-0.35	-16.78
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004708844	0	25	0.0	-15.40	252.61	0.12	-15.28
CCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708845	0	37	0.0	-12.38	315.41	3.84	-8.54
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)N1CCCC1	REAL250004708846	0	33	0.0	-21.71	291.35	0.91	-20.80
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)NCC1CC1	REAL250004708847	0	33	0.0	-20.60	299.52	0.13	-20.47
COC(=O)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708848	0	31	0.0	-18.67	284.87	1.53	-17.14
CN(C)C(=O)OCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708849	0	33	0.0	-18.68	296.55	0.43	-18.25
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004708850	0	29	0.0	-13.32	274.25	3.04	-10.28
CC1=CC=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708851	0	31	0.0	-15.52	271.51	1.66	-13.86
CC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)S1	REAL250004708852	0	27	0.0	-18.63	269.02	-0.22	-18.85
O=C1C2=CC=CN=C2S(=O)(=O)N1CN1CCCCC1=O	REAL250004708853	0	33	0.0	-18.75	284.43	1.47	-17.28
CC(C)COC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708854	0	34	0.0	-17.35	305.80	2.60	-14.75
CC(C)(C)OCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708855	0	35	0.0	-14.33	295.74	1.44	-12.89
C=C(CC)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708856	0	29	0.0	-11.98	260.42	2.04	-9.94
CC1=CN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)S1	REAL250004708857	0	28	0.0	-15.18	274.53	0.91	-14.27
N#CC1=CC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C=C1	REAL250004708858	0	30	0.0	-15.28	288.69	3.37	-11.91
CC1=CC=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708859	0	30	0.0	-17.77	279.48	0.85	-16.92
CN1C=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)N=N1	REAL250004708860	0	28	0.0	-21.15	264.63	-0.52	-21.67
C=CCCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708861	0	31	0.0	-19.23	286.19	2.24	-16.99
C=CCCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708862	0	31	0.0	-19.23	286.19	2.24	-16.99
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CCOC1	REAL250004708863	0	32	0.0	-19.63	286.29	0.20	-19.43
CC1CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)CC1	REAL250004708864	0	38	0.0	-12.24	306.29	3.72	-8.52
CC1CCCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004708865	0	38	0.0	-12.14	306.29	3.72	-8.42
CC#CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708866	0	27	0.0	-13.58	257.02	2.20	-11.38
CC(C)(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708867	0	32	0.0	-13.85	277.79	-1.28	-15.13
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCOC1	REAL250004708868	0	30	0.0	-14.35	258.94	0.28	-14.07
CCC=CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708869	0	32	0.0	-12.45	284.99	2.90	-9.55
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCCCC1	REAL250004708870	0	38	0.0	-12.10	296.26	3.50	-8.60
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOCC1CC1	REAL250004708871	0	33	0.0	-14.68	292.73	2.25	-12.43
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004708872	0	28	0.0	-14.26	269.09	1.26	-13.00
COC(C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708873	0	29	0.0	-14.00	259.86	0.05	-13.95
CC(C)(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708874	0	32	0.0	-13.85	277.79	-1.28	-15.13
CCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708875	0	31	0.0	-12.46	272.41	2.27	-10.19
CC1=CC=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708876	0	31	0.0	-15.88	284.29	1.81	-14.07
O=C1C2=CC=CN=C2S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004708877	0	31	0.0	-16.45	295.50	4.47	-11.98
N#CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708878	0	26	0.0	-19.63	250.27	1.24	-18.39
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCCO1	REAL250004708879	0	33	0.0	-13.57	285.83	1.04	-12.53
CC(C)(C)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708880	0	37	0.0	-12.34	306.14	3.18	-9.16
N#CC1=CC=CC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708881	0	30	0.0	-18.56	277.18	3.35	-15.21
COC(C)(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708882	0	35	0.0	-13.18	292.70	0.80	-12.38
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOCC(F)F	REAL250004708883	0	29	0.0	-19.14	274.03	0.99	-18.15
COCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708884	0	29	0.0	-14.44	263.09	-0.21	-14.65
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCC1	REAL250004708885	0	32	0.0	-12.35	270.25	2.55	-9.80
CC(C)(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708886	0	34	0.0	-12.13	284.65	2.39	-9.74
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CC1	REAL250004708887	0	29	0.0	-12.55	261.02	2.28	-10.27
CN1N=CC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708888	0	29	0.0	-15.74	262.35	0.49	-15.25
CC(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708889	0	30	0.0	-18.88	272.78	1.53	-17.35
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1OCCO1	REAL250004708890	0	31	0.0	-15.09	276.96	-0.38	-15.47
C=C(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708891	0	29	0.0	-12.23	263.84	1.95	-10.28
CC(C)SCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708892	0	32	0.0	-12.38	292.39	2.69	-9.69
CC(C)(C)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708893	0	37	0.0	-12.34	306.14	3.18	-9.16
O=C1NCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708894	0	28	0.0	-24.58	259.34	-2.77	-27.35
CC(C#N)OCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708895	0	30	0.0	-19.12	281.04	0.75	-18.37
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C(F)F	REAL250004708896	0	24	0.0	-19.29	243.60	0.34	-18.95
CC1=NOC(C)=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708897	0	31	0.0	-15.10	276.97	1.88	-13.22
COC(C)(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708898	0	34	0.0	-16.84	297.39	0.37	-16.47
CN1C=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708899	0	29	0.0	-18.21	270.70	0.69	-17.52
C=CCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708900	0	35	0.0	-12.77	306.72	3.62	-9.15
O=C(CC1CC1)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708901	0	31	0.0	-19.77	282.83	2.45	-17.32
CC(C)CC(C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708902	0	37	0.0	-12.06	300.82	3.18	-8.88
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CCC1	REAL250004708903	0	31	0.0	-18.96	278.70	2.21	-16.75
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC1CCCC1	REAL250004708904	0	36	0.0	-14.52	305.99	2.74	-11.78
COC(C)(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708905	0	34	0.0	-16.84	297.39	0.37	-16.47
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004708906	0	28	0.0	-15.02	269.21	1.22	-13.80
CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708907	0	29	0.0	-14.65	261.44	0.31	-14.34
CC1CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708908	0	33	0.0	-15.19	284.51	1.23	-13.96
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CCCC1	REAL250004708909	0	34	0.0	-18.95	295.84	2.82	-16.13
COCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708910	0	28	0.0	-22.62	264.60	0.28	-22.34
CC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708911	0	27	0.0	-17.01	259.40	-1.41	-18.42
CCCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708912	0	40	0.0	-12.42	336.90	4.62	-7.80
COCCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708913	0	33	0.0	-16.43	295.07	-0.35	-16.78
CC1=NC(C)=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708914	0	31	0.0	-17.18	281.17	-0.80	-17.98
CC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708915	0	27	0.0	-19.86	259.94	-4.08	-23.94
CC1(C(=O)CN2C(=O)C3=CC=CN=C3S2(=O)=O)CC1	REAL250004708916	0	31	0.0	-18.43	280.39	2.05	-16.38
CCN1N=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708917	0	31	0.0	-17.29	283.46	2.15	-15.14
CN1N=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708918	0	27	0.0	-18.75	259.43	-1.25	-20.00
CC(C)(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708919	0	33	0.0	-18.39	288.94	1.91	-16.48
COCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708920	0	32	0.0	-13.50	284.58	0.56	-12.94
CC(C)(C#N)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708921	0	32	0.0	-17.24	283.93	2.00	-15.24
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCCF	REAL250004708922	0	28	0.0	-13.48	257.50	1.63	-11.85
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004708923	0	24	0.0	-16.14	246.59	-0.38	-16.52
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004708924	0	24	0.0	-17.59	246.47	-0.65	-18.24
C=C(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708925	0	29	0.0	-12.23	263.84	1.95	-10.28
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCCCF	REAL250004708926	0	31	0.0	-14.39	279.00	2.41	-11.98
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004708927	0	34	0.0	-16.14	288.33	2.23	-13.91
CCOC1CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004708928	0	36	0.0	-13.21	311.02	1.97	-11.24
CCOC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708929	0	28	0.0	-17.73	264.19	1.15	-16.58
CC1(C)OCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708930	0	34	0.0	-15.20	296.29	0.73	-14.47
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004708931	0	24	0.0	-15.87	245.55	-1.08	-16.95
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004708932	0	28	0.0	-15.47	264.31	1.13	-14.34
CC(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708933	0	29	0.0	-14.22	261.26	-1.78	-16.00
COC(=O)C(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708934	0	34	0.0	-17.91	302.19	2.02	-15.89
CCCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708935	0	32	0.0	-20.84	289.47	-0.66	-21.50
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004708936	0	26	0.0	-12.80	257.81	1.92	-10.88
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC1=CON=C1	REAL250004708937	0	31	0.0	-17.23	285.81	1.91	-15.32
CC1=CC=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708938	0	31	0.0	-16.09	284.40	1.77	-14.32
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004708939	0	36	0.0	-12.24	305.11	3.96	-8.28
C=CCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708940	0	32	0.0	-12.64	285.22	2.84	-9.80
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004708941	0	26	0.0	-12.47	260.18	1.56	-10.91
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004708942	0	28	0.0	-18.18	269.21	1.10	-17.08
CC(=O)CCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708943	0	36	0.0	-18.56	317.11	2.97	-15.59
N#CC1=CC=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708944	0	30	0.0	-16.38	288.69	3.36	-13.02
CC1=NON=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708945	0	27	0.0	-18.10	255.02	-0.39	-18.49
CC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=CO1	REAL250004708946	0	28	0.0	-17.19	265.23	-1.67	-18.86
CC1=NOC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708947	0	28	0.0	-15.85	258.72	0.96	-14.89
O=C1NCCC1CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708948	0	33	0.0	-18.60	289.28	-0.97	-19.57
CCC1=NOC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708949	0	31	0.0	-15.36	285.14	1.97	-13.39
C=CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708950	0	30	0.0	-14.74	273.93	1.26	-13.48
CC1=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)SN=N1	REAL250004708951	0	27	0.0	-15.63	262.27	0.23	-15.40
O=C1CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708952	0	29	0.0	-21.59	265.14	1.46	-20.13
CC1=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NC=N1	REAL250004708953	0	30	0.0	-16.47	279.30	1.57	-14.90
CN1N=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708954	0	28	0.0	-17.17	264.69	-0.82	-17.99
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004708955	0	24	0.0	-17.59	246.47	-0.65	-18.24
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004708956	0	29	0.0	-14.50	269.24	2.20	-12.30
COC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708957	0	25	0.0	-17.95	242.33	0.22	-17.73
CC(C)(C)CC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708958	0	36	0.0	-18.26	305.10	2.81	-15.45
CC(C)=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708959	0	29	0.0	-12.87	259.57	1.94	-10.93
CC1=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)SC=N1	REAL250004708960	0	28	0.0	-14.65	266.53	0.81	-13.84
C#CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708961	0	27	0.0	-14.63	256.69	2.02	-12.61
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC1CCC1	REAL250004708962	0	33	0.0	-14.40	288.14	2.09	-12.31
CCCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708963	0	30	0.0	-19.30	273.38	1.68	-17.62
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708964	0	36	0.0	-18.55	303.17	2.41	-16.14
CN1N=NC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708965	0	28	0.0	-18.20	256.75	-0.71	-18.91
CN(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708966	0	29	0.0	-21.42	264.90	-0.32	-21.74
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004708967	0	25	0.0	-17.34	242.81	0.29	-17.05
CC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708968	0	28	0.0	-16.83	264.75	1.16	-15.67
CN1N=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708969	0	28	0.0	-17.17	264.69	-0.82	-17.99
CC(C)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708970	0	34	0.0	-12.45	289.98	2.79	-9.66
COC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708971	0	29	0.0	-16.89	275.76	-1.43	-18.32
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004708972	0	36	0.0	-12.24	305.11	3.96	-8.28
CC1(C)CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004708973	0	38	0.0	-12.08	308.93	3.67	-8.41
CC1(C)CCC(N2C(=O)C3=CC=CN=C3S2(=O)=O)C1=O	REAL250004708974	0	34	0.0	-17.48	292.14	2.01	-15.47
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004708975	0	33	0.0	-13.95	285.45	-0.40	-14.35
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708976	0	36	0.0	-18.55	303.17	2.41	-16.14
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC(F)(F)F	REAL250004708977	0	28	0.0	-15.16	269.04	1.88	-13.28
CCC(CN1C(=O)C2=CC=CN=C2S1(=O)=O)OC	REAL250004708978	0	32	0.0	-13.41	275.57	0.65	-12.76
COC(CC(C)C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708979	0	38	0.0	-13.28	309.87	3.33	-9.95
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOCC1CCC1	REAL250004708980	0	36	0.0	-14.42	309.68	2.42	-12.00
O=C1C2=CC=CN=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004708981	0	30	0.0	-13.87	267.37	-1.39	-15.26
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CCCC1	REAL250004708982	0	30	0.0	-12.40	266.07	2.67	-9.73
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC1CCOC1	REAL250004708983	0	36	0.0	-14.34	304.86	1.51	-12.83
CC(C)(CCN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004708984	0	38	0.0	-12.28	308.35	3.63	-8.65
CC1=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=CS1	REAL250004708985	0	29	0.0	-13.06	279.70	2.72	-10.34
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004708986	0	24	0.0	-15.87	245.55	-1.08	-16.95
O=C1C2=CC=CN=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004708987	0	23	0.0	-12.12	251.26	1.63	-10.49
COC(=O)C=C(C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708988	0	32	0.0	-15.65	293.07	1.89	-13.76
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004708989	0	24	0.0	-16.14	246.59	-0.38	-16.52
O=C1C2=CC=CN=C2S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004708990	0	26	0.0	-15.91	266.05	1.33	-14.58
CC(C)(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708991	0	32	0.0	-13.85	277.79	-1.28	-15.13
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC1	REAL250004708992	0	29	0.0	-12.39	255.81	2.02	-10.37
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOCCO	REAL250004708993	0	30	0.0	-17.15	272.81	-2.73	-19.88
C=C(Cl)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708994	0	23	0.0	-13.54	234.28	1.13	-12.41
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004708995	0	25	0.0	-14.22	252.58	0.22	-14.00
CCC(CC)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708996	0	34	0.0	-11.94	272.96	2.39	-9.55
CCC(C)(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708997	0	37	0.0	-12.17	298.87	2.88	-9.29
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCCCO1	REAL250004708998	0	36	0.0	-13.25	303.93	1.86	-11.39
O=C1C2=CC=CN=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004708999	0	23	0.0	-12.12	251.26	1.63	-10.49
CC(=O)OCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709000	0	28	0.0	-17.46	262.90	1.15	-16.31
CC(C)C(O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709001	0	32	0.0	-13.67	273.26	-0.75	-14.42
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1COCOC1	REAL250004709002	0	31	0.0	-15.36	265.79	-0.28	-15.64
CN1CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1=O	REAL250004709003	0	33	0.0	-16.48	287.11	0.56	-15.92
CC1CCCCC1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709004	0	38	0.0	-12.06	295.87	3.35	-8.71
CC(C)CC(=O)OCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709005	0	34	0.0	-16.10	295.28	2.47	-13.63
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004709006	0	25	0.0	-15.00	252.63	0.79	-14.21
CCOC(=O)C=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709007	0	32	0.0	-17.19	298.52	2.27	-14.92
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC1CCC1	REAL250004709008	0	35	0.0	-12.52	299.14	3.58	-8.94
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004709009	0	25	0.0	-15.00	252.63	0.79	-14.21
CCCC(C)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709010	0	40	0.0	-12.33	329.71	4.20	-8.13
CC(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709011	0	29	0.0	-14.22	261.26	-1.78	-16.00
N#CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709012	0	26	0.0	-19.63	250.27	1.24	-18.39
CC1(C)CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709013	0	35	0.0	-12.26	296.06	3.12	-9.14
CCOC(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004709014	0	36	0.0	-12.97	306.66	2.96	-10.01
C#CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709015	0	28	0.0	-16.94	266.82	1.22	-15.72
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC=CC1	REAL250004709016	0	30	0.0	-12.76	261.08	2.45	-10.31
CC(C)=CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709017	0	32	0.0	-12.38	281.59	2.72	-9.66
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCC1	REAL250004709018	0	32	0.0	-12.41	277.59	2.80	-9.61
CC1(CN2C(=O)C3=CC=CN=C3S2(=O)=O)COC1	REAL250004709019	0	30	0.0	-13.54	260.17	-0.22	-13.76
CC1=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004709020	0	28	0.0	-17.15	264.75	1.12	-16.03
CC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)S1	REAL250004709021	0	27	0.0	-18.63	269.02	-0.22	-18.85
CC1=NC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709022	0	28	0.0	-16.91	265.24	-1.44	-18.35
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC2CC2C1	REAL250004709023	0	33	0.0	-12.51	280.04	3.30	-9.21
CC(Cl)=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709024	0	26	0.0	-12.79	255.92	1.81	-10.98
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CC1=CN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709026	0	28	0.0	-17.66	265.24	-1.47	-19.13
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NN=CS1	REAL250004709027	0	24	0.0	-18.43	247.05	-0.94	-19.37
COC(=O)CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709028	0	34	0.0	-16.05	306.37	2.31	-13.74
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004709029	0	28	0.0	-15.90	269.13	1.15	-14.75
CCCOCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709030	0	29	0.0	-13.60	259.35	-0.58	-14.18
O=C1C2=CC=CN=C2S(=O)(=O)N1COC1CCCCC1	REAL250004709031	0	36	0.0	-13.36	293.87	1.17	-12.19
CC1OCCC1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709032	0	33	0.0	-12.59	279.61	0.96	-11.63
CC1(C)COC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709033	0	36	0.0	-14.63	303.34	1.92	-12.71
CC1=NC=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709034	0	30	0.0	-16.32	268.30	-0.06	-16.38
COC1CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709035	0	33	0.0	-14.80	289.08	1.02	-13.78
CC(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C(C)(C)C	REAL250004709036	0	37	0.0	-11.78	291.81	2.64	-9.14
CC1(C)COC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709037	0	36	0.0	-14.63	303.34	1.92	-12.71
CC(C(=O)C(C)(C)C)N1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709038	0	36	0.0	-15.50	300.88	3.57	-11.93
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC1CC1	REAL250004709039	0	32	0.0	-12.74	282.63	3.06	-9.68
CC1=NOC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709040	0	28	0.0	-15.85	258.72	0.96	-14.89
CC(C)C(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709041	0	35	0.0	-12.79	296.04	-0.24	-13.03
CC1=NSC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004709042	0	28	0.0	-15.23	274.39	1.38	-13.85
C=CC=CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709043	0	30	0.0	-12.81	277.48	2.70	-10.11
O=C1OCCN1CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709044	0	31	0.0	-22.55	284.19	0.14	-22.41
O=C1C2=CC=CN=C2S(=O)(=O)N1CCN1C=NN=N1	REAL250004709045	0	27	0.0	-19.66	258.84	0.14	-19.52
CN(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709046	0	29	0.0	-21.42	264.90	-0.32	-21.74
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NOCC1	REAL250004709047	0	27	0.0	-20.81	252.56	-0.20	-21.01
N#CC1=CC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709048	0	27	0.0	-16.58	269.83	1.65	-14.93
CC1=CON=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709049	0	28	0.0	-16.72	258.48	0.93	-15.79
O=C(OCN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004709050	0	29	0.0	-16.79	267.57	2.04	-14.75
CC(F)(F)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709051	0	31	0.0	-16.38	283.53	2.40	-13.98
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC12CCOC2	REAL250004709052	0	34	0.0	-13.81	294.50	1.34	-12.47
O=C1C2=CC=CN=C2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004709053	0	36	0.0	-12.41	314.60	4.54	-7.87
CC1=NC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)S1	REAL250004709054	0	28	0.0	-15.21	274.53	0.93	-14.28
CC(C#N)=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709055	0	27	0.0	-16.77	259.36	1.65	-15.12
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC1CC1	REAL250004709056	0	30	0.0	-15.13	271.75	1.13	-14.00
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1=CC=NS1	REAL250004709057	0	28	0.0	-14.85	274.14	1.55	-13.30
CC(F)(F)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709058	0	31	0.0	-16.38	283.53	2.40	-13.98
CC(F)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709059	0	28	0.0	-13.33	256.77	1.57	-11.76
COCC(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C(C)C	REAL250004709060	0	38	0.0	-13.30	303.14	1.78	-11.52
CCC1=NC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709061	0	31	0.0	-16.48	286.72	-0.68	-17.16
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC1CCOC1	REAL250004709062	0	34	0.0	-15.52	296.95	-0.27	-15.79
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004709063	0	25	0.0	-15.47	252.44	-0.02	-15.49
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004709064	0	26	0.0	-12.80	257.81	1.92	-10.88
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCOC1CCC1	REAL250004709065	0	36	0.0	-14.40	312.10	2.16	-12.24
C=C(C)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709066	0	32	0.0	-12.87	285.34	2.73	-10.14
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCCCC1CC1	REAL250004709067	0	38	0.0	-12.61	325.52	4.63	-7.98
CC1=CON=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709068	0	28	0.0	-16.72	258.48	0.93	-15.79
CC1=NC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C=N1	REAL250004709069	0	30	0.0	-15.75	279.30	0.96	-14.79
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC(F)F	REAL250004709070	0	26	0.0	-15.48	251.19	-0.32	-15.80
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC1CC1	REAL250004709071	0	30	0.0	-15.13	271.75	1.13	-14.00
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NON=C1	REAL250004709072	0	24	0.0	-19.25	239.47	-1.00	-20.25
C#CCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709073	0	36	0.0	-14.04	321.19	4.36	-9.68
CC1=CN(C)N=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709074	0	32	0.0	-17.47	286.74	1.37	-16.10
COCC(C)=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709075	0	33	0.0	-15.07	291.24	1.18	-13.89
CN1C=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004709076	0	29	0.0	-18.21	270.70	0.69	-17.52
NC(=O)NC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709077	0	27	0.0	-31.77	260.11	-3.44	-35.21
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC=CCC1	REAL250004709078	0	36	0.0	-12.41	291.97	3.54	-8.87
CCC(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709079	0	34	0.0	-12.28	286.71	2.66	-9.62
CCN1N=CC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709080	0	32	0.0	-17.54	288.22	1.45	-16.09
CCOC(=O)C=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709081	0	32	0.0	-17.19	298.52	2.27	-14.92
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC12CC2	REAL250004709082	0	30	0.0	-12.62	272.08	3.01	-9.61
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOCC(F)F	REAL250004709083	0	29	0.0	-19.14	274.03	0.99	-18.15
O=C1C2=CC=CN=C2S(=O)(=O)N1CC#CC1CC1	REAL250004709084	0	28	0.0	-15.30	267.46	3.02	-12.28
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC(F)C1	REAL250004709085	0	32	0.0	-12.77	275.12	2.87	-9.90
CCC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004709086	0	31	0.0	-16.38	286.22	1.89	-14.49
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCO1	REAL250004709087	0	30	0.0	-15.15	262.81	0.88	-14.27
O=C1C2=CC=CN=C2S(=O)(=O)N1C[C@H]1COCCO1	REAL250004709088	0	31	0.0	-15.30	270.94	-0.05	-15.35
CCC(=O)C(C)=CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709089	0	31	0.0	-14.40	265.34	2.27	-12.13
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC(F)CC1	REAL250004709090	0	35	0.0	-13.41	290.53	3.16	-10.25
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004709091	0	28	0.0	-18.18	269.21	1.10	-17.08
CC(=O)OCC#CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709092	0	30	0.0	-18.29	292.50	2.42	-15.87
C[C@@H]1CCC[C@H]1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709093	0	35	0.0	-12.07	289.28	3.13	-8.94
CC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=CS1	REAL250004709094	0	28	0.0	-15.70	274.37	0.69	-15.01
C=CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709095	0	30	0.0	-14.74	273.93	1.26	-13.48
CC(=O)CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709096	0	33	0.0	-16.22	295.50	2.19	-14.03
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCCC1CC1	REAL250004709097	0	35	0.0	-12.60	304.03	3.84	-8.76
CC1(CCN2C(=O)C3=CC=CN=C3S2(=O)=O)CC1	REAL250004709098	0	32	0.0	-12.35	277.38	2.62	-9.73
C#CCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709099	0	28	0.0	-20.45	273.74	-0.92	-21.37
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC(F)C1	REAL250004709100	0	29	0.0	-13.30	262.57	2.11	-11.19
CC(=O)CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709101	0	34	0.0	-17.73	306.03	1.04	-16.69
C#CCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709102	0	28	0.0	-20.45	273.74	-0.92	-21.37
CCC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004709103	0	31	0.0	-16.38	286.22	1.89	-14.49
CC1(C)CCOC1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709104	0	36	0.0	-14.40	299.15	1.22	-13.18
CC(CC(F)F)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709105	0	31	0.0	-14.48	274.64	2.15	-12.33
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCC(F)C1	REAL250004709106	0	35	0.0	-12.71	291.81	3.19	-9.52
CC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004709107	0	27	0.0	-17.93	259.40	-1.50	-19.43
NC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709108	0	26	0.0	-19.90	253.25	-6.70	-26.60
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1C=CCC1	REAL250004709109	0	30	0.0	-12.92	260.03	2.41	-10.51
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NC=CC=C1F	REAL250004709110	0	28	0.0	-16.35	264.89	1.17	-15.18
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC(=O)NC1	REAL250004709111	0	33	0.0	-17.82	280.93	-0.48	-18.30
C=CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709112	0	29	0.0	-12.81	263.72	2.06	-10.75
C[C@@H]1CCO[C@@H]1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709113	0	33	0.0	-14.73	277.77	0.75	-13.98
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCCCO1	REAL250004709114	0	36	0.0	-13.90	294.45	2.29	-11.61
C=C(Cl)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709115	0	29	0.0	-13.91	280.74	2.59	-11.32
CC1=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)N(C)N=C1	REAL250004709116	0	32	0.0	-15.16	276.90	1.28	-13.88
C[C@@H]1[C@@H](CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1(F)F	REAL250004709117	0	29	0.0	-15.35	271.48	2.30	-13.05
COCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709118	0	29	0.0	-14.44	263.09	-0.21	-14.65
CC(=O)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709119	0	26	0.0	-15.82	253.99	-0.03	-15.85
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC1(F)F	REAL250004709120	0	26	0.0	-13.59	252.60	1.68	-11.91
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CC1=NN(C)C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004709123	0	32	0.0	-16.13	284.25	1.07	-15.06
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CCC=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709126	0	29	0.0	-12.66	263.49	2.16	-10.50
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CC=CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709128	0	29	0.0	-12.50	263.93	2.13	-10.37
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCCCC1	REAL250004709129	0	38	0.0	-12.29	310.10	3.89	-8.40
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCOCC1	REAL250004709130	0	36	0.0	-13.92	301.24	1.52	-12.40
CN1C=NN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709131	0	28	0.0	-21.45	256.54	2.03	-19.42
CCN(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709132	0	32	0.0	-21.41	286.06	0.66	-20.75
CCN(CC)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709133	0	35	0.0	-20.65	306.03	1.58	-19.07
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC1CCCC1	REAL250004709134	0	38	0.0	-12.48	315.12	4.10	-8.38
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1C=CCCCC1	REAL250004709135	0	36	0.0	-12.39	291.64	3.91	-8.48
N#CSCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709136	0	24	0.0	-15.44	252.35	0.84	-14.60
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1COCCO1	REAL250004709137	0	34	0.0	-14.45	294.80	-0.01	-14.46
CC1(CCCN2C(=O)C3=CC=CN=C3S2(=O)=O)CC1	REAL250004709138	0	35	0.0	-12.62	298.87	3.43	-9.19
CC1(C)CC1CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709139	0	35	0.0	-12.44	301.07	3.43	-9.01
CCC1=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004709140	0	31	0.0	-16.75	286.24	1.90	-14.85
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC(CO)CO1	REAL250004709141	0	34	0.0	-17.21	294.76	-1.85	-19.06
CCC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709142	0	30	0.0	-18.71	281.42	-3.32	-22.03
O=C1C2=CC=CN=C2S(=O)(=O)N1CC#CCO	REAL250004709143	0	25	0.0	-17.36	246.91	-1.90	-19.26
CC1=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)N(C)N=C1	REAL250004709144	0	32	0.0	-15.16	276.90	1.28	-13.88
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004709145	0	33	0.0	-13.11	294.84	3.52	-9.59
C=C(CO)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709146	0	27	0.0	-13.93	248.26	-1.89	-15.82
CC1CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709147	0	35	0.0	-12.25	289.29	3.17	-9.08
CC1=CN(C)C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004709148	0	32	0.0	-18.30	284.94	1.91	-16.39
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004709149	0	28	0.0	-15.60	269.10	1.13	-14.47
CC(CCN1C(=O)C2=CC=CN=C2S1(=O)=O)C(F)F	REAL250004709150	0	31	0.0	-14.63	279.73	2.24	-12.39
CCCCC(O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709151	0	35	0.0	-14.37	301.11	0.74	-13.63
CC1CCOC1CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709152	0	36	0.0	-13.44	300.31	1.45	-11.99
CC(C)CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709153	0	38	0.0	-14.40	322.01	2.40	-12.00
CCCC(CCC)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709154	0	40	0.0	-11.67	315.16	3.89	-7.78
CCC(C)CC(C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709155	0	40	0.0	-12.07	318.94	3.81	-8.26
CCCCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709156	0	33	0.0	-19.36	294.88	2.46	-16.90
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CCCO1	REAL250004709157	0	32	0.0	-22.48	288.10	1.53	-20.95
CCCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709158	0	32	0.0	-14.54	282.94	1.11	-13.43
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004709159	0	27	0.0	-16.13	257.61	0.96	-15.17
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004709160	0	25	0.0	-15.40	252.61	0.12	-15.28
CC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C(C)O1	REAL250004709161	0	31	0.0	-17.06	280.67	-0.94	-18.00
CC1=NSC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004709162	0	27	0.0	-15.82	269.47	0.26	-15.56
CCCC(O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709163	0	32	0.0	-14.38	279.61	-0.04	-14.42
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCCOC1	REAL250004709164	0	36	0.0	-13.30	301.19	1.52	-11.78
CC1CCC(CCN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709165	0	36	0.0	-13.47	307.15	1.86	-11.61
CN1C=C(CCN2C(=O)C3=CC=CN=C3S2(=O)=O)N=N1	REAL250004709166	0	31	0.0	-19.76	286.11	0.21	-19.55
CC1(C)CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004709167	0	33	0.0	-20.71	294.27	1.17	-19.54
C=C1CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709168	0	30	0.0	-12.87	269.43	2.54	-10.33
CC1=NC=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709169	0	30	0.0	-16.32	268.30	-0.06	-16.38
CC(=O)N(C)S(=O)(=O)C1=CC=C(Br)C=C1	REAL250004709170	0	25	0.0	-13.43	242.55	4.06	-9.37
CC(=O)N(C)S(=O)(=O)C1=CC=C(Br)C=C1	REAL250004709171	0	25	0.0	-13.43	242.55	4.06	-9.37
CC1=CC=C(OCCN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709172	0	38	0.0	-14.94	319.21	3.57	-11.37
CC1=CC=CC(OCCN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709173	0	38	0.0	-15.24	319.54	3.59	-11.65
CC1=CC=CC=C1OCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709174	0	38	0.0	-14.14	317.90	3.62	-10.52
CC1=NOC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709175	0	33	0.0	-15.74	284.01	1.55	-14.19
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC(N)=O	REAL250004709176	0	29	0.0	-28.62	258.12	-3.96	-32.58
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1[N+](=O)[O-]	REAL250004709177	0	33	0.0	-12.15	280.63	3.32	-8.83
CC1C(=O)N(C)S(=O)(=O)N1CCOC1=CC=CC=C1	REAL250004709178	0	35	0.0	-14.97	297.81	2.89	-12.08
CC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709179	0	29	0.0	-15.05	259.12	-4.06	-19.11
CNC(=O)NC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709180	0	32	0.0	-28.69	279.61	-2.57	-31.26
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=CN1	REAL250004709181	0	31	0.0	-19.08	277.42	0.55	-18.53
CCCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709182	0	37	0.0	-16.83	308.98	-0.29	-17.12
COCCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709183	0	38	0.0	-17.59	321.15	-2.00	-19.59
C=CCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709184	0	32	0.0	-16.75	278.79	-1.27	-18.02
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)OC(C)(C)C	REAL250004709185	0	36	0.0	-13.47	295.28	1.78	-11.69
CC(C)OCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709186	0	34	0.0	-12.62	279.90	1.00	-11.62
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CN(C)C=C1	REAL250004709187	0	34	0.0	-16.93	300.76	2.45	-14.48
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCCC#N	REAL250004709188	0	32	0.0	-25.40	286.83	-1.32	-26.72
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004709189	0	28	0.0	-12.88	271.42	2.14	-10.74
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCNC1=O	REAL250004709190	0	33	0.0	-15.79	286.28	-2.38	-18.17
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C#N)=C1	REAL250004709191	0	32	0.0	-17.30	291.58	3.07	-14.23
CC(C)OC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709192	0	33	0.0	-14.34	282.46	1.38	-12.96
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCCC1	REAL250004709193	0	35	0.0	-16.94	290.08	0.56	-16.38
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCCCC1	REAL250004709194	0	38	0.0	-16.41	303.71	1.29	-15.12
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=CC=C1	REAL250004709195	0	33	0.0	-16.49	286.08	2.60	-13.89
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCC1	REAL250004709196	0	37	0.0	-9.83	288.17	2.79	-7.04
CCNC(=O)NC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709197	0	35	0.0	-28.02	301.09	-1.73	-29.75
CCCCOC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709198	0	36	0.0	-14.03	304.78	2.23	-11.80
CC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709199	0	34	0.0	-10.81	275.91	3.43	-7.38
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004709200	0	31	0.0	-14.24	265.95	2.69	-11.55
CCOC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709201	0	30	0.0	-14.36	262.22	0.66	-13.70
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)C=C1	REAL250004709202	0	32	0.0	-15.65	291.03	3.07	-12.58
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004709203	0	31	0.0	-12.24	287.25	3.19	-9.05
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1	REAL250004709204	0	33	0.0	-17.84	298.74	3.35	-14.49
CC1=CC=C(C)C(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709205	0	37	0.0	-9.91	303.39	4.00	-5.91
CC1C(=O)N(C)S(=O)(=O)N1CC=CC1=CC=CC=C1	REAL250004709206	0	35	0.0	-12.08	301.22	3.98	-8.10
CCOC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709207	0	38	0.0	-11.99	316.60	3.86	-8.13
CC(C)C(C)NC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709208	0	40	0.0	-16.68	323.36	0.47	-16.21
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004709209	0	31	0.0	-14.23	277.07	2.75	-11.48
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709210	0	34	0.0	-11.37	292.13	3.36	-8.01
CC(C)CNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709211	0	37	0.0	-16.69	306.35	-0.32	-17.01
CCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709212	0	34	0.0	-16.92	287.48	-1.06	-17.98
COC(=O)CNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709213	0	34	0.0	-16.81	299.31	-1.71	-18.52
CCN(CC)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709214	0	37	0.0	-16.35	304.04	1.17	-15.18
CC1C(=O)N(C)S(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004709215	0	37	0.0	-11.93	313.17	4.23	-7.70
COC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709216	0	35	0.0	-14.20	300.23	1.99	-12.21
CC(C)NC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709217	0	34	0.0	-16.71	286.16	-1.03	-17.74
CCC(C)NC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709218	0	37	0.0	-16.73	306.79	-0.07	-16.80
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=CS1	REAL250004709219	0	30	0.0	-14.31	277.07	0.39	-13.92
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCO1	REAL250004709220	0	35	0.0	-9.53	284.48	0.83	-8.70
CC1C(=O)N(C)S(=O)(=O)N1CC1CC1(Cl)Cl	REAL250004709221	0	28	0.0	-9.83	273.27	2.22	-7.61
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC1CC1	REAL250004709222	0	32	0.0	-17.46	280.45	-0.86	-18.32
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC1=CC=CC=C1	REAL250004709223	0	35	0.0	-19.36	304.43	1.15	-18.21
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCOCC1	REAL250004709224	0	36	0.0	-17.85	294.91	-1.13	-18.98
CC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709225	0	34	0.0	-11.35	292.10	3.35	-8.00
CC1=CC(C)=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709226	0	37	0.0	-11.32	313.33	3.99	-7.33
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=CS1	REAL250004709227	0	30	0.0	-15.17	281.76	1.80	-13.37
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC1CCCC1	REAL250004709228	0	38	0.0	-16.77	309.57	0.34	-16.43
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(Cl)=C1	REAL250004709229	0	31	0.0	-13.25	287.40	3.20	-10.05
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004709230	0	31	0.0	-12.82	271.76	2.99	-9.83
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004709231	0	31	0.0	-13.00	276.93	2.74	-10.26
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C(C)(C)C	REAL250004709232	0	35	0.0	-14.76	286.97	1.53	-13.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004709233	0	33	0.0	-20.89	298.93	3.35	-17.54
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC2=CC=CC=C2O1	REAL250004709234	0	33	0.0	-15.33	289.19	0.20	-15.13
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004709235	0	31	0.0	-14.23	277.07	2.75	-11.48
CC1C(=O)N(C)S(=O)(=O)N1CCCOC1=CC=CC=C1	REAL250004709236	0	38	0.0	-13.46	318.00	2.91	-10.55
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709237	0	30	0.0	-11.29	263.41	0.92	-10.37
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC(N)=NC(N)=N1	REAL250004709238	0	32	0.0	-14.16	285.52	0.14	-14.02
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=C(Cl)N1C	REAL250004709239	0	31	0.0	-11.02	279.07	1.70	-9.32
CCCCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709240	0	40	0.0	-16.89	330.48	0.49	-16.40
CC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709241	0	34	0.0	-11.35	292.10	3.35	-8.00
C#CCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709242	0	30	0.0	-16.82	271.75	-1.33	-18.15
CCCN1N=NN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709243	0	35	0.0	-14.73	297.98	0.41	-14.32
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(F)=C1F	REAL250004709244	0	31	0.0	-18.52	272.21	2.75	-15.77
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(Cl)SN=N1	REAL250004709245	0	26	0.0	-9.88	265.14	-0.37	-10.25
CC1=CC=C(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709246	0	36	0.0	-16.91	312.28	3.35	-13.56
CC1C(=O)N(C)S(=O)(=O)N1CCC(F)(F)F	REAL250004709247	0	27	0.0	-10.84	246.25	0.68	-10.16
CC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709248	0	30	0.0	-17.00	267.56	0.86	-16.14
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C(N)=O)C=C1	REAL250004709249	0	35	0.0	-17.30	305.07	-0.55	-17.85
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709250	0	29	0.0	-13.37	262.21	-1.78	-15.15
COC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709251	0	35	0.0	-11.93	294.96	2.99	-8.94
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C#N)=C1	REAL250004709252	0	32	0.0	-17.30	291.58	3.07	-14.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1C#N	REAL250004709253	0	32	0.0	-17.70	284.37	3.10	-14.60
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=CN1C	REAL250004709254	0	34	0.0	-16.12	295.15	2.21	-13.91
COC1=CC=C(C)C=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709255	0	38	0.0	-11.90	316.42	3.64	-8.26
CC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709256	0	34	0.0	-10.81	275.91	3.43	-7.38
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCCC1	REAL250004709257	0	39	0.0	-15.82	316.64	3.11	-12.71
CCC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709258	0	32	0.0	-14.68	284.22	-3.61	-18.29
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC1=NOC=C1	REAL250004709259	0	31	0.0	-18.61	274.20	-0.57	-19.18
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(C#N)=CC=C1F	REAL250004709260	0	32	0.0	-15.31	286.68	3.08	-12.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)C=C1F	REAL250004709261	0	32	0.0	-18.18	293.21	3.22	-14.96
CC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709262	0	29	0.0	-14.69	258.63	-1.23	-15.92
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004709263	0	30	0.0	-14.00	282.43	1.33	-12.67
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCC1	REAL250004709264	0	32	0.0	-17.90	273.72	-0.22	-18.12
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN2C=CC=NC2=N1	REAL250004709265	0	33	0.0	-26.83	292.31	3.75	-23.08
CC1=CC(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)N1	REAL250004709266	0	37	0.0	-15.79	318.62	1.86	-13.93
CCCC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709267	0	35	0.0	-14.35	301.61	0.14	-14.21
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC1CC1	REAL250004709268	0	35	0.0	-17.40	301.88	-0.18	-17.58
CCC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=CS1	REAL250004709269	0	33	0.0	-14.39	292.84	0.93	-13.46
CC(C)C1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709270	0	35	0.0	-14.34	300.93	-0.17	-14.51
CCC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709271	0	32	0.0	-14.58	280.09	-0.62	-15.20
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN2C=CC=CC2=N1	REAL250004709272	0	34	0.0	-20.13	292.23	2.87	-17.26
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004709273	0	33	0.0	-15.61	283.34	0.40	-15.21
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=N1	REAL250004709274	0	30	0.0	-14.78	265.59	0.86	-13.92
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC=N1	REAL250004709275	0	27	0.0	-14.26	255.26	-0.32	-14.58
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CN1C(F)F	REAL250004709276	0	31	0.0	-16.41	277.42	1.04	-15.37
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1	REAL250004709277	0	33	0.0	-17.84	298.74	3.35	-14.49
CCN(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709278	0	34	0.0	-16.91	284.07	0.26	-16.65
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C(N)=O)=C1	REAL250004709279	0	35	0.0	-21.37	305.27	-0.54	-21.91
CCCCC(CC)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709280	0	42	0.0	-9.26	323.94	4.05	-5.21
CCCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709281	0	42	0.0	-9.84	335.61	4.20	-5.64
CCCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709282	0	42	0.0	-9.84	335.61	4.20	-5.64
CCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709283	0	39	0.0	-9.81	314.11	3.42	-6.39
CCCCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709284	0	45	0.0	-9.75	357.11	4.98	-4.77
CCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709285	0	39	0.0	-9.81	314.11	3.42	-6.39
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004709286	0	33	0.0	-20.89	298.93	3.35	-17.54
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(=O)N(C)C=C1	REAL250004709287	0	34	0.0	-17.37	295.22	1.48	-15.89
CCOC(=O)CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709288	0	36	0.0	-16.10	305.44	2.03	-14.07
CC1C(=O)N(C)S(=O)(=O)N1CCOCC(F)(F)F	REAL250004709289	0	31	0.0	-16.43	279.21	0.70	-15.73
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CN1C	REAL250004709290	0	31	0.0	-18.07	267.31	0.92	-17.15
CC1=CC=CC=C1C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709291	0	36	0.0	-16.07	307.19	3.35	-12.72
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=N1	REAL250004709292	0	30	0.0	-14.78	265.59	0.86	-13.92
CCCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709293	0	37	0.0	-12.47	306.45	1.94	-10.53
CC1=C(C)OC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709294	0	33	0.0	-13.53	285.50	-0.68	-14.21
C=C(Br)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709295	0	25	0.0	-12.08	241.00	0.92	-11.16
CC1C(=O)N(C)S(=O)(=O)N1CCN1C=CC=N1	REAL250004709296	0	31	0.0	-14.52	273.07	0.65	-13.87
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N(C)C1CC1	REAL250004709297	0	35	0.0	-17.98	295.10	0.79	-17.19
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC#N	REAL250004709298	0	29	0.0	-19.03	265.33	-2.10	-21.13
CC1C(=O)N(C)S(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004709299	0	33	0.0	-13.50	293.83	-0.23	-13.73
CCCC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709300	0	35	0.0	-12.74	305.19	-0.25	-12.99
CC1C(=O)N(C)S(=O)(=O)N1CCCN1CCOC1=O	REAL250004709301	0	36	0.0	-18.82	308.07	0.56	-18.26
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004709302	0	33	0.0	-14.73	290.51	-2.41	-17.14
CC(C)C1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709303	0	35	0.0	-13.15	304.51	-0.42	-13.57
CCC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709304	0	32	0.0	-13.04	283.69	-1.01	-14.05
CCCC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709305	0	40	0.0	-11.16	334.91	4.89	-6.27
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)S1	REAL250004709306	0	34	0.0	-10.81	290.07	3.30	-7.51
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004709307	0	31	0.0	-13.00	276.93	2.74	-10.26
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004709308	0	31	0.0	-14.24	265.95	2.69	-11.55
CC(C)C1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709309	0	35	0.0	-14.34	301.42	-2.70	-17.04
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=NN1C	REAL250004709310	0	29	0.0	-16.24	252.60	-1.25	-17.49
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004709311	0	34	0.0	-16.46	288.80	2.29	-14.17
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)OC(C)(C)C	REAL250004709312	0	36	0.0	-13.47	295.28	1.78	-11.69
CC1=CC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=C1	REAL250004709313	0	40	0.0	-10.36	312.15	4.24	-6.12
CC1C(=O)N(C)S(=O)(=O)N1CCN1C=NC=N1	REAL250004709314	0	30	0.0	-16.73	267.43	2.09	-14.64
CC1C(=O)N(C)S(=O)(=O)N1C[Si](C)(C)C	REAL250004709315	0	33	0.0	-11.03	274.44	4.17	-6.86
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCC1	REAL250004709316	0	37	0.0	-9.83	288.17	2.79	-7.04
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1C#N	REAL250004709317	0	32	0.0	-19.23	288.96	3.09	-16.14
CC1=NON=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709318	0	29	0.0	-14.23	254.37	-0.59	-14.82
CC1=CC(C)=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709319	0	37	0.0	-11.32	313.33	3.99	-7.33
CC1C(=O)N(C)S(=O)(=O)N1CC1CCOCC1	REAL250004709320	0	35	0.0	-11.39	281.81	0.76	-10.63
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC1CCC1	REAL250004709321	0	38	0.0	-17.23	318.58	0.32	-16.91
CC1C(=O)N(C)S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004709322	0	27	0.0	-14.43	253.35	0.90	-13.53
CCC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709323	0	37	0.0	-11.27	313.41	4.12	-7.15
CC1C(=O)N(C)S(=O)(=O)N1CCCS(C)(=O)=O	REAL250004709324	0	33	0.0	-23.39	291.76	-2.15	-25.54
COC(=O)CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709325	0	33	0.0	-16.35	283.58	1.11	-15.24
CC(C)C1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709326	0	36	0.0	-12.84	306.62	0.16	-12.68
CC1C(=O)N(C)S(=O)(=O)N1CC1=NOC2=C1CCCC2	REAL250004709327	0	37	0.0	-10.82	304.74	2.84	-7.98
CSCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709328	0	31	0.0	-12.08	272.85	1.54	-10.54
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004709329	0	38	0.0	-11.86	316.02	4.58	-7.28
COCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709330	0	37	0.0	-11.88	304.79	0.93	-10.95
CC(C)N1C=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709331	0	37	0.0	-15.87	308.41	1.52	-14.35
CC1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709332	0	30	0.0	-13.14	264.35	-1.25	-14.39
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=NN1C	REAL250004709333	0	30	0.0	-18.48	263.33	0.82	-17.66
C=C(CN1C(C)C(=O)N(C)S1(=O)=O)C(=O)OCC	REAL250004709334	0	34	0.0	-16.94	297.98	2.11	-14.83
CC(C)OCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709335	0	37	0.0	-11.74	303.92	1.08	-10.66
CCOC(=O)CCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709336	0	39	0.0	-13.85	326.94	2.81	-11.04
CC1=CC=CC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709337	0	37	0.0	-10.55	291.50	3.51	-7.04
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C(F)=C1	REAL250004709338	0	31	0.0	-13.77	283.43	2.81	-10.96
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004709339	0	30	0.0	-17.65	282.47	1.28	-16.37
CON(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709340	0	32	0.0	-13.96	276.19	-0.85	-14.81
CC1=NOC(CCCN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709341	0	35	0.0	-17.30	304.75	-0.17	-17.47
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NC(Cl)=C1	REAL250004709342	0	30	0.0	-13.82	282.48	1.35	-12.47
CC1=CSC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709343	0	30	0.0	-10.45	277.22	0.41	-10.04
CC1C(=O)N(C)S(=O)(=O)N1CC1CCOCC1	REAL250004709344	0	35	0.0	-11.39	281.81	0.76	-10.63
CC1C(=O)N(C)S(=O)(=O)N1CCOCC1CCCO1	REAL250004709345	0	39	0.0	-15.63	321.44	0.78	-14.85
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CN(C)N=C1	REAL250004709346	0	33	0.0	-18.40	295.88	0.58	-17.82
CCC1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709347	0	33	0.0	-12.86	285.83	-0.47	-13.33
CC1C(=O)N(C)S(=O)(=O)N1CC(Cl)=CCl	REAL250004709348	0	25	0.0	-13.68	252.49	1.33	-12.35
CC1=NC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709349	0	33	0.0	-12.65	294.11	1.17	-11.48
CCOC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709350	0	30	0.0	-14.36	262.22	0.66	-13.70
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCC1	REAL250004709351	0	36	0.0	-16.08	297.72	2.49	-13.59
CC1=C(C)SC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709352	0	33	0.0	-10.60	292.35	1.40	-9.20
COC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709353	0	34	0.0	-16.21	297.81	-0.66	-16.87
CC1C(=O)N(C)S(=O)(=O)N1CCCCCCCO	REAL250004709354	0	40	0.0	-12.55	325.54	0.09	-12.46
CCOCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709355	0	34	0.0	-11.84	283.65	0.34	-11.50
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCC1	REAL250004709356	0	37	0.0	-9.94	292.53	2.92	-7.02
COCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709357	0	35	0.0	-14.45	297.08	-0.34	-14.79
CC1C(=O)N(C)S(=O)(=O)N1CCCC(C)(C)C#N	REAL250004709358	0	37	0.0	-15.06	304.14	2.38	-12.68
CCOC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)N=C1	REAL250004709359	0	37	0.0	-15.75	310.72	0.76	-14.99
CC1C(=O)N(C)S(=O)(=O)N1CCCS(C)(=O)=O	REAL250004709360	0	33	0.0	-23.39	291.76	-2.15	-25.54
CC1=CC=CC=C1CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709361	0	40	0.0	-11.90	328.55	4.70	-7.20
CCOCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709362	0	38	0.0	-17.40	321.43	-1.78	-19.18
CC1C(=O)N(C)S(=O)(=O)N1CC1(CO)COC1	REAL250004709363	0	33	0.0	-14.24	268.22	-3.61	-17.85
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(F)=CC=C1F	REAL250004709364	0	31	0.0	-12.63	278.81	2.90	-9.73
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004709365	0	31	0.0	-15.27	278.83	2.90	-12.37
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCOC1	REAL250004709366	0	35	0.0	-11.25	282.42	0.77	-10.48
CCC1=NOC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709367	0	36	0.0	-15.81	306.69	2.18	-13.63
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NN1C	REAL250004709368	0	34	0.0	-16.04	292.87	0.84	-15.20
COCCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709369	0	33	0.0	-16.15	283.58	-0.40	-16.55
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCOC1=O	REAL250004709370	0	34	0.0	-18.69	283.70	1.41	-17.28
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC2=CC=CC=C2O1	REAL250004709371	0	34	0.0	-16.51	292.11	2.94	-13.57
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(F)=CC=C1C#N	REAL250004709372	0	32	0.0	-16.39	288.96	3.09	-13.30
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=C(Cl)S1	REAL250004709373	0	27	0.0	-13.36	266.16	0.11	-13.25
CCOC(=O)COCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709374	0	37	0.0	-20.42	316.01	1.74	-18.68
COC1=NC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709375	0	34	0.0	-15.05	292.37	0.35	-14.70
CSCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709376	0	31	0.0	-12.08	272.85	1.54	-10.54
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C(C#N)=C1	REAL250004709377	0	32	0.0	-16.36	297.49	3.12	-13.24
CC1C(=O)N(C)S(=O)(=O)N1CCCOC(C)(C)C	REAL250004709378	0	40	0.0	-11.65	317.95	1.47	-10.18
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NN1C	REAL250004709379	0	31	0.0	-14.17	260.08	0.14	-14.03
CC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709380	0	30	0.0	-12.65	271.03	0.31	-12.34
COC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CC=N1	REAL250004709381	0	34	0.0	-13.39	297.81	-0.59	-13.98
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N(C)C1CC1	REAL250004709382	0	35	0.0	-17.98	295.10	0.79	-17.19
COCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709383	0	35	0.0	-14.45	297.08	-0.34	-14.79
CC1C(=O)N(C)S(=O)(=O)N1CC#CC1=CC=C(F)C=C1	REAL250004709384	0	33	0.0	-13.17	303.89	4.18	-8.99
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CS1	REAL250004709385	0	27	0.0	-10.26	251.55	0.12	-10.14
COCC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709386	0	38	0.0	-12.94	325.77	2.41	-10.53
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NC(C#N)=C1	REAL250004709387	0	31	0.0	-16.69	286.59	1.24	-15.45
CCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709388	0	39	0.0	-9.81	314.11	3.42	-6.39
CC1C(=O)N(C)S(=O)(=O)N1CCCCC(F)(F)F	REAL250004709389	0	33	0.0	-12.10	289.25	2.24	-9.86
CC(C)CSCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709390	0	40	0.0	-11.56	334.62	3.80	-7.76
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCCC1	REAL250004709391	0	35	0.0	-16.94	290.08	0.56	-16.38
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)S1	REAL250004709392	0	33	0.0	-9.79	291.30	1.22	-8.57
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC1CC1	REAL250004709393	0	35	0.0	-17.40	301.88	-0.18	-17.58
COC(=O)CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709394	0	33	0.0	-16.35	283.58	1.11	-15.24
CC1C(=O)N(C)S(=O)(=O)N1CCOC(=O)N(C)C	REAL250004709395	0	35	0.0	-14.69	290.55	0.32	-14.37
CC1C(=O)N(C)S(=O)(=O)N1CCCC1=CSC=C1	REAL250004709396	0	34	0.0	-11.99	303.54	3.16	-8.83
CC1=CC(F)=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709397	0	34	0.0	-12.38	281.92	3.48	-8.90
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004709398	0	31	0.0	-13.00	276.93	2.74	-10.26
COCC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709399	0	33	0.0	-15.23	292.04	-2.39	-17.62
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C)(C)CC1	REAL250004709400	0	43	0.0	-9.64	317.15	4.00	-5.64
CC1=CC=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709401	0	33	0.0	-9.82	276.26	1.53	-8.29
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004709402	0	30	0.0	-15.27	275.98	1.05	-14.22
COCC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709403	0	33	0.0	-17.95	292.29	-2.91	-20.86
CC1=CC=CC(CCCN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709404	0	40	0.0	-12.05	334.58	4.90	-7.15
CC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709405	0	29	0.0	-12.62	271.70	-0.52	-13.14
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004709406	0	38	0.0	-11.86	316.02	4.58	-7.28
CC1C(=O)N(C)S(=O)(=O)N1CN1CCCCC1=O	REAL250004709407	0	35	0.0	-18.89	287.69	1.14	-17.75
CC(C)COC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709408	0	36	0.0	-14.12	303.82	2.12	-12.00
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004709409	0	34	0.0	-12.71	298.51	3.49	-9.22
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCOCC1	REAL250004709410	0	37	0.0	-18.42	307.47	0.70	-17.72
CC1C(=O)N(C)S(=O)(=O)N1CCOC(C)(C)C	REAL250004709411	0	37	0.0	-12.28	297.76	1.48	-10.80
CC(C)C1=C(CN2C(C)C(=O)N(C)S2(=O)=O)N=CO1	REAL250004709412	0	36	0.0	-10.67	299.69	-0.36	-11.03
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004709413	0	35	0.0	-13.67	303.34	0.00	-13.67
CCCC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709414	0	40	0.0	-11.16	334.91	4.89	-6.27
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C2COCC2=C1	REAL250004709415	0	36	0.0	-12.86	306.70	1.99	-10.87
CC1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709416	0	30	0.0	-10.40	277.34	0.62	-9.78
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)C=C1	REAL250004709417	0	32	0.0	-15.65	291.03	3.07	-12.58
CC1C(=O)N(C)S(=O)(=O)N1CCN1C=CC=CC1=O	REAL250004709418	0	34	0.0	-24.43	295.87	1.75	-22.68
CC1=CC=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709419	0	32	0.0	-13.33	277.82	0.82	-12.51
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN(C)N=N1	REAL250004709420	0	30	0.0	-22.16	267.44	-0.81	-22.97
C=CCCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709421	0	33	0.0	-15.97	284.22	1.86	-14.11
CC1=NC(CCN2C(C)C(=O)N(C)S2(=O)=O)=CS1	REAL250004709422	0	33	0.0	-12.47	298.33	1.17	-11.30
CC1=NOC(C)=C1CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709423	0	36	0.0	-14.99	309.35	2.22	-12.77
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCCC1	REAL250004709424	0	39	0.0	-15.82	316.64	3.11	-12.71
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C#N)=C1F	REAL250004709425	0	32	0.0	-21.78	292.90	3.19	-18.59
COC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709426	0	35	0.0	-14.20	300.23	1.99	-12.21
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)C=N1	REAL250004709427	0	31	0.0	-18.58	280.15	0.97	-17.61
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004709428	0	34	0.0	-13.16	295.96	0.33	-12.83
C=CCCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709429	0	33	0.0	-15.97	284.22	1.86	-14.11
CC(C)C1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709430	0	39	0.0	-15.09	325.74	2.69	-12.40
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCOC1	REAL250004709431	0	34	0.0	-18.20	288.54	-0.09	-18.29
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C)CC1	REAL250004709432	0	40	0.0	-9.91	309.41	3.39	-6.52
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCC(C)C1	REAL250004709433	0	40	0.0	-9.50	311.97	3.79	-5.71
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004709434	0	31	0.0	-15.27	278.83	2.90	-12.37
CC1C(=O)N(C)S(=O)(=O)N1CCC(C)(C)O	REAL250004709435	0	34	0.0	-9.50	276.50	-1.72	-11.22
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCCC1	REAL250004709436	0	40	0.0	-9.98	299.55	3.16	-6.82
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004709437	0	31	0.0	-12.82	271.76	2.99	-9.83
CC1C(=O)N(C)S(=O)(=O)N1CCOCC1CC1	REAL250004709438	0	35	0.0	-12.81	295.13	1.93	-10.88
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004709439	0	30	0.0	-13.78	271.98	0.97	-12.81
CC1=CC=C(CCCN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709440	0	40	0.0	-12.02	334.58	4.91	-7.11
CCC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709441	0	32	0.0	-12.24	293.32	0.24	-12.00
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NC(N(C)C)=C1	REAL250004709442	0	38	0.0	-14.42	319.41	2.54	-11.88
COC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709443	0	35	0.0	-12.91	300.03	1.97	-10.94
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004709444	0	28	0.0	-12.88	271.42	2.14	-10.74
CC1C(=O)N(C)S(=O)(=O)N1CCC(C)(C)O	REAL250004709445	0	34	0.0	-9.50	276.50	-1.72	-11.22
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)CC1=CC=CC=C1	REAL250004709446	0	36	0.0	-18.24	309.92	3.51	-14.73
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1C	REAL250004709447	0	37	0.0	-11.36	309.81	3.92	-7.44
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004709448	0	34	0.0	-13.21	297.64	3.48	-9.73
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CC2)C(=O)O1	REAL250004709449	0	35	0.0	-17.33	300.00	2.31	-15.02
CC1=CC=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709450	0	33	0.0	-14.61	280.59	1.22	-13.39
CC1C(=O)N(C)S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004709451	0	33	0.0	-13.34	297.48	4.11	-9.23
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CSC=N1	REAL250004709452	0	29	0.0	-14.48	277.68	-0.11	-14.59
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(F)C=CC=C1F	REAL250004709453	0	31	0.0	-10.84	281.26	2.73	-8.11
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCO1	REAL250004709454	0	35	0.0	-11.59	285.21	0.66	-10.93
CC1C(=O)N(C)S(=O)(=O)N1CCCC(C)(C)C	REAL250004709455	0	39	0.0	-9.81	304.85	2.77	-7.04
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1C#N	REAL250004709456	0	32	0.0	-17.70	284.37	3.10	-14.60
COC(C)(C)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709457	0	37	0.0	-8.95	291.41	0.37	-8.58
CC1C(=O)N(C)S(=O)(=O)N1CCOCC(F)F	REAL250004709458	0	31	0.0	-17.65	272.65	0.56	-17.09
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(F)=CC(F)=C1	REAL250004709459	0	31	0.0	-13.08	283.33	2.81	-10.27
CCC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709460	0	37	0.0	-10.44	295.14	4.12	-6.32
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=C(Cl)C=N1	REAL250004709461	0	29	0.0	-15.78	277.24	-0.59	-16.37
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=C(Cl)S1	REAL250004709462	0	27	0.0	-10.07	272.49	0.44	-9.63
CC1=CC(C#N)=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709463	0	35	0.0	-14.48	302.74	3.68	-10.80
CC1=CC(F)=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709464	0	34	0.0	-12.38	281.92	3.48	-8.90
CCCCCCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709465	0	41	0.0	-15.79	335.90	3.64	-12.15
CCC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709466	0	37	0.0	-11.04	313.61	4.12	-6.92
CC1C(=O)N(C)S(=O)(=O)N1CCCCC1=CC=CC=C1	REAL250004709467	0	40	0.0	-11.35	331.63	4.89	-6.46
CC1=CC=C(F)C=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709468	0	34	0.0	-10.07	288.39	3.40	-6.67
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NN1C	REAL250004709469	0	31	0.0	-14.17	260.08	0.14	-14.03
CC1C(=O)N(C)S(=O)(=O)N1CCC1OCCO1	REAL250004709470	0	33	0.0	-11.11	279.75	-0.68	-11.79
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCOC1	REAL250004709471	0	37	0.0	-15.94	307.59	0.73	-15.21
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=NN1CCF	REAL250004709472	0	33	0.0	-13.76	289.39	2.19	-11.57
CC(C)SCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709473	0	34	0.0	-9.66	291.10	2.27	-7.39
COC(=O)CC1(CN2C(C)C(=O)N(C)S2(=O)=O)CC1	REAL250004709474	0	37	0.0	-10.25	289.05	2.48	-7.77
CC1C(=O)N(C)S(=O)(=O)N1CCCC(C)(C)C	REAL250004709475	0	39	0.0	-9.81	304.85	2.77	-7.04
COC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)N=N1	REAL250004709476	0	33	0.0	-20.44	292.79	-1.98	-22.42
CC1C(=O)N(C)S(=O)(=O)N1CC1CNC(=O)O1	REAL250004709477	0	30	0.0	-18.87	262.41	-3.23	-22.10
CC(C#N)OCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709478	0	32	0.0	-20.62	279.23	0.69	-19.93
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C(F)F	REAL250004709479	0	26	0.0	-17.48	241.19	-0.06	-17.54
CC1=NOC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709480	0	33	0.0	-15.74	284.01	1.55	-14.19
COC(C)(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709481	0	36	0.0	-13.71	295.42	-0.03	-13.74
COC(=O)C(C)(C)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709482	0	39	0.0	-15.36	317.02	2.00	-13.36
CC1C(=O)N(C)S(=O)(=O)N1CCSC(C)(C)C	REAL250004709483	0	37	0.0	-9.53	311.33	2.87	-6.66
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(Cl)C=CS1	REAL250004709484	0	28	0.0	-10.85	275.34	2.24	-8.61
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)C=C1	REAL250004709485	0	31	0.0	-16.37	268.10	0.14	-16.23
COCCSCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709486	0	38	0.0	-12.52	327.99	1.49	-11.03
C=CCN1CCC(N2C(C)C(=O)N(C)S2(=O)=O)C1=O	REAL250004709487	0	36	0.0	-18.50	303.22	1.61	-16.89
C=CCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709488	0	37	0.0	-10.35	305.43	3.20	-7.15
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)CC1CC1	REAL250004709489	0	33	0.0	-16.79	285.59	2.15	-14.64
CC(C)N1N=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709490	0	36	0.0	-12.36	300.31	2.72	-9.64
CC(C)CC(C)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709491	0	39	0.0	-9.06	305.28	3.22	-5.84
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCC1	REAL250004709492	0	33	0.0	-15.90	281.46	1.90	-14.00
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=NC=CS1	REAL250004709493	0	29	0.0	-13.66	278.43	-0.06	-13.72
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CC=C1C#N	REAL250004709494	0	35	0.0	-15.68	310.73	3.57	-12.11
COC(=O)CCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709495	0	35	0.0	-16.96	305.37	1.33	-15.63
CC1C(=O)N(C)S(=O)(=O)N1CCOC1CCCC1	REAL250004709496	0	38	0.0	-12.63	308.40	2.41	-10.22
COC(C)(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709497	0	36	0.0	-13.71	295.42	-0.03	-13.74
CCC1=CC=CC=C1CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709498	0	40	0.0	-10.67	325.90	4.58	-6.09
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004709499	0	30	0.0	-15.96	265.64	0.64	-15.32
CC1C(=O)N(C)S(=O)(=O)N1CCCCC(C)(C)C#N	REAL250004709500	0	40	0.0	-16.58	325.64	3.16	-13.42
CC1CCC(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709501	0	35	0.0	-12.98	286.96	1.15	-11.83
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCC1	REAL250004709502	0	36	0.0	-16.08	297.72	2.49	-13.59
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)CC1=CC=CC=C1	REAL250004709503	0	36	0.0	-18.24	309.92	3.51	-14.73
COCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709504	0	30	0.0	-19.10	262.63	-0.20	-19.30
CC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709505	0	29	0.0	-14.69	258.63	-1.23	-15.92
CCCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709506	0	42	0.0	-9.84	335.61	4.20	-5.64
CC1C(=O)N(C)S(=O)(=O)N1CCCC1CCOCC1	REAL250004709507	0	41	0.0	-11.71	322.06	1.88	-9.83
COCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709508	0	35	0.0	-14.45	297.08	-0.34	-14.79
CC1C(=O)N(C)S(=O)(=O)N1CCCCOC(C)(C)C	REAL250004709509	0	43	0.0	-10.97	339.45	2.25	-8.72
CC1=NC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709510	0	33	0.0	-15.80	285.08	-1.33	-17.13
CCCN1N=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709511	0	36	0.0	-12.90	304.34	2.83	-10.07
CC1C(=O)N(C)S(=O)(=O)N1CCC1CS(=O)(=O)C1	REAL250004709512	0	34	0.0	-19.54	295.47	-1.71	-21.25
CCCCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709513	0	45	0.0	-9.75	357.11	4.98	-4.77
CC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709514	0	29	0.0	-15.05	259.12	-4.06	-19.11
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1(C)CC1	REAL250004709515	0	33	0.0	-15.16	283.22	1.76	-13.40
CCN1N=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709516	0	33	0.0	-13.30	282.81	2.06	-11.24
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)N=N1	REAL250004709517	0	29	0.0	-16.39	262.24	-1.53	-17.92
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C(C)(C)C	REAL250004709518	0	35	0.0	-14.76	286.97	1.53	-13.23
COCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709519	0	34	0.0	-11.24	283.29	0.15	-11.09
CC1C(=O)N(C)S(=O)(=O)N1CCC(C)(C)C#N	REAL250004709520	0	34	0.0	-16.56	282.64	1.58	-14.98
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCOCC1	REAL250004709521	0	37	0.0	-18.42	307.47	0.70	-17.72
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=NS1	REAL250004709522	0	26	0.0	-15.64	243.26	-1.00	-16.64
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSN=N1	REAL250004709523	0	26	0.0	-18.97	249.27	-0.95	-19.92
CC1=C(CCN2C(C)C(=O)N(C)S2(=O)=O)SC=N1	REAL250004709524	0	33	0.0	-12.79	296.05	1.19	-11.60
CC1C(=O)N(C)S(=O)(=O)N1CCCCCF	REAL250004709525	0	33	0.0	-12.10	277.71	2.00	-10.10
CC1C(=O)N(C)S(=O)(=O)N1CC[C@@H](O)C1=CC=CC=C1	REAL250004709526	0	38	0.0	-12.48	320.46	1.09	-11.39
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CN=CC=N1	REAL250004709527	0	31	0.0	-15.92	282.54	-0.80	-16.72
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004709528	0	36	0.0	-16.02	292.90	2.32	-13.70
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CN=NN1C	REAL250004709529	0	32	0.0	-19.65	286.14	-0.80	-20.45
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=NN(C)N=C1	REAL250004709530	0	32	0.0	-15.82	290.44	-0.99	-16.81
CCOC1CC(CN2C(C)C(=O)N(C)S2(=O)=O)C1	REAL250004709531	0	38	0.0	-12.82	313.59	1.66	-11.16
CCOC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709532	0	30	0.0	-14.36	262.22	0.66	-13.70
CC1C(=O)N(C)S(=O)(=O)N1CC1COC(C)(C)O1	REAL250004709533	0	36	0.0	-11.27	299.48	0.07	-11.20
CCN1N=NC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709534	0	36	0.0	-17.24	303.44	0.45	-16.79
CC1C(=O)N(C)S(=O)(=O)N1CC1=NSN=C1	REAL250004709535	0	26	0.0	-16.11	248.35	-1.38	-17.49
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CON=C1	REAL250004709536	0	30	0.0	-14.86	266.66	0.85	-14.01
CCN1N=C(C)C(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709537	0	36	0.0	-12.99	309.10	0.29	-12.70
CC1=CC=C(C)C(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709538	0	37	0.0	-9.91	303.39	4.00	-5.91
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004709539	0	31	0.0	-12.82	271.76	2.99	-9.83
CC1C(=O)N(C)S(=O)(=O)N1CCC=CC1=CC=CC=C1	REAL250004709540	0	38	0.0	-11.25	322.72	4.75	-6.50
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004709541	0	31	0.0	-12.24	287.25	3.19	-9.05
COC1=CC=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709542	0	33	0.0	-13.35	288.47	-1.33	-14.68
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1[N+](=O)[O-]	REAL250004709543	0	33	0.0	-12.15	280.63	3.32	-8.83
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCC1(F)F	REAL250004709544	0	37	0.0	-10.18	299.99	3.21	-6.97
COC(=O)C(C)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709545	0	36	0.0	-15.78	300.90	1.61	-14.17
CCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709546	0	34	0.0	-16.92	287.48	-1.06	-17.98
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC=C1	REAL250004709547	0	28	0.0	-11.22	253.84	1.41	-9.81
CC1C(=O)N(C)S(=O)(=O)N1CCCC1=CON=C1	REAL250004709548	0	33	0.0	-16.14	288.54	1.63	-14.51
CC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709549	0	33	0.0	-15.09	287.20	1.47	-13.62
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CCCCC1	REAL250004709550	0	38	0.0	-9.52	303.86	3.54	-5.98
CC1C(=O)N(C)S(=O)(=O)N1CCC(F)=C(F)F	REAL250004709551	0	28	0.0	-10.71	258.89	1.14	-9.57
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004709552	0	30	0.0	-19.14	272.02	0.80	-18.34
CC(=O)CCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709553	0	38	0.0	-15.83	315.70	2.56	-13.27
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004709554	0	30	0.0	-14.00	282.43	1.33	-12.67
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CN=C1Cl	REAL250004709555	0	30	0.0	-17.30	266.86	1.14	-16.16
CCC1=NC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709556	0	36	0.0	-15.52	306.70	-0.56	-16.08
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C#N)=C1	REAL250004709557	0	32	0.0	-17.30	291.58	3.07	-14.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)S1	REAL250004709558	0	29	0.0	-16.29	275.07	2.06	-14.23
CC1=NON=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709559	0	29	0.0	-14.23	254.37	-0.59	-14.82
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=CO1	REAL250004709560	0	30	0.0	-11.90	263.73	-1.42	-13.32
CC1=NOC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709561	0	30	0.0	-15.41	261.74	0.83	-14.58
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCNC1=O	REAL250004709562	0	35	0.0	-13.47	288.88	-1.37	-14.84
CCC1=NOC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709563	0	33	0.0	-12.99	279.88	1.44	-11.55
CC1=NSC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709564	0	33	0.0	-14.25	282.60	1.46	-12.79
CC(CN1C(C)C(=O)N(C)S1(=O)=O)C1CCCCC1	REAL250004709565	0	43	0.0	-9.23	317.31	4.26	-4.97
CCC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)N=C1	REAL250004709566	0	36	0.0	-14.72	302.21	1.97	-12.75
CC1=C(CN2C(C)C(=O)N(C)S2(=O)=O)SN=N1	REAL250004709567	0	29	0.0	-15.27	267.17	-0.12	-15.39
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(=O)O1	REAL250004709568	0	31	0.0	-23.03	264.38	1.28	-21.75
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NC=N1	REAL250004709569	0	32	0.0	-16.66	275.88	1.01	-15.65
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)N=C1	REAL250004709570	0	30	0.0	-16.53	267.50	-1.12	-17.65
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSN=N1	REAL250004709571	0	26	0.0	-18.97	249.27	-0.95	-19.92
COC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1C	REAL250004709572	0	38	0.0	-12.92	320.30	2.73	-10.19
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004709573	0	31	0.0	-13.54	271.73	1.90	-11.64
CC(=O)C1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709574	0	36	0.0	-15.26	311.04	3.06	-12.20
CC(=O)C1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709575	0	36	0.0	-19.20	311.20	3.07	-16.13
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)CC(C)(C)C	REAL250004709576	0	38	0.0	-14.79	302.69	2.42	-12.37
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC(Cl)=N1	REAL250004709577	0	27	0.0	-16.47	266.54	-0.02	-16.49
CC(C)C1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=CO1	REAL250004709578	0	36	0.0	-16.35	310.34	-0.61	-16.96
CC1=C(CN2C(C)C(=O)N(C)S2(=O)=O)SC=N1	REAL250004709579	0	30	0.0	-12.59	271.95	0.53	-12.06
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004709580	0	31	0.0	-12.24	287.25	3.19	-9.05
CC1C(=O)N(C)S(=O)(=O)N1CCOC1CCC1	REAL250004709581	0	35	0.0	-12.64	291.52	1.64	-11.00
CC(=O)C1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709582	0	32	0.0	-15.98	291.39	0.73	-15.25
COC(=O)CCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709583	0	35	0.0	-16.96	305.37	1.33	-15.63
CCC(C)(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709584	0	38	0.0	-14.87	301.19	2.03	-12.84
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=NN1C	REAL250004709585	0	30	0.0	-16.83	254.62	-1.11	-17.94
CC1C(=O)N(C)S(=O)(=O)N1CC[C@H](O)C1=CC=CC=C1	REAL250004709586	0	38	0.0	-12.44	320.68	1.11	-11.33
CC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709587	0	30	0.0	-17.00	267.56	0.86	-16.14
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)N=C1	REAL250004709588	0	30	0.0	-16.53	267.50	-1.12	-17.65
CC1C(=O)N(C)S(=O)(=O)N1CCOCC1CCCC1	REAL250004709589	0	41	0.0	-11.82	327.32	3.12	-8.70
COC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709590	0	31	0.0	-16.93	278.56	-1.73	-18.66
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CCCCC1	REAL250004709591	0	38	0.0	-9.52	303.86	3.54	-5.98
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(F)(F)CC1	REAL250004709592	0	37	0.0	-11.61	299.70	2.92	-8.69
CC1=C(C)SC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709593	0	33	0.0	-10.60	292.35	1.40	-9.20
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C)(C)C1	REAL250004709594	0	40	0.0	-9.71	307.87	3.47	-6.24
CC1C(=O)N(C)S(=O)(=O)N1C1CCC(C)(C)C1=O	REAL250004709595	0	36	0.0	-14.95	294.16	2.04	-12.91
CC1C(=O)N(C)S(=O)(=O)N1CCC1(O)CCC1	REAL250004709596	0	35	0.0	-11.29	284.80	-0.83	-12.12
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=C1	REAL250004709597	0	37	0.0	-10.98	296.95	4.08	-6.90
CCC(C)(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709598	0	38	0.0	-14.87	301.19	2.03	-12.84
CC1C(=O)N(C)S(=O)(=O)N1CCCC(F)(F)F	REAL250004709599	0	30	0.0	-13.39	267.75	1.46	-11.93
CCC(CN1C(C)C(=O)N(C)S1(=O)=O)OC	REAL250004709600	0	34	0.0	-11.72	273.03	0.79	-10.93
COC(CC(C)C)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709601	0	40	0.0	-11.33	312.87	2.03	-9.30
CC1C(=O)N(C)S(=O)(=O)N1CCOCC1CCC1	REAL250004709602	0	38	0.0	-12.36	311.70	2.47	-9.89
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(CC#N)C=C1	REAL250004709603	0	35	0.0	-16.54	312.77	3.85	-12.69
COC1=NSC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709604	0	31	0.0	-14.41	281.64	-1.65	-16.06
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC(C(F)F)=NO1	REAL250004709605	0	29	0.0	-17.99	271.78	-1.73	-19.72
CC1=CC=NC(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709606	0	35	0.0	-14.33	308.87	1.72	-12.61
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC1=CN=CC=N1	REAL250004709607	0	33	0.0	-22.78	290.86	-1.09	-23.87
CC1C(=O)N(C)S(=O)(=O)N1CCCC1CCOC1	REAL250004709608	0	38	0.0	-12.50	307.21	1.22	-11.28
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004709609	0	30	0.0	-15.27	275.98	1.05	-14.22
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=C1	REAL250004709610	0	37	0.0	-10.98	296.95	4.08	-6.90
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC(C2CC2)=NN1C	REAL250004709611	0	37	0.0	-19.80	318.75	2.35	-17.45
COC1=NSC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709612	0	31	0.0	-14.41	281.64	-1.65	-16.06
CC1C(=O)N(C)S(=O)(=O)N1CCC(C)(C)C1CC1	REAL250004709613	0	40	0.0	-9.80	311.09	3.36	-6.44
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCCCC1	REAL250004709614	0	43	0.0	-9.74	323.45	4.01	-5.73
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=NN1C	REAL250004709615	0	33	0.0	-18.02	291.41	0.55	-17.47
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1C1CC1	REAL250004709616	0	38	0.0	-10.44	306.05	4.20	-6.24
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CS1	REAL250004709617	0	31	0.0	-11.31	275.72	2.21	-9.10
CC1C(=O)N(C)S(=O)(=O)N1CC1=NSN=C1	REAL250004709618	0	26	0.0	-16.11	248.35	-1.38	-17.49
COC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CC=C1C	REAL250004709619	0	38	0.0	-13.25	320.30	2.73	-10.52
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N=S(C)(C)=O	REAL250004709620	0	33	0.0	-30.18	293.66	-2.79	-32.97
CC1C(=O)N(C)S(=O)(=O)N1CC=C(Cl)Cl	REAL250004709621	0	25	0.0	-8.83	252.40	1.25	-7.58
COC(=O)C=C(C)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709622	0	34	0.0	-15.00	295.13	1.58	-13.42
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=NS1	REAL250004709623	0	26	0.0	-15.64	243.26	-1.00	-16.64
CC1C(=O)N(C)S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004709624	0	28	0.0	-12.09	268.40	1.08	-11.01
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN2CCCC2=C1	REAL250004709625	0	35	0.0	-17.46	291.82	0.95	-16.51
CC1C(=O)N(C)S(=O)(=O)N1CCC(C)(C)O	REAL250004709626	0	34	0.0	-9.50	276.50	-1.72	-11.22
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN2CCCCC2=C1	REAL250004709627	0	38	0.0	-16.09	309.88	1.76	-14.33
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CN(C)N=N1	REAL250004709628	0	32	0.0	-16.27	291.50	-0.83	-17.10
COC(CN1C(C)C(=O)N(C)S1(=O)=O)C1CCOC1	REAL250004709629	0	39	0.0	-10.97	311.24	-0.55	-11.52
CC1C(=O)N(C)S(=O)(=O)N1CCOCCO	REAL250004709630	0	32	0.0	-14.90	274.83	-2.72	-17.62
CCC(CC(F)F)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709631	0	36	0.0	-13.10	291.09	2.65	-10.45
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=CS1	REAL250004709632	0	27	0.0	-12.46	248.99	-0.41	-12.87
CCC(C)(C)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709633	0	39	0.0	-9.58	297.58	2.47	-7.11
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CC=C(C#N)C=C1	REAL250004709634	0	35	0.0	-15.33	309.49	3.72	-11.61
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCCO1	REAL250004709635	0	38	0.0	-9.06	303.23	1.44	-7.62
CC1C(=O)N(C)S(=O)(=O)N1CCSC(C)(C)C	REAL250004709636	0	37	0.0	-9.53	311.33	2.87	-6.66
CC1C(=O)N(C)S(=O)(=O)N1CC=C(Cl)Cl	REAL250004709637	0	25	0.0	-8.83	252.40	1.25	-7.58
CC(=O)OCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709638	0	30	0.0	-13.93	261.04	0.96	-12.97
CC(C)C(O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709639	0	34	0.0	-11.36	274.41	-0.78	-12.14
CC1C(=O)N(C)S(=O)(=O)N1CC1COCOC1	REAL250004709640	0	33	0.0	-12.95	265.11	-0.70	-13.65
CC1C(=O)N(C)S(=O)(=O)N1CC1CCN(C)C1=O	REAL250004709641	0	35	0.0	-16.05	288.50	0.23	-15.82
CC1C(=O)N(C)S(=O)(=O)N1CCOCC1=CC=CC=C1	REAL250004709642	0	38	0.0	-14.47	324.27	3.30	-11.17
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NC(C)=N1	REAL250004709643	0	35	0.0	-17.00	297.72	0.96	-16.04
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCC1C	REAL250004709644	0	40	0.0	-9.44	293.29	3.34	-6.10
CC(C)CC(=O)OCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709645	0	36	0.0	-13.92	298.22	1.93	-11.99
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NS1	REAL250004709646	0	27	0.0	-15.42	249.25	0.25	-15.17
CCOC(=O)C=CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709647	0	34	0.0	-16.22	299.68	1.89	-14.33
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C2CC2)C=C1	REAL250004709648	0	38	0.0	-11.52	319.75	4.78	-6.74
CC1C(=O)N(C)S(=O)(=O)N1CCCC1CCC1	REAL250004709649	0	37	0.0	-9.83	301.49	3.29	-6.54
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NS1	REAL250004709650	0	27	0.0	-15.42	249.25	0.25	-15.17
CC1C(=O)N(C)S(=O)(=O)N1CCC1SCCS1	REAL250004709651	0	33	0.0	-10.65	294.08	2.64	-8.01
CCCC(C)CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709652	0	42	0.0	-9.76	328.42	3.78	-5.98
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004709653	0	34	0.0	-17.40	291.41	2.08	-15.32
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004709654	0	30	0.0	-11.41	276.41	1.13	-10.28
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)C(Cl)=C1	REAL250004709655	0	31	0.0	-14.41	289.53	0.73	-13.68
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(C)(C)C1	REAL250004709656	0	37	0.0	-9.82	298.79	2.82	-7.00
CCOC(CN1C(C)C(=O)N(C)S1(=O)=O)C1CC1	REAL250004709657	0	38	0.0	-8.79	310.59	2.10	-6.69
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709658	0	30	0.0	-11.29	263.41	0.92	-10.37
CC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709659	0	29	0.0	-12.62	271.70	-0.52	-13.14
CC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709660	0	30	0.0	-15.49	268.04	-1.74	-17.23
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2CC2C1	REAL250004709661	0	35	0.0	-10.32	281.51	2.88	-7.44
CC(Cl)=CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709662	0	28	0.0	-11.14	255.04	1.38	-9.76
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=COC=C1	REAL250004709663	0	30	0.0	-20.11	274.19	0.81	-19.30
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004709664	0	30	0.0	-11.41	276.41	1.13	-10.28
CC1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709665	0	30	0.0	-13.14	264.35	-1.25	-14.39
CC(C)C1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709666	0	40	0.0	-11.29	330.91	4.61	-6.68
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCC1(C)C	REAL250004709667	0	43	0.0	-8.99	317.17	3.75	-5.24
CC1C(=O)N(C)S(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004709668	0	34	0.0	-16.85	299.54	-0.40	-17.25
CCC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709669	0	32	0.0	-12.24	293.32	0.24	-12.00
CC1C(=O)N(C)S(=O)(=O)N1CN1N=NC2=CC=CC=C21	REAL250004709670	0	33	0.0	-14.45	292.47	1.26	-13.19
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=CS1	REAL250004709671	0	26	0.0	-12.29	246.18	-1.15	-13.44
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC(C)(C)C	REAL250004709672	0	40	0.0	-16.44	323.37	0.40	-16.04
COC(=O)CCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709673	0	36	0.0	-13.99	305.08	1.89	-12.10
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004709674	0	30	0.0	-14.71	272.03	0.87	-13.84
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004709675	0	34	0.0	-11.67	280.31	2.56	-9.11
CC1C(=O)N(C)S(=O)(=O)N1CCOC1CCOCC1	REAL250004709676	0	39	0.0	-14.24	317.46	0.53	-13.71
CC1C(=O)N(C)S(=O)(=O)N1COC1CCCCC1	REAL250004709677	0	38	0.0	-11.19	307.39	1.06	-10.13
CC1=CC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=N1	REAL250004709678	0	39	0.0	-12.86	303.40	2.03	-10.83
CC1OCCC1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709679	0	35	0.0	-11.23	282.73	0.62	-10.61
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(C)(C)CO1	REAL250004709680	0	38	0.0	-9.90	306.02	1.17	-8.73
CC1=NC=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709681	0	32	0.0	-12.44	269.39	-0.09	-12.53
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(Cl)=CC=N1	REAL250004709682	0	30	0.0	-13.31	275.89	1.06	-12.25
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1F	REAL250004709683	0	34	0.0	-11.54	297.45	3.40	-8.14
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1C#N	REAL250004709684	0	35	0.0	-17.46	310.29	3.58	-13.88
COC1CC(CN2C(C)C(=O)N(C)S2(=O)=O)C1	REAL250004709685	0	35	0.0	-11.64	292.07	0.70	-10.94
CC1=NN(CCN2C(C)C(=O)N(C)S2(=O)=O)C(=O)O1	REAL250004709686	0	33	0.0	-14.63	296.01	-2.02	-16.65
CC(CN1C(C)C(=O)N(C)S1(=O)=O)C(C)(C)C	REAL250004709687	0	39	0.0	-8.95	296.88	2.63	-6.32
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(C)(C)CO1	REAL250004709688	0	38	0.0	-9.90	306.02	1.17	-8.73
CC(C(=O)C(C)(C)C)N1C(C)C(=O)N(C)S1(=O)=O	REAL250004709689	0	38	0.0	-17.01	300.14	3.25	-13.76
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C)(C)CO1	REAL250004709690	0	41	0.0	-11.93	316.25	2.60	-9.33
CC1C(=O)N(C)S(=O)(=O)N1CCCSC(C)(C)C	REAL250004709691	0	40	0.0	-11.72	329.19	3.52	-8.20
CCC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709692	0	37	0.0	-11.27	313.41	4.12	-7.15
CC1=NOC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709693	0	30	0.0	-15.41	261.74	0.83	-14.58
CC(C)C(O)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709694	0	37	0.0	-10.66	297.37	-0.87	-11.53
CC1=NSC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709695	0	30	0.0	-15.72	271.05	0.86	-14.86
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC2(CCC2)O1	REAL250004709696	0	39	0.0	-13.48	313.21	2.56	-10.92
CC1C(=O)N(C)S(=O)(=O)N1CCCOC(F)(F)F	REAL250004709697	0	31	0.0	-12.15	280.14	-0.05	-12.20
CC1C(=O)N(C)S(=O)(=O)N1CCCCS(C)(=O)=O	REAL250004709698	0	36	0.0	-20.65	313.26	-1.37	-22.02
CC1C(=O)N(C)S(=O)(=O)N1CCN1CCOC1=O	REAL250004709699	0	33	0.0	-16.16	283.50	-0.29	-16.45
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCC(C)(C)O1	REAL250004709700	0	41	0.0	-12.12	317.93	2.55	-9.57
CC1C(=O)N(C)S(=O)(=O)N1CCN1C=NN=N1	REAL250004709701	0	29	0.0	-20.75	261.19	-0.16	-20.91
COC1=NSC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709702	0	31	0.0	-15.54	283.42	-0.63	-16.17
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCC1(F)F	REAL250004709703	0	37	0.0	-9.52	301.40	2.97	-6.55
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)O1	REAL250004709704	0	29	0.0	-18.28	272.51	1.36	-16.92
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(Cl)N=CS1	REAL250004709705	0	27	0.0	-10.78	270.85	0.27	-10.51
CC1=CON=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709706	0	30	0.0	-15.87	266.47	0.64	-15.23
CC1C(=O)N(C)S(=O)(=O)N1CCC(O)C1=CC=CC=C1	REAL250004709707	0	38	0.0	-12.43	317.42	0.96	-11.47
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC2=C(CCCC2)O1	REAL250004709708	0	37	0.0	-13.38	305.95	0.54	-12.84
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2CCCC2O1	REAL250004709709	0	39	0.0	-10.63	308.76	1.89	-8.74
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CCC2)CO1	REAL250004709710	0	39	0.0	-9.83	312.76	1.84	-7.99
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2C(C1)C2(F)F	REAL250004709711	0	35	0.0	-11.58	294.74	3.05	-8.53
CC1C(=O)N(C)S(=O)(=O)N1COC(=O)C1CC1	REAL250004709712	0	31	0.0	-14.97	269.86	1.50	-13.47
CC1C(=O)N(C)S(=O)(=O)N1CCCC(C)(F)F	REAL250004709713	0	33	0.0	-13.67	282.24	1.99	-11.68
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004709714	0	39	0.0	-13.16	314.56	2.70	-10.46
CC1C(=O)N(C)S(=O)(=O)N1CC1CC12CCOC2	REAL250004709715	0	36	0.0	-11.88	295.85	0.97	-10.91
CC1C(=O)N(C)S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004709716	0	38	0.0	-9.96	313.77	4.12	-5.84
CC1C(=O)N(C)S(=O)(=O)N1CCSC(F)(F)F	REAL250004709717	0	28	0.0	-10.90	271.09	1.34	-9.56
CC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709718	0	30	0.0	-12.65	271.03	0.31	-12.34
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CC=NS1	REAL250004709719	0	30	0.0	-14.26	276.88	1.26	-13.00
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C#N)CC1	REAL250004709720	0	38	0.0	-16.87	308.33	3.07	-13.80
CC1C(=O)N(C)S(=O)(=O)N1CCCC(C)(F)F	REAL250004709721	0	33	0.0	-13.67	282.24	1.99	-11.68
CC(=O)NCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709722	0	40	0.0	-17.05	331.62	0.22	-16.83
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=NS1	REAL250004709723	0	29	0.0	-15.69	277.48	0.47	-15.22
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1(Cl)CC1	REAL250004709724	0	30	0.0	-11.57	276.32	1.69	-9.88
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=NC=CN1C	REAL250004709725	0	33	0.0	-14.77	291.23	1.28	-13.49
COC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1C	REAL250004709726	0	38	0.0	-11.79	303.56	2.80	-8.99
COCC(CN1C(C)C(=O)N(C)S1(=O)=O)C(C)C	REAL250004709727	0	40	0.0	-10.19	306.32	1.32	-8.87
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)N=N1	REAL250004709728	0	35	0.0	-16.02	287.79	1.13	-14.89
CCOCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709729	0	38	0.0	-14.42	318.93	0.63	-13.79
CCC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709730	0	33	0.0	-13.81	285.93	-1.01	-14.82
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC2(COC2)O1	REAL250004709731	0	37	0.0	-17.18	304.06	0.07	-17.11
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2COCC2O1	REAL250004709732	0	37	0.0	-15.25	301.24	-0.51	-15.76
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004709733	0	39	0.0	-13.16	314.56	2.70	-10.46
CC1=CC(C)=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709734	0	36	0.0	-14.74	308.71	2.13	-12.61
CC1C(=O)N(C)S(=O)(=O)N1CCCCC1(C#N)CCC1	REAL250004709735	0	41	0.0	-16.35	337.48	3.91	-12.44
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(F)=CC(C#N)=C1	REAL250004709736	0	32	0.0	-16.09	297.78	3.12	-12.97
CC(C)C1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709737	0	40	0.0	-10.19	314.38	4.65	-5.54
CC1C(=O)N(C)S(=O)(=O)N1CCOC1CCOC1	REAL250004709738	0	36	0.0	-13.54	295.04	-0.29	-13.83
CCC1=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=NO1	REAL250004709739	0	36	0.0	-13.38	304.60	2.15	-11.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC=N1	REAL250004709740	0	27	0.0	-14.26	255.26	-0.32	-14.58
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004709741	0	41	0.0	-9.86	319.58	4.08	-5.78
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC=C1	REAL250004709742	0	28	0.0	-11.22	253.84	1.41	-9.81
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCCO1	REAL250004709743	0	37	0.0	-19.45	308.75	1.97	-17.48
CC1C(=O)N(C)S(=O)(=O)N1CC1COC2=CC=CC=C21	REAL250004709744	0	36	0.0	-12.95	295.26	2.46	-10.49
CC1C(=O)N(C)S(=O)(=O)N1CCCOC1CCC1	REAL250004709745	0	38	0.0	-11.73	314.44	1.86	-9.87
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004709746	0	34	0.0	-12.42	295.05	3.39	-9.03
CC1C(=O)N(C)S(=O)(=O)N1CCCCCC1CC1	REAL250004709747	0	40	0.0	-10.13	324.83	4.21	-5.92
CC1=CON=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709748	0	30	0.0	-15.87	266.47	0.64	-15.23
CC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=N1	REAL250004709749	0	32	0.0	-15.30	282.04	0.67	-14.63
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1CF	REAL250004709750	0	34	0.0	-12.21	282.26	3.55	-8.66
CC1C(=O)N(C)S(=O)(=O)N1CCOC(F)F	REAL250004709751	0	28	0.0	-12.50	249.36	-0.36	-12.86
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCC1(F)F	REAL250004709752	0	37	0.0	-9.52	301.40	2.97	-6.55
C#CCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709753	0	38	0.0	-11.53	319.90	3.94	-7.59
CC1=CN(C)N=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709754	0	34	0.0	-11.69	286.02	1.15	-10.54
CC(C)C1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709755	0	36	0.0	-12.84	306.62	0.16	-12.68
COCC(C)=CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709756	0	35	0.0	-12.20	292.92	0.81	-11.39
CC1C(=O)N(C)S(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004709757	0	34	0.0	-14.18	294.34	2.08	-12.10
CCOC(=O)[C@@H]1C[C@H]1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709758	0	37	0.0	-14.26	319.90	2.85	-11.41
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)C=C1	REAL250004709759	0	31	0.0	-16.37	268.10	0.14	-16.23
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC(N)=O	REAL250004709760	0	29	0.0	-28.62	258.12	-3.96	-32.58
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC=CCC1	REAL250004709761	0	38	0.0	-9.79	294.63	3.24	-6.55
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(F)(F)CO1	REAL250004709762	0	32	0.0	-15.05	277.88	0.92	-14.13
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1C	REAL250004709763	0	37	0.0	-11.36	309.81	3.92	-7.44
CCN1N=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709764	0	34	0.0	-13.91	281.91	1.01	-12.90
CCOC(=O)C=CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709765	0	34	0.0	-16.22	299.68	1.89	-14.33
CC(C)C1=NOC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709766	0	36	0.0	-12.82	300.37	1.98	-10.84
CCOC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CC=N1	REAL250004709767	0	37	0.0	-13.26	319.67	0.34	-12.92
CC1C(=O)N(C)S(=O)(=O)N1C[C@H]1C[C@@H](C)O[C@@H](C)C1	REAL250004709768	0	41	0.0	-11.32	316.72	2.24	-9.08
CC1C(=O)N(C)S(=O)(=O)N1CCCC1CCCCC1	REAL250004709769	0	43	0.0	-9.91	333.96	4.39	-5.52
CC1C(=O)N(C)S(=O)(=O)N1CCOCC(F)F	REAL250004709770	0	31	0.0	-17.65	272.65	0.56	-17.09
CC1C(=O)N(C)S(=O)(=O)N1CC1OCC2CCOC21	REAL250004709771	0	37	0.0	-9.74	297.03	-0.49	-10.23
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CSC=C1	REAL250004709772	0	30	0.0	-17.06	282.66	1.69	-15.37
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(F)C1	REAL250004709773	0	34	0.0	-12.22	279.05	2.27	-9.95
CC1C(=O)N(C)S(=O)(=O)N1C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004709774	0	38	0.0	-12.29	319.34	4.79	-7.50
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(C2CCC2)OC=N1	REAL250004709775	0	37	0.0	-11.16	309.96	0.67	-10.49
CCC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709776	0	33	0.0	-12.92	285.50	1.45	-11.47
CC1=NC(=O)C=C(CN2C(C)C(=O)N(C)S2(=O)=O)N1	REAL250004709777	0	33	0.0	-23.77	285.35	-1.26	-25.03
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)C=N1	REAL250004709778	0	31	0.0	-18.58	280.15	0.97	-17.61
CC1C(=O)N(C)S(=O)(=O)N1CC#CC1=CC=CS1	REAL250004709779	0	30	0.0	-13.51	287.03	3.19	-10.32
CC1C(=O)N(C)S(=O)(=O)N1C[C@H]1COCCO1	REAL250004709780	0	33	0.0	-13.26	273.21	-0.37	-13.63
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CN2C=CN=C12	REAL250004709781	0	34	0.0	-20.73	288.90	3.21	-17.52
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC2=NC=NN21	REAL250004709782	0	33	0.0	-24.00	283.83	2.93	-21.07
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(F)CC1	REAL250004709784	0	37	0.0	-9.83	292.95	2.83	-7.00
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004709785	0	30	0.0	-17.65	282.47	1.28	-16.37
CC1C(=O)N(C)S(=O)(=O)N1C[C@@H]1C[C@H]2COC[C@H]2O1	REAL250004709786	0	37	0.0	-14.64	295.75	-0.30	-14.94
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004709787	0	30	0.0	-19.14	272.02	0.80	-18.34
CC(CN1C(C)C(=O)N(C)S1(=O)=O)CC(F)(F)F	REAL250004709788	0	33	0.0	-12.63	275.06	2.17	-10.46
CC1C(=O)N(C)S(=O)(=O)N1CC1CCOC(C)(C)C1	REAL250004709789	0	41	0.0	-11.57	309.10	1.86	-9.71
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(C)CC(C)C1	REAL250004709790	0	43	0.0	-9.82	330.32	4.01	-5.81
CC1C(=O)N(C)S(=O)(=O)N1CC#CC1CCCCC1	REAL250004709791	0	39	0.0	-10.98	320.77	4.36	-6.62
CC(=O)OCC#CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709792	0	32	0.0	-15.50	293.87	2.04	-13.46
CC1=CC=CC=C1CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709793	0	37	0.0	-10.97	307.03	3.92	-7.05
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(F)(F)CO1	REAL250004709794	0	35	0.0	-15.74	296.18	1.48	-14.26
CC1C(=O)N(C)S(=O)(=O)N1C[C@@H]1CCC[C@H]1C	REAL250004709795	0	37	0.0	-9.53	291.45	3.05	-6.48
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC2=NC=NN2C=C1	REAL250004709796	0	33	0.0	-17.63	286.27	2.85	-14.78
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=CS1	REAL250004709797	0	30	0.0	-14.31	277.07	0.39	-13.92
CC(=O)CCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709798	0	35	0.0	-13.89	294.32	1.77	-12.12
CC1C(=O)N(C)S(=O)(=O)N1CCCCC1CC1	REAL250004709799	0	37	0.0	-10.06	303.34	3.43	-6.63
C#CCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709800	0	30	0.0	-16.82	271.75	-1.33	-18.15
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(F)C1	REAL250004709801	0	31	0.0	-10.78	265.05	1.81	-8.97
CC(=O)CCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709802	0	36	0.0	-14.30	308.04	1.09	-13.21
C#CCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709803	0	30	0.0	-16.82	271.75	-1.33	-18.15
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(CCF)C=C1	REAL250004709804	0	34	0.0	-16.31	296.22	1.14	-15.17
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CC=CC=C1CO	REAL250004709805	0	38	0.0	-13.35	317.05	0.74	-12.61
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(C#N)SC=C1	REAL250004709806	0	29	0.0	-17.93	274.58	2.18	-15.75
CCC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709807	0	33	0.0	-12.92	285.50	1.45	-11.47
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCNC1=O	REAL250004709808	0	38	0.0	-19.10	292.65	-0.96	-20.06
COC1=CC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=N1	REAL250004709809	0	37	0.0	-14.98	303.00	0.01	-14.97
CCCC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709810	0	39	0.0	-14.76	329.38	3.05	-11.71
CC1C(=O)N(C)S(=O)(=O)N1CC1OCCC1(C)C	REAL250004709811	0	38	0.0	-12.32	295.60	1.30	-11.02
CC(CC(F)F)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709812	0	33	0.0	-11.33	279.20	2.13	-9.20
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(F)=C1	REAL250004709813	0	34	0.0	-14.12	293.82	3.51	-10.61
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCC(F)C1	REAL250004709814	0	37	0.0	-12.75	289.62	3.20	-9.55
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709815	0	29	0.0	-13.37	262.21	-1.78	-15.15
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=C(N)O1	REAL250004709816	0	28	0.0	-15.45	252.43	-6.67	-22.12
CC1C(=O)N(C)S(=O)(=O)N1CCC1COC(C)(C)O1	REAL250004709817	0	39	0.0	-10.58	318.99	0.69	-9.89
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC2=NC=CN21	REAL250004709818	0	34	0.0	-20.31	285.11	2.80	-17.51
CC1C(=O)N(C)S(=O)(=O)N1CCOC1(C#N)CCC1	REAL250004709819	0	36	0.0	-14.19	308.57	1.83	-12.36
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CC=C1F	REAL250004709820	0	30	0.0	-11.93	270.96	0.88	-11.05
CC1=CC(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709821	0	32	0.0	-14.02	290.88	0.96	-13.06
CC1=C(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)OC=N1	REAL250004709822	0	32	0.0	-16.75	286.48	-1.80	-18.55
CC1=NOC=C1C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709823	0	32	0.0	-21.55	288.16	0.91	-20.64
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(=O)NC1	REAL250004709824	0	35	0.0	-17.18	289.23	-0.90	-18.08
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCC(=O)O1	REAL250004709825	0	37	0.0	-17.56	305.80	2.33	-15.23
CC1C(=O)N(C)S(=O)(=O)N1C[C@H]1OCC[C@H]1C	REAL250004709826	0	35	0.0	-12.45	279.49	0.89	-11.56
CCCN1C=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709827	0	37	0.0	-15.89	311.13	1.77	-14.12
CC1C(=O)N(C)S(=O)(=O)N1CCOC(C#N)C1CC1	REAL250004709828	0	36	0.0	-18.10	315.99	2.28	-15.82
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004709829	0	38	0.0	-11.72	319.93	4.79	-6.93
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004709830	0	38	0.0	-11.72	319.93	4.79	-6.93
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=C(C2CC2)N=C1	REAL250004709831	0	36	0.0	-15.67	312.68	2.36	-13.31
COCC1=NOC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709832	0	34	0.0	-13.33	292.31	-0.26	-13.59
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(C(F)F)OC=N1	REAL250004709833	0	30	0.0	-11.44	270.55	-1.17	-12.61
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=CN=C1	REAL250004709834	0	32	0.0	-17.01	285.88	0.92	-16.09
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CSN=C1	REAL250004709835	0	29	0.0	-17.17	276.66	0.38	-16.79
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCCO1	REAL250004709836	0	38	0.0	-12.38	292.95	2.23	-10.15
C=C(Cl)CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709837	0	31	0.0	-10.85	279.45	2.17	-8.68
COCC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709838	0	33	0.0	-15.73	296.36	-5.31	-21.04
CC1=C(CN2C(C)C(=O)N(C)S2(=O)=O)N(C)N=C1	REAL250004709839	0	34	0.0	-14.30	287.21	0.83	-13.47
C[C@@H]1[C@@H](CN2C(C)C(=O)N(C)S2(=O)=O)C1(F)F	REAL250004709840	0	31	0.0	-14.76	273.73	1.99	-12.77
CC1C(=O)N(C)S(=O)(=O)N1CCC1CC2CCC1C2	REAL250004709841	0	41	0.0	-9.69	316.13	3.98	-5.71
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004709842	0	34	0.0	-21.53	297.16	0.71	-20.82
CC1=CC=C(F)C(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709843	0	34	0.0	-13.76	287.34	3.36	-10.40
CC1C(=O)N(C)S(=O)(=O)N1CC=CBr	REAL250004709844	0	25	0.0	-11.24	243.34	0.86	-10.38
CC1C(=O)N(C)S(=O)(=O)N1CC1=COC(C(F)F)=N1	REAL250004709845	0	30	0.0	-18.72	281.06	-1.68	-20.40
CC1C(=O)N(C)S(=O)(=O)N1CC1CC1(F)F	REAL250004709846	0	28	0.0	-10.90	253.88	1.37	-9.53
CC1C(=O)N(C)S(=O)(=O)N1CC1C=CCCC1	REAL250004709847	0	35	0.0	-9.58	283.50	2.96	-6.62
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CC2(F)F)C1	REAL250004709848	0	35	0.0	-13.47	304.16	3.30	-10.17
CC1C(=O)N(C)S(=O)(=O)N1CC=C1CCOCC1	REAL250004709849	0	36	0.0	-11.02	294.45	1.13	-9.89
CC1=NN(C)C(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709850	0	34	0.0	-14.53	281.98	0.72	-13.81
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CC=C1F	REAL250004709851	0	34	0.0	-13.02	297.40	3.39	-9.63
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSN=C1	REAL250004709852	0	27	0.0	-14.69	254.95	0.31	-14.38
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2=CC=CC=C2O1	REAL250004709853	0	36	0.0	-16.11	303.90	3.10	-13.01
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004709854	0	38	0.0	-10.03	304.33	3.47	-6.56
CC1C(=O)N(C)S(=O)(=O)N1CC1=CON=C1C1CCC1	REAL250004709855	0	37	0.0	-14.96	308.72	2.89	-12.07
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC(C)(C)C	REAL250004709856	0	40	0.0	-16.44	323.37	0.40	-16.04
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004709857	0	35	0.0	-10.29	290.94	3.12	-7.17
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCOCC1	REAL250004709858	0	36	0.0	-17.85	294.91	-1.13	-18.98
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCCC1	REAL250004709859	0	40	0.0	-9.84	312.40	3.61	-6.23
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCOCC1	REAL250004709860	0	38	0.0	-12.10	303.53	1.23	-10.87
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=CN1C	REAL250004709861	0	30	0.0	-22.96	263.22	1.67	-21.29
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC(Cl)=C1	REAL250004709862	0	28	0.0	-11.04	270.76	1.96	-9.08
COC1=CC=C(C)N=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709863	0	37	0.0	-11.42	315.55	0.85	-10.57
COC1(OC)CC(CN2C(C)C(=O)N(C)S2(=O)=O)C1	REAL250004709864	0	39	0.0	-12.18	320.28	0.63	-11.55
C=CCC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709865	0	38	0.0	-10.59	308.24	4.68	-5.91
C=CCC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709866	0	38	0.0	-11.27	326.42	4.68	-6.59
CCN(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709867	0	34	0.0	-16.91	284.07	0.26	-16.65
CCN(CC)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709868	0	37	0.0	-16.35	304.04	1.17	-15.18
CC1C(=O)N(C)S(=O)(=O)N1CCCC1CCCC1	REAL250004709869	0	40	0.0	-9.98	313.83	3.69	-6.29
CC1C(=O)N(C)S(=O)(=O)N1CC1C=CCCCC1	REAL250004709870	0	38	0.0	-9.62	287.12	2.89	-6.73
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCC(C)(C)C1	REAL250004709871	0	43	0.0	-9.48	324.96	4.07	-5.41
CCC1=CSC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709872	0	33	0.0	-10.20	298.72	1.15	-9.05
COC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1C	REAL250004709873	0	37	0.0	-15.55	317.91	0.11	-15.44
CC1C(=O)N(C)S(=O)(=O)N1CCC1COCCO1	REAL250004709874	0	36	0.0	-12.83	294.12	-0.43	-13.26
CC1C(=O)N(C)S(=O)(=O)N1CCCC1(C)CC1	REAL250004709875	0	37	0.0	-9.94	301.62	3.14	-6.80
COCC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709876	0	34	0.0	-12.07	297.07	-0.01	-12.08
CC1C(=O)N(C)S(=O)(=O)N1CCC1CC1(C)C	REAL250004709877	0	37	0.0	-9.72	299.87	3.01	-6.71
CCC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709878	0	33	0.0	-10.93	284.90	1.71	-9.22
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(CO)CO1	REAL250004709879	0	36	0.0	-15.97	293.80	-2.27	-18.24
CCC1CCC(CN2C(C)C(=O)N(C)S2(=O)=O)CC1	REAL250004709880	0	43	0.0	-9.41	322.75	4.18	-5.23
CCC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709881	0	32	0.0	-14.68	284.22	-3.61	-18.29
CC1=C(CN2C(C)C(=O)N(C)S2(=O)=O)N(C)N=C1	REAL250004709882	0	34	0.0	-14.30	287.21	0.83	-13.47
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004709883	0	35	0.0	-12.96	297.66	3.21	-9.75
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004709884	0	34	0.0	-17.40	291.41	2.08	-15.32
CC1CCC(CN2C(C)C(=O)N(C)S2(=O)=O)C1	REAL250004709885	0	37	0.0	-9.78	289.76	3.15	-6.63
CCOC(=O)OCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709886	0	34	0.0	-15.91	293.69	1.58	-14.33
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=C(N(C)C)O1	REAL250004709887	0	34	0.0	-15.65	295.02	-3.18	-18.83
CC1=CN(C)C(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709888	0	34	0.0	-11.63	284.69	1.91	-9.72
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004709889	0	30	0.0	-14.89	271.99	0.85	-14.04
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)S1	REAL250004709890	0	33	0.0	-9.79	291.30	1.22	-8.57
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCC(C)CC1	REAL250004709891	0	43	0.0	-9.75	326.19	4.01	-5.74
CC(CCN1C(C)C(=O)N(C)S1(=O)=O)C(F)F	REAL250004709892	0	33	0.0	-13.39	278.60	1.81	-11.58
COCCOCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709893	0	38	0.0	-14.24	317.27	-0.40	-14.64
CC(C)C1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709894	0	35	0.0	-14.34	300.93	-0.17	-14.51
COC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=N1	REAL250004709895	0	37	0.0	-13.92	302.91	0.09	-13.83
CCCCC(O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709896	0	37	0.0	-11.98	305.13	0.09	-11.89
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)CC(F)(F)F	REAL250004709897	0	29	0.0	-21.13	266.89	0.94	-20.19
CC1CCOC1CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709898	0	38	0.0	-11.67	299.64	1.04	-10.63
CC(C)CCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709899	0	40	0.0	-12.38	324.01	2.45	-9.93
CCCC(CCC)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709900	0	42	0.0	-9.27	319.94	4.06	-5.21
CCC(C)CC(C)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709901	0	42	0.0	-9.31	323.80	3.82	-5.49
CCCCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709902	0	35	0.0	-15.86	292.91	2.08	-13.78
CC1=CC=C(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709903	0	33	0.0	-14.84	295.82	1.69	-13.15
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCO1	REAL250004709904	0	34	0.0	-19.04	290.86	1.15	-17.89
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(CC#N)=N1	REAL250004709905	0	34	0.0	-21.01	307.51	1.96	-19.05
CCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709906	0	34	0.0	-12.42	284.95	1.16	-11.26
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NC=N1	REAL250004709907	0	29	0.0	-16.79	254.20	0.39	-16.40
CC1C(=O)N(C)S(=O)(=O)N1CCC=CBr	REAL250004709908	0	28	0.0	-10.58	262.41	1.57	-9.01
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(C(C)(C)C)C1	REAL250004709909	0	43	0.0	-9.80	332.32	4.00	-5.80
CC1C(=O)N(C)S(=O)(=O)N1CCC1COC(C)(C)C1	REAL250004709910	0	41	0.0	-12.31	325.37	1.85	-10.46
COC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=N1	REAL250004709911	0	34	0.0	-15.66	297.55	-0.64	-16.30
COC1=CC=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709912	0	34	0.0	-13.07	293.99	0.24	-12.83
CC1=CN=C(F)C(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709913	0	33	0.0	-18.45	282.45	1.46	-16.99
CC1=CC(F)=NC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709914	0	33	0.0	-16.53	277.24	1.48	-15.05
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(CO)CO1	REAL250004709915	0	39	0.0	-14.84	311.36	-1.39	-16.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CS1	REAL250004709916	0	27	0.0	-10.26	251.55	0.12	-10.14
CC1C(=O)N(C)S(=O)(=O)N1CC1COCC(C)(C)O1	REAL250004709917	0	39	0.0	-11.25	312.78	0.27	-10.98
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)O1	REAL250004709918	0	33	0.0	-16.59	285.15	-1.34	-17.93
CCC1=NSC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709919	0	32	0.0	-12.77	289.98	0.85	-11.92
CC1=NSC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709920	0	29	0.0	-12.78	272.15	-0.03	-12.81
CC1C(=O)N(C)S(=O)(=O)N1CC1(C2CCCO2)CC1	REAL250004709921	0	39	0.0	-9.27	301.04	2.14	-7.13
CCCC(O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709922	0	34	0.0	-11.89	283.63	-0.69	-12.58
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCOC1	REAL250004709923	0	38	0.0	-11.17	300.08	1.11	-10.06
CC1CCC(CCN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709924	0	38	0.0	-9.23	309.90	1.52	-7.71
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CN(C)N=N1	REAL250004709925	0	33	0.0	-18.79	288.86	-0.08	-18.87
CC1C(=O)N(C)S(=O)(=O)N1CC1=NOC(C)(C)C1	REAL250004709926	0	35	0.0	-17.99	296.65	0.86	-17.13
C=C(Br)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709927	0	28	0.0	-11.65	262.52	1.49	-10.16
CC1=NC=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709928	0	32	0.0	-12.44	269.39	-0.09	-12.53
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC=CCCC1	REAL250004709929	0	41	0.0	-9.91	307.42	4.10	-5.81
CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709930	0	32	0.0	-8.08	285.45	5.41	-2.67
N#CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709931	0	30	0.0	-13.70	284.74	5.16	-8.54
C=CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709932	0	33	0.0	-8.00	298.19	5.97	-2.03
CN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709933	0	29	0.0	-8.39	263.69	4.54	-3.85
CN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709934	0	29	0.0	-8.39	263.69	4.54	-3.85
CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709935	0	32	0.0	-8.08	285.45	5.41	-2.67
N#CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709936	0	30	0.0	-13.70	284.74	5.16	-8.54
C=CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709937	0	33	0.0	-8.00	298.19	5.97	-2.03
CNC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709938	0	30	0.0	-17.74	278.93	0.33	-17.41
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCCC#N)C2=O	REAL250004709939	0	33	0.0	-14.07	304.21	4.61	-9.46
C#CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709940	0	25	0.0	-10.85	246.15	3.08	-7.77
COCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709941	0	27	0.0	-9.77	248.42	0.24	-9.53
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCO)C2=O	REAL250004709942	0	30	0.0	-12.01	273.29	-0.02	-12.03
C=C(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709943	0	30	0.0	-8.57	274.30	3.79	-4.78
CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709944	0	33	0.0	-11.37	293.88	2.91	-8.46
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(N)=O)C2=O	REAL250004709945	0	27	0.0	-17.55	257.01	-1.15	-18.70
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC#N)C2=O	REAL250004709946	0	24	0.0	-14.29	239.73	2.31	-11.98
CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709947	0	29	0.0	-8.96	261.86	3.31	-5.65
COC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709948	0	29	0.0	-14.30	274.78	2.83	-11.47
C=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709949	0	27	0.0	-9.12	253.18	3.12	-6.00
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(C)C)C2=O	REAL250004709950	0	32	0.0	-8.68	276.53	3.84	-4.84
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCC#N)C2=O	REAL250004709951	0	30	0.0	-16.01	282.72	3.83	-12.18
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC#N)C2=O	REAL250004709952	0	27	0.0	-11.91	261.22	3.05	-8.86
C=C(Cl)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709953	0	27	0.0	-9.50	266.77	3.74	-5.76
CC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709954	0	28	0.0	-15.62	263.91	2.69	-12.93
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCO)C2=O	REAL250004709955	0	27	0.0	-12.23	249.77	-0.43	-12.66
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CC=NO1)C2=O	REAL250004709956	0	29	0.0	-13.20	275.24	3.15	-10.05
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)C)C2=O	REAL250004709957	0	35	0.0	-8.79	300.93	4.59	-4.20
CC(=O)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709958	0	31	0.0	-11.41	285.06	3.20	-8.21
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCO1)C2=O	REAL250004709959	0	34	0.0	-11.29	295.29	3.48	-7.81
CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709960	0	32	0.0	-8.99	283.36	4.09	-4.90
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC=CCl)C2=O	REAL250004709961	0	27	0.0	-9.57	270.06	3.73	-5.84
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NOC=C1)C2=O	REAL250004709962	0	29	0.0	-14.40	275.26	2.89	-11.51
COCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709963	0	30	0.0	-11.41	272.02	1.95	-9.46
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCO1)C2=O	REAL250004709964	0	34	0.0	-11.29	295.29	3.48	-7.81
C=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709965	0	27	0.0	-9.12	253.18	3.12	-6.00
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(N)=O)C2=O	REAL250004709966	0	30	0.0	-13.05	278.05	-0.65	-13.70
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCN(C)C)C2=O	REAL250004709967	1	34	0.0	-9.02	295.81	1.39	-7.63
COCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709968	0	30	0.0	-11.41	272.02	1.95	-9.46
CC(=O)CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709969	0	34	0.0	-15.73	306.56	4.01	-11.72
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)C)C2=O	REAL250004709970	0	35	0.0	-8.79	300.93	4.59	-4.20
CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709971	0	32	0.0	-8.99	283.36	4.09	-4.90
CCCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709972	0	38	0.0	-8.88	326.36	5.65	-3.23
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCC1)C2=O	REAL250004709973	0	36	0.0	-8.68	302.69	5.16	-3.52
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCOC1)C2=O	REAL250004709974	0	34	0.0	-10.51	290.74	2.92	-7.59
COCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709975	0	33	0.0	-10.86	295.54	2.38	-8.48
CCCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709976	0	38	0.0	-8.88	326.36	5.65	-3.23
CCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709977	0	35	0.0	-8.83	304.86	4.87	-3.96
CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709978	0	32	0.0	-8.99	283.36	4.09	-4.90
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(C)C)C2=O	REAL250004709979	0	32	0.0	-8.68	276.53	3.84	-4.84
CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709980	0	33	0.0	-11.37	293.88	2.91	-8.46
CC1=CC(F)=CC2=C1S(=O)(=O)N(C1C=CCCC1)C2=O	REAL250004709981	0	34	0.0	-9.11	290.85	4.96	-4.15
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(O)CO)C2=O	REAL250004709982	0	31	0.0	-13.86	281.49	-2.46	-16.32
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC#N)C2=O	REAL250004709983	0	24	0.0	-14.29	239.73	2.31	-11.98
CCC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709984	0	31	0.0	-15.80	284.33	3.52	-12.28
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCCO)C2=O	REAL250004709985	0	33	0.0	-10.61	294.79	0.75	-9.86
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CC=NO1)C2=O	REAL250004709986	0	29	0.0	-13.20	275.24	3.15	-10.05
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(=O)C1CC1)C2=O	REAL250004709987	0	32	0.0	-15.30	295.13	4.29	-11.01
C=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709988	0	27	0.0	-9.12	253.18	3.12	-6.00
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(F)F)C2=O	REAL250004709989	0	26	0.0	-13.40	249.34	2.91	-10.49
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(=O)C(C)C)C2=O	REAL250004709990	0	34	0.0	-15.16	305.18	4.14	-11.02
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCO)C2=O	REAL250004709991	0	30	0.0	-12.01	273.29	-0.02	-12.03
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1(C)COC1)C2=O	REAL250004709992	0	34	0.0	-9.88	290.63	2.89	-6.99
CCC(=O)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709993	0	34	0.0	-11.30	305.38	4.03	-7.27
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCOC1)C2=O	REAL250004709994	0	34	0.0	-10.51	290.74	2.92	-7.59
CC#CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709995	0	28	0.0	-11.46	267.97	4.04	-7.42
C=CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709996	0	33	0.0	-9.27	296.17	4.65	-4.62
CCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709997	0	35	0.0	-8.83	304.86	4.87	-3.96
C=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709998	0	30	0.0	-8.76	274.67	3.87	-4.89
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCO)C2=O	REAL250004709999	0	27	0.0	-12.23	249.77	-0.43	-12.66
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCC1)C2=O	REAL250004710000	0	36	0.0	-8.68	302.69	5.16	-3.52
COC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710001	0	29	0.0	-14.30	274.78	2.83	-11.47
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCC1)C2=O	REAL250004710002	0	33	0.0	-8.81	288.24	4.62	-4.19
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCF)C2=O	REAL250004710003	0	26	0.0	-8.92	246.96	2.69	-6.23
C=C(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710004	0	30	0.0	-8.57	274.30	3.79	-4.78
CCC(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710005	0	35	0.0	-8.59	294.49	4.48	-4.11
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCF)C2=O	REAL250004710006	0	29	0.0	-10.92	268.46	3.45	-7.47
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC1)C2=O	REAL250004710007	0	30	0.0	-9.21	272.04	4.12	-5.09
C#CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710008	0	28	0.0	-9.57	267.63	3.83	-5.74
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC=CC#N)C2=O	REAL250004710009	0	28	0.0	-13.66	274.34	3.72	-9.94
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC=CCl)C2=O	REAL250004710010	0	27	0.0	-9.57	270.06	3.73	-5.84
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1(C#N)CC1)C2=O	REAL250004710011	0	31	0.0	-15.10	285.36	4.80	-10.30
COCC#CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710012	0	32	0.0	-13.55	301.62	3.10	-10.45
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC1)C2=O	REAL250004710013	0	30	0.0	-9.21	272.04	4.12	-5.09
CC(=O)CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710014	0	34	0.0	-15.73	306.56	4.01	-11.72
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCC1)C2=O	REAL250004710015	0	36	0.0	-8.68	302.69	5.16	-3.52
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(F)F)C2=O	REAL250004710016	0	26	0.0	-13.40	249.34	2.91	-10.49
C=C(CC)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710017	0	33	0.0	-8.36	292.87	4.63	-3.73
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(C)(C)O)C2=O	REAL250004710018	0	33	0.0	-10.26	283.72	1.30	-8.96
CC#CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710019	0	31	0.0	-9.99	289.47	4.79	-5.20
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCOC1)C2=O	REAL250004710020	0	34	0.0	-10.51	290.74	2.92	-7.59
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCF)C2=O	REAL250004710021	0	26	0.0	-8.92	246.96	2.69	-6.23
CCC=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710022	0	36	0.0	-8.69	317.44	5.50	-3.19
COC(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710023	0	33	0.0	-9.76	291.21	3.22	-6.54
CCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710024	0	35	0.0	-8.83	304.86	4.87	-3.96
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCC#N)C2=O	REAL250004710025	0	30	0.0	-16.01	282.72	3.83	-12.18
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCC1)C2=O	REAL250004710026	0	36	0.0	-8.68	302.69	5.16	-3.52
COCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710027	0	33	0.0	-10.86	295.54	2.38	-8.48
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCC1)C2=O	REAL250004710028	0	36	0.0	-8.68	302.69	5.16	-3.52
COCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710029	0	30	0.0	-11.41	272.02	1.95	-9.46
C=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710030	0	30	0.0	-8.76	274.67	3.87	-4.89
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)(C)C)C2=O	REAL250004710031	0	38	0.0	-8.56	317.10	4.98	-3.58
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC1CC1)C2=O	REAL250004710032	0	33	0.0	-8.86	293.47	4.88	-3.98
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(=O)C(C)C)C2=O	REAL250004710033	0	34	0.0	-15.16	305.18	4.14	-11.02
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC1CC1)C2=O	REAL250004710034	0	33	0.0	-8.86	293.47	4.88	-3.98
C=C(C)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710035	0	33	0.0	-8.59	296.02	4.53	-4.06
CC1=CC(F)=CC2=C1S(=O)(=O)N(C1CCOC1)C2=O	REAL250004710036	0	31	0.0	-11.38	271.26	1.84	-9.54
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1(C)CCC1)C2=O	REAL250004710037	0	36	0.0	-8.33	295.98	5.08	-3.25
CC1=CC(F)=CC2=C1S(=O)(=O)N(CN1C=CC=N1)C2=O	REAL250004710038	0	30	0.0	-14.10	281.43	3.40	-10.70
CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710039	0	33	0.0	-11.37	293.88	2.91	-8.46
C#CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710040	0	28	0.0	-9.57	267.63	3.83	-5.74
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(C)O)C2=O	REAL250004710041	0	30	0.0	-10.69	270.88	0.34	-10.35
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CNN=C1)C2=O	REAL250004710042	0	30	0.0	-11.74	280.13	2.07	-9.67
COC(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710043	0	33	0.0	-9.76	291.21	3.22	-6.54
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCCF)C2=O	REAL250004710044	0	32	0.0	-9.85	289.96	4.23	-5.62
CC1=CC(F)=CC2=C1S(=O)(=O)N(C[C@H](O)CC#N)C2=O	REAL250004710045	0	31	0.0	-18.90	290.65	1.05	-17.85
CCOCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710046	0	30	0.0	-9.89	267.22	1.44	-8.45
C=C(C)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710047	0	33	0.0	-8.59	296.02	4.53	-4.06
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NNC=C1)C2=O	REAL250004710048	0	30	0.0	-14.27	280.18	1.97	-12.30
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NNN=C1)C2=O	REAL250004710049	0	29	0.0	-13.11	274.08	0.67	-12.44
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CNN=N1)C2=O	REAL250004710049	1	29	0.0	-17.33	274.19	0.74	-16.59
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)O)C2=O	REAL250004710050	0	33	0.0	-9.67	293.67	0.81	-8.86
C=CCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710051	0	36	0.0	-8.97	317.67	5.44	-3.53
CSCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710052	0	27	0.0	-9.01	260.50	2.92	-6.09
C#CCOCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710053	0	29	0.0	-12.09	273.00	1.97	-10.12
C=CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710054	0	34	0.0	-11.64	306.78	3.48	-8.16
COC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710055	0	29	0.0	-14.30	274.78	2.83	-11.47
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NNC=C1)C2=O	REAL250004710056	0	30	0.0	-14.27	280.18	1.97	-12.30
CC(C)=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710057	0	33	0.0	-9.11	292.41	4.56	-4.55
C#CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710058	0	31	0.0	-11.04	289.14	4.61	-6.43
CCCC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710059	0	34	0.0	-15.58	305.83	4.28	-11.30
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NOC=C1)C2=O	REAL250004710060	0	29	0.0	-14.40	275.26	2.89	-11.51
CC1=CC(F)=CC2=C1S(=O)(=O)N(COC1CCC1)C2=O	REAL250004710061	0	34	0.0	-9.47	298.91	2.64	-6.83
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCC(C)C)C2=O	REAL250004710062	0	38	0.0	-8.79	322.43	5.38	-3.41
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(C)O)C2=O	REAL250004710063	0	30	0.0	-10.69	270.88	0.34	-10.35
CCC(O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710064	0	33	0.0	-10.34	290.88	1.34	-9.00
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1(O)CCC1)C2=O	REAL250004710065	0	34	0.0	-9.39	290.15	2.70	-6.69
CC1=CC(F)=CC2=C1S(=O)(=O)N(C[C@H]1C[C@@H](O)C1)C2=O	REAL250004710066	0	34	0.0	-9.99	299.62	1.22	-8.77
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CCCC1)C2=O	REAL250004710067	0	34	0.0	-8.85	296.83	5.30	-3.55
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCC1)C2=O	REAL250004710068	0	33	0.0	-8.81	288.24	4.62	-4.19
C=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710069	0	30	0.0	-8.76	274.67	3.87	-4.89
C=C(Cl)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710070	0	27	0.0	-9.50	266.77	3.74	-5.76
CCC(CC)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710071	0	38	0.0	-8.27	305.40	4.98	-3.29
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)O)C2=O	REAL250004710072	0	33	0.0	-9.67	293.67	0.81	-8.86
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCC#N)C2=O	REAL250004710073	0	30	0.0	-16.01	282.72	3.83	-12.18
C#CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710074	0	32	0.0	-13.79	299.67	3.44	-10.35
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NNC=N1)C2=O	REAL250004710075	0	29	0.0	-15.80	274.89	2.67	-13.13
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NN=CN1)C2=O	REAL250004710075	1	29	0.0	-18.55	274.29	3.07	-15.48
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC=CC1)C2=O	REAL250004710076	0	34	0.0	-8.95	293.56	5.24	-3.71
CC(C)=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710077	0	36	0.0	-8.67	313.32	5.28	-3.39
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC1CCC1)C2=O	REAL250004710078	0	36	0.0	-8.72	310.05	5.39	-3.33
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1(C)COC1)C2=O	REAL250004710079	0	34	0.0	-9.88	290.63	2.89	-6.99
CCCOCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710080	0	33	0.0	-9.79	288.72	2.24	-7.55
CCCOCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710081	0	33	0.0	-9.79	288.72	2.24	-7.55
C=CCOCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710082	0	31	0.0	-10.01	280.12	2.01	-8.00
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCC1CC1)C2=O	REAL250004710083	0	36	0.0	-9.05	314.98	5.66	-3.39
C=CC=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710084	0	34	0.0	-8.91	309.92	5.30	-3.61
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NOCC1)C2=O	REAL250004710085	0	31	0.0	-17.02	285.02	2.39	-14.63
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCC1)C2=O	REAL250004710086	0	33	0.0	-8.81	288.24	4.62	-4.19
CC(C#N)=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710087	0	31	0.0	-12.89	292.29	4.27	-8.62
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCOC1CC1)C2=O	REAL250004710088	0	34	0.0	-12.02	304.25	3.69	-8.33
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710089	0	36	0.0	-8.89	314.81	5.57	-3.32
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)F)C2=O	REAL250004710090	0	32	0.0	-10.50	289.21	4.16	-6.34
CC(=O)OCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710091	0	29	0.0	-12.59	268.53	2.85	-9.74
CC(=O)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710092	0	31	0.0	-11.41	285.06	3.20	-8.21
CC1=CC(F)=CC2=C1S(=O)(=O)N(C1COC1)C2=O	REAL250004710093	0	28	0.0	-9.82	251.92	0.88	-8.94
CC1=CC(F)=CC2=C1S(=O)(=O)N(C1CCC1)C2=O	REAL250004710094	0	30	0.0	-9.03	261.19	3.76	-5.27
CC1=CC(F)=CC2=C1S(=O)(=O)N(C(F)CO)C2=O	REAL250004710095	0	27	0.0	-12.87	250.57	0.55	-12.32
C=C(C)CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710096	0	36	0.0	-9.37	317.78	5.32	-4.05
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCOC1CC1)C2=O	REAL250004710097	0	34	0.0	-12.02	304.25	3.69	-8.33
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NON=C1)C2=O	REAL250004710098	0	28	0.0	-16.55	271.92	1.59	-14.96
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC[N+](=O)[O-])C2=O	REAL250004710099	0	28	0.0	-10.46	269.47	2.95	-7.51
C=C(Cl)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710100	0	27	0.0	-9.50	266.77	3.74	-5.76
CCC(C)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710101	0	38	0.0	-8.65	319.16	5.25	-3.40
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC13CC3)C2=O	REAL250004710102	0	34	0.0	-9.00	304.53	5.61	-3.39
C=C(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710103	0	30	0.0	-8.57	274.30	3.79	-4.78
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC#CC1CC1)C2=O	REAL250004710104	0	32	0.0	-11.67	299.92	5.62	-6.05
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(O)CF)C2=O	REAL250004710105	0	30	0.0	-13.13	276.70	0.67	-12.46
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCO1)C2=O	REAL250004710106	0	34	0.0	-11.29	295.29	3.48	-7.81
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CNN=C1)C2=O	REAL250004710107	0	30	0.0	-11.74	280.13	2.07	-9.67
C=CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710108	0	34	0.0	-11.64	306.78	3.48	-8.16
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC1(C)CC1)C2=O	REAL250004710109	0	36	0.0	-8.69	309.82	5.22	-3.47
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1C=CCC1)C2=O	REAL250004710110	0	34	0.0	-9.44	292.50	5.01	-4.43
C=CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710111	0	33	0.0	-9.27	296.17	4.65	-4.62
CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710112	0	29	0.0	-8.96	261.86	3.31	-5.65
COCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710113	0	33	0.0	-10.86	295.54	2.38	-8.48
CC(=O)C(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710114	0	30	0.0	-12.11	287.43	2.57	-9.54
CCC=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710115	0	33	0.0	-9.12	295.94	4.75	-4.37
CC=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710116	0	33	0.0	-8.74	296.38	4.73	-4.01
CC=C(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710117	0	33	0.0	-8.76	293.07	4.55	-4.21
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC#CCO)C2=O	REAL250004710118	0	29	0.0	-14.73	279.37	0.70	-14.03
C=C(CO)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710119	0	31	0.0	-10.59	280.74	0.71	-9.88
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC1)C2=O	REAL250004710120	0	30	0.0	-9.21	272.04	4.12	-5.09
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC1)C2=O	REAL250004710121	0	30	0.0	-9.21	272.04	4.12	-5.09
C=C1CC(CN2C(=O)C3=CC(F)=CC(C)=C3S2(=O)=O)C1	REAL250004710122	0	34	0.0	-9.22	302.01	5.14	-4.08
CN1C(=O)C2=CC=C(Br)C=C2S1(=O)=O	REAL250004710123	0	20	0.0	-9.20	212.06	1.57	-7.63
CCN1C(=O)C2=CC=C(Br)C=C2S1(=O)=O	REAL250004710124	0	23	0.0	-8.93	234.44	2.48	-6.45
CN1C(=O)C2=CC=C(Br)C=C2S1(=O)=O	REAL250004710125	0	20	0.0	-9.20	212.06	1.57	-7.63
CN1C(=O)C2=CC=C(Br)C=C2S1(=O)=O	REAL250004710126	0	20	0.0	-9.20	212.06	1.57	-7.63
CCN1C(=O)C2=CC=C(Br)C=C2S1(=O)=O	REAL250004710127	0	23	0.0	-8.93	234.44	2.48	-6.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CN=N1	REAL250004710128	0	29	0.0	-17.44	269.32	1.61	-15.83
CC1=NN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710129	0	28	0.0	-16.43	271.54	-2.12	-18.55
CNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710130	0	27	0.0	-18.53	258.09	-0.31	-18.84
CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710131	0	30	0.0	-17.92	279.57	0.53	-17.39
C=CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710132	0	31	0.0	-17.61	292.38	1.09	-16.52
CC(C)OCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710133	0	33	0.0	-11.04	292.91	3.38	-7.66
N#CCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710134	0	30	0.0	-14.97	283.37	3.97	-11.00
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004710135	0	36	0.0	-9.42	297.11	5.07	-4.35
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCO	REAL250004710136	0	27	0.0	-12.77	252.44	-0.66	-13.43
C=C(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710137	0	27	0.0	-9.49	253.94	3.14	-6.35
CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710138	0	30	0.0	-11.13	272.63	2.64	-8.49
CCOC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710139	0	29	0.0	-14.93	275.79	3.11	-11.82
NC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710140	0	24	0.0	-18.34	236.15	-1.78	-20.12
COC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710141	0	26	0.0	-15.21	253.93	2.20	-13.01
CC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710142	0	29	0.0	-9.51	255.68	3.20	-6.31
N#CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710143	0	27	0.0	-16.90	261.87	3.19	-13.71
CN(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710144	0	30	0.0	-18.51	275.86	1.61	-16.90
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004710145	0	34	0.0	-11.81	292.82	3.27	-8.54
O=C(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)NC1CC1	REAL250004710146	0	31	0.0	-17.88	289.69	1.41	-16.47
N#CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710147	0	24	0.0	-13.03	240.37	2.41	-10.62
C=C(Cl)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710148	0	24	0.0	-11.63	247.45	2.98	-8.65
CC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710149	0	25	0.0	-16.61	243.17	2.06	-14.55
CC(C)(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710150	0	34	0.0	-15.45	300.54	3.87	-11.58
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=CN=C1	REAL250004710151	0	29	0.0	-11.93	274.26	3.15	-8.78
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710152	0	26	0.0	-14.28	254.40	2.51	-11.77
CC(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710153	0	32	0.0	-9.47	280.08	3.96	-5.51
CC(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710154	0	28	0.0	-12.44	264.22	2.56	-9.88
CC1=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NO1	REAL250004710155	0	29	0.0	-13.25	276.36	3.08	-10.17
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004710156	0	31	0.0	-11.83	274.27	2.96	-8.87
C#CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710157	0	29	0.0	-17.53	285.34	1.03	-16.50
COC(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710158	0	29	0.0	-11.89	274.97	2.68	-9.21
CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710159	0	29	0.0	-9.81	262.51	3.46	-6.35
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004710160	0	26	0.0	-9.93	259.15	3.05	-6.88
CC1=NOC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=C1	REAL250004710161	0	29	0.0	-13.29	276.35	3.12	-10.17
CC1=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NO1	REAL250004710162	0	28	0.0	-15.34	271.00	0.47	-14.87
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC=CCl	REAL250004710163	0	24	0.0	-10.94	249.21	3.09	-7.85
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004710164	0	26	0.0	-13.53	254.42	2.25	-11.28
COCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710165	0	27	0.0	-11.19	250.78	1.68	-9.51
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004710166	0	31	0.0	-11.83	274.27	2.96	-8.87
NC(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710167	0	27	0.0	-13.96	257.20	-1.28	-15.24
CC1=NOC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710168	0	28	0.0	-14.70	271.00	0.56	-14.14
O=C(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)N1CCC1	REAL250004710169	0	31	0.0	-19.61	287.30	2.15	-17.46
CN(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710170	1	31	0.0	-9.93	274.84	0.75	-9.18
COCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710171	0	27	0.0	-11.19	250.78	1.68	-9.51
CC(=O)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710172	0	31	0.0	-16.47	285.60	3.37	-13.10
CC(=O)CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710173	0	34	0.0	-13.61	307.22	4.15	-9.46
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004710174	0	29	0.0	-12.20	274.39	3.12	-9.08
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004710175	0	26	0.0	-13.24	264.05	1.94	-11.30
CC(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710176	0	32	0.0	-9.47	280.08	3.96	-5.51
CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710177	0	29	0.0	-9.81	262.51	3.46	-6.35
CCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710178	0	35	0.0	-9.69	305.51	5.02	-4.67
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004710179	0	29	0.0	-11.80	274.31	3.16	-8.64
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004710180	0	33	0.0	-9.50	281.83	4.52	-4.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004710181	0	31	0.0	-10.98	268.39	2.22	-8.76
COCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710182	0	30	0.0	-11.71	274.69	1.75	-9.96
CCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710183	0	35	0.0	-9.69	305.51	5.02	-4.67
CCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710184	0	32	0.0	-9.70	284.01	4.24	-5.46
CCCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710185	0	38	0.0	-9.71	327.01	5.80	-3.91
CCCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710186	0	38	0.0	-9.71	327.01	5.80	-3.91
CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710187	0	29	0.0	-9.81	262.51	3.46	-6.35
CN1C=CN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710188	0	30	0.0	-15.96	275.05	3.41	-12.55
CC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710189	0	29	0.0	-9.51	255.68	3.20	-6.31
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004710190	0	29	0.0	-12.20	274.39	3.12	-9.08
CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710191	0	30	0.0	-11.13	272.63	2.64	-8.49
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004710192	0	30	0.0	-12.29	281.92	2.91	-9.38
N#CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710193	0	28	0.0	-18.73	278.92	0.26	-18.47
CN1C=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C=N1	REAL250004710194	0	30	0.0	-13.28	282.24	2.74	-10.54
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCCO	REAL250004710195	0	33	0.0	-12.49	295.43	0.89	-11.60
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C1C=CCCC1	REAL250004710196	0	31	0.0	-9.87	269.99	4.32	-5.55
CN1N=NN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710197	0	28	0.0	-18.98	264.91	1.06	-17.92
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC(O)CO	REAL250004710198	0	28	0.0	-15.41	261.03	-2.94	-18.35
CCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710199	0	28	0.0	-16.48	263.48	2.88	-13.60
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004710200	0	29	0.0	-13.69	276.67	4.34	-9.35
C[Si](C)(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710201	0	32	0.0	-10.08	284.85	6.61	-3.47
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004710202	0	36	0.0	-9.42	297.11	5.07	-4.35
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCO	REAL250004710203	0	30	0.0	-11.52	273.93	0.11	-11.41
CC1=NON=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710204	0	28	0.0	-14.53	266.18	1.46	-13.07
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOCCO	REAL250004710205	0	31	0.0	-13.30	284.01	-0.45	-13.75
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710206	0	26	0.0	-14.28	254.40	2.51	-11.77
O=C(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C1CC1	REAL250004710207	0	29	0.0	-16.08	274.28	3.66	-12.42
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC(F)F	REAL250004710208	0	23	0.0	-14.16	228.50	2.27	-11.89
CC(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710209	0	31	0.0	-15.86	284.33	3.50	-12.36
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710210	0	34	0.0	-10.72	288.22	2.67	-8.05
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCO	REAL250004710211	0	27	0.0	-12.77	252.44	-0.66	-13.43
COCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710212	0	33	0.0	-10.80	296.19	2.53	-8.27
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004710213	0	34	0.0	-11.81	292.82	3.27	-8.54
CSCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710214	0	30	0.0	-11.79	285.75	3.91	-7.88
CC1=CN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710215	0	29	0.0	-14.65	276.84	0.49	-14.16
CN1N=CN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710216	0	29	0.0	-16.11	273.12	3.21	-12.90
CC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)COC1	REAL250004710217	0	31	0.0	-10.71	269.76	2.27	-8.44
CCSCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710218	0	30	0.0	-9.84	285.72	4.00	-5.84
CCC(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710219	0	31	0.0	-12.27	284.53	3.39	-8.88
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004710220	0	31	0.0	-10.98	268.39	2.22	-8.76
CC#CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710221	0	25	0.0	-12.37	247.13	3.40	-8.97
C=CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710222	0	30	0.0	-10.09	275.32	4.02	-6.07
CCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710223	0	32	0.0	-9.70	284.01	4.24	-5.46
C=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710224	0	27	0.0	-9.96	253.82	3.24	-6.72
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710225	0	34	0.0	-10.72	288.22	2.67	-8.05
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004710226	0	33	0.0	-9.50	281.83	4.52	-4.98
CC(C)(C#N)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710227	0	33	0.0	-14.58	295.53	3.95	-10.63
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1OCCO1	REAL250004710228	0	29	0.0	-12.95	262.19	1.80	-11.15
COC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710229	0	26	0.0	-15.21	253.93	2.20	-13.01
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCCO	REAL250004710230	0	33	0.0	-12.49	295.43	0.89	-11.60
CCOC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710231	0	29	0.0	-14.93	275.79	3.11	-11.82
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004710232	0	30	0.0	-9.60	267.57	3.99	-5.61
CCC(C)(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710233	0	38	0.0	-9.29	310.47	4.84	-4.45
CCOCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710234	0	33	0.0	-11.72	296.54	2.71	-9.01
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCCC1	REAL250004710235	0	36	0.0	-9.59	305.78	5.30	-4.29
CN1C=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C=N1	REAL250004710236	0	30	0.0	-13.28	282.24	2.74	-10.54
CN1C=NC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710237	0	30	0.0	-14.22	273.96	4.22	-10.00
CC(C)(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710238	0	33	0.0	-10.65	289.39	0.67	-9.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004710239	0	30	0.0	-12.29	281.92	2.91	-9.38
CC(C)OCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710240	0	33	0.0	-11.04	292.91	3.38	-7.66
C=C(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710241	0	27	0.0	-9.49	253.94	3.14	-6.35
CCC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710242	0	32	0.0	-9.40	273.64	3.85	-5.55
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCOC1	REAL250004710243	0	34	0.0	-11.42	288.46	2.72	-8.70
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCF	REAL250004710244	0	26	0.0	-11.78	247.60	2.81	-8.97
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC1	REAL250004710245	0	27	0.0	-9.95	251.19	3.48	-6.47
C#CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710246	0	25	0.0	-10.45	246.80	3.20	-7.25
N#CC=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710247	0	25	0.0	-15.39	253.48	3.08	-12.31
CSCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710248	0	30	0.0	-11.79	285.75	3.91	-7.88
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC=CCl	REAL250004710249	0	24	0.0	-10.94	249.21	3.09	-7.85
N#CC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710250	0	28	0.0	-15.55	264.52	4.16	-11.39
CN1N=CC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710251	0	30	0.0	-12.98	274.11	2.65	-10.33
COCC#CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710252	0	29	0.0	-14.37	280.77	2.46	-11.91
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004710254	0	26	0.0	-12.79	264.22	2.08	-10.71
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC1	REAL250004710255	0	27	0.0	-9.95	251.19	3.48	-6.47
CCCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710256	0	38	0.0	-9.71	327.01	5.80	-3.91
CN1C=NN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710257	0	29	0.0	-17.03	268.13	3.99	-13.04
CC(=O)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710258	0	31	0.0	-16.47	285.60	3.37	-13.10
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=CN=C1	REAL250004710259	0	30	0.0	-13.50	281.40	4.51	-8.99
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004710260	0	33	0.0	-9.50	281.83	4.52	-4.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC(F)F	REAL250004710261	0	23	0.0	-14.16	228.50	2.27	-11.89
C=C(CC)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710262	0	30	0.0	-9.39	272.53	3.89	-5.50
CN1C=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)N=N1	REAL250004710263	0	29	0.0	-16.86	276.24	1.44	-15.42
C=CCCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710264	0	32	0.0	-16.36	297.79	4.21	-12.15
CC(C)(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710265	0	30	0.0	-9.75	258.55	1.22	-8.53
C=CCCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710266	0	32	0.0	-16.36	297.79	4.21	-12.15
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710267	0	34	0.0	-10.72	288.22	2.67	-8.05
CC#CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710268	0	28	0.0	-10.99	268.62	4.15	-6.84
CC(C)(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710269	0	33	0.0	-10.65	289.39	0.67	-9.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004710270	0	31	0.0	-10.98	268.39	2.22	-8.76
CCC=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710271	0	33	0.0	-9.84	296.59	4.86	-4.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOCC1CC1	REAL250004710272	0	34	0.0	-11.20	304.25	4.23	-6.97
CCC(=O)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710273	0	34	0.0	-16.59	306.03	4.19	-12.40
COC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710274	0	30	0.0	-10.37	271.01	2.39	-7.98
CC1=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C=NO1	REAL250004710275	0	29	0.0	-14.96	275.12	3.33	-11.63
CC(C)(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710276	0	33	0.0	-10.65	289.39	0.67	-9.98
CCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710277	0	32	0.0	-9.70	284.01	4.24	-5.46
CC(O)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710278	0	33	0.0	-12.47	294.36	0.95	-11.52
N#CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710279	0	27	0.0	-16.90	261.87	3.19	-13.71
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004710280	0	33	0.0	-9.50	281.83	4.52	-4.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004710281	0	34	0.0	-11.48	297.44	3.00	-8.48
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004710282	0	34	0.0	-11.48	297.44	3.00	-8.48
CC(C)(C)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710283	0	38	0.0	-9.60	317.74	5.14	-4.46
COC(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)OC	REAL250004710284	0	31	0.0	-13.36	273.50	1.86	-11.50
COCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710285	0	30	0.0	-11.71	274.69	1.75	-9.96
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004710286	0	33	0.0	-9.50	281.83	4.52	-4.98
COCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710287	0	27	0.0	-11.19	250.78	1.68	-9.51
C=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710288	0	27	0.0	-9.96	253.82	3.24	-6.72
CC(C)(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710289	0	35	0.0	-9.36	296.25	4.34	-5.02
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004710290	0	30	0.0	-9.89	272.62	4.24	-5.65
CN1N=CC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710291	0	30	0.0	-12.98	274.11	2.65	-10.33
CC(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710292	0	31	0.0	-15.86	284.33	3.50	-12.36
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004710293	0	30	0.0	-9.89	272.62	4.24	-5.65
C=C(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710294	0	30	0.0	-9.66	275.44	3.90	-5.76
CC(C)(C)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710295	0	38	0.0	-9.60	317.74	5.14	-4.46
CC(C#N)OCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710296	0	31	0.0	-15.67	292.23	3.09	-12.58
O=C(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C(F)F	REAL250004710297	0	25	0.0	-15.80	255.21	2.30	-13.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C1CCOC1	REAL250004710298	0	28	0.0	-12.26	250.40	1.20	-11.06
CN1C=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710299	0	30	0.0	-15.96	282.30	2.65	-13.31
CC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CCC1	REAL250004710300	0	33	0.0	-9.03	275.19	4.44	-4.59
C=CCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710301	0	36	0.0	-9.99	318.32	5.58	-4.41
O=C(CC1CC1)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710302	0	32	0.0	-16.67	294.43	4.42	-12.25
CC(C)CC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710303	0	38	0.0	-9.20	312.99	5.51	-3.69
O=C(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C1CCC1	REAL250004710304	0	32	0.0	-15.95	290.30	4.17	-11.78
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004710305	0	27	0.0	-15.12	260.58	2.77	-12.35
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004710306	0	26	0.0	-9.93	259.15	3.05	-6.88
CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710307	0	30	0.0	-11.13	272.63	2.64	-8.49
CC1CCC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710308	0	34	0.0	-12.63	295.59	3.27	-9.36
C#CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710309	0	25	0.0	-10.45	246.80	3.20	-7.25
COCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710310	0	29	0.0	-19.64	276.20	2.24	-17.40
CC(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710311	0	27	0.0	-11.94	249.60	0.11	-11.83
CC1=NOC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710312	0	28	0.0	-14.70	271.00	0.56	-14.14
CC1=NN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710313	0	28	0.0	-16.43	271.54	-2.12	-18.55
CC1(C(=O)CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710314	0	32	0.0	-15.49	291.99	4.02	-11.47
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004710315	0	27	0.0	-12.42	259.28	1.43	-10.99
CN1N=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710316	0	28	0.0	-15.93	271.04	0.71	-15.22
COC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710317	0	30	0.0	-10.37	271.01	2.39	-7.98
CC(C)(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710318	0	34	0.0	-15.45	300.54	3.87	-11.58
COCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710319	0	33	0.0	-10.80	296.19	2.53	-8.27
CC(C)(C#N)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710320	0	33	0.0	-14.58	295.53	3.95	-10.63
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCF	REAL250004710321	0	29	0.0	-10.68	269.10	3.59	-7.09
N#CC[C@@H](O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710322	0	28	0.0	-20.33	269.47	0.84	-19.49
CCOCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710323	0	27	0.0	-10.79	246.40	0.80	-9.99
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004710324	0	25	0.0	-13.34	258.18	1.58	-11.76
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004710325	0	25	0.0	-13.86	258.07	1.31	-12.55
C=C(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710326	0	30	0.0	-9.66	275.44	3.90	-5.76
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCCF	REAL250004710327	0	32	0.0	-11.57	290.60	4.37	-7.20
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004710328	0	27	0.0	-15.17	259.34	1.33	-13.84
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004710329	0	26	0.0	-12.54	253.23	0.04	-12.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004710329	1	26	0.0	-15.74	253.34	0.11	-15.63
CCOC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710330	0	29	0.0	-14.93	275.79	3.11	-11.82
O=C1CCCN1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710331	0	31	0.0	-17.65	280.06	2.82	-14.83
O=C1CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CN1	REAL250004710332	0	31	0.0	-14.92	277.43	0.37	-14.55
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004710333	0	25	0.0	-11.90	257.15	0.88	-11.02
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004710334	0	29	0.0	-13.10	275.91	3.09	-10.01
CC(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710335	0	30	0.0	-12.23	272.86	0.17	-12.06
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCOC1	REAL250004710336	0	34	0.0	-10.94	296.12	2.73	-8.21
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004710337	0	27	0.0	-10.00	269.41	3.88	-6.12
C=CCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710338	0	33	0.0	-9.97	296.82	4.80	-5.17
CN1CCCC1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710339	1	35	0.0	-10.36	291.57	2.64	-7.72
CN1CCCC1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710340	1	35	0.0	-10.36	291.57	2.64	-7.72
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004710341	0	29	0.0	-13.10	275.91	3.09	-10.01
CSCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710342	0	24	0.0	-9.85	242.50	2.31	-7.54
CC1=NON=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710343	0	28	0.0	-14.53	266.18	1.46	-13.07
CC1=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=CO1	REAL250004710344	0	29	0.0	-13.44	276.84	0.29	-13.15
CC1=NN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)N1	REAL250004710345	0	29	0.0	-17.20	275.44	2.28	-14.92
CC1=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NN1	REAL250004710345	1	29	0.0	-16.13	276.03	1.89	-14.24
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=NNN=C1	REAL250004710346	0	29	0.0	-12.03	274.72	0.76	-11.27
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=CNN=N1	REAL250004710346	1	29	0.0	-15.22	274.82	0.84	-14.38
C#CCOCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710347	0	26	0.0	-13.00	252.18	1.33	-11.67
CC1=NOC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710348	0	29	0.0	-13.14	270.07	2.91	-10.23
C=CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710349	0	31	0.0	-11.31	285.54	3.22	-8.09
O=C1CCC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710350	0	30	0.0	-18.32	276.13	3.68	-14.64
CN1C=CN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710351	0	30	0.0	-15.96	275.05	3.41	-12.55
CCOC1CC(N2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710352	0	34	0.0	-9.39	295.51	3.05	-6.34
CN1N=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710353	0	29	0.0	-13.91	276.30	1.14	-12.77
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004710354	0	25	0.0	-13.86	258.07	1.31	-12.55
COC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710355	0	26	0.0	-15.21	253.93	2.20	-13.01
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=CNN=C1	REAL250004710356	0	30	0.0	-13.37	280.78	2.17	-11.20
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004710357	0	27	0.0	-15.17	259.34	1.33	-13.84
CC(C)=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710358	0	30	0.0	-10.07	271.70	3.92	-6.15
C#CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710359	0	28	0.0	-11.87	268.29	3.97	-7.90
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOC1CCC1	REAL250004710360	0	34	0.0	-10.93	299.74	4.05	-6.88
CCCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710361	0	31	0.0	-16.33	284.98	3.64	-12.69
CN1N=NC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710362	0	29	0.0	-15.49	269.23	1.42	-14.07
CN(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710363	0	30	0.0	-18.51	275.86	1.61	-16.90
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004710364	0	26	0.0	-13.53	254.42	2.25	-11.28
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1COC1CCC1	REAL250004710365	0	31	0.0	-10.21	278.05	2.00	-8.21
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1COC1CCCC1	REAL250004710366	0	34	0.0	-10.13	289.58	2.50	-7.63
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004710367	0	29	0.0	-13.69	276.67	4.34	-9.35
CC1=NOC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=C1	REAL250004710368	0	29	0.0	-13.29	276.35	3.12	-10.17
CN1N=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710369	0	29	0.0	-13.91	276.30	1.14	-12.77
CC(C)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710370	0	35	0.0	-9.59	301.58	4.74	-4.85
CC(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710371	0	27	0.0	-11.94	249.60	0.11	-11.83
CCC(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710372	0	30	0.0	-11.88	270.41	0.92	-10.96
CCCC(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710373	0	33	0.0	-11.74	291.91	1.69	-10.05
CC(C)C(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710374	0	33	0.0	-10.65	286.92	1.23	-9.42
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1(O)CCC1	REAL250004710375	0	31	0.0	-10.84	271.90	1.01	-9.83
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004710376	0	30	0.0	-12.29	281.92	2.91	-9.38
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004710377	0	34	0.0	-10.99	297.04	1.56	-9.43
CCC(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)OC	REAL250004710378	0	33	0.0	-10.83	284.18	4.04	-6.79
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004710379	0	31	0.0	-11.22	278.83	0.57	-10.65
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CCCC1	REAL250004710380	0	31	0.0	-9.59	277.66	4.63	-4.96
CS(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710381	0	28	0.0	-17.77	273.77	0.48	-17.29
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004710382	0	25	0.0	-11.90	257.15	0.88	-11.02
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004710383	0	25	0.0	-13.34	258.18	1.58	-11.76
CN1CCC[C@@H]1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710384	1	35	0.0	-9.77	287.50	3.18	-6.59
CC(C)(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710385	0	33	0.0	-10.65	289.39	0.67	-9.98
O=C1CC[C@@H](CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)N1	REAL250004710386	0	31	0.0	-17.02	277.08	1.33	-15.69
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004710387	0	30	0.0	-9.60	267.57	3.99	-5.61
C=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710388	0	27	0.0	-9.96	253.82	3.24	-6.72
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOCCO	REAL250004710389	0	31	0.0	-13.30	284.01	-0.45	-13.75
C=C(Cl)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710390	0	24	0.0	-11.63	247.45	2.98	-8.65
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004710391	0	26	0.0	-11.57	264.18	2.18	-9.39
CCC(CC)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710392	0	35	0.0	-9.12	291.73	4.45	-4.67
CCC(C)(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710393	0	38	0.0	-9.29	310.47	4.84	-4.45
CC(=O)OCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710394	0	29	0.0	-13.89	274.07	3.35	-10.54
CC(C)C(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710395	0	33	0.0	-10.65	286.92	1.23	-9.42
N#CCC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710396	0	31	0.0	-15.27	280.25	4.81	-10.46
CC(C)(CO)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710397	0	33	0.0	-10.36	276.65	0.79	-9.57
CN1C=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=C1	REAL250004710398	0	30	0.0	-14.81	281.50	4.22	-10.59
CC1=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=CN1	REAL250004710399	0	30	0.0	-16.59	280.78	2.37	-14.22
CC1=NC=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)N1	REAL250004710399	1	30	0.0	-14.26	280.78	2.34	-11.92
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004710400	0	26	0.0	-11.65	264.23	2.75	-8.90
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCC1CCC1	REAL250004710401	0	36	0.0	-9.75	310.75	5.54	-4.21
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004710402	0	26	0.0	-11.65	264.23	2.75	-8.90
CC(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710403	0	30	0.0	-12.23	272.86	0.17	-12.06
N#CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710404	0	27	0.0	-16.90	261.87	3.19	-13.71
CC1(C)CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710405	0	36	0.0	-9.40	307.66	5.08	-4.32
C#CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710406	0	29	0.0	-13.35	278.42	3.18	-10.17
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004710407	0	26	0.0	-16.60	254.04	2.04	-14.56
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004710407	1	26	0.0	-19.60	253.45	2.43	-17.17
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC=CC1	REAL250004710408	0	31	0.0	-9.70	271.91	4.64	-5.06
CC1(C)CC(N2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CO1	REAL250004710409	0	34	0.0	-11.66	284.41	3.98	-7.68
CC(C)=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710410	0	33	0.0	-9.73	292.47	4.64	-5.09
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCC1	REAL250004710411	0	33	0.0	-9.52	289.19	4.75	-4.77
CC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)COC1	REAL250004710412	0	31	0.0	-10.71	269.76	2.27	-8.44
CC1=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NO1	REAL250004710413	0	29	0.0	-13.25	276.36	3.08	-10.17
CC1=NC=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710414	0	29	0.0	-13.92	276.84	0.52	-13.40
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC2CC2C1	REAL250004710415	0	34	0.0	-9.48	290.40	5.47	-4.01
CC(Cl)=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710416	0	27	0.0	-9.43	267.54	3.76	-5.67
CC(=O)C(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710417	0	34	0.0	-15.53	303.52	3.84	-11.69
CC1=CN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710418	0	29	0.0	-14.65	276.84	0.49	-14.16
CCN(C#N)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710419	0	32	0.0	-14.22	296.41	6.21	-8.01
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NN=CS1	REAL250004710420	0	25	0.0	-15.80	258.66	1.02	-14.78
CCCOCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710421	0	30	0.0	-10.62	267.90	1.60	-9.02
CC(C)SCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710422	0	30	0.0	-11.75	283.03	3.84	-7.91
CC1OCCC1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710423	0	34	0.0	-10.36	285.54	2.47	-7.89
COC1CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710424	0	34	0.0	-12.13	300.68	2.98	-9.15
CCCOCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710425	0	30	0.0	-10.62	267.90	1.60	-9.02
C=CCOCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710426	0	28	0.0	-10.88	259.30	1.37	-9.51
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1CCCC1	REAL250004710427	1	35	0.0	-9.97	298.88	1.73	-8.24
CC(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C(C)(C)C	REAL250004710428	0	38	0.0	-9.04	304.14	4.96	-4.08
CC(C)COCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710429	0	33	0.0	-10.50	288.00	2.29	-8.21
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCC1CC1	REAL250004710430	0	33	0.0	-9.88	294.12	5.02	-4.86
CC(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C(C)(C)C	REAL250004710431	0	38	0.0	-9.04	304.14	4.96	-4.08
CC1=NOC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710432	0	29	0.0	-13.14	270.07	2.91	-10.23
C=CC=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710433	0	31	0.0	-10.26	289.08	4.66	-5.60
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=NN=N1	REAL250004710434	0	28	0.0	-16.37	270.44	2.10	-14.27
CN(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710435	0	30	0.0	-18.51	275.86	1.61	-16.90
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NOCC1	REAL250004710436	0	28	0.0	-17.92	264.17	1.75	-16.17
CC1=CON=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710437	0	29	0.0	-14.53	272.40	3.03	-11.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004710438	0	30	0.0	-9.60	267.57	3.99	-5.61
O=C(OCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C1CC1	REAL250004710439	0	30	0.0	-12.93	278.47	3.78	-9.15
CC1=CNN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710440	0	30	0.0	-14.39	275.47	2.02	-12.37
CC1=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)NN=C1	REAL250004710440	1	30	0.0	-13.77	278.85	2.19	-11.58
CC(C#N)=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710441	0	28	0.0	-14.16	271.45	3.63	-10.53
CC1=NOC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710442	0	31	0.0	-18.68	284.39	2.35	-16.33
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOC1CC1	REAL250004710443	0	31	0.0	-11.52	282.95	3.44	-8.08
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C1CC2(CCC2)C1	REAL250004710444	0	34	0.0	-9.47	289.25	4.96	-4.51
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710445	0	33	0.0	-9.84	293.96	4.93	-4.91
CC(F)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710446	0	29	0.0	-10.09	268.37	3.53	-6.56
CC(=O)OCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710447	0	26	0.0	-13.10	247.68	2.22	-10.88
CC(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710448	0	28	0.0	-12.44	264.22	2.56	-9.88
CC1CC1C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710449	0	32	0.0	-15.83	295.73	4.33	-11.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C1COC1	REAL250004710450	0	25	0.0	-10.81	231.07	0.24	-10.57
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C1CCC1	REAL250004710451	0	27	0.0	-9.84	240.32	3.11	-6.73
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004710452	0	26	0.0	-13.24	264.05	1.94	-11.30
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004710453	0	27	0.0	-10.00	269.41	3.88	-6.12
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C(F)CO	REAL250004710454	0	24	0.0	-13.29	229.71	-0.08	-13.37
C=C(C)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710455	0	33	0.0	-10.18	296.97	4.69	-5.49
CC1=CON=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710456	0	29	0.0	-14.53	272.40	3.03	-11.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOC(F)F	REAL250004710457	0	27	0.0	-12.57	262.77	1.66	-10.91
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOC1CC1	REAL250004710458	0	31	0.0	-11.52	282.95	3.44	-8.08
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NON=C1	REAL250004710459	0	25	0.0	-17.82	251.07	0.96	-16.86
COCC(C)=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710460	0	34	0.0	-12.46	303.30	3.17	-9.29
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC[N+](=O)[O-]	REAL250004710461	0	25	0.0	-11.69	248.61	2.32	-9.37
CN1C=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710462	0	30	0.0	-15.96	282.30	2.65	-13.31
C=C(Cl)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710463	0	24	0.0	-11.63	247.45	2.98	-8.65
CCC(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710464	0	35	0.0	-9.58	298.31	4.61	-4.97
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC12CC2	REAL250004710465	0	31	0.0	-10.05	283.67	4.97	-5.08
C=C(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710466	0	27	0.0	-9.49	253.94	3.14	-6.35
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC#CC1CC1	REAL250004710467	0	29	0.0	-12.44	279.07	4.98	-7.46
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004710469	0	29	0.0	-11.80	274.31	3.16	-8.64
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC(O)CF	REAL250004710470	0	27	0.0	-14.60	256.23	0.24	-14.36
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004710471	0	31	0.0	-11.83	274.27	2.96	-8.87
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004710472	0	27	0.0	-12.42	259.28	1.43	-10.99
CCC(=O)C(C)=CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710473	0	32	0.0	-12.14	276.82	4.23	-7.91
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1COCC(F)F	REAL250004710474	0	27	0.0	-14.42	259.37	1.11	-13.31
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1(Cl)CC1	REAL250004710475	0	27	0.0	-10.96	261.30	4.42	-6.54
C[C@@H]1CCC[C@H]1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710476	0	36	0.0	-9.13	299.49	5.38	-3.75
C=CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710477	0	31	0.0	-11.31	285.54	3.22	-8.09
CC(=O)CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710478	0	34	0.0	-13.61	307.22	4.15	-9.46
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCC1CC1	REAL250004710479	0	36	0.0	-9.92	315.63	5.80	-4.12
CC1(CCN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710480	0	33	0.0	-9.60	288.98	4.59	-5.01
C#CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710481	0	29	0.0	-17.53	285.34	1.03	-16.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC(F)C1	REAL250004710482	0	30	0.0	-10.18	274.00	4.09	-6.09
C#CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710483	0	29	0.0	-17.53	285.34	1.03	-16.50
CN1C=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=C1	REAL250004710484	0	30	0.0	-14.81	281.50	4.22	-10.59
CC1=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NO1	REAL250004710485	0	28	0.0	-15.34	271.00	0.47	-14.87
NC1=NN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710486	0	27	0.0	-16.59	264.85	-4.74	-21.33
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1C=CCC1	REAL250004710487	0	31	0.0	-10.19	271.92	4.39	-5.80
C=CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710488	0	30	0.0	-10.09	275.32	4.02	-6.07
C[C@@H]1CCO[C@@H]1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710489	0	34	0.0	-12.25	289.23	2.78	-9.47
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOC1CCC1	REAL250004710490	0	34	0.0	-10.93	299.74	4.05	-6.88
COCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710491	0	30	0.0	-11.71	274.69	1.75	-9.96
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCOC1	REAL250004710492	0	34	0.0	-10.94	296.12	2.73	-8.21
CC(=O)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710493	0	27	0.0	-12.99	266.59	1.94	-11.05
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC1(F)F	REAL250004710494	0	27	0.0	-10.23	264.20	3.64	-6.59
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1C=CCCC1	REAL250004710495	0	34	0.0	-10.28	288.39	4.98	-5.30
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSN=C1	REAL250004710496	0	26	0.0	-11.78	263.94	2.58	-9.20
CC1CC(C)(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710497	0	36	0.0	-8.98	297.42	5.12	-3.86
CCC=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710498	0	30	0.0	-10.09	275.10	4.11	-5.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004710499	0	34	0.0	-9.69	299.90	5.37	-4.32
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=CN=N1	REAL250004710500	0	29	0.0	-14.88	275.73	1.68	-13.20
CC=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710501	0	30	0.0	-9.87	275.53	4.10	-5.77
CN1C=NN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710502	0	29	0.0	-17.03	268.13	3.99	-13.04
CC=C(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710503	0	30	0.0	-9.51	272.22	3.91	-5.60
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCOC1	REAL250004710504	0	34	0.0	-11.42	288.46	2.72	-8.70
N#CSCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710505	0	25	0.0	-12.82	263.95	2.79	-10.03
CC1(CCCN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710506	0	36	0.0	-9.80	310.47	5.39	-4.41
CC1(C)CC1CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710507	0	36	0.0	-9.55	312.65	5.39	-4.16
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC#CCO	REAL250004710508	0	26	0.0	-15.18	258.51	0.06	-15.12
CC1=NNC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=C1	REAL250004710509	0	30	0.0	-13.04	281.26	1.89	-11.15
CC1=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NN1	REAL250004710509	1	30	0.0	-13.50	281.27	1.89	-11.61
C=C(CO)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710510	0	28	0.0	-11.18	261.82	-0.02	-11.20
CC1CCC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710511	0	36	0.0	-9.19	300.14	5.37	-3.82
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC1	REAL250004710512	0	27	0.0	-9.95	251.19	3.48	-6.47
N#CC1(CCN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710513	0	31	0.0	-12.90	290.80	4.25	-8.65
CCCCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710514	0	34	0.0	-16.39	306.48	4.43	-11.96
C=CCSCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710515	0	28	0.0	-10.04	275.19	3.74	-6.30
CCCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710516	0	33	0.0	-11.00	294.13	3.44	-7.56
C=CC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CCC1	REAL250004710517	0	34	0.0	-9.06	289.03	4.92	-4.14
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004710518	0	28	0.0	-12.50	269.21	2.92	-9.58
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004710519	0	26	0.0	-12.79	264.22	2.08	-10.71
CCCC(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710520	0	33	0.0	-11.74	291.91	1.69	-10.05
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC1	REAL250004710521	0	27	0.0	-9.95	251.19	3.48	-6.47
C=C1CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710522	0	31	0.0	-10.07	280.98	4.50	-5.57
CNC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710523	0	27	0.0	-19.83	268.36	0.12	-19.71
N#CCCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710524	0	30	0.0	-15.96	293.63	4.40	-11.56
C#CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710525	0	22	0.0	-12.96	235.56	2.87	-10.09
COCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710526	0	24	0.0	-11.75	234.76	0.26	-11.49
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCCO	REAL250004710527	0	27	0.0	-14.00	262.70	-0.24	-14.24
C=C(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710528	0	27	0.0	-10.67	261.14	3.65	-7.02
CCOCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710529	0	30	0.0	-13.11	283.37	2.65	-10.46
NC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710530	0	24	0.0	-19.67	246.43	-1.36	-21.03
N#CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710531	0	21	0.0	-16.01	229.14	2.10	-13.91
CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710532	0	26	0.0	-10.99	251.29	3.10	-7.89
COC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710533	0	26	0.0	-16.32	264.20	2.62	-13.70
C=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710534	0	24	0.0	-11.42	242.60	2.91	-8.51
CC(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710535	0	29	0.0	-10.79	266.28	3.64	-7.15
N#CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710536	0	27	0.0	-17.72	272.13	3.62	-14.10
N#CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710537	0	24	0.0	-13.63	250.63	2.84	-10.79
C=C(Cl)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710538	0	24	0.0	-12.29	257.75	3.40	-8.89
CC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710539	0	25	0.0	-17.92	253.44	2.48	-15.44
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCO	REAL250004710540	0	24	0.0	-13.89	239.26	-0.71	-14.60
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710541	0	26	0.0	-14.42	264.66	2.94	-11.48
CC(C)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710542	0	32	0.0	-10.85	290.34	4.38	-6.47
CC(=O)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710543	0	28	0.0	-13.63	274.48	2.99	-10.64
CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710544	0	29	0.0	-11.00	272.78	3.88	-7.12
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC=CCl	REAL250004710545	0	24	0.0	-11.92	259.48	3.51	-8.41
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004710546	0	26	0.0	-15.67	264.68	2.68	-12.99
COCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710547	0	27	0.0	-13.12	261.51	1.67	-11.45
C=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710548	0	24	0.0	-11.42	242.60	2.91	-8.51
NC(=O)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710549	0	27	0.0	-15.14	267.46	-0.86	-16.00
CN(C)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710550	1	31	0.0	-10.94	285.10	1.17	-9.77
COCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710551	0	27	0.0	-13.12	261.51	1.67	-11.45
CC(C)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710552	0	32	0.0	-10.85	290.34	4.38	-6.47
CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710553	0	29	0.0	-11.00	272.78	3.88	-7.12
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCCC1	REAL250004710554	0	33	0.0	-10.76	292.10	4.95	-5.81
COCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710555	0	30	0.0	-12.89	284.95	2.17	-10.72
CCCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710556	0	32	0.0	-10.92	294.28	4.66	-6.26
CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710557	0	29	0.0	-11.00	272.78	3.88	-7.12
CC(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710558	0	29	0.0	-10.79	266.28	3.64	-7.15
CCOCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710559	0	30	0.0	-13.11	283.37	2.65	-10.46
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1C1C=CCCC1	REAL250004710560	0	31	0.0	-11.19	280.27	4.74	-6.45
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC(O)CO	REAL250004710561	0	28	0.0	-16.12	271.75	-2.92	-19.04
N#CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710562	0	21	0.0	-16.01	229.14	2.10	-13.91
CCC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710563	0	28	0.0	-17.78	273.76	3.31	-14.47
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCCCO	REAL250004710564	0	30	0.0	-12.68	284.20	0.55	-12.13
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710565	0	26	0.0	-14.42	264.66	2.94	-11.48
O=C(CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O)C1CC1	REAL250004710566	0	29	0.0	-17.44	284.55	4.08	-13.36
C=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710567	0	24	0.0	-11.42	242.60	2.91	-8.51
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC(F)F	REAL250004710568	0	23	0.0	-15.43	238.84	2.69	-12.74
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCCO	REAL250004710569	0	27	0.0	-14.00	262.70	-0.24	-14.24
CC#CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710570	0	25	0.0	-13.62	257.39	3.83	-9.79
C=CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710571	0	30	0.0	-11.25	285.59	4.44	-6.81
CCCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710572	0	32	0.0	-10.92	294.28	4.66	-6.26
C=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710573	0	27	0.0	-10.93	264.09	3.66	-7.27
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCO	REAL250004710574	0	24	0.0	-13.89	239.26	-0.71	-14.60
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCCC1	REAL250004710575	0	33	0.0	-10.76	292.10	4.95	-5.81
COC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710576	0	26	0.0	-16.32	264.20	2.62	-13.70
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCC1	REAL250004710577	0	30	0.0	-10.83	277.64	4.41	-6.42
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCF	REAL250004710578	0	23	0.0	-10.88	236.37	2.48	-8.40
C=C(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710579	0	27	0.0	-10.67	261.14	3.65	-7.02
CCC(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710580	0	32	0.0	-10.71	283.98	4.27	-6.44
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCCF	REAL250004710581	0	26	0.0	-12.83	257.87	3.24	-9.59
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CC1	REAL250004710582	0	27	0.0	-11.32	261.45	3.91	-7.41
C#CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710583	0	25	0.0	-11.64	257.06	3.62	-8.02
N#CC=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710584	0	25	0.0	-15.93	263.75	3.51	-12.42
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC=CCl	REAL250004710585	0	24	0.0	-11.92	259.48	3.51	-8.41
N#CC1(CN2C(=O)C3=CC=CC(Cl)=C3S2(=O)=O)CC1	REAL250004710586	0	28	0.0	-17.59	278.75	4.05	-13.54
COCC#CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710587	0	29	0.0	-14.86	291.03	2.89	-11.97
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CC1	REAL250004710588	0	27	0.0	-11.32	261.45	3.91	-7.41
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCCC1	REAL250004710589	0	33	0.0	-10.76	292.10	4.95	-5.81
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC(F)F	REAL250004710590	0	23	0.0	-15.43	238.84	2.69	-12.74
C=C(CC)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710591	0	30	0.0	-10.58	282.29	4.42	-6.16
CC(C)(O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710592	0	30	0.0	-12.88	273.00	1.28	-11.60
CC#CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710593	0	28	0.0	-12.10	278.89	4.58	-7.52
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCF	REAL250004710594	0	23	0.0	-10.88	236.37	2.48	-8.40
CCC=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710595	0	33	0.0	-10.87	306.85	5.29	-5.58
COC(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710596	0	30	0.0	-12.25	281.26	2.82	-9.43
CCCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710597	0	32	0.0	-10.92	294.28	4.66	-6.26
N#CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710598	0	27	0.0	-17.72	272.13	3.62	-14.10
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCCC1	REAL250004710599	0	33	0.0	-10.76	292.10	4.95	-5.81
COCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710600	0	30	0.0	-12.89	284.95	2.17	-10.72
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCCC1	REAL250004710601	0	33	0.0	-10.76	292.10	4.95	-5.81
COCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710602	0	27	0.0	-13.12	261.51	1.67	-11.45
C=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710603	0	27	0.0	-10.93	264.09	3.66	-7.27
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCC1CC1	REAL250004710604	0	30	0.0	-11.03	282.89	4.67	-6.36
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCC1CC1	REAL250004710605	0	30	0.0	-11.03	282.89	4.67	-6.36
C=C(C)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710606	0	30	0.0	-10.73	285.44	4.32	-6.41
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1C1CCOC1	REAL250004710607	0	28	0.0	-11.61	259.29	1.63	-9.98
CC1(CN2C(=O)C3=CC=CC(Cl)=C3S2(=O)=O)CCC1	REAL250004710608	0	33	0.0	-10.63	289.51	4.82	-5.81
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004710609	0	27	0.0	-15.41	270.85	3.19	-12.22
CCOCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710610	0	30	0.0	-13.11	283.37	2.65	-10.46
C#CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710611	0	25	0.0	-11.64	257.06	3.62	-8.02
CC(O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710612	0	27	0.0	-13.11	259.85	0.54	-12.57
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004710613	0	27	0.0	-14.06	269.54	1.85	-12.21
COC(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710614	0	30	0.0	-12.25	281.26	2.82	-9.43
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCCCF	REAL250004710615	0	29	0.0	-11.84	279.37	4.02	-7.82
CCOCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710616	0	27	0.0	-12.18	259.80	1.00	-11.18
C=C(C)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710617	0	30	0.0	-10.73	285.44	4.32	-6.41
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004710618	0	27	0.0	-15.83	269.61	1.76	-14.07
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004710619	0	26	0.0	-14.51	263.50	0.46	-14.05
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004710619	1	26	0.0	-17.95	263.61	0.53	-17.42
CC(O)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710620	0	30	0.0	-12.85	283.12	0.60	-12.25
C=CCCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710621	0	33	0.0	-11.11	307.09	5.22	-5.89
CSCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710622	0	24	0.0	-11.58	251.18	2.70	-8.88
C#CCOCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710623	0	26	0.0	-14.13	265.58	1.53	-12.60
COC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710624	0	26	0.0	-16.32	264.20	2.62	-13.70
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004710625	0	27	0.0	-15.83	269.61	1.76	-14.07
CC(C)=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710626	0	30	0.0	-11.53	281.83	4.34	-7.19
C#CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710627	0	28	0.0	-13.06	278.56	4.40	-8.66
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004710628	0	26	0.0	-15.67	264.68	2.68	-12.99
CC(O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710629	0	27	0.0	-13.11	259.85	0.54	-12.57
CCC(O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710630	0	30	0.0	-12.60	281.15	0.88	-11.72
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CCCC1	REAL250004710631	0	31	0.0	-10.92	287.93	5.06	-5.86
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCC1	REAL250004710632	0	30	0.0	-10.83	277.64	4.41	-6.42
C=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710633	0	27	0.0	-10.93	264.09	3.66	-7.27
C=C(Cl)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710634	0	24	0.0	-12.29	257.75	3.40	-8.89
CC(O)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710635	0	30	0.0	-12.85	283.12	0.60	-12.25
N#CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710636	0	27	0.0	-17.72	272.13	3.62	-14.10
C#CCOCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710637	0	29	0.0	-15.22	289.15	3.18	-12.04
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004710638	0	26	0.0	-18.01	264.31	2.46	-15.55
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004710638	1	26	0.0	-19.27	263.71	2.85	-16.42
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CC=CC1	REAL250004710639	0	31	0.0	-11.07	282.97	5.02	-6.05
CC(C)=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710640	0	33	0.0	-10.87	303.07	5.08	-5.79
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCC1CCC1	REAL250004710641	0	33	0.0	-10.82	299.52	5.18	-5.64
CCCOCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710642	0	30	0.0	-12.08	281.30	1.80	-10.28
CCCOCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710643	0	30	0.0	-12.08	281.30	1.80	-10.28
C=CCOCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710644	0	28	0.0	-12.35	272.70	1.59	-10.76
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCCC1CC1	REAL250004710645	0	33	0.0	-11.10	304.39	5.45	-5.65
C=CC=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710646	0	31	0.0	-11.18	299.34	5.09	-6.09
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCC1	REAL250004710647	0	30	0.0	-10.83	277.64	4.41	-6.42
CC(C#N)=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710648	0	28	0.0	-14.63	281.24	4.03	-10.60
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710649	0	33	0.0	-10.97	304.23	5.36	-5.61
CC(F)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710650	0	29	0.0	-11.87	278.63	3.95	-7.92
CC(=O)OCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710651	0	26	0.0	-15.49	258.66	2.86	-12.63
CC(=O)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710652	0	28	0.0	-13.63	274.48	2.99	-10.64
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1C1COC1	REAL250004710653	0	25	0.0	-11.65	241.33	0.67	-10.98
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1C1CCC1	REAL250004710654	0	27	0.0	-11.09	250.59	3.53	-7.56
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1C(F)CO	REAL250004710655	0	24	0.0	-15.17	239.98	-0.25	-15.42
C=C(C)CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710656	0	33	0.0	-11.27	307.23	5.11	-6.16
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NON=C1	REAL250004710657	0	25	0.0	-17.13	261.33	1.38	-15.75
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC[N+](=O)[O-]	REAL250004710658	0	25	0.0	-12.30	258.88	2.74	-9.56
C=C(Cl)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710659	0	24	0.0	-12.29	257.75	3.40	-8.89
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CC12CC2	REAL250004710660	0	31	0.0	-11.16	293.95	5.40	-5.76
C=C(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710661	0	27	0.0	-10.67	261.14	3.65	-7.02
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC#CC1CC1	REAL250004710662	0	29	0.0	-13.79	289.34	5.41	-8.38
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC(O)CF	REAL250004710663	0	27	0.0	-15.21	266.96	0.20	-15.01
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004710664	0	27	0.0	-14.06	269.54	1.85	-12.21
CC1(CCN2C(=O)C3=CC=CC(Cl)=C3S2(=O)=O)CC1	REAL250004710665	0	33	0.0	-10.82	299.24	5.01	-5.81
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1C=CCC1	REAL250004710666	0	31	0.0	-10.84	282.17	4.86	-5.98
C=CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710667	0	30	0.0	-11.25	285.59	4.44	-6.81
CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710668	0	26	0.0	-10.99	251.29	3.10	-7.89
COCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710669	0	30	0.0	-12.89	284.95	2.17	-10.72
CCC=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710670	0	30	0.0	-11.38	285.37	4.54	-6.84
CC=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710671	0	30	0.0	-10.89	285.79	4.52	-6.37
CC=C(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710672	0	30	0.0	-10.74	279.44	4.42	-6.32
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC#CCO	REAL250004710673	0	26	0.0	-16.45	268.77	0.49	-15.96
C=C(CO)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710674	0	28	0.0	-12.38	270.14	0.49	-11.89
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CC1	REAL250004710675	0	27	0.0	-11.32	261.45	3.91	-7.41
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CC1	REAL250004710676	0	27	0.0	-11.32	261.45	3.91	-7.41
C=C1CC(CN2C(=O)C3=CC=CC(Cl)=C3S2(=O)=O)C1	REAL250004710677	0	31	0.0	-11.26	291.44	4.93	-6.33
CNC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710678	0	27	0.0	-17.41	268.44	0.13	-17.28
N#CCCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710679	0	30	0.0	-14.04	293.73	4.42	-9.62
C#CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710680	0	22	0.0	-10.68	235.66	2.88	-7.80
COCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710681	0	24	0.0	-9.77	237.86	0.05	-9.72
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CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710687	0	26	0.0	-8.76	251.38	3.12	-5.64
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CC(C)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710690	0	29	0.0	-8.44	265.71	3.65	-4.79
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C=C(Cl)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710693	0	24	0.0	-9.47	256.29	3.53	-5.94
CC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710694	0	25	0.0	-15.55	253.52	2.48	-13.07
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CC(C)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710697	0	32	0.0	-8.49	290.44	4.40	-4.09
CC(=O)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710698	0	28	0.0	-11.25	274.45	3.01	-8.24
CCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710699	0	29	0.0	-8.76	272.87	3.90	-4.86
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NC(=O)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710704	0	27	0.0	-12.97	267.54	-0.84	-13.81
CN(C)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710705	1	31	0.0	-8.69	285.19	1.19	-7.50
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CCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710708	0	29	0.0	-8.76	272.87	3.90	-4.86
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COCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710710	0	30	0.0	-10.66	285.05	2.19	-8.47
CCCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710711	0	32	0.0	-8.69	294.37	4.68	-4.01
CCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710712	0	29	0.0	-8.76	272.87	3.90	-4.86
CC(C)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710713	0	29	0.0	-8.44	265.71	3.65	-4.79
CCOCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710714	0	30	0.0	-10.96	283.45	2.67	-8.29
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CCC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710718	0	28	0.0	-15.44	273.84	3.31	-12.13
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O=C(CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O)C1CC1	REAL250004710721	0	29	0.0	-15.03	284.64	4.10	-10.93
C=CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710722	0	24	0.0	-8.93	242.69	2.93	-6.00
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC(F)F	REAL250004710723	0	23	0.0	-13.13	238.83	2.71	-10.42
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CC#CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710725	0	25	0.0	-11.23	257.49	3.84	-7.39
C=CCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710726	0	30	0.0	-9.00	285.69	4.46	-4.54
CCCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710727	0	32	0.0	-8.69	294.37	4.68	-4.01
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O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CCO	REAL250004710729	0	24	0.0	-11.80	239.35	-0.69	-12.49
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COC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710731	0	26	0.0	-14.08	264.28	2.62	-11.46
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1CCC1	REAL250004710732	0	30	0.0	-8.60	277.90	4.44	-4.16
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CCF	REAL250004710733	0	23	0.0	-8.90	236.46	2.50	-6.40
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CCC(C)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710735	0	32	0.0	-8.38	284.35	4.29	-4.09
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C#CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710738	0	25	0.0	-9.44	257.14	3.64	-5.80
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C=C(CC)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710746	0	30	0.0	-8.12	282.38	4.43	-3.69
CC(C)(O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710747	0	30	0.0	-10.43	272.99	1.27	-9.16
CC#CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710748	0	28	0.0	-9.87	278.97	4.60	-5.27
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CCF	REAL250004710749	0	23	0.0	-8.90	236.46	2.50	-6.40
CCC=CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710750	0	33	0.0	-8.51	306.94	5.31	-3.20
COC(C)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710751	0	30	0.0	-9.65	280.76	3.01	-6.64
CCCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710752	0	32	0.0	-8.69	294.37	4.68	-4.01
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O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710754	0	33	0.0	-8.30	290.73	5.19	-3.11
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COCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710757	0	27	0.0	-10.97	261.60	1.69	-9.28
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C=C(C)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710761	0	30	0.0	-8.47	285.79	4.34	-4.13
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1C1CCOC1	REAL250004710762	0	28	0.0	-10.90	260.75	1.65	-9.25
CC1(CN2C(=O)C3=CC=C(Cl)C=C3S2(=O)=O)CCC1	REAL250004710763	0	33	0.0	-8.09	285.48	4.88	-3.21
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004710764	0	27	0.0	-13.52	270.93	3.21	-10.31
CCOCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710765	0	30	0.0	-10.96	283.45	2.67	-8.29
C#CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710766	0	25	0.0	-9.44	257.14	3.64	-5.80
CC(O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710767	0	27	0.0	-10.41	260.33	0.18	-10.23
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004710768	0	27	0.0	-11.73	269.63	1.87	-9.86
COC(C)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710769	0	30	0.0	-9.65	280.76	3.01	-6.64
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CCCCF	REAL250004710770	0	29	0.0	-9.72	279.46	4.04	-5.68
CCOCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710771	0	27	0.0	-9.72	259.71	1.02	-8.70
C=C(C)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710772	0	30	0.0	-8.47	285.79	4.34	-4.13
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O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004710774	0	26	0.0	-12.69	263.59	0.48	-12.21
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CC(O)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710775	0	30	0.0	-10.22	283.21	0.62	-9.60
C=CCCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710776	0	33	0.0	-8.81	307.18	5.24	-3.57
CSCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710777	0	24	0.0	-9.07	249.92	2.73	-6.34
C#CCOCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710778	0	26	0.0	-11.67	265.50	1.55	-10.12
COC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710779	0	26	0.0	-14.08	264.28	2.62	-11.46
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C#CCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710782	0	28	0.0	-10.89	278.66	4.42	-6.47
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CC(O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710784	0	27	0.0	-10.41	260.33	0.18	-10.23
CCC(O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710785	0	30	0.0	-10.66	280.12	1.56	-9.10
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CC(C)=CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710795	0	33	0.0	-8.54	303.57	5.13	-3.41
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CCCOCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710797	0	30	0.0	-9.66	281.21	1.82	-7.84
CCCOCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710798	0	30	0.0	-9.66	281.21	1.82	-7.84
C=CCOCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710799	0	28	0.0	-9.92	272.62	1.60	-8.32
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CCCC1CC1	REAL250004710800	0	33	0.0	-8.84	304.48	5.47	-3.37
C=CC=CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710801	0	31	0.0	-8.82	299.42	5.11	-3.71
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1CCC1	REAL250004710802	0	30	0.0	-8.60	277.90	4.44	-4.16
CC(C#N)=CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710803	0	28	0.0	-12.86	281.81	4.07	-8.79
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710804	0	33	0.0	-8.62	304.32	5.38	-3.24
CC(F)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710805	0	29	0.0	-10.08	278.72	3.97	-6.11
CC(=O)OCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710806	0	26	0.0	-13.49	258.65	2.86	-10.63
CC(=O)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710807	0	28	0.0	-11.25	274.45	3.01	-8.24
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1C1COC1	REAL250004710808	0	25	0.0	-9.71	241.42	0.70	-9.01
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1C1CCC1	REAL250004710809	0	27	0.0	-8.77	250.69	3.55	-5.22
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1C(F)CO	REAL250004710810	0	24	0.0	-12.66	240.06	0.35	-12.31
C=C(C)CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710811	0	33	0.0	-9.08	307.04	5.12	-3.96
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1=NON=C1	REAL250004710812	0	25	0.0	-16.00	261.42	1.40	-14.60
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC[N+](=O)[O-]	REAL250004710813	0	25	0.0	-10.55	258.98	2.76	-7.79
C=C(Cl)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710814	0	24	0.0	-9.47	256.29	3.53	-5.94
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1CC12CC2	REAL250004710815	0	31	0.0	-8.96	294.03	5.42	-3.54
C=C(C)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710816	0	27	0.0	-8.33	263.83	3.60	-4.73
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC#CC1CC1	REAL250004710817	0	29	0.0	-11.40	289.42	5.42	-5.98
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC(O)CF	REAL250004710818	0	27	0.0	-13.42	265.93	0.89	-12.53
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004710819	0	27	0.0	-11.73	269.63	1.87	-9.86
CC1(CCN2C(=O)C3=CC=C(Cl)C=C3S2(=O)=O)CC1	REAL250004710820	0	33	0.0	-8.51	299.33	5.03	-3.48
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1C=CCC1	REAL250004710821	0	31	0.0	-9.11	282.00	4.82	-4.29
C=CCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710822	0	30	0.0	-9.00	285.69	4.46	-4.54
CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710823	0	26	0.0	-8.76	251.38	3.12	-5.64
COCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710824	0	30	0.0	-10.66	285.05	2.19	-8.47
CCC=CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710825	0	30	0.0	-8.88	285.46	4.55	-4.33
CC=CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710826	0	30	0.0	-8.62	285.88	4.54	-4.08
CC=C(C)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710827	0	30	0.0	-8.38	279.52	4.44	-3.94
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC#CCO	REAL250004710828	0	26	0.0	-14.54	268.87	0.50	-14.04
C=C(CO)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710829	0	28	0.0	-10.26	270.26	0.51	-9.75
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1CC1	REAL250004710830	0	27	0.0	-8.88	261.54	3.93	-4.95
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1CC1	REAL250004710831	0	27	0.0	-8.88	261.54	3.93	-4.95
C=C1CC(CN2C(=O)C3=CC=C(Cl)C=C3S2(=O)=O)C1	REAL250004710832	0	31	0.0	-8.98	291.56	4.95	-4.03
CC1=NN=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004710833	0	28	0.0	-16.03	271.55	-2.12	-18.15
CNC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710834	0	27	0.0	-17.62	258.10	-0.32	-17.94
CCNC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710835	0	30	0.0	-17.10	279.59	0.52	-16.58
C=CCNC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710836	0	31	0.0	-16.76	292.39	1.08	-15.68
CC(C)OCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710837	0	33	0.0	-11.04	293.39	2.98	-8.06
N#CCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710838	0	30	0.0	-14.33	283.39	3.97	-10.36
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCCC1	REAL250004710839	0	36	0.0	-8.68	297.35	5.08	-3.60
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCO	REAL250004710840	0	27	0.0	-12.03	252.46	-0.66	-12.69
C=C(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710841	0	27	0.0	-8.65	253.49	3.16	-5.49
CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710842	0	30	0.0	-11.18	273.12	2.22	-8.96
CCOC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710843	0	29	0.0	-14.07	275.81	3.10	-10.97
NC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710844	0	24	0.0	-17.53	236.17	-1.79	-19.32
COC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710845	0	26	0.0	-14.37	253.94	2.19	-12.18
CC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710846	0	29	0.0	-8.75	255.37	3.20	-5.55
N#CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710847	0	27	0.0	-16.18	261.89	3.19	-12.99
CN(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710848	0	30	0.0	-17.67	276.52	1.62	-16.05
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCCO1	REAL250004710849	0	34	0.0	-10.78	292.84	3.27	-7.51
O=C(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)NC1CC1	REAL250004710850	0	31	0.0	-17.10	289.71	1.41	-15.69
N#CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710851	0	24	0.0	-12.39	240.38	2.41	-9.98
C=C(Cl)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710852	0	24	0.0	-9.76	245.95	3.10	-6.66
CC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710853	0	25	0.0	-15.79	243.18	2.05	-13.74
CC(C)(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710854	0	34	0.0	-14.65	300.55	3.87	-10.78
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=CN=C1	REAL250004710855	0	29	0.0	-11.43	274.28	3.15	-8.28
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710856	0	26	0.0	-13.09	254.41	2.51	-10.58
CC(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710857	0	32	0.0	-8.87	280.10	3.96	-4.91
CC(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710858	0	28	0.0	-11.58	264.12	2.57	-9.01
CC1=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NO1	REAL250004710859	0	29	0.0	-13.80	276.37	3.08	-10.72
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCO1	REAL250004710860	0	31	0.0	-11.24	274.29	2.96	-8.28
C#CCNC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710861	0	29	0.0	-16.70	285.36	1.02	-15.68
COC(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710862	0	29	0.0	-11.17	274.99	2.68	-8.49
CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710863	0	29	0.0	-9.00	262.54	3.46	-5.54
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004710864	0	26	0.0	-9.27	259.17	3.06	-6.21
CC1=NOC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=C1	REAL250004710865	0	29	0.0	-13.08	276.37	3.12	-9.96
CC1=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NO1	REAL250004710866	0	28	0.0	-14.38	271.02	0.47	-13.91
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC=CCl	REAL250004710867	0	24	0.0	-9.81	249.24	3.09	-6.72
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004710868	0	26	0.0	-14.02	254.43	2.25	-11.77
COCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710869	0	27	0.0	-11.23	251.26	1.25	-9.98
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCO1	REAL250004710870	0	31	0.0	-11.24	274.29	2.96	-8.28
NC(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710871	0	27	0.0	-13.29	257.21	-1.28	-14.57
CC1=NOC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004710872	0	28	0.0	-13.90	271.01	0.56	-13.34
O=C(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)N1CCC1	REAL250004710873	0	31	0.0	-18.70	287.32	2.15	-16.55
CN(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710874	1	31	0.0	-8.96	274.85	0.75	-8.21
COCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710875	0	27	0.0	-11.23	251.26	1.25	-9.98
CC(=O)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710876	0	31	0.0	-15.84	285.74	3.37	-12.47
CC(=O)CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710877	0	34	0.0	-13.00	307.24	4.15	-8.85
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004710878	0	29	0.0	-11.89	274.39	3.12	-8.77
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004710879	0	26	0.0	-11.42	264.05	1.94	-9.48
CC(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710880	0	32	0.0	-8.87	280.10	3.96	-4.91
CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710881	0	29	0.0	-9.00	262.54	3.46	-5.54
CCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710882	0	35	0.0	-9.00	305.54	5.02	-3.98
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004710883	0	29	0.0	-11.04	274.32	3.17	-7.87
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710884	0	33	0.0	-8.58	280.41	4.74	-3.84
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOC1	REAL250004710885	0	31	0.0	-11.10	270.33	2.00	-9.10
COCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710886	0	30	0.0	-10.95	274.71	1.75	-9.20
CCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710887	0	35	0.0	-9.00	305.54	5.02	-3.98
CCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710888	0	32	0.0	-8.95	284.04	4.24	-4.71
CCCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710889	0	38	0.0	-8.95	327.03	5.80	-3.15
CCCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710890	0	38	0.0	-8.95	327.03	5.80	-3.15
CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710891	0	29	0.0	-9.00	262.54	3.46	-5.54
CN1C=CN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710892	0	30	0.0	-13.90	274.55	3.27	-10.63
CC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710893	0	29	0.0	-8.75	255.37	3.20	-5.55
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004710894	0	29	0.0	-11.89	274.39	3.12	-8.77
CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710895	0	30	0.0	-11.18	273.12	2.22	-8.96
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004710896	0	30	0.0	-11.83	281.93	2.92	-8.91
N#CCNC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710897	0	28	0.0	-17.98	278.93	0.25	-17.73
CN1C=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C=N1	REAL250004710898	0	30	0.0	-12.98	282.26	2.74	-10.24
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCCO	REAL250004710899	0	33	0.0	-11.74	295.46	0.90	-10.84
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C1C=CCCC1	REAL250004710900	0	31	0.0	-9.06	270.02	4.32	-4.74
CN1N=NN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710901	0	28	0.0	-16.83	264.71	0.94	-15.89
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC(O)CO	REAL250004710902	0	28	0.0	-14.46	260.40	-2.77	-17.23
CCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710903	0	28	0.0	-15.67	263.50	2.87	-12.80
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004710904	0	29	0.0	-13.34	276.69	4.34	-9.00
C[Si](C)(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710905	0	32	0.0	-9.30	284.86	6.63	-2.67
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCCC1	REAL250004710906	0	36	0.0	-8.68	297.35	5.08	-3.60
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCO	REAL250004710907	0	30	0.0	-10.80	273.96	0.11	-10.69
CC1=NON=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710908	0	28	0.0	-14.74	266.12	1.46	-13.28
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOCCO	REAL250004710909	0	31	0.0	-13.77	284.49	-0.81	-14.58
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710910	0	26	0.0	-13.09	254.41	2.51	-10.58
O=C(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C1CC1	REAL250004710911	0	29	0.0	-15.25	274.30	3.66	-11.59
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC(F)F	REAL250004710912	0	23	0.0	-13.40	228.51	2.27	-11.13
CC(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710913	0	31	0.0	-15.11	284.34	3.49	-11.62
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710914	0	34	0.0	-10.00	288.52	2.68	-7.32
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCO	REAL250004710915	0	27	0.0	-12.03	252.46	-0.66	-12.69
COCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710916	0	33	0.0	-10.06	296.21	2.53	-7.53
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCCO1	REAL250004710917	0	34	0.0	-10.78	292.84	3.27	-7.51
CSCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710918	0	30	0.0	-11.03	285.77	3.91	-7.12
CC1=CN=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004710919	0	29	0.0	-14.01	276.86	0.49	-13.52
CN1N=CN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710920	0	29	0.0	-14.29	270.86	3.31	-10.98
CC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)COC1	REAL250004710921	0	31	0.0	-9.94	269.77	2.26	-7.68
CCSCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710922	0	30	0.0	-9.13	285.73	4.01	-5.12
CCC(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710923	0	31	0.0	-11.57	284.54	3.39	-8.18
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOC1	REAL250004710924	0	31	0.0	-11.10	270.33	2.00	-9.10
CC#CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710925	0	25	0.0	-11.53	247.15	3.39	-8.14
C=CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710926	0	30	0.0	-9.36	275.35	4.02	-5.34
CCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710927	0	32	0.0	-8.95	284.04	4.24	-4.71
C=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710928	0	27	0.0	-8.90	253.84	3.24	-5.66
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710929	0	34	0.0	-10.00	288.52	2.68	-7.32
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710930	0	33	0.0	-8.58	280.41	4.74	-3.84
CC(C)(C#N)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710931	0	33	0.0	-13.90	295.56	3.96	-9.94
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1OCCO1	REAL250004710932	0	29	0.0	-11.37	262.21	1.83	-9.54
COC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710933	0	26	0.0	-14.37	253.94	2.19	-12.18
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCCO	REAL250004710934	0	33	0.0	-11.74	295.46	0.90	-10.84
CCOC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710935	0	29	0.0	-14.07	275.81	3.10	-10.97
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCC1	REAL250004710936	0	30	0.0	-8.85	267.59	4.00	-4.85
CCC(C)(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710937	0	38	0.0	-8.55	310.48	4.84	-3.71
CCOCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710938	0	33	0.0	-10.92	296.57	2.71	-8.21
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCCC1	REAL250004710939	0	36	0.0	-8.78	305.80	5.30	-3.48
CN1C=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C=N1	REAL250004710940	0	30	0.0	-12.98	282.26	2.74	-10.24
CN1C=NC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710941	0	30	0.0	-13.28	274.65	4.18	-9.10
CC(C)(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710942	0	33	0.0	-9.56	289.43	0.70	-8.86
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004710943	0	30	0.0	-11.83	281.93	2.92	-8.91
CC(C)OCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710944	0	33	0.0	-11.04	293.39	2.98	-8.06
C=C(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710945	0	27	0.0	-8.65	253.49	3.16	-5.49
CCC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710946	0	32	0.0	-8.70	274.02	3.84	-4.86
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCOC1	REAL250004710947	0	34	0.0	-10.68	288.21	2.72	-7.96
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCF	REAL250004710948	0	26	0.0	-11.03	247.63	2.81	-8.22
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC1	REAL250004710949	0	27	0.0	-9.18	251.21	3.48	-5.70
C#CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710950	0	25	0.0	-9.76	246.81	3.20	-6.56
N#CC=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710951	0	25	0.0	-14.03	253.51	3.09	-10.94
CSCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710952	0	30	0.0	-11.03	285.77	3.91	-7.12
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC=CCl	REAL250004710953	0	24	0.0	-9.81	249.24	3.09	-6.72
N#CC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004710954	0	28	0.0	-16.02	268.50	3.63	-12.39
CN1N=CC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710955	0	30	0.0	-12.28	274.13	2.65	-9.63
COCC#CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710956	0	29	0.0	-12.73	280.79	2.45	-10.28
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004710958	0	26	0.0	-11.50	264.23	2.08	-9.42
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC1	REAL250004710959	0	27	0.0	-9.18	251.21	3.48	-5.70
CCCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710960	0	38	0.0	-8.95	327.03	5.80	-3.15
CN1C=NN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710961	0	29	0.0	-17.84	270.49	4.14	-13.70
CC(=O)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710962	0	31	0.0	-15.84	285.74	3.37	-12.47
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=CN=C1	REAL250004710963	0	30	0.0	-12.78	281.41	4.51	-8.27
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710964	0	33	0.0	-8.58	280.41	4.74	-3.84
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC(F)F	REAL250004710965	0	23	0.0	-13.40	228.51	2.27	-11.13
C=C(CC)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710966	0	30	0.0	-8.43	272.04	3.99	-4.44
CN1C=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)N=N1	REAL250004710967	0	29	0.0	-17.81	276.26	1.44	-16.37
C=CCCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710968	0	32	0.0	-15.42	297.81	4.20	-11.22
CC(C)(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710969	0	30	0.0	-10.63	262.85	0.93	-9.70
C=CCCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710970	0	32	0.0	-15.42	297.81	4.20	-11.22
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710971	0	34	0.0	-10.00	288.52	2.68	-7.32
CC#CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710972	0	28	0.0	-10.20	268.64	4.15	-6.05
CC(C)(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710973	0	33	0.0	-9.56	289.43	0.70	-8.86
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOC1	REAL250004710974	0	31	0.0	-11.10	270.33	2.00	-9.10
CCC=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710975	0	33	0.0	-8.79	296.61	4.87	-3.92
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOCC1CC1	REAL250004710976	0	34	0.0	-11.22	304.79	3.81	-7.41
CCC(=O)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710977	0	34	0.0	-15.75	306.05	4.20	-11.55
COC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710978	0	30	0.0	-9.93	270.42	2.57	-7.36
CC1=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C=NO1	REAL250004710979	0	29	0.0	-14.17	275.13	3.33	-10.84
CC(C)(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710980	0	33	0.0	-9.56	289.43	0.70	-8.86
CCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710981	0	32	0.0	-8.95	284.04	4.24	-4.71
CC(O)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710982	0	33	0.0	-11.25	294.34	0.95	-10.30
N#CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710983	0	27	0.0	-16.18	261.89	3.19	-12.99
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710984	0	33	0.0	-8.58	280.41	4.74	-3.84
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCCO1	REAL250004710985	0	34	0.0	-10.50	297.45	3.01	-7.49
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCCO1	REAL250004710986	0	34	0.0	-10.50	297.45	3.01	-7.49
CC(C)(C)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710987	0	38	0.0	-8.80	317.77	5.15	-3.65
COC(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)OC	REAL250004710988	0	31	0.0	-12.63	273.54	1.83	-10.80
COCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710989	0	30	0.0	-10.95	274.71	1.75	-9.20
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710990	0	33	0.0	-8.58	280.41	4.74	-3.84
COCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710991	0	27	0.0	-11.23	251.26	1.25	-9.98
C=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710992	0	27	0.0	-8.90	253.84	3.24	-5.66
CC(C)(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710993	0	35	0.0	-8.61	296.27	4.34	-4.27
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CC1	REAL250004710994	0	30	0.0	-8.95	272.64	4.24	-4.71
CN1N=CC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710995	0	30	0.0	-12.28	274.13	2.65	-9.63
CC(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710996	0	31	0.0	-15.11	284.34	3.49	-11.62
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CC1	REAL250004710997	0	30	0.0	-8.95	272.64	4.24	-4.71
C=C(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710998	0	30	0.0	-8.80	275.45	3.90	-4.90
CC(C)(C)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710999	0	38	0.0	-8.80	317.77	5.15	-3.65
CC(C#N)OCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711000	0	31	0.0	-15.97	292.71	2.67	-13.30
O=C(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C(F)F	REAL250004711001	0	25	0.0	-15.86	255.22	2.29	-13.57
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C1CCOC1	REAL250004711002	0	28	0.0	-11.19	250.42	1.20	-9.99
CN1C=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711003	0	30	0.0	-14.80	282.32	2.65	-12.15
CC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CCC1	REAL250004711004	0	33	0.0	-8.37	275.17	4.46	-3.91
C=CCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711005	0	36	0.0	-9.30	318.35	5.58	-3.72
O=C(CC1CC1)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711006	0	32	0.0	-15.92	294.45	4.42	-11.50
CC(C)CC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711007	0	38	0.0	-8.52	312.34	5.12	-3.40
O=C(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C1CCC1	REAL250004711008	0	32	0.0	-15.07	290.32	4.17	-10.90
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004711009	0	27	0.0	-13.86	260.60	2.78	-11.08
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004711010	0	26	0.0	-9.27	259.17	3.06	-6.21
CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711011	0	30	0.0	-11.18	273.12	2.22	-8.96
CC1CCC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711012	0	34	0.0	-11.67	296.06	3.22	-8.45
C#CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711013	0	25	0.0	-9.76	246.81	3.20	-6.56
COCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711014	0	29	0.0	-18.86	276.22	2.23	-16.63
CC(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711015	0	27	0.0	-11.42	250.02	-0.25	-11.67
CC1=NOC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711016	0	28	0.0	-13.90	271.01	0.56	-13.34
CC1=NN=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711017	0	28	0.0	-16.03	271.55	-2.12	-18.15
CC1(C(=O)CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004711018	0	32	0.0	-14.68	292.02	4.03	-10.65
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004711019	0	27	0.0	-12.11	259.30	1.43	-10.68
CN1N=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711020	0	28	0.0	-15.44	271.05	0.71	-14.73
COC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711021	0	30	0.0	-9.93	270.42	2.57	-7.36
CC(C)(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711022	0	34	0.0	-14.65	300.55	3.87	-10.78
COCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711023	0	33	0.0	-10.06	296.21	2.53	-7.53
CC(C)(C#N)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711024	0	33	0.0	-13.90	295.56	3.96	-9.94
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCF	REAL250004711025	0	29	0.0	-10.04	269.13	3.60	-6.44
N#CC[C@@H](O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711026	0	28	0.0	-19.09	269.80	0.41	-18.68
CCOCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711027	0	27	0.0	-10.00	249.36	0.57	-9.43
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004711028	0	25	0.0	-12.15	258.20	1.58	-10.57
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004711029	0	25	0.0	-14.53	258.09	1.31	-13.22
C=C(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711030	0	30	0.0	-8.80	275.45	3.90	-4.90
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCCF	REAL250004711031	0	32	0.0	-10.88	290.63	4.38	-6.50
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004711032	0	27	0.0	-13.93	259.36	1.34	-12.59
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004711033	0	26	0.0	-13.03	253.25	0.04	-12.99
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004711033	1	26	0.0	-16.85	253.36	0.11	-16.74
CCOC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711034	0	29	0.0	-14.07	275.81	3.10	-10.97
O=C1CCCN1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711035	0	31	0.0	-16.10	280.05	2.81	-13.29
O=C1CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CN1	REAL250004711036	0	31	0.0	-14.16	277.51	0.36	-13.80
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004711037	0	25	0.0	-12.73	257.16	0.88	-11.85
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004711038	0	29	0.0	-11.84	275.92	3.09	-8.75
CC(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711039	0	30	0.0	-9.81	272.84	0.18	-9.63
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCOC1	REAL250004711040	0	34	0.0	-10.28	296.14	2.73	-7.55
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004711041	0	27	0.0	-9.29	269.54	3.87	-5.42
C=CCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711042	0	33	0.0	-9.09	296.85	4.80	-4.29
CN1CCCC1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711043	1	35	0.0	-9.14	287.18	3.07	-6.07
CN1CCCC1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711044	1	35	0.0	-9.14	287.18	3.07	-6.07
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004711045	0	29	0.0	-11.84	275.92	3.09	-8.75
CSCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711046	0	24	0.0	-9.36	239.57	2.29	-7.07
CC1=NON=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711047	0	28	0.0	-14.74	266.12	1.46	-13.28
CC1=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=CO1	REAL250004711048	0	29	0.0	-14.26	276.85	0.29	-13.97
CC1=NN=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)N1	REAL250004711049	0	29	0.0	-17.28	275.45	2.28	-15.00
CC1=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NN1	REAL250004711049	1	29	0.0	-15.45	276.05	1.89	-13.56
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=NNN=C1	REAL250004711050	0	29	0.0	-11.54	274.74	0.76	-10.78
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=CNN=N1	REAL250004711050	1	29	0.0	-14.93	274.83	0.84	-14.09
C#CCOCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711051	0	26	0.0	-11.99	255.15	1.11	-10.88
CC1=NOC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711052	0	29	0.0	-12.44	270.10	2.91	-9.53
C=CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711053	0	31	0.0	-11.45	286.02	2.80	-8.65
O=C1CCC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711054	0	30	0.0	-18.15	276.17	3.68	-14.47
CN1C=CN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711055	0	30	0.0	-13.90	274.55	3.27	-10.63
CCOC1CC(N2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711056	0	34	0.0	-11.40	295.72	3.05	-8.35
CN1N=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711057	0	29	0.0	-14.29	276.31	1.14	-13.15
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004711058	0	25	0.0	-14.53	258.09	1.31	-13.22
COC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711059	0	26	0.0	-14.37	253.94	2.19	-12.18
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=CNN=C1	REAL250004711060	0	30	0.0	-12.52	280.79	2.17	-10.35
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004711061	0	27	0.0	-13.93	259.36	1.34	-12.59
CC(C)=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711062	0	30	0.0	-9.21	271.72	3.92	-5.29
C#CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711063	0	28	0.0	-11.14	268.32	3.98	-7.16
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOC1CCC1	REAL250004711064	0	34	0.0	-11.07	300.28	3.61	-7.46
CCCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711065	0	31	0.0	-15.50	284.99	3.64	-11.86
CN1N=NC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711066	0	29	0.0	-14.54	269.24	1.42	-13.12
CN(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711067	0	30	0.0	-17.67	276.52	1.62	-16.05
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004711068	0	26	0.0	-14.02	254.43	2.25	-11.77
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1COC1CCC1	REAL250004711069	0	31	0.0	-9.78	276.49	2.00	-7.78
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1COC1CCCC1	REAL250004711070	0	34	0.0	-9.72	288.59	2.56	-7.16
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004711071	0	29	0.0	-13.34	276.69	4.34	-9.00
CC1=NOC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=C1	REAL250004711072	0	29	0.0	-13.08	276.37	3.12	-9.96
CN1N=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711073	0	29	0.0	-14.29	276.31	1.14	-13.15
CC(C)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711074	0	35	0.0	-8.88	301.61	4.74	-4.14
CC(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711075	0	27	0.0	-11.42	250.02	-0.25	-11.67
CCC(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711076	0	30	0.0	-10.93	269.78	1.12	-9.81
CCCC(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711077	0	33	0.0	-10.80	291.28	1.89	-8.91
CC(C)C(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711078	0	33	0.0	-10.36	283.98	1.83	-8.53
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1(O)CCC1	REAL250004711079	0	31	0.0	-10.07	271.92	1.01	-9.06
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004711080	0	30	0.0	-11.83	281.93	2.92	-8.91
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004711081	0	34	0.0	-10.58	297.07	1.56	-9.02
CCC(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)OC	REAL250004711082	0	33	0.0	-10.31	288.52	2.66	-7.65
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004711083	0	31	0.0	-10.44	278.79	0.57	-9.87
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CCCC1	REAL250004711084	0	31	0.0	-8.81	276.02	4.67	-4.14
CS(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711085	0	28	0.0	-19.23	273.79	0.48	-18.75
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004711086	0	25	0.0	-12.73	257.16	0.88	-11.85
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004711087	0	25	0.0	-12.15	258.20	1.58	-10.57
CN1CCC[C@@H]1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711088	1	35	0.0	-9.11	287.40	3.18	-5.93
CC(C)(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711089	0	33	0.0	-9.56	289.43	0.70	-8.86
O=C1CC[C@@H](CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)N1	REAL250004711090	0	31	0.0	-17.01	277.10	1.33	-15.68
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCC1	REAL250004711091	0	30	0.0	-8.85	267.59	4.00	-4.85
C=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711092	0	27	0.0	-8.90	253.84	3.24	-5.66
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOCCO	REAL250004711093	0	31	0.0	-13.77	284.49	-0.81	-14.58
C=C(Cl)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711094	0	24	0.0	-9.76	245.95	3.10	-6.66
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004711095	0	26	0.0	-11.34	264.21	2.17	-9.17
CCC(CC)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711096	0	35	0.0	-8.43	291.70	4.45	-3.98
CCC(C)(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711097	0	38	0.0	-8.55	310.48	4.84	-3.71
CC(=O)OCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711098	0	29	0.0	-13.86	274.58	3.08	-10.78
CC(C)C(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711099	0	33	0.0	-10.36	283.98	1.83	-8.53
N#CCC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004711100	0	31	0.0	-15.36	280.24	4.81	-10.55
CC(C)(CO)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711101	0	33	0.0	-10.64	275.82	1.01	-9.63
CN1C=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=C1	REAL250004711102	0	30	0.0	-14.58	281.51	4.22	-10.36
CC1=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=CN1	REAL250004711103	0	30	0.0	-14.28	280.79	2.37	-11.91
CC1=NC=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)N1	REAL250004711103	1	30	0.0	-13.23	280.80	2.34	-10.89
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004711104	0	26	0.0	-11.80	264.25	2.75	-9.05
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCC1CCC1	REAL250004711105	0	36	0.0	-9.01	310.77	5.54	-3.47
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004711106	0	26	0.0	-11.80	264.25	2.75	-9.05
CC(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711107	0	30	0.0	-9.81	272.84	0.18	-9.63
N#CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711108	0	27	0.0	-16.18	261.89	3.19	-12.99
CC1(C)CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711109	0	36	0.0	-8.74	307.84	5.09	-3.65
C#CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711110	0	29	0.0	-13.50	278.90	2.76	-10.74
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004711111	0	26	0.0	-15.75	254.06	2.04	-13.71
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004711111	1	26	0.0	-18.17	253.46	2.43	-15.74
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC=CC1	REAL250004711112	0	31	0.0	-8.94	272.71	4.60	-4.34
CC1(C)CC(N2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CO1	REAL250004711113	0	34	0.0	-10.67	284.44	3.98	-6.69
CC(C)=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711114	0	33	0.0	-8.83	293.24	4.68	-4.15
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCC1	REAL250004711115	0	33	0.0	-8.92	289.22	4.76	-4.16
CC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)COC1	REAL250004711116	0	31	0.0	-9.94	269.77	2.26	-7.68
CC1=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NO1	REAL250004711117	0	29	0.0	-13.80	276.37	3.08	-10.72
CC1=NC=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711118	0	29	0.0	-13.90	276.86	0.52	-13.38
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC2CC2C1	REAL250004711119	0	34	0.0	-8.79	290.40	5.48	-3.31
CC(Cl)=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711120	0	27	0.0	-9.41	267.21	3.75	-5.66
CC(=O)C(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711121	0	34	0.0	-15.10	303.32	3.83	-11.27
CC1=CN=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711122	0	29	0.0	-14.01	276.86	0.49	-13.52
CCN(C#N)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711123	0	32	0.0	-12.19	296.43	6.22	-5.97
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NN=CS1	REAL250004711124	0	25	0.0	-14.47	258.67	1.02	-13.45
CCCOCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711125	0	30	0.0	-9.90	270.86	1.37	-8.53
CC(C)SCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711126	0	30	0.0	-9.11	278.14	3.74	-5.37
CC1OCCC1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711127	0	34	0.0	-9.64	285.55	2.46	-7.18
COC1CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711128	0	34	0.0	-10.93	300.63	2.97	-7.96
CCCOCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711129	0	30	0.0	-9.90	270.86	1.37	-8.53
C=CCOCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711130	0	28	0.0	-10.23	262.27	1.16	-9.07
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1CCCC1	REAL250004711131	1	35	0.0	-9.03	298.89	1.74	-7.29
CC(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C(C)(C)C	REAL250004711132	0	38	0.0	-8.18	304.01	4.62	-3.56
CC(C)COCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711133	0	33	0.0	-9.75	291.15	2.07	-7.68
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCC1CC1	REAL250004711134	0	33	0.0	-9.17	294.14	5.02	-4.15
CC(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C(C)(C)C	REAL250004711135	0	38	0.0	-8.18	304.01	4.62	-3.56
CC1=NOC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711136	0	29	0.0	-12.44	270.10	2.91	-9.53
C=CC=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711137	0	31	0.0	-9.14	289.09	4.66	-4.48
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=NN=N1	REAL250004711138	0	28	0.0	-16.12	270.46	2.10	-14.02
CN(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711139	0	30	0.0	-17.67	276.52	1.62	-16.05
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NOCC1	REAL250004711140	0	28	0.0	-17.08	264.18	1.76	-15.32
CC1=CON=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711141	0	29	0.0	-13.16	272.47	3.03	-10.13
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCC1	REAL250004711142	0	30	0.0	-8.85	267.59	4.00	-4.85
O=C(OCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C1CC1	REAL250004711143	0	30	0.0	-12.73	278.51	3.78	-8.95
CC1=CNN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711144	0	30	0.0	-13.16	275.70	2.07	-11.09
CC1=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)NN=C1	REAL250004711144	1	30	0.0	-11.79	272.31	1.91	-9.88
CC(C#N)=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711145	0	28	0.0	-13.20	271.48	3.63	-9.57
CC1=NOC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711146	0	31	0.0	-16.77	283.77	2.83	-13.94
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOC1CC1	REAL250004711147	0	31	0.0	-11.72	283.36	3.09	-8.63
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C1CC2(CCC2)C1	REAL250004711148	0	34	0.0	-8.71	289.27	4.96	-3.75
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711149	0	33	0.0	-8.93	293.98	4.93	-4.00
CC(F)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711150	0	29	0.0	-10.40	268.39	3.53	-6.87
CC(=O)OCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711151	0	26	0.0	-13.86	248.29	2.42	-11.44
CC(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711152	0	28	0.0	-11.58	264.12	2.57	-9.01
CC1CC1C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711153	0	32	0.0	-15.05	295.69	4.33	-10.72
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C1COC1	REAL250004711154	0	25	0.0	-10.03	231.08	0.24	-9.79
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C1CCC1	REAL250004711155	0	27	0.0	-9.07	240.35	3.11	-5.96
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004711156	0	26	0.0	-11.42	264.05	1.94	-9.48
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004711157	0	27	0.0	-9.29	269.54	3.87	-5.42
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C(F)CO	REAL250004711158	0	24	0.0	-12.87	229.73	-0.08	-12.95
C=C(C)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711159	0	33	0.0	-9.39	296.70	4.67	-4.72
CC1=CON=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711160	0	29	0.0	-13.16	272.47	3.03	-10.13
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOC(F)F	REAL250004711161	0	27	0.0	-11.93	262.73	1.71	-10.22
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOC1CC1	REAL250004711162	0	31	0.0	-11.72	283.36	3.09	-8.63
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NON=C1	REAL250004711163	0	25	0.0	-16.44	251.08	0.96	-15.48
COCC(C)=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711164	0	34	0.0	-11.14	303.33	3.17	-7.97
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC[N+](=O)[O-]	REAL250004711165	0	25	0.0	-10.95	248.64	2.32	-8.63
CN1C=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711166	0	30	0.0	-14.80	282.32	2.65	-12.15
C=C(Cl)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711167	0	24	0.0	-9.76	245.95	3.10	-6.66
CCC(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711168	0	35	0.0	-8.71	298.33	4.61	-4.10
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC12CC2	REAL250004711169	0	31	0.0	-9.22	283.70	4.97	-4.25
C=C(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711170	0	27	0.0	-8.65	253.49	3.16	-5.49
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC#CC1CC1	REAL250004711171	0	29	0.0	-11.70	279.09	4.97	-6.73
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004711173	0	29	0.0	-11.04	274.32	3.17	-7.87
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC(O)CF	REAL250004711174	0	27	0.0	-13.78	255.61	0.45	-13.33
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCO1	REAL250004711175	0	31	0.0	-11.24	274.29	2.96	-8.28
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004711176	0	27	0.0	-12.11	259.30	1.43	-10.68
CCC(=O)C(C)=CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711177	0	32	0.0	-11.12	276.59	4.07	-7.05
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1COCC(F)F	REAL250004711178	0	27	0.0	-13.35	262.56	0.89	-12.46
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1(Cl)CC1	REAL250004711179	0	27	0.0	-11.06	264.23	3.97	-7.09
C[C@@H]1CCC[C@H]1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711180	0	36	0.0	-8.36	299.53	5.38	-2.98
C=CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711181	0	31	0.0	-11.45	286.02	2.80	-8.65
CC(=O)CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711182	0	34	0.0	-13.00	307.24	4.15	-8.85
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCC1CC1	REAL250004711183	0	36	0.0	-9.08	315.64	5.80	-3.28
CC1(CCN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004711184	0	33	0.0	-8.79	288.99	4.59	-4.20
C#CCNC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711185	0	29	0.0	-16.70	285.36	1.02	-15.68
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC(F)C1	REAL250004711186	0	30	0.0	-11.30	273.99	4.09	-7.21
C#CCNC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711187	0	29	0.0	-16.70	285.36	1.02	-15.68
CN1C=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=C1	REAL250004711188	0	30	0.0	-14.58	281.51	4.22	-10.36
CC1=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NO1	REAL250004711189	0	28	0.0	-14.38	271.02	0.47	-13.91
NC1=NN=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711190	0	27	0.0	-16.23	264.86	-4.74	-20.97
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1C=CCC1	REAL250004711191	0	31	0.0	-9.42	271.66	4.38	-5.04
C=CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711192	0	30	0.0	-9.36	275.35	4.02	-5.34
C[C@@H]1CCO[C@@H]1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711193	0	34	0.0	-10.82	288.86	3.17	-7.65
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOC1CCC1	REAL250004711194	0	34	0.0	-11.07	300.28	3.61	-7.46
COCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711195	0	30	0.0	-10.95	274.71	1.75	-9.20
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCOC1	REAL250004711196	0	34	0.0	-10.28	296.14	2.73	-7.55
CC(=O)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711197	0	27	0.0	-12.25	265.61	1.93	-10.32
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC1(F)F	REAL250004711198	0	27	0.0	-10.42	264.22	3.65	-6.77
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1C=CCCC1	REAL250004711199	0	34	0.0	-9.43	288.47	4.97	-4.46
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSN=C1	REAL250004711200	0	26	0.0	-11.02	263.95	2.58	-8.44
CC1CC(C)(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711201	0	36	0.0	-8.33	297.43	5.12	-3.21
CCC=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711202	0	30	0.0	-9.15	275.12	4.11	-5.04
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004711203	0	34	0.0	-9.01	299.76	5.37	-3.64
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=CN=N1	REAL250004711204	0	29	0.0	-14.59	275.74	1.68	-12.91
CC=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711205	0	30	0.0	-8.87	275.54	4.10	-4.77
CN1C=NN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711206	0	29	0.0	-17.84	270.49	4.14	-13.70
CC=C(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711207	0	30	0.0	-8.68	269.19	3.99	-4.69
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCOC1	REAL250004711208	0	34	0.0	-10.68	288.21	2.72	-7.96
N#CSCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711209	0	25	0.0	-12.12	263.96	2.79	-9.33
CC1(CCCN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004711210	0	36	0.0	-9.06	310.49	5.38	-3.68
CC1(C)CC1CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711211	0	36	0.0	-8.95	312.67	5.39	-3.56
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC#CCO	REAL250004711212	0	26	0.0	-14.93	258.54	0.05	-14.88
CC1=NNC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=C1	REAL250004711213	0	30	0.0	-12.27	281.27	1.89	-10.38
CC1=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NN1	REAL250004711213	1	30	0.0	-13.61	281.28	1.90	-11.71
C=C(CO)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711214	0	28	0.0	-10.57	259.92	0.07	-10.50
CC1CCC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711215	0	36	0.0	-8.47	300.17	5.37	-3.10
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC1	REAL250004711216	0	27	0.0	-9.18	251.21	3.48	-5.70
N#CC1(CCN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004711217	0	31	0.0	-13.34	290.81	4.26	-9.08
CCCCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711218	0	34	0.0	-15.62	306.49	4.42	-11.20
C=CCSCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711219	0	28	0.0	-9.51	273.85	3.74	-5.77
CCCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711220	0	33	0.0	-11.08	294.62	3.02	-8.06
C=CC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CCC1	REAL250004711221	0	34	0.0	-8.37	289.04	4.92	-3.45
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004711222	0	28	0.0	-13.15	269.23	2.92	-10.23
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004711223	0	26	0.0	-11.50	264.23	2.08	-9.42
CCCC(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711224	0	33	0.0	-10.80	291.28	1.89	-8.91
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC1	REAL250004711225	0	27	0.0	-9.18	251.21	3.48	-5.70
C=C1CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711226	0	31	0.0	-9.28	281.22	4.51	-4.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CCSC1CCC1	REAL250004711227	0	34	0.0	-11.49	306.44	5.32	-6.17
O=C1C2=CC=CC=C2S(=O)(=O)N1CCSCC1CC1	REAL250004711229	0	34	0.0	-11.44	310.90	5.52	-5.92
CN1C(=O)CC2=CC(Br)=CC=C2S1(=O)=O	REAL250004711231	0	23	0.0	-10.23	226.82	2.33	-7.90
CN1C(=O)CC2=CC(Br)=CC=C2S1(=O)=O	REAL250004711232	0	23	0.0	-10.23	226.82	2.33	-7.90
N#CCCSCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004711233	0	31	0.0	-15.64	300.16	4.46	-11.18
CNC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711235	0	32	0.0	-21.00	277.14	0.69	-20.31
CCNC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711236	0	35	0.0	-20.47	298.62	1.53	-18.94
CC(C)OCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711237	0	38	0.0	-14.02	310.35	4.74	-9.28
CN1C(=O)N(CCCO)S(=O)(=O)C2=CC=CC=C21	REAL250004711238	0	32	0.0	-15.50	271.58	0.36	-15.14
C=C(C)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711239	0	32	0.0	-12.10	268.77	4.14	-7.96
CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711240	0	35	0.0	-14.33	290.08	3.99	-10.34
CCOC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711241	0	34	0.0	-17.44	294.84	4.10	-13.34
CN1C(=O)N(CC(N)=O)S(=O)(=O)C2=CC=CC=C21	REAL250004711242	0	29	0.0	-20.66	255.20	-0.79	-21.45
CN1C(=O)N(CC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711243	0	26	0.0	-16.73	238.01	2.69	-14.04
CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711244	0	31	0.0	-12.66	260.16	3.70	-8.96
COC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711245	0	31	0.0	-17.61	272.98	3.18	-14.43
C=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711246	0	29	0.0	-12.87	251.47	3.49	-9.38
CC(C)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711247	0	34	0.0	-12.24	273.30	4.02	-8.22
CN1C(=O)N(CCCC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711248	0	32	0.0	-18.22	281.02	4.22	-14.00
CN(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711249	0	35	0.0	-21.17	294.90	2.59	-18.58
C=C(Cl)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711250	0	29	0.0	-13.12	264.93	3.92	-9.20
CC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711251	0	30	0.0	-19.09	262.22	3.05	-16.04
CN1C(=O)N(CC2=CC=NO2)S(=O)(=O)C2=CC=CC=C21	REAL250004711252	0	31	0.0	-15.72	273.54	3.53	-12.19
CC(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711253	0	37	0.0	-12.51	299.22	4.98	-7.53
CN1C(=O)N(CC2CCCO2)S(=O)(=O)C2=CC=CC=C21	REAL250004711254	0	36	0.0	-15.12	291.20	4.31	-10.81
CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711255	0	34	0.0	-12.61	281.66	4.48	-8.13
CN1C(=O)N(CC=CCl)S(=O)(=O)C2=CC=CC=C21	REAL250004711256	0	29	0.0	-12.97	268.35	4.09	-8.88
CN1C(=O)N(CC2=NOC=C2)S(=O)(=O)C2=CC=CC=C21	REAL250004711257	0	31	0.0	-17.44	273.56	3.28	-14.16
COCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711258	0	32	0.0	-14.40	268.22	3.04	-11.36
CN1C(=O)N(CC2CCCO2)S(=O)(=O)C2=CC=CC=C21	REAL250004711259	0	36	0.0	-15.12	291.20	4.31	-10.81
COCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711260	0	32	0.0	-14.40	268.22	3.04	-11.36
CC(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711261	0	37	0.0	-12.51	299.22	4.98	-7.53
CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711262	0	34	0.0	-12.61	281.66	4.48	-8.13
CCCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711263	0	40	0.0	-12.53	324.66	6.04	-6.49
CN1C(=O)N(CC2CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711264	0	38	0.0	-12.03	296.03	5.83	-6.20
CCCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711265	0	40	0.0	-12.53	324.66	6.04	-6.49
CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711266	0	37	0.0	-12.53	303.16	5.26	-7.27
CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711267	0	34	0.0	-12.61	281.66	4.48	-8.13
CC(C)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711268	0	34	0.0	-12.24	273.30	4.02	-8.22
CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711269	0	35	0.0	-14.33	290.08	3.99	-10.34
CN1C(=O)N(C2C=CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711270	0	36	0.0	-12.80	288.04	5.22	-7.58
CN1C(=O)N(CC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711271	0	26	0.0	-16.73	238.01	2.69	-14.04
CCC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711272	0	33	0.0	-18.89	282.53	3.86	-15.03
CN1C(=O)N(C[Si](C)(C)C)S(=O)(=O)C2=CC=CC=C21	REAL250004711273	0	37	0.0	-12.56	300.14	7.23	-5.33
CN1C(=O)N(CC2=CC=NO2)S(=O)(=O)C2=CC=CC=C21	REAL250004711274	0	31	0.0	-15.72	273.54	3.53	-12.19
CN1C(=O)N(CC(=O)C2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711275	0	34	0.0	-18.61	293.33	4.64	-13.97
C=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711276	0	29	0.0	-12.87	251.47	3.49	-9.38
CC(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711277	0	36	0.0	-18.33	303.43	4.47	-13.86
CN1C(=O)N(CCCO)S(=O)(=O)C2=CC=CC=C21	REAL250004711278	0	32	0.0	-15.50	271.58	0.36	-15.14
CN1C(=O)N(CC2(C)COC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711279	0	36	0.0	-12.52	284.97	3.30	-9.22
CN1C(=O)N(CC2CCOC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711280	0	36	0.0	-13.65	288.31	3.26	-10.39
CC#CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711281	0	30	0.0	-15.45	266.26	4.41	-11.04
C=CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711282	0	35	0.0	-12.76	294.47	5.04	-7.72
CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711283	0	37	0.0	-12.53	303.16	5.26	-7.27
C=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711284	0	32	0.0	-12.61	272.97	4.26	-8.35
CN1C(=O)N(CCO)S(=O)(=O)C2=CC=CC=C21	REAL250004711285	0	29	0.0	-15.10	245.98	0.74	-14.36
COC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711286	0	31	0.0	-17.61	272.98	3.18	-14.43
CCOC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711287	0	34	0.0	-17.44	294.84	4.10	-13.34
CN1C(=O)N(CC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711288	0	35	0.0	-12.39	284.43	5.07	-7.32
CCOCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711289	0	38	0.0	-14.35	315.69	3.74	-10.61
CN1C(=O)N(CCF)S(=O)(=O)C2=CC=CC=C21	REAL250004711290	0	28	0.0	-12.27	245.25	3.08	-9.19
C=C(C)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711291	0	32	0.0	-12.10	268.77	4.14	-7.96
CN1C(=O)N(CCCF)S(=O)(=O)C2=CC=CC=C21	REAL250004711292	0	31	0.0	-14.07	266.75	3.84	-10.23
CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711293	0	32	0.0	-12.81	270.34	4.49	-8.32
C#CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711294	0	30	0.0	-13.35	265.94	4.22	-9.13
CN1C(=O)N(CC=CC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711295	0	30	0.0	-16.15	272.61	4.09	-12.06
CN1C(=O)N(CC=CCl)S(=O)(=O)C2=CC=CC=C21	REAL250004711296	0	29	0.0	-12.97	268.35	4.09	-8.88
CN1C(=O)N(CC2(C#N)CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711297	0	33	0.0	-18.32	282.77	5.18	-13.14
COCC#CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711298	0	34	0.0	-16.71	299.90	3.48	-13.23
CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711299	0	32	0.0	-12.81	270.34	4.49	-8.32
C=C(CC)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711300	0	35	0.0	-11.98	290.30	4.91	-7.07
CC#CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711301	0	33	0.0	-13.84	287.77	5.18	-8.66
CN1C(=O)N(CCC(C)(C)O)S(=O)(=O)C2=CC=CC=C21	REAL250004711302	0	38	0.0	-13.19	308.54	1.68	-11.51
CN1C(=O)N(CC2CCOC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711303	0	36	0.0	-13.65	288.31	3.26	-10.39
CN1C(=O)N(CCF)S(=O)(=O)C2=CC=CC=C21	REAL250004711304	0	28	0.0	-12.27	245.25	3.08	-9.19
CCC=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711305	0	38	0.0	-12.54	315.74	5.89	-6.65
COC(C)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711306	0	35	0.0	-13.76	289.27	3.59	-10.17
CN1C(=O)N(CCC(C)(C)O)S(=O)(=O)C2=CC=CC=C21	REAL250004711307	0	38	0.0	-13.19	308.54	1.68	-11.51
CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711308	0	37	0.0	-12.53	303.16	5.26	-7.27
CN1C(=O)N(CCCC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711309	0	32	0.0	-18.22	281.02	4.22	-14.00
COCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711310	0	35	0.0	-14.37	293.83	2.77	-11.60
CN1C(=O)N(CC2CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711311	0	38	0.0	-12.03	296.03	5.83	-6.20
COCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711312	0	32	0.0	-14.40	268.22	3.04	-11.36
C=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711313	0	32	0.0	-12.61	272.97	4.26	-8.35
CN1C(=O)N(CCC(C)(C)C)S(=O)(=O)C2=CC=CC=C21	REAL250004711314	0	40	0.0	-12.30	315.39	5.37	-6.93
CN1C(=O)N(CCC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711315	0	35	0.0	-12.59	291.77	5.26	-7.33
CC(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711316	0	36	0.0	-18.33	303.43	4.47	-13.86
C=C(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711317	0	35	0.0	-12.45	294.58	4.93	-7.52
CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711318	0	35	0.0	-14.33	290.08	3.99	-10.34
C#CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711319	0	30	0.0	-13.35	265.94	4.22	-9.13
COCC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711320	0	34	0.0	-21.89	295.25	3.22	-18.67
COCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711321	0	38	0.0	-13.47	315.33	3.55	-9.92
CN1C(=O)N(CCCCF)S(=O)(=O)C2=CC=CC=C21	REAL250004711322	0	34	0.0	-13.10	288.25	4.62	-8.48
CCOCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711323	0	32	0.0	-13.82	268.41	1.50	-12.32
C=C(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711324	0	35	0.0	-12.45	294.58	4.93	-7.52
CCOC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711325	0	34	0.0	-17.44	294.84	4.10	-13.34
CC(O)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711326	0	35	0.0	-13.29	291.97	1.19	-12.10
C=CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711327	0	38	0.0	-12.62	315.97	5.82	-6.80
CSCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711328	0	29	0.0	-12.90	260.37	3.37	-9.53
C=CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711329	0	36	0.0	-14.58	302.98	4.57	-10.01
COC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711330	0	31	0.0	-17.61	272.98	3.18	-14.43
CC(C)=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711331	0	35	0.0	-13.08	289.39	4.86	-8.22
C#CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711332	0	33	0.0	-14.43	287.44	5.00	-9.43
CCCC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711333	0	36	0.0	-18.64	304.03	4.63	-14.01
CN(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711334	0	35	0.0	-21.17	294.90	2.59	-18.58
CN1C(=O)N(CC2=NOC=C2)S(=O)(=O)C2=CC=CC=C21	REAL250004711335	0	31	0.0	-17.44	273.56	3.28	-14.16
CC(C)CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711336	0	40	0.0	-12.50	320.72	5.77	-6.73
CCC(CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O)OC	REAL250004711337	0	38	0.0	-12.67	300.68	5.06	-7.61
CN1C(=O)N(C[C@H]2C[C@@H](O)C2)S(=O)(=O)C2=CC=CC=C21	REAL250004711338	0	36	0.0	-13.68	295.75	1.64	-12.04
CN1C(=O)N(CC2=CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711339	0	36	0.0	-12.49	295.26	5.60	-6.89
CN1C(=O)N(CCC(C)(C)O)S(=O)(=O)C2=CC=CC=C21	REAL250004711340	0	38	0.0	-13.19	308.54	1.68	-11.51
CN1C(=O)N(CC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711341	0	35	0.0	-12.39	284.43	5.07	-7.32
C=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711342	0	32	0.0	-12.61	272.97	4.26	-8.35
C=C(Cl)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711343	0	29	0.0	-13.12	264.93	3.92	-9.20
CCC(CC)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711344	0	40	0.0	-11.91	308.92	5.94	-5.97
CC(=O)OCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711345	0	34	0.0	-15.88	291.49	4.53	-11.35
CC(C)C(O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711346	0	38	0.0	-13.17	304.59	2.73	-10.44
CC(O)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711347	0	35	0.0	-13.29	291.97	1.19	-12.10
CN1C(=O)N(CCCC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711348	0	32	0.0	-18.22	281.02	4.22	-14.00
C#CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711349	0	34	0.0	-16.66	295.86	4.53	-12.13
CN1C(=O)N(CC2CC=CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711350	0	36	0.0	-12.39	288.73	5.72	-6.67
CC(C)=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711351	0	38	0.0	-12.60	312.37	5.71	-6.89
CN1C(=O)N(CCC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711352	0	38	0.0	-12.44	308.36	5.77	-6.67
CN1C(=O)N(CC2(C)COC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711353	0	36	0.0	-12.52	284.97	3.30	-9.22
CCCOCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711354	0	35	0.0	-13.73	289.91	2.30	-11.43
CN1C(=O)N(CCCC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711355	0	38	0.0	-12.59	313.27	6.04	-6.55
C=CC=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711356	0	36	0.0	-12.78	308.22	5.69	-7.09
CN(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711357	0	35	0.0	-21.17	294.90	2.59	-18.58
CN1C(=O)N(CC2=NOCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711358	0	33	0.0	-19.78	283.31	2.77	-17.01
CC(C#N)=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711359	0	33	0.0	-15.13	290.11	4.62	-10.51
CN1C(=O)N(CCOC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711360	0	36	0.0	-14.50	301.22	4.62	-9.88
CC(F)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711361	0	34	0.0	-13.58	287.52	4.54	-9.04
CN1C(=O)N(C(F)CO)S(=O)(=O)C2=CC=CC=C21	REAL250004711362	0	29	0.0	-16.73	246.35	1.45	-15.28
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CN1C(=O)N(CCOC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711364	0	36	0.0	-14.50	301.22	4.62	-9.88
CN1C(=O)N(CC2=NON=C2)S(=O)(=O)C2=CC=CC=C21	REAL250004711365	0	30	0.0	-17.61	270.20	1.97	-15.64
CCC(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711366	0	40	0.0	-12.40	317.45	5.64	-6.76
CN1C(=O)N(CC2CC23CC3)S(=O)(=O)C2=CC=CC=C21	REAL250004711367	0	36	0.0	-12.83	302.82	5.99	-6.84
CN1C(=O)N(CC#CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711368	0	34	0.0	-15.68	298.18	5.99	-9.69
CN1C(=O)N(CC2CCCO2)S(=O)(=O)C2=CC=CC=C21	REAL250004711369	0	36	0.0	-15.12	291.20	4.31	-10.81
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CN1C(=O)N(CCC2(C)CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711371	0	38	0.0	-12.49	308.12	5.59	-6.90
CN1C(=O)N(CC2CC(F)C2)S(=O)(=O)C2=CC=CC=C21	REAL250004711372	0	35	0.0	-12.75	291.07	5.07	-7.68
CN1C(=O)N(CC2C=CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711373	0	36	0.0	-12.70	289.65	5.25	-7.45
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CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711375	0	31	0.0	-12.66	260.16	3.70	-8.96
COCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711376	0	35	0.0	-14.37	293.83	2.77	-11.60
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CCC=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711378	0	35	0.0	-12.91	294.24	5.12	-7.79
CC=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711379	0	35	0.0	-12.66	294.68	5.12	-7.54
CN1C(=O)N(CCSC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711380	0	30	0.0	-14.32	283.10	3.82	-10.50
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CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711383	0	32	0.0	-12.81	270.34	4.49	-8.32
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CCCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711385	0	38	0.0	-14.21	311.58	4.79	-9.42
CCCC(O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711386	0	38	0.0	-13.33	309.20	3.00	-10.33
CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711387	0	32	0.0	-12.81	270.34	4.49	-8.32
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CNC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711389	0	33	0.0	-19.56	281.99	1.22	-18.34
CCNC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711390	0	36	0.0	-19.06	303.48	2.06	-17.00
CC(C)OCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711391	0	39	0.0	-13.07	314.92	5.06	-8.01
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CCOCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711394	0	36	0.0	-12.67	301.54	4.18	-8.49
CCOC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711395	0	35	0.0	-17.01	299.73	4.51	-12.50
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CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711398	0	32	0.0	-12.80	270.51	4.26	-8.54
COC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711399	0	32	0.0	-17.19	277.87	3.59	-13.60
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CC(C)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711401	0	35	0.0	-12.20	284.73	4.76	-7.44
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CN(C)C(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711403	0	36	0.0	-19.90	300.17	3.12	-16.78
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CC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711405	0	31	0.0	-17.53	267.00	3.57	-13.96
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1=CC=NO1	REAL250004711406	0	32	0.0	-15.30	283.50	4.07	-11.23
CC(C)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711407	0	38	0.0	-12.52	309.57	5.54	-6.98
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CCCO1	REAL250004711408	0	37	0.0	-13.76	303.58	4.21	-9.55
CCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711409	0	35	0.0	-11.46	291.25	5.09	-6.37
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O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1=NOC=C1	REAL250004711411	0	32	0.0	-16.46	283.53	3.81	-12.65
COCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711412	0	33	0.0	-12.83	279.69	3.21	-9.62
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CCCO1	REAL250004711413	0	37	0.0	-13.76	303.58	4.21	-9.55
COCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711414	0	33	0.0	-12.83	279.69	3.21	-9.62
CC(C)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711415	0	38	0.0	-12.52	309.57	5.54	-6.98
CCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711416	0	35	0.0	-11.46	291.25	5.09	-6.37
CCCCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711417	0	41	0.0	-11.43	334.24	6.65	-4.78
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CCCCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711419	0	41	0.0	-11.43	334.24	6.65	-4.78
CCCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711420	0	38	0.0	-11.41	312.74	5.87	-5.54
CCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711421	0	35	0.0	-11.46	291.25	5.09	-6.37
CC(C)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711422	0	35	0.0	-12.20	284.73	4.76	-7.44
CCOCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711423	0	36	0.0	-12.67	301.54	4.18	-8.49
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CCC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711426	0	34	0.0	-17.45	287.42	4.39	-13.06
C[Si](C)(C)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711427	0	38	0.0	-11.05	312.85	8.00	-3.05
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CC(C)C(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711432	0	37	0.0	-16.98	308.33	5.00	-11.98
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CC1(CN2C(=O)CC(C3=CC=CC=C3)S2(=O)=O)COC1	REAL250004711435	0	37	0.0	-11.92	301.05	3.24	-8.68
CCSCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711436	0	36	0.0	-12.04	314.45	5.64	-6.40
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CC#CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711438	0	31	0.0	-14.57	275.85	5.02	-9.55
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CCOC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711444	0	35	0.0	-17.01	299.73	4.51	-12.50
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CCOCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711446	0	39	0.0	-13.38	325.28	4.34	-9.04
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C#CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711451	0	31	0.0	-12.64	275.53	4.83	-7.81
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CSCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711453	0	36	0.0	-13.32	314.48	5.54	-7.78
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COCC#CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711456	0	35	0.0	-16.58	309.49	4.08	-12.50
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C=C(CC)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711458	0	36	0.0	-11.83	301.27	5.47	-6.36
CC#CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711459	0	34	0.0	-14.57	298.12	5.74	-8.83
CC(C)(O)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711460	0	39	0.0	-13.38	318.90	2.29	-11.09
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CCOC1	REAL250004711461	0	37	0.0	-12.83	297.81	3.78	-9.05
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CCF	REAL250004711462	0	29	0.0	-11.87	254.84	3.68	-8.19
CCC=CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711463	0	39	0.0	-11.53	325.33	6.50	-5.03
COC(C)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711464	0	36	0.0	-13.04	292.72	4.05	-8.99
CC(C)(O)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711465	0	39	0.0	-13.38	318.90	2.29	-11.09
CCCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711466	0	38	0.0	-11.41	312.74	5.87	-5.54
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COCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711468	0	36	0.0	-13.40	303.42	3.38	-10.02
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COCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711470	0	33	0.0	-12.83	279.69	3.21	-9.62
C=CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711471	0	33	0.0	-11.64	282.56	4.87	-6.77
CC(C)(C)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711472	0	41	0.0	-12.42	325.74	5.93	-6.49
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CC(C)C(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711474	0	37	0.0	-16.98	308.33	5.00	-11.98
C=C(C)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711475	0	36	0.0	-12.73	305.01	5.49	-7.24
CCOCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711476	0	36	0.0	-12.67	301.54	4.18	-8.49
C#CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711477	0	31	0.0	-12.64	275.53	4.83	-7.81
COCC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711478	0	35	0.0	-20.62	300.14	3.64	-16.98
COCCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711479	0	39	0.0	-12.55	324.92	4.16	-8.39
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CC(O)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711485	0	36	0.0	-12.32	301.55	1.81	-10.51
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C#CCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711491	0	34	0.0	-13.37	297.03	5.61	-7.76
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CC(C)(O)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711499	0	39	0.0	-13.38	318.90	2.29	-11.09
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C=CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711501	0	33	0.0	-11.64	282.56	4.87	-6.77
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CCOCCO	REAL250004711502	0	37	0.0	-15.73	311.81	1.39	-14.34
C=C(Cl)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711503	0	30	0.0	-13.23	275.70	4.52	-8.71
CCC(CC)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711504	0	41	0.0	-11.70	315.57	6.14	-5.56
CC(=O)OCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711505	0	35	0.0	-14.90	302.97	4.90	-10.00
CC(C)C(O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711506	0	39	0.0	-12.16	313.38	3.14	-9.02
CC(O)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711507	0	36	0.0	-12.32	301.55	1.81	-10.51
N#CCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711508	0	33	0.0	-17.47	290.60	4.82	-12.65
C#CCOCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711509	0	35	0.0	-14.95	307.33	4.72	-10.23
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CC=CC1	REAL250004711510	0	37	0.0	-11.30	301.36	6.16	-5.14
CC(C)=CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711511	0	39	0.0	-11.58	321.96	6.31	-5.27
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CCC1CCC1	REAL250004711512	0	39	0.0	-12.52	318.70	6.34	-6.18
CC1(CN2C(=O)CC(C3=CC=CC=C3)S2(=O)=O)COC1	REAL250004711513	0	37	0.0	-11.92	301.05	3.24	-8.68
CC(Cl)=CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711514	0	33	0.0	-13.08	296.68	5.33	-7.75
CCCOCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711515	0	36	0.0	-12.22	296.87	3.23	-8.99
CC(C)SCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711516	0	36	0.0	-13.74	311.76	5.48	-8.26
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CCCC1CC1	REAL250004711517	0	39	0.0	-11.41	323.09	6.65	-4.76
C=CC=CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711518	0	37	0.0	-11.80	317.81	6.29	-5.51
CN(C)C(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711519	0	36	0.0	-19.90	300.17	3.12	-16.78
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1=NOCC1	REAL250004711520	0	34	0.0	-18.46	292.89	3.38	-15.08
CC(C#N)=CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711521	0	34	0.0	-16.00	300.94	5.22	-10.78
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CCOC1CC1	REAL250004711522	0	37	0.0	-13.11	311.92	4.97	-8.14
CC(F)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711523	0	35	0.0	-12.72	297.10	5.16	-7.56
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1C(F)CO	REAL250004711524	0	30	0.0	-14.45	256.18	1.29	-13.16
C=C(C)CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711525	0	39	0.0	-11.71	325.67	6.31	-5.40
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CCOC1CC1	REAL250004711526	0	37	0.0	-13.11	311.92	4.97	-8.14
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1=NON=C1	REAL250004711527	0	31	0.0	-17.65	280.16	2.52	-15.13
CCC(C)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711528	0	41	0.0	-12.52	327.81	6.20	-6.32
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CC12CC2	REAL250004711529	0	37	0.0	-11.88	312.41	6.60	-5.28
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC#CC1CC1	REAL250004711530	0	35	0.0	-14.72	307.79	6.60	-8.12
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CCCO1	REAL250004711531	0	37	0.0	-13.76	303.58	4.21	-9.55
C=CCOCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711532	0	37	0.0	-12.93	314.45	4.75	-8.18
CC1(CCN2C(=O)CC(C3=CC=CC=C3)S2(=O)=O)CC1	REAL250004711533	0	39	0.0	-11.55	318.07	6.15	-5.40
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CC(F)C1	REAL250004711534	0	36	0.0	-12.98	302.14	5.70	-7.28
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1C=CCC1	REAL250004711535	0	37	0.0	-11.59	299.56	6.26	-5.33
C=CCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711536	0	36	0.0	-11.66	304.06	5.65	-6.01
CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711537	0	32	0.0	-12.80	270.51	4.26	-8.54
COCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711538	0	36	0.0	-13.40	303.42	3.38	-10.02
CC(=O)C(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711539	0	33	0.0	-15.51	290.04	3.47	-12.04
CCC=CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711540	0	36	0.0	-12.89	304.59	5.69	-7.20
CC=CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711541	0	36	0.0	-11.61	304.27	5.73	-5.88
N#CSCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711542	0	31	0.0	-14.01	292.68	4.42	-9.59
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC#CCO	REAL250004711543	0	32	0.0	-17.01	287.24	1.68	-15.33
C=C(CO)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711544	0	34	0.0	-13.66	290.62	1.56	-12.10
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CC1	REAL250004711545	0	33	0.0	-11.84	280.29	5.05	-6.79
C=CCSCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711546	0	34	0.0	-12.01	305.42	5.41	-6.60
CCCOCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711547	0	39	0.0	-13.14	321.94	5.33	-7.81
CCCC(O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711548	0	39	0.0	-12.56	320.82	3.22	-9.34
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C=C1CC(CN2C(=O)CC(C3=CC=CC=C3)S2(=O)=O)C1	REAL250004711550	0	37	0.0	-11.48	309.28	6.12	-5.36
CNC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711551	0	32	0.0	-19.80	280.01	-0.07	-19.87
CCNC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711552	0	35	0.0	-19.31	301.50	0.78	-18.53
CC1=CC=CC2=C1NC(=O)N(CCOC(C)C)S2(=O)=O	REAL250004711553	0	38	0.0	-13.01	314.02	3.91	-9.10
CC1=CC=CC2=C1NC(=O)N(CCCCC#N)S2(=O)=O	REAL250004711554	0	35	0.0	-15.97	305.40	4.25	-11.72
C#CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711555	0	27	0.0	-13.47	247.31	2.71	-10.76
COCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711556	0	29	0.0	-12.58	250.06	-0.19	-12.77
CC1=CC=CC2=C1NC(=O)N(CCCO)S2(=O)=O	REAL250004711557	0	32	0.0	-14.32	274.46	-0.39	-14.71
C=C(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711558	0	32	0.0	-10.87	272.04	3.50	-7.37
CCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711559	0	35	0.0	-13.13	293.01	3.24	-9.89
CCOC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711560	0	34	0.0	-16.21	297.72	3.36	-12.85
CC1=CC=CC2=C1NC(=O)N(CC(N)=O)S2(=O)=O	REAL250004711561	0	29	0.0	-19.52	258.08	-1.54	-21.06
CC1=CC=CC2=C1NC(=O)N(CC#N)S2(=O)=O	REAL250004711562	0	26	0.0	-15.81	240.89	1.93	-13.88
CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711563	0	31	0.0	-11.52	263.02	2.95	-8.57
COC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711564	0	31	0.0	-16.43	275.86	2.43	-14.00
C=CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711565	0	29	0.0	-11.81	254.35	2.75	-9.06
CC1=CC=CC2=C1NC(=O)N(CC(C)C)S2(=O)=O	REAL250004711566	0	34	0.0	-11.10	276.33	3.28	-7.82
CC1=CC=CC2=C1NC(=O)N(CCCC#N)S2(=O)=O	REAL250004711567	0	32	0.0	-17.46	283.91	3.47	-13.99
CC1=CC=CC2=C1NC(=O)N(CC(=O)N(C)C)S2(=O)=O	REAL250004711568	0	35	0.0	-19.88	297.40	1.84	-18.04
C=C(Cl)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711569	0	29	0.0	-12.25	267.81	3.18	-9.07
CC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711570	0	30	0.0	-17.89	265.09	2.29	-15.60
CC1=CC=CC2=C1NC(=O)N(CCO)S2(=O)=O	REAL250004711571	0	29	0.0	-14.09	249.64	-0.10	-14.19
CC1=CC=CC2=C1NC(=O)N(CC1=CC=NO1)S2(=O)=O	REAL250004711572	0	31	0.0	-14.64	276.42	2.78	-11.86
CC1=CC=CC2=C1NC(=O)N(CCC(C)C)S2(=O)=O	REAL250004711573	0	37	0.0	-11.31	302.11	4.25	-7.06
CC1=CC=CC2=C1NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711574	0	36	0.0	-13.97	294.81	3.50	-10.47
CCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711575	0	34	0.0	-11.44	284.54	3.73	-7.71
CC1=CC=CC2=C1NC(=O)N(CC=CCl)S2(=O)=O	REAL250004711576	0	29	0.0	-11.96	271.23	3.36	-8.60
CC1=CC=CC2=C1NC(=O)N(CC1=NOC=C1)S2(=O)=O	REAL250004711577	0	31	0.0	-15.80	276.44	2.53	-13.27
COCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711578	0	32	0.0	-13.20	271.16	2.28	-10.92
CC1=CC=CC2=C1NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711579	0	36	0.0	-13.97	294.81	3.50	-10.47
C=CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711580	0	29	0.0	-11.81	254.35	2.75	-9.06
CC1=CC=CC2=C1NC(=O)N(CCC(N)=O)S2(=O)=O	REAL250004711581	0	32	0.0	-15.71	279.23	-1.01	-16.72
CC1=CC=CC2=C1NC(=O)N(CCN(C)C)S2(=O)=O	REAL250004711582	1	36	0.0	-11.53	296.99	1.03	-10.50
COCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711583	0	32	0.0	-13.20	271.16	2.28	-10.92
CC(=O)CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711584	0	36	0.0	-18.15	307.74	3.65	-14.50
CC1=CC=CC2=C1NC(=O)N(CCC(C)C)S2(=O)=O	REAL250004711585	0	37	0.0	-11.31	302.11	4.25	-7.06
CCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711586	0	34	0.0	-11.44	284.54	3.73	-7.71
CCCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711587	0	40	0.0	-11.39	327.53	5.30	-6.09
CC1=CC=CC2=C1NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711588	0	38	0.0	-10.88	300.42	5.06	-5.82
CC1=CC=CC2=C1NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711589	0	36	0.0	-12.75	289.63	2.41	-10.34
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CCCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711591	0	40	0.0	-11.39	327.53	5.30	-6.09
CCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711592	0	37	0.0	-11.39	306.04	4.51	-6.88
CCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711593	0	34	0.0	-11.44	284.54	3.73	-7.71
CC1=CC=CC2=C1NC(=O)N(CC(C)C)S2(=O)=O	REAL250004711594	0	34	0.0	-11.10	276.33	3.28	-7.82
CCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711595	0	35	0.0	-13.13	293.01	3.24	-9.89
CC1=CC=CC2=C1NC(=O)N(CCCCCO)S2(=O)=O	REAL250004711596	0	38	0.0	-14.00	317.46	1.17	-12.83
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CCC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711600	0	33	0.0	-17.75	285.41	3.11	-14.64
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CC1=CC=CC2=C1NC(=O)N(CC(=O)C1CC1)S2(=O)=O	REAL250004711604	0	34	0.0	-17.41	296.21	3.89	-13.52
C=CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711605	0	29	0.0	-11.81	254.35	2.75	-9.06
CC1=CC=CC2=C1NC(=O)N(CC(F)F)S2(=O)=O	REAL250004711606	0	28	0.0	-15.35	247.99	2.51	-12.84
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CC1=CC=CC2=C1NC(=O)N(CCCO)S2(=O)=O	REAL250004711608	0	32	0.0	-14.32	274.46	-0.39	-14.71
COCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711609	0	38	0.0	-12.31	318.21	2.80	-9.51
CC1=CC=CC2=C1NC(=O)N(CC1(C)COC1)S2(=O)=O	REAL250004711610	0	36	0.0	-11.83	290.79	1.78	-10.05
CC1=CC=CC2=C1NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711611	0	36	0.0	-12.75	289.63	2.41	-10.34
CC#CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711612	0	30	0.0	-14.20	269.14	3.67	-10.53
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CCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711614	0	37	0.0	-11.39	306.04	4.51	-6.88
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CC1=CC=CC2=C1NC(=O)N(CCO)S2(=O)=O	REAL250004711616	0	29	0.0	-14.09	249.64	-0.10	-14.19
CC1=CC=CC2=C1NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711617	0	38	0.0	-10.88	300.42	5.06	-5.82
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COC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711619	0	31	0.0	-16.43	275.86	2.43	-14.00
CC1=CC=CC2=C1NC(=O)N(CCCCCO)S2(=O)=O	REAL250004711620	0	38	0.0	-14.00	317.46	1.17	-12.83
CCOC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711621	0	34	0.0	-16.21	297.72	3.36	-12.85
CC1=CC=CC2=C1NC(=O)N(CC1CCC1)S2(=O)=O	REAL250004711622	0	35	0.0	-11.19	287.29	4.25	-6.94
CCOCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711623	0	38	0.0	-13.22	318.57	2.99	-10.23
CC1=CC=CC2=C1NC(=O)N(CCF)S2(=O)=O	REAL250004711624	0	28	0.0	-11.23	248.12	2.33	-8.90
CC1=CC=CC2=C1NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711625	0	38	0.0	-12.08	311.43	0.98	-11.10
CC1=CC=CC2=C1NC(=O)N(CCOC(C)C)S2(=O)=O	REAL250004711626	0	38	0.0	-13.01	314.02	3.91	-9.10
C=C(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711627	0	32	0.0	-10.87	272.04	3.50	-7.37
CCC(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711628	0	37	0.0	-11.08	294.70	3.90	-7.18
CC1=CC=CC2=C1NC(=O)N(CCCF)S2(=O)=O	REAL250004711629	0	31	0.0	-13.00	269.63	3.09	-9.91
CC1=CC=CC2=C1NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711630	0	32	0.0	-11.72	273.23	3.75	-7.97
C#CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711631	0	30	0.0	-12.20	268.80	3.47	-8.73
CC1=CC=CC2=C1NC(=O)N(CC=CC#N)S2(=O)=O	REAL250004711632	0	30	0.0	-15.44	275.53	3.35	-12.09
CC1=CC=CC2=C1NC(=O)N(CC=CCl)S2(=O)=O	REAL250004711633	0	29	0.0	-11.96	271.23	3.36	-8.60
CC1=CC=CC2=C1NC(=O)N(CC1(C#N)CC1)S2(=O)=O	REAL250004711634	0	33	0.0	-17.29	285.57	4.44	-12.85
COCC#CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711635	0	34	0.0	-15.67	302.78	2.72	-12.95
CC1=CC=CC2=C1NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711636	0	32	0.0	-11.72	273.23	3.75	-7.97
CC(=O)CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711637	0	36	0.0	-18.15	307.74	3.65	-14.50
CC1=CC=CC2=C1NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711638	0	38	0.0	-10.88	300.42	5.06	-5.82
CC1=CC=CC2=C1NC(=O)N(CC(F)F)S2(=O)=O	REAL250004711639	0	28	0.0	-15.35	247.99	2.51	-12.84
C=C(CC)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711640	0	35	0.0	-10.80	293.17	4.16	-6.64
CC1=CC=CC2=C1NC(=O)N(CC(C)(C)O)S2(=O)=O	REAL250004711641	0	35	0.0	-11.45	279.00	1.57	-9.88
CC#CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711642	0	33	0.0	-12.70	290.63	4.43	-8.27
CC1=CC=CC2=C1NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711643	0	38	0.0	-12.08	311.43	0.98	-11.10
CC1=CC=CC2=C1NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711644	0	36	0.0	-12.75	289.63	2.41	-10.34
CC1=CC=CC2=C1NC(=O)N(CCF)S2(=O)=O	REAL250004711645	0	28	0.0	-11.23	248.12	2.33	-8.90
CCC=CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711646	0	38	0.0	-11.39	318.62	5.14	-6.25
COC(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711647	0	35	0.0	-12.53	291.38	2.99	-9.54
CC1=CC=CC2=C1NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711648	0	38	0.0	-12.08	311.43	0.98	-11.10
CCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711649	0	37	0.0	-11.39	306.04	4.51	-6.88
CC1=CC=CC2=C1NC(=O)N(CCCC(C)O)S2(=O)=O	REAL250004711650	0	38	0.0	-13.74	316.35	1.23	-12.51
CC1=CC=CC2=C1NC(=O)N(CCCC#N)S2(=O)=O	REAL250004711651	0	32	0.0	-17.46	283.91	3.47	-13.99
CC1=CC=CC2=C1NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711652	0	38	0.0	-10.88	300.42	5.06	-5.82
COCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711653	0	35	0.0	-13.24	296.71	2.02	-11.22
CC1=CC=CC2=C1NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711654	0	38	0.0	-10.88	300.42	5.06	-5.82
COCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711655	0	32	0.0	-13.20	271.16	2.28	-10.92
C=CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711656	0	32	0.0	-11.48	275.85	3.52	-7.96
CC1=CC=CC2=C1NC(=O)N(CCC(C)(C)C)S2(=O)=O	REAL250004711657	0	40	0.0	-11.13	318.26	4.63	-6.50
CC1=CC=CC2=C1NC(=O)N(CCC1CC1)S2(=O)=O	REAL250004711658	0	35	0.0	-11.47	294.64	4.52	-6.95
CC1=CC=CC2=C1NC(=O)N(CC(=O)C(C)C)S2(=O)=O	REAL250004711659	0	36	0.0	-17.20	306.26	3.73	-13.47
CC1=CC=CC2=C1NC(=O)N(CCC1CC1)S2(=O)=O	REAL250004711660	0	35	0.0	-11.47	294.64	4.52	-6.95
C=C(C)CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711661	0	35	0.0	-11.22	297.50	4.19	-7.03
CC1=CC=CC2=C1NC(=O)N(C1CCOC1)S2(=O)=O	REAL250004711662	0	33	0.0	-11.91	269.85	1.39	-10.52
CC1=CC=CC2=C1NC(=O)N(CC1(C)CCC1)S2(=O)=O	REAL250004711663	0	38	0.0	-10.75	295.23	4.48	-6.27
CC1=CC=CC2=C1NC(=O)N(CN1C=CC=N1)S2(=O)=O	REAL250004711664	0	32	0.0	-15.18	282.63	2.98	-12.20
CCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711665	0	35	0.0	-13.13	293.01	3.24	-9.89
C#CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711666	0	30	0.0	-12.20	268.80	3.47	-8.73
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COC(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711670	0	35	0.0	-12.53	291.38	2.99	-9.54
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CCOCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711674	0	32	0.0	-12.58	271.29	0.75	-11.83
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CC1=CC=CC2=C1NC(=O)N(CC1=NNC=C1)S2(=O)=O	REAL250004711676	0	32	0.0	-16.24	281.36	1.60	-14.64
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CC1=CC=CC2=C1NC(=O)N(CC1=CNN=N1)S2(=O)=O	REAL250004711677	1	31	0.0	-17.76	275.37	0.37	-17.39
CCOC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711678	0	34	0.0	-16.21	297.72	3.36	-12.85
CC1=CC=CC2=C1NC(=O)N(CCC(C)O)S2(=O)=O	REAL250004711679	0	35	0.0	-12.15	294.85	0.44	-11.71
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CSCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711681	0	29	0.0	-11.79	263.24	2.62	-9.17
C#CCOCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711682	0	31	0.0	-14.50	277.08	1.30	-13.20
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COC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711684	0	31	0.0	-16.43	275.86	2.43	-14.00
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CC(C)=CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711686	0	35	0.0	-11.98	293.72	4.19	-7.79
C#CCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711687	0	33	0.0	-13.36	290.32	4.25	-9.11
CCCC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711688	0	36	0.0	-17.52	306.91	3.88	-13.64
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CC1=CC=CC2=C1NC(=O)N(COC1CCC1)S2(=O)=O	REAL250004711691	0	36	0.0	-12.47	297.77	2.23	-10.24
CC1=CC=CC2=C1NC(=O)N(CCCC(C)C)S2(=O)=O	REAL250004711692	0	40	0.0	-11.31	323.61	5.02	-6.29
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CCC(O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711694	0	35	0.0	-12.94	290.76	1.56	-11.38
CCCC(O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711695	0	38	0.0	-12.86	312.26	2.34	-10.52
CC1=CC=CC2=C1NC(=O)N(CC(O)C(C)C)S2(=O)=O	REAL250004711696	0	38	0.0	-12.43	304.76	2.28	-10.15
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CCC(CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O)OC	REAL250004711698	0	38	0.0	-12.48	308.95	3.59	-8.89
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CC(=O)OCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711706	0	34	0.0	-16.04	295.17	3.77	-12.27
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CC1=CC=CC2=C1NC(=O)N(CC1=NON=C1)S2(=O)=O	REAL250004711736	0	30	0.0	-16.49	273.09	1.22	-15.27
C=C(Cl)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711737	0	29	0.0	-12.25	267.81	3.18	-9.07
CCC(C)CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711738	0	40	0.0	-11.18	320.32	4.89	-6.29
CC1=CC=CC2=C1NC(=O)N(CC1CC13CC3)S2(=O)=O	REAL250004711739	0	36	0.0	-11.69	305.71	5.24	-6.45
C=C(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711740	0	32	0.0	-10.87	272.04	3.50	-7.37
CC1=CC=CC2=C1NC(=O)N(CC#CC1CC1)S2(=O)=O	REAL250004711741	0	34	0.0	-14.34	301.08	5.24	-9.10
CC1=CC=CC2=C1NC(=O)N(CC(O)CF)S2(=O)=O	REAL250004711742	0	32	0.0	-15.29	276.58	0.90	-14.39
CC1=CC=CC2=C1NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711743	0	36	0.0	-13.97	294.81	3.50	-10.47
CC1=CC=CC2=C1NC(=O)N(CC1=CNN=C1)S2(=O)=O	REAL250004711744	0	32	0.0	-13.50	281.30	1.70	-11.80
C=CCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711745	0	36	0.0	-13.43	305.92	3.82	-9.61
CC1=CC=CC2=C1NC(=O)N(CCC1(C)CC1)S2(=O)=O	REAL250004711746	0	38	0.0	-11.30	311.00	4.83	-6.47
CC1=CC=CC2=C1NC(=O)N(CC1CC(F)C1)S2(=O)=O	REAL250004711747	0	35	0.0	-13.11	294.04	4.34	-8.77
CC1=CC=CC2=C1NC(=O)N(CC1C=CCC1)S2(=O)=O	REAL250004711748	0	36	0.0	-11.22	292.51	4.65	-6.57
C=CCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711749	0	35	0.0	-11.64	297.35	4.30	-7.34
CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711750	0	31	0.0	-11.52	263.02	2.95	-8.57
COCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711751	0	35	0.0	-13.24	296.71	2.02	-11.22
CC(=O)C(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711752	0	32	0.0	-14.54	288.03	2.18	-12.36
CCC=CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711753	0	35	0.0	-11.80	297.12	4.38	-7.42
CC=CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711754	0	35	0.0	-11.50	297.56	4.37	-7.13
CC=C(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711755	0	35	0.0	-11.15	289.96	4.17	-6.98
CC1=CC=CC2=C1NC(=O)N(CCSC#N)S2(=O)=O	REAL250004711756	0	30	0.0	-13.38	285.97	3.07	-10.31
CC1=CC=CC2=C1NC(=O)N(CC#CCO)S2(=O)=O	REAL250004711757	0	31	0.0	-17.22	280.53	0.32	-16.90
C=C(CO)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711758	0	33	0.0	-12.73	282.31	0.25	-12.48
CC1=CC=CC2=C1NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711759	0	32	0.0	-11.72	273.23	3.75	-7.97
C=CCSCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711760	0	33	0.0	-12.02	296.12	3.96	-8.06
CCCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711761	0	38	0.0	-13.04	315.23	3.95	-9.09
CCCC(O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711762	0	38	0.0	-12.86	312.26	2.34	-10.52
CC1=CC=CC2=C1NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711763	0	32	0.0	-11.72	273.23	3.75	-7.97
C=C1CC(CN2C(=O)NC3=C(C)C=CC=C3S2(=O)=O)C1	REAL250004711764	0	36	0.0	-11.44	300.88	4.76	-6.68
CNC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711765	0	32	0.0	-19.47	283.55	-0.17	-19.64
CCNC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711766	0	35	0.0	-19.00	305.04	0.67	-18.33
CC1=CC=C2C(=C1)NC(=O)N(CCOC(C)C)S2(=O)=O	REAL250004711767	0	38	0.0	-12.95	316.81	3.88	-9.07
CC1=CC=C2C(=C1)NC(=O)N(CCCCC#N)S2(=O)=O	REAL250004711768	0	35	0.0	-15.87	308.96	4.14	-11.73
C#CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711769	0	27	0.0	-13.28	250.84	2.59	-10.69
COCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711770	0	29	0.0	-12.30	252.03	-0.31	-12.61
CC1=CC=C2C(=C1)NC(=O)N(CCCO)S2(=O)=O	REAL250004711771	0	32	0.0	-14.09	277.99	-0.50	-14.59
C=C(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711772	0	32	0.0	-10.75	275.19	3.30	-7.45
CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711773	0	35	0.0	-12.92	296.55	3.13	-9.79
CCOC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711774	0	34	0.0	-15.94	301.26	3.24	-12.70
CC1=CC=C2C(=C1)NC(=O)N(CC(N)=O)S2(=O)=O	REAL250004711775	0	29	0.0	-19.26	261.62	-1.65	-20.91
CC1=CC=C2C(=C1)NC(=O)N(CC#N)S2(=O)=O	REAL250004711776	0	26	0.0	-15.72	244.44	1.83	-13.89
CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711777	0	31	0.0	-11.29	266.56	2.84	-8.45
COC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711778	0	31	0.0	-16.12	279.40	2.32	-13.80
C=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711779	0	29	0.0	-11.40	257.88	2.64	-8.76
CC1=CC=C2C(=C1)NC(=O)N(CC(C)C)S2(=O)=O	REAL250004711780	0	34	0.0	-10.90	279.79	3.13	-7.77
CC1=CC=C2C(=C1)NC(=O)N(CCCC#N)S2(=O)=O	REAL250004711781	0	32	0.0	-17.31	287.45	3.36	-13.95
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)N(C)C)S2(=O)=O	REAL250004711782	0	35	0.0	-19.56	300.94	1.73	-17.83
C=C(Cl)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711783	0	29	0.0	-11.74	269.71	3.29	-8.45
CC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711784	0	30	0.0	-17.41	268.64	2.18	-15.23
CC1=CC=C2C(=C1)NC(=O)N(CCO)S2(=O)=O	REAL250004711785	0	29	0.0	-13.79	252.43	-0.11	-13.90
CC1=CC=C2C(=C1)NC(=O)N(CC1=CC=NO1)S2(=O)=O	REAL250004711786	0	31	0.0	-14.53	279.94	2.67	-11.86
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)C)S2(=O)=O	REAL250004711787	0	37	0.0	-11.05	305.64	4.13	-6.92
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711788	0	36	0.0	-13.72	298.20	3.46	-10.26
CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711789	0	34	0.0	-11.22	288.07	3.63	-7.59
CC1=CC=C2C(=C1)NC(=O)N(CC=CCl)S2(=O)=O	REAL250004711790	0	29	0.0	-11.50	274.77	3.25	-8.25
CC1=CC=C2C(=C1)NC(=O)N(CC1=NOC=C1)S2(=O)=O	REAL250004711791	0	31	0.0	-15.94	279.91	2.39	-13.55
COCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711792	0	32	0.0	-13.01	274.69	2.18	-10.83
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711793	0	36	0.0	-13.72	298.20	3.46	-10.26
C=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711794	0	29	0.0	-11.40	257.88	2.64	-8.76
CC1=CC=C2C(=C1)NC(=O)N(CCC(N)=O)S2(=O)=O	REAL250004711795	0	32	0.0	-15.60	282.76	-1.11	-16.71
CC1=CC=C2C(=C1)NC(=O)N(CCN(C)C)S2(=O)=O	REAL250004711796	1	36	0.0	-11.48	300.52	0.91	-10.57
COCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711797	0	32	0.0	-13.01	274.69	2.18	-10.83
CC(=O)CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711798	0	36	0.0	-17.86	311.27	3.54	-14.32
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)C)S2(=O)=O	REAL250004711799	0	37	0.0	-11.05	305.64	4.13	-6.92
CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711800	0	34	0.0	-11.22	288.07	3.63	-7.59
CCCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711801	0	40	0.0	-11.20	331.07	5.19	-6.01
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711802	0	38	0.0	-10.92	305.42	4.59	-6.33
CC1=CC=C2C(=C1)NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711803	0	36	0.0	-11.62	294.74	2.04	-9.58
COCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711804	0	35	0.0	-13.04	300.24	1.92	-11.12
CCCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711805	0	40	0.0	-11.20	331.07	5.19	-6.01
CCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711806	0	37	0.0	-11.17	309.57	4.41	-6.76
CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711807	0	34	0.0	-11.22	288.07	3.63	-7.59
CC1=CC=C2C(=C1)NC(=O)N(CC(C)C)S2(=O)=O	REAL250004711808	0	34	0.0	-10.90	279.79	3.13	-7.77
CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711809	0	35	0.0	-12.92	296.55	3.13	-9.79
CC1=CC=C2C(=C1)NC(=O)N(CCCCCO)S2(=O)=O	REAL250004711810	0	38	0.0	-13.85	320.99	1.06	-12.79
CC1=CC=C2C(=C1)NC(=O)N(C1C=CCCC1)S2(=O)=O	REAL250004711811	0	36	0.0	-11.51	294.44	4.38	-7.13
CC1=CC=C2C(=C1)NC(=O)N(CC(O)CO)S2(=O)=O	REAL250004711812	0	33	0.0	-16.11	284.89	-2.46	-18.57
CC1=CC=C2C(=C1)NC(=O)N(CC#N)S2(=O)=O	REAL250004711813	0	26	0.0	-15.72	244.44	1.83	-13.89
CCC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711814	0	33	0.0	-17.42	288.94	3.01	-14.41
CC1=CC=C2C(=C1)NC(=O)N(C[Si](C)(C)C)S2(=O)=O	REAL250004711815	0	37	0.0	-11.31	306.49	6.42	-4.89
CC1=CC=C2C(=C1)NC(=O)N(CCCCO)S2(=O)=O	REAL250004711816	0	35	0.0	-12.89	299.49	0.29	-12.60
CC1=CC=C2C(=C1)NC(=O)N(CC1=CC=NO1)S2(=O)=O	REAL250004711817	0	31	0.0	-14.53	279.94	2.67	-11.86
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)C1CC1)S2(=O)=O	REAL250004711818	0	34	0.0	-17.21	299.74	3.78	-13.43
C=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711819	0	29	0.0	-11.40	257.88	2.64	-8.76
CC1=CC=C2C(=C1)NC(=O)N(CC(F)F)S2(=O)=O	REAL250004711820	0	28	0.0	-15.13	251.51	2.40	-12.73
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)C(C)C)S2(=O)=O	REAL250004711821	0	36	0.0	-16.89	309.79	3.62	-13.27
CC1=CC=C2C(=C1)NC(=O)N(CCCO)S2(=O)=O	REAL250004711822	0	32	0.0	-14.09	277.99	-0.50	-14.59
COCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711823	0	38	0.0	-12.17	321.74	2.70	-9.47
CC1=CC=C2C(=C1)NC(=O)N(CC1(C)COC1)S2(=O)=O	REAL250004711824	0	36	0.0	-11.46	291.46	2.44	-9.02
CC1=CC=C2C(=C1)NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711825	0	36	0.0	-11.62	294.74	2.04	-9.58
CC#CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711826	0	30	0.0	-13.95	272.67	3.55	-10.40
C=CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711827	0	35	0.0	-11.39	300.88	4.19	-7.20
CCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711828	0	37	0.0	-11.17	309.57	4.41	-6.76
C=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711829	0	32	0.0	-11.27	279.38	3.41	-7.86
CC1=CC=C2C(=C1)NC(=O)N(CCO)S2(=O)=O	REAL250004711830	0	29	0.0	-13.79	252.43	-0.11	-13.90
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711831	0	38	0.0	-10.92	305.42	4.59	-6.33
CC1=CC=C2C(=C1)NC(=O)N(CC1OCCO1)S2(=O)=O	REAL250004711832	0	34	0.0	-13.54	285.29	2.49	-11.05
COC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711833	0	31	0.0	-16.12	279.40	2.32	-13.80
CC1=CC=C2C(=C1)NC(=O)N(CCCCCO)S2(=O)=O	REAL250004711834	0	38	0.0	-13.85	320.99	1.06	-12.79
CCOC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711835	0	34	0.0	-15.94	301.26	3.24	-12.70
CC1=CC=C2C(=C1)NC(=O)N(CC1CCC1)S2(=O)=O	REAL250004711836	0	35	0.0	-11.02	290.86	4.23	-6.79
CCOCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711837	0	38	0.0	-13.02	322.10	2.88	-10.14
CC1=CC=C2C(=C1)NC(=O)N(CCF)S2(=O)=O	REAL250004711838	0	28	0.0	-11.08	251.66	2.22	-8.86
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711839	0	38	0.0	-11.89	314.96	0.88	-11.01
CC1=CC=C2C(=C1)NC(=O)N(CCOC(C)C)S2(=O)=O	REAL250004711840	0	38	0.0	-12.95	316.81	3.88	-9.07
C=C(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711841	0	32	0.0	-10.75	275.19	3.30	-7.45
CCC(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711842	0	37	0.0	-10.81	298.02	3.79	-7.02
CC1=CC=C2C(=C1)NC(=O)N(CCCF)S2(=O)=O	REAL250004711843	0	31	0.0	-12.80	273.16	2.98	-9.82
CC1=CC=C2C(=C1)NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711844	0	32	0.0	-11.37	276.76	3.64	-7.73
C#CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711845	0	30	0.0	-12.01	272.35	3.37	-8.64
CC1=CC=C2C(=C1)NC(=O)N(CC=CC#N)S2(=O)=O	REAL250004711846	0	30	0.0	-14.95	279.05	3.24	-11.71
CC1=CC=C2C(=C1)NC(=O)N(CC=CCl)S2(=O)=O	REAL250004711847	0	29	0.0	-11.50	274.77	3.25	-8.25
CC1=CC=C2C(=C1)NC(=O)N(CC1(C#N)CC1)S2(=O)=O	REAL250004711848	0	33	0.0	-17.07	289.07	4.33	-12.74
COCC#CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711849	0	34	0.0	-15.52	306.31	2.61	-12.91
CC1=CC=C2C(=C1)NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711850	0	32	0.0	-11.37	276.76	3.64	-7.73
CC(=O)CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711851	0	36	0.0	-17.86	311.27	3.54	-14.32
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711852	0	38	0.0	-10.92	305.42	4.59	-6.33
CC1=CC=C2C(=C1)NC(=O)N(CC(F)F)S2(=O)=O	REAL250004711853	0	28	0.0	-15.13	251.51	2.40	-12.73
C=C(CC)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711854	0	35	0.0	-10.52	294.68	4.21	-6.31
CC1=CC=C2C(=C1)NC(=O)N(CC(C)(C)O)S2(=O)=O	REAL250004711855	0	35	0.0	-12.69	285.58	1.10	-11.59
CC#CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711856	0	33	0.0	-12.55	294.18	4.32	-8.23
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711857	0	38	0.0	-11.89	314.96	0.88	-11.01
CC1=CC=C2C(=C1)NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711858	0	36	0.0	-11.62	294.74	2.04	-9.58
CC1=CC=C2C(=C1)NC(=O)N(CCF)S2(=O)=O	REAL250004711859	0	28	0.0	-11.08	251.66	2.22	-8.86
CCC=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711860	0	38	0.0	-11.18	322.15	5.03	-6.15
COC(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711861	0	35	0.0	-12.32	294.32	3.00	-9.32
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711862	0	38	0.0	-11.89	314.96	0.88	-11.01
CCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711863	0	37	0.0	-11.17	309.57	4.41	-6.76
CC1=CC=C2C(=C1)NC(=O)N(CCCC(C)O)S2(=O)=O	REAL250004711864	0	38	0.0	-13.56	319.88	1.12	-12.44
CC1=CC=C2C(=C1)NC(=O)N(CCCC#N)S2(=O)=O	REAL250004711865	0	32	0.0	-17.31	287.45	3.36	-13.95
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711866	0	38	0.0	-10.92	305.42	4.59	-6.33
COCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711867	0	35	0.0	-13.04	300.24	1.92	-11.12
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711868	0	38	0.0	-10.92	305.42	4.59	-6.33
COCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711869	0	32	0.0	-13.01	274.69	2.18	-10.83
C=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711870	0	32	0.0	-11.27	279.38	3.41	-7.86
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)(C)C)S2(=O)=O	REAL250004711871	0	40	0.0	-10.92	321.80	4.52	-6.40
CC1=CC=C2C(=C1)NC(=O)N(CCC1CC1)S2(=O)=O	REAL250004711872	0	35	0.0	-11.22	298.17	4.41	-6.81
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)C(C)C)S2(=O)=O	REAL250004711873	0	36	0.0	-16.89	309.79	3.62	-13.27
CC1=CC=C2C(=C1)NC(=O)N(CCC1CC1)S2(=O)=O	REAL250004711874	0	35	0.0	-11.22	298.17	4.41	-6.81
C=C(C)CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711875	0	35	0.0	-11.08	300.99	4.07	-7.01
CC1=CC=C2C(=C1)NC(=O)N(C1CCOC1)S2(=O)=O	REAL250004711876	0	33	0.0	-11.55	273.65	1.23	-10.32
CC1=CC=C2C(=C1)NC(=O)N(CC1(C)CCC1)S2(=O)=O	REAL250004711877	0	38	0.0	-10.45	297.97	4.34	-6.11
CC1=CC=C2C(=C1)NC(=O)N(CN1C=CC=N1)S2(=O)=O	REAL250004711878	0	32	0.0	-15.13	286.09	2.85	-12.28
CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711879	0	35	0.0	-12.92	296.55	3.13	-9.79
C#CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711880	0	30	0.0	-12.01	272.35	3.37	-8.64
COCC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711881	0	34	0.0	-20.46	301.67	2.37	-18.09
CC1=CC=C2C(=C1)NC(=O)N(CC(C)O)S2(=O)=O	REAL250004711882	0	32	0.0	-12.46	273.71	0.59	-11.87
CC1=CC=C2C(=C1)NC(=O)N(CC1=CNN=C1)S2(=O)=O	REAL250004711883	0	32	0.0	-13.67	284.83	1.60	-12.07
COC(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711884	0	35	0.0	-12.32	294.32	3.00	-9.32
COCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711885	0	38	0.0	-12.17	321.74	2.70	-9.47
CC1=CC=C2C(=C1)NC(=O)N(CCCCF)S2(=O)=O	REAL250004711886	0	34	0.0	-11.91	294.66	3.77	-8.14
CC1=CC=C2C(=C1)NC(=O)N(C[C@H](O)CC#N)S2(=O)=O	REAL250004711887	0	33	0.0	-19.96	293.13	1.33	-18.63
CCOCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711888	0	32	0.0	-12.33	273.88	0.65	-11.68
C=C(C)CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711889	0	35	0.0	-11.08	300.99	4.07	-7.01
CC1=CC=C2C(=C1)NC(=O)N(CC1=NNC=C1)S2(=O)=O	REAL250004711890	0	32	0.0	-15.79	284.89	1.49	-14.30
CC1=CC=C2C(=C1)NC(=O)N(CC1=NNN=C1)S2(=O)=O	REAL250004711891	0	31	0.0	-14.13	278.72	0.18	-13.95
CC1=CC=C2C(=C1)NC(=O)N(CC1=CNN=N1)S2(=O)=O	REAL250004711891	1	31	0.0	-18.11	278.83	0.25	-17.86
CCOC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711892	0	34	0.0	-15.94	301.26	3.24	-12.70
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)O)S2(=O)=O	REAL250004711893	0	35	0.0	-12.00	298.38	0.33	-11.67
C=CCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711894	0	38	0.0	-11.26	322.38	4.97	-6.29
CSCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711895	0	29	0.0	-11.58	263.67	2.39	-9.19
C#CCOCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711896	0	31	0.0	-14.22	281.14	1.21	-13.01
C=CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711897	0	36	0.0	-13.24	309.45	3.71	-9.53
COC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711898	0	31	0.0	-16.12	279.40	2.32	-13.80
CC1=CC=C2C(=C1)NC(=O)N(CC1=NNC=C1)S2(=O)=O	REAL250004711899	0	32	0.0	-15.79	284.89	1.49	-14.30
CC(C)=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711900	0	35	0.0	-11.49	296.99	4.07	-7.42
C#CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711901	0	33	0.0	-13.14	293.85	4.15	-8.99
CCCC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711902	0	36	0.0	-17.22	310.45	3.77	-13.45
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)N(C)C)S2(=O)=O	REAL250004711903	0	35	0.0	-19.56	300.94	1.73	-17.83
CC1=CC=C2C(=C1)NC(=O)N(CC1=NOC=C1)S2(=O)=O	REAL250004711904	0	31	0.0	-15.94	279.91	2.39	-13.55
CC1=CC=C2C(=C1)NC(=O)N(COC1CCC1)S2(=O)=O	REAL250004711905	0	36	0.0	-12.13	301.60	2.13	-10.00
CC1=CC=C2C(=C1)NC(=O)N(CCCC(C)C)S2(=O)=O	REAL250004711906	0	40	0.0	-11.10	327.14	4.91	-6.19
CC1=CC=C2C(=C1)NC(=O)N(CC(C)O)S2(=O)=O	REAL250004711907	0	32	0.0	-12.46	273.71	0.59	-11.87
CCC(O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711908	0	35	0.0	-12.44	293.31	1.62	-10.82
CCCC(O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711909	0	38	0.0	-12.61	315.79	2.23	-10.38
CC1=CC=C2C(=C1)NC(=O)N(CC(O)C(C)C)S2(=O)=O	REAL250004711910	0	38	0.0	-11.96	311.15	1.90	-10.06
CC1=CC=C2C(=C1)NC(=O)N(CC1(O)CCC1)S2(=O)=O	REAL250004711911	0	36	0.0	-11.57	294.42	1.79	-9.78
CCC(CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O)OC	REAL250004711912	0	38	0.0	-12.04	315.01	3.56	-8.48
CC1=CC=C2C(=C1)NC(=O)N(C[C@H]1C[C@@H](O)C1)S2(=O)=O	REAL250004711913	0	36	0.0	-12.44	302.27	0.72	-11.72
CC1=CC=C2C(=C1)NC(=O)N(CC1=CCCC1)S2(=O)=O	REAL250004711914	0	36	0.0	-10.95	301.76	4.82	-6.13
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711915	0	38	0.0	-11.89	314.96	0.88	-11.01
CC1=CC=C2C(=C1)NC(=O)N(CC1CCC1)S2(=O)=O	REAL250004711916	0	35	0.0	-11.02	290.86	4.23	-6.79
C=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711917	0	32	0.0	-11.27	279.38	3.41	-7.86
C=C(Cl)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711918	0	29	0.0	-11.74	269.71	3.29	-8.45
CCC(CC)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711919	0	40	0.0	-10.63	315.45	5.00	-5.63
CC(=O)OCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711920	0	34	0.0	-14.70	297.96	3.67	-11.03
CC1=CC=C2C(=C1)NC(=O)N(CC(O)C(C)C)S2(=O)=O	REAL250004711921	0	38	0.0	-11.96	311.15	1.90	-10.06
CC1=CC=C2C(=C1)NC(=O)N(CC(C)(C)CO)S2(=O)=O	REAL250004711922	0	38	0.0	-12.46	299.14	0.80	-11.66
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)O)S2(=O)=O	REAL250004711923	0	35	0.0	-12.00	298.38	0.33	-11.67
CC1=CC=C2C(=C1)NC(=O)N(CCCC#N)S2(=O)=O	REAL250004711924	0	32	0.0	-17.31	287.45	3.36	-13.95
C#CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711925	0	34	0.0	-15.29	302.33	3.67	-11.62
CC1=CC=C2C(=C1)NC(=O)N(CC1=NNC=N1)S2(=O)=O	REAL250004711926	0	31	0.0	-18.35	279.59	2.20	-16.15
CC1=CC=C2C(=C1)NC(=O)N(CC1=NN=CN1)S2(=O)=O	REAL250004711926	1	31	0.0	-19.49	278.94	2.58	-16.91
CC1=CC=C2C(=C1)NC(=O)N(CC1CC=CC1)S2(=O)=O	REAL250004711927	0	36	0.0	-11.22	296.68	4.53	-6.69
CC(C)=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711928	0	38	0.0	-11.33	317.55	4.79	-6.54
CC1=CC=C2C(=C1)NC(=O)N(CCC1CCC1)S2(=O)=O	REAL250004711929	0	38	0.0	-11.07	314.75	4.93	-6.14
CC1=CC=C2C(=C1)NC(=O)N(CC1(C)COC1)S2(=O)=O	REAL250004711930	0	36	0.0	-11.46	291.46	2.44	-9.02
CCCOCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711931	0	35	0.0	-12.32	296.85	1.46	-10.86
CCCOCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711932	0	35	0.0	-12.32	296.85	1.46	-10.86
C=CCOCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711933	0	33	0.0	-12.57	288.26	1.25	-11.32
CC1=CC=C2C(=C1)NC(=O)N(COCC(C)C)S2(=O)=O	REAL250004711934	0	38	0.0	-12.06	316.43	2.15	-9.91
CC1=CC=C2C(=C1)NC(=O)N(CCCC1CC1)S2(=O)=O	REAL250004711935	0	38	0.0	-11.34	319.67	5.19	-6.15
C=CC=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711936	0	36	0.0	-11.49	314.63	4.83	-6.66
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)N(C)C)S2(=O)=O	REAL250004711937	0	35	0.0	-19.56	300.94	1.73	-17.83
CC1=CC=C2C(=C1)NC(=O)N(CC1=NOCC1)S2(=O)=O	REAL250004711938	0	33	0.0	-18.59	289.72	1.92	-16.67
CC1=CC=C2C(=C1)NC(=O)N(CC1CCC1)S2(=O)=O	REAL250004711939	0	35	0.0	-11.02	290.86	4.23	-6.79
CC(C#N)=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711940	0	33	0.0	-14.51	296.52	3.76	-10.75
CC1=CC=C2C(=C1)NC(=O)N(CCOC1CC1)S2(=O)=O	REAL250004711941	0	36	0.0	-13.32	307.71	3.82	-9.50
CC[C@@H]1C[C@H]1CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711942	0	38	0.0	-11.29	319.52	5.09	-6.20
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)F)S2(=O)=O	REAL250004711943	0	34	0.0	-12.33	293.93	3.69	-8.64
CC(=O)OCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711944	0	31	0.0	-15.73	271.13	2.48	-13.25
CC1=CC=C2C(=C1)NC(=O)N(C1COC1)S2(=O)=O	REAL250004711945	0	30	0.0	-11.40	253.41	0.60	-10.80
CC1=CC=C2C(=C1)NC(=O)N(C1CCC1)S2(=O)=O	REAL250004711946	0	32	0.0	-11.37	262.63	3.49	-7.88
CC1=CC=C2C(=C1)NC(=O)N(C(F)CO)S2(=O)=O	REAL250004711947	0	29	0.0	-15.34	252.81	0.59	-14.75
C=C(C)CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711948	0	38	0.0	-11.51	322.23	4.84	-6.67
CC1=CC=C2C(=C1)NC(=O)N(CCOC1CC1)S2(=O)=O	REAL250004711949	0	36	0.0	-13.32	307.71	3.82	-9.50
CC1=CC=C2C(=C1)NC(=O)N(CC1=NON=C1)S2(=O)=O	REAL250004711950	0	30	0.0	-16.33	276.62	1.12	-15.21
C=C(Cl)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711951	0	29	0.0	-11.74	269.71	3.29	-8.45
CCC(C)CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711952	0	40	0.0	-11.00	323.86	4.79	-6.21
CC1=CC=C2C(=C1)NC(=O)N(CC1CC13CC3)S2(=O)=O	REAL250004711953	0	36	0.0	-11.41	309.23	5.13	-6.28
C=C(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711954	0	32	0.0	-10.75	275.19	3.30	-7.45
CC1=CC=C2C(=C1)NC(=O)N(CC#CC1CC1)S2(=O)=O	REAL250004711955	0	34	0.0	-14.16	304.62	5.13	-9.03
CC1=CC=C2C(=C1)NC(=O)N(CC(O)CF)S2(=O)=O	REAL250004711956	0	32	0.0	-14.90	279.11	0.98	-13.92
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711957	0	36	0.0	-13.72	298.20	3.46	-10.26
CC1=CC=C2C(=C1)NC(=O)N(CC1=CNN=C1)S2(=O)=O	REAL250004711958	0	32	0.0	-13.67	284.83	1.60	-12.07
C=CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711959	0	36	0.0	-13.24	309.45	3.71	-9.53
CC1=CC=C2C(=C1)NC(=O)N(CCC1(C)CC1)S2(=O)=O	REAL250004711960	0	38	0.0	-11.11	314.51	4.74	-6.37
CC1=CC=C2C(=C1)NC(=O)N(CC1CC(F)C1)S2(=O)=O	REAL250004711961	0	35	0.0	-12.96	297.64	4.29	-8.67
CC1=CC=C2C(=C1)NC(=O)N(CC1C=CCC1)S2(=O)=O	REAL250004711962	0	36	0.0	-10.99	296.08	4.53	-6.46
C=CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711963	0	35	0.0	-11.39	300.88	4.19	-7.20
CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711964	0	31	0.0	-11.29	266.56	2.84	-8.45
COCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711965	0	35	0.0	-13.04	300.24	1.92	-11.12
CC(=O)C(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711966	0	32	0.0	-14.27	292.05	2.07	-12.20
CCC=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711967	0	35	0.0	-11.36	300.65	4.27	-7.09
CC=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711968	0	35	0.0	-11.31	301.09	4.27	-7.04
CC=C(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711969	0	35	0.0	-10.92	293.49	4.07	-6.85
CC1=CC=C2C(=C1)NC(=O)N(CCSC#N)S2(=O)=O	REAL250004711970	0	30	0.0	-13.34	289.53	2.96	-10.38
CC1=CC=C2C(=C1)NC(=O)N(CC#CCO)S2(=O)=O	REAL250004711971	0	31	0.0	-16.93	284.05	0.21	-16.72
C=C(CO)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711972	0	33	0.0	-12.21	282.76	0.27	-11.94
CC1=CC=C2C(=C1)NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711973	0	32	0.0	-11.37	276.76	3.64	-7.73
C=CCSCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711974	0	33	0.0	-11.79	300.54	3.91	-7.88
CCCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711975	0	38	0.0	-12.83	317.98	3.94	-8.89
CCCC(O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711976	0	38	0.0	-12.61	315.79	2.23	-10.38
CC1=CC=C2C(=C1)NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711977	0	32	0.0	-11.37	276.76	3.64	-7.73
C=C1CC(CN2C(=O)NC3=CC(C)=CC=C3S2(=O)=O)C1	REAL250004711978	0	36	0.0	-11.33	304.40	4.65	-6.68
CNC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711979	0	27	0.0	-20.98	265.76	0.15	-20.83
N#CCCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711980	0	30	0.0	-16.93	291.04	4.43	-12.50
C#CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711981	0	22	0.0	-14.15	232.98	2.89	-11.26
COCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711982	0	24	0.0	-13.20	232.16	0.27	-12.93
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCO	REAL250004711983	0	27	0.0	-15.10	260.11	-0.21	-15.31
C=C(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711984	0	27	0.0	-11.78	260.03	3.58	-8.20
CCOCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711985	0	30	0.0	-13.47	280.31	3.10	-10.37
NC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711986	0	24	0.0	-20.80	243.83	-1.33	-22.13
N#CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711987	0	21	0.0	-17.45	226.55	2.12	-15.33
CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711988	0	26	0.0	-12.20	248.69	3.13	-9.07
COC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711989	0	26	0.0	-17.61	261.61	2.65	-14.96
C=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711990	0	24	0.0	-12.53	240.00	2.94	-9.59
CC(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711991	0	29	0.0	-11.73	263.42	3.65	-8.08
N#CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711992	0	27	0.0	-18.81	269.54	3.65	-15.16
N#CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711993	0	24	0.0	-14.77	248.04	2.87	-11.90
C=C(Cl)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711994	0	24	0.0	-13.80	255.14	3.43	-10.37
CC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711995	0	25	0.0	-18.94	250.85	2.50	-16.44
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCO	REAL250004711996	0	24	0.0	-14.23	236.20	-0.20	-14.43
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004711997	0	26	0.0	-14.90	262.07	2.97	-11.93
CC(C)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711998	0	32	0.0	-12.00	287.76	4.41	-7.59
CC(=O)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711999	0	28	0.0	-14.53	271.78	3.02	-11.51
CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712000	0	29	0.0	-12.15	270.18	3.91	-8.24
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC=CCl	REAL250004712001	0	24	0.0	-13.05	256.88	3.54	-9.51
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004712002	0	26	0.0	-15.77	262.09	2.71	-13.06
COCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712003	0	27	0.0	-13.52	258.45	2.14	-11.38
C=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712004	0	24	0.0	-12.53	240.00	2.94	-9.59
NC(=O)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712005	0	27	0.0	-16.19	264.87	-0.83	-17.02
CN(C)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712006	1	31	0.0	-12.06	282.52	1.20	-10.86
COCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712007	0	27	0.0	-13.52	258.45	2.14	-11.38
CC(C)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712008	0	32	0.0	-12.00	287.76	4.41	-7.59
CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712009	0	29	0.0	-12.15	270.18	3.91	-8.24
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004712010	0	33	0.0	-11.75	287.13	4.96	-6.79
COCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712011	0	30	0.0	-14.06	282.36	2.20	-11.86
CCCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712012	0	32	0.0	-12.07	291.69	4.69	-7.38
CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712013	0	29	0.0	-12.15	270.18	3.91	-8.24
CC(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712014	0	29	0.0	-11.73	263.42	3.65	-8.08
CCOCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712015	0	30	0.0	-13.47	280.31	3.10	-10.37
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1C1C=CCCC1	REAL250004712016	0	31	0.0	-12.13	277.70	4.75	-7.38
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC(O)CO	REAL250004712017	0	28	0.0	-17.72	268.69	-2.48	-20.20
N#CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712018	0	21	0.0	-17.45	226.55	2.12	-15.33
CCC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712019	0	28	0.0	-18.95	271.16	3.34	-15.61
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCCO	REAL250004712020	0	30	0.0	-13.82	281.61	0.57	-13.25
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004712021	0	26	0.0	-14.90	262.07	2.97	-11.93
O=C(CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O)C1CC1	REAL250004712022	0	29	0.0	-18.59	281.96	4.11	-14.48
C=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712023	0	24	0.0	-12.53	240.00	2.94	-9.59
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC(F)F	REAL250004712024	0	23	0.0	-16.56	236.16	2.72	-13.84
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCO	REAL250004712025	0	27	0.0	-15.10	260.11	-0.21	-15.31
CC#CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712026	0	25	0.0	-14.83	254.81	3.85	-10.98
C=CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712027	0	30	0.0	-12.31	283.00	4.47	-7.84
CCCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712028	0	32	0.0	-12.07	291.69	4.69	-7.38
C=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712029	0	27	0.0	-12.30	261.50	3.69	-8.61
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCO	REAL250004712030	0	24	0.0	-14.23	236.20	-0.20	-14.43
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004712031	0	33	0.0	-11.75	287.13	4.96	-6.79
COC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712032	0	26	0.0	-17.61	261.61	2.65	-14.96
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004712033	0	30	0.0	-11.94	275.24	4.45	-7.49
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCF	REAL250004712034	0	23	0.0	-12.10	233.78	2.51	-9.59
C=C(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712035	0	27	0.0	-11.78	260.03	3.58	-8.20
CCC(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712036	0	32	0.0	-11.70	281.66	4.28	-7.42
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCF	REAL250004712037	0	26	0.0	-14.04	255.28	3.27	-10.77
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CC1	REAL250004712038	0	27	0.0	-12.39	258.87	3.94	-8.45
C#CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712039	0	25	0.0	-12.79	254.47	3.65	-9.14
N#CC=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712040	0	25	0.0	-17.26	261.16	3.54	-13.72
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC=CCl	REAL250004712041	0	24	0.0	-13.05	256.88	3.54	-9.51
N#CC1(CN2C(=O)C3=C(Cl)C=CC=C3S2(=O)=O)CC1	REAL250004712042	0	28	0.0	-19.87	276.17	4.08	-15.79
COCC#CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712043	0	29	0.0	-16.04	288.44	2.91	-13.13
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CC1	REAL250004712044	0	27	0.0	-12.39	258.87	3.94	-8.45
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004712045	0	33	0.0	-11.75	287.13	4.96	-6.79
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC(F)F	REAL250004712046	0	23	0.0	-16.56	236.16	2.72	-13.84
C=C(CC)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712047	0	30	0.0	-11.67	280.22	4.33	-7.34
CC(C)(O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712048	0	30	0.0	-13.14	270.57	1.09	-12.05
CC#CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712049	0	28	0.0	-13.27	276.30	4.61	-8.66
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCF	REAL250004712050	0	23	0.0	-12.10	233.78	2.51	-9.59
CCC=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712051	0	33	0.0	-12.20	304.27	5.32	-6.88
COC(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712052	0	30	0.0	-12.75	278.67	2.85	-9.90
CCCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712053	0	32	0.0	-12.07	291.69	4.69	-7.38
N#CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712054	0	27	0.0	-18.81	269.54	3.65	-15.16
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004712055	0	33	0.0	-11.75	287.13	4.96	-6.79
COCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712056	0	30	0.0	-14.06	282.36	2.20	-11.86
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004712057	0	33	0.0	-11.75	287.13	4.96	-6.79
COCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712058	0	27	0.0	-13.52	258.45	2.14	-11.38
C=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712059	0	27	0.0	-12.30	261.50	3.69	-8.61
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004712060	0	30	0.0	-12.05	280.30	4.70	-7.35
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004712061	0	30	0.0	-12.05	280.30	4.70	-7.35
C=C(C)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712062	0	30	0.0	-11.98	283.15	4.36	-7.62
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1C1CCOC1	REAL250004712063	0	28	0.0	-12.59	256.95	1.64	-10.95
CC1(CN2C(=O)C3=C(Cl)C=CC=C3S2(=O)=O)CCC1	REAL250004712064	0	33	0.0	-11.34	282.80	4.90	-6.44
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004712065	0	27	0.0	-15.32	268.26	3.21	-12.11
CCOCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712066	0	30	0.0	-13.47	280.31	3.10	-10.37
C#CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712067	0	25	0.0	-12.79	254.47	3.65	-9.14
CC(O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712068	0	27	0.0	-13.46	256.95	0.32	-13.14
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004712069	0	27	0.0	-15.33	266.95	1.88	-13.45
COC(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712070	0	30	0.0	-12.75	278.67	2.85	-9.90
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCCF	REAL250004712071	0	29	0.0	-12.96	276.78	4.05	-8.91
CCOCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712072	0	27	0.0	-13.19	254.02	1.25	-11.94
C=C(C)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712073	0	30	0.0	-11.98	283.15	4.36	-7.62
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004712074	0	27	0.0	-16.12	267.01	1.79	-14.33
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004712075	0	26	0.0	-14.60	260.91	0.49	-14.11
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004712075	1	26	0.0	-17.71	261.02	0.56	-17.15
CC(O)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712076	0	30	0.0	-12.86	280.49	0.63	-12.23
C=CCCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712077	0	33	0.0	-12.29	304.50	5.25	-7.04
CSCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712078	0	24	0.0	-12.06	248.59	2.72	-9.34
C#CCOCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712079	0	26	0.0	-15.38	259.86	1.79	-13.59
COC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712080	0	26	0.0	-17.61	261.61	2.65	-14.96
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004712081	0	27	0.0	-16.12	267.01	1.79	-14.33
CC(C)=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712082	0	30	0.0	-12.55	279.37	4.37	-8.18
C#CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712083	0	28	0.0	-14.19	275.97	4.43	-9.76
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004712084	0	26	0.0	-15.77	262.09	2.71	-13.06
CC(O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712085	0	27	0.0	-13.46	256.95	0.32	-13.14
CCC(O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712086	0	30	0.0	-13.34	277.70	1.15	-12.19
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CCCC1	REAL250004712087	0	31	0.0	-12.15	286.19	5.06	-7.09
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004712088	0	30	0.0	-11.94	275.24	4.45	-7.49
C=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712089	0	27	0.0	-12.30	261.50	3.69	-8.61
C=C(Cl)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712090	0	24	0.0	-13.80	255.14	3.43	-10.37
CC(O)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712091	0	30	0.0	-12.86	280.49	0.63	-12.23
N#CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712092	0	27	0.0	-18.81	269.54	3.65	-15.16
C#CCOCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712093	0	29	0.0	-15.64	286.09	3.63	-12.01
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004712094	0	26	0.0	-19.09	261.72	2.49	-16.60
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004712094	1	26	0.0	-19.38	261.12	2.88	-16.50
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CC=CC1	REAL250004712095	0	31	0.0	-11.98	279.53	5.09	-6.89
CC(C)=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712096	0	33	0.0	-12.02	300.48	5.11	-6.91
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCC1CCC1	REAL250004712097	0	33	0.0	-11.86	296.92	5.21	-6.65
CCCOCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712098	0	30	0.0	-13.05	275.57	2.06	-10.99
CCCOCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712099	0	30	0.0	-13.05	275.57	2.06	-10.99
C=CCOCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712100	0	28	0.0	-13.29	266.98	1.83	-11.46
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCC1CC1	REAL250004712101	0	33	0.0	-12.22	301.80	5.48	-6.74
C=CC=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712102	0	31	0.0	-12.56	296.75	5.12	-7.44
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004712103	0	30	0.0	-11.94	275.24	4.45	-7.49
CC(C#N)=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712104	0	28	0.0	-15.65	278.65	4.06	-11.59
CC[C@@H]1C[C@H]1CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712105	0	33	0.0	-11.99	301.65	5.39	-6.60
CC(F)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712106	0	29	0.0	-12.37	276.04	3.98	-8.39
CC(=O)OCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712107	0	26	0.0	-15.67	255.32	2.67	-13.00
CC(=O)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712108	0	28	0.0	-14.53	271.78	3.02	-11.51
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O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1C(F)CO	REAL250004712111	0	24	0.0	-15.85	237.37	0.37	-15.48
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C=C(Cl)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712115	0	24	0.0	-13.80	255.14	3.43	-10.37
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CC12CC2	REAL250004712116	0	31	0.0	-12.45	291.35	5.43	-7.02
C=C(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712117	0	27	0.0	-11.78	260.03	3.58	-8.20
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC#CC1CC1	REAL250004712118	0	29	0.0	-14.92	286.74	5.43	-9.49
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC(O)CF	REAL250004712119	0	27	0.0	-16.80	263.89	0.69	-16.11
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004712120	0	27	0.0	-15.33	266.95	1.88	-13.45
CC1(CCN2C(=O)C3=C(Cl)C=CC=C3S2(=O)=O)CC1	REAL250004712121	0	33	0.0	-11.98	296.64	5.04	-6.94
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1C=CCC1	REAL250004712122	0	31	0.0	-12.47	279.32	4.83	-7.64
C=CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712123	0	30	0.0	-12.31	283.00	4.47	-7.84
CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712124	0	26	0.0	-12.20	248.69	3.13	-9.07
COCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712125	0	30	0.0	-14.06	282.36	2.20	-11.86
CCC=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712126	0	30	0.0	-12.45	282.77	4.56	-7.89
CC=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712127	0	30	0.0	-12.26	283.21	4.55	-7.71
CC=C(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712128	0	30	0.0	-11.84	279.90	4.37	-7.47
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC#CCO	REAL250004712129	0	26	0.0	-18.18	266.19	0.51	-17.67
C=C(CO)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712130	0	28	0.0	-13.34	269.51	0.43	-12.91
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CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712135	0	38	0.0	-17.83	304.61	0.60	-17.23
CC(C)OCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712136	0	41	0.0	-12.48	315.18	3.96	-8.52
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CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712139	0	38	0.0	-12.67	294.85	3.23	-9.44
CCOC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712140	0	37	0.0	-15.55	300.83	3.18	-12.37
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COC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712142	0	34	0.0	-15.77	278.97	2.26	-13.51
CC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712143	0	37	0.0	-11.70	279.10	3.09	-8.61
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CN(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712145	0	38	0.0	-18.77	301.30	1.66	-17.11
C=C(Cl)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712146	0	32	0.0	-12.03	270.16	3.04	-8.99
CC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712147	0	33	0.0	-16.32	268.20	2.12	-14.20
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CC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712149	0	40	0.0	-12.01	303.80	4.10	-7.91
CC1=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=NO1	REAL250004712150	0	37	0.0	-17.54	300.51	3.24	-14.30
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C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712152	0	37	0.0	-17.56	310.38	1.10	-16.46
CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712153	0	37	0.0	-12.22	286.23	3.60	-8.62
CC1=NOC(CN2C(=O)N3CCCCC3CS2(=O)=O)=C1	REAL250004712154	0	37	0.0	-15.20	299.40	3.26	-11.94
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COCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712157	0	35	0.0	-12.86	273.06	2.27	-10.59
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COCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712159	0	35	0.0	-12.86	273.06	2.27	-10.59
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CC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712161	0	40	0.0	-12.01	303.80	4.10	-7.91
CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712162	0	37	0.0	-12.22	286.23	3.60	-8.62
CCCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712163	0	43	0.0	-12.11	329.23	5.16	-6.95
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CCCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712165	0	43	0.0	-12.11	329.23	5.16	-6.95
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712166	0	40	0.0	-12.12	307.73	4.38	-7.74
CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712167	0	37	0.0	-12.22	286.23	3.60	-8.62
CN1C=CN=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712168	0	38	0.0	-17.10	293.60	3.89	-13.21
CC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712169	0	37	0.0	-11.70	279.10	3.09	-8.61
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CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712171	0	38	0.0	-12.67	294.85	3.23	-9.44
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O=C1N2CCCCC2CS(=O)(=O)N1C1C=CCCC1	REAL250004712173	0	39	0.0	-12.20	293.00	4.36	-7.84
CCC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712174	0	36	0.0	-16.08	288.50	2.95	-13.13
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C[Si](C)(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712176	0	40	0.0	-12.05	305.47	6.63	-5.42
O=C1N(CCOCCO)S(=O)(=O)CC2CCCCN12	REAL250004712177	0	39	0.0	-15.61	306.22	0.09	-15.52
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CC(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712180	0	39	0.0	-15.62	309.37	3.57	-12.05
O=C1N2CCCCC2CS(=O)(=O)N1CCCO	REAL250004712181	0	35	0.0	-14.72	276.16	-0.51	-15.23
CSCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712182	0	38	0.0	-13.52	309.47	4.06	-9.46
CC1=CN=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004712183	0	37	0.0	-18.24	300.99	0.68	-17.56
CN1N=CN=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712184	0	37	0.0	-15.84	291.64	3.48	-12.36
CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)COC1	REAL250004712185	0	39	0.0	-12.04	295.95	1.51	-10.53
CCSCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712186	0	38	0.0	-13.14	309.44	4.15	-8.99
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CC#CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712188	0	33	0.0	-15.00	272.25	3.50	-11.50
C=CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712189	0	38	0.0	-12.19	299.04	4.16	-8.03
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712190	0	40	0.0	-12.12	307.73	4.38	-7.74
C=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712191	0	35	0.0	-12.48	277.55	3.38	-9.10
COC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712192	0	34	0.0	-15.77	278.97	2.26	-13.51
CCOC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712193	0	37	0.0	-15.55	300.83	3.18	-12.37
O=C1N(CC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004712194	0	38	0.0	-11.50	289.03	4.10	-7.40
CCOCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712195	0	41	0.0	-13.70	320.26	2.85	-10.85
O=C1N2CCCCC2CS(=O)(=O)N1CCF	REAL250004712196	0	31	0.0	-12.89	249.83	2.19	-10.70
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O=C1N2CCCCC2CS(=O)(=O)N1CCCF	REAL250004712198	0	34	0.0	-13.38	271.33	2.96	-10.42
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C#CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712200	0	33	0.0	-13.65	270.58	3.34	-10.31
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CSCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712202	0	38	0.0	-13.52	309.47	4.06	-9.46
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COCC#CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712206	0	37	0.0	-16.25	305.89	2.56	-13.69
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C=C(CC)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712208	0	38	0.0	-11.00	291.92	4.09	-6.91
CN1C=C(CN2C(=O)N3CCCCC3CS2(=O)=O)N=N1	REAL250004712209	0	37	0.0	-19.65	300.32	1.56	-18.09
CC#CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712210	0	36	0.0	-14.31	292.40	4.30	-10.01
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712211	0	41	0.0	-13.07	313.11	0.80	-12.27
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O=C1N2CCCCC2CS(=O)(=O)N1CCF	REAL250004712213	0	31	0.0	-12.89	249.83	2.19	-10.70
CCC=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712214	0	41	0.0	-12.34	320.31	5.01	-7.33
COC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712215	0	38	0.0	-13.36	293.79	2.95	-10.41
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712216	0	41	0.0	-13.07	313.11	0.80	-12.27
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712217	0	40	0.0	-12.12	307.73	4.38	-7.74
N#CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712218	0	35	0.0	-16.89	285.59	3.34	-13.55
COCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712219	0	38	0.0	-13.72	298.41	1.89	-11.83
O=C1N(CC2CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004712220	0	41	0.0	-11.59	303.18	4.82	-6.77
COCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712221	0	35	0.0	-12.86	273.06	2.27	-10.59
C=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712222	0	35	0.0	-12.48	277.55	3.38	-9.10
CC(C)(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712223	0	43	0.0	-11.84	319.97	4.50	-7.34
O=C1N(CCC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712224	0	38	0.0	-12.20	296.37	4.39	-7.81
CN1N=CC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712225	0	38	0.0	-14.41	300.34	2.78	-11.63
CC(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712226	0	39	0.0	-15.62	309.37	3.57	-12.05
C=C(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712227	0	38	0.0	-12.29	298.90	4.03	-8.26
O=C(CN1C(=O)N2CCCCC2CS1(=O)=O)C(F)F	REAL250004712228	0	33	0.0	-16.84	280.26	2.38	-14.46
CN1C=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004712229	0	38	0.0	-17.46	306.09	2.79	-14.67
CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712230	0	38	0.0	-12.67	294.85	3.23	-9.44
C#CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712231	0	33	0.0	-13.65	270.58	3.34	-10.31
COCC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712232	0	37	0.0	-18.94	301.24	2.31	-16.63
COCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712233	0	41	0.0	-13.35	319.91	2.67	-10.68
CC(C)(C#N)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712234	0	41	0.0	-14.95	319.25	4.12	-10.83
O=C1N2CCCCC2CS(=O)(=O)N1CCCCF	REAL250004712235	0	37	0.0	-13.07	292.82	3.74	-9.33
CCOCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712236	0	35	0.0	-13.37	273.66	0.63	-12.74
C=C(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712237	0	38	0.0	-12.29	298.90	4.03	-8.26
O=C1N2CCCCC2CS(=O)(=O)N1CCCCCF	REAL250004712238	0	40	0.0	-13.39	314.32	4.52	-8.87
CCOC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712239	0	37	0.0	-15.55	300.83	3.18	-12.37
O=C1N(CCC2=CON=C2)S(=O)(=O)CC2CCCCN12	REAL250004712240	0	37	0.0	-14.23	300.15	3.27	-10.96
CC(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712241	0	38	0.0	-13.25	296.60	0.31	-12.94
C=CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712242	0	41	0.0	-12.24	320.54	4.94	-7.30
CSCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712243	0	32	0.0	-12.39	264.28	2.39	-10.00
CC1=NC(CN2C(=O)N3CCCCC3CS2(=O)=O)=CO1	REAL250004712244	0	37	0.0	-16.19	300.63	0.44	-15.75
CC1=NOC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712245	0	37	0.0	-12.27	291.27	3.06	-9.21
C=CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712246	0	39	0.0	-12.68	307.75	3.82	-8.86
CN1N=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004712247	0	37	0.0	-18.46	297.92	1.59	-16.87
COC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712248	0	34	0.0	-15.77	278.97	2.26	-13.51
CC(C)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712249	0	38	0.0	-12.46	295.70	3.98	-8.48
C#CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712250	0	36	0.0	-13.74	292.02	4.12	-9.62
CCCC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712251	0	39	0.0	-15.90	310.02	3.71	-12.19
CN1N=NC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712252	0	37	0.0	-13.77	288.63	1.39	-12.38
CN(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712253	0	38	0.0	-18.77	301.30	1.66	-17.11
O=C1N(CC2=NOC=C2)S(=O)(=O)CC2CCCCN12	REAL250004712254	0	34	0.0	-15.15	278.88	2.41	-12.74
CC1=NOC(CN2C(=O)N3CCCCC3CS2(=O)=O)=C1	REAL250004712255	0	37	0.0	-15.20	299.40	3.26	-11.94
CN1N=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004712256	0	37	0.0	-18.46	297.92	1.59	-16.87
CC(C)CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712257	0	43	0.0	-12.01	325.30	4.90	-7.11
CCC(CN1C(=O)N2CCCCC2CS1(=O)=O)OC	REAL250004712258	0	41	0.0	-13.07	310.58	3.62	-9.45
O=C1N(C[C@@H]2C[C@H](O)C2)S(=O)(=O)CC2CCCCN12	REAL250004712259	0	39	0.0	-14.28	298.33	0.96	-13.32
O=C1N(CC2=CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004712260	0	39	0.0	-11.46	297.79	4.73	-6.73
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712261	0	41	0.0	-13.07	313.11	0.80	-12.27
O=C1N(CC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004712262	0	38	0.0	-11.50	289.03	4.10	-7.40
C=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712263	0	35	0.0	-12.48	277.55	3.38	-9.10
O=C1N(CCOCCO)S(=O)(=O)CC2CCCCN12	REAL250004712264	0	39	0.0	-15.61	306.22	0.09	-15.52
C=C(Cl)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712265	0	32	0.0	-12.03	270.16	3.04	-8.99
CCC(CC)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712266	0	43	0.0	-11.23	314.35	4.98	-6.25
CC(=O)OCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712267	0	37	0.0	-15.91	296.34	3.68	-12.23
CC(C)C(O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712268	0	41	0.0	-11.70	308.33	2.18	-9.52
CC(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712269	0	38	0.0	-13.25	296.60	0.31	-12.94
N#CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712270	0	35	0.0	-16.89	285.59	3.34	-13.55
C#CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712271	0	37	0.0	-14.36	300.63	3.78	-10.58
O=C1N(CC2CC=CC2)S(=O)(=O)CC2CCCCN12	REAL250004712272	0	39	0.0	-11.84	294.86	4.65	-7.19
CC(C)=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712273	0	41	0.0	-12.33	316.94	4.82	-7.51
O=C1N(CCC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004712274	0	41	0.0	-12.76	310.85	5.18	-7.58
CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)COC1	REAL250004712275	0	39	0.0	-12.04	295.95	1.51	-10.53
CC1=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=NO1	REAL250004712276	0	37	0.0	-17.54	300.51	3.24	-14.30
CC1=NC=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004712277	0	37	0.0	-15.68	299.62	0.67	-15.01
O=C1N(CC2CC3CC3C2)S(=O)(=O)CC2CCCCN12	REAL250004712278	0	42	0.0	-11.67	314.41	5.58	-6.09
CC(Cl)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712279	0	35	0.0	-12.37	292.76	3.88	-8.49
CC1=CN=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004712280	0	37	0.0	-18.24	300.99	0.68	-17.56
CCCOCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712281	0	38	0.0	-13.31	295.70	1.44	-11.87
CC(C)SCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712282	0	38	0.0	-12.08	303.33	3.87	-8.21
O=C1N(CCCC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712283	0	41	0.0	-12.83	315.75	5.45	-7.38
CC1=NOC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712284	0	37	0.0	-12.27	291.27	3.06	-9.21
C=CC=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712285	0	39	0.0	-12.58	312.80	4.81	-7.77
CN(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712286	0	38	0.0	-18.77	301.30	1.66	-17.11
O=C1N(CC2=NOCC2)S(=O)(=O)CC2CCCCN12	REAL250004712287	0	36	0.0	-16.95	289.37	1.87	-15.08
CC1=CON=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712288	0	37	0.0	-14.47	294.57	3.06	-11.41
CC(C#N)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712289	0	36	0.0	-14.20	296.26	3.76	-10.44
O=C1N(CCOC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712290	0	39	0.0	-14.47	306.57	3.73	-10.74
CC(F)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712291	0	37	0.0	-13.10	292.09	3.66	-9.44
O=C1N2CCCCC2CS(=O)(=O)N1C(F)CO	REAL250004712292	0	32	0.0	-16.93	253.23	-0.65	-17.58
C=C(C)CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712293	0	41	0.0	-12.14	320.40	4.82	-7.32
CC1=CON=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712294	0	37	0.0	-14.47	294.57	3.06	-11.41
O=C1N2CCCCC2CS(=O)(=O)N1CCOC(F)F	REAL250004712295	0	35	0.0	-13.69	284.66	2.63	-11.06
O=C1N(CCOC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712296	0	39	0.0	-14.47	306.57	3.73	-10.74
O=C1N(CC2=NON=C2)S(=O)(=O)CC2CCCCN12	REAL250004712297	0	33	0.0	-14.87	274.93	1.11	-13.76
CN1C=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004712298	0	38	0.0	-17.46	306.09	2.79	-14.67
CCC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712299	0	43	0.0	-11.89	322.03	4.76	-7.13
O=C1N(CC2CC23CC3)S(=O)(=O)CC2CCCCN12	REAL250004712300	0	39	0.0	-12.32	308.90	5.08	-7.24
O=C1N(CC#CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712301	0	37	0.0	-15.01	304.18	5.08	-9.93
O=C1N(CC2CCCO2)S(=O)(=O)CC2CCCCN12	REAL250004712302	0	39	0.0	-12.95	296.60	3.47	-9.48
O=C1N2CCCCC2CS(=O)(=O)N1COCC(F)F	REAL250004712303	0	35	0.0	-15.99	287.21	0.96	-15.03
C=CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712304	0	39	0.0	-12.68	307.75	3.82	-8.86
CC1(CCN2C(=O)N3CCCCC3CS2(=O)=O)CC1	REAL250004712305	0	41	0.0	-12.12	312.75	4.72	-7.40
C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712306	0	37	0.0	-17.56	310.38	1.10	-16.46
O=C1N(CC2CC(F)C2)S(=O)(=O)CC2CCCCN12	REAL250004712307	0	38	0.0	-13.22	292.02	4.60	-8.62
C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712308	0	37	0.0	-17.56	310.38	1.10	-16.46
O=C1N(CC2C=CCC2)S(=O)(=O)CC2CCCCN12	REAL250004712309	0	39	0.0	-12.32	295.13	4.37	-7.95
C=CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712310	0	38	0.0	-12.19	299.04	4.16	-8.03
COCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712311	0	38	0.0	-13.72	298.41	1.89	-11.83
CC(=O)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712312	0	35	0.0	-14.53	291.14	2.01	-12.52
O=C1N(CC2CC2(F)F)S(=O)(=O)CC2CCCCN12	REAL250004712313	0	35	0.0	-12.81	289.44	3.76	-9.05
O=C1N2CCCCC2CS(=O)(=O)N1CC1C=CCCC1	REAL250004712314	0	42	0.0	-11.54	311.34	4.98	-6.56
CCC=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712315	0	38	0.0	-12.24	300.31	4.22	-8.02
O=C1N(CC2CC3(CC3)C2)S(=O)(=O)CC2CCCCN12	REAL250004712316	0	42	0.0	-11.59	320.48	5.61	-5.98
CC=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712317	0	38	0.0	-12.48	299.25	4.24	-8.24
CN1C=NN=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712318	0	37	0.0	-17.79	292.44	4.08	-13.71
N#CSCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712319	0	33	0.0	-13.86	287.73	2.93	-10.93
O=C1N(CC#CCO)S(=O)(=O)CC2CCCCN12	REAL250004712320	0	34	0.0	-17.90	283.64	0.16	-17.74
C=C(CO)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712321	0	36	0.0	-12.41	280.75	0.20	-12.21
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712322	0	35	0.0	-12.66	275.37	3.66	-9.00
C=CCSCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712323	0	36	0.0	-12.57	300.02	3.93	-8.64
CCCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712324	0	41	0.0	-12.47	316.34	4.03	-8.44
O=C1N(CC2=CC=NC=N2)S(=O)(=O)CC2CCCCN12	REAL250004712325	0	36	0.0	-15.91	293.37	3.08	-12.83
CCCC(O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712326	0	41	0.0	-11.82	313.22	2.43	-9.39
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712327	0	35	0.0	-12.66	275.37	3.66	-9.00
C=C1CC(CN2C(=O)N3CCCCC3CS2(=O)=O)C1	REAL250004712328	0	39	0.0	-12.25	300.46	4.89	-7.36
O=C1C2=CC=CC=C2S(=O)(=O)N1CCSC1COC1	REAL250004712329	0	32	0.0	-12.36	297.08	2.53	-9.83
CN1C(=O)C2=CC=CC(Br)=C2S1(=O)=O	REAL250004712330	0	20	0.0	-11.28	212.30	1.55	-9.73
CCN1C(=O)C2=CC=CC(Br)=C2S1(=O)=O	REAL250004712331	0	23	0.0	-11.11	234.24	2.47	-8.64
CN1C(=O)C2=CC=CC(Br)=C2S1(=O)=O	REAL250004712332	0	20	0.0	-11.28	212.30	1.55	-9.73
CN1C(=O)C2=CC=CC(Br)=C2S1(=O)=O	REAL250004712333	0	20	0.0	-11.28	212.30	1.55	-9.73
CCN1C(=O)C2=CC=CC(Br)=C2S1(=O)=O	REAL250004712334	0	23	0.0	-11.11	234.24	2.47	-8.64
CC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712335	0	34	0.0	-11.80	283.48	1.57	-10.23
NC(=O)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712336	0	30	0.0	-27.47	266.62	-3.75	-31.22
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1=CC=CC=C1	REAL250004712337	0	36	0.0	-12.88	303.14	2.31	-10.57
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712338	0	30	0.0	-16.07	266.55	-4.37	-20.44
CNC(=O)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712339	0	33	0.0	-27.54	288.62	-2.33	-29.87
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=CN1	REAL250004712340	0	32	0.0	-17.58	281.42	0.49	-17.09
CCCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712341	0	38	0.0	-17.98	317.69	-0.18	-18.16
CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712342	0	32	0.0	-16.87	274.48	-1.73	-18.60
C=CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712343	0	33	0.0	-17.81	287.51	-1.16	-18.97
CC(C)(C)OC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712344	0	37	0.0	-13.46	303.75	1.96	-11.50
CC(C)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712345	0	35	0.0	-11.24	289.06	0.51	-10.73
CN1C=CC(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712346	0	35	0.0	-17.47	304.98	2.46	-15.01
N#CCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712347	0	33	0.0	-24.29	295.33	-1.23	-25.52
N#CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712348	0	33	0.0	-13.32	295.25	3.06	-10.26
CC(C)OC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712349	0	34	0.0	-15.29	291.15	1.56	-13.73
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004712350	0	36	0.0	-18.85	298.82	0.66	-18.19
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=CC=C1	REAL250004712351	0	34	0.0	-16.44	295.12	2.68	-13.76
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004712352	0	38	0.0	-9.43	291.72	2.81	-6.62
CCCCOC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712353	0	37	0.0	-14.80	313.92	2.44	-12.36
CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712354	0	35	0.0	-11.90	287.09	3.68	-8.22
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004712355	0	32	0.0	-12.15	273.82	2.88	-9.27
CCOC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712356	0	31	0.0	-13.98	270.78	0.86	-13.12
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712357	0	33	0.0	-12.13	295.29	3.08	-9.05
CC1=CC=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712358	0	38	0.0	-11.87	310.30	4.14	-7.73
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004712360	0	32	0.0	-11.36	280.83	2.75	-8.61
CN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712361	0	32	0.0	-18.82	270.97	-0.66	-19.48
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712362	0	35	0.0	-10.50	295.85	3.36	-7.14
CC(C)CNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712363	0	38	0.0	-17.75	315.07	-0.20	-17.95
CCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712364	0	35	0.0	-16.82	295.98	-0.98	-17.80
CCN(CC)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712365	0	38	0.0	-16.79	312.61	1.27	-15.52
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004712366	0	38	0.0	-11.48	317.56	4.23	-7.25
COC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712367	0	36	0.0	-12.57	303.92	1.98	-10.59
CC(C)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712368	0	35	0.0	-16.94	295.18	-0.91	-17.85
CCC(C)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712369	0	38	0.0	-16.75	315.81	0.05	-16.70
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CS1	REAL250004712370	0	31	0.0	-12.48	281.00	0.40	-12.08
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCO1	REAL250004712371	0	36	0.0	-11.36	287.06	1.55	-9.81
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC1(Cl)Cl	REAL250004712372	0	29	0.0	-9.95	279.26	2.26	-7.69
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)NC1CC1	REAL250004712373	0	33	0.0	-16.87	284.60	-0.86	-17.73
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712374	0	35	0.0	-10.52	295.83	3.35	-7.17
C=C(Cl)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712375	0	26	0.0	-10.95	241.87	0.71	-10.24
CC1=CC(C)=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712376	0	38	0.0	-10.47	317.23	4.01	-6.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004712377	0	32	0.0	-10.37	280.80	2.76	-7.61
CC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712378	0	36	0.0	-15.67	295.71	1.62	-14.05
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004712379	0	28	0.0	-13.26	249.42	0.26	-13.00
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004712380	0	32	0.0	-11.36	280.83	2.75	-8.61
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712381	0	31	0.0	-14.06	271.37	0.83	-13.23
NC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NC(N)=N1	REAL250004712382	0	33	0.0	-14.59	289.75	0.15	-14.44
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004712383	0	33	0.0	-11.74	271.17	-0.09	-11.83
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712384	0	35	0.0	-10.52	295.83	3.35	-7.17
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712385	0	31	0.0	-17.74	280.47	-1.21	-18.95
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=CC=C1	REAL250004712386	0	34	0.0	-16.44	295.12	2.68	-13.76
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC(F)(F)F	REAL250004712387	0	28	0.0	-9.83	254.27	0.80	-9.03
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712388	0	31	0.0	-13.65	271.37	0.87	-12.78
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712389	0	30	0.0	-14.92	266.02	-1.78	-16.70
COC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712391	0	36	0.0	-11.48	297.25	3.28	-8.20
N#CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712392	0	33	0.0	-13.32	295.25	3.06	-10.26
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004712393	0	28	0.0	-14.27	249.44	-0.00	-14.27
N#CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712394	0	33	0.0	-14.84	283.13	3.12	-11.72
CN1C=CC=C1C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712395	0	35	0.0	-16.33	299.38	2.24	-14.09
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004712396	0	33	0.0	-11.74	271.17	-0.09	-11.83
CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712397	0	35	0.0	-11.90	287.09	3.68	-8.22
CCC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712398	0	33	0.0	-16.82	288.17	-3.61	-20.43
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712399	0	30	0.0	-14.05	266.00	-1.69	-15.74
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)N1CCC1	REAL250004712400	0	33	0.0	-20.05	282.46	-0.12	-20.17
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)NCC1CC1	REAL250004712401	0	36	0.0	-17.93	306.26	-0.16	-18.09
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712402	0	33	0.0	-13.90	287.46	-1.08	-14.98
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004712403	0	34	0.0	-16.50	290.46	0.35	-16.15
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004712404	0	31	0.0	-12.87	269.41	0.87	-12.00
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004712405	0	28	0.0	-12.41	259.07	-0.31	-12.72
CCN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712406	0	35	0.0	-18.78	292.79	0.36	-18.42
CCCCC(CC)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712407	0	43	0.0	-8.94	325.36	4.06	-4.88
CCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712408	0	37	0.0	-9.72	300.65	2.77	-6.95
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004712409	0	35	0.0	-9.46	274.15	2.23	-7.23
CCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712410	0	37	0.0	-9.72	300.65	2.77	-6.95
CCCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712411	0	43	0.0	-9.68	343.65	4.33	-5.35
CCCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712412	0	43	0.0	-9.68	343.65	4.33	-5.35
CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712413	0	40	0.0	-9.69	322.15	3.55	-6.14
CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712414	0	40	0.0	-9.69	322.15	3.55	-6.14
CN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC1=O	REAL250004712415	0	35	0.0	-19.98	298.41	1.46	-18.52
CCOC(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712416	0	37	0.0	-15.04	313.32	2.16	-12.88
CN1C=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712417	0	32	0.0	-14.63	268.30	1.04	-13.59
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004712418	0	31	0.0	-12.87	269.41	0.87	-12.00
CCCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712419	0	38	0.0	-11.32	310.25	2.11	-9.21
CC1=C(C)OC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712420	0	34	0.0	-15.16	293.02	-1.16	-16.32
C=C(Br)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712421	0	26	0.0	-10.70	245.35	0.81	-9.89
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1C=CC=N1	REAL250004712422	0	32	0.0	-13.40	276.95	0.67	-12.73
CN(C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712423	0	36	0.0	-17.56	298.96	0.80	-16.76
N#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712424	0	30	0.0	-17.84	273.82	-2.01	-19.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004712425	0	34	0.0	-14.52	297.65	-0.23	-14.75
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004712426	0	34	0.0	-15.70	297.95	-2.71	-18.41
CCC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712427	0	33	0.0	-14.44	287.51	-1.02	-15.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004712428	0	32	0.0	-10.37	280.80	2.76	-7.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004712429	0	32	0.0	-12.15	273.82	2.88	-9.27
O=C1[C@@H]2CCCN2S(=O)(=O)N1C1C=CCCC1	REAL250004712430	0	33	0.0	-9.80	264.97	2.05	-7.75
CN1N=NN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712431	0	30	0.0	-16.95	258.21	-1.30	-18.25
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004712432	0	35	0.0	-18.78	293.62	2.25	-16.53
CC(C)(C)OC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712433	0	37	0.0	-13.46	303.75	1.96	-11.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1C=NC=N1	REAL250004712434	0	31	0.0	-14.85	271.66	2.09	-12.76
C[Si](C)(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712435	0	34	0.0	-10.02	280.45	4.16	-5.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004712436	0	38	0.0	-9.43	291.72	2.81	-6.62
CC1=NON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712437	0	30	0.0	-15.05	259.92	-0.80	-15.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCCO	REAL250004712438	0	33	0.0	-13.79	278.62	-2.58	-16.37
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004712439	0	28	0.0	-13.26	249.42	0.26	-13.00
CC1=CC(C)=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712440	0	38	0.0	-10.47	317.23	4.01	-6.46
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712441	0	31	0.0	-16.18	269.40	1.38	-14.80
CC(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712442	0	33	0.0	-14.93	279.24	1.22	-13.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004712443	0	36	0.0	-10.55	282.84	0.43	-10.12
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004712444	0	28	0.0	-14.43	257.50	0.92	-13.51
CCC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712445	0	38	0.0	-10.25	317.36	4.13	-6.12
CS(=O)(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712446	0	34	0.0	-22.31	299.65	-2.02	-24.33
COC(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712447	0	34	0.0	-15.86	291.62	1.24	-14.62
CC(C)C1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712448	0	37	0.0	-14.09	314.14	-0.33	-14.42
CSCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712449	0	32	0.0	-11.80	280.89	1.67	-10.13
COCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712450	0	38	0.0	-11.57	312.81	1.05	-10.52
CC(C)N1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712451	0	38	0.0	-14.75	317.49	1.78	-12.97
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712452	0	31	0.0	-14.58	271.86	-1.76	-16.34
CN1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712453	0	31	0.0	-14.25	264.08	0.93	-13.32
C=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(=O)OCC	REAL250004712454	0	35	0.0	-13.13	299.22	2.67	-10.46
CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)COC1	REAL250004712455	0	33	0.0	-10.35	263.77	0.04	-10.31
CCSCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712456	0	32	0.0	-9.90	280.86	1.76	-8.14
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOC1	REAL250004712457	0	33	0.0	-10.37	265.54	-0.33	-10.70
CC(C)OCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712458	0	38	0.0	-11.71	311.96	1.21	-10.50
CC1=CC=CC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712459	0	38	0.0	-9.51	292.96	3.87	-5.64
CON(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712460	0	33	0.0	-16.10	284.91	-0.73	-16.83
CC1=CSC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712461	0	31	0.0	-12.12	280.99	0.42	-11.70
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004712462	0	36	0.0	-10.55	282.84	0.43	-10.12
CN1C=C(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004712463	0	34	0.0	-17.88	300.10	0.59	-17.29
CCC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712464	0	34	0.0	-14.15	293.34	-0.97	-15.12
CCOC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712466	0	31	0.0	-13.98	270.78	0.86	-13.12
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCCC1	REAL250004712467	0	37	0.0	-15.01	302.05	2.52	-12.49
COC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712468	0	35	0.0	-13.23	301.62	-0.65	-13.88
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCCCO	REAL250004712469	0	41	0.0	-12.30	333.58	0.21	-12.09
CCOCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712470	0	35	0.0	-11.77	291.69	0.47	-11.30
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCC1	REAL250004712471	0	38	0.0	-9.58	300.37	3.04	-6.54
COCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712472	0	36	0.0	-13.17	300.88	-0.20	-13.37
CC(C)(C#N)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712473	0	38	0.0	-12.96	312.18	2.51	-10.45
CS(=O)(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712474	0	34	0.0	-22.31	299.65	-2.02	-24.33
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1(CO)COC1	REAL250004712475	0	34	0.0	-12.93	276.88	-2.76	-15.69
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCOC1	REAL250004712476	0	36	0.0	-10.94	283.20	0.46	-10.48
CCC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712477	0	37	0.0	-12.02	304.56	2.29	-9.73
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NN1C	REAL250004712478	0	35	0.0	-15.36	296.81	0.86	-14.50
COCCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712479	0	34	0.0	-15.23	292.13	-0.31	-15.54
O=C1OCCC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712480	0	35	0.0	-16.58	291.32	1.53	-15.05
COC1=NC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712481	0	35	0.0	-12.55	294.72	0.53	-12.02
CSCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712482	0	32	0.0	-11.80	280.89	1.67	-10.13
CC(C)(C)OCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712484	0	41	0.0	-11.62	325.99	1.60	-10.02
N#CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712485	0	30	0.0	-15.03	263.88	1.40	-13.63
CN1N=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712486	0	32	0.0	-12.84	268.33	0.19	-12.65
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712487	0	31	0.0	-11.38	281.15	0.64	-10.74
COC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC=N1	REAL250004712488	0	35	0.0	-12.96	301.64	-0.61	-13.57
COCC#CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712489	0	31	0.0	-13.70	275.69	0.21	-13.49
CN(C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712490	0	36	0.0	-17.56	298.96	0.80	-16.76
COCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712491	0	36	0.0	-13.17	300.88	-0.20	-13.37
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004712492	0	28	0.0	-11.92	259.19	-0.17	-12.09
N#CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC=N1	REAL250004712493	0	32	0.0	-13.96	290.42	1.21	-12.75
CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712494	0	40	0.0	-9.69	322.15	3.55	-6.14
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004712495	0	36	0.0	-18.85	298.82	0.66	-18.19
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)NCC1CC1	REAL250004712496	0	36	0.0	-17.93	306.26	-0.16	-18.09
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=C(C2CC2)ON=C1	REAL250004712497	0	35	0.0	-13.72	302.01	2.66	-11.06
COC(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712498	0	34	0.0	-15.86	291.62	1.24	-14.62
CN(C)C(=O)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712499	0	36	0.0	-15.80	305.22	-0.09	-15.89
CC1=CC(F)=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712500	0	35	0.0	-12.18	295.53	3.56	-8.62
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004712501	0	32	0.0	-10.37	280.80	2.76	-7.61
CC1=CC=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712502	0	34	0.0	-12.30	280.02	1.55	-10.75
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712503	0	30	0.0	-14.43	275.64	-0.51	-14.94
O=C1[C@@H]2CCCN2S(=O)(=O)N1CN1CCCCC1=O	REAL250004712504	0	36	0.0	-15.60	290.06	1.53	-14.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004712505	0	33	0.0	-12.92	282.80	0.93	-11.99
CC(C)COC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712506	0	37	0.0	-14.90	312.52	2.32	-12.58
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004712507	0	35	0.0	-11.43	302.46	3.51	-7.92
CC(C)(C)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712508	0	38	0.0	-11.19	301.61	1.63	-9.56
CC(C)C1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=CO1	REAL250004712509	0	37	0.0	-12.72	303.24	-0.34	-13.06
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004712510	0	36	0.0	-12.63	307.29	0.02	-12.61
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712511	0	31	0.0	-12.13	281.15	0.62	-11.51
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712512	0	33	0.0	-12.13	295.29	3.08	-9.05
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1C=CC=CC1=O	REAL250004712513	0	35	0.0	-20.08	299.71	1.77	-18.31
CC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712514	0	33	0.0	-14.82	286.10	0.57	-14.25
CN1C=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=N1	REAL250004712515	0	31	0.0	-18.00	271.26	-0.81	-18.81
C=CCCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712516	0	34	0.0	-15.19	292.78	1.95	-13.24
CC1=NOC(C)=C1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712517	0	37	0.0	-12.55	313.05	2.22	-10.33
COC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712518	0	36	0.0	-12.57	303.92	1.98	-10.59
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=C1	REAL250004712519	0	32	0.0	-13.77	290.31	1.27	-12.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004712520	0	35	0.0	-14.30	303.47	-0.16	-14.46
C=CCCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712521	0	34	0.0	-15.19	292.78	1.95	-13.24
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCOC1	REAL250004712522	0	35	0.0	-15.64	292.89	-0.08	-15.72
CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712523	0	41	0.0	-9.24	306.72	3.18	-6.06
CC1CCCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712524	0	41	0.0	-9.20	306.43	3.17	-6.03
CC(C)(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712525	0	35	0.0	-10.30	284.55	-1.55	-11.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOC1	REAL250004712526	0	33	0.0	-10.37	265.54	-0.33	-10.70
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCCC1	REAL250004712528	0	41	0.0	-9.36	302.67	3.22	-6.14
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC1CC1	REAL250004712529	0	36	0.0	-11.40	300.46	1.33	-10.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004712530	0	31	0.0	-11.07	275.61	0.97	-10.10
COC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712531	0	36	0.0	-11.58	303.96	1.99	-9.59
CC(C)(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712532	0	35	0.0	-10.30	284.55	-1.55	-11.85
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1C	REAL250004712533	0	38	0.0	-10.78	312.84	3.88	-6.90
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004712534	0	35	0.0	-12.03	301.36	3.48	-8.55
CC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712535	0	34	0.0	-12.78	290.91	1.53	-11.25
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004712536	0	34	0.0	-13.54	302.09	4.18	-9.36
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCO1	REAL250004712537	0	36	0.0	-11.18	292.45	0.76	-10.42
CC(C)(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712538	0	40	0.0	-9.44	312.78	2.89	-6.55
N#CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712539	0	33	0.0	-14.84	283.13	3.12	-11.72
COC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712540	0	38	0.0	-10.65	299.45	0.50	-10.15
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004712541	0	32	0.0	-15.82	280.26	0.83	-14.99
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004712542	0	35	0.0	-9.46	274.15	2.23	-7.23
CCC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712543	0	38	0.0	-11.56	306.61	4.26	-7.30
CC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712544	0	37	0.0	-9.37	291.23	2.09	-7.28
CC1=CC(F)=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712545	0	35	0.0	-12.18	295.53	3.56	-8.62
CCC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712546	0	38	0.0	-10.14	317.30	4.12	-6.02
CC1=CC=C(F)C=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712547	0	35	0.0	-12.99	295.29	3.54	-9.45
CN1N=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712548	0	32	0.0	-12.84	268.33	0.19	-12.65
CC(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712549	0	33	0.0	-14.93	279.24	1.22	-13.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1OCCO1	REAL250004712550	0	34	0.0	-12.25	283.55	-0.67	-12.92
CC(C)SCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712551	0	35	0.0	-9.95	298.97	2.41	-7.54
CC(C)(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712552	0	40	0.0	-9.44	312.78	2.89	-6.55
COC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=N1	REAL250004712553	0	34	0.0	-15.36	296.60	-1.98	-17.34
O=C1NCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712554	0	31	0.0	-21.68	265.74	-2.81	-24.49
CC(C#N)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712555	0	33	0.0	-15.98	288.30	0.21	-15.77
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(F)F	REAL250004712556	0	27	0.0	-15.63	250.23	0.06	-15.57
CC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712557	0	34	0.0	-11.80	283.48	1.57	-10.23
COC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712558	0	37	0.0	-13.37	303.89	0.06	-13.31
CC(C)(C)SCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712559	0	38	0.0	-9.87	315.73	2.87	-7.00
CN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712560	0	32	0.0	-15.21	277.28	0.40	-14.81
C=CCN1CCC(N2C(=O)[C@@H]3CCCN3S2(=O)=O)C1=O	REAL250004712561	0	37	0.0	-17.04	304.74	1.25	-15.79
C=CCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712562	0	38	0.0	-9.96	313.47	3.33	-6.63
O=C(CC1CC1)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712563	0	34	0.0	-15.67	289.43	2.16	-13.51
CC(C)N1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712564	0	37	0.0	-12.99	303.90	2.72	-10.27
CC(C)CC(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712565	0	40	0.0	-9.14	307.27	2.86	-6.28
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCC1	REAL250004712566	0	34	0.0	-15.98	285.44	1.91	-14.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CCCC1	REAL250004712567	0	39	0.0	-11.18	313.43	1.85	-9.33
COC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712568	0	37	0.0	-13.37	303.89	0.06	-13.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004712569	0	31	0.0	-11.95	275.83	0.94	-11.01
CC(C)(C#N)CCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712570	0	41	0.0	-15.09	333.65	3.29	-11.80
CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712571	0	36	0.0	-11.91	289.89	1.53	-10.38
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCCC1	REAL250004712572	0	37	0.0	-15.01	302.05	2.52	-12.49
COCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712573	0	31	0.0	-18.54	271.19	-0.02	-18.56
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712574	0	30	0.0	-14.05	266.00	-1.69	-15.74
CCCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712575	0	43	0.0	-9.68	343.65	4.33	-5.35
COCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712576	0	36	0.0	-13.17	300.88	-0.20	-13.37
CC1=NC(C)=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712577	0	34	0.0	-13.75	285.95	-1.22	-14.97
CCCN1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712578	0	37	0.0	-13.63	308.72	2.55	-11.08
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712579	0	30	0.0	-16.07	266.55	-4.37	-20.44
CC1(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712580	0	34	0.0	-14.53	286.97	1.77	-12.76
CCN1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712581	0	34	0.0	-13.91	285.89	1.79	-12.12
CN1N=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712582	0	30	0.0	-16.33	266.18	-1.53	-17.86
CC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712583	0	36	0.0	-15.67	295.71	1.62	-14.05
COCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712584	0	35	0.0	-10.76	291.33	0.28	-10.48
CC(C)(C#N)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712585	0	35	0.0	-14.43	290.68	1.71	-12.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCF	REAL250004712586	0	31	0.0	-10.59	264.25	1.35	-9.24
CC(C)SCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712587	0	35	0.0	-9.95	298.97	2.41	-7.54
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004712588	0	27	0.0	-12.16	253.16	-0.67	-12.83
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004712589	0	27	0.0	-14.77	253.09	-0.94	-15.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCF	REAL250004712590	0	34	0.0	-11.56	285.72	2.12	-9.44
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CN=CC=N1	REAL250004712591	0	32	0.0	-17.08	286.53	-0.79	-17.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004712592	0	37	0.0	-13.02	294.73	1.93	-11.09
CN1N=NC=C1C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712593	0	33	0.0	-18.58	290.50	-0.79	-19.37
CN1N=CC(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712594	0	33	0.0	-16.73	294.84	-0.99	-17.72
CCOC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712595	0	39	0.0	-10.37	317.23	1.71	-8.66
CCOC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712596	0	31	0.0	-13.98	270.78	0.86	-13.12
CC1(C)OCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712597	0	37	0.0	-12.26	304.18	0.05	-12.21
CCN1N=NC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712598	0	37	0.0	-13.91	301.78	0.51	-13.40
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004712599	0	27	0.0	-12.26	252.17	-1.37	-13.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CON=C1	REAL250004712600	0	31	0.0	-12.76	270.90	0.85	-11.91
CCN1N=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712601	0	37	0.0	-13.79	310.43	0.36	-13.43
CC1=CC=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712602	0	38	0.0	-11.87	310.30	4.14	-7.73
COC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712603	0	34	0.0	-13.60	296.75	-1.58	-15.18
COC(=O)C(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712604	0	37	0.0	-14.50	308.77	1.73	-12.77
CCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712605	0	35	0.0	-16.82	295.98	-0.98	-17.80
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004712606	0	29	0.0	-9.94	264.56	1.63	-8.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1=CON=C1	REAL250004712607	0	34	0.0	-14.05	292.40	1.63	-12.42
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712608	0	34	0.0	-13.16	291.02	1.48	-11.68
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004712609	0	39	0.0	-9.57	311.78	3.68	-5.89
C=CCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712610	0	35	0.0	-9.91	291.97	2.55	-7.36
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004712611	0	29	0.0	-9.71	266.92	1.28	-8.43
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004712612	0	31	0.0	-15.07	275.84	0.81	-14.26
CC(=O)CCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712613	0	39	0.0	-15.99	323.83	2.68	-13.31
CCC1=NC(C)=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712614	0	37	0.0	-13.35	307.39	-0.46	-13.81
N#CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712615	0	33	0.0	-13.32	295.25	3.06	-10.26
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712616	0	30	0.0	-11.98	285.47	2.33	-9.65
CC1=NON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712617	0	30	0.0	-15.05	259.92	-0.80	-15.85
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CO1	REAL250004712618	0	31	0.0	-14.08	271.85	-1.96	-16.04
CC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712619	0	31	0.0	-12.71	264.37	0.66	-12.05
O=C1NCCC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712620	0	36	0.0	-15.72	296.03	-1.26	-16.98
CCC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712621	0	34	0.0	-12.81	291.88	1.68	-11.13
C=CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712622	0	33	0.0	-11.74	280.15	1.10	-10.64
CCC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=C1	REAL250004712623	0	37	0.0	-12.49	312.35	2.27	-10.22
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)SN=N1	REAL250004712624	0	30	0.0	-11.96	267.02	-0.20	-12.16
O=C1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712625	0	32	0.0	-18.47	271.40	1.39	-17.08
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NC=N1	REAL250004712626	0	33	0.0	-13.16	285.88	1.28	-11.88
CN1N=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712627	0	31	0.0	-14.11	271.32	-1.11	-15.22
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004712628	0	27	0.0	-14.77	253.09	-0.94	-15.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004712629	0	32	0.0	-11.52	275.07	1.91	-9.61
CC(C)(C)CC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712630	0	39	0.0	-15.11	311.84	2.51	-12.60
CC(C)C1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CO1	REAL250004712631	0	37	0.0	-13.69	314.16	-0.60	-14.29
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)SC=N1	REAL250004712632	0	31	0.0	-10.90	273.36	0.39	-10.51
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CCC1	REAL250004712633	0	36	0.0	-11.48	295.85	1.17	-10.31
CC(=O)C1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712634	0	33	0.0	-13.55	295.45	0.74	-12.81
CCCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712635	0	33	0.0	-15.23	279.96	1.39	-13.84
CCC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712636	0	39	0.0	-14.64	309.68	2.11	-12.53
CN1N=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712637	0	31	0.0	-15.26	262.79	-1.00	-16.26
CN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712638	0	32	0.0	-18.82	270.97	-0.66	-19.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004712639	0	28	0.0	-14.27	249.44	-0.00	-14.27
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712640	0	31	0.0	-13.65	271.37	0.87	-12.78
CN1N=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712641	0	31	0.0	-14.11	271.32	-1.11	-15.22
CC(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712642	0	37	0.0	-9.64	296.72	2.50	-7.14
COC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712643	0	32	0.0	-13.60	282.38	-1.72	-15.32
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004712644	0	39	0.0	-9.57	311.78	3.68	-5.89
CC1(C)CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712645	0	41	0.0	-9.14	314.41	3.65	-5.49
CC1(C)CCC(N2C(=O)[C@@H]3CCCN3S2(=O)=O)C1=O	REAL250004712646	0	37	0.0	-14.98	299.07	1.68	-13.30
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1(O)CCC1	REAL250004712647	0	36	0.0	-11.17	292.08	-0.70	-11.87
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004712648	0	38	0.0	-12.11	310.54	4.16	-7.95
CCC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712649	0	39	0.0	-14.64	309.68	2.11	-12.53
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC(F)(F)F	REAL250004712650	0	31	0.0	-11.98	275.64	1.59	-10.39
CCC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)OC	REAL250004712651	0	35	0.0	-10.39	282.00	1.02	-9.37
COC(CC(C)C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712652	0	41	0.0	-10.01	321.68	2.42	-7.59
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC1CCC1	REAL250004712653	0	39	0.0	-11.30	316.97	1.88	-9.42
O=C1[C@@H]2CCCN2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004712654	0	33	0.0	-11.02	273.27	-1.68	-12.70
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CCCC1	REAL250004712655	0	33	0.0	-9.55	270.94	2.42	-7.13
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCOC1	REAL250004712656	0	39	0.0	-11.67	313.24	1.32	-10.35
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004712657	0	38	0.0	-12.11	310.54	4.16	-7.95
CC(C)(CCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712658	0	41	0.0	-9.53	315.09	3.35	-6.18
CN1N=CC=C1C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712659	0	34	0.0	-17.79	295.39	0.56	-17.23
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CS1	REAL250004712660	0	32	0.0	-9.97	286.22	2.44	-7.53
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004712661	0	27	0.0	-12.26	252.17	-1.37	-13.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004712662	0	26	0.0	-9.35	258.01	1.33	-8.02
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004712664	0	27	0.0	-12.16	253.16	-0.67	-12.83
O=C1[C@@H]2CCCN2S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004712665	0	29	0.0	-12.62	272.63	1.04	-11.58
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN2CCCC2=C1	REAL250004712666	0	36	0.0	-16.75	300.99	1.20	-15.55
CC(C)(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712667	0	35	0.0	-10.30	284.55	-1.55	-11.85
CN1C=C(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=N1	REAL250004712668	0	33	0.0	-17.77	295.47	-0.81	-18.58
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCCO	REAL250004712669	0	33	0.0	-13.79	278.62	-2.58	-16.37
C=C(Cl)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712670	0	26	0.0	-10.95	241.87	0.71	-10.24
CCC(CC(F)F)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712671	0	37	0.0	-11.22	292.65	2.30	-8.92
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=CS1	REAL250004712672	0	28	0.0	-11.11	259.16	-0.07	-11.18
CCC(CC)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712673	0	37	0.0	-8.96	282.97	2.46	-6.50
CCC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712674	0	40	0.0	-9.42	305.61	2.60	-6.82
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCCO1	REAL250004712675	0	39	0.0	-10.65	310.69	1.57	-9.08
CC(C)(C)SCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712676	0	38	0.0	-9.87	315.73	2.87	-7.00
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004712677	0	26	0.0	-9.35	258.01	1.33	-8.02
CC(=O)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712678	0	31	0.0	-14.36	270.17	0.64	-13.72
CC(C)C(O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712679	0	35	0.0	-11.34	281.69	-0.65	-11.99
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1COCOC1	REAL250004712680	0	34	0.0	-12.29	275.02	-1.05	-13.34
CN1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1=O	REAL250004712681	0	36	0.0	-18.10	292.25	1.56	-16.54
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NC(C)=N1	REAL250004712682	0	36	0.0	-13.49	307.71	1.23	-12.26
CC1CCCCC1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712683	0	41	0.0	-9.12	309.59	3.25	-5.87
CC(C)CC(=O)OCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712684	0	37	0.0	-12.98	298.32	2.08	-10.90
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004712685	0	28	0.0	-11.94	259.26	0.50	-11.44
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCC1	REAL250004712687	0	38	0.0	-9.75	305.82	3.29	-6.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004712688	0	28	0.0	-11.94	259.26	0.50	-11.44
CCCC(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712689	0	43	0.0	-9.58	336.45	3.91	-5.67
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004712690	0	35	0.0	-13.70	301.52	2.36	-11.34
CC1(C)CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712691	0	38	0.0	-9.36	302.79	2.85	-6.51
CCOC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712692	0	39	0.0	-10.32	315.88	2.06	-8.26
C#CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712693	0	31	0.0	-13.79	273.04	1.07	-12.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC=CC1	REAL250004712694	0	33	0.0	-9.65	266.76	2.39	-7.26
CC(C)=CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712695	0	35	0.0	-9.61	288.17	2.43	-7.18
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCC1	REAL250004712696	0	35	0.0	-9.54	284.28	2.51	-7.03
CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)COC1	REAL250004712697	0	33	0.0	-10.35	263.77	0.04	-10.31
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712698	0	31	0.0	-14.06	271.37	0.83	-13.23
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712699	0	30	0.0	-14.43	275.64	-0.51	-14.94
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712700	0	31	0.0	-13.70	271.86	-1.73	-15.43
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2CC2C1	REAL250004712701	0	36	0.0	-9.41	283.23	3.15	-6.26
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=COC=C1	REAL250004712703	0	31	0.0	-20.65	278.58	0.82	-19.83
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712704	0	31	0.0	-14.58	271.86	-1.76	-16.34
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004712705	0	35	0.0	-14.20	303.36	-0.39	-14.59
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=CS1	REAL250004712706	0	27	0.0	-14.29	253.68	-1.23	-15.52
COC(=O)CCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712707	0	37	0.0	-13.26	313.12	2.02	-11.24
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004712708	0	31	0.0	-12.84	275.86	0.85	-11.99
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004712709	0	35	0.0	-12.03	288.24	2.42	-9.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1COC1CCCCC1	REAL250004712710	0	39	0.0	-10.10	303.12	1.22	-8.88
O=C1[C@@H]2CCCN2S(=O)(=O)N1COC1CCOCC1	REAL250004712711	0	37	0.0	-11.13	294.31	-1.18	-12.31
CC(C)SCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712712	0	32	0.0	-10.09	274.26	1.53	-8.56
CC1OCCC1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712713	0	36	0.0	-9.80	286.81	0.70	-9.10
CC1(C)COC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712714	0	39	0.0	-11.51	311.08	1.11	-10.40
CC1=NC=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712715	0	33	0.0	-13.32	277.70	-0.43	-13.75
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1F	REAL250004712716	0	35	0.0	-11.16	301.14	3.39	-7.77
COC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712717	0	36	0.0	-10.61	295.70	0.72	-9.89
CC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(C)(C)C	REAL250004712718	0	40	0.0	-9.00	298.04	2.33	-6.67
CC1(C)COC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712719	0	39	0.0	-11.51	311.08	1.11	-10.40
CC(C(=O)C(C)(C)C)N1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712720	0	39	0.0	-12.50	306.96	3.33	-9.17
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CC1	REAL250004712721	0	35	0.0	-9.91	289.25	2.77	-7.14
CCC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712722	0	38	0.0	-10.25	317.36	4.13	-6.12
CC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712723	0	31	0.0	-12.71	264.37	0.66	-12.05
CC(C)C(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712724	0	38	0.0	-10.16	302.63	-0.53	-10.69
CC1=NSC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712725	0	31	0.0	-12.15	281.01	1.10	-11.05
O=C1OCCN1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712727	0	34	0.0	-19.48	291.00	-0.17	-19.65
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1C=NN=N1	REAL250004712728	0	30	0.0	-17.60	265.42	-0.14	-17.74
CN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712729	0	32	0.0	-18.82	270.97	-0.66	-19.48
CC(C)C(=O)N(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712730	0	38	0.0	-15.21	302.23	1.06	-14.15
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOCC1	REAL250004712731	0	30	0.0	-16.73	259.17	-0.50	-17.23
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712732	0	30	0.0	-13.78	276.45	1.36	-12.42
CC1=CON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712733	0	31	0.0	-13.69	265.60	0.65	-13.04
CN(C)C(=O)OCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712734	0	33	0.0	-15.73	276.16	-0.71	-16.44
O=C(OCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712735	0	32	0.0	-13.79	274.64	1.71	-12.08
CC(F)(F)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712736	0	34	0.0	-13.15	290.12	2.11	-11.04
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC12CCOC2	REAL250004712737	0	37	0.0	-10.92	301.09	1.05	-9.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004712738	0	39	0.0	-9.63	321.17	4.25	-5.38
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712739	0	31	0.0	-11.38	281.15	0.64	-10.74
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CC1	REAL250004712741	0	33	0.0	-11.83	279.07	0.54	-11.29
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=NS1	REAL250004712742	0	31	0.0	-12.25	280.76	1.26	-10.99
N#CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712743	0	39	0.0	-14.70	308.09	2.84	-11.86
CC(F)(F)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712744	0	34	0.0	-13.15	290.12	2.11	-11.04
CC(F)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712745	0	31	0.0	-10.96	263.36	1.28	-9.68
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1(Cl)CC1	REAL250004712746	0	31	0.0	-12.97	284.99	1.77	-11.20
CN1C=CN=C1C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712747	0	34	0.0	-16.78	295.62	1.29	-15.49
COCC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(C)C	REAL250004712748	0	41	0.0	-10.16	314.74	1.42	-8.74
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C(C)N=N1	REAL250004712749	0	36	0.0	-15.79	301.03	1.19	-14.60
CCOCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712750	0	39	0.0	-13.17	322.73	0.77	-12.40
CCC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712751	0	34	0.0	-13.27	293.30	-0.97	-14.24
CC1=CC(C)=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712752	0	37	0.0	-13.10	312.48	2.14	-10.96
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CCOC1	REAL250004712753	0	37	0.0	-12.09	304.42	-0.77	-12.86
CCC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=NO1	REAL250004712754	0	37	0.0	-11.33	304.97	2.30	-9.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004712755	0	28	0.0	-12.41	259.07	-0.31	-12.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004712756	0	42	0.0	-9.35	323.07	4.12	-5.23
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004712757	0	29	0.0	-9.94	264.56	1.63	-8.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCOC1CCC1	REAL250004712758	0	39	0.0	-11.74	318.85	1.86	-9.88
C=C(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712759	0	35	0.0	-10.14	291.82	2.43	-7.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004712760	0	35	0.0	-10.85	302.32	3.52	-7.33
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCC1CC1	REAL250004712761	0	41	0.0	-9.85	332.26	4.34	-5.51
CC1=CON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712762	0	31	0.0	-13.69	265.60	0.65	-13.04
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004712763	0	33	0.0	-12.75	286.05	0.67	-12.08
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1CF	REAL250004712764	0	35	0.0	-12.75	295.33	3.62	-9.13
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC(F)F	REAL250004712765	0	29	0.0	-12.41	258.45	-0.86	-13.27
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CC1	REAL250004712766	0	33	0.0	-11.83	279.07	0.54	-11.29
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NON=C1	REAL250004712767	0	27	0.0	-15.76	246.09	-1.29	-17.05
C#CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712768	0	39	0.0	-11.21	327.91	4.06	-7.15
CC1=CN(C)N=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712769	0	35	0.0	-14.44	293.46	1.09	-13.35
CC(C)C1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712770	0	37	0.0	-14.09	314.14	-0.33	-14.42
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004712772	0	35	0.0	-13.16	301.49	2.49	-10.67
CN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712773	0	32	0.0	-15.21	277.28	0.40	-14.81
NC(=O)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712774	0	30	0.0	-27.47	266.62	-3.75	-31.22
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC=CCC1	REAL250004712775	0	39	0.0	-9.50	298.71	3.21	-6.29
CCC(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712776	0	37	0.0	-9.43	293.31	2.36	-7.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)CO1	REAL250004712777	0	33	0.0	-12.31	282.15	0.87	-11.44
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1C	REAL250004712778	0	38	0.0	-10.78	312.84	3.88	-6.90
CCN1N=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712779	0	35	0.0	-14.49	294.71	1.15	-13.34
CC(C)C1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712781	0	37	0.0	-11.35	300.39	2.32	-9.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC12CC2	REAL250004712782	0	33	0.0	-9.91	278.65	2.72	-7.19
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004712783	0	32	0.0	-15.82	280.26	0.83	-14.99
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC#CC1CC1	REAL250004712784	0	31	0.0	-12.27	274.05	2.72	-9.55
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)C1	REAL250004712785	0	35	0.0	-11.54	281.92	2.36	-9.18
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712786	0	34	0.0	-13.45	292.84	1.60	-11.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004712787	0	33	0.0	-11.74	271.17	-0.09	-11.83
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC(=O)N1	REAL250004712788	0	34	0.0	-17.26	294.82	-0.57	-17.83
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=C1	REAL250004712789	0	32	0.0	-13.77	290.31	1.27	-12.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC#CC1=CC=CS1	REAL250004712790	0	31	0.0	-13.28	292.14	3.25	-10.03
COC(=O)N(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712791	0	33	0.0	-14.79	279.94	-0.28	-15.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1C[C@H]1COCCO1	REAL250004712792	0	34	0.0	-12.81	277.95	-0.40	-13.21
O=C1[C@@H]2CCCN2S(=O)(=O)N1COCC1CCCO1	REAL250004712794	0	37	0.0	-12.74	302.12	-1.33	-14.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1COCC(F)F	REAL250004712795	0	29	0.0	-14.17	258.10	-1.39	-15.56
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)CC1	REAL250004712796	0	38	0.0	-10.48	296.46	2.85	-7.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004712797	0	31	0.0	-15.07	275.84	0.81	-14.26
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC#CC1CCCCC1	REAL250004712798	0	40	0.0	-11.44	325.95	4.45	-6.99
CC(=O)OCC#CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712799	0	33	0.0	-15.21	299.11	2.13	-13.08
CC1=CC=CC=C1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712800	0	38	0.0	-10.25	311.29	3.92	-6.33
C[C@@H]1CCC[C@H]1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712801	0	38	0.0	-9.01	294.94	3.09	-5.92
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CS1	REAL250004712802	0	31	0.0	-12.48	281.00	0.40	-12.08
C=CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712803	0	33	0.0	-11.74	280.15	1.10	-10.64
CC(=O)CCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712804	0	36	0.0	-13.58	302.36	1.90	-11.68
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCC1CC1	REAL250004712805	0	38	0.0	-9.77	310.77	3.56	-6.21
CC1(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712806	0	35	0.0	-9.54	284.00	2.33	-7.21
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712807	0	31	0.0	-17.74	280.47	-1.21	-18.95
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)C1	REAL250004712808	0	32	0.0	-11.55	269.10	1.83	-9.72
CC(=O)CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712809	0	37	0.0	-13.93	311.95	1.25	-12.68
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712810	0	31	0.0	-17.74	280.47	-1.21	-18.95
N#CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=CS1	REAL250004712811	0	30	0.0	-13.48	276.64	2.06	-11.42
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712812	0	34	0.0	-13.45	292.84	1.60	-11.85
CC1(C)CCOC1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712813	0	39	0.0	-11.41	302.67	1.65	-9.76
CC(CC(F)F)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712814	0	34	0.0	-11.47	280.57	1.85	-9.62
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(F)=C1	REAL250004712815	0	35	0.0	-12.05	296.22	3.54	-8.51
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC(F)C1	REAL250004712816	0	38	0.0	-9.89	298.04	2.92	-6.97
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712817	0	30	0.0	-14.92	266.02	-1.78	-16.70
NC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712818	0	29	0.0	-16.26	259.87	-6.99	-23.25
N#CC1(OCCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CCC1	REAL250004712819	0	37	0.0	-14.67	313.50	1.22	-13.45
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCC1	REAL250004712820	0	33	0.0	-9.95	267.10	2.09	-7.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=CC=C1F	REAL250004712821	0	31	0.0	-13.59	272.16	0.87	-12.72
CC1=CC(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712822	0	33	0.0	-15.60	294.86	0.96	-14.64
CC1=C(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)OC=N1	REAL250004712823	0	33	0.0	-17.41	290.46	-1.78	-19.19
CC1=NOC=C1C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712824	0	33	0.0	-20.86	292.50	0.91	-19.95
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(=O)NC1	REAL250004712825	0	36	0.0	-15.26	288.85	-1.21	-16.47
C[C@@H]1CCO[C@@H]1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712826	0	36	0.0	-11.54	285.14	0.32	-11.22
CCCN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712827	0	38	0.0	-14.78	320.35	2.02	-12.76
N#CC(OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712828	0	37	0.0	-13.66	318.55	2.50	-11.16
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=CN=C1	REAL250004712829	0	33	0.0	-17.40	290.27	0.92	-16.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCCO1	REAL250004712830	0	39	0.0	-10.67	300.23	2.43	-8.24
C=C(Cl)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712831	0	32	0.0	-11.11	287.49	2.30	-8.81
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N(C)N=C1	REAL250004712832	0	35	0.0	-11.69	284.79	0.92	-10.77
C[C@@H]1[C@@H](CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1(F)F	REAL250004712833	0	32	0.0	-12.64	278.28	2.02	-10.62
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CC2CCC1C2	REAL250004712834	0	42	0.0	-9.43	320.49	3.97	-5.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004712835	0	35	0.0	-17.49	300.95	0.71	-16.78
CC1=CC=C(F)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712836	0	35	0.0	-11.86	295.26	3.55	-8.31
CC(=O)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712838	0	29	0.0	-12.59	261.01	-0.32	-12.91
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC1(F)F	REAL250004712839	0	29	0.0	-10.89	259.18	1.41	-9.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCCC1	REAL250004712840	0	36	0.0	-9.97	283.87	2.69	-7.28
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C1CCOCC1	REAL250004712841	0	37	0.0	-11.02	298.27	1.15	-9.87
CC1=NN(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712842	0	35	0.0	-12.66	290.96	0.99	-11.67
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC=C1F	REAL250004712843	0	35	0.0	-10.48	301.13	3.38	-7.10
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSN=C1	REAL250004712844	0	28	0.0	-11.58	259.08	0.33	-11.25
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004712845	0	39	0.0	-9.34	311.62	3.59	-5.75
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004712846	0	36	0.0	-9.75	294.17	3.12	-6.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCCC1	REAL250004712847	0	41	0.0	-9.47	316.82	3.60	-5.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCOCC1	REAL250004712848	0	39	0.0	-10.98	307.90	1.23	-9.75
CN1C=NN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712849	0	31	0.0	-18.19	263.67	1.75	-16.44
CCN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712850	0	35	0.0	-18.78	292.79	0.36	-18.42
CCN(CC)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712851	0	38	0.0	-16.79	312.61	1.27	-15.52
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCCC1	REAL250004712852	0	41	0.0	-9.64	321.84	3.81	-5.83
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCCCC1	REAL250004712853	0	39	0.0	-8.98	292.64	3.06	-5.92
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=NC=C1	REAL250004712854	0	33	0.0	-16.92	290.34	0.96	-15.96
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=COC=N1	REAL250004712855	0	30	0.0	-16.83	273.29	-2.55	-19.38
N#CSCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712856	0	27	0.0	-12.41	258.93	0.54	-11.87
CCC(C)C(=O)OCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712857	0	37	0.0	-13.61	301.23	2.07	-11.54
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1COCCO1	REAL250004712858	0	37	0.0	-11.65	301.57	-0.32	-11.97
CC1(CCCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712859	0	38	0.0	-9.75	305.60	3.14	-6.61
CC1(C)CC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712860	0	38	0.0	-9.58	307.69	3.14	-6.44
CCC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712861	0	34	0.0	-13.60	292.82	1.61	-11.99
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(CO)CO1	REAL250004712862	0	37	0.0	-14.18	302.28	-2.72	-16.90
CCC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712863	0	33	0.0	-16.82	288.17	-3.61	-20.43
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N(C)N=C1	REAL250004712864	0	35	0.0	-11.69	284.79	0.92	-10.77
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004712865	0	36	0.0	-12.09	301.40	3.23	-8.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004712866	0	35	0.0	-13.70	301.52	2.36	-11.34
CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712867	0	38	0.0	-9.20	293.77	3.20	-6.00
CCOC(=O)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712868	0	35	0.0	-14.28	302.78	1.32	-12.96
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=NC=C1	REAL250004712869	0	33	0.0	-16.92	290.34	0.96	-15.96
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=NOC=C1	REAL250004712870	0	30	0.0	-16.64	272.94	0.13	-16.51
CC1=CN(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712871	0	35	0.0	-14.62	292.00	1.76	-12.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004712872	0	31	0.0	-12.50	275.71	0.85	-11.65
CC(CCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(F)F	REAL250004712873	0	34	0.0	-11.76	286.02	1.93	-9.83
COCCOCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712874	0	39	0.0	-14.03	325.31	-0.27	-14.30
CCCCC(O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712875	0	38	0.0	-11.04	307.57	0.37	-10.67
CC1CCOC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712876	0	39	0.0	-10.78	307.05	1.15	-9.63
CC(C)CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712877	0	41	0.0	-11.25	327.81	2.62	-8.63
CCCC(CCC)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712878	0	43	0.0	-8.75	325.45	3.99	-4.76
CCC(C)CC(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712879	0	43	0.0	-8.86	326.39	3.83	-5.03
CCCCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712880	0	36	0.0	-15.30	301.46	2.17	-13.13
CC1=CC=C(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712881	0	34	0.0	-16.38	299.80	1.70	-14.68
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCCO1	REAL250004712882	0	35	0.0	-18.38	294.70	1.23	-17.15
CC(C)OC(=O)OCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712883	0	35	0.0	-14.06	294.92	1.25	-12.81
C=CCSCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712884	0	30	0.0	-10.56	271.02	1.53	-9.03
CC(C)CSCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712885	0	35	0.0	-9.82	297.32	2.27	-7.55
CCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712886	0	35	0.0	-11.39	288.75	1.32	-10.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004712887	0	30	0.0	-13.08	264.23	0.67	-12.41
COC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004712888	0	35	0.0	-12.13	301.52	-0.62	-12.75
COC1=CC=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712889	0	35	0.0	-14.00	294.71	1.17	-12.83
CC1=CN=C(F)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712890	0	34	0.0	-14.76	290.22	1.65	-13.11
CC1=CC(F)=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712891	0	34	0.0	-15.71	290.83	1.65	-14.06
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004712892	0	28	0.0	-11.92	259.19	-0.17	-12.09
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C(C)O1	REAL250004712893	0	34	0.0	-13.86	285.93	-1.24	-15.10
CC1=NSC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712894	0	30	0.0	-12.51	276.10	-0.03	-12.54
CCCCC(=O)OCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712895	0	37	0.0	-13.83	305.43	2.31	-11.52
CCCC(O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712896	0	35	0.0	-10.99	286.07	-0.41	-11.40
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCOC1	REAL250004712897	0	39	0.0	-10.60	307.74	1.23	-9.37
CC1CCC(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712898	0	39	0.0	-11.08	313.71	1.53	-9.55
CN1C=C(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=N1	REAL250004712899	0	34	0.0	-17.08	292.86	-0.07	-17.15
CC1(C)CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712900	0	36	0.0	-17.76	300.99	0.88	-16.88
C=C1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712901	0	33	0.0	-10.02	275.60	2.25	-7.77
CC1=NC=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712902	0	33	0.0	-13.32	277.70	-0.43	-13.75
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC=CCCC1	REAL250004712903	0	42	0.0	-9.87	311.62	3.67	-6.20
CC1=CC=C(OCCN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004712904	0	39	0.0	-15.18	323.05	4.67	-10.51
CC1=CC=CC(OCCN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712905	0	39	0.0	-15.37	323.04	4.65	-10.72
CC1=CC=CC=C1OCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712906	0	39	0.0	-14.64	321.22	4.71	-9.93
CC1=NOC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712907	0	34	0.0	-12.30	280.16	2.79	-9.51
CC1(C)CS(=O)(=O)N(CC(=O)NC(N)=O)C1=O	REAL250004712908	0	30	0.0	-30.21	266.26	-2.52	-32.73
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2[N+](=O)[O-])C1=O	REAL250004712909	0	34	0.0	-17.77	283.84	5.42	-12.35
CC1(C)CS(=O)(=O)N(CCOC2=CC=CC=C2)C1=O	REAL250004712910	0	36	0.0	-15.20	301.63	3.98	-11.22
CC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004712911	0	30	0.0	-18.40	266.23	-3.14	-21.54
CNC(=O)NC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712912	0	33	0.0	-30.40	288.20	-1.12	-31.52
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CN2)C1=O	REAL250004712913	0	32	0.0	-18.02	281.10	1.71	-16.31
CCCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712914	0	38	0.0	-17.83	317.33	1.02	-16.81
COCCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712915	0	39	0.0	-18.48	329.51	-0.69	-19.17
C=CCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712916	0	33	0.0	-17.73	287.14	0.04	-17.69
CC(C)(C)OC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712917	0	37	0.0	-16.48	303.40	3.18	-13.30
CN1C=CC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712918	0	35	0.0	-20.77	304.54	3.66	-17.11
CC1(C)CS(=O)(=O)N(CC(=O)NCCC#N)C1=O	REAL250004712919	0	33	0.0	-26.47	294.98	-0.01	-26.48
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)S2)C1=O	REAL250004712920	0	29	0.0	-11.34	281.26	3.63	-7.71
CC1(C)CS(=O)(=O)N(CC(=O)N2CCNC2=O)C1=O	REAL250004712921	0	34	0.0	-21.61	290.07	-1.16	-22.77
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004712922	0	33	0.0	-14.03	293.06	4.33	-9.70
CC(C)OC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712923	0	34	0.0	-17.28	290.59	2.78	-14.50
CC1(C)CS(=O)(=O)N(CC(=O)N2CCCC2)C1=O	REAL250004712924	0	36	0.0	-18.84	298.32	1.87	-16.97
CC1(C)CS(=O)(=O)N(CC(=O)N2CCCCC2)C1=O	REAL250004712925	0	39	0.0	-18.14	311.93	2.61	-15.53
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CC=C2)C1=O	REAL250004712926	0	34	0.0	-19.44	294.65	3.89	-15.55
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CC=C2F)C1=O	REAL250004712927	0	34	0.0	-21.62	299.43	3.97	-17.65
CC1(C)CS(=O)(=O)N(CC2CCCCC2)C1=O	REAL250004712928	0	38	0.0	-11.19	291.47	4.04	-7.15
CCNC(=O)NC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712929	0	36	0.0	-29.74	309.68	-0.28	-30.02
CCCCOC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712930	0	37	0.0	-16.80	313.34	3.64	-13.16
CC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712931	0	35	0.0	-14.09	287.88	4.79	-9.30
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004712932	0	32	0.0	-13.13	271.94	4.17	-8.96
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004712933	0	33	0.0	-13.04	292.76	4.34	-8.70
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)C=C2)C1=O	REAL250004712934	0	32	0.0	-11.02	288.85	4.47	-6.55
CC1(C)CS(=O)(=O)N(CC2=CC=C([N+](=O)[O-])C=C2)C1=O	REAL250004712935	0	34	0.0	-13.69	300.34	4.62	-9.07
CC1=CC=C(C)C(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712936	0	38	0.0	-14.35	308.89	5.49	-8.86
CC1(C)CS(=O)(=O)N(CC=CC2=CC=CC=C2)C1=O	REAL250004712937	0	36	0.0	-13.76	305.07	5.22	-8.54
CCOC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712938	0	39	0.0	-11.84	312.91	5.47	-6.37
CC(C)C(C)NC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712939	0	41	0.0	-17.57	327.34	1.50	-16.07
CC1(C)CS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004712940	0	32	0.0	-12.37	278.65	4.01	-8.36
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004712941	0	35	0.0	-11.99	293.47	4.62	-7.37
CC(C)CNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712942	0	38	0.0	-19.41	314.50	1.00	-18.41
CCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712943	0	35	0.0	-19.66	295.62	0.26	-19.40
COC(=O)CNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712944	0	35	0.0	-17.84	307.67	-0.40	-18.24
CCN(CC)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712945	0	38	0.0	-19.95	312.19	2.49	-17.46
CC1(C)CS(=O)(=O)N(CCCC2=CC=CC=C2)C1=O	REAL250004712946	0	38	0.0	-13.18	317.19	5.45	-7.73
COC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712947	0	36	0.0	-13.83	301.73	3.24	-10.59
CC(C)NC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712948	0	35	0.0	-18.11	294.96	0.30	-17.81
CCC(C)NC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712949	0	38	0.0	-17.93	315.59	1.26	-16.67
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CS1	REAL250004712950	0	31	0.0	-14.57	280.76	1.62	-12.95
CC1(C)CS(=O)(=O)N(CC2CCCCO2)C1=O	REAL250004712951	0	36	0.0	-13.15	286.74	2.67	-10.48
CC1(C)CS(=O)(=O)N(CC2CC2(Cl)Cl)C1=O	REAL250004712952	0	29	0.0	-12.94	277.42	3.46	-9.48
CC1(C)CS(=O)(=O)N(CC(=O)NC2CC2)C1=O	REAL250004712953	0	33	0.0	-19.68	284.22	0.35	-19.33
CC1(C)CS(=O)(=O)N(CC(=O)NC2=CC=CC=C2)C1=O	REAL250004712954	0	36	0.0	-19.32	308.42	2.38	-16.94
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=C(F)C=C2)C1=O	REAL250004712955	0	34	0.0	-18.47	301.04	3.96	-14.51
CC1(C)CS(=O)(=O)N(CC(=O)N2CCOCC2)C1=O	REAL250004712956	0	37	0.0	-18.73	303.08	0.16	-18.57
CC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712957	0	35	0.0	-12.01	293.65	4.61	-7.40
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC(C)=C1	REAL250004712958	0	38	0.0	-12.10	314.90	5.27	-6.83
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CS2)C1=O	REAL250004712959	0	31	0.0	-18.51	285.53	3.00	-15.51
CC1(C)CS(=O)(=O)N(CC(=O)NC2CCCC2)C1=O	REAL250004712960	0	39	0.0	-19.58	318.14	1.65	-17.93
CSC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004712961	0	36	0.0	-12.29	312.23	4.97	-7.32
CC1(C)CS(=O)(=O)N(CC2=CC=CC(Cl)=C2)C1=O	REAL250004712962	0	32	0.0	-11.66	288.97	4.45	-7.21
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2Cl)C1=O	REAL250004712963	0	32	0.0	-11.42	277.39	4.40	-7.02
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004712964	0	32	0.0	-11.42	278.53	4.02	-7.40
CC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712965	0	36	0.0	-17.31	295.09	2.83	-14.48
CC1(C)CS(=O)(=O)N(CC2=CC=CC([N+](=O)[O-])=C2)C1=O	REAL250004712966	0	34	0.0	-15.69	300.46	4.61	-11.08
CC1(C)CS(=O)(=O)N(CC2=NC3=CC=CC=C3O2)C1=O	REAL250004712967	0	34	0.0	-18.80	296.46	0.91	-17.89
CC1(C)CS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004712968	0	32	0.0	-12.37	278.65	4.01	-8.36
CC1(C)CS(=O)(=O)N(CCCOC2=CC=CC=C2)C1=O	REAL250004712969	0	39	0.0	-14.79	325.67	4.26	-10.53
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004712970	0	31	0.0	-17.07	270.89	2.06	-15.01
CC1(C)CS(=O)(=O)N(CC2=NC(N)=NC(N)=N2)C1=O	REAL250004712971	0	33	0.0	-17.64	289.32	1.37	-16.27
CN1C(Cl)=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712972	0	32	0.0	-14.76	284.95	2.62	-12.14
CCCCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712973	0	41	0.0	-17.84	338.83	1.80	-16.04
CC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712974	0	35	0.0	-12.01	293.65	4.61	-7.40
C#CCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712975	0	31	0.0	-17.90	280.11	-0.01	-17.91
CCCN1N=NN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712976	0	36	0.0	-16.94	301.87	1.69	-15.25
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=C(F)C=C2)C1=O	REAL250004712977	0	34	0.0	-18.47	301.04	3.96	-14.51
CC1(C)CS(=O)(=O)N(CC2=CC=CC(F)=C2F)C1=O	REAL250004712978	0	32	0.0	-15.58	278.88	3.97	-11.61
CC1(C)CS(=O)(=O)N(CC2=C(Cl)SN=N2)C1=O	REAL250004712979	0	27	0.0	-13.41	262.86	1.05	-12.36
CC1=CC=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004712980	0	37	0.0	-19.20	316.05	4.56	-14.64
CC1(C)CS(=O)(=O)N(CCC(F)(F)F)C1=O	REAL250004712981	0	28	0.0	-12.23	253.73	2.03	-10.20
CC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712982	0	31	0.0	-16.17	270.89	2.09	-14.08
CC1(C)CS(=O)(=O)N(CC2=CC=C(C(N)=O)C=C2)C1=O	REAL250004712983	0	36	0.0	-17.35	306.52	0.73	-16.62
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004712984	0	30	0.0	-17.55	265.70	-0.56	-18.11
COC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712985	0	36	0.0	-12.24	293.76	4.53	-7.71
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004712986	0	33	0.0	-14.03	293.06	4.33	-9.70
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004712987	0	33	0.0	-16.91	288.62	4.55	-12.36
CN1C=CC=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712988	0	35	0.0	-19.23	298.92	3.43	-15.80
COC1=CC=C(C)C=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712989	0	39	0.0	-12.24	315.07	5.20	-7.04
CC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712990	0	35	0.0	-14.09	287.88	4.79	-9.30
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCCC2)C1=O	REAL250004712991	0	40	0.0	-15.67	320.80	4.35	-11.32
CCC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004712992	0	33	0.0	-19.04	287.55	-2.38	-21.42
CC1(C)CS(=O)(=O)N(CC(=O)NC2=NOC=C2)C1=O	REAL250004712993	0	32	0.0	-20.60	282.33	0.73	-19.87
CC1(C)CS(=O)(=O)N(CC2=CC(C#N)=CC=C2F)C1=O	REAL250004712994	0	33	0.0	-14.73	293.45	4.30	-10.43
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)C=C2F)C1=O	REAL250004712995	0	33	0.0	-14.56	293.35	4.29	-10.27
CC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004712996	0	30	0.0	-15.62	265.70	-0.47	-16.09
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)N=C2)C1=O	REAL250004712997	0	31	0.0	-12.65	283.90	2.59	-10.06
CC1(C)CS(=O)(=O)N(CC(=O)N2CCC2)C1=O	REAL250004712998	0	33	0.0	-20.07	281.97	1.17	-18.90
CC1(C)CS(=O)(=O)N(CC2=CN3C=CC=NC3=N2)C1=O	REAL250004712999	0	34	0.0	-25.06	296.02	4.98	-20.08
CC1=CC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)N1	REAL250004713000	0	38	0.0	-18.30	322.21	3.08	-15.22
CCCC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713001	0	36	0.0	-15.16	308.69	0.91	-14.25
CC1(C)CS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004713002	0	36	0.0	-17.78	305.88	1.05	-16.73
CCC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CS1	REAL250004713003	0	34	0.0	-14.43	302.26	2.38	-12.05
CC(C)C1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713004	0	36	0.0	-15.42	308.01	0.60	-14.82
CCC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713005	0	33	0.0	-15.38	287.19	0.14	-15.24
CC1(C)CS(=O)(=O)N(CC2=CN3C=CC=CC3=N2)C1=O	REAL250004713006	0	35	0.0	-19.84	301.11	4.42	-15.42
CC1(C)CS(=O)(=O)N(CC2=NN=NN2C2CC2)C1=O	REAL250004713007	0	34	0.0	-17.92	286.55	1.72	-16.20
CC1(C)CS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004713008	0	31	0.0	-14.96	268.74	2.09	-12.87
CC1(C)CS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004713009	0	28	0.0	-14.30	258.74	0.92	-13.38
CC1(C)CS(=O)(=O)N(CC2=NC=CN2C(F)F)C1=O	REAL250004713010	0	32	0.0	-18.92	280.97	2.59	-16.33
CC1(C)CS(=O)(=O)N(CC2=CC=C([N+](=O)[O-])C=C2)C1=O	REAL250004713011	0	34	0.0	-13.69	300.34	4.62	-9.07
CCN(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713012	0	35	0.0	-20.46	292.22	1.58	-18.88
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C(N)=O)=C2)C1=O	REAL250004713013	0	36	0.0	-19.75	306.75	0.72	-19.03
CCCCC(CC)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713014	0	43	0.0	-10.72	321.93	4.85	-5.87
CCCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713015	0	43	0.0	-11.95	343.10	5.56	-6.39
CCCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713016	0	43	0.0	-11.95	343.10	5.56	-6.39
CCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713017	0	40	0.0	-11.92	321.60	4.78	-7.14
CCCCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713018	0	46	0.0	-11.92	364.60	6.35	-5.57
CCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713019	0	40	0.0	-11.92	321.60	4.78	-7.14
CC1(C)CS(=O)(=O)N(CC2=CC=CC([N+](=O)[O-])=C2)C1=O	REAL250004713020	0	34	0.0	-15.69	300.46	4.61	-11.08
CN1C=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC1=O	REAL250004713021	0	35	0.0	-21.56	298.95	2.71	-18.85
CCOC(=O)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713022	0	37	0.0	-17.33	312.93	3.39	-13.94
CC1(C)CS(=O)(=O)N(CCOCC(F)(F)F)C1=O	REAL250004713023	0	32	0.0	-15.41	286.86	1.91	-13.50
CN1C=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713024	0	32	0.0	-15.77	268.66	2.24	-13.53
CC1=CC=CC=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713025	0	37	0.0	-17.01	310.75	4.57	-12.44
CC1(C)CS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004713026	0	31	0.0	-14.96	268.74	2.09	-12.87
CCCCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713027	0	38	0.0	-13.53	310.29	3.04	-10.49
CC1=C(C)OC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713028	0	34	0.0	-17.47	292.70	0.07	-17.40
C=C(Br)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713029	0	26	0.0	-11.66	244.09	2.19	-9.47
CC1(C)CS(=O)(=O)N(CCN2C=CC=N2)C1=O	REAL250004713030	0	32	0.0	-16.54	276.68	1.88	-14.66
CN(C(=O)CN1C(=O)C(C)(C)CS1(=O)=O)C1CC1	REAL250004713031	0	36	0.0	-18.84	298.70	2.01	-16.83
CC1(C)CS(=O)(=O)N(CC(=O)NCC#N)C1=O	REAL250004713032	0	30	0.0	-18.67	273.68	-0.79	-19.46
CC1(C)CS(=O)(=O)N(CC2=NOC(C3CC3)=N2)C1=O	REAL250004713033	0	34	0.0	-16.92	297.32	1.00	-15.92
CCCC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713034	0	36	0.0	-16.35	308.68	0.98	-15.37
CC1(C)CS(=O)(=O)N(CCCN2CCOC2=O)C1=O	REAL250004713035	0	37	0.0	-22.57	312.09	1.78	-20.79
CC1(C)CS(=O)(=O)N(CC2=NN=C(C3CC3)O2)C1=O	REAL250004713036	0	34	0.0	-17.97	297.64	-1.49	-19.46
CC(C)C1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713037	0	36	0.0	-16.47	308.01	0.80	-15.67
CCC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713038	0	33	0.0	-16.89	287.18	0.21	-16.68
CCCC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713039	0	41	0.0	-11.58	336.51	6.17	-5.41
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)S1	REAL250004713040	0	35	0.0	-13.99	302.93	4.64	-9.35
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004713041	0	32	0.0	-11.42	278.53	4.02	-7.40
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004713042	0	32	0.0	-13.13	271.94	4.17	-8.96
CC(C)C1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713043	0	36	0.0	-17.57	308.54	-1.78	-19.35
CN1N=NN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713044	0	30	0.0	-17.47	258.56	-0.10	-17.57
CC1(C)CS(=O)(=O)N(CC2=NN=C3CCCN23)C1=O	REAL250004713045	0	35	0.0	-21.14	289.35	3.57	-17.57
CC(C)(C)OC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713046	0	37	0.0	-16.48	303.40	3.18	-13.30
CC1=CC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=C1	REAL250004713047	0	41	0.0	-11.43	314.27	5.70	-5.73
CC1(C)CS(=O)(=O)N(CCN2C=NC=N2)C1=O	REAL250004713048	0	31	0.0	-17.74	271.44	3.31	-14.43
CC1(C)CS(=O)(=O)N(CC2CCCCC2)C1=O	REAL250004713049	0	38	0.0	-11.19	291.47	4.04	-7.15
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2C#N)C1=O	REAL250004713050	0	33	0.0	-15.11	294.81	4.62	-10.49
CC1=NON=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713051	0	30	0.0	-16.62	260.71	0.55	-16.07
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC(C)=C1	REAL250004713052	0	38	0.0	-12.10	314.90	5.27	-6.83
CC1(C)CS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004713053	0	36	0.0	-12.48	282.59	1.63	-10.85
CC1(C)CS(=O)(=O)N(CC(=O)NCC2CCC2)C1=O	REAL250004713054	0	39	0.0	-17.65	322.57	1.54	-16.11
CC1(C)CS(=O)(=O)N(CC(F)(F)C(F)F)C1=O	REAL250004713055	0	28	0.0	-16.76	256.26	2.13	-14.63
CCC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713056	0	38	0.0	-11.75	315.02	5.39	-6.36
CC1(C)CS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004713057	0	34	0.0	-23.75	299.42	-0.80	-24.55
COC(=O)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713058	0	34	0.0	-17.55	291.07	2.47	-15.08
CC(C)C1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713059	0	37	0.0	-16.32	313.82	0.90	-15.42
CC1(C)CS(=O)(=O)N(CC2=NOC3=C2CCCC3)C1=O	REAL250004713060	0	38	0.0	-15.59	306.05	4.12	-11.47
CSCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713061	0	32	0.0	-13.82	280.35	2.90	-10.92
CC1(C)CS(=O)(=O)N(CC2=CC=C3CCCC3=C2)C1=O	REAL250004713062	0	39	0.0	-12.36	317.53	5.86	-6.50
COCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713063	0	38	0.0	-13.64	312.28	2.29	-11.35
CC(C)N1C=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713064	0	38	0.0	-16.73	317.21	3.00	-13.73
CC1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713065	0	31	0.0	-16.81	271.55	-0.53	-17.34
CN1N=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713066	0	31	0.0	-15.85	262.21	2.34	-13.51
C=C(CN1C(=O)C(C)(C)CS1(=O)=O)C(=O)OCC	REAL250004713067	0	35	0.0	-14.36	301.87	3.35	-11.01
CC(C)OCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713068	0	38	0.0	-13.84	311.41	2.44	-11.40
CCOC(=O)CCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713069	0	40	0.0	-15.38	334.43	4.17	-11.21
CC1=CC=CC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713070	0	38	0.0	-11.21	292.86	5.05	-6.16
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C(F)=C2)C1=O	REAL250004713071	0	32	0.0	-13.38	286.45	4.04	-9.34
CC1(C)CS(=O)(=O)N(CC2=CC=CC(Cl)=N2)C1=O	REAL250004713072	0	31	0.0	-15.48	285.62	2.52	-12.96
CON(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713073	0	33	0.0	-18.46	284.34	0.47	-17.99
CC1=NOC(CCCN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713074	0	36	0.0	-17.15	308.58	1.05	-16.10
CC1(C)CS(=O)(=O)N(CC2=CC=NC(Cl)=C2)C1=O	REAL250004713075	0	31	0.0	-13.59	285.76	2.57	-11.02
CC1=CSC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713076	0	31	0.0	-15.06	280.54	1.65	-13.41
CC1(C)CS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004713077	0	36	0.0	-12.48	282.59	1.63	-10.85
CC1(C)CS(=O)(=O)N(CCOCC2CCCO2)C1=O	REAL250004713078	0	40	0.0	-16.65	324.36	1.97	-14.68
CN1C=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)C=N1	REAL250004713079	0	34	0.0	-20.60	299.65	1.79	-18.81
CCC1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713080	0	34	0.0	-16.42	293.03	0.25	-16.17
CC1(C)CS(=O)(=O)N(CC(Cl)=CCl)C1=O	REAL250004713081	0	26	0.0	-11.72	254.17	2.63	-9.09
CC1=NC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713082	0	34	0.0	-12.81	293.81	2.37	-10.44
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004713083	0	37	0.0	-15.86	302.18	3.73	-12.13
CC1=C(C)SC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713084	0	34	0.0	-14.74	301.14	2.41	-12.33
COC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713085	0	35	0.0	-14.78	300.95	0.56	-14.22
CC1(C)CS(=O)(=O)N(CCCCCCCO)C1=O	REAL250004713086	0	41	0.0	-14.40	333.03	1.44	-12.96
CC1(C)CS(=O)(=O)N(CCC2CCCC2)C1=O	REAL250004713087	0	38	0.0	-11.73	300.53	4.27	-7.46
COCCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713088	0	36	0.0	-15.70	300.92	0.78	-14.92
CC(C)(C#N)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713089	0	38	0.0	-14.68	311.63	3.74	-10.94
CCOC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)N=C1	REAL250004713090	0	38	0.0	-14.68	320.19	2.27	-12.41
CC1(C)CS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004713091	0	34	0.0	-23.75	299.42	-0.80	-24.55
CC1=CC=CC=C1CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713092	0	41	0.0	-13.15	333.91	5.97	-7.18
CCOCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713093	0	39	0.0	-20.02	329.58	-0.46	-20.48
CC1(C)CS(=O)(=O)N(CC2(CO)COC2)C1=O	REAL250004713094	0	34	0.0	-14.03	268.22	-1.96	-15.99
CC1(C)CS(=O)(=O)N(CC2=CC(F)=CC=C2F)C1=O	REAL250004713095	0	32	0.0	-12.94	279.12	3.98	-8.96
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2F)C1=O	REAL250004713096	0	32	0.0	-12.81	279.03	3.98	-8.83
CC1(C)CS(=O)(=O)N(CC2CCCOC2)C1=O	REAL250004713097	0	36	0.0	-12.65	282.48	1.66	-10.99
CCC1=NOC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713098	0	37	0.0	-12.22	302.20	3.53	-8.69
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NN1C	REAL250004713099	0	35	0.0	-17.45	296.58	2.08	-15.37
COCCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713100	0	34	0.0	-17.62	291.71	0.91	-16.71
CC1(C)CS(=O)(=O)N(CCC2CCOC2=O)C1=O	REAL250004713101	0	35	0.0	-19.11	290.84	2.77	-16.34
CC1(C)CS(=O)(=O)N(CC2=CC3=CC=CC=C3O2)C1=O	REAL250004713102	0	35	0.0	-16.17	301.85	4.43	-11.74
CC1(C)CS(=O)(=O)N(CC2=CC(F)=CC=C2C#N)C1=O	REAL250004713103	0	33	0.0	-15.26	295.03	4.62	-10.64
CC1(C)CS(=O)(=O)N(CC2=CN=C(Cl)S2)C1=O	REAL250004713104	0	28	0.0	-12.22	275.97	1.66	-10.56
CCOC(=O)COCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713105	0	38	0.0	-19.57	323.66	3.01	-16.56
COC1=NC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713106	0	35	0.0	-13.04	291.43	1.92	-11.12
CSCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713107	0	32	0.0	-13.82	280.35	2.90	-10.92
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C(C#N)=C2)C1=O	REAL250004713108	0	33	0.0	-14.85	300.48	4.34	-10.51
CC(C)(C)OCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713109	0	41	0.0	-13.47	325.62	2.82	-10.65
CN1N=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713110	0	32	0.0	-13.25	267.85	1.42	-11.83
CC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713111	0	31	0.0	-13.45	280.89	1.86	-11.59
COC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=N1	REAL250004713112	0	35	0.0	-14.65	301.08	0.63	-14.02
CC1(C)CS(=O)(=O)N(CCSC2=CC=CC=C2)C1=O	REAL250004713113	0	36	0.0	-13.78	314.31	5.11	-8.67
CN(C(=O)CN1C(=O)C(C)(C)CS1(=O)=O)C1CC1	REAL250004713114	0	36	0.0	-18.84	298.70	2.01	-16.83
COCCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713115	0	36	0.0	-15.70	300.92	0.78	-14.92
CC1(C)CS(=O)(=O)N(CC#CC2=CC=C(F)C=C2)C1=O	REAL250004713116	0	34	0.0	-15.09	308.10	5.47	-9.62
CC1(C)CS(=O)(=O)N(CC2=NC=CS2)C1=O	REAL250004713117	0	28	0.0	-14.01	259.00	1.05	-12.96
COCC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713118	0	39	0.0	-13.73	328.82	3.64	-10.09
CC1(C)CS(=O)(=O)N(CC2=CC=NC(C#N)=C2)C1=O	REAL250004713119	0	32	0.0	-14.84	288.25	2.47	-12.37
CCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713120	0	40	0.0	-11.92	321.60	4.78	-7.14
CC1(C)CS(=O)(=O)N(CCCCC(F)(F)F)C1=O	REAL250004713121	0	34	0.0	-12.93	296.74	3.61	-9.32
CC(C)CSCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713122	0	41	0.0	-13.35	342.12	5.16	-8.19
CC1(C)CS(=O)(=O)N(CC(=O)N2CCCC2)C1=O	REAL250004713123	0	36	0.0	-18.84	298.32	1.87	-16.97
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)S1	REAL250004713124	0	34	0.0	-14.24	294.46	2.50	-11.74
CC1(C)CS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004713125	0	36	0.0	-17.78	305.88	1.05	-16.73
COC(=O)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713126	0	34	0.0	-17.55	291.07	2.47	-15.08
CN(C)C(=O)OCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713127	0	36	0.0	-17.63	302.70	1.49	-16.14
CC1(C)CS(=O)(=O)N(CCCC2=CSC=C2)C1=O	REAL250004713128	0	35	0.0	-13.12	306.99	4.38	-8.74
CC1=CC(F)=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713129	0	35	0.0	-14.06	292.14	4.81	-9.25
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004713130	0	32	0.0	-11.42	278.53	4.02	-7.40
COCC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713131	0	34	0.0	-17.84	299.45	-1.51	-19.35
CC1(C)CS(=O)(=O)N(CC2CCC(C)(C)CC2)C1=O	REAL250004713132	0	44	0.0	-10.92	325.43	4.90	-6.02
CC1=CC=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713133	0	34	0.0	-13.72	277.36	2.58	-11.14
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)C=N2)C1=O	REAL250004713134	0	31	0.0	-13.30	285.51	2.58	-10.72
COCC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713135	0	34	0.0	-17.06	299.37	-1.49	-18.55
CC1=CC=CC(CCCN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713136	0	41	0.0	-13.59	338.41	6.12	-7.47
CC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713137	0	30	0.0	-16.86	275.41	0.71	-16.15
CC1(C)CS(=O)(=O)N(CC2=CC=C3CCCC3=C2)C1=O	REAL250004713138	0	39	0.0	-12.36	317.53	5.86	-6.50
CC1(C)CS(=O)(=O)N(CN2CCCCC2=O)C1=O	REAL250004713139	0	36	0.0	-17.44	293.58	2.22	-15.22
CC(C)COC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713140	0	37	0.0	-16.88	311.95	3.52	-13.36
CC1(C)CS(=O)(=O)N(CC2=CC=C(CF)C=C2)C1=O	REAL250004713141	0	35	0.0	-13.00	300.11	4.77	-8.23
CC1(C)CS(=O)(=O)N(CC(=O)C2CCOCC2)C1=O	REAL250004713142	0	38	0.0	-19.13	311.35	1.94	-17.19
CC(C)(C)OCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713143	0	38	0.0	-13.39	301.59	2.59	-10.80
CC(C)C1=C(CN2C(=O)C(C)(C)CS2(=O)=O)N=CO1	REAL250004713144	0	37	0.0	-14.91	299.13	1.01	-13.90
CC1(C)CS(=O)(=O)N(CC2=CC=C(CO)C=C2)C1=O	REAL250004713145	0	36	0.0	-14.21	304.94	1.28	-12.93
CCCC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713146	0	41	0.0	-11.58	336.51	6.17	-5.41
CC1(C)CS(=O)(=O)N(CC2=CC=C3COCC3=C2)C1=O	REAL250004713147	0	37	0.0	-13.46	309.70	3.21	-10.25
CC1(C)CS(=O)(=O)N(CCCC2=CC=CC(F)=C2)C1=O	REAL250004713148	0	38	0.0	-14.35	323.42	5.52	-8.83
CC1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713149	0	31	0.0	-15.10	280.66	1.85	-13.25
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004713150	0	33	0.0	-13.04	292.76	4.34	-8.70
CC1(C)CS(=O)(=O)N(CCN2C=CC=CC2=O)C1=O	REAL250004713151	0	35	0.0	-23.49	299.25	2.99	-20.50
CC1=CC=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713152	0	33	0.0	-16.94	285.78	1.79	-15.15
CN1C=C(CN2C(=O)C(C)(C)CS2(=O)=O)N=N1	REAL250004713153	0	31	0.0	-19.37	270.94	0.42	-18.95
C=CCCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713154	0	34	0.0	-17.51	292.35	3.16	-14.35
CC1=NC(CCN2C(=O)C(C)(C)CS2(=O)=O)=CS1	REAL250004713155	0	34	0.0	-15.35	301.95	2.39	-12.96
CC1=NOC(C)=C1CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713156	0	37	0.0	-14.62	312.98	3.44	-11.18
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCCC2)C1=O	REAL250004713157	0	40	0.0	-15.67	320.80	4.35	-11.32
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C#N)=C2F)C1=O	REAL250004713158	0	33	0.0	-16.46	292.34	4.52	-11.94
COC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713159	0	36	0.0	-13.83	301.73	3.24	-10.59
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)C=N2)C1=O	REAL250004713160	0	32	0.0	-15.08	289.66	2.48	-12.60
CC1(C)CS(=O)(=O)N(CC2=NC=C(C3CC3)O2)C1=O	REAL250004713161	0	35	0.0	-16.58	303.15	1.07	-15.51
C=CCCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713162	0	34	0.0	-17.51	292.35	3.16	-14.35
CC(C)C1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713163	0	40	0.0	-15.03	328.89	3.93	-11.10
CC1(C)CS(=O)(=O)N(CC(=O)C2CCOC2)C1=O	REAL250004713164	0	35	0.0	-18.77	292.68	1.12	-17.65
CC1CCC(CN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713165	0	41	0.0	-11.03	305.24	4.41	-6.62
CC1CCCC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713166	0	41	0.0	-11.03	312.19	4.62	-6.41
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2F)C1=O	REAL250004713167	0	32	0.0	-12.81	279.03	3.98	-8.83
CC1(C)CS(=O)(=O)N(CC2CCCCCC2)C1=O	REAL250004713168	0	41	0.0	-11.18	303.20	4.45	-6.73
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2Cl)C1=O	REAL250004713169	0	32	0.0	-11.42	277.39	4.40	-7.02
CC1(C)CS(=O)(=O)N(CCOCC2CC2)C1=O	REAL250004713170	0	36	0.0	-13.74	298.95	3.03	-10.71
CC1(C)CS(=O)(=O)N(CC2=CN=CC(F)=C2)C1=O	REAL250004713171	0	31	0.0	-12.90	275.06	2.20	-10.70
CSC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713172	0	36	0.0	-15.53	307.58	5.21	-10.32
CC1=CC=C(CCCN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713173	0	41	0.0	-13.59	338.43	6.14	-7.45
CCC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713174	0	33	0.0	-16.47	296.81	1.47	-15.00
CC1(C)CS(=O)(=O)N(CC2=NN=NN2CC2CC2)C1=O	REAL250004713175	0	37	0.0	-16.89	312.26	2.47	-14.42
CN(C)C1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=N1	REAL250004713176	0	39	0.0	-14.87	323.24	3.66	-11.21
COC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713177	0	36	0.0	-12.76	301.53	3.24	-9.52
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)S2)C1=O	REAL250004713178	0	29	0.0	-11.34	281.26	3.63	-7.71
CC1(C)CS(=O)(=O)N(CC(=O)CC2=CC=CC=C2)C1=O	REAL250004713179	0	37	0.0	-19.28	318.04	4.82	-14.46
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1C	REAL250004713180	0	38	0.0	-13.02	312.17	5.12	-7.90
CC1(C)CS(=O)(=O)N(CCC2=CC=CC=C2F)C1=O	REAL250004713181	0	35	0.0	-14.98	301.26	4.70	-10.28
CC1(C)CS(=O)(=O)N(CC2CC3(CC3)C(=O)O2)C1=O	REAL250004713182	0	36	0.0	-19.18	302.16	4.09	-15.09
CC1=CC=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713183	0	34	0.0	-14.83	290.25	2.76	-12.07
CC1(C)CS(=O)(=O)N(CC#CC2=CC=CC=C2)C1=O	REAL250004713184	0	34	0.0	-16.65	301.70	5.41	-11.24
CC1(C)CS(=O)(=O)N(CC(=O)C2=CSC=N2)C1=O	REAL250004713185	0	30	0.0	-18.86	281.39	1.11	-17.75
CC1(C)CS(=O)(=O)N(CC(=O)C2CC3CCC2C3)C1=O	REAL250004713186	0	41	0.0	-15.75	320.47	4.65	-11.10
CC1(C)CS(=O)(=O)N(CC2=C(F)C=CC=C2F)C1=O	REAL250004713187	0	32	0.0	-15.05	280.90	3.95	-11.10
CC1(C)CS(=O)(=O)N(CCC2CCCO2)C1=O	REAL250004713188	0	36	0.0	-13.56	292.21	2.02	-11.54
CC(C)(C)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713189	0	40	0.0	-11.78	312.34	4.13	-7.65
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004713190	0	33	0.0	-16.91	288.62	4.55	-12.36
COC(C)(C)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713191	0	38	0.0	-13.08	298.89	1.74	-11.34
CC1(C)CS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004713192	0	32	0.0	-17.69	280.30	1.77	-15.92
CC1(C)CS(=O)(=O)N(CC2=CC(F)=CC(F)=C2)C1=O	REAL250004713193	0	32	0.0	-11.42	284.84	4.09	-7.33
CCC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713194	0	38	0.0	-13.87	306.22	5.48	-8.39
CC1(C)CS(=O)(=O)N(CC2=CN=C(Cl)C=N2)C1=O	REAL250004713195	0	30	0.0	-13.70	280.45	0.65	-13.05
CC1(C)CS(=O)(=O)N(CC2=NC=C(Cl)S2)C1=O	REAL250004713196	0	28	0.0	-12.52	275.98	1.67	-10.85
CC1=CC(C#N)=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713197	0	36	0.0	-15.31	309.35	5.14	-10.17
CC1=CC(F)=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713198	0	35	0.0	-14.06	292.14	4.81	-9.25
CCCCCCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713199	0	42	0.0	-17.65	344.03	4.95	-12.70
CCC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713200	0	38	0.0	-12.52	316.65	5.35	-7.17
CC1(C)CS(=O)(=O)N(CCCCC2=CC=CC=C2)C1=O	REAL250004713201	0	41	0.0	-13.09	338.69	6.23	-6.86
CC1=CC=C(F)C=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713202	0	35	0.0	-14.38	293.88	4.88	-9.50
CN1N=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713203	0	32	0.0	-13.25	267.85	1.42	-11.83
CC1(C)CS(=O)(=O)N(CCC2OCCO2)C1=O	REAL250004713204	0	34	0.0	-14.64	283.34	0.55	-14.09
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCOC2)C1=O	REAL250004713205	0	38	0.0	-15.73	311.56	1.95	-13.78
CC1(C)CS(=O)(=O)N(CC2=NC=NN2CCF)C1=O	REAL250004713206	0	34	0.0	-15.19	293.13	3.28	-11.91
CC(C)SCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713207	0	35	0.0	-12.65	298.59	3.63	-9.02
COC(=O)CC1(CN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713208	0	38	0.0	-13.75	310.54	3.69	-10.06
CC(C)(C)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713209	0	40	0.0	-11.78	312.34	4.13	-7.65
COC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)N=N1	REAL250004713210	0	34	0.0	-16.67	296.01	-0.75	-17.42
CC1(C)CS(=O)(=O)N(CC2CNC(=O)O2)C1=O	REAL250004713211	0	31	0.0	-23.11	265.27	-1.75	-24.86
CC(C#N)OCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713212	0	33	0.0	-17.71	286.89	1.90	-15.81
CC1(C)CS(=O)(=O)N(CC(=O)C(F)F)C1=O	REAL250004713213	0	27	0.0	-17.95	249.81	1.27	-16.68
CC1=NOC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713214	0	34	0.0	-12.30	280.16	2.79	-9.51
COC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713215	0	37	0.0	-15.17	303.76	1.27	-13.90
COC(=O)C(C)(C)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713216	0	40	0.0	-16.87	324.51	3.37	-13.50
CC(C)(C)SCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713217	0	38	0.0	-12.56	315.18	4.10	-8.46
CC1(C)CS(=O)(=O)N(CC2=C(Cl)C=CS2)C1=O	REAL250004713218	0	29	0.0	-12.01	277.66	3.50	-8.51
CN1C=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713219	0	32	0.0	-17.29	277.09	1.62	-15.67
COCCSCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713220	0	39	0.0	-13.72	335.66	2.84	-10.88
C=CCN1CCC(N2C(=O)C(C)(C)CS2(=O)=O)C1=O	REAL250004713221	0	37	0.0	-20.60	308.53	2.20	-18.40
C=CCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713222	0	38	0.0	-12.17	312.92	4.56	-7.61
CC1(C)CS(=O)(=O)N(CC(=O)CC2CC2)C1=O	REAL250004713223	0	34	0.0	-16.47	289.19	3.36	-13.11
CC(C)N1N=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713224	0	37	0.0	-14.98	299.86	4.06	-10.92
CC(C)CC(C)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713225	0	40	0.0	-11.09	307.40	4.41	-6.68
CC1(C)CS(=O)(=O)N(CC(=O)C2CCC2)C1=O	REAL250004713226	0	34	0.0	-16.05	285.06	3.12	-12.93
CC1(C)CS(=O)(=O)N(CC(=O)C2=NC=CS2)C1=O	REAL250004713227	0	30	0.0	-17.48	281.80	1.17	-16.31
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=C1C#N	REAL250004713228	0	36	0.0	-12.82	311.89	4.84	-7.98
COC(=O)CCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713229	0	36	0.0	-18.22	313.50	2.63	-15.59
CC1(C)CS(=O)(=O)N(CCOC2CCCC2)C1=O	REAL250004713230	0	39	0.0	-13.45	311.96	3.53	-9.92
COC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713231	0	37	0.0	-15.17	303.76	1.27	-13.90
CCC1=CC=CC=C1CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713232	0	41	0.0	-12.39	329.56	5.81	-6.58
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=N2)C1=O	REAL250004713233	0	31	0.0	-13.62	275.16	2.16	-11.46
CC(C)(C#N)CCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713234	0	41	0.0	-16.59	333.13	4.53	-12.06
CC1CCC(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713235	0	36	0.0	-13.00	288.39	3.04	-9.96
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004713236	0	37	0.0	-15.86	302.18	3.73	-12.13
CC1(C)CS(=O)(=O)N(CC(=O)CC2=CC=CC=C2)C1=O	REAL250004713237	0	37	0.0	-19.28	318.04	4.82	-14.46
CC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713238	0	30	0.0	-15.62	265.70	-0.47	-16.09
CCCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713239	0	43	0.0	-11.95	343.10	5.56	-6.39
CC1(C)CS(=O)(=O)N(CCCC2CCOCC2)C1=O	REAL250004713240	0	42	0.0	-12.99	328.94	3.24	-9.75
COCCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713241	0	36	0.0	-15.70	300.92	0.78	-14.92
CC(C)(C)OCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713242	0	44	0.0	-12.89	346.94	3.61	-9.28
CC1=NC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713243	0	34	0.0	-15.37	288.26	-0.00	-15.37
CCCN1N=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713244	0	37	0.0	-15.23	308.02	3.90	-11.33
CC1(C)CS(=O)(=O)N(CCC2CS(=O)(=O)C2)C1=O	REAL250004713245	0	35	0.0	-19.37	302.74	-0.37	-19.74
CCCCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713246	0	46	0.0	-11.92	364.60	6.35	-5.57
CC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713247	0	30	0.0	-18.40	266.23	-3.14	-21.54
CC1(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713248	0	34	0.0	-15.90	286.64	2.97	-12.93
CCN1N=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713249	0	34	0.0	-15.66	286.53	3.15	-12.51
CN1N=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713250	0	30	0.0	-17.97	265.73	-0.31	-18.28
CC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713251	0	36	0.0	-17.31	295.09	2.83	-14.48
CC(C)(C#N)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713252	0	35	0.0	-15.79	290.13	2.95	-12.84
CC1(C)CS(=O)(=O)N(CC(=O)C2CCOCC2)C1=O	REAL250004713253	0	38	0.0	-19.13	311.35	1.94	-17.19
CC1(C)CS(=O)(=O)N(CC2=CN=NS2)C1=O	REAL250004713254	0	27	0.0	-14.56	252.72	0.56	-14.00
CC1(C)CS(=O)(=O)N(CC(=O)NC2(C#N)CCC2)C1=O	REAL250004713255	0	37	0.0	-24.51	319.18	0.90	-23.61
CC1(C)CS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004713256	0	27	0.0	-17.01	252.59	0.29	-16.72
CC1=C(CCN2C(=O)C(C)(C)CS2(=O)=O)SC=N1	REAL250004713257	0	34	0.0	-13.80	299.45	2.41	-11.39
CC1(C)CS(=O)(=O)N(CCCCCF)C1=O	REAL250004713258	0	34	0.0	-13.52	285.20	3.36	-10.16
CC1(C)CS(=O)(=O)N(CC[C@@H](O)C2=CC=CC=C2)C1=O	REAL250004713259	0	39	0.0	-13.94	324.50	2.31	-11.63
CC1(C)CS(=O)(=O)N(CC(=O)C2=CN=CC=N2)C1=O	REAL250004713260	0	32	0.0	-19.29	285.86	0.42	-18.87
CC1(C)CS(=O)(=O)N(CC2CCC(=O)CC2)C1=O	REAL250004713261	0	37	0.0	-14.93	294.00	3.14	-11.79
CN1N=NC=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713262	0	33	0.0	-18.83	290.12	0.43	-18.40
CN1N=CC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713263	0	33	0.0	-17.86	294.43	0.22	-17.64
CCOC1CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713264	0	39	0.0	-12.73	316.79	2.89	-9.84
CC1(C)CS(=O)(=O)N(CC2COC(C)(C)O2)C1=O	REAL250004713265	0	37	0.0	-13.81	302.61	1.62	-12.19
CCN1N=NC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713266	0	37	0.0	-15.51	302.83	1.72	-13.79
CC1(C)CS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004713267	0	27	0.0	-14.18	251.93	-0.15	-14.33
CC1(C)CS(=O)(=O)N(CCC2=CON=C2)C1=O	REAL250004713268	0	31	0.0	-14.66	270.46	2.07	-12.59
CCN1N=C(C)C(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713269	0	37	0.0	-15.43	306.79	1.70	-13.73
CC1=CC=C(C)C(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713270	0	38	0.0	-14.35	308.89	5.49	-8.86
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2Cl)C1=O	REAL250004713271	0	32	0.0	-11.42	277.39	4.40	-7.02
CC1(C)CS(=O)(=O)N(CCC=CC2=CC=CC=C2)C1=O	REAL250004713272	0	39	0.0	-13.37	326.56	5.97	-7.40
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)C=C2)C1=O	REAL250004713273	0	32	0.0	-11.02	288.85	4.47	-6.55
COC1=CC=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713274	0	34	0.0	-15.44	296.43	-0.36	-15.80
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2[N+](=O)[O-])C1=O	REAL250004713275	0	34	0.0	-17.77	283.84	5.42	-12.35
CC1(C)CS(=O)(=O)N(CC2CCCCC2(F)F)C1=O	REAL250004713276	0	38	0.0	-13.41	295.85	4.10	-9.31
COC(=O)C(C)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713277	0	37	0.0	-17.00	308.39	2.96	-14.04
CCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713278	0	35	0.0	-19.66	295.62	0.26	-19.40
CC1(C)CS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004713279	0	29	0.0	-11.90	264.00	2.86	-9.04
CC1(C)CS(=O)(=O)N(CCCC2=CON=C2)C1=O	REAL250004713280	0	34	0.0	-15.81	291.99	2.85	-12.96
CC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713281	0	34	0.0	-15.15	290.36	2.69	-12.46
CC1(C)CS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004713282	0	39	0.0	-11.99	311.34	4.89	-7.10
CC1(C)CS(=O)(=O)N(CCC(F)=C(F)F)C1=O	REAL250004713283	0	29	0.0	-11.86	266.38	2.51	-9.35
CC1(C)CS(=O)(=O)N(CC2=CC=CC(F)=N2)C1=O	REAL250004713284	0	31	0.0	-16.70	275.17	2.02	-14.68
CC(=O)CCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713285	0	39	0.0	-17.89	323.31	3.92	-13.97
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)N=C2)C1=O	REAL250004713286	0	31	0.0	-12.65	283.90	2.59	-10.06
CC1(C)CS(=O)(=O)N(CC2=CC=CN=C2Cl)C1=O	REAL250004713287	0	31	0.0	-14.58	276.54	2.54	-12.04
CCC1=NC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713288	0	37	0.0	-16.31	309.52	0.83	-15.48
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004713289	0	33	0.0	-14.03	293.06	4.33	-9.70
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)S2)C1=O	REAL250004713290	0	30	0.0	-13.20	284.76	3.56	-9.64
CC1=NON=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713291	0	30	0.0	-16.62	260.71	0.55	-16.07
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CO1	REAL250004713292	0	31	0.0	-17.25	271.36	-0.73	-17.98
CC1=NOC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713293	0	31	0.0	-13.85	263.47	2.00	-11.85
CC1(C)CS(=O)(=O)N(CCC2CCNC2=O)C1=O	REAL250004713294	0	36	0.0	-19.12	295.59	-0.03	-19.15
CCC1=NOC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713295	0	34	0.0	-13.78	284.96	2.73	-11.05
CC1=NSC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713296	0	34	0.0	-11.31	281.10	2.92	-8.39
CC(CN1C(=O)C(C)(C)CS1(=O)=O)C1CCCCC1	REAL250004713297	0	44	0.0	-10.96	326.29	5.15	-5.81
CCC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)N=C1	REAL250004713298	0	37	0.0	-14.47	311.68	3.49	-10.98
CC1=C(CN2C(=O)C(C)(C)CS2(=O)=O)SN=N1	REAL250004713299	0	30	0.0	-13.05	268.38	1.05	-12.00
CC1(C)CS(=O)(=O)N(CC2CCC(=O)O2)C1=O	REAL250004713300	0	32	0.0	-18.91	271.02	2.54	-16.37
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NC=N1	REAL250004713301	0	33	0.0	-14.80	285.40	2.51	-12.29
CN1N=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713302	0	31	0.0	-15.98	271.08	0.11	-15.87
CC1(C)CS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004713303	0	27	0.0	-17.01	252.59	0.29	-16.72
COC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1C	REAL250004713304	0	39	0.0	-12.75	321.51	3.99	-8.76
CC1(C)CS(=O)(=O)N(CC2CC(F)(F)C2)C1=O	REAL250004713305	0	32	0.0	-12.64	273.16	3.19	-9.45
CC(=O)C1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713306	0	37	0.0	-15.73	312.55	4.34	-11.39
CC(=O)C1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713307	0	37	0.0	-18.55	314.74	4.43	-14.12
CC(C)(C)CC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713308	0	39	0.0	-16.30	311.25	3.73	-12.57
CC1(C)CS(=O)(=O)N(CC2=CSC(Cl)=N2)C1=O	REAL250004713309	0	28	0.0	-14.16	275.92	1.43	-12.73
CC(C)C1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CO1	REAL250004713310	0	37	0.0	-15.67	313.93	0.62	-15.05
CC1=C(CN2C(=O)C(C)(C)CS2(=O)=O)SC=N1	REAL250004713311	0	31	0.0	-13.50	273.30	1.66	-11.84
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)C=C2)C1=O	REAL250004713312	0	32	0.0	-11.02	288.85	4.47	-6.55
CC1(C)CS(=O)(=O)N(CCOC2CCC2)C1=O	REAL250004713313	0	36	0.0	-13.57	294.44	2.85	-10.72
CC(=O)C1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713314	0	33	0.0	-16.09	294.72	1.97	-14.12
COC(=O)CCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713315	0	36	0.0	-18.22	313.50	2.63	-15.59
CCC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713316	0	39	0.0	-15.79	309.53	3.33	-12.46
CN1N=NC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713317	0	31	0.0	-16.27	262.26	0.23	-16.04
CC1(C)CS(=O)(=O)N(CC[C@H](O)C2=CC=CC=C2)C1=O	REAL250004713318	0	39	0.0	-14.01	324.30	2.33	-11.68
CC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713319	0	31	0.0	-16.17	270.89	2.09	-14.08
CN1N=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713320	0	31	0.0	-15.98	271.08	0.11	-15.87
CC1(C)CS(=O)(=O)N(CCOCC2CCCC2)C1=O	REAL250004713321	0	42	0.0	-12.89	332.67	4.19	-8.70
COC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713322	0	32	0.0	-16.11	281.89	-0.49	-16.60
CC1(C)CS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004713323	0	39	0.0	-11.99	311.34	4.89	-7.10
CC1(C)CS(=O)(=O)N(CC2CCC(F)(F)CC2)C1=O	REAL250004713324	0	38	0.0	-12.89	302.60	4.16	-8.73
CC1=C(C)SC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713325	0	34	0.0	-14.74	301.14	2.41	-12.33
CC1(C)CCC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713326	0	41	0.0	-11.03	315.16	4.58	-6.45
CC1(C)CCC(N2C(=O)C(C)(C)CS2(=O)=O)C1=O	REAL250004713327	0	37	0.0	-16.93	298.01	2.91	-14.02
CC1(C)CS(=O)(=O)N(CCC2(O)CCC2)C1=O	REAL250004713328	0	36	0.0	-13.22	291.56	0.55	-12.67
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=C1	REAL250004713329	0	38	0.0	-14.30	307.16	5.41	-8.89
CCC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713330	0	39	0.0	-15.79	309.53	3.33	-12.46
CC1(C)CS(=O)(=O)N(CCCC(F)(F)F)C1=O	REAL250004713331	0	31	0.0	-13.95	275.24	2.83	-11.12
COC(CC(C)C)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713332	0	41	0.0	-12.42	316.80	2.94	-9.48
CC1(C)CS(=O)(=O)N(CCOCC2CCC2)C1=O	REAL250004713333	0	39	0.0	-13.47	315.53	3.58	-9.89
CC1(C)CS(=O)(=O)N(CC2=CC=C(CC#N)C=C2)C1=O	REAL250004713334	0	36	0.0	-17.38	314.37	5.12	-12.26
COC1=NSC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713335	0	32	0.0	-13.38	291.45	-0.18	-13.56
CC1(C)CS(=O)(=O)N(CC2=NC(C(F)F)=NO2)C1=O	REAL250004713336	0	30	0.0	-16.48	278.74	-0.29	-16.77
CC1=CC=NC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713337	0	36	0.0	-17.76	312.86	2.95	-14.81
CC1(C)CS(=O)(=O)N(CC(=O)NC2=CN=CC=N2)C1=O	REAL250004713338	0	34	0.0	-23.08	299.20	0.23	-22.85
CC1(C)CS(=O)(=O)N(CCCC2CCOC2)C1=O	REAL250004713339	0	39	0.0	-13.50	312.87	2.55	-10.95
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)C=N2)C1=O	REAL250004713340	0	31	0.0	-13.30	285.51	2.58	-10.72
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=C1	REAL250004713341	0	38	0.0	-14.30	307.16	5.41	-8.89
CN1N=C(C2CC2)N=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713342	0	38	0.0	-16.36	319.25	3.54	-12.82
COC1=NSC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713343	0	32	0.0	-13.38	291.45	-0.18	-13.56
CC(C)(CCN1C(=O)C(C)(C)CS1(=O)=O)C1CC1	REAL250004713344	0	41	0.0	-11.84	314.55	4.59	-7.25
CC1(C)CS(=O)(=O)N(CCC2CCCCCC2)C1=O	REAL250004713345	0	44	0.0	-11.67	327.38	5.25	-6.42
CN1N=CC=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713346	0	34	0.0	-18.12	295.01	1.77	-16.35
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2C2CC2)C1=O	REAL250004713347	0	39	0.0	-14.03	316.42	6.11	-7.92
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CS1	REAL250004713348	0	32	0.0	-11.52	285.13	3.69	-7.83
CC1(C)CS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004713349	0	27	0.0	-14.18	251.93	-0.15	-14.33
COC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=C1C	REAL250004713350	0	39	0.0	-13.63	323.32	3.96	-9.67
CC1(C)CS(=O)(=O)N(CC(=O)N=S(C)(C)=O)C1=O	REAL250004713351	0	34	0.0	-34.58	301.81	-1.39	-35.97
CC1(C)CS(=O)(=O)N(CC=C(Cl)Cl)C1=O	REAL250004713352	0	26	0.0	-11.74	257.46	2.57	-9.17
COC(=O)C=C(C)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713353	0	35	0.0	-14.59	299.16	2.83	-11.76
CC1(C)CS(=O)(=O)N(CC2=CN=NS2)C1=O	REAL250004713354	0	27	0.0	-14.56	252.72	0.56	-14.00
CC1(C)CS(=O)(=O)N(CN2C=C(Cl)C=N2)C1=O	REAL250004713355	0	29	0.0	-14.68	272.24	2.24	-12.44
CC1(C)CS(=O)(=O)N(CC2=NN3CCCC3=C2)C1=O	REAL250004713356	0	36	0.0	-18.84	300.66	2.42	-16.42
CC1(C)CS(=O)(=O)N(CC2=NN3CCCCC3=C2)C1=O	REAL250004713357	0	39	0.0	-17.36	318.73	3.24	-14.12
CN1C=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)N=N1	REAL250004713358	0	33	0.0	-19.67	295.09	0.40	-19.27
COC(CN1C(=O)C(C)(C)CS1(=O)=O)C1CCOC1	REAL250004713359	0	40	0.0	-14.17	312.92	1.93	-12.24
CC1(C)CS(=O)(=O)N(CCOCCO)C1=O	REAL250004713360	0	33	0.0	-16.43	278.66	-1.60	-18.03
CCC(CC(F)F)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713361	0	37	0.0	-12.58	291.17	3.54	-9.04
CC1(C)CS(=O)(=O)N(CC2=CN=CS2)C1=O	REAL250004713362	0	28	0.0	-13.88	258.74	1.15	-12.73
CCC(C)(C)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713363	0	40	0.0	-11.72	305.07	3.84	-7.88
CC1(C)CS(=O)(=O)N(CCC2=CC=C(C#N)C=C2)C1=O	REAL250004713364	0	36	0.0	-14.60	316.37	5.07	-9.53
CC1(C)CS(=O)(=O)N(CCC2CCCCO2)C1=O	REAL250004713365	0	39	0.0	-13.15	310.24	2.79	-10.36
CC(C)(C)SCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713366	0	38	0.0	-12.56	315.18	4.10	-8.46
CC1(C)CS(=O)(=O)N(CC=C(Cl)Cl)C1=O	REAL250004713367	0	26	0.0	-11.74	257.46	2.57	-9.17
CC1(C)CS(=O)(=O)N(CC2COCOC2)C1=O	REAL250004713368	0	34	0.0	-13.75	271.06	0.67	-13.08
CN1CCC(CN2C(=O)C(C)(C)CS2(=O)=O)C1=O	REAL250004713369	0	36	0.0	-18.24	292.27	2.68	-15.56
CC1(C)CS(=O)(=O)N(CCOCC2=CC=CC=C2)C1=O	REAL250004713370	0	39	0.0	-14.91	327.21	4.50	-10.41
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NC(C)=N1	REAL250004713371	0	36	0.0	-15.22	307.24	2.46	-12.76
CC1CCCCC1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713372	0	41	0.0	-10.56	297.19	4.29	-6.27
CC(C)CC(=O)OCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713373	0	37	0.0	-15.97	301.14	3.40	-12.57
CC1(C)CS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004713374	0	28	0.0	-13.27	258.99	1.73	-11.54
CCOC(=O)C=CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713375	0	35	0.0	-16.30	304.72	3.21	-13.09
CC1(C)CS(=O)(=O)N(CC2=CC=C(C3CC3)C=C2)C1=O	REAL250004713376	0	39	0.0	-11.82	321.27	6.05	-5.77
CC1(C)CS(=O)(=O)N(CCCC2CCC2)C1=O	REAL250004713377	0	38	0.0	-11.90	305.33	4.51	-7.39
CC1(C)CS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004713378	0	28	0.0	-13.27	258.99	1.73	-11.54
CC1(C)CS(=O)(=O)N(CCC2SCCS2)C1=O	REAL250004713379	0	34	0.0	-14.02	301.07	3.99	-10.03
CCCC(C)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713380	0	43	0.0	-11.71	336.08	5.12	-6.59
CC1(C)CS(=O)(=O)N(CC2=CC(C3CC3)=NO2)C1=O	REAL250004713381	0	35	0.0	-14.97	301.30	3.58	-11.39
CC1(C)CS(=O)(=O)N(CC2=NC=CC=C2Cl)C1=O	REAL250004713382	0	31	0.0	-14.11	274.76	2.72	-11.39
CN1N=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1Cl	REAL250004713383	0	32	0.0	-14.65	293.16	1.97	-12.68
CC1(C)CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713384	0	38	0.0	-11.22	300.17	4.11	-7.11
CCOC(CN1C(=O)C(C)(C)CS1(=O)=O)C1CC1	REAL250004713385	0	39	0.0	-11.93	316.84	4.17	-7.76
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713386	0	31	0.0	-17.07	270.89	2.06	-15.01
CC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713387	0	30	0.0	-16.86	275.41	0.71	-16.15
CC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713388	0	31	0.0	-16.96	271.37	-0.50	-17.46
CC1(C)CS(=O)(=O)N(CC2CC3CC3C2)C1=O	REAL250004713389	0	36	0.0	-11.40	285.67	4.20	-7.20
CC(Cl)=CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713390	0	29	0.0	-12.53	262.11	2.75	-9.78
CC1(C)CS(=O)(=O)N(CC(=O)C2=COC=C2)C1=O	REAL250004713391	0	31	0.0	-22.03	277.97	2.03	-20.00
CC1(C)CS(=O)(=O)N(CC2=NC=CC=C2Cl)C1=O	REAL250004713392	0	31	0.0	-14.11	274.76	2.72	-11.39
CC1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713393	0	31	0.0	-16.81	271.55	-0.53	-17.34
CC(C)C1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713394	0	41	0.0	-11.69	332.47	5.86	-5.83
CC1(C)CS(=O)(=O)N(CC2CCCCC2(C)C)C1=O	REAL250004713395	0	44	0.0	-10.98	318.33	4.62	-6.36
CC1(C)CS(=O)(=O)N(CC2=COC(C3CC3)=N2)C1=O	REAL250004713396	0	35	0.0	-16.23	303.03	0.83	-15.40
CCC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713397	0	33	0.0	-16.47	296.81	1.47	-15.00
CC1(C)CS(=O)(=O)N(CN2N=NC3=CC=CC=C32)C1=O	REAL250004713398	0	34	0.0	-17.55	292.15	2.52	-15.03
CC1(C)CS(=O)(=O)N(CC2=NN=CS2)C1=O	REAL250004713399	0	27	0.0	-16.52	253.35	-0.00	-16.52
CC(C)(C)CNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713400	0	41	0.0	-19.08	331.51	1.71	-17.37
COC(=O)CCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713401	0	37	0.0	-15.57	312.57	3.25	-12.32
CC1(C)CS(=O)(=O)N(CC2=NOC(C3CCC3)=N2)C1=O	REAL250004713402	0	37	0.0	-16.26	313.84	1.50	-14.76
CC1(C)CS(=O)(=O)N(CC2=CC=NC(F)=C2)C1=O	REAL250004713403	0	31	0.0	-14.38	275.31	2.09	-12.29
CC1(C)CS(=O)(=O)N(CC2CCC(F)(F)C2)C1=O	REAL250004713404	0	35	0.0	-12.83	285.29	3.97	-8.86
CC1(C)CS(=O)(=O)N(CCOC2CCOCC2)C1=O	REAL250004713405	0	40	0.0	-14.76	320.38	1.74	-13.02
CC1(C)CS(=O)(=O)N(COC2CCCCC2)C1=O	REAL250004713406	0	39	0.0	-12.08	298.78	2.09	-9.99
CC1=CC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=N1	REAL250004713407	0	40	0.0	-12.38	308.07	3.87	-8.51
CC1OCCC1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713408	0	36	0.0	-11.83	279.28	1.67	-10.16
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CC=C2F)C1=O	REAL250004713409	0	34	0.0	-21.62	299.43	3.97	-17.65
CC1(C)COC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713410	0	39	0.0	-13.48	309.65	2.78	-10.70
CC1(C)CS(=O)(=O)N(CC2=NC(CC3CC3)=NO2)C1=O	REAL250004713411	0	37	0.0	-15.29	318.80	1.69	-13.60
CC1=NC=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713412	0	33	0.0	-14.25	273.88	0.80	-13.45
CC1(C)CS(=O)(=O)N(CC2=CC(Cl)=CC=N2)C1=O	REAL250004713413	0	31	0.0	-14.29	285.72	2.59	-11.70
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1F	REAL250004713414	0	35	0.0	-13.22	300.47	4.63	-8.59
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1C#N	REAL250004713415	0	36	0.0	-14.43	313.74	4.81	-9.62
COC1CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713416	0	36	0.0	-12.81	294.94	1.91	-10.90
CC1(C)CS(=O)(=O)N(CC2=NC(C3CCC3)=NO2)C1=O	REAL250004713417	0	37	0.0	-15.38	313.71	1.45	-13.93
CC1=NN(CCN2C(=O)C(C)(C)CS2(=O)=O)C(=O)O1	REAL250004713418	0	34	0.0	-19.70	299.63	-0.79	-20.49
CC(CN1C(=O)C(C)(C)CS1(=O)=O)C(C)(C)C	REAL250004713419	0	40	0.0	-11.04	297.79	3.55	-7.49
CC1(C)COC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713420	0	39	0.0	-13.48	309.65	2.78	-10.70
CC(C(=O)C(C)(C)C)N1C(=O)C(C)(C)CS1(=O)=O	REAL250004713421	0	39	0.0	-15.58	304.23	4.29	-11.29
CC1(C)CS(=O)(=O)N(CC2CCC(C)(C)CO2)C1=O	REAL250004713422	0	42	0.0	-12.13	322.16	4.09	-8.04
CC(C)(C)SCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713423	0	41	0.0	-13.11	336.86	4.87	-8.24
CCC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713424	0	38	0.0	-11.75	315.02	5.39	-6.36
CC1=NOC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713425	0	31	0.0	-13.85	263.47	2.00	-11.85
CC(C)C(O)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713426	0	38	0.0	-12.40	302.23	0.70	-11.70
CC1=NSC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713427	0	31	0.0	-13.54	280.69	2.32	-11.22
CC1(C)CS(=O)(=O)N(CC2CCC3(CCC3)O2)C1=O	REAL250004713428	0	40	0.0	-13.89	317.18	3.59	-10.30
CC1(C)CS(=O)(=O)N(CCCOC(F)(F)F)C1=O	REAL250004713429	0	32	0.0	-12.97	287.63	1.31	-11.66
CC1(C)CS(=O)(=O)N(CCCCS(C)(=O)=O)C1=O	REAL250004713430	0	37	0.0	-22.15	320.75	0.00	-22.15
CC1(C)CS(=O)(=O)N(CCN2CCOC2=O)C1=O	REAL250004713431	0	34	0.0	-23.04	290.60	1.02	-22.02
CC1(C)CS(=O)(=O)N(CC2CCCC(C)(C)O2)C1=O	REAL250004713432	0	42	0.0	-12.99	321.75	3.67	-9.32
CC1(C)CS(=O)(=O)N(CCN2C=NN=N2)C1=O	REAL250004713433	0	30	0.0	-19.34	265.03	1.08	-18.26
COC1=NSC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713434	0	32	0.0	-12.51	283.06	0.91	-11.60
CC1(C)CS(=O)(=O)N(CCC2CCCC2(F)F)C1=O	REAL250004713435	0	38	0.0	-14.56	310.70	4.38	-10.18
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)O2)C1=O	REAL250004713436	0	30	0.0	-15.09	276.10	2.59	-12.50
CC1(C)CS(=O)(=O)N(CC2=C(Cl)N=CS2)C1=O	REAL250004713437	0	28	0.0	-14.17	272.62	1.57	-12.60
CC1=CON=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713438	0	31	0.0	-15.21	268.16	1.85	-13.36
CC1(C)CS(=O)(=O)N(CCC(O)C2=CC=CC=C2)C1=O	REAL250004713439	0	39	0.0	-13.98	324.12	2.34	-11.64
CC1(C)CS(=O)(=O)N(CC2=NC3=C(CCCC3)O2)C1=O	REAL250004713440	0	38	0.0	-17.36	313.16	1.29	-16.07
CC1(C)CS(=O)(=O)N(CC2CC3CCCC3O2)C1=O	REAL250004713441	0	40	0.0	-12.95	310.89	4.03	-8.92
CC1(C)CS(=O)(=O)N(CC2CC3(CCC3)CO2)C1=O	REAL250004713442	0	40	0.0	-13.33	316.66	3.45	-9.88
CC1(C)CS(=O)(=O)N(CC2CC3C(C2)C3(F)F)C1=O	REAL250004713443	0	36	0.0	-13.29	297.24	4.32	-8.97
CC1(C)CS(=O)(=O)N(COC(=O)C2CC2)C1=O	REAL250004713444	0	32	0.0	-16.96	273.41	2.96	-14.00
CC(F)(F)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713445	0	34	0.0	-14.90	289.90	3.33	-11.57
CC1(C)CS(=O)(=O)N(CC2CCC(C3CC3)O2)C1=O	REAL250004713446	0	40	0.0	-13.53	321.74	3.97	-9.56
CC1(C)CS(=O)(=O)N(CC2CC23CCOC3)C1=O	REAL250004713447	0	37	0.0	-13.05	301.81	2.35	-10.70
CC1(C)CS(=O)(=O)N(CC[C@@H]2C[C@H]2C2CC2)C1=O	REAL250004713448	0	39	0.0	-11.86	320.94	5.48	-6.38
CC1(C)CS(=O)(=O)N(CCSC(F)(F)F)C1=O	REAL250004713449	0	29	0.0	-11.94	278.58	2.70	-9.24
CC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713450	0	31	0.0	-13.45	280.89	1.86	-11.59
CC1(C)CS(=O)(=O)N(CC2=CC=CN=C2[N+](=O)[O-])C1=O	REAL250004713451	0	33	0.0	-22.04	289.32	3.86	-18.18
CC1(C)CS(=O)(=O)N(CCC2=CC=NS2)C1=O	REAL250004713452	0	31	0.0	-14.32	280.26	2.49	-11.83
CC1(C)CS(=O)(=O)N(CC2CCC(C#N)CC2)C1=O	REAL250004713453	0	39	0.0	-14.76	311.82	4.30	-10.46
CC(F)(F)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713454	0	34	0.0	-14.90	289.90	3.33	-11.57
CC(=O)NCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713455	0	41	0.0	-18.61	339.42	1.57	-17.04
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=NS2)C1=O	REAL250004713456	0	30	0.0	-16.42	281.47	1.70	-14.72
CC1(C)CS(=O)(=O)N(CC(=O)C2(Cl)CC2)C1=O	REAL250004713457	0	31	0.0	-14.08	284.56	2.98	-11.10
CN1C=CN=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713458	0	34	0.0	-18.46	295.22	2.50	-15.96
COC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1C	REAL250004713459	0	39	0.0	-15.27	316.75	4.10	-11.17
COCC(CN1C(=O)C(C)(C)CS1(=O)=O)C(C)C	REAL250004713460	0	41	0.0	-12.38	314.32	2.27	-10.11
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)N=N1	REAL250004713461	0	36	0.0	-18.47	300.10	2.58	-15.89
CCOCCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713462	0	39	0.0	-15.68	322.77	1.75	-13.93
CCC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713463	0	34	0.0	-16.60	292.85	0.25	-16.35
CC1(C)CS(=O)(=O)N(CC2CCC3(COC3)O2)C1=O	REAL250004713464	0	38	0.0	-16.41	308.57	0.98	-15.43
CC1(C)CS(=O)(=O)N(CC2CC3COCC3O2)C1=O	REAL250004713465	0	38	0.0	-14.38	302.98	1.02	-13.36
CC1(C)CS(=O)(=O)N(CC2CCC(C3CC3)O2)C1=O	REAL250004713466	0	40	0.0	-13.53	321.74	3.97	-9.56
CC1=CC(C)=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713467	0	37	0.0	-15.07	311.86	3.37	-11.70
CC1(C)CS(=O)(=O)N(CCCCC2(C#N)CCC2)C1=O	REAL250004713468	0	42	0.0	-16.47	344.34	5.25	-11.22
CC1(C)CS(=O)(=O)N(CC2=CC(F)=CC(C#N)=C2)C1=O	REAL250004713469	0	33	0.0	-13.48	301.00	4.37	-9.11
CC(C)C1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713470	0	41	0.0	-13.67	326.03	6.04	-7.63
CC1(C)CS(=O)(=O)N(CCOC2CCOC2)C1=O	REAL250004713471	0	37	0.0	-15.79	302.75	0.92	-14.87
CCC1=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=NO1	REAL250004713472	0	37	0.0	-12.04	302.40	3.59	-8.45
CC1(C)CS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004713473	0	28	0.0	-14.30	258.74	0.92	-13.38
CC1(C)CS(=O)(=O)N(CC2CCC3(CC3)CC2)C1=O	REAL250004713474	0	42	0.0	-11.28	323.03	5.31	-5.97
CC1(C)CS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004713475	0	29	0.0	-11.90	264.00	2.86	-9.04
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCCO2)C1=O	REAL250004713476	0	38	0.0	-18.94	312.55	3.16	-15.78
CC1(C)CS(=O)(=O)N(CC2COC3=CC=CC=C32)C1=O	REAL250004713477	0	37	0.0	-14.07	301.14	3.96	-10.11
CC1(C)CS(=O)(=O)N(CCCOC2CCC2)C1=O	REAL250004713478	0	39	0.0	-13.98	318.30	3.10	-10.88
CC1(C)CS(=O)(=O)N(CCC2=CC=C(F)C=C2)C1=O	REAL250004713479	0	35	0.0	-12.72	301.92	4.74	-7.98
CC1(C)CS(=O)(=O)N(CCCCCC2CC2)C1=O	REAL250004713480	0	41	0.0	-12.04	331.72	5.57	-6.47
CC1=CON=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713481	0	31	0.0	-15.21	268.16	1.85	-13.36
CC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=N1	REAL250004713482	0	33	0.0	-14.34	285.46	1.89	-12.45
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2CF)C1=O	REAL250004713483	0	35	0.0	-15.40	292.40	4.88	-10.52
CC1(C)CS(=O)(=O)N(CCOC(F)F)C1=O	REAL250004713484	0	29	0.0	-14.38	257.04	0.85	-13.53
CC1(C)CS(=O)(=O)N(CCC2CCCC2(F)F)C1=O	REAL250004713485	0	38	0.0	-14.56	310.70	4.38	-10.18
C#CCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713486	0	39	0.0	-13.39	327.39	5.30	-8.09
CC1=CN(C)N=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713487	0	35	0.0	-16.32	293.68	2.19	-14.13
CC(C)C1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713488	0	37	0.0	-16.32	313.82	0.90	-15.42
COCC(C)=CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713489	0	36	0.0	-14.76	297.44	2.12	-12.64
CC1(C)CS(=O)(=O)N(CC2=CON=C2C2CC2)C1=O	REAL250004713490	0	35	0.0	-13.88	295.45	3.58	-10.30
CCOC(=O)[C@@H]1C[C@H]1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713491	0	38	0.0	-16.33	323.46	4.10	-12.23
CN1C=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713492	0	32	0.0	-17.29	277.09	1.62	-15.67
CC1(C)CS(=O)(=O)N(CC(=O)NC(N)=O)C1=O	REAL250004713493	0	30	0.0	-30.21	266.26	-2.52	-32.73
COC1=CC(C)=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713494	0	37	0.0	-16.66	318.00	0.25	-16.41
CC1(C)CS(=O)(=O)N(CC2CCC=CCC2)C1=O	REAL250004713495	0	39	0.0	-11.39	297.35	4.48	-6.91
CC1(C)CS(=O)(=O)N(CC2CC(F)(F)CO2)C1=O	REAL250004713496	0	33	0.0	-14.79	281.47	1.88	-12.91
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1C	REAL250004713497	0	38	0.0	-13.02	312.17	5.12	-7.90
CCN1N=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713498	0	35	0.0	-14.11	291.45	2.38	-11.73
CCOC(=O)C=CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713499	0	35	0.0	-16.30	304.72	3.21	-13.09
CC(C)C1=NOC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713500	0	37	0.0	-15.48	311.31	3.41	-12.07
CCOC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=N1	REAL250004713501	0	38	0.0	-14.57	322.94	1.56	-13.01
C[C@@H]1C[C@H](CN2C(=O)C(C)(C)CS2(=O)=O)C[C@H](C)O1	REAL250004713502	0	42	0.0	-12.39	324.97	3.17	-9.22
CC1(C)CS(=O)(=O)N(CCCC2CCCCC2)C1=O	REAL250004713503	0	44	0.0	-11.67	337.98	5.61	-6.06
CC1(C)CS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004713504	0	32	0.0	-17.69	280.30	1.77	-15.92
CC1(C)CS(=O)(=O)N(CC2OCC3CCOC32)C1=O	REAL250004713505	0	38	0.0	-15.81	302.91	1.04	-14.77
CC1(C)CS(=O)(=O)N(CC(=O)C2=CSC=C2)C1=O	REAL250004713506	0	31	0.0	-19.32	286.05	2.89	-16.43
CC1(C)CS(=O)(=O)N(CC2CCC(F)C2)C1=O	REAL250004713507	0	35	0.0	-12.32	282.22	3.55	-8.77
CC1(C)CS(=O)(=O)N(C[C@@H]2C[C@H]2C2=CC=CC=C2)C1=O	REAL250004713508	0	39	0.0	-13.26	323.29	6.02	-7.24
CC1(C)CS(=O)(=O)N(CC2=C(C3CCC3)OC=N2)C1=O	REAL250004713509	0	38	0.0	-14.89	306.21	1.55	-13.34
CCC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713510	0	34	0.0	-15.95	292.35	2.83	-13.12
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC(=O)N1	REAL250004713511	0	34	0.0	-20.14	295.33	0.55	-19.59
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)C=N2)C1=O	REAL250004713512	0	32	0.0	-15.08	289.66	2.48	-12.60
CC1(C)CS(=O)(=O)N(CC#CC2=CC=CS2)C1=O	REAL250004713513	0	31	0.0	-15.90	291.95	4.47	-11.43
CC1(C)CS(=O)(=O)N(C[C@H]2COCCO2)C1=O	REAL250004713514	0	34	0.0	-14.17	277.31	0.84	-13.33
CC1(C)CS(=O)(=O)N(CC2=CC=CN3C=CN=C23)C1=O	REAL250004713515	0	35	0.0	-18.55	296.77	4.81	-13.74
CC1(C)CS(=O)(=O)N(CC2=CC=CC3=NC=NN32)C1=O	REAL250004713516	0	34	0.0	-18.79	291.51	4.50	-14.29
CCC(=O)C(C)=CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713517	0	34	0.0	-15.51	273.10	3.17	-12.34
CC1(C)CS(=O)(=O)N(CC2CCC(F)CC2)C1=O	REAL250004713518	0	38	0.0	-12.76	296.44	4.04	-8.72
CC1(C)CS(=O)(=O)N(CC2=CC=CC(Cl)=N2)C1=O	REAL250004713519	0	31	0.0	-15.48	285.62	2.52	-12.96
CC1(C)CS(=O)(=O)N(C[C@@H]2C[C@H]3COC[C@H]3O2)C1=O	REAL250004713520	0	38	0.0	-14.19	300.28	1.42	-12.77
CC1(C)CS(=O)(=O)N(CC2=CC=CC(F)=N2)C1=O	REAL250004713521	0	31	0.0	-16.70	275.17	2.02	-14.68
CC(CN1C(=O)C(C)(C)CS1(=O)=O)CC(F)(F)F	REAL250004713522	0	34	0.0	-12.82	283.88	3.16	-9.66
CC1(C)CS(=O)(=O)N(CC2CCOC(C)(C)C2)C1=O	REAL250004713523	0	42	0.0	-12.38	317.31	2.80	-9.58
CC1CC(C)CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713524	0	44	0.0	-11.01	324.09	4.95	-6.06
CC1(C)CS(=O)(=O)N(CC#CC2CCCCC2)C1=O	REAL250004713525	0	40	0.0	-14.55	325.59	5.67	-8.88
CC(=O)OCC#CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713526	0	33	0.0	-18.20	298.72	3.36	-14.84
CC1=CC=CC=C1CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713527	0	38	0.0	-12.63	311.07	5.14	-7.49
CC1(C)CS(=O)(=O)N(CC2CCC(F)(F)CO2)C1=O	REAL250004713528	0	36	0.0	-14.08	297.49	3.15	-10.93
C[C@@H]1CCC[C@H]1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713529	0	38	0.0	-11.23	293.90	4.04	-7.19
CC1(C)CS(=O)(=O)N(CC2=CC3=NC=NN3C=C2)C1=O	REAL250004713530	0	34	0.0	-17.64	295.86	4.35	-13.29
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CS1	REAL250004713531	0	31	0.0	-14.57	280.76	1.62	-12.95
CC(=O)CCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713532	0	36	0.0	-16.13	301.81	3.14	-12.99
CC1(C)CS(=O)(=O)N(CCCCC2CC2)C1=O	REAL250004713533	0	38	0.0	-11.97	310.21	4.78	-7.19
C#CCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713534	0	31	0.0	-17.90	280.11	-0.01	-17.91
CC(=O)CCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713535	0	37	0.0	-16.83	311.99	2.19	-14.64
C#CCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713536	0	31	0.0	-17.90	280.11	-0.01	-17.91
CC1(C)CS(=O)(=O)N(CC2=NN(CCF)C=C2)C1=O	REAL250004713537	0	35	0.0	-16.47	305.13	2.62	-13.85
CCC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC(=O)N1	REAL250004713538	0	37	0.0	-19.48	315.23	1.56	-17.92
CC1(C)CS(=O)(=O)N(CCC2=CC=CC=C2CO)C1=O	REAL250004713539	0	39	0.0	-14.01	320.37	1.96	-12.05
CC1(C)CS(=O)(=O)N(CC2=C(C#N)SC=C2)C1=O	REAL250004713540	0	30	0.0	-14.52	273.02	3.62	-10.90
CCC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713541	0	34	0.0	-15.95	292.35	2.83	-13.12
CC1(C)CS(=O)(=O)N(CC2CCCCNC2=O)C1=O	REAL250004713542	0	39	0.0	-17.64	294.84	0.50	-17.14
COC1=CC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=N1	REAL250004713543	0	38	0.0	-16.14	315.93	1.44	-14.70
CCCC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713544	0	40	0.0	-14.76	332.53	4.28	-10.48
CC1(C)CS(=O)(=O)N(CC2OCCC2(C)C)C1=O	REAL250004713545	0	39	0.0	-13.48	302.71	2.79	-10.69
CC(CC(F)F)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713546	0	34	0.0	-12.98	280.33	3.08	-9.90
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(F)=C1	REAL250004713547	0	35	0.0	-13.84	294.04	4.59	-9.25
CC1(C)CS(=O)(=O)N(CC2CCCC(F)C2)C1=O	REAL250004713548	0	38	0.0	-11.63	297.95	4.10	-7.53
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713549	0	30	0.0	-17.55	265.70	-0.56	-18.11
CC1(C)CS(=O)(=O)N(CC2=NN=C(N)O2)C1=O	REAL250004713550	0	29	0.0	-18.41	259.55	-5.76	-24.17
CC1(C)CS(=O)(=O)N(CCC2COC(C)(C)O2)C1=O	REAL250004713551	0	40	0.0	-14.17	325.50	2.06	-12.11
CC1(C)CS(=O)(=O)N(CC2=CC=CC3=NC=CN32)C1=O	REAL250004713552	0	35	0.0	-15.54	291.24	4.16	-11.38
CC1(C)CS(=O)(=O)N(CC2=CSC3=CN=CN23)C1=O	REAL250004713553	0	32	0.0	-13.65	284.95	3.97	-9.68
CC1(C)CS(=O)(=O)N(CCOC2(C#N)CCC2)C1=O	REAL250004713554	0	37	0.0	-15.12	312.09	2.92	-12.20
CC1(C)CS(=O)(=O)N(CC2=NC=CC=C2F)C1=O	REAL250004713555	0	31	0.0	-15.72	269.70	2.24	-13.48
CC1=CC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713556	0	33	0.0	-18.26	294.26	2.17	-16.09
CC1=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)OC=N1	REAL250004713557	0	33	0.0	-18.35	290.08	-0.57	-18.92
CC1=NOC=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713558	0	33	0.0	-20.48	292.13	2.13	-18.35
CC1(C)CS(=O)(=O)N(CC2CCC(=O)NC2)C1=O	REAL250004713559	0	36	0.0	-16.04	286.15	0.44	-15.60
CC1(C)CS(=O)(=O)N(CCC2CCCC(=O)O2)C1=O	REAL250004713560	0	38	0.0	-19.06	312.81	3.67	-15.39
C[C@@H]1CCO[C@@H]1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713561	0	36	0.0	-13.56	283.44	1.98	-11.58
CCCN1C=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713562	0	38	0.0	-16.89	320.12	3.24	-13.65
CC1(C)CS(=O)(=O)N(CCOC(C#N)C2CC2)C1=O	REAL250004713563	0	37	0.0	-17.05	318.93	3.48	-13.57
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C3CC3)=C2)C1=O	REAL250004713564	0	39	0.0	-12.71	322.97	6.01	-6.70
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C3CC3)=C2)C1=O	REAL250004713565	0	39	0.0	-12.71	322.97	6.01	-6.70
CC1(C)CS(=O)(=O)N(CC2=CN=C(C3CC3)N=C2)C1=O	REAL250004713566	0	37	0.0	-14.55	315.98	3.56	-10.99
COCC1=NOC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713567	0	35	0.0	-17.27	303.17	1.15	-16.12
CC1(C)CS(=O)(=O)N(CC2=C(C(F)F)OC=N2)C1=O	REAL250004713568	0	31	0.0	-15.35	276.28	-0.56	-15.91
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CN=C2)C1=O	REAL250004713569	0	33	0.0	-17.71	289.87	2.13	-15.58
CC1(C)CS(=O)(=O)N(CC(=O)C2=CSN=C2)C1=O	REAL250004713570	0	30	0.0	-19.84	280.63	1.63	-18.21
CC1=CC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=NN1C	REAL250004713571	0	37	0.0	-21.58	318.72	2.35	-19.23
CC1(C)CS(=O)(=O)N(CC2CCCCCO2)C1=O	REAL250004713572	0	39	0.0	-12.50	299.89	3.48	-9.02
C=C(Cl)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713573	0	32	0.0	-12.91	286.94	3.53	-9.38
COCC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713574	0	34	0.0	-19.01	299.95	-4.09	-23.10
CC1=C(CN2C(=O)C(C)(C)CS2(=O)=O)N(C)N=C1	REAL250004713575	0	35	0.0	-12.92	282.21	2.18	-10.74
C[C@@H]1[C@@H](CN2C(=O)C(C)(C)CS2(=O)=O)C1(F)F	REAL250004713576	0	32	0.0	-14.64	277.83	3.24	-11.40
CC1(C)CS(=O)(=O)N(CCC2CC3CCC2C3)C1=O	REAL250004713577	0	42	0.0	-11.52	317.99	5.14	-6.38
CC1(C)CS(=O)(=O)N(CC2=CN(C3CC3)N=N2)C1=O	REAL250004713578	0	35	0.0	-18.82	300.66	1.94	-16.88
CC1=CC=C(F)C(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713579	0	35	0.0	-13.70	294.12	4.58	-9.12
CC1(C)CS(=O)(=O)N(CC=CBr)C1=O	REAL250004713580	0	26	0.0	-12.22	248.40	2.18	-10.04
CC1(C)CS(=O)(=O)N(CC2=COC(C(F)F)=N2)C1=O	REAL250004713581	0	31	0.0	-19.26	284.50	-0.47	-19.73
CCN1C=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)C=N1	REAL250004713582	0	37	0.0	-20.32	321.17	2.66	-17.66
CC1(C)CS(=O)(=O)N(CC2CC2(F)F)C1=O	REAL250004713583	0	29	0.0	-15.20	258.02	2.60	-12.60
CC1(C)CS(=O)(=O)N(CC2C=CCCC2)C1=O	REAL250004713584	0	36	0.0	-12.11	283.08	3.96	-8.15
CC1(C)CS(=O)(=O)N(CC2CC3(CC3(F)F)C2)C1=O	REAL250004713585	0	36	0.0	-14.38	308.24	4.54	-9.84
CC1(C)CS(=O)(=O)N(CC=C2CCOCC2)C1=O	REAL250004713586	0	37	0.0	-13.28	297.95	2.37	-10.91
CC1=NN(C)C(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713587	0	35	0.0	-17.33	295.09	2.12	-15.21
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=C1F	REAL250004713588	0	35	0.0	-11.55	298.69	4.65	-6.90
CC1(C)CS(=O)(=O)N(CC2=CSN=C2)C1=O	REAL250004713589	0	28	0.0	-12.08	258.03	1.57	-10.51
CC1=NN(C)C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713590	0	37	0.0	-19.39	316.70	2.35	-17.04
CC1(C)CS(=O)(=O)N(CC2CC3=CC=CC=C3O2)C1=O	REAL250004713591	0	37	0.0	-15.84	307.87	4.14	-11.70
CC1(C)CS(=O)(=O)N(CC2CC3(CCC3)C2)C1=O	REAL250004713592	0	39	0.0	-11.28	310.40	4.80	-6.48
CC1(C)CS(=O)(=O)N(CC2=CON=C2C2CCC2)C1=O	REAL250004713593	0	38	0.0	-15.49	318.09	4.22	-11.27
CC(C)(C)CNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713594	0	41	0.0	-19.08	331.51	1.71	-17.37
CC1(C)CS(=O)(=O)N(CC2CC3(CC3)C2)C1=O	REAL250004713595	0	36	0.0	-11.51	293.89	4.34	-7.17
CC1(C)CS(=O)(=O)N(CC(=O)N2CCOCC2)C1=O	REAL250004713596	0	37	0.0	-18.73	303.08	0.16	-18.57
CC1(C)CS(=O)(=O)N(CCC2CCCCC2)C1=O	REAL250004713597	0	41	0.0	-11.76	316.30	4.84	-6.92
CC1(C)CS(=O)(=O)N(CCC2CCOCC2)C1=O	REAL250004713598	0	39	0.0	-13.30	307.43	2.44	-10.86
CN1C=NN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713599	0	31	0.0	-19.05	266.02	2.95	-16.10
CC1(C)CS(=O)(=O)N(CC2=CSC(Cl)=C2)C1=O	REAL250004713600	0	29	0.0	-10.99	280.29	3.50	-7.49
COC1=CC=C(C)N=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713601	0	38	0.0	-15.88	313.89	3.05	-12.83
COC1(OC)CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713602	0	40	0.0	-12.93	321.51	1.93	-11.00
CC1(C)CS(=O)(=O)N(CC2CC(C(F)(F)F)C2)C1=O	REAL250004713603	0	35	0.0	-12.18	295.84	3.87	-8.31
C=CCC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713604	0	39	0.0	-13.79	319.86	6.07	-7.72
C=CCC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713605	0	39	0.0	-12.51	329.46	5.91	-6.60
CCN(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713606	0	35	0.0	-20.46	292.22	1.58	-18.88
CCN(CC)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713607	0	38	0.0	-19.95	312.19	2.49	-17.46
CC1(C)CS(=O)(=O)N(CCCC2CCCC2)C1=O	REAL250004713608	0	41	0.0	-11.75	321.49	5.03	-6.72
CC1(C)CS(=O)(=O)N(CC2C=CCCCC2)C1=O	REAL250004713609	0	39	0.0	-11.15	298.01	4.50	-6.65
CC1(C)CS(=O)(=O)N(CC2CCCC(C)(C)C2)C1=O	REAL250004713610	0	44	0.0	-10.90	325.42	4.91	-5.99
CCC1=CSC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713611	0	34	0.0	-13.87	301.94	2.43	-11.44
COC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1C	REAL250004713612	0	38	0.0	-13.14	319.34	1.37	-11.77
CC1(C)CS(=O)(=O)N(CCC2COCCO2)C1=O	REAL250004713613	0	37	0.0	-14.19	301.11	0.90	-13.29
CC1(CCCN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713614	0	38	0.0	-11.88	305.23	4.36	-7.52
COCC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713615	0	35	0.0	-17.62	304.55	1.12	-16.50
CC1(C)CC1CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713616	0	38	0.0	-12.03	307.25	4.36	-7.67
CCC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713617	0	34	0.0	-16.59	292.37	2.84	-13.75
CC1(C)CS(=O)(=O)N(CC2CC(CO)CO2)C1=O	REAL250004713618	0	37	0.0	-14.87	299.19	-0.49	-15.36
CCC1CCC(CN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713619	0	44	0.0	-11.22	330.74	5.27	-5.95
CCC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713620	0	33	0.0	-19.04	287.55	-2.38	-21.42
CC1=C(CN2C(=O)C(C)(C)CS2(=O)=O)N(C)N=C1	REAL250004713621	0	35	0.0	-12.92	282.21	2.18	-10.74
CC1(C)CS(=O)(=O)N(CC2CC3(CC3F)C2)C1=O	REAL250004713622	0	36	0.0	-12.38	299.07	4.50	-7.88
CC1(C)CS(=O)(=O)N(CC2=CC(C3CC3)=NO2)C1=O	REAL250004713623	0	35	0.0	-14.97	301.30	3.58	-11.39
CC1CCC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713624	0	38	0.0	-11.13	295.18	4.07	-7.06
CCOC(=O)OCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713625	0	35	0.0	-16.70	301.36	2.86	-13.84
CC1(C)CS(=O)(=O)N(CC2CCCCC23CCC3)C1=O	REAL250004713626	0	45	0.0	-10.79	325.20	5.29	-5.50
CN(C)C1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713627	0	35	0.0	-19.10	302.34	-2.33	-21.43
CC1=CN(C)C(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713628	0	35	0.0	-17.72	292.32	2.94	-14.78
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)N=C2)C1=O	REAL250004713629	0	31	0.0	-13.29	273.45	2.11	-11.18
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)S1	REAL250004713630	0	34	0.0	-14.24	294.46	2.50	-11.74
CC1CCC(CCN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713631	0	44	0.0	-11.60	337.32	5.44	-6.16
CC(CCN1C(=O)C(C)(C)CS1(=O)=O)C(F)F	REAL250004713632	0	34	0.0	-13.50	286.09	3.17	-10.33
COCC1=NC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713633	0	37	0.0	-16.96	319.21	0.83	-16.13
COCCOCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713634	0	39	0.0	-15.79	324.94	0.95	-14.84
CC(C)C1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713635	0	36	0.0	-15.42	308.01	0.60	-14.82
COC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=N1	REAL250004713636	0	38	0.0	-15.92	316.16	1.42	-14.50
CCCCC(O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713637	0	38	0.0	-12.82	307.47	1.62	-11.20
CC1(C)CS(=O)(=O)N(CC(=O)CC(F)(F)F)C1=O	REAL250004713638	0	30	0.0	-21.28	275.46	2.25	-19.03
CC1CCOC1CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713639	0	39	0.0	-13.82	312.88	2.55	-11.27
CC(C)CCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713640	0	41	0.0	-13.45	327.86	3.55	-9.90
CCCC(CCC)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713641	0	43	0.0	-10.95	329.14	4.94	-6.01
CCC(C)CC(C)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713642	0	43	0.0	-10.87	324.94	4.74	-6.13
CCCCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713643	0	36	0.0	-17.73	301.03	3.38	-14.35
CC1=CC=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713644	0	34	0.0	-18.72	299.21	2.93	-15.79
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCO2)C1=O	REAL250004713645	0	35	0.0	-19.49	294.64	2.37	-17.12
CC1(C)CS(=O)(=O)N(CC2=CC=CC(CC#N)=N2)C1=O	REAL250004713646	0	35	0.0	-22.12	310.65	3.20	-18.92
CC1(C)CS(=O)(=O)N(CC2=CC=NC=N2)C1=O	REAL250004713647	0	30	0.0	-14.75	263.71	1.90	-12.85
CC1(C)CS(=O)(=O)N(CCC=CBr)C1=O	REAL250004713648	0	29	0.0	-11.80	269.90	2.93	-8.87
CC(C)(C)C1CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713649	0	44	0.0	-11.04	335.47	5.20	-5.84
CC1(C)CC(CCN2C(=O)C(C)(C)CS2(=O)=O)CO1	REAL250004713650	0	42	0.0	-13.14	332.65	3.19	-9.95
COC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=N1	REAL250004713651	0	35	0.0	-13.94	300.97	0.60	-13.34
COC1=CC=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713652	0	35	0.0	-15.52	293.03	2.59	-12.93
CC1=CN=C(F)C(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713653	0	34	0.0	-15.94	289.16	2.67	-13.27
CC1=CC(F)=NC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713654	0	34	0.0	-16.36	290.18	2.91	-13.45
CC1(C)CS(=O)(=O)N(CC2CCC(CO)CO2)C1=O	REAL250004713655	0	40	0.0	-14.97	316.99	0.31	-14.66
CC1(C)CS(=O)(=O)N(CC2=NC=CS2)C1=O	REAL250004713656	0	28	0.0	-14.01	259.00	1.05	-12.96
CC1(C)CS(=O)(=O)N(CC2COCC(C)(C)O2)C1=O	REAL250004713657	0	40	0.0	-13.27	313.70	2.28	-10.99
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)O1	REAL250004713658	0	34	0.0	-16.24	286.11	0.00	-16.24
CCC1=NSC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713659	0	33	0.0	-13.98	297.34	1.80	-12.18
CC1=NSC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713660	0	30	0.0	-14.14	275.77	1.20	-12.94
CC1(C)CS(=O)(=O)N(CC2(C3CCCO3)CC2)C1=O	REAL250004713661	0	40	0.0	-11.04	307.03	3.33	-7.71
CC1(C)CS(=O)(=O)N(CCC2CCCOC2)C1=O	REAL250004713662	0	39	0.0	-12.82	307.57	2.45	-10.37
CC1CCC(CCN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713663	0	39	0.0	-13.67	313.46	2.75	-10.92
CN1C=C(CCN2C(=O)C(C)(C)CS2(=O)=O)N=N1	REAL250004713664	0	34	0.0	-20.23	292.30	1.15	-19.08
CC1(C)CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713665	0	36	0.0	-18.78	300.45	2.09	-16.69
COC1=NC(C)=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713666	0	37	0.0	-17.82	317.57	-0.84	-18.66
C=C(Br)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713667	0	29	0.0	-12.46	270.01	2.85	-9.61
CC1=NC=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713668	0	33	0.0	-14.25	273.88	0.80	-13.45
CC1(C)CS(=O)(=O)N(CC2CCC=CCCC2)C1=O	REAL250004713669	0	42	0.0	-11.22	310.00	4.86	-6.36
CC1=NOC(C)=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713670	0	38	0.0	-12.00	297.06	4.19	-7.81
NC(=O)NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713671	0	34	0.0	-28.62	285.28	-1.14	-29.76
CC1=NN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713672	0	34	0.0	-18.21	284.90	-1.75	-19.96
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1=CC=CN1	REAL250004713673	0	36	0.0	-20.25	299.85	3.15	-17.10
CNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713674	0	33	0.0	-18.79	271.24	0.04	-18.75
CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713675	0	36	0.0	-18.32	293.14	0.87	-17.45
C=CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713676	0	37	0.0	-17.97	305.95	1.42	-16.55
CC(C)OCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713677	0	39	0.0	-12.60	306.35	3.56	-9.04
N#CCCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713678	0	37	0.0	-24.87	313.99	1.37	-23.50
CC(C)OC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713679	0	38	0.0	-15.79	309.28	4.16	-11.63
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCCC1	REAL250004713680	0	42	0.0	-10.53	310.10	5.43	-5.10
CC1=CC=CC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713681	0	39	0.0	-13.42	304.77	5.99	-7.43
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004713682	0	36	0.0	-13.36	292.38	5.30	-8.06
CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713683	0	36	0.0	-12.84	286.08	2.81	-10.03
CCOC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713684	0	35	0.0	-15.71	289.03	3.45	-12.26
COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713685	0	32	0.0	-15.81	267.18	2.53	-13.28
N#CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713686	0	33	0.0	-16.66	275.06	3.57	-13.09
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004713687	0	36	0.0	-12.10	298.92	5.37	-6.73
CN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713688	0	36	0.0	-18.97	289.09	1.95	-17.02
CC1=CC=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C=C1	REAL250004713689	0	39	0.0	-11.79	313.61	5.97	-5.82
CCCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713690	0	39	0.0	-18.26	314.64	1.63	-16.63
CC(C)NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713691	0	39	0.0	-18.29	313.77	1.68	-16.61
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCCO1	REAL250004713692	0	40	0.0	-12.55	305.80	3.86	-8.69
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)NC1CC1	REAL250004713693	0	37	0.0	-18.27	302.84	1.75	-16.52
CC1=CC=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713694	0	39	0.0	-11.78	313.87	5.96	-5.82
C=C(Cl)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713695	0	30	0.0	-11.73	260.34	3.32	-8.41
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004713696	0	36	0.0	-11.16	298.55	5.36	-5.80
CC(C)(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713697	0	40	0.0	-15.80	314.03	4.21	-11.59
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NO1	REAL250004713698	0	32	0.0	-14.42	267.67	2.87	-11.55
CC(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713699	0	38	0.0	-11.02	293.59	4.31	-6.71
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004713700	0	36	0.0	-12.10	298.92	5.37	-6.73
CC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004713701	0	35	0.0	-15.35	289.87	3.43	-11.92
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCO1	REAL250004713702	0	37	0.0	-13.30	287.17	3.01	-10.29
CC1=CC=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713703	0	39	0.0	-11.78	313.87	5.96	-5.82
C#CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713704	0	35	0.0	-17.93	298.59	1.37	-16.56
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC(F)(F)F	REAL250004713705	0	32	0.0	-11.41	272.64	3.41	-8.00
CC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713706	0	35	0.0	-14.67	289.50	3.48	-11.19
CC1=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004713707	0	34	0.0	-17.19	284.27	0.83	-16.36
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC=CCl	REAL250004713708	0	30	0.0	-11.69	262.40	3.45	-8.24
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NOC=C1	REAL250004713709	0	32	0.0	-15.39	267.92	2.61	-12.78
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCO1	REAL250004713710	0	37	0.0	-13.30	287.17	3.01	-10.29
CC1=CC=CC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713711	0	39	0.0	-13.42	304.77	5.99	-7.43
CCC1=NN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713712	0	37	0.0	-17.60	306.21	-0.99	-18.59
CC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713713	0	34	0.0	-15.97	284.51	0.91	-15.06
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)N1CCC1	REAL250004713714	0	37	0.0	-20.42	300.80	2.48	-17.94
CCC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713715	0	37	0.0	-15.06	305.75	1.53	-13.53
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004713716	0	35	0.0	-13.91	287.67	3.50	-10.41
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSC=N1	REAL250004713717	0	32	0.0	-14.05	277.24	2.30	-11.75
CC(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713718	0	38	0.0	-11.02	293.59	4.31	-6.71
CCN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713719	0	39	0.0	-19.03	310.90	2.96	-16.07
CCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713720	0	41	0.0	-11.11	318.70	5.39	-5.72
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCC1	REAL250004713721	0	39	0.0	-10.58	292.27	4.85	-5.73
CCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713722	0	41	0.0	-11.11	318.70	5.39	-5.72
CCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713723	0	38	0.0	-11.22	297.28	4.60	-6.62
CCCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713724	0	44	0.0	-11.06	340.20	6.17	-4.89
CCCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713725	0	44	0.0	-11.06	340.20	6.17	-4.89
CN1C=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713726	0	36	0.0	-16.28	285.21	3.85	-12.43
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004713727	0	35	0.0	-13.91	287.67	3.50	-10.41
CCCCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713728	0	42	0.0	-12.61	329.07	4.39	-8.22
CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713729	0	36	0.0	-12.84	286.08	2.81	-10.03
CC1=C(C)OC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713730	0	38	0.0	-17.58	311.51	1.45	-16.13
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCN1C=CC=N1	REAL250004713731	0	36	0.0	-15.38	295.42	3.27	-12.11
N#CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713732	0	34	0.0	-18.58	292.16	0.60	-17.98
CCC1=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004713733	0	37	0.0	-16.60	305.76	1.60	-15.00
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004713734	0	36	0.0	-11.16	298.55	5.36	-5.80
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004713735	0	36	0.0	-13.36	292.38	5.30	-8.06
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1C1C=CCCC1	REAL250004713736	0	37	0.0	-11.32	283.12	4.64	-6.68
CN1N=NN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713737	0	34	0.0	-18.46	275.23	1.49	-16.97
CCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713738	0	34	0.0	-16.53	276.61	3.21	-13.32
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCN1C=NC=N1	REAL250004713739	0	35	0.0	-16.36	290.18	4.70	-11.66
C[Si](C)(C)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713740	0	38	0.0	-10.89	296.39	6.95	-3.94
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCCC1	REAL250004713741	0	42	0.0	-10.53	310.10	5.43	-5.10
CC1=NON=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713742	0	34	0.0	-16.78	279.71	1.91	-14.87
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOCCO	REAL250004713743	0	37	0.0	-15.61	297.45	-0.24	-15.85
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NO1	REAL250004713744	0	32	0.0	-14.42	267.67	2.87	-11.55
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CC1	REAL250004713745	0	35	0.0	-16.30	287.76	4.00	-12.30
CC(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713746	0	37	0.0	-16.06	297.45	3.83	-12.23
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCOCC1	REAL250004713747	0	40	0.0	-11.67	300.96	3.04	-8.63
COC(=O)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713748	0	38	0.0	-16.41	309.67	3.86	-12.55
CSCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713749	0	36	0.0	-12.82	298.94	4.29	-8.53
COCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713750	0	42	0.0	-12.73	330.88	3.68	-9.05
CC1=CN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713751	0	35	0.0	-16.84	290.18	0.84	-16.00
CN1N=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713752	0	35	0.0	-15.87	280.99	3.73	-12.14
CC1(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)COC1	REAL250004713753	0	37	0.0	-11.25	282.40	2.59	-8.66
CCSCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713754	0	36	0.0	-11.95	299.23	4.37	-7.58
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCOC1	REAL250004713755	0	37	0.0	-12.40	284.74	2.37	-10.03
CC(C)OCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713756	0	42	0.0	-12.91	330.01	3.83	-9.08
C=CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713757	0	36	0.0	-11.37	288.52	4.39	-6.98
CCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713758	0	38	0.0	-11.22	297.28	4.60	-6.62
CON(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713759	0	37	0.0	-16.82	303.01	1.85	-14.97
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCOCC1	REAL250004713760	0	40	0.0	-11.67	300.96	3.04	-8.63
COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713761	0	32	0.0	-15.81	267.18	2.53	-13.28
CCC1=CN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713762	0	38	0.0	-16.47	311.71	1.63	-14.84
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC(Cl)=CCl	REAL250004713763	0	30	0.0	-11.28	273.05	4.00	-7.28
CCOC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713764	0	35	0.0	-15.71	289.03	3.45	-12.26
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CCCC1	REAL250004713765	0	41	0.0	-16.12	320.53	5.11	-11.01
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCC1	REAL250004713766	0	36	0.0	-10.73	280.20	4.34	-6.39
CCOCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713767	0	39	0.0	-13.00	309.73	3.09	-9.91
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1CCCC1	REAL250004713768	0	42	0.0	-11.06	318.88	5.63	-5.43
COCCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713769	0	40	0.0	-14.81	319.70	2.14	-12.67
CC(C)(C#N)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713770	0	42	0.0	-14.07	330.22	5.13	-8.94
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1(CO)COC1	REAL250004713771	0	38	0.0	-13.91	294.47	-0.02	-13.93
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCOC1	REAL250004713772	0	40	0.0	-11.65	301.23	3.05	-8.60
CC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NN1C	REAL250004713773	0	39	0.0	-16.87	315.29	3.46	-13.41
COCCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713774	0	38	0.0	-16.32	310.34	2.28	-14.04
N#CC=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713775	0	31	0.0	-15.08	266.67	3.45	-11.63
CSCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713776	0	36	0.0	-12.82	298.94	4.29	-8.53
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC=CCl	REAL250004713777	0	30	0.0	-11.69	262.40	3.45	-8.24
N#CC1(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)CC1	REAL250004713778	0	34	0.0	-15.60	280.68	3.97	-11.63
CN1N=CC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713779	0	36	0.0	-15.97	292.01	2.90	-13.07
COCC#CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713780	0	35	0.0	-15.92	294.28	2.81	-13.11
COCCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713781	0	40	0.0	-14.81	319.70	2.14	-12.67
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NC=CS1	REAL250004713782	0	32	0.0	-13.73	277.41	2.44	-11.29
CCCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713783	0	44	0.0	-11.06	340.20	6.17	-4.89
COC(=O)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713784	0	38	0.0	-16.41	309.67	3.86	-12.55
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004713785	0	36	0.0	-11.16	298.55	5.36	-5.80
CC1=CC=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713786	0	38	0.0	-13.37	296.07	3.97	-9.40
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004713787	0	37	0.0	-15.65	301.15	3.54	-12.11
CC(C)(C)OCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713788	0	42	0.0	-12.41	320.38	3.94	-8.47
C=C(CC)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713789	0	36	0.0	-10.62	285.51	4.25	-6.37
CC1=CC=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713790	0	37	0.0	-16.71	304.63	3.17	-13.54
CN1C=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)N=N1	REAL250004713791	0	35	0.0	-18.43	289.74	1.80	-16.63
C=CCCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713792	0	38	0.0	-16.25	310.98	4.53	-11.72
C=CCCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713793	0	38	0.0	-16.25	310.98	4.53	-11.72
CC1CCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)CC1	REAL250004713794	0	45	0.0	-10.47	330.62	6.01	-4.46
CC1CCCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004713795	0	45	0.0	-10.25	330.86	6.01	-4.24
CC#CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713796	0	34	0.0	-12.97	282.12	4.51	-8.46
CC(C)(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713797	0	39	0.0	-11.99	302.90	1.02	-10.97
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCOC1	REAL250004713798	0	37	0.0	-12.40	284.74	2.37	-10.03
CCC=CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713799	0	39	0.0	-11.18	310.10	5.22	-5.96
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCCCC1	REAL250004713800	0	45	0.0	-10.40	320.85	5.82	-4.58
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOCC1CC1	REAL250004713801	0	40	0.0	-12.77	317.75	4.39	-8.38
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004713802	0	35	0.0	-11.96	292.03	3.61	-8.35
COC(C)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713803	0	36	0.0	-11.72	282.36	3.17	-8.55
CC(C)(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713804	0	39	0.0	-11.99	302.90	1.02	-10.97
CCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713805	0	38	0.0	-11.22	297.28	4.60	-6.62
CC1=CC=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713806	0	38	0.0	-13.89	309.14	4.16	-9.73
N#CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713807	0	33	0.0	-16.66	275.06	3.57	-13.09
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1CCCO1	REAL250004713808	0	40	0.0	-13.09	310.77	3.40	-9.69
CC(C)(C)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713809	0	44	0.0	-10.90	330.94	5.52	-5.38
COC(C)(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713810	0	42	0.0	-12.29	317.80	3.11	-9.18
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOCC(F)F	REAL250004713811	0	36	0.0	-16.75	299.09	3.13	-13.62
COCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713812	0	36	0.0	-13.02	287.88	2.12	-10.90
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCC1	REAL250004713813	0	39	0.0	-10.58	292.27	4.85	-5.73
CC(C)(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713814	0	41	0.0	-10.89	309.51	4.72	-6.17
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1CC1	REAL250004713815	0	36	0.0	-11.25	285.90	4.60	-6.65
CN1N=CC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713816	0	36	0.0	-15.97	292.01	2.90	-13.07
CC(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713817	0	37	0.0	-16.06	297.45	3.83	-12.23
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1OCCO1	REAL250004713818	0	38	0.0	-13.95	301.81	1.93	-12.02
C=C(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713819	0	36	0.0	-11.12	288.95	4.26	-6.86
CC(C)SCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713820	0	39	0.0	-11.90	317.49	5.01	-6.89
CC(C)(C)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713821	0	44	0.0	-10.90	330.94	5.52	-5.38
O=C1NCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713822	0	35	0.0	-22.02	284.28	-0.37	-22.39
CC(C#N)OCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713823	0	37	0.0	-16.84	305.67	3.26	-13.58
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C(F)F	REAL250004713824	0	31	0.0	-16.33	268.44	2.64	-13.69
CC1=NOC(C)=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713825	0	38	0.0	-12.00	297.06	4.19	-7.81
CN1C=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713826	0	36	0.0	-16.53	295.81	3.00	-13.53
C=CCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713827	0	42	0.0	-11.28	331.52	5.95	-5.33
O=C(CC1CC1)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713828	0	38	0.0	-16.53	307.91	4.76	-11.77
CC(C)CC(C)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713829	0	44	0.0	-10.21	325.43	5.43	-4.78
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CCC1	REAL250004713830	0	38	0.0	-16.03	303.78	4.51	-11.52
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004713831	0	35	0.0	-12.58	294.06	3.59	-8.99
CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713832	0	36	0.0	-12.84	286.08	2.81	-10.03
CC1CCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713833	0	40	0.0	-13.35	308.53	3.65	-9.70
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CCCC1	REAL250004713834	0	41	0.0	-16.12	320.53	5.11	-11.01
COCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713835	0	35	0.0	-19.65	289.44	2.58	-17.07
CC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713836	0	34	0.0	-15.97	284.51	0.91	-15.06
COCCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713837	0	40	0.0	-14.81	319.70	2.14	-12.67
CC1=NC(C)=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713838	0	38	0.0	-15.70	305.38	1.50	-14.20
CC1=NN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713839	0	34	0.0	-18.21	284.90	-1.75	-19.96
CC1(C(=O)CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)CC1	REAL250004713840	0	38	0.0	-16.05	305.48	4.36	-11.69
CCN1N=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713841	0	38	0.0	-15.64	304.95	4.54	-11.10
CN1N=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713842	0	34	0.0	-18.11	284.17	1.08	-17.03
CC(C)(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713843	0	40	0.0	-15.80	314.03	4.21	-11.59
COCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713844	0	39	0.0	-12.27	309.38	2.90	-9.37
CC(C)(C#N)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713845	0	39	0.0	-14.66	309.04	4.32	-10.34
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCCF	REAL250004713846	0	35	0.0	-11.96	282.29	3.97	-7.99
CC(C)SCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713847	0	39	0.0	-11.90	317.49	5.01	-6.89
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CN=NS1	REAL250004713848	0	31	0.0	-13.14	271.57	1.93	-11.21
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSN=N1	REAL250004713849	0	31	0.0	-15.85	271.37	1.67	-14.18
C=C(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713850	0	36	0.0	-11.12	288.95	4.26	-6.86
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCCCF	REAL250004713851	0	38	0.0	-12.60	303.79	4.75	-7.85
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004713852	0	41	0.0	-13.92	313.01	4.52	-9.40
CCOC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713853	0	35	0.0	-15.71	289.03	3.45	-12.26
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NSN=C1	REAL250004713854	0	31	0.0	-13.86	270.42	1.24	-12.62
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1=CON=C1	REAL250004713855	0	35	0.0	-13.80	289.56	3.46	-10.34
CC(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713856	0	36	0.0	-13.72	286.36	0.53	-13.19
CCCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713857	0	39	0.0	-18.26	314.64	1.63	-16.63
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSC=C1	REAL250004713858	0	33	0.0	-10.83	282.18	4.25	-6.58
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCC1=CON=C1	REAL250004713859	0	38	0.0	-14.86	310.60	4.25	-10.61
CC1=CC=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713860	0	38	0.0	-14.16	309.24	4.12	-10.04
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1=CCCCC1	REAL250004713861	0	43	0.0	-11.28	329.90	6.27	-5.01
C=CCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713862	0	39	0.0	-11.26	310.02	5.17	-6.09
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004713863	0	33	0.0	-11.16	285.29	3.88	-7.28
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004713864	0	35	0.0	-15.53	293.77	3.44	-12.09
CC1=NON=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713865	0	34	0.0	-16.78	279.71	1.91	-14.87
CC1=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=CO1	REAL250004713866	0	35	0.0	-15.14	290.34	0.65	-14.49
CC1=NOC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713867	0	35	0.0	-12.87	282.32	3.38	-9.49
CCC1=NOC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713868	0	38	0.0	-12.77	303.81	4.12	-8.65
C=CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713869	0	37	0.0	-12.94	298.98	3.39	-9.55
O=C1CCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713870	0	36	0.0	-19.48	290.84	3.74	-15.74
CC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NC=N1	REAL250004713871	0	37	0.0	-13.94	303.99	3.89	-10.05
CN1N=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713872	0	35	0.0	-15.97	289.57	1.50	-14.47
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSN=N1	REAL250004713873	0	31	0.0	-15.85	271.37	1.67	-14.18
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004713874	0	36	0.0	-11.98	293.84	4.50	-7.48
COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713875	0	32	0.0	-15.81	267.18	2.53	-13.28
CC(C)=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713876	0	36	0.0	-11.75	283.75	4.21	-7.54
C#CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713877	0	34	0.0	-12.95	281.49	4.35	-8.60
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOC1CCC1	REAL250004713878	0	40	0.0	-12.61	313.24	4.21	-8.40
CCCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713879	0	37	0.0	-16.36	298.17	3.97	-12.39
CN1N=NC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713880	0	35	0.0	-15.13	281.22	1.60	-13.53
CN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713881	0	36	0.0	-18.97	289.09	1.95	-17.02
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NOC=C1	REAL250004713882	0	32	0.0	-15.39	267.92	2.61	-12.78
CC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713883	0	35	0.0	-14.67	289.50	3.48	-11.19
CN1N=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713884	0	35	0.0	-15.97	289.57	1.50	-14.47
CC(C)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713885	0	41	0.0	-10.98	314.77	5.12	-5.86
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1=CCCCC1	REAL250004713886	0	43	0.0	-11.28	329.90	6.27	-5.01
CC1(C)CCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004713887	0	45	0.0	-10.25	332.81	6.28	-3.97
CC1(C)CCC(N2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1=O	REAL250004713888	0	41	0.0	-15.68	316.72	4.31	-11.37
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1(O)CCC1	REAL250004713889	0	40	0.0	-12.40	310.57	1.89	-10.51
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCC(F)(F)F	REAL250004713890	0	35	0.0	-12.93	293.84	4.21	-8.72
CCC(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)OC	REAL250004713891	0	39	0.0	-12.06	302.65	3.29	-8.77
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004713892	0	37	0.0	-12.27	290.18	0.97	-11.30
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CCCC1	REAL250004713893	0	37	0.0	-10.75	289.94	5.00	-5.75
CC(C)(CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CC1	REAL250004713894	0	45	0.0	-10.93	333.18	5.97	-4.96
CC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=CS1	REAL250004713895	0	36	0.0	-11.17	303.60	5.06	-6.11
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NSN=C1	REAL250004713896	0	31	0.0	-13.86	270.42	1.24	-12.62
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004713897	0	30	0.0	-10.61	276.15	3.94	-6.67
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CN=NS1	REAL250004713898	0	31	0.0	-13.14	271.57	1.93	-11.21
CC(C)(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713899	0	39	0.0	-11.99	302.90	1.02	-10.97
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCC1	REAL250004713900	0	36	0.0	-10.73	280.20	4.34	-6.39
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOCCO	REAL250004713901	0	37	0.0	-15.61	297.45	-0.24	-15.85
C=C(Cl)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713902	0	30	0.0	-11.73	260.34	3.32	-8.41
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CN=CS1	REAL250004713903	0	32	0.0	-12.55	277.33	2.54	-10.01
CCC(CC)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713904	0	41	0.0	-10.27	304.21	4.79	-5.48
CCC(C)(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713905	0	44	0.0	-10.88	323.98	5.21	-5.67
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004713906	0	30	0.0	-10.61	276.15	3.94	-6.67
CC(=O)OCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713907	0	35	0.0	-15.38	287.54	3.59	-11.79
CC(C)C(O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713908	0	39	0.0	-11.35	299.83	1.68	-9.67
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1COCOC1	REAL250004713909	0	38	0.0	-13.26	292.22	1.58	-11.68
CC1CCCCC1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713910	0	45	0.0	-10.33	326.78	5.88	-4.45
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NS1	REAL250004713911	0	32	0.0	-13.04	277.50	3.11	-9.93
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCC1CCC1	REAL250004713912	0	42	0.0	-11.11	323.89	5.91	-5.20
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NS1	REAL250004713913	0	32	0.0	-13.04	277.50	3.11	-9.93
CC(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713914	0	36	0.0	-13.72	286.36	0.53	-13.19
N#CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713915	0	33	0.0	-16.66	275.06	3.57	-13.09
CC1(C)CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004713916	0	42	0.0	-10.68	321.15	5.44	-5.24
C#CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713917	0	35	0.0	-14.85	291.86	3.35	-11.50
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC=CC1	REAL250004713918	0	37	0.0	-11.03	285.60	4.74	-6.29
CC(C)=CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713919	0	39	0.0	-11.24	306.85	5.04	-6.20
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1CCC1	REAL250004713920	0	39	0.0	-11.03	302.53	5.13	-5.90
CC1(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)COC1	REAL250004713921	0	37	0.0	-11.25	282.40	2.59	-8.66
CC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004713922	0	35	0.0	-15.35	289.87	3.43	-11.92
CC1=NC=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713923	0	35	0.0	-15.36	290.34	0.88	-14.48
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC2CC2C1	REAL250004713924	0	40	0.0	-10.69	304.46	5.59	-5.10
CC(Cl)=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713925	0	33	0.0	-11.61	280.47	4.12	-7.49
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1=COC=C1	REAL250004713926	0	35	0.0	-20.52	296.54	3.41	-17.11
CC1=CN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713927	0	35	0.0	-16.84	290.18	0.84	-16.00
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NN=CS1	REAL250004713928	0	31	0.0	-16.70	271.63	1.38	-15.32
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004713929	0	35	0.0	-13.43	294.00	3.48	-9.95
CCCOCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713930	0	36	0.0	-11.88	281.47	1.93	-9.95
CC(C)SCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713931	0	36	0.0	-13.18	296.09	4.19	-8.99
CC1OCCC1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713932	0	40	0.0	-11.44	298.38	2.80	-8.64
CC1=NC=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713933	0	37	0.0	-14.11	292.75	2.20	-11.91
COC1CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004713934	0	40	0.0	-12.61	313.54	3.33	-9.28
CC(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C(C)(C)C	REAL250004713935	0	44	0.0	-10.17	316.38	4.92	-5.25
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCC1CC1	REAL250004713936	0	39	0.0	-11.24	307.36	5.39	-5.85
CC1=NOC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713937	0	35	0.0	-12.87	282.32	3.38	-9.49
CC(C)C(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713938	0	42	0.0	-11.58	321.53	2.09	-9.49
C=CC=CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713939	0	37	0.0	-11.42	302.58	5.02	-6.40
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCN1C=NN=N1	REAL250004713940	0	34	0.0	-18.60	283.95	2.46	-16.14
CN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713941	0	36	0.0	-18.97	289.09	1.95	-17.02
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NOCC1	REAL250004713942	0	34	0.0	-17.32	277.78	2.10	-15.22
N#CC1=CC=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713943	0	34	0.0	-14.63	294.31	3.98	-10.65
CC1=CON=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713944	0	35	0.0	-14.77	283.10	3.24	-11.53
CN(C)C(=O)OCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713945	0	37	0.0	-17.72	296.05	2.02	-15.70
O=C(OCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CC1	REAL250004713946	0	36	0.0	-15.66	292.08	4.05	-11.61
CC(F)(F)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713947	0	38	0.0	-14.50	308.40	4.73	-9.77
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC12CCOC2	REAL250004713948	0	41	0.0	-12.45	320.35	3.70	-8.75
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004713949	0	43	0.0	-11.07	339.55	6.85	-4.22
CC(C#N)=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713950	0	34	0.0	-13.88	284.25	3.96	-9.92
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOC1CC1	REAL250004713951	0	37	0.0	-13.20	296.37	3.65	-9.55
CC(F)(F)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713952	0	38	0.0	-14.50	308.40	4.73	-9.77
CC(F)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713953	0	35	0.0	-12.66	281.88	3.88	-8.78
CCC1=NC=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713954	0	38	0.0	-15.07	311.47	1.64	-13.43
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSC=N1	REAL250004713955	0	32	0.0	-14.05	277.24	2.30	-11.75
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSC=C1	REAL250004713956	0	33	0.0	-10.83	282.18	4.25	-6.58
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1C(F)CO	REAL250004713957	0	30	0.0	-15.41	243.66	-0.88	-16.29
C=C(C)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713958	0	39	0.0	-11.38	310.13	5.06	-6.32
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCCCC1CC1	REAL250004713959	0	45	0.0	-11.16	350.31	6.96	-4.20
CC1=CON=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713960	0	35	0.0	-14.77	283.10	3.24	-11.53
CC1=NC=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C=N1	REAL250004713961	0	37	0.0	-13.19	302.83	3.30	-9.89
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOC(F)F	REAL250004713962	0	33	0.0	-13.33	275.82	2.20	-11.13
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOC1CC1	REAL250004713963	0	37	0.0	-13.20	296.37	3.65	-9.55
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NON=C1	REAL250004713964	0	31	0.0	-16.03	264.58	1.32	-14.71
C#CCCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713965	0	43	0.0	-12.60	345.98	6.69	-5.91
CC1=CN(C)N=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713966	0	39	0.0	-16.54	312.89	3.66	-12.88
COCC(C)=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713967	0	40	0.0	-13.44	316.12	3.50	-9.94
CN1C=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713968	0	36	0.0	-16.53	295.81	3.00	-13.53
NC(=O)NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713969	0	34	0.0	-28.62	285.28	-1.14	-29.76
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCC=CCC1	REAL250004713970	0	43	0.0	-10.61	316.25	5.84	-4.77
CCC(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713971	0	41	0.0	-10.95	311.82	4.97	-5.98
CCN1N=CC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713972	0	39	0.0	-15.67	313.26	3.75	-11.92
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC12CC2	REAL250004713973	0	37	0.0	-11.56	296.99	5.33	-6.23
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOCC(F)F	REAL250004713974	0	36	0.0	-16.75	299.09	3.13	-13.62
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC#CC1CC1	REAL250004713975	0	35	0.0	-14.24	292.32	5.34	-8.90
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCC(F)C1	REAL250004713976	0	39	0.0	-11.39	297.58	5.23	-6.16
CCC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713977	0	38	0.0	-14.44	310.96	4.22	-10.22
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCO1	REAL250004713978	0	37	0.0	-13.30	287.17	3.01	-10.29
COC(=O)N(C)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713979	0	37	0.0	-16.24	301.34	2.21	-14.03
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1C[C@H]1COCCO1	REAL250004713980	0	38	0.0	-13.11	294.99	2.44	-10.67
CCC(=O)C(C)=CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713981	0	38	0.0	-15.03	291.24	4.76	-10.27
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1COCC(F)F	REAL250004713982	0	33	0.0	-14.88	272.98	1.44	-13.44
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004713983	0	35	0.0	-15.53	293.77	3.44	-12.09
CC(=O)OCC#CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713984	0	37	0.0	-17.14	317.49	4.73	-12.41
C[C@@H]1CCC[C@H]1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713985	0	42	0.0	-10.19	311.48	5.78	-4.41
C=CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713986	0	37	0.0	-12.94	298.98	3.39	-9.55
CC(=O)CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713987	0	40	0.0	-15.33	320.29	4.53	-10.80
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCCC1CC1	REAL250004713988	0	42	0.0	-11.14	328.82	6.18	-4.96
CC1(CCN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)CC1	REAL250004713989	0	39	0.0	-11.19	302.55	4.94	-6.25
C#CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713990	0	35	0.0	-17.93	298.59	1.37	-16.56
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC(F)C1	REAL250004713991	0	36	0.0	-12.31	286.78	4.44	-7.87
C#CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713992	0	35	0.0	-17.93	298.59	1.37	-16.56
CCC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713993	0	38	0.0	-14.44	310.96	4.22	-10.22
CC(CC(F)F)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713994	0	38	0.0	-12.21	297.35	4.41	-7.80
CC1=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004713995	0	34	0.0	-17.19	284.27	0.83	-16.36
NC1=NN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713996	0	33	0.0	-18.21	278.04	-4.36	-22.57
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1C=CCC1	REAL250004713997	0	37	0.0	-11.16	284.70	4.72	-6.44
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NC=CC=C1F	REAL250004713998	0	35	0.0	-15.21	288.50	3.62	-11.59
C=CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713999	0	36	0.0	-11.37	288.52	4.39	-6.98
C[C@@H]1CCO[C@@H]1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714000	0	40	0.0	-12.93	304.22	3.23	-9.70
C=C(Cl)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714001	0	36	0.0	-12.31	305.54	4.92	-7.39
CC1=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)N(C)N=C1	REAL250004714002	0	39	0.0	-13.01	300.28	3.58	-9.43
C[C@@H]1[C@@H](CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1(F)F	REAL250004714003	0	36	0.0	-13.57	296.34	4.62	-8.95
COCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714004	0	36	0.0	-13.02	287.88	2.12	-10.90
CC(=O)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714005	0	33	0.0	-14.19	279.34	2.29	-11.90
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC1(F)F	REAL250004714006	0	33	0.0	-12.29	277.52	4.00	-8.29
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1C=CCCC1	REAL250004714007	0	40	0.0	-11.08	301.56	5.32	-5.76
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC=C1CCOCC1	REAL250004714008	0	41	0.0	-12.63	316.77	3.75	-8.88
CC1=NN(C)C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004714009	0	39	0.0	-13.81	310.97	3.54	-10.27
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSN=C1	REAL250004714010	0	32	0.0	-11.80	276.76	2.94	-8.86
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004714011	0	43	0.0	-10.51	327.64	6.24	-4.27
CCC=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714012	0	36	0.0	-11.40	288.61	4.47	-6.93
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004714013	0	40	0.0	-10.84	312.70	5.73	-5.11
CC=CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714014	0	36	0.0	-11.27	289.04	4.45	-6.82
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1CCCCC1	REAL250004714015	0	45	0.0	-10.88	335.37	6.22	-4.66
CN1C=NN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714016	0	35	0.0	-19.98	283.51	4.44	-15.54
CCN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714017	0	39	0.0	-19.03	310.90	2.96	-16.07
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCC1CCCC1	REAL250004714018	0	45	0.0	-10.98	340.37	6.43	-4.55
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1C=CCCCC1	REAL250004714019	0	43	0.0	-10.16	308.35	5.70	-4.46
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1=COC=N1	REAL250004714020	0	34	0.0	-18.28	291.05	0.05	-18.23
N#CSCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714021	0	31	0.0	-13.26	277.44	3.16	-10.10
CC1(CCCN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)CC1	REAL250004714022	0	42	0.0	-11.02	324.03	5.76	-5.26
CC1(C)CC1CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714023	0	42	0.0	-11.17	326.17	5.74	-5.43
CCC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004714024	0	38	0.0	-14.97	310.98	4.23	-10.74
CCC1=NN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004714025	0	37	0.0	-17.60	306.21	-0.99	-18.59
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC#CCO	REAL250004714026	0	32	0.0	-17.54	271.90	0.41	-17.13
CC1=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)N(C)N=C1	REAL250004714027	0	39	0.0	-13.01	300.28	3.58	-9.43
C=C(CO)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714028	0	34	0.0	-12.40	274.96	0.34	-12.06
CC1CCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004714029	0	42	0.0	-10.42	312.98	5.46	-4.96
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1=NOC=C1	REAL250004714030	0	34	0.0	-17.92	291.02	2.73	-15.19
CC1=CN(C)C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004714031	0	39	0.0	-16.27	309.35	4.23	-12.04
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004714032	0	35	0.0	-12.76	292.24	3.45	-9.31
CC(CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C(F)F	REAL250004714033	0	38	0.0	-12.35	304.99	4.54	-7.81
CCCCC(O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714034	0	42	0.0	-11.54	326.71	2.64	-8.90
CCCCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714035	0	40	0.0	-16.39	319.66	4.75	-11.64
C=CCSCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714036	0	34	0.0	-11.50	286.94	4.08	-7.42
CC(C)CSCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714037	0	39	0.0	-10.94	314.54	4.88	-6.06
CCCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714038	0	39	0.0	-12.68	307.57	3.61	-9.07
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004714039	0	34	0.0	-13.74	282.62	3.28	-10.46
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NC=CS1	REAL250004714040	0	32	0.0	-13.73	277.41	2.44	-11.29
CC1=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C(C)O1	REAL250004714041	0	38	0.0	-15.96	305.35	1.48	-14.48
CCCC(O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714042	0	39	0.0	-11.32	302.54	2.61	-8.71
CN1C=C(CCN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)N=N1	REAL250004714043	0	38	0.0	-19.48	311.21	2.53	-16.95
C=C1CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004714044	0	37	0.0	-10.89	292.32	4.90	-5.99
CC1=NC=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714045	0	37	0.0	-14.11	292.75	2.20	-11.91
CC(C)(C)C1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714046	0	36	0.0	-19.49	301.92	0.91	-18.58
CC1=CC=C(OCCN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714047	0	36	0.0	-16.52	295.72	4.98	-11.54
CC1=CC=CC(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714048	0	36	0.0	-15.31	295.10	4.90	-10.41
CC1=CC=CC=C1OCCN1C(=O)CCCS1(=O)=O	REAL250004714049	0	36	0.0	-16.03	293.13	4.98	-11.05
CC1=NOC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714050	0	31	0.0	-14.62	250.79	2.49	-12.13
CC(C#N)(NC(=O)CN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714051	0	37	0.0	-22.49	309.16	1.21	-21.28
COC1=CC=C(OCCN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714052	0	37	0.0	-17.08	303.81	3.59	-13.49
CC1=CC=C(C)C(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714053	0	39	0.0	-16.17	314.54	5.65	-10.52
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1[N+](=O)[O-]	REAL250004714054	0	31	0.0	-20.50	264.35	4.37	-16.13
O=C1CCCS(=O)(=O)N1CCOC1=CC=CC=C1	REAL250004714055	0	33	0.0	-16.50	274.31	4.30	-12.20
CC1=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=C(C)N1C	REAL250004714056	0	38	0.0	-20.62	314.70	4.21	-16.41
O=C1CCCS(=O)(=O)N1CC1=NC2=CC=CC=C2S1	REAL250004714057	0	31	0.0	-19.40	279.28	3.05	-16.35
CNC(=O)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714058	0	30	0.0	-31.82	262.09	-1.51	-33.33
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CN1	REAL250004714059	0	29	0.0	-20.90	255.71	1.34	-19.56
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1F	REAL250004714060	0	33	0.0	-17.00	280.10	2.90	-14.10
COC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714061	0	32	0.0	-18.81	284.22	2.46	-16.35
CC1=CC(NC(=O)CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714062	0	32	0.0	-22.20	278.22	1.20	-21.00
O=C1CCCS(=O)(=O)N1CC1=NN=C(C2=CC=CO2)O1	REAL250004714063	0	31	0.0	-23.61	281.33	-2.46	-26.07
CCCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714064	0	35	0.0	-21.22	291.02	0.66	-20.56
COCCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714065	0	36	0.0	-21.70	303.20	-1.05	-22.75
CC(C)(C)OC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714066	0	34	0.0	-18.51	277.30	2.79	-15.72
CCC1=CC=CC(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714067	0	39	0.0	-15.17	316.58	5.67	-9.50
CN1C=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714068	0	32	0.0	-20.73	279.45	3.25	-17.48
N#CCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714069	0	30	0.0	-27.57	268.88	-0.38	-27.95
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004714070	0	26	0.0	-13.36	253.28	3.26	-10.10
O=C(CN1C(=O)CCCS1(=O)=O)N1CCNC1=O	REAL250004714071	0	31	0.0	-24.45	263.97	-1.53	-25.98
N#CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714072	0	30	0.0	-16.06	265.16	3.91	-12.15
O=C(CN1C(=O)CCCS1(=O)=O)N1CCCC1	REAL250004714073	0	33	0.0	-22.94	271.39	1.47	-21.47
CC1CCCN(C(=O)CN2C(=O)CCCS2(=O)=O)C1	REAL250004714074	0	39	0.0	-21.87	306.53	2.84	-19.03
O=C(CN1C(=O)CCCS1(=O)=O)N1CCCCC1	REAL250004714075	0	36	0.0	-21.90	285.73	2.24	-19.66
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714076	0	37	0.0	-18.99	307.93	4.68	-14.31
COC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714077	0	35	0.0	-21.98	297.89	2.85	-19.13
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CC=C1	REAL250004714078	0	31	0.0	-18.82	269.52	3.48	-15.34
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CC=C1F	REAL250004714079	0	31	0.0	-22.16	274.13	3.55	-18.61
COC1=CC=C(F)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714080	0	33	0.0	-14.76	272.93	3.91	-10.85
CC1=CC=CC(C)=C1OCCN1C(=O)CCCS1(=O)=O	REAL250004714081	0	39	0.0	-15.91	316.09	5.77	-10.14
N#CC1=CC=C(OCCN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714082	0	34	0.0	-17.16	295.13	4.70	-12.46
C=CCNC(=O)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714083	0	34	0.0	-30.62	296.38	-0.12	-30.74
CCNC(=O)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714084	0	33	0.0	-31.15	283.58	-0.66	-31.81
CCCCOC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714085	0	34	0.0	-18.89	287.25	3.25	-15.64
O=C(CN1C(=O)CCCS1(=O)=O)NC(=O)NC1CC1	REAL250004714086	0	34	0.0	-30.97	293.68	0.19	-30.78
CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714087	0	32	0.0	-16.33	259.83	4.43	-11.90
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1F	REAL250004714088	0	29	0.0	-15.87	244.86	3.74	-12.13
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714089	0	30	0.0	-14.27	262.44	3.99	-10.28
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004714090	0	29	0.0	-12.44	258.31	4.11	-8.33
O=C1CCCS(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1	REAL250004714091	0	31	0.0	-14.66	269.81	4.27	-10.39
COC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714092	0	35	0.0	-15.70	296.40	4.26	-11.44
COC1=CC=CC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714093	0	35	0.0	-21.93	296.89	4.04	-17.89
CC1=CC=C(C)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714094	0	35	0.0	-16.61	281.61	5.07	-11.54
O=C1CCCS(=O)(=O)N1CC=CC1=CC=CC=C1	REAL250004714095	0	33	0.0	-15.55	280.17	4.82	-10.73
CCOC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714096	0	36	0.0	-17.97	292.36	4.12	-13.85
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1Cl	REAL250004714097	0	29	0.0	-11.81	255.07	4.10	-7.71
CC(C)C(C)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714098	0	38	0.0	-21.07	300.47	1.14	-19.93
O=C(CN1C(=O)CCCS1(=O)=O)NCC(F)(F)F	REAL250004714099	0	29	0.0	-19.46	267.34	-0.42	-19.88
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004714100	0	29	0.0	-14.89	250.75	3.60	-11.29
CC1=CC=C(C)C(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714101	0	37	0.0	-17.84	306.87	4.83	-13.01
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714102	0	32	0.0	-13.74	263.07	4.27	-9.47
CC(C)CNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714103	0	35	0.0	-21.06	288.40	0.63	-20.43
COC(=O)CNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714104	0	32	0.0	-20.93	281.36	-0.76	-21.69
CC1CCCCN1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714105	0	39	0.0	-17.86	301.29	2.78	-15.08
C=C(C)CN(CC)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714106	0	39	0.0	-21.20	318.94	3.32	-17.88
CCN(CC)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714107	0	35	0.0	-19.05	287.09	2.06	-16.99
O=C1CCCS(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004714108	0	35	0.0	-15.51	290.73	5.11	-10.40
COC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714109	0	33	0.0	-16.67	273.83	2.83	-13.84
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=CC=CC=C21	REAL250004714110	0	35	0.0	-18.00	285.41	5.99	-12.01
CCC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714111	0	37	0.0	-18.34	312.45	4.91	-13.43
O=C1CCCS(=O)(=O)N1CCOC1=CC=CC=C1F	REAL250004714112	0	33	0.0	-18.81	280.59	4.36	-14.45
CCC(C)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714113	0	35	0.0	-21.30	289.28	0.89	-20.41
CCCNC(=O)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714114	0	36	0.0	-30.98	305.07	0.10	-30.88
COC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714115	0	35	0.0	-21.98	297.89	2.85	-19.13
CC1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714116	0	28	0.0	-16.94	253.16	1.26	-15.68
O=C1CCCS(=O)(=O)N1CC1CC1(Cl)Cl	REAL250004714117	0	26	0.0	-14.22	254.04	3.09	-11.13
CC1=CC(C)=CC(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714118	0	39	0.0	-16.91	317.12	5.64	-11.27
O=C(CN1C(=O)CCCS1(=O)=O)NC1=CC=CC=C1	REAL250004714119	0	33	0.0	-19.83	283.14	1.95	-17.88
O=C(CN1C(=O)CCCS1(=O)=O)NCC1=CC=CC=C1	REAL250004714120	0	36	0.0	-21.00	307.93	2.13	-18.87
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004714121	0	31	0.0	-17.63	275.95	3.54	-14.09
O=C(CN1C(=O)CCCS1(=O)=O)N1CCOCC1	REAL250004714122	0	34	0.0	-22.21	276.86	-0.20	-22.41
O=C(CN1C(=O)CCCS1(=O)=O)N1CCCCCC1	REAL250004714123	0	39	0.0	-21.80	299.39	3.19	-18.61
CC1=CC=CC(NC(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714124	0	36	0.0	-19.64	304.25	2.64	-17.00
O=C(CN1C(=O)CCCS1(=O)=O)NCC1=CC=CO1	REAL250004714125	0	33	0.0	-21.64	288.68	0.26	-21.38
CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714126	0	32	0.0	-14.58	265.75	4.20	-10.38
CC1=CC(C)=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714127	0	35	0.0	-14.90	287.28	4.85	-10.05
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CS1	REAL250004714128	0	28	0.0	-18.26	260.45	2.60	-15.66
CC1=CC=CC=C1NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714129	0	36	0.0	-19.78	300.69	2.80	-16.98
CC1=CC=C(NC(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714130	0	36	0.0	-22.64	303.24	2.69	-19.95
N#CC1(NC(=O)CN2C(=O)CCCS2(=O)=O)CCCC1	REAL250004714131	0	37	0.0	-23.58	308.73	1.14	-22.44
O=C(CN1C(=O)CCCS1(=O)=O)NC1CCCC1	REAL250004714132	0	36	0.0	-21.40	292.09	1.29	-20.11
O=C(CN1C(=O)CCCS1(=O)=O)NCC1CCCO1	REAL250004714133	0	37	0.0	-19.33	305.98	-0.63	-19.96
CSC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714134	0	33	0.0	-13.91	281.84	4.62	-9.29
COC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714135	0	35	0.0	-19.01	299.12	4.19	-14.82
O=C1CCCS(=O)(=O)N1CC1=CC=CC(Cl)=C1	REAL250004714136	0	29	0.0	-14.13	261.07	4.04	-10.09
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004714137	0	29	0.0	-16.18	256.80	4.28	-11.90
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004714138	0	29	0.0	-12.81	247.98	3.66	-9.15
O=C1CCCS(=O)(=O)N1CC1=C(F)C=CC=C1Cl	REAL250004714139	0	29	0.0	-15.20	254.85	4.06	-11.14
O=C1CCCS(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004714140	0	31	0.0	-17.24	272.60	4.20	-13.04
CN(C(=O)CN1C(=O)CCCS1(=O)=O)C1=CC=CC=C1	REAL250004714141	0	36	0.0	-23.49	304.00	3.70	-19.79
O=C1CCCS(=O)(=O)N1CC1=NC2=CC=CC=C2O1	REAL250004714142	0	31	0.0	-22.53	270.60	0.60	-21.93
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004714143	0	29	0.0	-14.89	250.75	3.60	-11.29
O=C1CCCS(=O)(=O)N1CCCOC1=CC=CC=C1	REAL250004714144	0	36	0.0	-16.64	299.15	3.91	-12.73
CC1=CSC(=O)N1CCN1C(=O)CCCS1(=O)=O	REAL250004714145	0	32	0.0	-21.40	281.60	2.08	-19.32
NC1=NC(CN2C(=O)CCCS2(=O)=O)=NC(N)=N1	REAL250004714146	0	30	0.0	-17.99	262.40	1.22	-16.77
CCCCN1N=NN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714147	0	36	0.0	-20.36	296.71	1.96	-18.40
CN1C(Cl)=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714148	0	29	0.0	-16.46	259.01	2.42	-14.04
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)S1	REAL250004714149	0	31	0.0	-18.23	282.27	3.40	-14.83
CCCCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714150	0	38	0.0	-21.21	312.52	1.44	-19.77
CCCCCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714151	0	41	0.0	-21.21	334.02	2.22	-18.99
O=C1CCCS(=O)(=O)N1CC1=NOC(C2=CC=CO2)=C1	REAL250004714152	0	32	0.0	-19.54	285.58	2.75	-16.79
CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714153	0	32	0.0	-14.58	265.75	4.20	-10.38
O=C(CN1C(=O)CCCS1(=O)=O)N1CCNC(=O)C1	REAL250004714154	0	34	0.0	-23.84	283.10	-1.69	-25.53
COC(=O)CCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714155	0	35	0.0	-27.42	303.48	-0.11	-27.53
CCCN(CCC)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714156	0	41	0.0	-21.38	329.08	3.63	-17.75
CCCN1N=NN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714157	0	33	0.0	-20.51	275.21	1.18	-19.33
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004714158	0	31	0.0	-17.63	275.95	3.54	-14.09
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=C1F	REAL250004714159	0	29	0.0	-17.56	251.14	3.80	-13.76
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C(C)=C1	REAL250004714160	0	37	0.0	-18.01	306.87	4.83	-13.18
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CC=C1	REAL250004714161	0	31	0.0	-18.82	269.52	3.48	-15.34
O=C1CCCS(=O)(=O)N1CC1=C(Cl)SN=N1	REAL250004714162	0	24	0.0	-15.27	239.22	0.64	-14.63
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714163	0	34	0.0	-18.63	290.96	4.15	-14.48
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714164	0	37	0.0	-18.99	307.93	4.68	-14.31
NC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714165	0	33	0.0	-18.74	276.10	0.38	-18.36
CC(C)(C)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714166	0	41	0.0	-13.33	317.87	5.92	-7.41
COC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714167	0	33	0.0	-18.02	270.51	3.18	-14.84
CC(C)N(C(=O)CN1C(=O)CCCS1(=O)=O)C(C)C	REAL250004714168	0	41	0.0	-20.32	318.16	3.18	-17.14
N#CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714169	0	30	0.0	-16.06	265.16	3.91	-12.15
COC(=O)C1=C(CN2C(=O)CCCS2(=O)=O)C=CO1	REAL250004714170	0	32	0.0	-20.59	281.09	2.31	-18.28
CC(C)(C)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714171	0	41	0.0	-13.33	317.87	5.92	-7.41
N#CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714172	0	30	0.0	-18.34	261.19	4.11	-14.23
CN1C=CC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714173	0	32	0.0	-19.30	273.83	3.00	-16.30
CC1CCN(C(=O)CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714174	0	39	0.0	-21.64	306.53	2.85	-18.79
COC1=CC=C(OC)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714175	0	37	0.0	-16.15	296.00	3.13	-13.02
COC1=CC=C(C)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714176	0	36	0.0	-18.25	291.91	3.86	-14.39
C=CCN(CC=C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714177	0	37	0.0	-21.52	312.89	3.26	-18.26
N#CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714178	0	32	0.0	-19.51	290.35	3.88	-15.63
CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714179	0	32	0.0	-16.33	259.83	4.43	-11.90
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCCC1	REAL250004714180	0	37	0.0	-16.28	295.37	3.93	-12.35
CCC1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714181	0	30	0.0	-21.06	262.07	-2.74	-23.80
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=CC=CN=C21	REAL250004714182	0	34	0.0	-21.36	282.15	4.32	-17.04
CC1CN(C(=O)CN2C(=O)CCCS2(=O)=O)CCO1	REAL250004714183	0	37	0.0	-22.17	298.09	0.57	-21.60
CC1=NOC(NC(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714184	0	32	0.0	-24.13	281.90	0.58	-23.55
O=C(CN1C(=O)CCCS1(=O)=O)NC1=NOC=C1	REAL250004714185	0	29	0.0	-20.33	257.21	0.32	-20.01
N#CC1=CC=C(F)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714186	0	30	0.0	-15.89	265.69	4.12	-11.77
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(F)=C1	REAL250004714187	0	30	0.0	-15.51	267.86	3.98	-11.53
CCCC1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714188	0	34	0.0	-16.59	296.16	2.79	-13.80
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004714189	0	28	0.0	-14.73	256.17	2.16	-12.57
COC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714190	0	35	0.0	-15.70	296.40	4.26	-11.44
CC(C)CC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714191	0	36	0.0	-18.62	301.33	1.01	-17.61
O=C1CCCS(=O)(=O)N1CC1=CN2C=CC=NC2=N1	REAL250004714192	0	31	0.0	-28.08	269.25	4.59	-23.49
CC1=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=C(C)N1	REAL250004714193	0	35	0.0	-19.74	296.90	2.65	-17.09
CC1=NN(C)C(Cl)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714194	0	32	0.0	-14.66	273.53	2.31	-12.35
COC(=O)C1=C(CN2C(=O)CCCS2(=O)=O)OC=C1	REAL250004714195	0	32	0.0	-20.24	278.08	2.51	-17.73
CC(C)(C)C1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714196	0	36	0.0	-18.94	301.81	0.78	-18.16
CCCCC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714197	0	36	0.0	-18.57	304.57	1.33	-17.24
CCCC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714198	0	33	0.0	-18.71	283.07	0.55	-18.16
O=C(CN1C(=O)CCCS1(=O)=O)NCC1CC1	REAL250004714199	0	33	0.0	-21.22	279.61	0.68	-20.54
CCC1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714200	0	31	0.0	-16.73	274.66	2.01	-14.72
CC(C)C1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714201	0	33	0.0	-18.88	282.40	0.24	-18.64
CCC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714202	0	30	0.0	-18.87	261.57	-0.22	-19.09
O=C1CCCS(=O)(=O)N1CC1=CN2C=CC=CC2=N1	REAL250004714203	0	32	0.0	-22.67	274.42	4.03	-18.64
O=C1CCCS(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004714204	0	31	0.0	-21.16	260.83	1.03	-20.13
O=C1CCCS(=O)(=O)N1CC1=NC(C2=CC=CO2)=NO1	REAL250004714205	0	31	0.0	-22.35	280.89	0.24	-22.11
O=C1CCCS(=O)(=O)N1CC1=NOC(C2=CC=CO2)=N1	REAL250004714206	0	31	0.0	-22.59	280.81	0.11	-22.48
CC1=CC=CN2C=C(CN3C(=O)CCCS3(=O)=O)N=C12	REAL250004714207	0	35	0.0	-22.47	295.87	4.62	-17.85
O=C1CCCS(=O)(=O)N1CC1=NC=CN1C(F)F	REAL250004714208	0	29	0.0	-21.41	253.93	2.28	-19.13
O=C1CCCS(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1	REAL250004714209	0	31	0.0	-14.66	269.81	4.27	-10.39
CC(C)(C)C1=CN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714210	0	37	0.0	-19.54	306.87	1.05	-18.49
CC(C)(C)C1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714211	0	36	0.0	-20.94	302.36	-1.60	-22.54
NC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714212	0	33	0.0	-22.57	278.85	0.30	-22.27
O=C1CCCS(=O)(=O)N1CCOC1=CC=CC(F)=C1	REAL250004714213	0	33	0.0	-15.65	280.10	4.30	-11.35
CCCCC(CC)CN1C(=O)CCCS1(=O)=O	REAL250004714214	0	40	0.0	-12.65	294.62	4.99	-7.66
COC1=C(C)C=NC(CN2C(=O)CCCS2(=O)=O)=C1C	REAL250004714215	0	38	0.0	-16.73	306.59	2.71	-14.02
COC1=CC=C(C=O)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714216	0	35	0.0	-20.67	289.49	3.57	-17.10
CC(C)C1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714217	0	34	0.0	-16.85	294.39	2.58	-14.27
CCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714218	0	40	0.0	-13.95	316.82	5.21	-8.74
CCCCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714219	0	46	0.0	-13.89	359.81	6.77	-7.12
CCCCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714220	0	46	0.0	-13.89	359.81	6.77	-7.12
CCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714221	0	40	0.0	-13.95	316.82	5.21	-8.74
CCCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714222	0	43	0.0	-13.93	338.31	5.99	-7.94
O=C1CCCS(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004714223	0	31	0.0	-17.24	272.60	4.20	-13.04
CC1=C(CN2C(=O)CCCS2(=O)=O)C=CC=C1[N+](=O)[O-]	REAL250004714224	0	34	0.0	-17.82	282.76	4.88	-12.94
CN1C=CC(CN2C(=O)CCCS2(=O)=O)=CC1=O	REAL250004714225	0	32	0.0	-22.54	268.90	2.36	-20.18
CC1=CC=C(C)C(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714226	0	37	0.0	-17.84	306.87	4.83	-13.01
CC(C)OC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714227	0	39	0.0	-16.44	313.60	4.38	-12.06
CCOC(=O)CCCN1C(=O)CCCS1(=O)=O	REAL250004714228	0	34	0.0	-19.08	286.65	3.02	-16.06
CCN(CCC#N)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714229	0	36	0.0	-24.40	306.94	2.60	-21.80
CC(C)(C)CCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714230	0	41	0.0	-21.13	324.75	1.54	-19.59
O=C1CCCS(=O)(=O)N1CCOCC(F)(F)F	REAL250004714231	0	29	0.0	-16.02	259.52	2.27	-13.75
N#CC1=CC=CC(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714232	0	34	0.0	-17.15	294.53	4.62	-12.53
COC1=CC=CC=C1OCCN1C(=O)CCCS1(=O)=O	REAL250004714233	0	37	0.0	-17.33	302.91	3.93	-13.40
CC1=CC=CC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714234	0	34	0.0	-18.10	285.47	4.15	-13.95
CC1=C(C)OC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714235	0	31	0.0	-20.97	266.42	-0.29	-21.26
COC(=O)C1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714236	0	35	0.0	-20.28	291.09	4.37	-15.91
C=C(Br)CN1C(=O)CCCS1(=O)=O	REAL250004714237	0	23	0.0	-13.02	218.86	1.62	-11.40
N#CC1=CC=CC=C1OCCN1C(=O)CCCS1(=O)=O	REAL250004714238	0	34	0.0	-18.74	292.04	4.63	-14.11
CN(C(=O)CN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714239	0	33	0.0	-19.52	273.40	1.58	-17.94
O=C1CCCS(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004714240	0	31	0.0	-20.26	271.67	0.60	-19.66
O=C1CCCS(=O)(=O)N1CCCOCC(F)(F)F	REAL250004714241	0	32	0.0	-17.54	284.42	1.80	-15.74
CCCC1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714242	0	33	0.0	-19.74	283.08	0.58	-19.16
O=C1OCCN1CCCN1C(=O)CCCS1(=O)=O	REAL250004714243	0	34	0.0	-25.05	285.60	1.48	-23.57
O=C1CCCS(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004714244	0	31	0.0	-21.41	271.98	-1.84	-23.25
CC(C)C1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714245	0	33	0.0	-19.90	282.40	0.40	-19.50
CCCCC1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714246	0	36	0.0	-19.69	304.58	1.36	-18.33
CCC1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714247	0	30	0.0	-20.27	261.58	-0.19	-20.46
CCCC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714248	0	38	0.0	-13.31	305.98	5.82	-7.49
O=C1CCCS(=O)(=O)N1CC1=CC=C2OCCOC2=C1	REAL250004714249	0	35	0.0	-17.66	288.88	2.68	-14.98
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=C1OCCO2	REAL250004714250	0	35	0.0	-19.50	285.43	3.03	-16.47
CC1=CC(CN2C(=O)CCCS2(=O)=O)=C(C)S1	REAL250004714251	0	32	0.0	-16.10	276.21	4.31	-11.79
CC1=CC=CC=C1OCCCN1C(=O)CCCS1(=O)=O	REAL250004714252	0	39	0.0	-16.59	319.24	4.66	-11.93
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004714253	0	29	0.0	-12.81	247.98	3.66	-9.15
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1F	REAL250004714254	0	29	0.0	-15.87	244.86	3.74	-12.13
CC(=O)NC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714255	0	36	0.0	-19.18	300.41	2.43	-16.75
CC(C)CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714256	0	41	0.0	-13.22	322.77	6.28	-6.94
CN1C2=CC=CC=C2N=C1CN1C(=O)CCCS1(=O)=O	REAL250004714257	0	35	0.0	-20.83	291.32	4.01	-16.82
CC(C)C1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714258	0	33	0.0	-20.88	282.89	-2.14	-23.02
COC(=O)C1=COC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714259	0	32	0.0	-20.23	284.56	2.41	-17.82
O=C1CCCS(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004714260	0	32	0.0	-24.83	265.02	2.98	-21.85
CC(C)(C)OC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714261	0	34	0.0	-18.51	277.30	2.79	-15.72
O=C(CN1C(=O)CCCS1(=O)=O)NC1CCOCC1	REAL250004714262	0	37	0.0	-21.45	301.22	-0.59	-22.04
CC1=CC(C)=C(CN2C(=O)CCCS2(=O)=O)C(C)=C1	REAL250004714263	0	38	0.0	-12.67	286.13	5.34	-7.33
N#CC1=CC(F)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714264	0	30	0.0	-16.34	267.59	4.18	-12.16
CC1=CC=CC2=NC(CN3C(=O)CCCS3(=O)=O)=CN21	REAL250004714265	0	35	0.0	-22.69	295.02	4.54	-18.15
N#CCOC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714266	0	34	0.0	-18.53	292.31	3.60	-14.93
CC1=CC(C)=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714267	0	35	0.0	-14.90	287.28	4.85	-10.05
COCCC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714268	0	34	0.0	-18.73	295.25	-1.15	-19.88
O=C(CN1C(=O)CCCS1(=O)=O)NCC1CCC1	REAL250004714269	0	36	0.0	-21.05	296.26	1.18	-19.87
CNC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714270	0	36	0.0	-18.85	298.03	1.88	-16.97
O=C(CN1C(=O)CCCS1(=O)=O)OCC1=CC=CC=C1	REAL250004714271	0	35	0.0	-19.99	304.16	4.74	-15.25
O=C1CCCS(=O)(=O)N1CC(F)(F)C(F)F	REAL250004714272	0	25	0.0	-18.57	227.46	1.83	-16.74
CCC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714273	0	35	0.0	-13.51	284.51	5.04	-8.47
CS(=O)(=O)CCCN1C(=O)CCCS1(=O)=O	REAL250004714274	0	31	0.0	-26.20	272.96	-1.15	-27.35
CC(C)C1=CN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714275	0	34	0.0	-19.66	288.04	0.56	-19.10
O=C(CN1C(=O)CCCS1(=O)=O)OCC1=CC=CC=C1	REAL250004714276	0	35	0.0	-19.99	304.16	4.74	-15.25
O=C1CCCS(=O)(=O)N1CC1=NOC2=C1CCCC2	REAL250004714277	0	35	0.0	-18.81	279.71	3.52	-15.29
O=C1CCCS(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004714278	0	36	0.0	-15.12	289.91	5.44	-9.68
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=CC=CC=C21	REAL250004714279	0	35	0.0	-18.00	285.41	5.99	-12.01
CC(C)N1C=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714280	0	35	0.0	-19.60	290.77	2.62	-16.98
CNC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714281	0	36	0.0	-22.90	300.78	1.80	-21.10
C=C(CN1C(=O)CCCS1(=O)=O)C(=O)OCC	REAL250004714282	0	32	0.0	-14.96	268.37	3.62	-11.34
CC1=CC=CC2=NC(CN3C(=O)CCCS3(=O)=O)=CN21	REAL250004714283	0	35	0.0	-22.69	295.02	4.54	-18.15
CCOC(=O)CCCCN1C(=O)CCCS1(=O)=O	REAL250004714284	0	37	0.0	-17.37	308.14	3.81	-13.56
CC1=CC=CC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714285	0	35	0.0	-15.46	267.17	4.74	-10.72
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CC=C2C=C1	REAL250004714286	0	35	0.0	-14.69	287.48	5.86	-8.83
CCOC(=O)CCCCCN1C(=O)CCCS1(=O)=O	REAL250004714287	0	40	0.0	-18.79	329.64	4.60	-14.19
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C(F)=C1	REAL250004714288	0	29	0.0	-14.76	257.09	3.65	-11.11
O=C1CCCS(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004714289	0	28	0.0	-17.62	257.46	2.13	-15.49
CON(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714290	0	30	0.0	-20.58	258.24	0.10	-20.48
CC1=NOC(CCCN2C(=O)CCCS2(=O)=O)=N1	REAL250004714291	0	33	0.0	-17.91	282.22	0.72	-17.19
O=C1CCCS(=O)(=O)N1CC1=CC=NC(Cl)=C1	REAL250004714292	0	28	0.0	-14.98	256.46	2.18	-12.80
CC1=CSC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714293	0	28	0.0	-16.88	254.57	1.31	-15.57
O=C1CCCS(=O)(=O)N1CCCOCC(F)(F)F	REAL250004714294	0	32	0.0	-17.54	284.42	1.80	-15.74
O=C1CCCS(=O)(=O)N1CCOCC1CCCO1	REAL250004714295	0	37	0.0	-17.51	296.39	2.23	-15.28
CN1C=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714296	0	31	0.0	-20.52	274.57	1.37	-19.15
CCC1=CN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714297	0	31	0.0	-19.80	267.20	-0.07	-19.87
O=C1CCCS(=O)(=O)N1CC(Cl)=CCl	REAL250004714298	0	23	0.0	-13.74	228.24	2.27	-11.47
CC1=NC(C)=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714299	0	31	0.0	-15.88	268.55	2.06	-13.82
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCC1	REAL250004714300	0	34	0.0	-16.47	276.89	3.30	-13.17
CC1=C(C)SC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714301	0	31	0.0	-17.55	274.85	2.09	-15.46
O=C1CCCS(=O)(=O)N1CCC1=CC=C2OCCC2=C1	REAL250004714302	0	37	0.0	-16.76	305.08	4.18	-12.58
COC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714303	0	32	0.0	-17.12	272.74	0.18	-16.94
O=C1CCCS(=O)(=O)N1CCCCCCCO	REAL250004714304	0	38	0.0	-16.40	306.74	1.09	-15.31
COC1=CC=CC(CCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714305	0	39	0.0	-17.20	320.24	4.41	-12.79
COCC1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714306	0	32	0.0	-18.73	286.84	0.30	-18.43
COCCOCCN1C(=O)CCCS1(=O)=O	REAL250004714307	0	33	0.0	-17.10	273.57	1.06	-16.04
CC(C)(C#N)CCCN1C(=O)CCCS1(=O)=O	REAL250004714308	0	35	0.0	-16.19	285.34	3.39	-12.80
CCOC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=C1	REAL250004714309	0	35	0.0	-17.01	292.06	1.89	-15.12
CS(=O)(=O)CCCN1C(=O)CCCS1(=O)=O	REAL250004714310	0	31	0.0	-26.20	272.96	-1.15	-27.35
CC1=CC=CC=C1CCCN1C(=O)CCCS1(=O)=O	REAL250004714311	0	38	0.0	-14.87	307.39	5.63	-9.24
COC(C)C1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714312	0	34	0.0	-20.67	294.01	-1.31	-21.98
CCOCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714313	0	36	0.0	-21.90	303.48	-0.83	-22.73
O=C1CCCS(=O)(=O)N1CC#CC1=CC=C(Cl)C=C1	REAL250004714314	0	31	0.0	-17.57	292.88	5.55	-12.02
CC1=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=CC=C1F	REAL250004714315	0	34	0.0	-17.70	296.23	4.17	-13.53
O=C1CCCS(=O)(=O)N1CC1=CC(F)=CC=C1F	REAL250004714316	0	29	0.0	-14.67	251.33	3.82	-10.85
CC(=O)OC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714317	0	35	0.0	-17.28	297.21	4.82	-12.46
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004714318	0	29	0.0	-14.26	253.48	3.65	-10.61
O=C1CCCS(=O)(=O)N1CC1=NN(C2CCCC2)C=C1	REAL250004714319	0	39	0.0	-18.94	311.94	3.81	-15.13
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=NSN=C21	REAL250004714320	0	30	0.0	-16.95	265.13	2.34	-14.61
COC1=COC(CN2C(=O)CCCS2(=O)=O)=CC1=O	REAL250004714321	0	32	0.0	-23.46	276.54	2.05	-21.41
CC1=NC(C)=C(C(=O)CN2C(=O)CCCS2(=O)=O)O1	REAL250004714322	0	33	0.0	-19.39	286.76	-0.25	-19.64
CCC1=NOC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714323	0	34	0.0	-15.04	274.00	3.14	-11.90
CC1=CC(CN2C(=O)CCCS2(=O)=O)=NN1C	REAL250004714324	0	32	0.0	-20.52	270.05	1.70	-18.82
O=C1OCCC1CCN1C(=O)CCCS1(=O)=O	REAL250004714325	0	32	0.0	-21.62	264.48	2.41	-19.21
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CC=C2O1	REAL250004714326	0	32	0.0	-19.20	274.33	4.05	-15.15
N#CC1=CC=C(F)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714327	0	30	0.0	-17.23	267.60	4.18	-13.05
O=C1CCCS(=O)(=O)N1CC1=CN=C(Cl)S1	REAL250004714328	0	25	0.0	-14.05	248.22	1.27	-12.78
CCOC(=O)COCCN1C(=O)CCCS1(=O)=O	REAL250004714329	0	35	0.0	-19.86	296.32	3.18	-16.68
COC1=NC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714330	0	32	0.0	-18.47	268.27	0.58	-17.89
N#CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1F	REAL250004714331	0	30	0.0	-15.95	271.11	3.96	-11.99
CC(C)(C)OCCCN1C(=O)CCCS1(=O)=O	REAL250004714332	0	38	0.0	-16.01	299.15	2.48	-13.53
CC1=NC=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714333	0	28	0.0	-15.64	253.10	1.48	-14.16
COC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=N1	REAL250004714334	0	32	0.0	-16.15	271.79	0.23	-15.92
O=C1CCCS(=O)(=O)N1CCSC1=CC=CC=C1	REAL250004714335	0	33	0.0	-16.29	288.04	4.76	-11.53
COC1=CC(C#N)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714336	0	34	0.0	-17.31	291.27	3.57	-13.74
CS(=O)(=O)CC1(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714337	0	35	0.0	-25.63	286.19	0.45	-25.18
O=C1CCCS(=O)(=O)N1CC1CCS(=O)(=O)CC1	REAL250004714338	0	35	0.0	-21.66	282.53	-0.33	-21.99
CN(C(=O)CN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714339	0	33	0.0	-19.52	273.40	1.58	-17.94
COCCOCCN1C(=O)CCCS1(=O)=O	REAL250004714340	0	33	0.0	-17.10	273.57	1.06	-16.04
O=C1CCCS(=O)(=O)N1CC#CC1=CC=C(F)C=C1	REAL250004714341	0	31	0.0	-17.82	282.56	5.10	-12.72
CCC(CC)N1C=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714342	0	41	0.0	-18.60	329.74	4.14	-14.46
COC1=CC=C(C#N)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714343	0	34	0.0	-16.28	287.29	4.24	-12.04
O=C1CCCS(=O)(=O)N1CCN1CCCS1(=O)=O	REAL250004714344	0	34	0.0	-25.95	291.19	-1.11	-27.06
COCC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714345	0	36	0.0	-15.78	299.46	3.25	-12.53
N#CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=N1	REAL250004714346	0	29	0.0	-16.21	260.56	2.07	-14.14
O=C1CCCS(=O)(=O)N1CCCCC(F)(F)F	REAL250004714347	0	31	0.0	-14.69	270.45	3.25	-11.44
CC(C)CSCCCN1C(=O)CCCS1(=O)=O	REAL250004714348	0	38	0.0	-15.32	315.82	4.80	-10.52
O=C1CCCS(=O)(=O)N1CC1=NC(C2CCCC2)=NO1	REAL250004714349	0	37	0.0	-18.99	305.46	1.45	-17.54
O=C(CN1C(=O)CCCS1(=O)=O)N1CCCC1	REAL250004714350	0	33	0.0	-22.94	271.39	1.47	-21.47
CC1=NC(CN2C(=O)CCCS2(=O)=O)=C(C)S1	REAL250004714351	0	31	0.0	-16.42	269.20	2.16	-14.26
COC1=CC=CC(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714352	0	37	0.0	-17.18	303.24	3.53	-13.65
O=C(CN1C(=O)CCCS1(=O)=O)NCC1CC1	REAL250004714353	0	33	0.0	-21.22	279.61	0.68	-20.54
O=C1CCCS(=O)(=O)N1CC1=C(C2CC2)ON=C1	REAL250004714354	0	32	0.0	-18.15	275.22	3.40	-14.75
CN(C)C(=O)OCCN1C(=O)CCCS1(=O)=O	REAL250004714355	0	33	0.0	-19.74	274.45	1.54	-18.20
O=C1CCCS(=O)(=O)N1CCCC1=CSC=C1	REAL250004714356	0	32	0.0	-14.58	280.61	4.04	-10.54
CC1=CC(F)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714357	0	32	0.0	-16.02	266.66	4.46	-11.56
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004714358	0	29	0.0	-12.81	247.98	3.66	-9.15
COCC1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714359	0	31	0.0	-21.18	273.76	-1.91	-23.09
CC1(C)CCC(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714360	0	41	0.0	-12.89	298.05	4.56	-8.33
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=C1Cl	REAL250004714361	0	29	0.0	-15.15	256.53	4.11	-11.04
CC1=CC=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714362	0	31	0.0	-16.76	254.47	2.55	-14.21
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004714363	0	28	0.0	-15.39	257.38	2.19	-13.20
COCC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714364	0	31	0.0	-20.61	273.75	-1.85	-22.46
CC1=CC=CC(CCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714365	0	38	0.0	-15.54	312.14	5.77	-9.77
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CC=C2S1	REAL250004714366	0	32	0.0	-16.32	283.03	5.07	-11.25
CC1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714367	0	27	0.0	-19.24	249.46	0.34	-18.90
O=C1CCCS(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004714368	0	36	0.0	-15.12	289.91	5.44	-9.68
O=C1CCCCN1CN1C(=O)CCCS1(=O)=O	REAL250004714369	0	33	0.0	-19.05	259.40	3.10	-15.95
O=C1CCCS(=O)(=O)N1COC1=CC=CC=C1	REAL250004714370	0	30	0.0	-18.45	257.90	1.82	-16.63
CC(C)COC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714371	0	34	0.0	-19.00	285.85	3.14	-15.86
O=C1CCCS(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004714372	0	32	0.0	-14.32	269.58	4.41	-9.91
O=C(CN1C(=O)CCCS1(=O)=O)C1CCOCC1	REAL250004714373	0	35	0.0	-18.02	286.25	1.51	-16.51
CC(C)C1=C(CN2C(=O)CCCS2(=O)=O)N=CO1	REAL250004714374	0	34	0.0	-17.07	280.09	0.50	-16.57
O=C1CCCS(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004714375	0	33	0.0	-15.64	274.41	0.92	-14.72
CCCC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714376	0	38	0.0	-13.31	305.98	5.82	-7.49
O=C1CCCS(=O)(=O)N1CC1=CC=C2COCC2=C1	REAL250004714377	0	34	0.0	-14.36	277.54	2.90	-11.46
O=C1CCCS(=O)(=O)N1CCCC1=CC=CC(F)=C1	REAL250004714378	0	35	0.0	-15.95	297.14	5.18	-10.77
CC1=CN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714379	0	28	0.0	-16.95	254.60	1.52	-15.43
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714380	0	30	0.0	-14.27	262.44	3.99	-10.28
CC(C)CN1N=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714381	0	37	0.0	-17.55	301.20	4.28	-13.27
O=C1C=CC=CN1CCN1C(=O)CCCS1(=O)=O	REAL250004714382	0	32	0.0	-25.35	272.99	2.63	-22.72
CC1=CC=NC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714383	0	30	0.0	-19.98	259.05	1.52	-18.46
CCCN1C(C)=NN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714384	0	37	0.0	-22.64	300.37	4.05	-18.59
O=C1CCCS(=O)(=O)N1CC1=NC2=CC=CN=C2S1	REAL250004714385	0	30	0.0	-21.22	274.98	1.19	-20.03
O=C1CCCS(=O)(=O)N1CC1=CSC(C2CC2)=N1	REAL250004714386	0	32	0.0	-17.35	282.98	2.77	-14.58
CC1=NC(CCN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714387	0	31	0.0	-18.06	275.44	2.04	-16.02
CC1=NOC(C)=C1CCN1C(=O)CCCS1(=O)=O	REAL250004714388	0	34	0.0	-16.56	286.32	3.09	-13.47
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCCC1	REAL250004714389	0	37	0.0	-16.28	295.37	3.93	-12.35
N#CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1F	REAL250004714390	0	30	0.0	-18.99	266.06	4.01	-14.98
COC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714391	0	33	0.0	-16.67	273.83	2.83	-13.84
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=C1	REAL250004714392	0	29	0.0	-16.63	261.48	2.10	-14.53
O=C1CCCS(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004714393	0	32	0.0	-20.01	277.30	0.74	-19.27
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1C#N	REAL250004714394	0	34	0.0	-18.00	294.05	3.25	-14.75
CC(C)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714395	0	37	0.0	-17.42	300.78	3.54	-13.88
O=C(CN1C(=O)CCCS1(=O)=O)C1CCOC1	REAL250004714396	0	32	0.0	-17.07	267.34	0.70	-16.37
N#CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714397	0	32	0.0	-19.51	290.35	3.88	-15.63
CC1CCC(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714398	0	38	0.0	-12.97	277.77	4.05	-8.92
CC1CCCC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714399	0	38	0.0	-12.99	277.82	4.11	-8.88
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004714400	0	29	0.0	-14.26	253.48	3.65	-10.61
O=C1CCCS(=O)(=O)N1CC1CCCCCC1	REAL250004714401	0	38	0.0	-13.07	275.26	4.10	-8.97
O=C(CCC1CCCC1)CN1C(=O)CCCS1(=O)=O	REAL250004714402	0	40	0.0	-16.54	318.64	4.77	-11.77
O=C1CCCS(=O)(=O)N1CC1=CC=C(C(F)F)C=C1	REAL250004714403	0	32	0.0	-14.88	275.76	4.53	-10.35
O=C1CCCS(=O)(=O)N1CC1=NN=C(C(F)F)S1	REAL250004714404	0	27	0.0	-18.97	262.01	0.61	-18.36
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004714405	0	29	0.0	-16.18	256.80	4.28	-11.90
O=C1CCCS(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004714406	0	28	0.0	-13.50	243.07	1.85	-11.65
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1Cl	REAL250004714407	0	29	0.0	-11.81	255.07	4.10	-7.71
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1F	REAL250004714408	0	33	0.0	-17.00	280.10	2.90	-14.10
CSC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714409	0	33	0.0	-17.85	280.11	4.77	-13.08
CC1=CC=C(CCCN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714410	0	38	0.0	-15.07	312.09	5.78	-9.29
CCC1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714411	0	30	0.0	-18.90	270.87	1.10	-17.80
O=C1CCCS(=O)(=O)N1CC1=NN=NN1CC1CC1	REAL250004714412	0	34	0.0	-20.63	285.35	1.97	-18.66
CC(C)(C)OC(=O)NCCN1C(=O)CCCS1(=O)=O	REAL250004714413	0	39	0.0	-19.21	314.34	0.31	-18.90
CN(C)C1=CC(CN2C(=O)CCCS2(=O)=O)=CC=N1	REAL250004714414	0	36	0.0	-16.54	294.52	3.39	-13.15
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714415	0	33	0.0	-14.31	271.14	2.89	-11.42
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004714416	0	26	0.0	-13.36	253.28	3.26	-10.10
O=C(CC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714417	0	34	0.0	-18.06	292.94	4.38	-13.68
O=C1CCCS(=O)(=O)N1CC1=NC(C2CC2)=CS1	REAL250004714418	0	32	0.0	-16.98	283.54	2.79	-14.19
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714419	0	35	0.0	-14.94	282.81	4.73	-10.21
O=C1CCCS(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004714420	0	32	0.0	-17.20	274.75	4.36	-12.84
O=C1OC(CN2C(=O)CCCS2(=O)=O)CC12CC2	REAL250004714421	0	33	0.0	-21.85	275.33	3.78	-18.07
CC1=CC=NC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714422	0	31	0.0	-17.35	262.10	2.37	-14.98
O=C1CCCS(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004714423	0	31	0.0	-19.56	276.15	5.03	-14.53
O=C(CN1C(=O)CCCS1(=O)=O)C1=CSC=N1	REAL250004714424	0	27	0.0	-19.45	256.37	0.69	-18.76
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C(Cl)=C1	REAL250004714425	0	29	0.0	-13.86	266.98	4.09	-9.77
O=C(CN1C(=O)CCCS1(=O)=O)C1CC2CCC1C2	REAL250004714426	0	38	0.0	-18.61	296.87	4.34	-14.27
O=C1CCCS(=O)(=O)N1CC1=C(F)C=CC=C1F	REAL250004714427	0	29	0.0	-16.46	246.42	3.79	-12.67
O=C1CCCS(=O)(=O)N1CC1=C(F)C=CC=C1Cl	REAL250004714428	0	29	0.0	-15.20	254.85	4.06	-11.14
CNC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714429	0	36	0.0	-18.85	298.03	1.88	-16.97
O=C1CCCS(=O)(=O)N1CC1=CC=CC(Cl)=C1F	REAL250004714430	0	29	0.0	-16.17	261.03	4.24	-11.93
O=C1CCCS(=O)(=O)N1CC=CC1=CC=C(Cl)C=C1	REAL250004714431	0	33	0.0	-14.72	296.29	5.37	-9.35
N#CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714432	0	30	0.0	-18.34	261.19	4.11	-14.23
CC1=NC(C)=C(C(=O)CN2C(=O)CCCS2(=O)=O)O1	REAL250004714433	0	33	0.0	-19.39	286.76	-0.25	-19.64
O=C1CCCS(=O)(=O)N1CCOCC(F)F	REAL250004714434	0	29	0.0	-18.48	252.96	2.13	-16.35
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C(F)=C1	REAL250004714435	0	29	0.0	-14.23	266.98	4.09	-10.14
O=C1CCCS(=O)(=O)N1CC1CCC2(CCCC2)O1	REAL250004714436	0	40	0.0	-15.62	305.05	4.65	-10.97
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=C1F	REAL250004714437	0	29	0.0	-14.11	263.81	4.11	-10.00
O=C1CCCS(=O)(=O)N1CC1=CC(F)=CC(F)=C1	REAL250004714438	0	29	0.0	-12.77	254.42	3.74	-9.03
CCC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714439	0	35	0.0	-16.06	278.83	5.08	-10.98
O=C1CCCS(=O)(=O)N1CC1=CN=C(Cl)C=N1	REAL250004714440	0	27	0.0	-15.60	252.33	0.24	-15.36
O=C1CCCS(=O)(=O)N1CC1=CC(Cl)=CC=C1F	REAL250004714441	0	29	0.0	-14.29	261.63	4.26	-10.03
O=C1CCCS(=O)(=O)N1CC1=NC=C(Cl)S1	REAL250004714442	0	25	0.0	-14.88	249.76	1.34	-13.54
CC1=CC(C#N)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714443	0	33	0.0	-16.77	281.01	4.77	-12.00
O=C1CCCS(=O)(=O)N1CC1=CC(F)=CC=C1Cl	REAL250004714444	0	29	0.0	-15.63	263.22	4.34	-11.29
CC1=CC(F)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714445	0	32	0.0	-16.02	266.66	4.46	-11.56
CCCCCCC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714446	0	39	0.0	-18.95	317.93	4.57	-14.38
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(Cl)=C1	REAL250004714447	0	30	0.0	-13.36	269.43	4.42	-8.94
CCC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714448	0	35	0.0	-14.42	287.29	4.96	-9.46
O=C1CCCS(=O)(=O)N1CCCCC1=CC=CC=C1	REAL250004714449	0	38	0.0	-15.07	312.23	5.89	-9.18
N#CC1=CC(Cl)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714450	0	30	0.0	-16.21	277.92	4.63	-11.58
CC1=CC=C(F)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714451	0	32	0.0	-17.07	266.60	4.46	-12.61
CC1=NOC(C)=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714452	0	33	0.0	-20.02	281.77	2.24	-17.78
CN1C=C(CN2C(=O)CCCS2(=O)=O)C(C(F)F)=N1	REAL250004714453	0	32	0.0	-20.18	280.71	2.18	-18.00
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCOC1	REAL250004714454	0	35	0.0	-16.39	286.20	1.54	-14.85
CC1=CC(Cl)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714455	0	32	0.0	-15.55	276.99	4.90	-10.65
CC(C)(C)OC(=O)CCCN1C(=O)CCCS1(=O)=O	REAL250004714456	0	40	0.0	-18.43	319.70	4.13	-14.30
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CN=C2C=C1	REAL250004714457	0	34	0.0	-17.41	285.36	3.91	-13.50
O=C1CCCS(=O)(=O)N1CCSC1CCCCC1	REAL250004714458	0	39	0.0	-14.92	313.99	5.18	-9.74
O=C1CCCS(=O)(=O)N1CC1=NC=NN1CCF	REAL250004714459	0	31	0.0	-17.96	266.13	2.80	-15.16
CC(C)SCCN1C(=O)CCCS1(=O)=O	REAL250004714460	0	32	0.0	-15.06	272.30	3.27	-11.79
COC(=O)CC1(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714461	0	35	0.0	-18.36	280.02	3.33	-15.03
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=N1	REAL250004714462	0	31	0.0	-19.11	267.87	-1.12	-20.23
CC1=NOC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714463	0	31	0.0	-14.62	250.79	2.49	-12.13
COC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714464	0	35	0.0	-19.01	299.12	4.19	-14.82
COC(C)(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714465	0	34	0.0	-18.53	277.44	0.90	-17.63
CC(C)(C)N1N=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714466	0	37	0.0	-19.06	288.72	3.63	-15.43
COC(=O)C(C)(C)CCN1C(=O)CCCS1(=O)=O	REAL250004714467	0	37	0.0	-18.71	298.23	3.01	-15.70
CC(C)(C)SCCN1C(=O)CCCS1(=O)=O	REAL250004714468	0	35	0.0	-15.11	288.89	3.74	-11.37
O=C1CCCS(=O)(=O)N1CC1=C(Cl)C=CS1	REAL250004714469	0	26	0.0	-13.40	245.58	3.08	-10.32
O=C1CCCS(=O)(=O)N1CCCCC1CCOCC1	REAL250004714470	0	42	0.0	-15.26	324.15	3.66	-11.60
COCCSCCCN1C(=O)CCCS1(=O)=O	REAL250004714471	0	36	0.0	-15.91	309.20	2.50	-13.41
C=CCN1CCC(N2C(=O)CCCS2(=O)=O)C1=O	REAL250004714472	0	34	0.0	-21.49	273.08	3.41	-18.08
CC(C)N1N=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714473	0	34	0.0	-17.54	280.42	3.52	-14.02
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(Cl)=C1	REAL250004714474	0	32	0.0	-12.89	270.08	4.70	-8.19
O=C(CN1C(=O)CCCS1(=O)=O)C1=NC=CS1	REAL250004714475	0	27	0.0	-18.23	256.72	0.75	-17.48
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1C#N	REAL250004714476	0	33	0.0	-14.60	284.35	4.42	-10.18
COC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714477	0	34	0.0	-19.83	296.35	2.30	-17.53
COC(=O)C1=CC=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714478	0	34	0.0	-19.73	282.22	3.15	-16.58
COC(=O)CCC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714479	0	33	0.0	-19.62	287.40	2.26	-17.36
O=C1CCCS(=O)(=O)N1CCOC1CCCC1	REAL250004714480	0	36	0.0	-14.91	284.69	3.88	-11.03
COC(C)(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714481	0	34	0.0	-18.53	277.44	0.90	-17.63
CCC1=CC=CC=C1CCN1C(=O)CCCS1(=O)=O	REAL250004714482	0	38	0.0	-14.50	301.53	5.44	-9.06
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004714483	0	28	0.0	-15.61	247.04	1.77	-13.84
CC(C)(C#N)CCCCN1C(=O)CCCS1(=O)=O	REAL250004714484	0	38	0.0	-17.98	306.84	4.17	-13.81
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCC1	REAL250004714485	0	34	0.0	-16.47	276.89	3.30	-13.17
CCOC(=O)CCC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714486	0	36	0.0	-19.44	309.26	3.18	-16.26
O=C(CC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714487	0	34	0.0	-18.06	292.94	4.38	-13.68
CCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714488	0	40	0.0	-13.95	316.82	5.21	-8.74
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCCCC1	REAL250004714489	0	40	0.0	-18.54	305.93	4.36	-14.18
O=C1CCCS(=O)(=O)N1CCCC1CCOCC1	REAL250004714490	0	39	0.0	-14.96	302.65	2.88	-12.08
COCCOCCN1C(=O)CCCS1(=O)=O	REAL250004714491	0	33	0.0	-17.10	273.57	1.06	-16.04
CC(C)(C)OCCCCN1C(=O)CCCS1(=O)=O	REAL250004714492	0	41	0.0	-15.02	320.65	3.26	-11.76
CC1=NC(C)=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714493	0	31	0.0	-18.64	262.37	-0.28	-18.92
CC(C)(C)C1=CC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714494	0	37	0.0	-18.17	305.95	3.57	-14.60
CCCN1N=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714495	0	34	0.0	-18.39	281.04	3.42	-14.97
O=C1CCCS(=O)(=O)N1CC1=CC=CC(C(F)F)=C1	REAL250004714496	0	32	0.0	-17.62	278.54	4.47	-13.15
O=C1CCCS(=O)(=O)N1CCC1CS(=O)(=O)C1	REAL250004714497	0	32	0.0	-21.25	276.42	-0.72	-21.97
CCCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714498	0	43	0.0	-13.93	338.31	5.99	-7.94
CCN1N=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714499	0	31	0.0	-18.62	259.54	2.66	-15.96
O=C1OC(CN2C(=O)CCCS2(=O)=O)CC12CCC2	REAL250004714500	0	36	0.0	-19.75	290.29	4.31	-15.44
O=C(CN1C(=O)CCCS1(=O)=O)C1CCOCC1	REAL250004714501	0	35	0.0	-18.02	286.25	1.51	-16.51
CC(C)SCCN1C(=O)CCCS1(=O)=O	REAL250004714502	0	32	0.0	-15.06	272.30	3.27	-11.79
N#CC1(NC(=O)CN2C(=O)CCCS2(=O)=O)CCC1	REAL250004714503	0	34	0.0	-24.24	293.88	0.47	-23.77
COC(=O)C(C)(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714504	0	36	0.0	-26.04	300.66	3.43	-22.61
COC1=NC(C)=CC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714505	0	38	0.0	-15.90	297.72	2.81	-13.09
CC1=C(CCN2C(=O)CCCS2(=O)=O)SC=N1	REAL250004714506	0	31	0.0	-16.13	273.16	2.06	-14.07
O=C1CCCS(=O)(=O)N1CC1CCCS(=O)(=O)C1	REAL250004714507	0	35	0.0	-22.19	282.78	-0.29	-22.48
O=C1CCCS(=O)(=O)N1CC[C@@H](O)C1=CC=CC=C1	REAL250004714508	0	36	0.0	-16.12	297.91	1.97	-14.15
O=C(CN1C(=O)CCCS1(=O)=O)C1=CN=CC=N1	REAL250004714509	0	29	0.0	-19.79	260.83	0.01	-19.78
COC1=NC=CC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714510	0	34	0.0	-23.17	294.66	1.48	-21.69
O=C1CCC(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714511	0	34	0.0	-16.66	266.78	2.77	-13.89
O=C(COC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714512	0	35	0.0	-20.88	301.87	4.28	-16.60
CN1N=NC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714513	0	30	0.0	-19.65	264.82	0.00	-19.65
CN1N=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714514	0	30	0.0	-19.47	269.13	-0.19	-19.66
CCOC1CC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714515	0	36	0.0	-14.52	287.19	2.66	-11.86
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CC=C2N=C1	REAL250004714516	0	34	0.0	-17.34	285.54	3.87	-13.47
CC1(C)OCC(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714517	0	34	0.0	-14.88	274.44	1.71	-13.17
CCN1N=NC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714518	0	34	0.0	-17.39	269.83	1.51	-15.88
CCN1N=C(C)C(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714519	0	34	0.0	-18.27	279.75	1.10	-17.17
CC1=CC=C(C)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714520	0	35	0.0	-16.61	281.61	5.07	-11.54
O=C1CCCS(=O)(=O)N1CC1=NN=C(C2CC2)S1	REAL250004714521	0	31	0.0	-19.17	280.63	1.96	-17.21
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004714522	0	29	0.0	-16.18	256.80	4.28	-11.90
O=C1CCCS(=O)(=O)N1CCC=CC1=CC=CC=C1	REAL250004714523	0	36	0.0	-15.52	300.28	5.61	-9.91
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004714524	0	29	0.0	-12.44	258.31	4.11	-8.33
COC1=CC=NC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714525	0	31	0.0	-18.46	269.70	-0.55	-19.01
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1[N+](=O)[O-]	REAL250004714526	0	31	0.0	-20.50	264.35	4.37	-16.13
O=C1CCCS(=O)(=O)N1CCC1=CC=C(Cl)C=C1	REAL250004714527	0	32	0.0	-14.40	285.92	4.84	-9.56
O=C1CCCS(=O)(=O)N1CC1CCCCC1(F)F	REAL250004714528	0	35	0.0	-14.93	273.62	3.77	-11.16
COC(=O)C(C)CCN1C(=O)CCCS1(=O)=O	REAL250004714529	0	34	0.0	-18.67	282.10	2.60	-16.07
O=C1CCCS(=O)(=O)N1CCCC1=CON=C1	REAL250004714530	0	31	0.0	-16.99	265.67	2.50	-14.49
CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714531	0	31	0.0	-17.57	262.23	2.31	-15.26
CC(C)C1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714532	0	33	0.0	-18.61	291.67	1.69	-16.92
O=C1CCCS(=O)(=O)N1CCC1=CCCCC1	REAL250004714533	0	36	0.0	-14.33	285.12	4.53	-9.80
O=C1CCCS(=O)(=O)N1CCC(F)=C(F)F	REAL250004714534	0	26	0.0	-13.83	240.09	2.14	-11.69
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004714535	0	28	0.0	-18.91	247.01	1.65	-17.26
CC(=O)CCCCCN1C(=O)CCCS1(=O)=O	REAL250004714536	0	36	0.0	-19.61	296.91	3.56	-16.05
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004714537	0	28	0.0	-14.73	256.17	2.16	-12.57
O=C1CCCS(=O)(=O)N1CC1=CC=CN=C1Cl	REAL250004714538	0	28	0.0	-16.31	245.99	2.21	-14.10
CCC1=NC(C)=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714539	0	34	0.0	-18.36	283.87	0.47	-17.89
CCCC1=NC(C)=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714540	0	37	0.0	-17.79	300.09	1.19	-16.60
CC1(CN2C(=O)CCCS2(=O)=O)CC1(Cl)Cl	REAL250004714541	0	29	0.0	-13.27	256.49	4.08	-9.19
N#CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714542	0	30	0.0	-16.06	265.16	3.91	-12.15
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714543	0	27	0.0	-14.68	256.72	3.19	-11.49
CC1=CC=CC(Cl)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714544	0	32	0.0	-13.12	259.34	4.65	-8.47
O=C1CCCS(=O)(=O)N1CCSCC1=CC=CC=C1	REAL250004714545	0	36	0.0	-16.09	313.93	5.66	-10.43
O=C1NCCC1CCN1C(=O)CCCS1(=O)=O	REAL250004714546	0	33	0.0	-21.09	269.21	-0.38	-21.47
CCC1=NOC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714547	0	31	0.0	-17.27	264.69	2.44	-14.83
CC1=NSC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714548	0	31	0.0	-17.90	251.37	2.42	-15.48
CC(C)(CC(=O)CN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714549	0	40	0.0	-17.39	308.91	4.62	-12.77
CC(CN1C(=O)CCCS1(=O)=O)C1CCCCC1	REAL250004714550	0	41	0.0	-12.89	299.01	4.86	-8.03
CCC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=C1	REAL250004714551	0	34	0.0	-16.85	283.60	3.11	-13.74
CC1=C(CN2C(=O)CCCS2(=O)=O)SN=N1	REAL250004714552	0	27	0.0	-15.82	242.06	0.71	-15.11
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=C1Cl	REAL250004714553	0	29	0.0	-15.15	256.53	4.11	-11.04
CC1=CC(CN2C(=O)CCCS2(=O)=O)=NC=N1	REAL250004714554	0	30	0.0	-17.25	257.29	2.14	-15.11
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714555	0	36	0.0	-15.26	293.96	3.57	-11.69
CC1=NC(C(C)C)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714556	0	40	0.0	-17.65	315.31	4.44	-13.21
COC(CC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714557	0	39	0.0	-15.01	311.37	4.86	-10.15
O=C1CCCS(=O)(=O)N1CC1CC(F)(F)C1	REAL250004714558	0	29	0.0	-14.18	246.31	2.75	-11.43
CC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714559	0	34	0.0	-17.41	284.34	4.09	-13.32
CC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714560	0	34	0.0	-20.87	284.82	3.92	-16.95
CCCOC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714561	0	39	0.0	-16.22	317.18	4.56	-11.66
CC(C)(C)CC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714562	0	36	0.0	-17.63	285.15	3.36	-14.27
O=C1CCCS(=O)(=O)N1CC1=CSC(Cl)=N1	REAL250004714563	0	25	0.0	-16.29	248.31	1.06	-15.23
COCCC1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714564	0	34	0.0	-19.43	295.25	-1.12	-20.55
CC(C)C1=NC(CN2C(=O)CCCS2(=O)=O)=CO1	REAL250004714565	0	34	0.0	-18.03	287.30	0.25	-17.78
CC1=C(CN2C(=O)CCCS2(=O)=O)SC=N1	REAL250004714566	0	28	0.0	-15.38	246.60	1.34	-14.04
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004714567	0	29	0.0	-12.44	258.31	4.11	-8.33
CC(=O)C1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714568	0	30	0.0	-17.67	267.19	1.60	-16.07
COC(=O)C1=C(CN2C(=O)CCCS2(=O)=O)ON=C1	REAL250004714569	0	31	0.0	-18.27	275.64	1.82	-16.45
COC(=O)CCC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714570	0	33	0.0	-19.62	287.40	2.26	-17.36
CCC(C)(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714571	0	36	0.0	-19.00	283.22	2.96	-16.04
COC1=CC=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714572	0	34	0.0	-18.86	298.24	0.40	-18.46
O=C1CCCS(=O)(=O)N1CC[C@H](O)C1=CC=CC=C1	REAL250004714573	0	36	0.0	-16.06	297.78	1.99	-14.07
O=C1CCCS(=O)(=O)N1CCOCC1CCCC1	REAL250004714574	0	39	0.0	-14.53	305.32	4.56	-9.97
O=C1CCCS(=O)(=O)N1CCC1=CC=C(Cl)C=C1	REAL250004714575	0	32	0.0	-14.40	285.92	4.84	-9.56
O=C(CCC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714576	0	37	0.0	-16.99	314.35	5.19	-11.80
O=C(CCC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714577	0	37	0.0	-16.99	314.35	5.19	-11.80
O=C1C=C(CN2C(=O)CCCS2(=O)=O)N=C(C2CC2)N1	REAL250004714578	0	35	0.0	-19.85	295.97	2.20	-17.65
COC1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714579	0	29	0.0	-17.77	254.94	-0.88	-18.65
O=C1CCCS(=O)(=O)N1CCC1=CCCCC1	REAL250004714580	0	36	0.0	-14.33	285.12	4.53	-9.80
O=C1CCCS(=O)(=O)N1CC1CCC(F)(F)CC1	REAL250004714581	0	35	0.0	-14.77	275.20	3.78	-10.99
CC1=C(C)SC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714582	0	31	0.0	-17.55	274.85	2.09	-15.46
CC1(C)CCC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714583	0	38	0.0	-12.77	285.72	4.61	-8.16
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC(Cl)=N1	REAL250004714584	0	31	0.0	-15.48	278.15	2.81	-12.67
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC(Cl)=N1	REAL250004714585	0	31	0.0	-15.48	278.15	2.81	-12.67
CC1(C)CCC(N2C(=O)CCCS2(=O)=O)C1=O	REAL250004714586	0	34	0.0	-16.34	268.97	2.53	-13.81
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(C)=C1	REAL250004714587	0	35	0.0	-16.56	281.68	5.06	-11.50
CCC(C)(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714588	0	36	0.0	-19.00	283.22	2.96	-16.04
O=C1CCCS(=O)(=O)N1CCCC(F)(F)F	REAL250004714589	0	28	0.0	-15.51	248.95	2.47	-13.04
COC(CC(C)C)CN1C(=O)CCCS1(=O)=O	REAL250004714590	0	38	0.0	-14.43	292.08	3.30	-11.13
CCN1N=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714591	0	33	0.0	-19.11	290.94	0.64	-18.47
O=C1CCCS(=O)(=O)N1CCOCC1CCC1	REAL250004714592	0	36	0.0	-14.77	288.19	3.94	-10.83
O=C1CCCS(=O)(=O)N1CCC1CC1(Cl)Cl	REAL250004714593	0	29	0.0	-14.74	274.08	3.91	-10.83
O=C1CCCS(=O)(=O)N1CCC1CC1(Cl)Cl	REAL250004714594	0	29	0.0	-14.74	274.08	3.91	-10.83
N#CCC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714595	0	33	0.0	-18.07	283.84	4.77	-13.30
O=C1CCCS(=O)(=O)N1CC1=NSC2=CC=CC=C21	REAL250004714596	0	31	0.0	-18.53	276.86	3.65	-14.88
COC1=NSC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714597	0	29	0.0	-15.57	264.03	-0.56	-16.13
O=C1CCCS(=O)(=O)N1CC1=NC(C(F)F)=NO1	REAL250004714598	0	27	0.0	-19.68	253.12	-0.65	-20.33
CC1=CC=NC(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714599	0	33	0.0	-19.63	287.54	2.52	-17.11
O=C(CN1C(=O)CCCS1(=O)=O)NC1=CN=CC=N1	REAL250004714600	0	31	0.0	-23.45	273.86	-0.19	-23.64
O=C1CCCS(=O)(=O)N1CCCC1CCOC1	REAL250004714601	0	36	0.0	-15.50	284.66	2.12	-13.38
O=C1CCCS(=O)(=O)N1CC1=NC2=CC=CC=C2S1	REAL250004714602	0	31	0.0	-19.40	279.28	3.05	-16.35
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004714603	0	28	0.0	-15.39	257.38	2.19	-13.20
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(C)=C1	REAL250004714604	0	35	0.0	-16.56	281.68	5.06	-11.50
CN1N=C(C2CC2)N=C1CN1C(=O)CCCS1(=O)=O	REAL250004714605	0	35	0.0	-19.87	288.67	3.14	-16.73
COC1=NSC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714606	0	29	0.0	-15.57	264.03	-0.56	-16.13
CC(C)(CCN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714607	0	38	0.0	-13.63	288.21	4.24	-9.39
O=C1CCCS(=O)(=O)N1CCC1CCCCCC1	REAL250004714608	0	41	0.0	-13.69	301.25	4.89	-8.80
CC(C)(C)N1N=NC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714609	0	36	0.0	-21.18	301.88	1.33	-19.85
CN1N=CC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714610	0	31	0.0	-19.00	269.71	1.35	-17.65
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1C1CC1	REAL250004714611	0	36	0.0	-16.28	287.90	5.79	-10.49
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(Cl)=C1	REAL250004714612	0	32	0.0	-12.89	270.08	4.70	-8.19
COC(=O)C1(C(=O)CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714613	0	34	0.0	-19.87	292.18	2.75	-17.12
O=C1CCCS(=O)(=O)N1CC1COC2=CC=CC=C2O1	REAL250004714614	0	35	0.0	-18.79	288.79	3.78	-15.01
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714615	0	29	0.0	-13.98	257.39	3.31	-10.67
COC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1C	REAL250004714616	0	36	0.0	-15.40	293.97	3.59	-11.81
CS(C)(=O)=NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714617	0	31	0.0	-37.03	275.70	-1.77	-38.80
O=C1CCCS(=O)(=O)N1CC=C(Cl)Cl	REAL250004714618	0	23	0.0	-13.47	231.95	2.20	-11.27
COC(=O)C=C(C)CN1C(=O)CCCS1(=O)=O	REAL250004714619	0	32	0.0	-16.19	268.93	2.51	-13.68
O=C1CCCS(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004714620	0	26	0.0	-16.55	245.45	1.72	-14.83
O=C1CCCS(=O)(=O)N1CC1=NN2CCCC2=C1	REAL250004714621	0	33	0.0	-22.08	274.22	2.05	-20.03
O=C1CCCS(=O)(=O)N1CCC1=C(F)C=CC=C1F	REAL250004714622	0	32	0.0	-18.28	279.86	4.37	-13.91
O=C1CCCS(=O)(=O)N1CC1=NN2CCCCC2=C1	REAL250004714623	0	36	0.0	-20.36	292.26	2.87	-17.49
CN1C=C(C(=O)CN2C(=O)CCCS2(=O)=O)N=N1	REAL250004714624	0	30	0.0	-21.77	269.78	-0.03	-21.80
COC(CN1C(=O)CCCS1(=O)=O)C1CCOC1	REAL250004714625	0	37	0.0	-15.79	288.80	1.20	-14.59
CCC(CC(F)F)CN1C(=O)CCCS1(=O)=O	REAL250004714626	0	34	0.0	-13.89	260.60	3.62	-10.27
N#CC1=CC=C(CCN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714627	0	33	0.0	-16.53	290.04	4.72	-11.81
CC(C)(C)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714628	0	41	0.0	-14.09	320.55	5.86	-8.23
CC(C)(C)N1C=C(CN2C(=O)CCCS2(=O)=O)N=N1	REAL250004714629	0	37	0.0	-21.28	304.48	1.96	-19.32
O=C1CCCS(=O)(=O)N1CC1=NC2=CC=CC=C2N=C1	REAL250004714630	0	33	0.0	-19.92	281.90	1.86	-18.06
O=C1CCCS(=O)(=O)N1CCC1CCCCO1	REAL250004714631	0	36	0.0	-15.64	283.86	2.44	-13.20
CC(C)(C)SCCN1C(=O)CCCS1(=O)=O	REAL250004714632	0	35	0.0	-15.11	288.89	3.74	-11.37
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(Cl)=N1	REAL250004714633	0	31	0.0	-16.48	267.60	2.82	-13.66
O=C1CCCS(=O)(=O)N1CC=C(Cl)Cl	REAL250004714634	0	23	0.0	-13.47	231.95	2.20	-11.27
CN1CCC(CN2C(=O)CCCS2(=O)=O)C1=O	REAL250004714635	0	33	0.0	-21.17	265.45	1.13	-20.04
COC1=CC=C(C(C)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714636	0	39	0.0	-15.40	308.46	3.93	-11.47
O=C1CCCS(=O)(=O)N1CCOCC1=CC=CC=C1	REAL250004714637	0	36	0.0	-16.34	299.85	4.87	-11.47
CC1=CC(CN2C(=O)CCCS2(=O)=O)=NC(C)=N1	REAL250004714638	0	33	0.0	-17.75	279.14	2.09	-15.66
CC1CCCCC1CN1C(=O)CCCS1(=O)=O	REAL250004714639	0	38	0.0	-13.05	274.44	3.97	-9.08
CC(C)N1C=CN=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714640	0	37	0.0	-20.27	310.61	3.55	-16.72
CC(C)CC(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004714641	0	34	0.0	-17.70	276.50	3.09	-14.61
CCOC(=O)C=CCN1C(=O)CCCS1(=O)=O	REAL250004714642	0	32	0.0	-18.10	279.21	2.84	-15.26
O=C1CCCS(=O)(=O)N1CC1=CC=C(C2CC2)C=C1	REAL250004714643	0	36	0.0	-13.46	290.87	5.70	-7.76
CS(=O)(=O)N1CC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714644	0	34	0.0	-21.30	292.24	-1.46	-22.76
O=C1CCCS(=O)(=O)N1CCC1SCCS1	REAL250004714645	0	31	0.0	-16.50	274.68	3.62	-12.88
CCCC(C)CCCN1C(=O)CCCS1(=O)=O	REAL250004714646	0	40	0.0	-13.83	309.62	4.79	-9.04
O=C1CCCS(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004714647	0	32	0.0	-18.02	274.13	3.20	-14.82
O=C1CCCS(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004714648	0	28	0.0	-16.41	249.66	2.34	-14.07
CN1N=C(CN2C(=O)CCCS2(=O)=O)C=C1Cl	REAL250004714649	0	29	0.0	-17.26	266.71	1.60	-15.66
O=C1CCCS(=O)(=O)N1CCC1CCC2=CC=CC=C21	REAL250004714650	0	39	0.0	-15.68	311.44	6.06	-9.62
CCOC(CN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714651	0	36	0.0	-13.49	284.43	3.94	-9.55
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C(Cl)=C1	REAL250004714652	0	29	0.0	-13.86	266.98	4.09	-9.77
CC1=NOC(CN2C(=O)CCCS2(=O)=O)=C1[N+](=O)[O-]	REAL250004714653	0	30	0.0	-17.20	267.28	3.33	-13.87
COC1=CC=CC=C1OCCN1C(=O)CCCS1(=O)=O	REAL250004714654	0	37	0.0	-17.33	302.91	3.93	-13.40
CC1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714655	0	27	0.0	-19.24	249.46	0.34	-18.90
O=C1CCCS(=O)(=O)N1CC#CC1=CC=CC=C1Cl	REAL250004714656	0	31	0.0	-19.39	292.06	5.45	-13.94
O=C1CCCS(=O)(=O)N1CC#CC1=CC=C(Cl)C=C1	REAL250004714657	0	31	0.0	-17.57	292.88	5.55	-12.02
O=C1CCCS(=O)(=O)N1CC#CC1=CC=CC(Cl)=C1	REAL250004714658	0	31	0.0	-17.14	293.39	5.51	-11.63
O=C(CN1C(=O)CCCS1(=O)=O)C1=COC=C1	REAL250004714659	0	28	0.0	-20.92	252.88	1.60	-19.32
O=C1CCCS(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004714660	0	28	0.0	-16.41	249.66	2.34	-14.07
CC(C)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714661	0	38	0.0	-14.30	304.56	5.45	-8.85
CC1(C)CCCCC1CN1C(=O)CCCS1(=O)=O	REAL250004714662	0	41	0.0	-12.81	290.59	4.30	-8.51
O=C1CCCS(=O)(=O)N1CC1=CN=C2C=CC(F)=CN12	REAL250004714663	0	32	0.0	-16.90	276.13	4.07	-12.83
O=C1CCCS(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004714664	0	32	0.0	-18.61	276.47	0.46	-18.15
CCC1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714665	0	30	0.0	-18.90	270.87	1.10	-17.80
O=C1CCCS(=O)(=O)N1CN1N=NC2=CC=CC=C21	REAL250004714666	0	31	0.0	-20.60	269.44	1.97	-18.63
CC(C)(C)CNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714667	0	38	0.0	-20.81	305.41	1.34	-19.47
COC(=O)CCCCN1C(=O)CCCS1(=O)=O	REAL250004714668	0	34	0.0	-17.53	286.28	2.90	-14.63
O=C1CCCS(=O)(=O)N1CC1=NOC(C2CCC2)=N1	REAL250004714669	0	34	0.0	-19.76	288.23	1.10	-18.66
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)N=N1	REAL250004714670	0	27	0.0	-18.82	252.54	1.07	-17.75
CC1(C)C(C(=O)CN2C(=O)CCCS2(=O)=O)C1(C)C	REAL250004714671	0	40	0.0	-15.52	312.42	4.44	-11.08
O=C1CCCS(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004714672	0	28	0.0	-15.67	246.01	1.70	-13.97
COC(=O)C1=CN=C(CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714673	0	33	0.0	-17.85	291.25	0.42	-17.43
O=C1CCCS(=O)(=O)N1CC1=NN=C(C2CC2)S1	REAL250004714674	0	31	0.0	-19.17	280.63	1.96	-17.21
CC(C)C1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714675	0	33	0.0	-18.61	291.67	1.69	-16.92
O=C1CCCS(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004714676	0	32	0.0	-14.24	260.26	3.27	-10.97
O=C1CCCS(=O)(=O)N1CCOC1CCOCC1	REAL250004714677	0	37	0.0	-16.07	293.04	2.09	-13.98
O=C1CCCS(=O)(=O)N1COC1CCCCC1	REAL250004714678	0	36	0.0	-14.72	278.92	1.99	-12.73
CC(C)C1=NSC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714679	0	33	0.0	-16.77	292.05	1.99	-14.78
O=C1CCCS(=O)(=O)N1COC1CCOCC1	REAL250004714680	0	34	0.0	-16.08	270.59	-0.42	-16.50
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCCCC1	REAL250004714681	0	40	0.0	-18.54	305.93	4.36	-14.18
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=C1Cl	REAL250004714682	0	31	0.0	-17.84	276.27	2.71	-15.13
CC1=CC(C)=C(CN2C(=O)CCCS2(=O)=O)C(C)=N1	REAL250004714683	0	37	0.0	-15.17	280.17	3.48	-11.69
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CC=C1F	REAL250004714684	0	31	0.0	-22.16	274.13	3.55	-18.61
CC1(C)COC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714685	0	36	0.0	-15.54	282.25	3.19	-12.35
O=C1CCCS(=O)(=O)N1CC1=NC(CC2CC2)=NO1	REAL250004714686	0	34	0.0	-18.64	293.19	1.33	-17.31
CC1=NC=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714687	0	30	0.0	-17.50	247.53	0.57	-16.93
O=C1CCCS(=O)(=O)N1CC1=CC(Cl)=CC=N1	REAL250004714688	0	28	0.0	-15.70	257.41	2.21	-13.49
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1F	REAL250004714689	0	32	0.0	-14.79	271.11	4.23	-10.56
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1C#N	REAL250004714690	0	33	0.0	-15.58	284.39	4.43	-11.15
O=C1CCCS(=O)(=O)N1CC1=NC(C2CCC2)=NO1	REAL250004714691	0	34	0.0	-18.98	288.07	1.09	-17.89
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=C1CCOC2	REAL250004714692	0	37	0.0	-17.49	292.12	3.80	-13.69
CC1=NN(CCN2C(=O)CCCS2(=O)=O)C(=O)O1	REAL250004714693	0	31	0.0	-22.89	273.12	-1.15	-24.04
O=C1CCCS(=O)(=O)N1CC1=CC2=NC=CN=C2C=C1	REAL250004714694	0	33	0.0	-19.47	280.23	1.97	-17.50
CC1(C)COC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714695	0	36	0.0	-15.54	282.25	3.19	-12.35
CC(C(=O)C(C)(C)C)N1C(=O)CCCS1(=O)=O	REAL250004714696	0	36	0.0	-18.00	277.07	3.96	-14.04
CC1(C)CCC(CN2C(=O)CCCS2(=O)=O)OC1	REAL250004714697	0	39	0.0	-14.26	295.16	3.86	-10.40
CC(C)(C)SCCCN1C(=O)CCCS1(=O)=O	REAL250004714698	0	38	0.0	-15.58	310.39	4.53	-11.05
CCC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714699	0	35	0.0	-13.51	284.51	5.04	-8.47
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004714700	0	34	0.0	-17.44	288.61	4.72	-12.72
O=C1CCCS(=O)(=O)N1CC1=NN=C2C(=O)NC=CN12	REAL250004714701	0	31	0.0	-28.90	273.17	0.88	-28.02
O=C(OCN1C(=O)CCCS1(=O)=O)N1CCCC1	REAL250004714702	0	34	0.0	-22.25	285.87	0.75	-21.50
CC1=NSC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714703	0	28	0.0	-15.99	253.28	1.94	-14.05
CC1(C)CC(CN2C(=O)CCCS2(=O)=O)C(C)(C)O1	REAL250004714704	0	42	0.0	-14.28	306.50	2.86	-11.42
O=C1CCCS(=O)(=O)N1CC1CCC2(CCC2)O1	REAL250004714705	0	37	0.0	-14.85	289.36	3.97	-10.88
O=C1CCCS(=O)(=O)N1CCCOC(F)(F)F	REAL250004714706	0	29	0.0	-14.68	261.34	0.95	-13.73
CS(=O)(=O)CCCCN1C(=O)CCCS1(=O)=O	REAL250004714707	0	34	0.0	-24.17	294.46	-0.35	-24.52
O=C1OCCN1CCN1C(=O)CCCS1(=O)=O	REAL250004714708	0	31	0.0	-24.91	264.06	0.70	-24.21
CC1(C)CCCC(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714709	0	39	0.0	-14.44	294.26	3.85	-10.59
O=C(CN1C(=O)CCCS1(=O)=O)NCC(F)(F)F	REAL250004714710	0	29	0.0	-19.46	267.34	-0.42	-19.88
CC(C)C(=O)N(C)CN1C(=O)CCCS1(=O)=O	REAL250004714711	0	35	0.0	-18.91	272.44	3.10	-15.81
CC(C)COC(=O)N(C)CN1C(=O)CCCS1(=O)=O	REAL250004714712	0	39	0.0	-17.74	312.63	3.58	-14.16
COCCOC(=O)N(C)CN1C(=O)CCCS1(=O)=O	REAL250004714713	0	37	0.0	-19.43	304.65	1.32	-18.11
COC1=NSC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714714	0	29	0.0	-15.24	257.17	0.67	-14.57
O=C1CCCS(=O)(=O)N1CCC1CCCC1(F)F	REAL250004714715	0	35	0.0	-16.48	281.97	3.94	-12.54
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714716	0	27	0.0	-17.13	248.61	2.21	-14.92
O=C1CCCS(=O)(=O)N1CC1=C(Cl)N=CS1	REAL250004714717	0	25	0.0	-15.19	240.68	1.14	-14.05
O=C1CCCS(=O)(=O)N1CC1=CC(C(F)(F)F)=CO1	REAL250004714718	0	29	0.0	-15.94	268.26	2.74	-13.20
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=NC=CC=C12	REAL250004714719	0	34	0.0	-19.70	280.51	4.10	-15.60
O=C1CCCS(=O)(=O)N1CCC(O)C1=CC=CC=C1	REAL250004714720	0	36	0.0	-15.99	297.85	1.99	-14.00
O=C1CCCS(=O)(=O)N1CC1=NC2=C(CCCC2)O1	REAL250004714721	0	35	0.0	-20.95	287.38	0.95	-20.00
O=C1CCCS(=O)(=O)N1CC1=NC=CN1CC(F)F	REAL250004714722	0	32	0.0	-18.63	277.18	3.11	-15.52
O=C1CCCS(=O)(=O)N1CC1CC2CCCC2O1	REAL250004714723	0	37	0.0	-15.37	281.68	3.72	-11.65
O=C1CCCS(=O)(=O)N1CC1CC2(CCC2)CO1	REAL250004714724	0	37	0.0	-14.54	288.33	3.81	-10.73
O=C1CCCS(=O)(=O)N1CC1CC2C(C1)C2(F)F	REAL250004714725	0	33	0.0	-14.35	268.38	4.23	-10.12
CN(C)C(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004714726	0	30	0.0	-21.68	259.39	-0.50	-22.18
CCN(CC)C(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004714727	0	36	0.0	-19.94	296.12	2.46	-17.48
CC(F)(F)CCCN1C(=O)CCCS1(=O)=O	REAL250004714728	0	31	0.0	-17.37	263.44	2.99	-14.38
O=C1CCCS(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004714729	0	37	0.0	-14.17	293.71	4.36	-9.81
CC1=CC(C#N)=CC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714730	0	36	0.0	-13.35	285.71	5.04	-8.31
N#CC1=CC(Cl)=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714731	0	30	0.0	-14.40	282.01	4.44	-9.96
O=C1CCCS(=O)(=O)N1CC1CC12CCOC2	REAL250004714732	0	34	0.0	-14.90	275.21	1.92	-12.98
O=C1CCCS(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004714733	0	36	0.0	-13.97	294.41	5.12	-8.85
O=C1CCCS(=O)(=O)N1CC1CCC2(CCC2)CO1	REAL250004714734	0	40	0.0	-14.84	305.54	4.61	-10.23
O=C1CCCS(=O)(=O)N1CCSC(F)(F)F	REAL250004714735	0	26	0.0	-13.94	252.29	2.34	-11.60
CC1=NC=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714736	0	28	0.0	-15.64	253.10	1.48	-14.16
CC(C)CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714737	0	41	0.0	-15.72	317.86	6.39	-9.33
O=C1CCCS(=O)(=O)N1CC1=CC=CN=C1[N+](=O)[O-]	REAL250004714738	0	30	0.0	-23.01	260.27	3.61	-19.40
CC1=CC=C(F)C(CN2C(=O)CCCS2(=O)=O)=C1F	REAL250004714739	0	32	0.0	-16.45	266.73	4.44	-12.01
CCSC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714740	0	36	0.0	-17.73	301.56	5.62	-12.11
O=C1CCCS(=O)(=O)N1CCC1=CC=NS1	REAL250004714741	0	28	0.0	-16.20	254.10	2.13	-14.07
N#CC1CCC(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714742	0	36	0.0	-20.12	280.51	3.69	-16.43
CC(F)(F)CCCN1C(=O)CCCS1(=O)=O	REAL250004714743	0	31	0.0	-17.37	263.44	2.99	-14.38
CC(=O)NCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714744	0	38	0.0	-20.52	312.83	1.22	-19.30
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=NS1	REAL250004714745	0	27	0.0	-17.49	256.17	1.28	-16.21
COC(=O)C1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714746	0	31	0.0	-18.45	279.10	1.68	-16.77
O=C(CN1C(=O)CCCS1(=O)=O)C1(Cl)CC1	REAL250004714747	0	28	0.0	-17.23	258.29	2.63	-14.60
CN1C=CN=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714748	0	31	0.0	-20.63	269.93	2.08	-18.55
COC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1C	REAL250004714749	0	36	0.0	-17.45	288.29	3.77	-13.68
COCC(CN1C(=O)CCCS1(=O)=O)C(C)C	REAL250004714750	0	38	0.0	-13.48	281.27	2.30	-11.18
CC1=CC(CN2C(=O)CCCS2(=O)=O)=C(C)N=N1	REAL250004714751	0	33	0.0	-20.14	272.86	2.11	-18.03
CCOCCOCCN1C(=O)CCCS1(=O)=O	REAL250004714752	0	36	0.0	-16.57	294.88	1.96	-14.61
COC(=O)C1=CN=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714753	0	34	0.0	-17.45	294.38	2.39	-15.06
CCC1=NC=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714754	0	31	0.0	-18.20	265.57	-0.14	-18.34
O=C1CCCS(=O)(=O)N1CC1CCC2(COC2)O1	REAL250004714755	0	35	0.0	-17.46	280.26	1.46	-16.00
O=C1CCCS(=O)(=O)N1CC1CC2COCC2O1	REAL250004714756	0	35	0.0	-17.44	275.26	1.55	-15.89
O=C1CCCS(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004714757	0	37	0.0	-14.17	293.71	4.36	-9.81
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=NC=C2C=C1	REAL250004714758	0	34	0.0	-16.37	285.25	4.02	-12.35
CC1=CC(C)=NC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714759	0	34	0.0	-17.64	283.73	2.98	-14.66
N#CC1(CCCCN2C(=O)CCCS2(=O)=O)CCC1	REAL250004714760	0	39	0.0	-18.79	318.14	4.91	-13.88
N#CC1=CC(F)=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714761	0	30	0.0	-14.67	271.69	3.99	-10.68
CC1=CC(Cl)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714762	0	32	0.0	-15.55	276.99	4.90	-10.65
CC(C)C1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714763	0	38	0.0	-15.99	298.58	5.62	-10.37
O=C1CCCS(=O)(=O)N1CCOC1CCOC1	REAL250004714764	0	34	0.0	-15.02	274.76	1.23	-13.79
CC(C)(C)C1=NC(CN2C(=O)CCCS2(=O)=O)=CO1	REAL250004714765	0	37	0.0	-17.84	306.77	0.79	-17.05
CCC1=C(CN2C(=O)CCCS2(=O)=O)C(C)=NO1	REAL250004714766	0	34	0.0	-14.51	272.49	3.29	-11.22
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CN=C2C=C1	REAL250004714767	0	34	0.0	-17.41	285.36	3.91	-13.50
CC(C)(C)C1=COC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714768	0	37	0.0	-19.48	305.90	0.94	-18.54
O=C1CC2(CCC2)C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714769	0	36	0.0	-19.14	284.76	4.05	-15.09
O=C1CCCS(=O)(=O)N1CC1=NOC2=C1COCC2	REAL250004714770	0	33	0.0	-19.35	270.82	1.20	-18.15
O=C1CCCS(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004714771	0	39	0.0	-13.15	295.48	4.94	-8.21
CN1N=NC(CN2C(=O)CCCS2(=O)=O)=C1C(F)F	REAL250004714772	0	31	0.0	-22.70	268.96	0.83	-21.87
O=C1CCCS(=O)(=O)N1CC1=CC=NN1C1CCCC1	REAL250004714773	0	39	0.0	-18.66	310.96	4.02	-14.64
O=C1CCCS(=O)(=O)N1CC1=CC=NN1CC(F)F	REAL250004714774	0	32	0.0	-19.45	280.89	2.24	-17.21
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCCO1	REAL250004714775	0	35	0.0	-22.26	285.97	2.81	-19.45
O=C1CCCS(=O)(=O)N1CC1COC2=CC=CC=C21	REAL250004714776	0	34	0.0	-16.13	275.85	3.49	-12.64
O=C1CCCS(=O)(=O)N1CCCOC1CCC1	REAL250004714777	0	36	0.0	-15.51	291.86	2.76	-12.75
O=C1CCCS(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004714778	0	32	0.0	-14.88	275.60	4.39	-10.49
O=C1CCCS(=O)(=O)N1CCCCCC1CC1	REAL250004714779	0	38	0.0	-13.98	305.39	5.21	-8.77
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1Cl	REAL250004714780	0	32	0.0	-13.45	279.83	4.64	-8.81
CC1=NC=C(CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714781	0	30	0.0	-15.87	256.18	1.49	-14.38
O=C1CCCS(=O)(=O)N1CCC1=CC=C2OCCC2=C1	REAL250004714782	0	37	0.0	-16.76	305.08	4.18	-12.58
CC1=CC(CN2C(=O)CCCS2(=O)=O)=C(C2CC2)N=N1	REAL250004714783	0	37	0.0	-20.03	303.86	3.72	-16.31
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1CF	REAL250004714784	0	32	0.0	-17.52	266.41	4.56	-12.96
CN1C(CN2C(=O)CCCS2(=O)=O)CCS1(=O)=O	REAL250004714785	0	34	0.0	-22.92	279.89	-1.41	-24.33
O=C1CCCS(=O)(=O)N1CC1CCCC2(CCC2)O1	REAL250004714786	0	40	0.0	-14.36	304.22	4.64	-9.72
O=C1CCCS(=O)(=O)N1CCC1CCCC1(F)F	REAL250004714787	0	35	0.0	-16.48	281.97	3.94	-12.54
C#CCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714788	0	36	0.0	-15.41	301.10	4.95	-10.46
CC1=CN(C)N=C1CN1C(=O)CCCS1(=O)=O	REAL250004714789	0	32	0.0	-19.39	262.69	1.85	-17.54
CC(C)C1=CN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714790	0	34	0.0	-19.66	288.04	0.56	-19.10
O=C1CCCS(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004714791	0	32	0.0	-17.57	274.88	3.30	-14.27
CCOC(=O)[C@@H]1C[C@H]1CN1C(=O)CCCS1(=O)=O	REAL250004714792	0	35	0.0	-18.66	297.82	3.72	-14.94
O=C1CCCS(=O)(=O)N1CCOC1CCSCC1	REAL250004714793	0	37	0.0	-15.23	301.49	4.17	-11.06
COC1=CC(C)=NC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714794	0	34	0.0	-18.67	291.37	0.05	-18.62
O=C1CCCS(=O)(=O)N1CC1CCC=CCC1	REAL250004714795	0	36	0.0	-13.37	270.09	4.07	-9.30
O=C1CCCS(=O)(=O)N1CC1CC(F)(F)CO1	REAL250004714796	0	30	0.0	-15.77	253.34	2.08	-13.69
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714797	0	35	0.0	-14.94	282.81	4.73	-10.21
CCN1N=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714798	0	32	0.0	-18.92	267.78	1.97	-16.95
CCOC(=O)C=CCN1C(=O)CCCS1(=O)=O	REAL250004714799	0	32	0.0	-18.10	279.21	2.84	-15.26
CC(C)C1=NOC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714800	0	34	0.0	-17.15	285.04	3.00	-14.15
CCOC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=N1	REAL250004714801	0	35	0.0	-16.16	293.64	1.16	-15.00
C[C@@H]1C[C@H](CN2C(=O)CCCS2(=O)=O)C[C@H](C)O1	REAL250004714802	0	39	0.0	-14.60	297.50	2.79	-11.81
O=C1CCCS(=O)(=O)N1CCCC1CCCCC1	REAL250004714803	0	41	0.0	-13.77	311.47	5.27	-8.50
O=C1CCCS(=O)(=O)N1CC1=NC2=C(F)C=CC=C2O1	REAL250004714804	0	31	0.0	-24.09	277.01	0.66	-23.43
O=C1CCCS(=O)(=O)N1CC1=CC=C2COCCC2=C1	REAL250004714805	0	37	0.0	-15.55	298.21	3.61	-11.94
O=C1CCCS(=O)(=O)N1CCOCC(F)F	REAL250004714806	0	29	0.0	-18.48	252.96	2.13	-16.35
O=C1CCCS(=O)(=O)N1CC1OCC2CCOC21	REAL250004714807	0	35	0.0	-17.34	273.00	1.36	-15.98
O=C(CN1C(=O)CCCS1(=O)=O)C1=CSC=C1	REAL250004714808	0	28	0.0	-18.61	260.96	2.49	-16.12
O=C1CCCS(=O)(=O)N1C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004714809	0	36	0.0	-15.48	297.72	5.66	-9.82
CC(C)(CCN1C(=O)CCCS1(=O)=O)C(F)(F)F	REAL250004714810	0	34	0.0	-14.76	279.50	3.23	-11.53
O=C1CCCS(=O)(=O)N1CC1=C(C2CCC2)OC=N1	REAL250004714811	0	35	0.0	-17.64	280.69	0.91	-16.73
CC(C)CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714812	0	41	0.0	-15.72	317.86	6.39	-9.33
CCC1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714813	0	31	0.0	-17.77	265.37	2.43	-15.34
CC1=CC=C([N+](=O)[O-])C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714814	0	34	0.0	-20.04	288.43	5.08	-14.96
CC1=NC(CN2C(=O)CCCS2(=O)=O)=CC(=O)N1	REAL250004714815	0	31	0.0	-21.48	267.32	0.50	-20.98
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=C1	REAL250004714816	0	29	0.0	-16.63	261.48	2.10	-14.53
O=C1CCCS(=O)(=O)N1CC#CC1=CC=CS1	REAL250004714817	0	28	0.0	-17.97	266.72	4.08	-13.89
COC(=O)N(C)CN1C(=O)CCCS1(=O)=O	REAL250004714818	0	30	0.0	-18.21	249.16	1.20	-17.01
O=C1CCCS(=O)(=O)N1CC1=CC=CN2C=CN=C12	REAL250004714819	0	32	0.0	-21.08	268.24	4.43	-16.65
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=NC=NN21	REAL250004714820	0	31	0.0	-21.08	263.67	4.20	-16.88
O=C1CCCS(=O)(=O)N1COCC1CCCO1	REAL250004714821	0	34	0.0	-17.30	276.11	-0.28	-17.58
O=C1CCCS(=O)(=O)N1CC1CCC(F)CC1	REAL250004714822	0	35	0.0	-15.10	268.85	3.70	-11.40
O=C1CCCS(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004714823	0	28	0.0	-17.62	257.46	2.13	-15.49
O=C1CCCS(=O)(=O)N1CC1CC2COCCC2O1	REAL250004714824	0	38	0.0	-16.69	294.57	2.18	-14.51
O=C1CCCS(=O)(=O)N1C[C@@H]1C[C@H]2COC[C@H]2O1	REAL250004714825	0	35	0.0	-16.68	274.14	1.35	-15.33
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004714826	0	28	0.0	-18.91	247.01	1.65	-17.26
CC1=CC(Cl)=NC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714827	0	31	0.0	-17.45	279.00	2.80	-14.65
CC(CN1C(=O)CCCS1(=O)=O)CC(F)(F)F	REAL250004714828	0	31	0.0	-14.57	256.59	2.78	-11.79
CC(C)(CCN1C(=O)CCCS1(=O)=O)C(F)(F)F	REAL250004714829	0	34	0.0	-14.76	279.50	3.23	-11.53
CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1[N+](=O)[O-]	REAL250004714830	0	34	0.0	-21.03	291.29	5.38	-15.65
O=C1CCCS(=O)(=O)N1CCSC1CCCCC1	REAL250004714831	0	39	0.0	-14.92	313.99	5.18	-9.74
CC1(C)CC(CN2C(=O)CCCS2(=O)=O)CCO1	REAL250004714832	0	39	0.0	-14.11	289.58	2.43	-11.68
CC1CC(C)CC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714833	0	41	0.0	-12.79	298.55	4.67	-8.12
O=C1CCCS(=O)(=O)N1CC#CC1CCCCC1	REAL250004714834	0	37	0.0	-16.18	300.57	5.27	-10.91
CC(=O)OCC#CCN1C(=O)CCCS1(=O)=O	REAL250004714835	0	30	0.0	-19.97	273.72	2.95	-17.02
CC1=CC=CC=C1CCN1C(=O)CCCS1(=O)=O	REAL250004714836	0	35	0.0	-14.74	282.59	4.78	-9.96
O=C1CCCS(=O)(=O)N1CC1CCCC1C(F)(F)F	REAL250004714837	0	35	0.0	-11.93	281.86	3.98	-7.95
O=C1CCCS(=O)(=O)N1CC1CCC(F)(F)CO1	REAL250004714838	0	33	0.0	-16.20	271.79	3.04	-13.16
COC(CN1C(=O)CCCS1(=O)=O)C1CCCOC1	REAL250004714839	0	40	0.0	-14.87	304.43	2.09	-12.78
O=C1CCCS(=O)(=O)N1CC1=CC2=NC=NN2C=C1	REAL250004714840	0	31	0.0	-18.51	265.72	4.00	-14.51
O=C1CCCS(=O)(=O)N1CCSC1CCOC1	REAL250004714841	0	34	0.0	-15.81	288.66	2.02	-13.79
O=C1CCCS(=O)(=O)N1CCSC1CCOCC1	REAL250004714842	0	37	0.0	-15.76	305.15	2.77	-12.99
CC1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714843	0	28	0.0	-16.94	253.16	1.26	-15.68
O=C1CCCS(=O)(=O)N1CC1=CC2=NC=CC=C2C=C1	REAL250004714844	0	34	0.0	-19.57	285.22	3.91	-15.66
CC(C)(C)C1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714845	0	37	0.0	-17.69	304.63	3.57	-14.12
COC(=O)C1=C(CN2C(=O)CCCS2(=O)=O)OC=C1	REAL250004714846	0	32	0.0	-20.24	278.08	2.51	-17.73
O=C1CCCS(=O)(=O)N1CC1=CN2C=CC=C(F)C2=N1	REAL250004714847	0	32	0.0	-25.41	280.85	4.09	-21.32
CC(=O)CCOCCN1C(=O)CCCS1(=O)=O	REAL250004714848	0	34	0.0	-17.27	283.98	2.50	-14.77
CN(C)C1=NC=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714849	0	33	0.0	-16.99	287.43	2.50	-14.49
O=C(OCN1C(=O)CCCS1(=O)=O)N1CCOCC1	REAL250004714850	0	35	0.0	-21.26	291.78	-0.85	-22.11
O=C1CCCS(=O)(=O)N1CC1=NN(CCF)C=C1	REAL250004714851	0	32	0.0	-18.98	278.69	2.25	-16.73
CCC1=NC(CN2C(=O)CCCS2(=O)=O)=CC(=O)N1	REAL250004714852	0	34	0.0	-20.49	283.85	1.60	-18.89
O=C1CCCS(=O)(=O)N1CCC1=CC=CC=C1CO	REAL250004714853	0	36	0.0	-16.21	294.17	1.62	-14.59
N#CC1=C(CN2C(=O)CCCS2(=O)=O)C=CS1	REAL250004714854	0	27	0.0	-15.94	246.21	3.05	-12.89
CCC1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714855	0	31	0.0	-17.77	265.37	2.43	-15.34
O=C1CCCS(=O)(=O)N1CC1CCCCNC1=O	REAL250004714856	0	36	0.0	-19.13	265.91	0.11	-19.02
COC1=CC(C)=C(CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714857	0	35	0.0	-18.74	287.81	1.02	-17.72
O=C1CCCS(=O)(=O)N1CCCOCC1=CC=CC=C1	REAL250004714858	0	39	0.0	-17.45	324.76	4.39	-13.06
O=C1CCCS(=O)(=O)N1CC1=CC2=NSN=C2C=C1	REAL250004714859	0	30	0.0	-16.54	268.36	1.86	-14.68
CCCC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714860	0	37	0.0	-17.18	304.41	3.89	-13.29
CC1(C)CCOC1CN1C(=O)CCCS1(=O)=O	REAL250004714861	0	36	0.0	-15.39	274.55	2.81	-12.58
O=C1CCCS(=O)(=O)N1CC1CCC2(CCOC2)O1	REAL250004714862	0	38	0.0	-16.73	295.81	1.88	-14.85
O=C1CCCS(=O)(=O)N1CC1CC2(CCCC2)CO1	REAL250004714863	0	40	0.0	-15.02	302.49	4.23	-10.79
N#CC1(OCCN2C(=O)CCCS2(=O)=O)CCOC1	REAL250004714864	0	35	0.0	-15.69	290.59	1.27	-14.42
CC(CC(F)F)CN1C(=O)CCCS1(=O)=O	REAL250004714865	0	31	0.0	-14.92	252.88	2.67	-12.25
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(F)=C1	REAL250004714866	0	32	0.0	-15.82	268.49	4.26	-11.56
O=C1CCCS(=O)(=O)N1CC1CCCC(C2CC2)O1	REAL250004714867	0	40	0.0	-13.22	294.55	4.38	-8.84
O=C1CCCS(=O)(=O)N1CC1CCCC(F)C1	REAL250004714868	0	35	0.0	-14.60	268.70	3.69	-10.91
CC1(C)OCC(CCN2C(=O)CCCS2(=O)=O)O1	REAL250004714869	0	37	0.0	-16.03	299.61	1.69	-14.34
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=NC=CN21	REAL250004714870	0	32	0.0	-18.06	263.65	3.90	-14.16
O=C1CCCS(=O)(=O)N1CC1=CSC2=CN=CN12	REAL250004714871	0	29	0.0	-16.07	258.27	3.57	-12.50
O=C1CCCS(=O)(=O)N1CC1(CC2=CC=CC=C2)CC1	REAL250004714872	0	39	0.0	-14.21	302.98	6.39	-7.82
N#CC1(OCCN2C(=O)CCCS2(=O)=O)CCC1	REAL250004714873	0	34	0.0	-15.41	284.18	3.22	-12.19
O=C1CCCS(=O)(=O)N1CCC1=CC=C(Cl)N=C1	REAL250004714874	0	31	0.0	-16.17	280.90	2.96	-13.21
O=C1CCCS(=O)(=O)N1CC1=CC=C2CCOCC2=C1	REAL250004714875	0	37	0.0	-15.51	298.18	3.61	-11.90
O=C1CCCS(=O)(=O)N1CC1=NC=CC=C1F	REAL250004714876	0	28	0.0	-18.33	245.02	1.96	-16.37
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)S1	REAL250004714877	0	31	0.0	-18.23	282.27	3.40	-14.83
CC1=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714878	0	30	0.0	-19.23	269.18	1.76	-17.47
CC1=C(C(=O)CN2C(=O)CCCS2(=O)=O)SN=N1	REAL250004714879	0	29	0.0	-17.53	269.18	0.84	-16.69
CC1=C(C(=O)CN2C(=O)CCCS2(=O)=O)OC=N1	REAL250004714880	0	30	0.0	-19.81	264.76	-1.00	-20.81
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=C(Cl)O1	REAL250004714881	0	28	0.0	-16.61	269.25	2.28	-14.33
CC1=CSC(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714882	0	31	0.0	-18.17	282.07	3.26	-14.91
CC1=NOC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714883	0	30	0.0	-20.77	266.82	1.70	-19.07
O=C1CCC(CN2C(=O)CCCS2(=O)=O)CN1	REAL250004714884	0	33	0.0	-17.60	260.96	-0.38	-17.98
O=C1CCCC(CCN2C(=O)CCCS2(=O)=O)O1	REAL250004714885	0	35	0.0	-20.33	286.45	3.33	-17.00
CCCN1C=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714886	0	35	0.0	-19.64	293.59	2.87	-16.77
N#CC(OCCN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714887	0	34	0.0	-17.21	291.32	3.79	-13.42
O=C1CCCS(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004714888	0	36	0.0	-13.72	290.80	5.70	-8.02
O=C1CCCS(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004714889	0	36	0.0	-13.72	290.80	5.70	-8.02
CC(C)(C)C1=NC=C(CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714890	0	39	0.0	-15.57	316.33	3.46	-12.11
O=C1CCCS(=O)(=O)N1CC1=CN=C(C2CC2)N=C1	REAL250004714891	0	34	0.0	-16.08	286.78	3.16	-12.92
CC1=C(C(=O)CN2C(=O)CCCS2(=O)=O)SC=C1	REAL250004714892	0	31	0.0	-17.94	277.35	3.28	-14.66
COCC1=NOC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714893	0	32	0.0	-19.02	276.87	0.74	-18.28
O=C1CCCS(=O)(=O)N1CCC1=CC=CC(Cl)=C1	REAL250004714894	0	32	0.0	-14.95	285.92	4.84	-10.11
O=C1CCCS(=O)(=O)N1CC1=C(C(F)F)OC=N1	REAL250004714895	0	28	0.0	-19.51	248.15	-0.53	-20.04
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CN=C1	REAL250004714896	0	30	0.0	-18.71	264.57	1.72	-16.99
O=C(CN1C(=O)CCCS1(=O)=O)C1=CSN=C1	REAL250004714897	0	27	0.0	-18.85	255.51	1.21	-17.64
CC1=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=NN1C	REAL250004714898	0	34	0.0	-22.18	294.45	1.96	-20.22
O=C1CCCS(=O)(=O)N1CC1CCCCCO1	REAL250004714899	0	36	0.0	-14.75	272.85	3.70	-11.05
C=C(Cl)CCCN1C(=O)CCCS1(=O)=O	REAL250004714900	0	29	0.0	-14.78	260.66	3.18	-11.60
O=C1CCCS(=O)(=O)N1CC1CCC(F)(F)CC1	REAL250004714901	0	35	0.0	-14.77	275.20	3.78	-10.99
COC1=CC=C(F)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714902	0	33	0.0	-16.81	274.38	3.03	-13.78
COCC1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714903	0	31	0.0	-22.06	274.25	-4.44	-26.50
CC1=NOC(C(C)C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714904	0	37	0.0	-14.22	290.95	3.83	-10.39
CCC(CN1C(=O)CCCS1(=O)=O)CC(F)(F)F	REAL250004714905	0	34	0.0	-13.47	265.68	3.24	-10.23
CC1=C(CN2C(=O)CCCS2(=O)=O)N(C)N=C1	REAL250004714906	0	32	0.0	-15.34	254.27	1.74	-13.60
C[C@@H]1[C@@H](CN2C(=O)CCCS2(=O)=O)C1(F)F	REAL250004714907	0	29	0.0	-16.30	252.20	2.88	-13.42
CC1(C)CC(CCN2C(=O)CCCS2(=O)=O)C(=O)N1	REAL250004714908	0	39	0.0	-20.36	305.90	0.86	-19.50
O=C1CCCS(=O)(=O)N1CCC1CC2CCC1C2	REAL250004714909	0	39	0.0	-13.80	294.29	4.84	-8.96
O=C1CCCS(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004714910	0	32	0.0	-21.74	274.29	1.54	-20.20
CC1=CC=C(F)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714911	0	32	0.0	-15.85	266.34	4.42	-11.43
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1Cl	REAL250004714912	0	32	0.0	-13.45	279.83	4.64	-8.81
CC1(C)CCCN1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714913	0	39	0.0	-19.22	307.69	2.73	-16.49
O=C1CCCS(=O)(=O)N1CC=CBr	REAL250004714914	0	23	0.0	-14.06	222.89	1.81	-12.25
CC1=CC(Cl)=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714915	0	32	0.0	-13.97	282.60	4.70	-9.27
CC(C)(C)O[C@H]1C[C@@H](CN2C(=O)CCCS2(=O)=O)C1	REAL250004714916	0	42	0.0	-14.70	323.36	3.68	-11.02
CC(C)(C)[Si](C)(C)OCN1C(=O)CCCS1(=O)=O	REAL250004714917	0	41	0.0	-16.80	327.72	4.05	-12.75
O=C1CCCS(=O)(=O)N1CC1=COC(C(F)(F)F)=N1	REAL250004714918	0	28	0.0	-16.74	264.41	-0.69	-17.43
O=C1CCCS(=O)(=O)N1CC1=COC(C(F)F)=N1	REAL250004714919	0	28	0.0	-18.69	257.92	-0.82	-19.51
O=C1CCCS(=O)(=O)N1CC1=CC=C2CCOCC2=C1	REAL250004714920	0	37	0.0	-15.51	298.18	3.61	-11.90
O=C1CCCS(=O)(=O)N1CC1=CC=C2COCCC2=C1	REAL250004714921	0	37	0.0	-15.55	298.21	3.61	-11.94
CN(C(=O)CN1C(=O)CCCS1(=O)=O)C1CCCC1	REAL250004714922	0	39	0.0	-22.03	305.77	2.96	-19.07
CCN1C=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714923	0	34	0.0	-20.19	296.09	2.24	-17.95
O=C1CCCS(=O)(=O)N1CC1CCC2C(C1)C2(F)F	REAL250004714924	0	36	0.0	-15.76	280.89	4.40	-11.36
O=C1CCCS(=O)(=O)N1CC1CC2(CC2(F)F)C1	REAL250004714925	0	33	0.0	-14.58	276.24	4.08	-10.50
O=C1CCCS(=O)(=O)N1CC=C1CCOCC1	REAL250004714926	0	34	0.0	-15.58	272.33	2.01	-13.57
CC1=NN(C)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714927	0	32	0.0	-16.76	262.50	1.73	-15.03
O=C1CCCS(=O)(=O)N1CC1(C2CCCCO2)CC1	REAL250004714928	0	40	0.0	-14.73	294.67	3.86	-10.87
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1F	REAL250004714929	0	32	0.0	-13.77	271.11	4.22	-9.55
O=C1CCCS(=O)(=O)N1CC1=C2SC=CC2=CC=C1	REAL250004714930	0	32	0.0	-13.81	271.91	4.94	-8.87
CC1=NN(C)C(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714931	0	34	0.0	-19.19	291.64	1.93	-17.26
O=C1CCCS(=O)(=O)N1CC1=C(C(F)(F)F)OC=N1	REAL250004714932	0	28	0.0	-17.71	252.59	-0.35	-18.06
O=C1CCCS(=O)(=O)N1CC1CC2=CC=CC=C2O1	REAL250004714933	0	34	0.0	-16.73	279.70	4.57	-12.16
O=C1CCCS(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004714934	0	36	0.0	-13.18	281.79	4.42	-8.76
O=C1CCCS(=O)(=O)N1CC1=CON=C1C1CCC1	REAL250004714935	0	35	0.0	-17.24	291.32	3.75	-13.49
CC(C)(C)CNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714936	0	38	0.0	-20.81	305.41	1.34	-19.47
COC1=CC=C(F)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714937	0	33	0.0	-14.76	272.93	3.91	-10.85
O=C(CN1C(=O)CCCS1(=O)=O)N1CCOCC1	REAL250004714938	0	34	0.0	-22.21	276.86	-0.20	-22.41
CC1=C(Cl)C=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714939	0	32	0.0	-15.50	274.19	4.80	-10.70
CC(F)(F)C1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714940	0	30	0.0	-19.03	273.52	0.01	-19.02
O=C1CCCS(=O)(=O)N1CCC1CCCCC1	REAL250004714941	0	38	0.0	-13.74	289.92	4.50	-9.24
O=C1CCCS(=O)(=O)N1CCC1CCOCC1	REAL250004714942	0	36	0.0	-15.14	281.15	2.11	-13.03
CC1=NC(Cl)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714943	0	31	0.0	-17.04	272.50	2.99	-14.05
O=C1CCCS(=O)(=O)N1CC1=CSC(Cl)=C1	REAL250004714944	0	26	0.0	-13.19	252.68	3.12	-10.07
COC1=CC=C(C)N=C1CN1C(=O)CCCS1(=O)=O	REAL250004714945	0	35	0.0	-18.58	289.23	2.52	-16.06
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CN=C1Cl	REAL250004714946	0	31	0.0	-15.41	275.07	2.76	-12.65
CC(=O)NC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714947	0	36	0.0	-21.84	295.88	2.91	-18.93
COC1(OC)CC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714948	0	37	0.0	-14.81	294.90	1.49	-13.32
O=C1CCCS(=O)(=O)N1CC1CC(C(F)(F)F)C1	REAL250004714949	0	32	0.0	-14.40	271.45	3.56	-10.84
CS(=O)(=O)CCC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714950	0	33	0.0	-25.81	295.57	-0.97	-26.78
C=CCC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714951	0	36	0.0	-16.03	292.59	5.64	-10.39
C=CCC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714952	0	36	0.0	-14.44	300.10	5.52	-8.92
CCN(CC)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714953	0	35	0.0	-19.05	287.09	2.06	-16.99
O=C1CCCS(=O)(=O)N1CCCC1CCCC1	REAL250004714954	0	38	0.0	-13.83	294.98	4.69	-9.14
O=C1CCCS(=O)(=O)N1CC1C=CCCCC1	REAL250004714955	0	36	0.0	-11.60	250.74	4.18	-7.42
CC1(C)CCCC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714956	0	41	0.0	-12.93	298.03	4.56	-8.37
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=NC=C1	REAL250004714957	0	30	0.0	-21.21	263.85	1.81	-19.40
O=C(CN1C(=O)CCCS1(=O)=O)C1=COC=N1	REAL250004714958	0	27	0.0	-20.24	247.61	-1.77	-22.01
CCC1=CSC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714959	0	31	0.0	-16.57	275.66	2.09	-14.48
CCC(C)C(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004714960	0	34	0.0	-17.93	277.05	3.13	-14.80
COC1=NC=C(CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714961	0	35	0.0	-15.81	291.73	0.95	-14.86
O=C1CCCS(=O)(=O)N1CCC1COCCO1	REAL250004714962	0	34	0.0	-16.35	274.71	0.57	-15.78
CC(C)C1=NC=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714963	0	34	0.0	-15.18	295.37	2.83	-12.35
COCC1=CC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714964	0	32	0.0	-19.55	278.44	0.73	-18.82
O=C1CCCS(=O)(=O)N1CC1=NOC2=C1CCCCC2	REAL250004714965	0	38	0.0	-17.70	295.68	4.15	-13.55
CC(C)(C)C1=NOC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714966	0	37	0.0	-17.10	295.41	3.30	-13.80
CCC1=CC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714967	0	31	0.0	-18.47	266.26	2.45	-16.02
CC(C)=C(Br)CN1C(=O)CCCS1(=O)=O	REAL250004714968	0	29	0.0	-12.98	247.43	3.17	-9.81
O=C1CCCS(=O)(=O)N1CC1CC(CO)CO1	REAL250004714969	0	34	0.0	-17.54	272.57	-0.89	-18.43
CCC1CCC(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714970	0	41	0.0	-12.94	296.13	4.69	-8.25
CCC1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714971	0	30	0.0	-21.06	262.07	-2.74	-23.80
CC1=C(CN2C(=O)CCCS2(=O)=O)N(C)N=C1	REAL250004714972	0	32	0.0	-15.34	254.27	1.74	-13.60
O=C1CCCS(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004714973	0	33	0.0	-14.51	271.88	4.05	-10.46
O=C(CN1C(=O)CCCS1(=O)=O)C1(C(F)(F)F)CC1	REAL250004714974	0	31	0.0	-17.70	274.68	2.84	-14.86
O=C1CCCS(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004714975	0	32	0.0	-18.02	274.13	3.20	-14.82
O=C1CCCS(=O)(=O)N1CC1CCC2(CC2(F)F)C1	REAL250004714976	0	36	0.0	-14.34	290.73	4.90	-9.44
CCOC(=O)OCCN1C(=O)CCCS1(=O)=O	REAL250004714977	0	32	0.0	-18.21	274.00	2.91	-15.30
O=C1CCCS(=O)(=O)N1CC1CCCCC12CCC2	REAL250004714978	0	42	0.0	-13.00	300.58	5.32	-7.68
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=NC=C1	REAL250004714979	0	30	0.0	-21.21	263.85	1.81	-19.40
O=C(CN1C(=O)CCCS1(=O)=O)C1=NOC=C1	REAL250004714980	0	27	0.0	-20.06	247.24	0.92	-19.14
CN(C)C1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714981	0	32	0.0	-22.67	277.12	-2.68	-25.35
CC(C)N1CC(C)(CN2C(=O)CCCS2(=O)=O)C1=O	REAL250004714982	0	39	0.0	-19.75	306.86	2.68	-17.07
CC1=CN(C)C(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714983	0	32	0.0	-19.30	266.48	2.61	-16.69
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004714984	0	28	0.0	-15.18	245.71	1.68	-13.50
CC1=NC(CN2C(=O)CCCS2(=O)=O)=C(C)S1	REAL250004714985	0	31	0.0	-16.42	269.20	2.16	-14.26
CC1CCC(CCN2C(=O)CCCS2(=O)=O)CC1	REAL250004714986	0	41	0.0	-13.67	310.73	5.10	-8.57
O=C1CCCS(=O)(=O)N1CCCCCC1OCCO1	REAL250004714987	0	40	0.0	-16.75	321.36	2.55	-14.20
CC(CCN1C(=O)CCCS1(=O)=O)C(F)F	REAL250004714988	0	31	0.0	-15.27	259.65	2.82	-12.45
COCC1=NC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714989	0	34	0.0	-19.22	291.14	0.45	-18.77
COCCOCCCN1C(=O)CCCS1(=O)=O	REAL250004714990	0	36	0.0	-18.36	298.48	0.60	-17.76
CC(C)C1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714991	0	33	0.0	-18.88	282.40	0.24	-18.64
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(C)=N1	REAL250004714992	0	35	0.0	-17.83	287.30	1.11	-16.72
O=C(CN1C(=O)CCCS1(=O)=O)CC(F)(F)F	REAL250004714993	0	27	0.0	-22.03	249.36	1.89	-20.14
CC1CCOC1CCN1C(=O)CCCS1(=O)=O	REAL250004714994	0	36	0.0	-15.88	280.27	2.03	-13.85
CC(C)CCOCCN1C(=O)CCCS1(=O)=O	REAL250004714995	0	38	0.0	-13.99	299.96	3.87	-10.12
CCCC(CCC)CN1C(=O)CCCS1(=O)=O	REAL250004714996	0	40	0.0	-12.78	301.67	4.63	-8.15
CCC(C)CC(C)CN1C(=O)CCCS1(=O)=O	REAL250004714997	0	40	0.0	-12.94	297.36	4.40	-8.54
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)O1	REAL250004714998	0	31	0.0	-19.09	274.11	2.48	-16.61
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCO1	REAL250004714999	0	32	0.0	-22.75	268.45	2.02	-20.73
CC(C)OC(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004715000	0	32	0.0	-19.44	270.78	2.29	-17.15
CN1C([N+](=O)[O-])=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004715001	0	31	0.0	-16.98	268.19	3.42	-13.56
N#CCC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004715002	0	32	0.0	-23.55	282.51	2.81	-20.74
CC(C)CSCN1C(=O)CCCS1(=O)=O	REAL250004715003	0	32	0.0	-14.27	269.26	3.20	-11.07
CC1=NC2=CC=CC(CN3C(=O)CCCS3(=O)=O)=C2O1	REAL250004715004	0	34	0.0	-19.36	285.15	2.32	-17.04
O=C1CCCS(=O)(=O)N1CC1=NOC(C2CCCC2)=C1	REAL250004715005	0	38	0.0	-18.22	310.32	4.35	-13.87
O=C1CCCS(=O)(=O)N1CCC=CBr	REAL250004715006	0	26	0.0	-13.68	243.61	2.57	-11.11
CC(C)(C)C1CC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004715007	0	41	0.0	-13.19	303.78	4.75	-8.44
CC1(C)CC(CCN2C(=O)CCCS2(=O)=O)CO1	REAL250004715008	0	39	0.0	-15.25	306.32	2.84	-12.41
O=C1CCCS(=O)(=O)N1CC1CC2(C1)CC(F)(F)C2	REAL250004715009	0	36	0.0	-15.01	296.52	4.68	-10.33
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004715010	0	32	0.0	-14.47	268.83	0.26	-14.21
COC1=CC=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004715011	0	32	0.0	-18.28	267.51	1.93	-16.35
CC1=CN=C(F)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004715012	0	31	0.0	-18.37	261.49	2.48	-15.89
CC1=CC(F)=NC=C1CN1C(=O)CCCS1(=O)=O	REAL250004715013	0	31	0.0	-18.91	261.97	2.50	-16.41
O=C1CCCS(=O)(=O)N1CC1CCC(CO)CO1	REAL250004715014	0	37	0.0	-16.42	285.71	0.04	-16.38
CC1(C)COCC(CN2C(=O)CCCS2(=O)=O)O1	REAL250004715015	0	37	0.0	-15.32	286.73	2.04	-13.28
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(F)=C1	REAL250004715016	0	33	0.0	-15.78	276.55	2.89	-12.89
CC1=NC(CN2C(=O)CCCS2(=O)=O)=C(C)O1	REAL250004715017	0	31	0.0	-18.63	262.29	-0.16	-18.79
CCC1=NSC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004715018	0	30	0.0	-16.85	271.65	1.45	-15.40
CC1=NSC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004715019	0	27	0.0	-17.01	250.16	0.84	-16.17
O=C1CCCS(=O)(=O)N1CC1(C2CCCO2)CC1	REAL250004715020	0	37	0.0	-13.86	280.37	3.19	-10.67
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004715021	0	34	0.0	-17.44	288.61	4.72	-12.72
CCCCC(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004715022	0	34	0.0	-18.21	281.25	3.39	-14.82
CCCCCSCCN1C(=O)CCCS1(=O)=O	REAL250004715023	0	38	0.0	-14.78	318.52	4.99	-9.79
O=C1CCCS(=O)(=O)N1CCC1CCCOC1	REAL250004715024	0	36	0.0	-15.04	281.05	2.10	-12.94
CC1CCC(CCN2C(=O)CCCS2(=O)=O)O1	REAL250004715025	0	36	0.0	-16.15	287.01	2.39	-13.76
CN1C=C(CCN2C(=O)CCCS2(=O)=O)N=N1	REAL250004715026	0	31	0.0	-23.46	265.98	0.80	-22.66
CC1(C)CC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004715027	0	33	0.0	-17.59	275.50	1.69	-15.90
CN1C=C([N+](=O)[O-])C(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004715028	0	31	0.0	-23.20	273.15	2.11	-21.09
O=C1CCCS(=O)(=O)N1CC1CCC(=C(F)F)CC1	REAL250004715029	0	36	0.0	-13.79	286.64	4.27	-9.52
COC1=NC(C)=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004715030	0	34	0.0	-20.50	289.50	-1.21	-21.71
C=C(Br)CCN1C(=O)CCCS1(=O)=O	REAL250004715031	0	26	0.0	-14.38	243.72	2.48	-11.90
CC1=NC=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004715032	0	30	0.0	-17.50	247.53	0.57	-16.93
O=C1CCCS(=O)(=O)N1CC1CCC=CCCC1	REAL250004715033	0	39	0.0	-13.12	283.07	4.94	-8.18
CC1=NOC(C)=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715034	0	37	0.0	-11.45	299.79	2.69	-8.76
NC(=O)NC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715035	0	33	0.0	-28.19	284.92	-2.56	-30.75
CC1=NN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715036	0	33	0.0	-15.52	284.48	-3.17	-18.69
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1=CC=CN1	REAL250004715037	0	35	0.0	-15.92	299.47	1.67	-14.25
CNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715038	0	32	0.0	-17.87	271.30	-1.38	-19.25
CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715039	0	35	0.0	-17.31	292.78	-0.54	-17.85
C=CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715040	0	36	0.0	-17.03	305.59	0.01	-17.02
CC(C)OCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715041	0	38	0.0	-10.80	306.25	2.15	-8.65
CC(C)OC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715042	0	37	0.0	-14.46	309.25	2.74	-11.72
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004715043	0	41	0.0	-8.77	310.00	4.00	-4.77
CC1=CC=CC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715044	0	38	0.0	-11.12	307.09	4.71	-6.41
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004715045	0	35	0.0	-11.29	292.82	3.91	-7.38
CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715046	0	35	0.0	-10.79	285.46	1.67	-9.12
CCOC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715047	0	34	0.0	-14.39	289.00	2.04	-12.35
COC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715048	0	31	0.0	-14.61	267.14	1.12	-13.49
N#CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715049	0	32	0.0	-15.81	275.09	2.13	-13.68
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004715050	0	35	0.0	-10.66	299.07	3.94	-6.72
CN(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715051	0	35	0.0	-17.97	289.72	0.55	-17.42
CC1=CC=C(CN2C(=O)C3CCCCN3S2(=O)=O)C=C1	REAL250004715052	0	38	0.0	-9.84	314.02	4.54	-5.30
CCCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715053	0	38	0.0	-17.30	314.28	0.22	-17.08
CC(C)NC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715054	0	38	0.0	-17.40	313.41	0.27	-17.13
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCCO1	REAL250004715055	0	39	0.0	-10.71	305.33	2.63	-8.08
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)NC1CC1	REAL250004715056	0	36	0.0	-17.32	302.90	0.32	-17.00
CC1=CC=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715057	0	38	0.0	-9.91	314.07	4.54	-5.37
C=C(Cl)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715058	0	29	0.0	-9.81	258.73	2.01	-7.80
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715059	0	35	0.0	-9.71	299.06	3.94	-5.77
CC(C)(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715060	0	39	0.0	-14.81	313.76	2.78	-12.03
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004715061	0	31	0.0	-12.54	267.34	1.44	-11.10
CC(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715062	0	37	0.0	-9.00	293.30	2.89	-6.11
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004715063	0	35	0.0	-10.66	299.07	3.94	-6.72
CC1=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=NO1	REAL250004715064	0	34	0.0	-13.41	289.31	2.02	-11.39
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715065	0	36	0.0	-11.52	287.12	2.01	-9.51
CC1=CC=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715066	0	38	0.0	-9.91	314.07	4.54	-5.37
C#CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715067	0	34	0.0	-16.96	298.56	-0.04	-17.00
O=C1C2CCCCN2S(=O)(=O)N1CCC(F)(F)F	REAL250004715068	0	31	0.0	-9.36	272.29	2.00	-7.36
CC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715069	0	34	0.0	-13.42	289.59	2.04	-11.38
CC1=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=NO1	REAL250004715070	0	33	0.0	-14.99	284.23	-0.60	-15.59
O=C1C2CCCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004715072	0	31	0.0	-13.57	267.36	1.19	-12.38
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715073	0	36	0.0	-11.52	287.12	2.01	-9.51
CC1=CC=CC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715074	0	38	0.0	-11.12	307.09	4.71	-6.41
CC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715075	0	33	0.0	-13.46	283.95	-0.50	-13.96
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)N1CCC1	REAL250004715076	0	36	0.0	-18.18	300.25	1.08	-17.10
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004715077	0	34	0.0	-12.41	287.61	2.04	-10.37
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004715078	0	31	0.0	-11.69	276.99	0.87	-10.82
CC(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715079	0	37	0.0	-9.00	293.30	2.89	-6.11
CCN(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715080	0	38	0.0	-18.00	310.88	1.53	-16.47
CCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715081	0	40	0.0	-9.04	318.73	3.95	-5.09
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCC1	REAL250004715082	0	38	0.0	-8.62	291.64	3.70	-4.92
CCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715083	0	40	0.0	-9.04	318.73	3.95	-5.09
CCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715084	0	37	0.0	-9.07	297.23	3.17	-5.90
CCCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715085	0	43	0.0	-9.02	340.23	4.73	-4.29
CCCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715086	0	43	0.0	-9.02	340.23	4.73	-4.29
CN1C=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715087	0	35	0.0	-14.18	290.24	2.29	-11.89
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004715088	0	34	0.0	-12.41	287.61	2.04	-10.37
CCCCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715089	0	41	0.0	-10.81	328.97	2.98	-7.83
CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715090	0	35	0.0	-10.79	285.46	1.67	-9.12
CC1=C(C)OC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715091	0	37	0.0	-15.21	310.69	0.01	-15.20
O=C1C2CCCCN2S(=O)(=O)N1CCN1C=CC=N1	REAL250004715092	0	35	0.0	-12.27	295.14	1.85	-10.42
N#CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715093	0	33	0.0	-17.82	292.13	-0.81	-18.63
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715094	0	35	0.0	-9.71	299.06	3.94	-5.77
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004715095	0	35	0.0	-11.29	292.82	3.91	-7.38
O=C1C2CCCCN2S(=O)(=O)N1C1C=CCCC1	REAL250004715096	0	36	0.0	-9.25	283.16	3.23	-6.02
CN1N=NN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715097	0	33	0.0	-16.04	277.64	0.00	-16.04
CCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715098	0	33	0.0	-15.68	276.70	1.79	-13.89
O=C1C2CCCCN2S(=O)(=O)N1CCN1C=NC=N1	REAL250004715099	0	34	0.0	-13.58	289.89	3.29	-10.29
C[Si](C)(C)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715100	0	37	0.0	-9.36	298.05	5.36	-4.00
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004715101	0	41	0.0	-8.77	310.00	4.00	-4.77
CC1=NON=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715102	0	33	0.0	-13.94	279.47	0.51	-13.43
O=C1C2CCCCN2S(=O)(=O)N1CCOCCO	REAL250004715103	0	36	0.0	-13.46	297.35	-1.66	-15.12
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004715104	0	31	0.0	-12.54	267.34	1.44	-11.10
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1CC1	REAL250004715105	0	34	0.0	-14.46	287.39	2.60	-11.86
CC(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715106	0	36	0.0	-15.18	297.60	2.41	-12.77
O=C1C2CCCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004715107	0	39	0.0	-9.88	301.89	1.58	-8.30
COC(=O)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715108	0	37	0.0	-15.10	309.70	2.42	-12.68
CSCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715109	0	35	0.0	-11.11	298.97	2.85	-8.26
COCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715110	0	41	0.0	-10.83	330.91	2.24	-8.59
CC1=CN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715111	0	34	0.0	-14.51	290.07	-0.57	-15.08
CN1N=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715112	0	34	0.0	-14.34	283.28	2.07	-12.27
CC1(CN2C(=O)C3CCCCN3S2(=O)=O)COC1	REAL250004715113	0	36	0.0	-9.76	285.06	0.67	-9.09
CCSCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715114	0	35	0.0	-9.28	298.94	2.94	-6.34
O=C1C2CCCCN2S(=O)(=O)N1CC1CCOC1	REAL250004715115	0	36	0.0	-10.84	284.45	0.91	-9.93
CC(C)OCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715116	0	41	0.0	-10.93	330.04	2.39	-8.54
C=CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715117	0	35	0.0	-9.33	288.55	2.95	-6.38
CCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715118	0	37	0.0	-9.07	297.23	3.17	-5.90
CON(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715119	0	36	0.0	-15.36	302.99	0.44	-14.92
O=C1C2CCCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004715120	0	39	0.0	-9.88	301.89	1.58	-8.30
COC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715121	0	31	0.0	-14.61	267.14	1.12	-13.49
CCC1=CN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715122	0	37	0.0	-13.56	311.27	0.22	-13.34
CCOC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715124	0	34	0.0	-14.39	289.00	2.04	-12.35
O=C1C2CCCCN2S(=O)(=O)N1CC1CCC1	REAL250004715125	0	35	0.0	-8.87	280.27	2.95	-5.92
CCOCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715126	0	38	0.0	-11.04	309.76	1.65	-9.39
O=C1C2CCCCN2S(=O)(=O)N1CCC1CCCC1	REAL250004715127	0	41	0.0	-8.88	318.98	4.24	-4.64
COCCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715128	0	39	0.0	-12.72	319.60	0.72	-12.00
CC(C)(C#N)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715129	0	41	0.0	-12.27	330.25	3.69	-8.58
O=C1C2CCCCN2S(=O)(=O)N1CC1(CO)COC1	REAL250004715130	0	37	0.0	-11.60	292.40	-1.02	-12.62
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCOC1	REAL250004715131	0	39	0.0	-10.72	301.17	1.64	-9.08
O=C1C2CCCCN2S(=O)(=O)N1CCCF	REAL250004715132	0	31	0.0	-10.98	260.83	1.75	-9.23
CC1=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=NN1C	REAL250004715133	0	38	0.0	-15.05	315.01	2.03	-13.02
COCCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715134	0	37	0.0	-15.44	310.37	0.87	-14.57
CSCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715136	0	35	0.0	-11.11	298.97	2.85	-8.26
N#CC1(CN2C(=O)C3CCCCN3S2(=O)=O)CC1	REAL250004715138	0	33	0.0	-14.64	281.54	2.58	-12.06
CN1N=CC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715139	0	35	0.0	-11.92	286.78	1.61	-10.31
COCC#CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715140	0	34	0.0	-13.80	293.99	1.39	-12.41
COCCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715141	0	39	0.0	-12.72	319.60	0.72	-12.00
O=C1C2CCCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004715142	0	31	0.0	-11.39	277.17	1.01	-10.38
CCCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715143	0	43	0.0	-9.02	340.23	4.73	-4.29
COC(=O)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715144	0	37	0.0	-15.10	309.70	2.42	-12.68
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715145	0	35	0.0	-9.71	299.06	3.94	-5.77
CC1=CC=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715146	0	37	0.0	-12.04	300.59	2.65	-9.39
O=C1C2CCCCN2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004715147	0	36	0.0	-10.68	288.64	2.19	-8.49
CC(C)(C)OCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715148	0	41	0.0	-10.65	320.28	2.53	-8.12
C=C(CC)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715149	0	35	0.0	-8.65	285.43	2.81	-5.84
CC1=CC=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715150	0	36	0.0	-14.47	304.31	1.74	-12.73
CN1C=C(CN2C(=O)C3CCCCN3S2(=O)=O)N=N1	REAL250004715151	0	34	0.0	-17.20	289.19	0.37	-16.83
C=CCCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715152	0	37	0.0	-15.47	311.01	3.12	-12.35
C=CCCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715153	0	37	0.0	-15.47	311.01	3.12	-12.35
CC#CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715154	0	33	0.0	-10.33	281.84	3.09	-7.24
CC(C)(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715155	0	38	0.0	-9.72	302.63	-0.37	-10.09
O=C1C2CCCCN2S(=O)(=O)N1CC1CCOC1	REAL250004715156	0	36	0.0	-10.84	284.45	0.91	-9.93
O=C1C2CCCCN2S(=O)(=O)N1CCOCC1CC1	REAL250004715158	0	39	0.0	-10.92	317.13	3.25	-7.67
O=C1C2CCCCN2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004715159	0	34	0.0	-10.65	293.86	2.15	-8.50
COC(C)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715160	0	35	0.0	-10.45	284.39	1.15	-9.30
CC(C)(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715161	0	38	0.0	-9.72	302.63	-0.37	-10.09
CCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715162	0	37	0.0	-9.07	297.23	3.17	-5.90
CC1=CC=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715163	0	37	0.0	-12.35	309.11	2.70	-9.65
N#CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715164	0	32	0.0	-15.81	275.09	2.13	-13.68
O=C1C2CCCCN2S(=O)(=O)N1CCC1CCCO1	REAL250004715165	0	39	0.0	-10.38	310.73	1.97	-8.41
CC(C)(C)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715166	0	43	0.0	-8.85	330.97	4.08	-4.77
COC(C)(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715167	0	41	0.0	-9.99	317.53	1.68	-8.31
O=C1C2CCCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004715168	0	35	0.0	-15.02	298.47	1.98	-13.04
COCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715169	0	35	0.0	-11.07	287.91	0.68	-10.39
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCC1	REAL250004715170	0	38	0.0	-8.62	291.64	3.70	-4.92
CC(C)(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715171	0	40	0.0	-8.70	309.39	3.28	-5.42
O=C1C2CCCCN2S(=O)(=O)N1CCC1CC1	REAL250004715172	0	35	0.0	-9.11	285.58	3.19	-5.92
CN1N=CC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715173	0	35	0.0	-11.92	286.78	1.61	-10.31
CC(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715174	0	36	0.0	-15.18	297.60	2.41	-12.77
O=C1C2CCCCN2S(=O)(=O)N1CCC1OCCO1	REAL250004715175	0	37	0.0	-11.77	301.51	0.52	-11.25
C=C(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715176	0	35	0.0	-8.94	288.66	2.84	-6.10
CC(C)SCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715177	0	38	0.0	-9.18	317.21	3.58	-5.60
CC(C)(C)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715178	0	43	0.0	-8.85	330.97	4.08	-4.77
O=C1NCC(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715179	0	34	0.0	-20.95	283.17	-1.52	-22.47
CC(C#N)OCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715180	0	36	0.0	-15.58	305.05	2.11	-13.47
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C(F)F	REAL250004715181	0	30	0.0	-15.96	268.46	1.23	-14.73
CC1=NOC(C)=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715182	0	37	0.0	-11.45	299.79	2.69	-8.76
CN1C=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715183	0	35	0.0	-14.90	295.53	1.57	-13.33
C=CCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715184	0	41	0.0	-9.27	331.54	4.51	-4.76
O=C(CC1CC1)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715185	0	37	0.0	-15.04	307.56	3.33	-11.71
CC(C)CC(C)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715186	0	43	0.0	-8.51	325.30	4.06	-4.45
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1CCC1	REAL250004715187	0	37	0.0	-14.33	303.43	3.09	-11.24
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004715188	0	34	0.0	-11.47	294.04	2.11	-9.36
CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715189	0	35	0.0	-10.79	285.46	1.67	-9.12
CC1CCC(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715190	0	39	0.0	-11.57	308.47	2.67	-8.90
COCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715191	0	34	0.0	-18.90	289.42	1.16	-17.74
CC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715192	0	33	0.0	-13.46	283.95	-0.50	-13.96
COCCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715193	0	39	0.0	-12.72	319.60	0.72	-12.00
CC1=NC(C)=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715194	0	37	0.0	-13.93	307.81	0.01	-13.92
CC1=NN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715195	0	33	0.0	-15.52	284.48	-3.17	-18.69
CC1(C(=O)CN2C(=O)C3CCCCN3S2(=O)=O)CC1	REAL250004715196	0	37	0.0	-14.05	304.94	2.96	-11.09
CCN1N=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715197	0	37	0.0	-13.28	303.49	2.98	-10.30
CN1N=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715198	0	33	0.0	-15.61	284.26	-0.35	-15.96
CC(C)(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715199	0	39	0.0	-14.81	313.76	2.78	-12.03
COCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715200	0	38	0.0	-10.11	309.41	1.46	-8.65
CC(C)(C#N)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715201	0	38	0.0	-13.62	308.75	2.89	-10.73
O=C1C2CCCCN2S(=O)(=O)N1CCCCF	REAL250004715202	0	34	0.0	-9.91	282.33	2.53	-7.38
CC(C)SCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715203	0	38	0.0	-9.18	317.21	3.58	-5.60
O=C1C2CCCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004715204	0	30	0.0	-11.46	271.30	0.54	-10.92
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004715205	0	30	0.0	-14.01	271.02	0.25	-13.76
C=C(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715206	0	35	0.0	-8.94	288.66	2.84	-6.10
O=C1C2CCCCN2S(=O)(=O)N1CCCCCF	REAL250004715207	0	37	0.0	-10.79	303.83	3.31	-7.48
CCOC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715208	0	34	0.0	-14.39	289.00	2.04	-12.35
O=C1C2CCCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004715209	0	30	0.0	-11.54	270.10	-0.18	-11.72
O=C1C2CCCCN2S(=O)(=O)N1CCC1=CON=C1	REAL250004715210	0	34	0.0	-11.79	289.13	2.03	-9.76
CC(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715211	0	35	0.0	-11.12	286.08	-0.90	-12.02
CCCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715212	0	38	0.0	-17.30	314.28	0.22	-17.08
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004715213	0	32	0.0	-9.28	282.64	2.81	-6.47
O=C1C2CCCCN2S(=O)(=O)N1CCCC1=CON=C1	REAL250004715214	0	37	0.0	-13.49	310.63	2.81	-10.68
CC1=CC=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715215	0	37	0.0	-12.53	308.95	2.66	-9.87
O=C1C2CCCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004715216	0	42	0.0	-8.89	329.89	4.86	-4.03
C=CCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715217	0	38	0.0	-9.18	310.05	3.73	-5.45
O=C1C2CCCCN2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004715218	0	32	0.0	-9.04	285.00	2.46	-6.58
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004715219	0	34	0.0	-14.58	294.05	1.98	-12.60
CSCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715220	0	29	0.0	-9.58	252.43	1.19	-8.39
CC1=NON=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715221	0	33	0.0	-13.94	279.47	0.51	-13.43
CC1=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=CO1	REAL250004715222	0	34	0.0	-13.43	289.78	-0.78	-14.21
CC1=NOC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715223	0	34	0.0	-12.05	282.54	1.84	-10.21
CCC1=NOC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715224	0	37	0.0	-12.16	309.60	2.83	-9.33
C=CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715225	0	36	0.0	-11.05	298.36	2.24	-8.81
O=C1CCC(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715226	0	35	0.0	-18.48	290.21	2.56	-15.92
CC1=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=NC=N1	REAL250004715227	0	36	0.0	-12.74	304.13	2.46	-10.28
CN1N=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715228	0	34	0.0	-13.45	289.25	0.08	-13.37
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004715229	0	30	0.0	-14.01	271.02	0.25	-13.76
O=C1C2CCCCN2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004715230	0	35	0.0	-10.78	293.57	3.10	-7.68
COC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715231	0	31	0.0	-14.61	267.14	1.12	-13.49
CC(C)=CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715232	0	35	0.0	-9.52	284.79	2.84	-6.68
C#CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715233	0	33	0.0	-11.22	281.52	2.91	-8.31
O=C1C2CCCCN2S(=O)(=O)N1CCOC1CCC1	REAL250004715234	0	39	0.0	-10.61	312.66	3.05	-7.56
CCCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715235	0	36	0.0	-15.53	298.19	2.56	-12.97
CN1N=NC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715236	0	34	0.0	-13.72	281.12	0.40	-13.32
CN(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715237	0	35	0.0	-17.97	289.72	0.55	-17.42
O=C1C2CCCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004715238	0	31	0.0	-13.57	267.36	1.19	-12.38
CC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715239	0	34	0.0	-13.42	289.59	2.04	-11.38
CN1N=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715240	0	34	0.0	-13.45	289.25	0.08	-13.37
CC(C)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715241	0	40	0.0	-8.99	314.80	3.68	-5.31
O=C1C2CCCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004715242	0	42	0.0	-8.89	329.89	4.86	-4.03
O=C1C2CCCCN2S(=O)(=O)N1CCC1(O)CCC1	REAL250004715243	0	39	0.0	-10.51	310.27	0.48	-10.03
CCC(CN1C(=O)C2CCCCN2S1(=O)=O)OC	REAL250004715244	0	38	0.0	-9.99	303.74	1.92	-8.07
O=C1C2CCCCN2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004715245	0	36	0.0	-10.27	291.56	-0.48	-10.75
O=C1C2CCCCN2S(=O)(=O)N1CC1=CCCC1	REAL250004715246	0	36	0.0	-9.12	290.24	3.51	-5.61
O=C1C2CCCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004715247	0	30	0.0	-11.54	270.10	-0.18	-11.72
O=C1C2CCCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004715248	0	29	0.0	-8.75	276.09	2.50	-6.25
O=C1C2CCCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004715249	0	30	0.0	-11.46	271.30	0.54	-10.92
CC(C)(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715250	0	38	0.0	-9.72	302.63	-0.37	-10.09
O=C1C2CCCCN2S(=O)(=O)N1CC1CCC1	REAL250004715251	0	35	0.0	-8.87	280.27	2.95	-5.92
O=C1C2CCCCN2S(=O)(=O)N1CCOCCO	REAL250004715252	0	36	0.0	-13.46	297.35	-1.66	-15.12
C=C(Cl)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715253	0	29	0.0	-9.81	258.73	2.01	-7.80
O=C1C2CCCCN2S(=O)(=O)N1CC1=CN=CS1	REAL250004715254	0	31	0.0	-10.71	277.41	1.10	-9.61
CCC(CC)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715255	0	40	0.0	-8.55	304.72	3.37	-5.18
CCC(C)(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715256	0	43	0.0	-8.78	323.69	3.78	-5.00
O=C1C2CCCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004715257	0	29	0.0	-8.75	276.09	2.50	-6.25
CC(=O)OCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715258	0	34	0.0	-13.98	287.42	2.17	-11.81
CC(C)C(O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715259	0	38	0.0	-10.18	300.38	0.17	-10.01
O=C1C2CCCCN2S(=O)(=O)N1CC1COCOC1	REAL250004715260	0	37	0.0	-11.98	292.46	0.18	-11.80
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004715261	0	31	0.0	-11.37	277.46	1.68	-9.69
O=C1C2CCCCN2S(=O)(=O)N1CCCC1CCC1	REAL250004715262	0	41	0.0	-8.94	323.89	4.48	-4.46
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004715263	0	31	0.0	-11.37	277.46	1.68	-9.69
CC(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715264	0	35	0.0	-11.12	286.08	-0.90	-12.02
N#CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715265	0	32	0.0	-15.81	275.09	2.13	-13.68
CC1(C)CC(CN2C(=O)C3CCCCN3S2(=O)=O)C1	REAL250004715266	0	41	0.0	-8.76	320.56	4.03	-4.73
C#CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715267	0	34	0.0	-13.09	291.24	2.20	-10.89
O=C1C2CCCCN2S(=O)(=O)N1CC1CC=CC1	REAL250004715268	0	36	0.0	-9.03	284.49	3.59	-5.44
CC(C)=CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715269	0	38	0.0	-9.05	306.03	3.59	-5.46
O=C1C2CCCCN2S(=O)(=O)N1CCC1CCC1	REAL250004715270	0	38	0.0	-8.89	302.39	3.70	-5.19
CC1(CN2C(=O)C3CCCCN3S2(=O)=O)COC1	REAL250004715271	0	36	0.0	-9.76	285.06	0.67	-9.09
CC1=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=NO1	REAL250004715272	0	34	0.0	-13.41	289.31	2.02	-11.39
CC1=NC=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715273	0	34	0.0	-13.59	290.07	-0.55	-14.14
O=C1C2CCCCN2S(=O)(=O)N1CC1CC2CC2C1	REAL250004715274	0	39	0.0	-8.74	303.05	4.41	-4.33
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1=COC=C1	REAL250004715276	0	34	0.0	-19.78	296.64	1.99	-17.79
CC1=CN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715277	0	34	0.0	-14.51	290.07	-0.57	-15.08
O=C1C2CCCCN2S(=O)(=O)N1CC1=NN=CS1	REAL250004715278	0	30	0.0	-13.77	271.60	-0.04	-13.81
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004715279	0	34	0.0	-11.91	293.69	2.05	-9.86
CCCOCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715280	0	35	0.0	-9.66	280.75	0.54	-9.12
CC(C)SCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715281	0	35	0.0	-9.37	291.03	2.68	-6.69
CC1OCCC1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715282	0	39	0.0	-9.44	304.26	1.61	-7.83
CC1=NC=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715283	0	36	0.0	-12.75	291.03	0.65	-12.10
COC1CC(CN2C(=O)C3CCCCN3S2(=O)=O)C1	REAL250004715284	0	39	0.0	-10.84	314.23	1.91	-8.93
CC(CN1C(=O)C2CCCCN2S1(=O)=O)C(C)(C)C	REAL250004715285	0	43	0.0	-8.29	317.46	3.50	-4.79
O=C1C2CCCCN2S(=O)(=O)N1CCCC1CC1	REAL250004715286	0	38	0.0	-9.19	307.34	3.96	-5.23
CC1=NOC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715287	0	34	0.0	-12.05	282.54	1.84	-10.21
CC(C)C(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715288	0	41	0.0	-9.32	321.24	0.65	-8.67
O=C1C2CCCCN2S(=O)(=O)N1CCN1C=NN=N1	REAL250004715290	0	33	0.0	-16.78	283.58	1.04	-15.74
CN(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715291	0	35	0.0	-17.97	289.72	0.55	-17.42
O=C1C2CCCCN2S(=O)(=O)N1CC1=NOCC1	REAL250004715292	0	33	0.0	-16.02	277.30	0.69	-15.33
N#CC1=CC=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715293	0	33	0.0	-13.29	294.65	2.55	-10.74
CC1=CON=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715294	0	34	0.0	-13.03	283.20	1.83	-11.20
CN(C)C(=O)OCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715295	0	36	0.0	-15.00	295.37	0.65	-14.35
O=C(OCN1C(=O)C2CCCCN2S1(=O)=O)C1CC1	REAL250004715296	0	35	0.0	-13.41	291.16	2.73	-10.68
CC(F)(F)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715297	0	37	0.0	-12.84	308.35	3.30	-9.54
O=C1C2CCCCN2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004715298	0	42	0.0	-8.95	339.34	5.43	-3.52
O=C1C2CCCCN2S(=O)(=O)N1CCOC1CC1	REAL250004715300	0	36	0.0	-11.26	295.86	2.44	-8.82
CC(F)(F)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715301	0	37	0.0	-12.84	308.35	3.30	-9.54
CC(F)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715302	0	34	0.0	-9.94	281.59	2.45	-7.49
CCC1=NC=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715303	0	37	0.0	-13.17	311.55	0.20	-12.97
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004715304	0	31	0.0	-11.69	276.99	0.87	-10.82
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004715305	0	32	0.0	-9.28	282.64	2.81	-6.47
O=C1C2CCCCN2S(=O)(=O)N1C(F)CO	REAL250004715306	0	29	0.0	-12.67	242.66	-1.68	-14.35
C=C(C)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715307	0	38	0.0	-9.42	310.16	3.62	-5.80
CC1=CON=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715308	0	34	0.0	-13.03	283.20	1.83	-11.20
CC1=NC=C(CN2C(=O)C3CCCCN3S2(=O)=O)C=N1	REAL250004715309	0	36	0.0	-12.07	304.13	1.84	-10.23
O=C1C2CCCCN2S(=O)(=O)N1CCOC(F)F	REAL250004715310	0	32	0.0	-11.81	275.72	0.79	-11.02
O=C1C2CCCCN2S(=O)(=O)N1CCOC1CC1	REAL250004715311	0	36	0.0	-11.26	295.86	2.44	-8.82
O=C1C2CCCCN2S(=O)(=O)N1CC1=NON=C1	REAL250004715312	0	30	0.0	-15.02	264.01	-0.11	-15.13
C#CCCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715313	0	42	0.0	-10.48	346.01	5.25	-5.23
CC1=CN(C)N=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715314	0	38	0.0	-14.00	309.38	2.17	-11.83
CN1C=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715316	0	35	0.0	-14.90	295.53	1.57	-13.33
NC(=O)NC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715317	0	33	0.0	-28.19	284.92	-2.56	-30.75
O=C1C2CCCCN2S(=O)(=O)N1CC1CCC=CCC1	REAL250004715318	0	42	0.0	-8.83	316.01	4.41	-4.42
CCC(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715319	0	40	0.0	-8.83	311.53	3.55	-5.28
CCN1N=CC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715320	0	38	0.0	-14.11	312.86	2.32	-11.79
O=C1C2CCCCN2S(=O)(=O)N1CC1CC12CC2	REAL250004715321	0	36	0.0	-9.20	296.80	3.92	-5.28
O=C1C2CCCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004715322	0	35	0.0	-15.02	298.47	1.98	-13.04
O=C1C2CCCCN2S(=O)(=O)N1CC#CC1CC1	REAL250004715323	0	34	0.0	-11.66	292.21	3.91	-7.75
O=C1C2CCCCN2S(=O)(=O)N1CC1CCC(F)C1	REAL250004715324	0	38	0.0	-9.18	299.49	3.76	-5.42
CCC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715325	0	37	0.0	-12.80	310.77	2.78	-10.02
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715326	0	36	0.0	-11.52	287.12	2.01	-9.51
COC(=O)N(C)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715327	0	36	0.0	-13.58	298.71	0.87	-12.71
O=C1C2CCCCN2S(=O)(=O)N1C[C@H]1COCCO1	REAL250004715328	0	37	0.0	-11.55	295.50	0.86	-10.69
O=C1C2CCCCN2S(=O)(=O)N1COCC(F)F	REAL250004715330	0	32	0.0	-12.80	272.27	0.04	-12.76
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004715331	0	34	0.0	-14.58	294.05	1.98	-12.60
C[C@@H]1CCC[C@H]1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715332	0	41	0.0	-8.37	311.88	4.30	-4.07
C=CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715333	0	36	0.0	-11.05	298.36	2.24	-8.81
CC(=O)CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715334	0	39	0.0	-12.97	320.44	3.09	-9.88
O=C1C2CCCCN2S(=O)(=O)N1CCCCC1CC1	REAL250004715335	0	41	0.0	-9.08	328.77	4.75	-4.33
CC1(CCN2C(=O)C3CCCCN3S2(=O)=O)CC1	REAL250004715336	0	38	0.0	-8.98	301.92	3.53	-5.45
C#CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715337	0	34	0.0	-16.96	298.56	-0.04	-17.00
O=C1C2CCCCN2S(=O)(=O)N1CC1CC(F)C1	REAL250004715338	0	35	0.0	-11.11	287.00	3.03	-8.08
C#CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715339	0	34	0.0	-16.96	298.56	-0.04	-17.00
CCC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715340	0	37	0.0	-12.80	310.77	2.78	-10.02
CC(CC(F)F)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715341	0	37	0.0	-10.55	297.14	2.99	-7.56
CC1=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=NO1	REAL250004715342	0	33	0.0	-14.99	284.23	-0.60	-15.59
NC1=NN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715343	0	32	0.0	-15.70	277.80	-5.79	-21.49
O=C1C2CCCCN2S(=O)(=O)N1CC1C=CCC1	REAL250004715344	0	36	0.0	-9.40	284.54	3.34	-6.06
O=C1C2CCCCN2S(=O)(=O)N1CC1=NC=CC=C1F	REAL250004715345	0	34	0.0	-13.02	289.51	2.04	-10.98
C=CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715346	0	35	0.0	-9.33	288.55	2.95	-6.38
C[C@@H]1CCO[C@@H]1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715347	0	39	0.0	-11.15	302.09	1.90	-9.25
C=C(Cl)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715348	0	35	0.0	-10.41	305.57	3.48	-6.93
CC1=C(CN2C(=O)C3CCCCN3S2(=O)=O)N(C)N=C1	REAL250004715349	0	38	0.0	-11.54	303.50	2.12	-9.42
C[C@@H]1[C@@H](CN2C(=O)C3CCCCN3S2(=O)=O)C1(F)F	REAL250004715350	0	35	0.0	-11.61	296.20	3.19	-8.42
COCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715351	0	35	0.0	-11.07	287.91	0.68	-10.39
CC(=O)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715352	0	32	0.0	-12.40	279.31	0.88	-11.52
O=C1C2CCCCN2S(=O)(=O)N1CC1CC1(F)F	REAL250004715353	0	32	0.0	-10.09	277.34	2.59	-7.50
O=C1C2CCCCN2S(=O)(=O)N1CC1C=CCCC1	REAL250004715354	0	39	0.0	-9.43	301.35	3.90	-5.53
CC1=NN(C)C(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715355	0	38	0.0	-12.05	308.76	2.17	-9.88
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSN=C1	REAL250004715356	0	31	0.0	-10.63	276.89	1.52	-9.11
O=C1C2CCCCN2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004715357	0	42	0.0	-8.74	329.13	4.81	-3.93
O=C1C2CCCCN2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004715359	0	39	0.0	-8.98	312.64	4.33	-4.65
CN1C=NN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715361	0	34	0.0	-17.84	285.42	2.98	-14.86
CCN(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715362	0	38	0.0	-18.00	310.88	1.53	-16.47
O=C1C2CCCCN2S(=O)(=O)N1CC1C=CCCCC1	REAL250004715363	0	42	0.0	-8.30	310.44	4.25	-4.05
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1=COC=N1	REAL250004715364	0	33	0.0	-15.49	291.28	-1.37	-16.86
N#CSCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715365	0	30	0.0	-11.85	277.17	1.73	-10.12
CC1(CCCN2C(=O)C3CCCCN3S2(=O)=O)CC1	REAL250004715366	0	41	0.0	-9.05	323.69	4.34	-4.71
CC1(C)CC1CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715367	0	41	0.0	-8.90	325.79	4.33	-4.57
CCC1=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=NO1	REAL250004715368	0	37	0.0	-12.89	310.79	2.81	-10.08
O=C1C2CCCCN2S(=O)(=O)N1CC#CCO	REAL250004715369	0	31	0.0	-14.76	271.74	-1.01	-15.77
CC1=C(CN2C(=O)C3CCCCN3S2(=O)=O)N(C)N=C1	REAL250004715370	0	38	0.0	-11.54	303.50	2.12	-9.42
C=C(CO)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715371	0	33	0.0	-10.68	274.67	-1.09	-11.77
CC1CCC(CN2C(=O)C3CCCCN3S2(=O)=O)C1	REAL250004715372	0	41	0.0	-8.71	313.81	4.06	-4.65
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1=NOC=C1	REAL250004715373	0	33	0.0	-15.84	290.99	1.31	-14.53
CC1=CN(C)C(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715374	0	38	0.0	-14.83	312.00	2.88	-11.95
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004715375	0	34	0.0	-11.62	293.64	2.04	-9.58
CC(CCN1C(=O)C2CCCCN2S1(=O)=O)C(F)F	REAL250004715376	0	37	0.0	-10.70	304.71	3.12	-7.58
CCCCC(O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715377	0	41	0.0	-10.52	325.53	1.69	-8.83
CCCCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715378	0	39	0.0	-15.59	319.69	3.34	-12.25
C=CCSCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715379	0	33	0.0	-9.66	289.95	2.69	-6.97
CC(C)CSCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715380	0	38	0.0	-9.30	314.20	3.45	-5.85
CCCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715381	0	38	0.0	-10.82	307.47	2.20	-8.62
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004715382	0	33	0.0	-12.40	282.16	1.86	-10.54
O=C1C2CCCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004715383	0	31	0.0	-11.39	277.17	1.01	-10.38
CC1=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=C(C)O1	REAL250004715384	0	37	0.0	-13.60	305.25	0.07	-13.53
CCCC(O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715385	0	38	0.0	-10.66	304.73	0.73	-9.93
CN1C=C(CCN2C(=O)C3CCCCN3S2(=O)=O)N=N1	REAL250004715386	0	37	0.0	-16.47	310.93	1.11	-15.36
C=C1CC(CN2C(=O)C3CCCCN3S2(=O)=O)C1	REAL250004715387	0	36	0.0	-9.16	294.39	3.44	-5.72
CC1=NC=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715388	0	36	0.0	-12.75	291.03	0.65	-12.10
CC1=NOC(C)=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715389	0	34	0.0	-12.09	281.54	1.52	-10.57
NC(=O)NC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715390	0	30	0.0	-27.49	266.72	-3.74	-31.23
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1=CC=CC=C1	REAL250004715391	0	36	0.0	-12.89	301.81	2.98	-9.91
CC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715392	0	30	0.0	-16.95	266.69	-4.36	-21.31
CNC(=O)NC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715393	0	33	0.0	-27.62	288.65	-2.33	-29.95
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=CN1	REAL250004715394	0	32	0.0	-16.53	281.33	0.50	-16.03
CCCCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715395	0	38	0.0	-16.68	317.56	-0.19	-16.87
CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715396	0	32	0.0	-16.89	274.56	-1.72	-18.61
C=CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715397	0	33	0.0	-16.55	287.37	-1.17	-17.72
CC(C)(C)OC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715398	0	37	0.0	-13.43	303.83	1.96	-11.47
CC(C)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715399	0	35	0.0	-11.20	287.73	1.20	-10.00
CN1C=CC(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715400	0	35	0.0	-17.49	304.98	2.45	-15.04
N#CCCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715401	0	33	0.0	-24.25	295.42	-1.22	-25.47
N#CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715402	0	33	0.0	-13.35	295.08	3.07	-10.28
CC(C)OC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715403	0	34	0.0	-14.11	291.02	1.56	-12.55
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004715404	0	36	0.0	-18.83	298.71	0.66	-18.17
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=CC=C1	REAL250004715405	0	34	0.0	-16.38	295.10	2.68	-13.70
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004715406	0	38	0.0	-9.33	292.65	2.78	-6.55
CCCCOC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715407	0	37	0.0	-13.68	313.78	2.43	-11.25
CC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715408	0	35	0.0	-12.04	288.77	3.52	-8.52
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004715409	0	32	0.0	-12.08	274.03	2.69	-9.39
CCOC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715410	0	31	0.0	-13.98	270.78	0.85	-13.13
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715411	0	33	0.0	-12.12	295.25	3.08	-9.04
CC1=CC=C(C)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715412	0	38	0.0	-12.14	310.29	4.18	-7.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004715414	0	32	0.0	-11.41	280.65	2.76	-8.65
CN(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715415	0	32	0.0	-18.89	270.54	-0.67	-19.56
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715416	0	35	0.0	-10.52	295.84	3.36	-7.16
CC(C)CNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715417	0	38	0.0	-16.51	314.94	-0.21	-16.72
CCCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715418	0	35	0.0	-16.82	296.06	-0.96	-17.78
CCN(CC)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715419	0	38	0.0	-18.14	312.79	1.27	-16.87
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004715420	0	38	0.0	-11.24	317.42	4.23	-7.01
COC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715421	0	36	0.0	-12.60	303.74	1.99	-10.61
CC(C)NC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715422	0	35	0.0	-16.94	295.19	-0.91	-17.85
CCC(C)NC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715423	0	38	0.0	-16.78	315.84	0.05	-16.73
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CS1	REAL250004715424	0	31	0.0	-12.74	281.15	0.40	-12.34
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCCO1	REAL250004715425	0	36	0.0	-11.33	287.48	1.37	-9.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC1(Cl)Cl	REAL250004715426	0	29	0.0	-11.41	277.71	2.25	-9.16
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)NC1CC1	REAL250004715427	0	33	0.0	-16.82	284.67	-0.85	-17.67
CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715428	0	35	0.0	-10.61	295.65	3.36	-7.25
C=C(Cl)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715429	0	26	0.0	-10.56	240.57	0.85	-9.71
CC1=CC(C)=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715430	0	38	0.0	-10.64	317.26	4.01	-6.63
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715431	0	32	0.0	-10.41	280.84	2.76	-7.65
CC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715432	0	36	0.0	-14.48	295.53	1.62	-12.86
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004715433	0	28	0.0	-13.73	249.54	0.26	-13.47
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004715434	0	32	0.0	-11.41	280.65	2.76	-8.65
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715435	0	31	0.0	-13.79	271.35	0.83	-12.96
NC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NC(N)=N1	REAL250004715436	0	33	0.0	-15.14	289.92	0.15	-14.99
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715437	0	33	0.0	-12.12	268.41	0.85	-11.27
CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715438	0	35	0.0	-10.61	295.65	3.36	-7.25
C#CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715439	0	31	0.0	-16.61	280.34	-1.22	-17.83
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=CC=C1	REAL250004715440	0	34	0.0	-16.38	295.10	2.68	-13.70
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC(F)(F)F	REAL250004715441	0	28	0.0	-10.10	254.17	0.81	-9.29
CC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715442	0	31	0.0	-13.20	271.35	0.87	-12.33
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715443	0	30	0.0	-15.43	266.15	-1.78	-17.21
COC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715445	0	36	0.0	-11.46	296.36	3.36	-8.10
N#CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715446	0	33	0.0	-13.35	295.08	3.07	-10.28
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004715447	0	28	0.0	-14.55	249.56	0.01	-14.54
N#CC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715448	0	33	0.0	-13.69	282.07	2.92	-10.77
CN1C=CC=C1C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715449	0	35	0.0	-17.38	299.54	2.22	-15.16
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715450	0	33	0.0	-12.12	268.41	0.85	-11.27
CC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715451	0	35	0.0	-12.04	288.77	3.52	-8.52
CCC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715452	0	33	0.0	-16.36	288.17	-3.61	-19.97
CC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715453	0	30	0.0	-14.88	266.16	-1.69	-16.57
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)N1CCC1	REAL250004715454	0	33	0.0	-20.03	282.42	-0.11	-20.14
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)NCC1CC1	REAL250004715455	0	36	0.0	-17.95	306.17	-0.17	-18.12
CCC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715456	0	33	0.0	-14.63	287.64	-1.08	-15.71
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004715457	0	34	0.0	-17.52	289.75	0.34	-17.18
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004715458	0	31	0.0	-12.91	269.38	0.87	-12.04
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004715459	0	28	0.0	-12.41	259.04	-0.31	-12.72
CCN(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715460	0	35	0.0	-17.47	292.68	0.36	-17.11
CCCCC(CC)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715461	0	43	0.0	-9.10	329.13	3.74	-5.36
CCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715462	0	37	0.0	-9.62	300.50	2.77	-6.85
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004715463	0	35	0.0	-9.34	275.04	2.21	-7.13
CCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715464	0	37	0.0	-9.62	300.50	2.77	-6.85
CCCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715465	0	43	0.0	-9.58	343.50	4.33	-5.25
CCCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715466	0	43	0.0	-9.58	343.50	4.33	-5.25
CCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715467	0	40	0.0	-9.59	322.00	3.55	-6.04
CCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715468	0	40	0.0	-9.59	322.00	3.55	-6.04
CN1C=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CC1=O	REAL250004715469	0	35	0.0	-18.94	299.25	1.49	-17.45
CCOC(=O)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715470	0	37	0.0	-15.08	313.33	2.17	-12.91
CN1C=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715471	0	32	0.0	-14.34	269.97	1.17	-13.17
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004715472	0	31	0.0	-12.91	269.38	0.87	-12.04
CCCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715473	0	38	0.0	-11.47	310.76	1.91	-9.56
CC1=C(C)OC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715474	0	34	0.0	-15.34	291.56	-1.21	-16.55
C=C(Br)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715475	0	26	0.0	-10.19	243.92	0.98	-9.21
O=C1[C@H]2CCCN2S(=O)(=O)N1CCN1C=CC=N1	REAL250004715476	0	32	0.0	-13.35	276.92	0.66	-12.69
CN(C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715477	0	36	0.0	-17.58	298.87	0.80	-16.78
N#CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715478	0	30	0.0	-17.81	273.90	-2.00	-19.81
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004715479	0	34	0.0	-14.93	297.78	-0.23	-15.16
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004715480	0	34	0.0	-16.67	298.07	-2.71	-19.38
CCC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715481	0	33	0.0	-15.04	287.64	-1.01	-16.05
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715482	0	32	0.0	-10.41	280.84	2.76	-7.65
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004715483	0	32	0.0	-12.08	274.03	2.69	-9.39
O=C1[C@H]2CCCN2S(=O)(=O)N1C1C=CCCC1	REAL250004715484	0	33	0.0	-9.89	264.93	2.07	-7.82
CN1N=NN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715485	0	30	0.0	-16.54	259.89	-1.19	-17.73
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004715486	0	35	0.0	-18.75	293.53	2.26	-16.49
CC(C)(C)OC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715487	0	37	0.0	-13.43	303.83	1.96	-11.47
O=C1[C@H]2CCCN2S(=O)(=O)N1CCN1C=NC=N1	REAL250004715488	0	31	0.0	-14.22	271.83	2.10	-12.12
C[Si](C)(C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715489	0	34	0.0	-10.02	280.52	4.17	-5.85
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004715490	0	38	0.0	-9.33	292.65	2.78	-6.55
CC1=NON=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715491	0	30	0.0	-15.19	262.20	-0.80	-15.99
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCCO	REAL250004715492	0	33	0.0	-14.13	279.13	-2.74	-16.87
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004715493	0	28	0.0	-13.73	249.54	0.26	-13.47
CC1=CC(C)=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715494	0	38	0.0	-10.64	317.26	4.01	-6.63
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715495	0	31	0.0	-16.26	269.44	1.39	-14.87
CC(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715496	0	33	0.0	-16.00	279.54	1.23	-14.77
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004715497	0	36	0.0	-10.49	282.92	0.43	-10.06
O=C1[C@H]2CCCN2S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004715498	0	28	0.0	-14.46	257.40	0.92	-13.54
CCC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715499	0	38	0.0	-10.25	317.33	4.13	-6.12
CS(=O)(=O)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715500	0	34	0.0	-22.26	299.64	-2.02	-24.28
COC(=O)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715501	0	34	0.0	-15.33	291.47	1.24	-14.09
CC(C)C1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715502	0	37	0.0	-14.78	314.26	-0.32	-15.10
CSCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715503	0	32	0.0	-11.49	280.75	1.66	-9.83
COCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715504	0	38	0.0	-11.38	312.67	1.06	-10.32
CC(C)N1C=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715505	0	38	0.0	-14.49	317.51	1.78	-12.71
CC1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715506	0	31	0.0	-15.22	271.98	-1.75	-16.97
CN1N=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715507	0	31	0.0	-14.25	265.77	1.04	-13.21
C=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C(=O)OCC	REAL250004715508	0	35	0.0	-13.02	300.48	2.37	-10.65
CC1(CN2C(=O)[C@H]3CCCN3S2(=O)=O)COC1	REAL250004715509	0	33	0.0	-10.32	265.52	-0.02	-10.34
CCSCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715510	0	32	0.0	-9.93	280.87	1.76	-8.17
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCOC1	REAL250004715511	0	33	0.0	-11.34	263.61	-0.03	-11.37
CC(C)OCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715512	0	38	0.0	-11.35	311.81	1.21	-10.14
CC1=CC=CC(C)=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715513	0	38	0.0	-9.55	294.22	3.78	-5.77
CON(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715514	0	33	0.0	-15.00	284.77	-0.75	-15.75
CC1=CSC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715515	0	31	0.0	-12.58	281.08	0.42	-12.16
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004715516	0	36	0.0	-10.49	282.92	0.43	-10.06
CN1C=C(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=N1	REAL250004715517	0	34	0.0	-17.95	300.13	0.59	-17.36
CCC1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715518	0	34	0.0	-14.80	293.47	-0.97	-15.77
CCOC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715520	0	31	0.0	-13.98	270.78	0.85	-13.13
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CCCC1	REAL250004715521	0	37	0.0	-16.19	302.20	2.51	-13.68
COC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715522	0	35	0.0	-13.38	301.75	-0.66	-14.04
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCCCCCO	REAL250004715523	0	41	0.0	-12.17	333.42	0.22	-11.95
CCOCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715524	0	35	0.0	-11.43	291.54	0.46	-10.97
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCCC1	REAL250004715525	0	38	0.0	-9.49	300.21	3.03	-6.46
COCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715526	0	36	0.0	-13.39	301.31	-0.32	-13.71
CC(C)(C#N)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715527	0	38	0.0	-12.95	312.22	2.51	-10.44
CS(=O)(=O)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715528	0	34	0.0	-22.26	299.64	-2.02	-24.28
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1(CO)COC1	REAL250004715529	0	34	0.0	-11.40	269.28	-3.20	-14.60
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCOC1	REAL250004715530	0	36	0.0	-11.13	283.75	0.43	-10.70
CCC1=NOC(C)=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715531	0	37	0.0	-11.86	302.79	2.26	-9.60
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NN1C	REAL250004715532	0	35	0.0	-15.22	296.79	0.86	-14.36
COCCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715533	0	34	0.0	-16.31	292.31	-0.31	-16.62
O=C1OCCC1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715534	0	35	0.0	-16.55	291.15	1.53	-15.02
COC1=NC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715535	0	35	0.0	-12.78	293.98	0.76	-12.02
CSCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715536	0	32	0.0	-11.49	280.75	1.66	-9.83
CC(C)(C)OCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715538	0	41	0.0	-11.22	325.84	1.60	-9.62
N#CC1(CN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715539	0	30	0.0	-16.07	263.08	1.37	-14.70
CN1N=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715540	0	32	0.0	-12.53	268.45	0.41	-12.12
CC1=NC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715541	0	31	0.0	-11.72	281.28	0.64	-11.08
COC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CC=N1	REAL250004715542	0	35	0.0	-13.04	301.57	-0.60	-13.64
COCC#CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715543	0	31	0.0	-14.21	275.90	0.21	-14.00
CN(C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715544	0	36	0.0	-17.58	298.87	0.80	-16.78
COCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715545	0	36	0.0	-13.39	301.31	-0.32	-13.71
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004715546	0	28	0.0	-12.26	259.37	-0.17	-12.43
N#CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CC=N1	REAL250004715547	0	32	0.0	-14.49	290.33	1.22	-13.27
CCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715548	0	40	0.0	-9.59	322.00	3.55	-6.04
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004715549	0	36	0.0	-18.83	298.71	0.66	-18.17
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)NCC1CC1	REAL250004715550	0	36	0.0	-17.95	306.17	-0.17	-18.12
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=C(C2CC2)ON=C1	REAL250004715551	0	35	0.0	-14.18	302.06	2.66	-11.52
COC(=O)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715552	0	34	0.0	-15.33	291.47	1.24	-14.09
CN(C)C(=O)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715553	0	36	0.0	-14.07	298.67	0.48	-13.59
CC1=CC(F)=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715554	0	35	0.0	-12.20	295.28	3.58	-8.62
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715555	0	32	0.0	-10.41	280.84	2.76	-7.65
CC1=CC=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715556	0	34	0.0	-12.27	279.90	1.55	-10.72
CC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715557	0	30	0.0	-15.05	275.69	-0.50	-15.55
O=C1[C@H]2CCCN2S(=O)(=O)N1CN1CCCCC1=O	REAL250004715558	0	36	0.0	-14.84	289.34	1.10	-13.74
O=C1[C@H]2CCCN2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004715559	0	33	0.0	-11.35	270.69	0.99	-10.36
CC(C)COC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715560	0	37	0.0	-13.63	312.38	2.32	-11.31
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004715561	0	35	0.0	-11.41	302.42	3.51	-7.90
CC(C)(C)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715562	0	38	0.0	-11.33	302.06	1.46	-9.87
CC(C)C1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=CO1	REAL250004715563	0	37	0.0	-12.85	302.33	-0.31	-13.16
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004715564	0	36	0.0	-12.58	307.25	0.02	-12.56
CC1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715565	0	31	0.0	-12.53	281.20	0.62	-11.91
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715566	0	33	0.0	-12.12	295.25	3.08	-9.04
O=C1[C@H]2CCCN2S(=O)(=O)N1CCN1C=CC=CC1=O	REAL250004715567	0	35	0.0	-20.25	299.72	1.76	-18.49
CC1=CC=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715568	0	33	0.0	-15.11	286.23	0.56	-14.55
CN1C=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=N1	REAL250004715569	0	31	0.0	-17.48	271.23	-0.81	-18.29
C=CCCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715570	0	34	0.0	-16.30	292.95	1.94	-14.36
CC1=NOC(C)=C1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715571	0	37	0.0	-12.52	313.21	2.22	-10.30
COC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715572	0	36	0.0	-12.60	303.74	1.99	-10.61
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=C1	REAL250004715573	0	32	0.0	-13.64	290.28	1.27	-12.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004715574	0	35	0.0	-15.02	303.59	-0.15	-15.17
C=CCCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715575	0	34	0.0	-16.30	292.95	1.94	-14.36
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CCOC1	REAL250004715576	0	35	0.0	-18.60	293.02	-0.09	-18.69
CC1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715577	0	41	0.0	-9.23	313.73	3.39	-5.84
CC1CCCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715578	0	41	0.0	-9.21	312.87	3.45	-5.76
CC(C)(O)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715579	0	35	0.0	-10.53	284.40	-1.55	-12.08
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCOC1	REAL250004715580	0	33	0.0	-11.34	263.61	-0.03	-11.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCCCC1	REAL250004715582	0	41	0.0	-9.12	303.38	3.18	-5.94
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCC1CC1	REAL250004715583	0	36	0.0	-11.68	299.44	1.91	-9.77
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004715584	0	31	0.0	-11.36	275.84	0.97	-10.39
COC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715585	0	36	0.0	-11.40	303.93	1.99	-9.41
CC(C)(O)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715586	0	35	0.0	-10.53	284.40	-1.55	-12.08
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1C	REAL250004715587	0	38	0.0	-10.83	312.66	3.89	-6.94
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004715588	0	35	0.0	-12.10	301.38	3.48	-8.62
CC1=CC=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715589	0	34	0.0	-12.80	290.89	1.53	-11.27
O=C1[C@H]2CCCN2S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004715590	0	34	0.0	-14.11	302.19	4.18	-9.93
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCCO1	REAL250004715591	0	36	0.0	-11.08	292.43	0.76	-10.32
CC(C)(C)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715592	0	40	0.0	-9.47	312.77	2.89	-6.58
N#CC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715593	0	33	0.0	-13.69	282.07	2.92	-10.77
COC(C)(C)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715594	0	38	0.0	-10.74	299.30	0.49	-10.25
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004715595	0	32	0.0	-15.54	280.70	0.69	-14.85
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004715596	0	35	0.0	-9.34	275.04	2.21	-7.13
CCC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715597	0	38	0.0	-11.56	306.56	4.27	-7.29
CC(C)(C)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715598	0	37	0.0	-9.37	291.26	2.09	-7.28
CC1=CC(F)=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715599	0	35	0.0	-12.20	295.28	3.58	-8.62
CCC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715600	0	38	0.0	-10.38	317.14	4.12	-6.26
CC1=CC=C(F)C=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715601	0	35	0.0	-13.65	295.28	3.57	-10.08
CN1N=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715602	0	32	0.0	-12.53	268.45	0.41	-12.12
CC(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715603	0	33	0.0	-16.00	279.54	1.23	-14.77
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1OCCO1	REAL250004715604	0	34	0.0	-12.85	283.96	-0.70	-13.55
CC(C)SCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715605	0	35	0.0	-9.95	298.98	2.40	-7.55
CC(C)(C)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715606	0	40	0.0	-9.47	312.77	2.89	-6.58
COC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=N1	REAL250004715607	0	34	0.0	-15.71	296.72	-1.98	-17.69
O=C1NCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715608	0	31	0.0	-21.39	265.69	-2.82	-24.21
CC(C#N)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715609	0	33	0.0	-16.71	287.06	0.89	-15.82
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C(F)F	REAL250004715610	0	27	0.0	-16.59	250.41	0.06	-16.53
CC1=NOC(C)=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715611	0	34	0.0	-12.09	281.54	1.52	-10.57
COC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715612	0	37	0.0	-14.28	304.14	0.05	-14.23
CC(C)(C)SCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715613	0	38	0.0	-9.82	315.74	2.87	-6.95
CN1C=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715614	0	32	0.0	-15.14	277.30	0.40	-14.74
C=CCN1CCC(N2C(=O)[C@H]3CCCN3S2(=O)=O)C1=O	REAL250004715615	0	37	0.0	-17.09	309.03	1.01	-16.08
C=CCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715616	0	38	0.0	-9.90	313.31	3.33	-6.57
O=C(CC1CC1)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715617	0	34	0.0	-15.59	289.42	2.16	-13.43
CC(C)N1N=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715618	0	37	0.0	-13.48	302.98	2.75	-10.73
CC(C)CC(C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715619	0	40	0.0	-9.14	308.84	3.20	-5.94
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CCC1	REAL250004715620	0	34	0.0	-16.03	283.93	1.90	-14.13
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1CCCC1	REAL250004715621	0	39	0.0	-11.12	312.14	2.53	-8.59
COC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715622	0	37	0.0	-14.28	304.14	0.05	-14.23
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004715623	0	31	0.0	-11.91	275.81	0.94	-10.97
CC(C)(C#N)CCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715624	0	41	0.0	-14.94	333.52	3.29	-11.65
CC1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715625	0	36	0.0	-12.03	290.65	1.37	-10.66
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CCCC1	REAL250004715626	0	37	0.0	-16.19	302.20	2.51	-13.68
COCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715627	0	31	0.0	-19.74	271.33	-0.03	-19.77
CC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715628	0	30	0.0	-14.88	266.16	-1.69	-16.57
CCCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715629	0	43	0.0	-9.58	343.50	4.33	-5.25
COCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715630	0	36	0.0	-13.39	301.31	-0.32	-13.71
CC1=NC(C)=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715631	0	34	0.0	-14.64	289.55	-1.17	-15.81
CCCN1N=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715632	0	37	0.0	-14.41	308.42	2.54	-11.87
CC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715633	0	30	0.0	-16.95	266.69	-4.36	-21.31
CC1(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715634	0	34	0.0	-14.55	287.01	1.77	-12.78
CCN1N=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715635	0	34	0.0	-14.81	286.85	1.78	-13.03
CN1N=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715636	0	30	0.0	-16.31	266.20	-1.53	-17.84
CC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715637	0	36	0.0	-14.48	295.53	1.62	-12.86
COCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715638	0	35	0.0	-10.79	291.18	0.28	-10.51
CC(C)(C#N)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715639	0	35	0.0	-14.01	290.53	1.71	-12.30
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCCF	REAL250004715640	0	31	0.0	-10.71	264.09	1.35	-9.36
CC(C)SCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715641	0	35	0.0	-9.95	298.98	2.40	-7.55
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004715642	0	27	0.0	-12.58	253.35	-0.67	-13.25
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004715643	0	27	0.0	-15.03	253.21	-0.93	-15.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCCCF	REAL250004715644	0	34	0.0	-11.43	285.59	2.13	-9.30
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CN=CC=N1	REAL250004715645	0	32	0.0	-16.12	286.35	-0.78	-16.90
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004715646	0	37	0.0	-13.22	295.44	1.89	-11.33
CN1N=NC=C1C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715647	0	33	0.0	-17.68	290.39	-0.78	-18.46
CN1N=CC(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715648	0	33	0.0	-16.66	294.83	-0.99	-17.65
CCOC1CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715649	0	39	0.0	-10.43	317.43	1.69	-8.74
CCOC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715650	0	31	0.0	-13.98	270.78	0.85	-13.13
CC1(C)OCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715651	0	37	0.0	-12.10	302.74	0.48	-11.62
CCN1N=NC(C)=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715652	0	37	0.0	-13.50	304.23	0.54	-12.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004715653	0	27	0.0	-12.71	252.29	-1.37	-14.08
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CON=C1	REAL250004715654	0	31	0.0	-12.55	271.06	0.85	-11.70
CCN1N=C(C)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715655	0	37	0.0	-13.77	311.28	0.28	-13.49
CC1=CC=C(C)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715656	0	38	0.0	-12.14	310.29	4.18	-7.96
COC1=CC=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715657	0	34	0.0	-13.95	296.88	-1.59	-15.54
COC(=O)C(C)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715658	0	37	0.0	-15.13	308.94	1.73	-13.40
CCCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715659	0	35	0.0	-16.82	296.06	-0.96	-17.78
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004715660	0	29	0.0	-9.96	264.50	1.64	-8.32
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1=CON=C1	REAL250004715661	0	34	0.0	-14.11	292.40	1.63	-12.48
CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715662	0	34	0.0	-13.14	291.00	1.48	-11.66
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004715663	0	39	0.0	-9.56	311.95	3.69	-5.87
C=CCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715664	0	35	0.0	-9.79	291.82	2.55	-7.24
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004715665	0	29	0.0	-9.86	266.92	1.27	-8.59
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004715666	0	31	0.0	-15.27	275.96	0.80	-14.47
CC(=O)CCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715667	0	39	0.0	-15.59	323.70	2.68	-12.91
CCC1=NC(C)=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715668	0	37	0.0	-14.37	311.00	-0.41	-14.78
N#CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715669	0	33	0.0	-13.35	295.08	3.07	-10.28
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715670	0	30	0.0	-11.97	285.51	2.33	-9.64
CC1=NON=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715671	0	30	0.0	-15.19	262.20	-0.80	-15.99
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CO1	REAL250004715672	0	31	0.0	-14.39	271.98	-1.97	-16.36
CC1=NOC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715673	0	31	0.0	-13.21	270.01	0.91	-12.30
O=C1NCCC1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715674	0	36	0.0	-15.88	296.37	-1.25	-17.13
CCC1=NOC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715675	0	34	0.0	-12.90	291.49	1.64	-11.26
C=CCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715676	0	33	0.0	-11.85	280.59	0.95	-10.90
CCC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=C1	REAL250004715677	0	37	0.0	-12.45	312.33	2.27	-10.18
CC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)SN=N1	REAL250004715678	0	30	0.0	-12.24	268.66	-0.05	-12.29
O=C1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715679	0	32	0.0	-18.49	272.45	1.04	-17.45
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NC=N1	REAL250004715680	0	33	0.0	-13.48	286.06	1.28	-12.20
CN1N=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715681	0	31	0.0	-14.44	271.29	-1.11	-15.55
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004715682	0	27	0.0	-15.03	253.21	-0.93	-15.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004715683	0	32	0.0	-11.34	275.95	1.91	-9.43
CC(C)(C)CC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715684	0	39	0.0	-15.14	311.86	2.50	-12.64
CC(C)C1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CO1	REAL250004715685	0	37	0.0	-13.83	314.14	-0.60	-14.43
CC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)SC=N1	REAL250004715686	0	31	0.0	-11.82	275.11	0.47	-11.35
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1CCC1	REAL250004715687	0	36	0.0	-11.45	294.85	1.77	-9.68
CC(=O)C1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715688	0	33	0.0	-14.15	295.34	0.73	-13.42
CCCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715689	0	33	0.0	-16.34	280.14	1.38	-14.96
CCC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715690	0	39	0.0	-15.75	309.92	2.12	-13.63
CN1N=NC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715691	0	31	0.0	-14.58	262.79	-0.79	-15.37
CN(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715692	0	32	0.0	-18.89	270.54	-0.67	-19.56
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004715693	0	28	0.0	-14.55	249.56	0.01	-14.54
CC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715694	0	31	0.0	-13.20	271.35	0.87	-12.33
CN1N=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715695	0	31	0.0	-14.44	271.29	-1.11	-15.55
CC(C)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715696	0	37	0.0	-9.60	296.58	2.49	-7.11
COC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715697	0	32	0.0	-14.26	282.51	-1.73	-15.99
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004715698	0	39	0.0	-9.56	311.95	3.69	-5.87
CC1(C)CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715699	0	41	0.0	-9.07	314.63	3.66	-5.41
CC1(C)CCC(N2C(=O)[C@H]3CCCN3S2(=O)=O)C1=O	REAL250004715700	0	37	0.0	-13.74	298.74	1.70	-12.04
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1(O)CCC1	REAL250004715701	0	36	0.0	-11.06	292.05	-0.69	-11.75
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004715702	0	38	0.0	-12.11	310.31	4.18	-7.93
CCC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715703	0	39	0.0	-15.75	309.92	2.12	-13.63
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC(F)(F)F	REAL250004715704	0	31	0.0	-12.01	275.64	1.59	-10.42
CCC(CN1C(=O)[C@H]2CCCN2S1(=O)=O)OC	REAL250004715705	0	35	0.0	-10.76	283.54	0.21	-10.55
COC(CC(C)C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715706	0	41	0.0	-10.29	323.93	1.46	-8.83
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCC1CCC1	REAL250004715707	0	39	0.0	-11.36	315.92	2.49	-8.87
O=C1[C@H]2CCCN2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004715708	0	33	0.0	-11.08	273.63	-1.67	-12.75
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CCCC1	REAL250004715709	0	33	0.0	-9.62	273.52	2.36	-7.26
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1CCOC1	REAL250004715710	0	39	0.0	-11.52	311.66	1.23	-10.29
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004715711	0	38	0.0	-12.11	310.31	4.18	-7.93
CC(C)(CCN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715712	0	41	0.0	-9.37	314.95	3.34	-6.03
CN1N=CC=C1C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715713	0	34	0.0	-17.85	295.47	0.56	-17.29
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CS1	REAL250004715714	0	32	0.0	-10.21	286.45	2.44	-7.77
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004715715	0	27	0.0	-12.71	252.29	-1.37	-14.08
O=C1[C@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004715716	0	26	0.0	-9.47	258.03	1.33	-8.14
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004715718	0	27	0.0	-12.58	253.35	-0.67	-13.25
O=C1[C@H]2CCCN2S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004715719	0	29	0.0	-12.70	272.63	1.05	-11.65
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NN2CCCC2=C1	REAL250004715720	0	36	0.0	-17.20	301.12	1.19	-16.01
CC(C)(O)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715721	0	35	0.0	-10.53	284.40	-1.55	-12.08
CN1C=C(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=N1	REAL250004715722	0	33	0.0	-17.79	295.48	-0.81	-18.60
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCCO	REAL250004715723	0	33	0.0	-14.13	279.13	-2.74	-16.87
C=C(Cl)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715724	0	26	0.0	-10.56	240.57	0.85	-9.71
CCC(CC(F)F)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715725	0	37	0.0	-10.83	288.90	2.29	-8.54
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CN=CS1	REAL250004715726	0	28	0.0	-11.37	259.35	-0.08	-11.45
CCC(CC)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715727	0	37	0.0	-9.22	286.13	2.18	-7.04
CCC(C)(C)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715728	0	40	0.0	-9.30	305.47	2.59	-6.71
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCCCO1	REAL250004715729	0	39	0.0	-10.80	310.68	1.57	-9.23
CC(C)(C)SCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715730	0	38	0.0	-9.82	315.74	2.87	-6.95
O=C1[C@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004715731	0	26	0.0	-9.47	258.03	1.33	-8.14
CC(=O)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715732	0	31	0.0	-13.24	268.88	1.11	-12.13
CC(C)C(O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715733	0	35	0.0	-10.77	279.34	-0.60	-11.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1COCOC1	REAL250004715734	0	34	0.0	-12.36	274.96	-1.05	-13.41
CN1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1=O	REAL250004715735	0	36	0.0	-17.90	291.55	1.54	-16.36
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NC(C)=N1	REAL250004715736	0	36	0.0	-13.54	307.74	1.23	-12.31
CC1CCCCC1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715737	0	41	0.0	-9.14	308.74	3.28	-5.86
CC(C)CC(=O)OCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715738	0	37	0.0	-13.33	301.65	2.20	-11.13
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004715739	0	28	0.0	-12.08	259.38	0.51	-11.57
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1CCC1	REAL250004715741	0	38	0.0	-9.60	305.72	3.29	-6.31
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004715742	0	28	0.0	-12.08	259.38	0.51	-11.57
CCCC(C)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715743	0	43	0.0	-9.53	336.30	3.90	-5.63
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004715744	0	35	0.0	-14.25	301.67	2.35	-11.90
CC1(C)CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715745	0	38	0.0	-9.44	302.44	2.85	-6.59
CCOC(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715746	0	39	0.0	-10.42	319.74	2.04	-8.38
C#CCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715747	0	31	0.0	-13.81	273.47	0.92	-12.89
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC=CC1	REAL250004715748	0	33	0.0	-9.57	267.48	2.35	-7.22
CC(C)=CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715749	0	35	0.0	-9.60	287.62	2.40	-7.20
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCC1	REAL250004715750	0	35	0.0	-9.51	284.18	2.51	-7.00
CC1(CN2C(=O)[C@H]3CCCN3S2(=O)=O)COC1	REAL250004715751	0	33	0.0	-10.32	265.52	-0.02	-10.34
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715752	0	31	0.0	-13.79	271.35	0.83	-12.96
CC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715753	0	30	0.0	-15.05	275.69	-0.50	-15.55
CC1=NC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715754	0	31	0.0	-14.27	271.98	-1.73	-16.00
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC2CC2C1	REAL250004715755	0	36	0.0	-9.47	285.77	2.90	-6.57
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=COC=C1	REAL250004715757	0	31	0.0	-20.66	278.47	0.81	-19.85
CC1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715758	0	31	0.0	-15.22	271.98	-1.75	-16.97
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004715759	0	35	0.0	-14.55	303.48	-0.40	-14.95
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NN=CS1	REAL250004715760	0	27	0.0	-14.74	253.81	-1.22	-15.96
COC(=O)CCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715761	0	37	0.0	-13.54	312.96	2.02	-11.52
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004715762	0	31	0.0	-12.86	275.78	0.87	-11.99
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004715763	0	35	0.0	-11.75	289.47	2.42	-9.33
O=C1[C@H]2CCCN2S(=O)(=O)N1COC1CCCCC1	REAL250004715764	0	39	0.0	-10.36	305.75	0.97	-9.39
O=C1[C@H]2CCCN2S(=O)(=O)N1COC1CCOCC1	REAL250004715765	0	37	0.0	-12.06	290.64	-1.50	-13.56
CC(C)SCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715766	0	32	0.0	-9.98	275.44	1.51	-8.47
CC1OCCC1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715767	0	36	0.0	-10.64	285.44	0.43	-10.21
CC1(C)COC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715768	0	39	0.0	-11.36	310.68	1.16	-10.20
CC1=NC=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715769	0	33	0.0	-13.41	274.18	-0.32	-13.73
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1F	REAL250004715770	0	35	0.0	-11.22	300.97	3.40	-7.82
COC1CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715771	0	36	0.0	-11.89	295.49	0.74	-11.15
CC(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C(C)(C)C	REAL250004715772	0	40	0.0	-9.03	297.92	2.33	-6.70
CC1(C)COC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715773	0	39	0.0	-11.36	310.68	1.16	-10.20
CC(C(=O)C(C)(C)C)N1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715774	0	39	0.0	-12.26	307.89	3.15	-9.11
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1CC1	REAL250004715775	0	35	0.0	-9.91	289.32	2.78	-7.13
CCC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715776	0	38	0.0	-10.25	317.33	4.13	-6.12
CC1=NOC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715777	0	31	0.0	-13.21	270.01	0.91	-12.30
CC(C)C(O)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715778	0	38	0.0	-10.20	303.02	-0.52	-10.72
CC1=NSC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715779	0	31	0.0	-11.92	280.98	1.10	-10.82
O=C1OCCN1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715781	0	34	0.0	-19.70	290.95	-0.15	-19.85
O=C1[C@H]2CCCN2S(=O)(=O)N1CCN1C=NN=N1	REAL250004715782	0	30	0.0	-16.70	265.59	-0.16	-16.86
CN(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715783	0	32	0.0	-18.89	270.54	-0.67	-19.56
CC(C)C(=O)N(C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715784	0	38	0.0	-14.83	303.13	1.03	-13.80
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NOCC1	REAL250004715785	0	30	0.0	-17.75	259.33	-0.50	-18.25
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715786	0	30	0.0	-14.07	276.58	1.37	-12.70
CC1=CON=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715787	0	31	0.0	-13.28	267.41	0.78	-12.50
CN(C)C(=O)OCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715788	0	33	0.0	-15.63	277.19	-0.51	-16.14
O=C(OCN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715789	0	32	0.0	-14.19	273.95	1.77	-12.42
CC(F)(F)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715790	0	34	0.0	-13.09	290.12	2.11	-10.98
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC12CCOC2	REAL250004715791	0	37	0.0	-11.33	302.22	1.10	-10.23
O=C1[C@H]2CCCN2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004715792	0	39	0.0	-9.70	321.35	4.25	-5.45
CC1=NC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715793	0	31	0.0	-11.72	281.28	0.64	-11.08
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1CC1	REAL250004715795	0	33	0.0	-12.08	278.20	1.12	-10.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CC=NS1	REAL250004715796	0	31	0.0	-12.07	280.73	1.26	-10.81
N#CC1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715797	0	39	0.0	-13.77	312.81	3.07	-10.70
CC(F)(F)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715798	0	34	0.0	-13.09	290.12	2.11	-10.98
CC(F)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715799	0	31	0.0	-11.03	263.37	1.28	-9.75
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1(Cl)CC1	REAL250004715800	0	31	0.0	-12.92	285.13	1.77	-11.15
CN1C=CN=C1C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715801	0	34	0.0	-16.01	295.44	1.30	-14.71
COCC(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C(C)C	REAL250004715802	0	41	0.0	-10.52	310.49	1.47	-9.05
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C(C)N=N1	REAL250004715803	0	36	0.0	-15.79	300.16	1.35	-14.44
CCOCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715804	0	39	0.0	-13.32	323.24	0.60	-12.72
CCC1=NC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715805	0	34	0.0	-13.72	293.32	-0.97	-14.69
CC1=CC(C)=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715806	0	37	0.0	-13.34	312.65	2.13	-11.21
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1CCOC1	REAL250004715807	0	37	0.0	-13.74	302.95	-0.10	-13.84
CCC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C(C)=NO1	REAL250004715808	0	37	0.0	-11.77	303.01	2.30	-9.47
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004715809	0	28	0.0	-12.41	259.04	-0.31	-12.72
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004715810	0	42	0.0	-9.33	323.99	4.08	-5.25
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004715811	0	29	0.0	-9.96	264.50	1.64	-8.32
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCOC1CCC1	REAL250004715812	0	39	0.0	-11.78	318.87	1.86	-9.92
C=C(C)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715813	0	35	0.0	-9.99	291.67	2.42	-7.57
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004715814	0	35	0.0	-10.89	302.36	3.52	-7.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCCCC1CC1	REAL250004715815	0	41	0.0	-9.84	332.26	4.34	-5.50
CC1=CON=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715816	0	31	0.0	-13.28	267.41	0.78	-12.50
CC1=NC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=N1	REAL250004715817	0	33	0.0	-12.82	286.05	0.67	-12.15
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1CF	REAL250004715818	0	35	0.0	-12.91	295.25	3.67	-9.24
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC(F)F	REAL250004715819	0	29	0.0	-11.58	257.21	-0.16	-11.74
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1CC1	REAL250004715820	0	33	0.0	-12.08	278.20	1.12	-10.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NON=C1	REAL250004715821	0	27	0.0	-15.54	246.06	-1.29	-16.83
C#CCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715822	0	39	0.0	-11.20	327.78	4.07	-7.13
CC1=CN(C)N=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715823	0	35	0.0	-14.44	293.34	1.08	-13.36
CC(C)C1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715824	0	37	0.0	-14.78	314.26	-0.32	-15.10
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004715826	0	35	0.0	-13.12	301.56	2.50	-10.62
CN1C=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715827	0	32	0.0	-15.14	277.30	0.40	-14.74
NC(=O)NC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715828	0	30	0.0	-27.49	266.72	-3.74	-31.23
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC=CCC1	REAL250004715829	0	39	0.0	-9.52	299.03	3.22	-6.30
CCC(C)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715830	0	37	0.0	-9.52	293.46	2.37	-7.15
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)CO1	REAL250004715831	0	33	0.0	-12.56	281.26	1.02	-11.54
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1C	REAL250004715832	0	38	0.0	-10.83	312.66	3.89	-6.94
CCN1N=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715833	0	35	0.0	-14.95	294.71	1.15	-13.80
CC(C)C1=NOC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715835	0	37	0.0	-12.81	311.83	2.20	-10.61
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC12CC2	REAL250004715836	0	33	0.0	-9.90	278.65	2.73	-7.17
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004715837	0	32	0.0	-15.54	280.70	0.69	-14.85
O=C1[C@H]2CCCN2S(=O)(=O)N1CC#CC1CC1	REAL250004715838	0	31	0.0	-12.18	274.05	2.72	-9.46
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC(F)C1	REAL250004715839	0	35	0.0	-10.93	279.76	2.64	-8.29
CCC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715840	0	34	0.0	-13.95	292.97	1.59	-12.36
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715841	0	33	0.0	-12.12	268.41	0.85	-11.27
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CC(=O)N1	REAL250004715842	0	34	0.0	-18.46	295.54	-0.67	-19.13
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=C1	REAL250004715843	0	32	0.0	-13.64	290.28	1.27	-12.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CC#CC1=CC=CS1	REAL250004715844	0	31	0.0	-14.32	292.24	3.26	-11.06
COC(=O)N(C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715845	0	33	0.0	-14.25	280.84	-0.31	-14.56
O=C1[C@H]2CCCN2S(=O)(=O)N1C[C@H]1COCCO1	REAL250004715846	0	34	0.0	-12.43	277.26	-0.28	-12.71
O=C1[C@H]2CCCN2S(=O)(=O)N1COCC1CCCO1	REAL250004715848	0	37	0.0	-11.86	298.40	-1.00	-12.86
O=C1[C@H]2CCCN2S(=O)(=O)N1COCC(F)F	REAL250004715849	0	29	0.0	-14.45	257.02	-1.37	-15.82
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC(F)CC1	REAL250004715850	0	38	0.0	-10.52	299.04	2.86	-7.66
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004715851	0	31	0.0	-15.27	275.96	0.80	-14.47
O=C1[C@H]2CCCN2S(=O)(=O)N1CC#CC1CCCCC1	REAL250004715852	0	40	0.0	-12.07	326.17	4.45	-7.62
CC(=O)OCC#CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715853	0	33	0.0	-15.85	299.25	2.13	-13.72
CC1=CC=CC=C1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715854	0	38	0.0	-10.19	311.29	3.92	-6.27
C[C@@H]1CCC[C@H]1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715855	0	38	0.0	-9.12	293.61	3.15	-5.97
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CS1	REAL250004715856	0	31	0.0	-12.74	281.15	0.40	-12.34
C=CCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715857	0	33	0.0	-11.85	280.59	0.95	-10.90
CC(=O)CCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715858	0	36	0.0	-13.80	302.10	1.90	-11.90
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCCC1CC1	REAL250004715859	0	38	0.0	-9.80	310.82	3.56	-6.24
CC1(CCN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715860	0	35	0.0	-9.71	284.13	2.33	-7.38
C#CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715861	0	31	0.0	-16.61	280.34	-1.22	-17.83
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC(F)C1	REAL250004715862	0	32	0.0	-10.33	268.50	1.86	-8.47
CC(=O)CCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715863	0	37	0.0	-14.96	312.46	1.06	-13.90
C#CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715864	0	31	0.0	-16.61	280.34	-1.22	-17.83
N#CC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=CS1	REAL250004715865	0	30	0.0	-13.41	275.44	2.05	-11.36
CCC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715866	0	34	0.0	-13.95	292.97	1.59	-12.36
CC1(C)CCOC1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715867	0	39	0.0	-11.74	303.39	1.47	-10.27
CC(CC(F)F)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715868	0	34	0.0	-11.23	279.20	1.83	-9.40
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C(F)=C1	REAL250004715869	0	35	0.0	-12.10	294.78	3.60	-8.50
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCC(F)C1	REAL250004715870	0	38	0.0	-10.84	298.29	2.90	-7.94
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715871	0	30	0.0	-15.43	266.15	-1.78	-17.21
NC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715872	0	29	0.0	-17.08	259.99	-6.98	-24.06
N#CC1(OCCN2C(=O)[C@H]3CCCN3S2(=O)=O)CCC1	REAL250004715873	0	37	0.0	-13.49	312.58	1.84	-11.65
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1C=CCC1	REAL250004715874	0	33	0.0	-9.57	268.06	2.14	-7.43
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NC=CC=C1F	REAL250004715875	0	31	0.0	-13.64	273.07	0.95	-12.69
CC1=CC(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715876	0	33	0.0	-15.57	294.87	0.96	-14.61
CC1=C(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)OC=N1	REAL250004715877	0	33	0.0	-17.33	290.47	-1.78	-19.11
CC1=NOC=C1C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715878	0	33	0.0	-19.62	292.40	0.92	-18.70
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC(=O)NC1	REAL250004715879	0	36	0.0	-14.64	287.44	-0.77	-15.41
C[C@@H]1CCO[C@@H]1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715880	0	36	0.0	-11.78	283.82	0.88	-10.90
CCCN1C=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715881	0	38	0.0	-14.61	320.33	2.02	-12.59
N#CC(OCCN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715882	0	37	0.0	-16.17	319.34	2.40	-13.77
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=CN=C1	REAL250004715883	0	33	0.0	-17.41	290.16	0.92	-16.49
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCCCO1	REAL250004715884	0	39	0.0	-10.90	300.46	2.30	-8.60
C=C(Cl)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715885	0	32	0.0	-10.91	287.34	2.30	-8.61
CC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N(C)N=C1	REAL250004715886	0	35	0.0	-12.09	282.94	0.98	-11.11
C[C@@H]1[C@@H](CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1(F)F	REAL250004715887	0	32	0.0	-12.49	278.24	2.00	-10.49
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CC2CCC1C2	REAL250004715888	0	42	0.0	-9.39	320.76	3.98	-5.41
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004715889	0	35	0.0	-16.95	300.95	0.71	-16.24
CC1=CC=C(F)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715890	0	35	0.0	-11.93	294.69	3.59	-8.34
CC(=O)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715892	0	29	0.0	-12.55	260.58	-0.32	-12.87
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC1(F)F	REAL250004715893	0	29	0.0	-13.11	258.32	1.38	-11.73
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1C=CCCC1	REAL250004715894	0	36	0.0	-9.50	285.19	2.68	-6.82
O=C1[C@H]2CCCN2S(=O)(=O)N1CC=C1CCOCC1	REAL250004715895	0	37	0.0	-11.24	298.43	1.15	-10.09
CC1=NN(C)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715896	0	35	0.0	-13.07	290.44	1.00	-12.07
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CC=C1F	REAL250004715897	0	35	0.0	-10.48	300.96	3.39	-7.09
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSN=C1	REAL250004715898	0	28	0.0	-11.59	259.02	0.33	-11.26
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004715899	0	39	0.0	-9.42	311.34	3.59	-5.83
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004715900	0	36	0.0	-9.70	294.27	3.12	-6.58
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCCCC1	REAL250004715901	0	41	0.0	-9.34	316.70	3.61	-5.73
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCOCC1	REAL250004715902	0	39	0.0	-11.11	308.04	1.22	-9.89
CN1C=NN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715903	0	31	0.0	-17.44	265.26	1.85	-15.59
CCN(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715904	0	35	0.0	-17.47	292.68	0.36	-17.11
CCN(CC)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715905	0	38	0.0	-18.14	312.79	1.27	-16.87
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1CCCC1	REAL250004715906	0	41	0.0	-9.58	321.73	3.82	-5.76
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1C=CCCCC1	REAL250004715907	0	39	0.0	-8.88	292.28	3.07	-5.81
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=NC=C1	REAL250004715908	0	33	0.0	-18.18	290.51	0.96	-17.22
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=COC=N1	REAL250004715909	0	30	0.0	-16.03	273.12	-2.54	-18.57
N#CSCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715910	0	27	0.0	-12.56	259.10	0.55	-12.01
CCC(C)C(=O)OCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715911	0	37	0.0	-13.57	302.23	2.25	-11.32
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1COCCO1	REAL250004715912	0	37	0.0	-11.79	301.40	-0.30	-12.09
CC1(CCCN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715913	0	38	0.0	-9.75	305.62	3.15	-6.60
CC1(C)CC1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715914	0	38	0.0	-9.58	307.66	3.14	-6.44
CCC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715915	0	34	0.0	-13.99	292.99	1.62	-12.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC(CO)CO1	REAL250004715916	0	37	0.0	-14.11	301.84	-2.71	-16.82
CCC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715917	0	33	0.0	-16.36	288.17	-3.61	-19.97
CC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N(C)N=C1	REAL250004715918	0	35	0.0	-12.09	282.94	0.98	-11.11
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004715919	0	36	0.0	-12.15	301.23	3.22	-8.93
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004715920	0	35	0.0	-14.25	301.67	2.35	-11.90
CC1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715921	0	38	0.0	-9.41	295.04	2.88	-6.53
CCOC(=O)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715922	0	35	0.0	-14.09	301.51	1.73	-12.36
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=NC=C1	REAL250004715923	0	33	0.0	-18.18	290.51	0.96	-17.22
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=NOC=C1	REAL250004715924	0	30	0.0	-16.56	272.93	0.13	-16.43
CC1=CN(C)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715925	0	35	0.0	-15.03	291.23	1.79	-13.24
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004715926	0	31	0.0	-12.55	275.56	0.85	-11.70
CC(CCN1C(=O)[C@H]2CCCN2S1(=O)=O)C(F)F	REAL250004715927	0	34	0.0	-11.81	286.18	1.93	-9.88
COCCOCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715928	0	39	0.0	-13.62	325.17	-0.27	-13.89
CCCCC(O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715929	0	38	0.0	-10.58	309.01	-0.42	-11.00
CC1CCOC1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715930	0	39	0.0	-10.90	307.10	1.15	-9.75
CC(C)CCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715931	0	41	0.0	-11.39	328.25	2.46	-8.93
CCCC(CCC)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715932	0	43	0.0	-9.06	329.48	3.73	-5.33
CCC(C)CC(C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715933	0	43	0.0	-9.08	327.22	3.85	-5.23
CCCCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715934	0	36	0.0	-16.35	301.63	2.16	-14.19
CC1=CC=C(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715935	0	34	0.0	-15.34	299.63	1.73	-13.61
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CCCO1	REAL250004715936	0	35	0.0	-19.67	294.83	1.23	-18.44
CC(C)OC(=O)OCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715937	0	35	0.0	-14.59	295.95	1.42	-13.17
C=CCSCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715938	0	30	0.0	-10.25	270.90	1.48	-8.77
CC(C)CSCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715939	0	35	0.0	-10.05	297.19	2.29	-7.76
CCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715940	0	35	0.0	-11.56	289.18	1.17	-10.39
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004715941	0	30	0.0	-13.07	264.21	0.67	-12.40
COC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=N1	REAL250004715942	0	35	0.0	-12.16	301.55	-0.62	-12.78
COC1=CC=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715943	0	35	0.0	-14.05	293.74	1.36	-12.69
CC1=CN=C(F)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715944	0	34	0.0	-14.96	289.74	1.67	-13.29
CC1=CC(F)=NC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715945	0	34	0.0	-15.73	290.44	1.70	-14.03
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004715946	0	28	0.0	-12.26	259.37	-0.17	-12.43
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C(C)O1	REAL250004715947	0	34	0.0	-14.56	289.44	-1.19	-15.75
CC1=NSC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715948	0	30	0.0	-12.64	276.07	-0.03	-12.67
CCCCC(=O)OCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715949	0	37	0.0	-13.82	306.41	2.50	-11.32
CCCC(O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715950	0	35	0.0	-10.62	287.55	-1.20	-11.82
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCCOC1	REAL250004715951	0	39	0.0	-10.47	307.94	1.23	-9.24
CC1CCC(CCN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715952	0	39	0.0	-10.91	313.97	1.56	-9.35
CN1C=C(CCN2C(=O)[C@H]3CCCN3S2(=O)=O)N=N1	REAL250004715953	0	34	0.0	-17.11	292.88	-0.07	-17.18
CC1(C)CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715954	0	36	0.0	-17.76	301.03	0.87	-16.89
C=C1CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715955	0	33	0.0	-9.92	275.47	2.29	-7.63
CC1=NC=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715956	0	33	0.0	-13.41	274.18	-0.32	-13.73
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC=CCCC1	REAL250004715957	0	42	0.0	-9.65	312.29	3.61	-6.04
CC(C)(C)C1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004715958	0	33	0.0	-18.63	287.95	0.17	-18.46
O=C1CCS(=O)(=O)N1CCOC1=CC=C(Cl)C=C1	REAL250004715959	0	30	0.0	-15.40	278.57	3.39	-12.01
CC1=CC=C(OCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004715960	0	33	0.0	-16.84	283.22	3.52	-13.32
CC1=CC=CC(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004715961	0	33	0.0	-16.46	283.25	3.54	-12.92
CC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004715962	0	33	0.0	-15.78	281.40	3.60	-12.18
O=C1CCS(=O)(=O)N1CCOC1=CC=CC(Cl)=C1	REAL250004715963	0	30	0.0	-16.66	278.55	3.37	-13.29
CCOC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004715964	0	35	0.0	-19.77	306.20	3.02	-16.75
O=C1CCS(=O)(=O)N1CC1=COC(C2=CC=CC=C2)=N1	REAL250004715965	0	32	0.0	-18.36	291.18	1.21	-17.15
O=C(CN1C(=O)CCS1(=O)=O)NCC1=CC=CS1	REAL250004715966	0	30	0.0	-19.18	284.66	0.48	-18.70
CCN1C(C)=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C1C	REAL250004715967	0	38	0.0	-21.71	321.72	4.38	-17.33
CC(C#N)(NC(=O)CN1C(=O)CCS1(=O)=O)C1CC1	REAL250004715968	0	34	0.0	-24.49	294.75	0.50	-23.99
CCOC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004715969	0	35	0.0	-19.77	306.20	3.02	-16.75
O=C1CCS(=O)(=O)N1CC1=NC=C(C2=CC=CC=C2)O1	REAL250004715970	0	32	0.0	-20.42	289.37	1.29	-19.13
COC1=CC=C(OCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004715971	0	34	0.0	-17.04	291.34	2.16	-14.88
CC1=CC=C(C)C(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004715972	0	36	0.0	-15.87	302.80	4.26	-11.61
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1[N+](=O)[O-]	REAL250004715973	0	28	0.0	-21.53	253.57	3.48	-18.05
O=C1CCS(=O)(=O)N1CCOC1=CC=CC=C1	REAL250004715974	0	30	0.0	-16.33	261.84	2.87	-13.46
O=C(CN1C(=O)CCS1(=O)=O)C1=CC(F)=CC=C1F	REAL250004715975	0	28	0.0	-21.98	265.78	2.92	-19.06
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C(C)N1C	REAL250004715976	0	35	0.0	-22.16	299.98	3.51	-18.65
CCC1=CC=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004715977	0	36	0.0	-20.61	311.52	2.71	-17.90
O=C1CCS(=O)(=O)N1CC1=NC2=CC=CC=C2S1	REAL250004715978	0	28	0.0	-18.50	266.09	2.24	-16.26
COC(=O)C1=C(C)OC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004715979	0	32	0.0	-17.75	292.10	2.42	-15.33
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1F	REAL250004715980	0	30	0.0	-16.45	267.97	2.20	-14.25
COC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004715981	0	29	0.0	-18.19	272.13	1.71	-16.48
O=C(CN1C(=O)CCS1(=O)=O)NC1=CC=CC(F)=C1	REAL250004715982	0	30	0.0	-23.21	274.76	1.34	-21.87
CC1=CC(C)=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004715983	0	37	0.0	-19.98	309.09	4.67	-15.31
CC1=CC(C)=C(C(=O)CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004715984	0	37	0.0	-17.75	318.24	4.75	-13.00
CC1=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=NO1	REAL250004715985	0	29	0.0	-22.28	264.44	0.45	-21.83
CC(C)(C)NC(=O)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004715986	0	36	0.0	-30.58	303.66	-0.36	-30.94
O=C1CCS(=O)(=O)N1CC1=NN=C(C2=CC=CO2)O1	REAL250004715987	0	28	0.0	-22.12	267.30	-3.24	-25.36
CCCC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004715988	0	37	0.0	-19.23	319.44	5.00	-14.23
COCCCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004715989	0	33	0.0	-21.77	289.46	-1.81	-23.58
CCC1=CC=CC(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004715990	0	36	0.0	-16.30	304.74	4.31	-11.99
O=C1CCS(=O)(=O)N1CCCOC1=CC=C(F)C=C1	REAL250004715991	0	33	0.0	-16.61	292.27	3.20	-13.41
CN1C=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004715992	0	29	0.0	-21.16	264.94	2.56	-18.60
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C2CCCC2=C1	REAL250004715993	0	35	0.0	-20.11	300.62	4.69	-15.42
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004715994	0	23	0.0	-13.93	241.45	2.50	-11.43
O=C1CCS(=O)(=O)N1CC1=COC(C2=CC=CS2)=N1	REAL250004715995	0	29	0.0	-19.04	282.10	0.15	-18.89
O=C(CN1C(=O)CCS1(=O)=O)N1CCNC1=O	REAL250004715996	0	28	0.0	-23.44	250.23	-2.28	-25.72
N#CC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004715997	0	27	0.0	-16.06	253.04	3.20	-12.86
CN(C(=O)CN1C(=O)CCS1(=O)=O)C1CCCCC1	REAL250004715998	0	39	0.0	-20.28	310.42	2.83	-17.45
CCN(C(=O)CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004715999	0	36	0.0	-21.07	309.93	3.79	-17.28
CC1CCCN(C(=O)CN2C(=O)CCS2(=O)=O)C1	REAL250004716000	0	36	0.0	-20.06	293.05	2.07	-17.99
CC1CN(C(=O)CN2C(=O)CCS2(=O)=O)CC(C)O1	REAL250004716001	0	37	0.0	-20.28	305.77	0.54	-19.74
O=C(CN1C(=O)CCS1(=O)=O)N1CCCCC1	REAL250004716002	0	33	0.0	-21.71	271.99	1.49	-20.22
O=C1CCS(=O)(=O)N1CC1=CC=CC(C(F)(F)F)=C1	REAL250004716003	0	29	0.0	-14.24	271.28	3.84	-10.40
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716004	0	34	0.0	-19.90	294.10	4.00	-15.90
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CC(Cl)=C1	REAL250004716005	0	28	0.0	-20.45	271.78	3.29	-17.16
COC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716006	0	32	0.0	-20.55	284.35	2.10	-18.45
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716007	0	28	0.0	-21.08	254.83	2.77	-18.31
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1F	REAL250004716008	0	28	0.0	-23.46	259.62	2.86	-20.60
COC1=CC=C(F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716009	0	30	0.0	-14.22	260.45	3.46	-10.76
CC1=CC=CC(C)=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716010	0	36	0.0	-16.22	303.60	4.38	-11.84
CC(=O)C1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716011	0	35	0.0	-21.08	295.58	5.14	-15.94
N#CC1=CC=C(OCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716012	0	31	0.0	-17.73	282.66	3.28	-14.45
CC1CCCC(C)N1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716013	0	39	0.0	-18.91	297.19	2.24	-16.67
C=CCNC(=O)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716014	0	31	0.0	-30.82	282.65	-0.86	-31.68
CCNC(=O)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716015	0	30	0.0	-31.33	269.84	-1.40	-32.73
O=C(CN1C(=O)CCS1(=O)=O)NC(=O)NC1CC1	REAL250004716016	0	31	0.0	-31.19	279.96	-0.55	-31.74
CC1CCC(NC(=O)CN2C(=O)CCS2(=O)=O)CC1	REAL250004716017	0	39	0.0	-19.13	313.17	2.09	-17.04
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716018	0	27	0.0	-15.51	254.72	3.18	-12.33
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004716019	0	26	0.0	-13.60	250.63	3.30	-10.30
O=C1CCS(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1	REAL250004716020	0	28	0.0	-15.73	260.40	3.49	-12.24
COC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716021	0	32	0.0	-16.95	288.68	3.45	-13.50
COC1=CC=CC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716022	0	32	0.0	-22.80	282.38	3.35	-19.45
CC1=NC2=CC=CC=C2N=C1CN1C(=O)CCS1(=O)=O	REAL250004716023	0	33	0.0	-19.00	281.66	1.79	-17.21
CC1=CC=C(C)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716024	0	32	0.0	-16.33	269.18	4.36	-11.97
O=C1CCS(=O)(=O)N1CC=CC1=CC=CC=C1	REAL250004716025	0	30	0.0	-15.68	265.24	4.09	-11.59
CC(C)C(C)(C#N)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716026	0	36	0.0	-26.18	300.30	0.28	-25.90
CCOC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716027	0	33	0.0	-13.34	273.20	4.34	-9.00
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1C(F)(F)F	REAL250004716028	0	29	0.0	-17.42	262.01	3.94	-13.48
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C=C1Cl	REAL250004716029	0	26	0.0	-12.45	244.02	3.33	-9.12
CCOC1=CC=C(OCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716030	0	37	0.0	-16.84	313.19	3.09	-13.75
CC(C)C(C)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716031	0	35	0.0	-21.09	292.12	0.68	-20.41
O=C(CN1C(=O)CCS1(=O)=O)NCC(F)(F)F	REAL250004716032	0	26	0.0	-19.72	253.61	-1.18	-20.90
CC1=CC=C(C)C(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716033	0	34	0.0	-18.52	292.36	4.14	-14.38
O=C1CCS(=O)(=O)N1CC1=CN2C=C(Cl)C=CC2=N1	REAL250004716034	0	29	0.0	-18.43	278.12	3.80	-14.63
N#CCCN(CCC#N)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716035	0	34	0.0	-29.58	314.06	2.35	-27.23
COC(=O)CNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716036	0	29	0.0	-20.96	267.62	-1.52	-22.48
CC1CCCCN1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716037	0	36	0.0	-20.45	286.43	2.08	-18.37
CC1CCCCC1NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716038	0	39	0.0	-18.99	311.68	2.33	-16.66
C=C(C)CN(CC)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716039	0	36	0.0	-20.86	306.65	2.59	-18.27
CC1=CC=C(CNC(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716040	0	36	0.0	-20.82	315.60	2.05	-18.77
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C(Cl)S1	REAL250004716041	0	25	0.0	-18.33	262.70	2.51	-15.82
O=C1CCS(=O)(=O)N1CC1=NN=C(C2=CC=CC=C2)O1	REAL250004716042	0	31	0.0	-20.85	285.96	-1.22	-22.07
N#CC1(NC(=O)CN2C(=O)CCS2(=O)=O)CCCCC1	REAL250004716043	0	37	0.0	-27.52	307.26	0.79	-26.73
O=C1CCS(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004716044	0	32	0.0	-15.48	277.18	4.33	-11.15
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716045	0	30	0.0	-15.83	261.71	2.12	-13.71
O=C1CCS(=O)(=O)N1CC1=CC=CC2=CC=CC=C21	REAL250004716046	0	32	0.0	-17.74	273.17	5.29	-12.45
CCC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716047	0	34	0.0	-19.33	297.94	4.22	-15.11
N#CC1=C(NC(=O)CN2C(=O)CCS2(=O)=O)SC=C1	REAL250004716048	0	28	0.0	-19.44	278.16	0.76	-18.68
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CC(C)CNC(=O)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716052	0	36	0.0	-30.85	310.22	0.12	-30.73
CCCNC(=O)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716053	0	33	0.0	-31.21	291.34	-0.64	-31.85
COC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716054	0	32	0.0	-20.55	284.35	2.10	-18.45
CCOC(=O)C1=C(CN2C(=O)CCS2(=O)=O)OC=C1	REAL250004716055	0	32	0.0	-18.53	281.46	3.16	-15.37
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CC1=CC(C)=CC(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716057	0	36	0.0	-17.20	304.63	4.18	-13.02
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CC1CC(C)CN(C(=O)CN2C(=O)CCS2(=O)=O)C1	REAL250004716063	0	39	0.0	-19.56	313.86	2.64	-16.92
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CCC1CCCCN1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716065	0	39	0.0	-20.36	305.12	2.70	-17.66
CC1=CC=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1C	REAL250004716066	0	36	0.0	-21.16	304.13	2.71	-18.45
CC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716067	0	36	0.0	-21.32	306.74	2.49	-18.83
COC1=CC=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716068	0	34	0.0	-24.25	297.84	0.57	-23.68
CC1=CC=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716069	0	33	0.0	-20.89	289.75	1.95	-18.94
CC1=CC=CC(C)=C1NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716070	0	36	0.0	-20.32	308.65	2.99	-17.33
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CC1=CC(C)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716073	0	32	0.0	-14.71	276.79	4.10	-10.61
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N#CC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716075	0	31	0.0	-22.61	289.18	1.68	-20.93
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CC1=CC=CC=C1NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716079	0	33	0.0	-20.96	287.13	2.16	-18.80
CC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716080	0	33	0.0	-21.17	289.75	1.95	-19.22
O=C(CN1C(=O)CCS1(=O)=O)NCC1CCCCC1	REAL250004716081	0	39	0.0	-20.72	316.29	1.78	-18.94
CCC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716082	0	36	0.0	-20.96	311.50	2.71	-18.25
COC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716083	0	34	0.0	-22.44	297.85	0.57	-21.87
N#CC1=CC=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716084	0	31	0.0	-24.93	289.21	1.67	-23.26
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N#CC1(NC(=O)CN2C(=O)CCS2(=O)=O)CCCC1	REAL250004716086	0	34	0.0	-24.97	294.22	0.46	-24.51
CC1=CC=C(C)C(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716087	0	36	0.0	-21.10	307.56	2.79	-18.31
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CC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004716089	0	36	0.0	-21.00	307.55	2.79	-18.21
O=C(CN1C(=O)CCS1(=O)=O)NCC1CCCO1	REAL250004716090	0	34	0.0	-20.30	291.58	-1.34	-21.64
O=C1CCS(=O)(=O)N1CCSC1=CC=C(F)C=C1	REAL250004716091	0	30	0.0	-15.49	281.08	4.06	-11.43
CCC1=CC=CC=C1NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716092	0	36	0.0	-20.44	307.06	2.94	-17.50
CSC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716093	0	30	0.0	-14.84	274.11	3.81	-11.03
COC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716094	0	32	0.0	-18.36	286.99	3.48	-14.88
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O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1Cl	REAL250004716097	0	26	0.0	-12.14	254.35	3.78	-8.36
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C(Cl)=C1	REAL250004716098	0	26	0.0	-13.32	264.17	3.79	-9.53
O=C1CCS(=O)(=O)N1CC1=C(F)C=CC=C1Cl	REAL250004716099	0	26	0.0	-15.48	245.94	3.19	-12.29
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CN(CC1=CC=CO1)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716101	0	33	0.0	-21.57	293.28	1.60	-19.97
O=C1CCS(=O)(=O)N1CC1=C(Cl)C=CC=C1Cl	REAL250004716102	0	26	0.0	-13.13	246.41	3.80	-9.33
O=C1CCS(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004716103	0	28	0.0	-17.82	260.48	3.49	-14.33
CN(C(=O)CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716104	0	33	0.0	-23.37	290.28	2.95	-20.42
O=C1CCS(=O)(=O)N1CC1=NC(C2=CC=CS2)=NO1	REAL250004716105	0	28	0.0	-19.22	276.23	0.45	-18.77
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O=C1CCS(=O)(=O)N1CCCOC1=CC=CC=C1	REAL250004716107	0	33	0.0	-16.84	285.86	3.13	-13.71
O=C1CCS(=O)(=O)N1CCCOC1=CC=C(F)C=C1	REAL250004716108	0	33	0.0	-16.61	292.27	3.20	-13.41
CC1=CC=CC=C1CNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716109	0	36	0.0	-19.23	311.56	2.18	-17.05
CC1=CSC(=O)N1CCN1C(=O)CCS1(=O)=O	REAL250004716110	0	29	0.0	-20.96	268.13	1.29	-19.67
NC1=NC(CN2C(=O)CCS2(=O)=O)=NC(N)=N1	REAL250004716111	0	27	0.0	-19.46	249.52	0.24	-19.22
CCCCN1N=NN=C1CN1C(=O)CCS1(=O)=O	REAL250004716112	0	33	0.0	-18.75	283.63	1.35	-17.40
CN1C(Cl)=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716113	0	26	0.0	-16.28	246.07	1.62	-14.66
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)S1	REAL250004716114	0	28	0.0	-20.21	267.53	2.71	-17.50
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C(C)S1	REAL250004716115	0	31	0.0	-19.47	285.02	3.37	-16.10
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C(F)C=C1F	REAL250004716116	0	28	0.0	-22.00	266.00	2.92	-19.08
O=C1CCS(=O)(=O)N1CC1=NN=NN1C1=CC=CC=C1	REAL250004716117	0	31	0.0	-20.00	278.54	1.96	-18.04
CCCCCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716118	0	35	0.0	-21.19	298.78	0.68	-20.51
CCCCCCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716119	0	38	0.0	-21.17	320.28	1.46	-19.71
CCCCCC(C)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716120	0	41	0.0	-20.98	340.04	2.48	-18.50
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CC=CO2)=C1	REAL250004716121	0	29	0.0	-18.60	272.16	2.01	-16.59
O=C1CCS(=O)(=O)N1CC1=CC(=O)N2C=CC=CC2=N1	REAL250004716122	0	31	0.0	-25.31	279.31	2.58	-22.73
O=C(CN1C(=O)CCS1(=O)=O)N1CCNC(=O)C1	REAL250004716123	0	31	0.0	-22.74	269.61	-2.45	-25.19
COC(=O)CCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716124	0	32	0.0	-27.64	289.75	-0.86	-28.50
CCCN(CCC)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716125	0	38	0.0	-19.42	315.58	2.89	-16.53
CC1=CC=C(C)C(OCCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716126	0	39	0.0	-16.90	327.34	4.55	-12.35
CC1=CC(C)=CC(OCCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716127	0	39	0.0	-17.13	328.68	4.47	-12.66
CCCN1N=NN=C1CN1C(=O)CCS1(=O)=O	REAL250004716128	0	30	0.0	-18.93	262.14	0.57	-18.36
COC1=CC=C(OCCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716129	0	37	0.0	-17.79	315.35	2.42	-15.37
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004716130	0	28	0.0	-19.00	261.44	2.85	-16.15
O=C1CCS(=O)(=O)N1CC1=CC=CC(F)=C1F	REAL250004716131	0	26	0.0	-17.24	239.26	2.85	-14.39
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004716132	0	34	0.0	-18.76	292.34	4.13	-14.63
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716133	0	28	0.0	-21.08	254.83	2.77	-18.31
O=C1CCS(=O)(=O)N1CC1=C(Cl)SN=N1	REAL250004716134	0	21	0.0	-15.24	223.28	-0.09	-15.33
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716135	0	31	0.0	-19.56	276.45	3.46	-16.10
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716136	0	34	0.0	-19.90	294.10	4.00	-15.90
O=C1CCS(=O)(=O)N1CC1=NC(C2=CSC=C2)=NO1	REAL250004716137	0	28	0.0	-18.80	275.53	0.33	-18.47
COC1=CC=C(Cl)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716138	0	30	0.0	-13.56	270.77	3.90	-9.66
CCCCNC(=O)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716139	0	36	0.0	-31.04	312.84	0.13	-30.91
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O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004716141	0	30	0.0	-26.26	283.24	3.45	-22.81
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CC=CC=C2)=N1	REAL250004716142	0	31	0.0	-19.03	285.48	1.39	-17.64
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CC=CS2)=N1	REAL250004716143	0	28	0.0	-19.13	275.98	0.37	-18.76
O=C1CCS(=O)(=O)N1CC1=CC=C(C(F)(F)F)C=C1	REAL250004716144	0	29	0.0	-13.94	272.64	3.78	-10.16
NC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716145	0	30	0.0	-19.69	268.41	-0.44	-20.13
CC(C)(C)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716146	0	38	0.0	-14.11	310.11	5.10	-9.01
COC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716147	0	30	0.0	-13.86	254.04	3.40	-10.46
CC(=O)NC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716148	0	29	0.0	-19.95	275.36	-0.24	-20.19
CC(C)N(C(=O)CN1C(=O)CCS1(=O)=O)C(C)C	REAL250004716149	0	38	0.0	-18.60	304.65	2.44	-16.16
CCOC1=CC=C(OCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716150	0	37	0.0	-16.84	313.19	3.09	-13.75
N#CC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716151	0	27	0.0	-16.06	253.04	3.20	-12.86
CN(C)C1=NC(N)=NC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716152	0	33	0.0	-19.88	290.40	3.37	-16.51
COC(=O)C1=C(CN2C(=O)CCS2(=O)=O)C=CO1	REAL250004716153	0	29	0.0	-21.09	268.55	1.69	-19.40
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CC(C)(C)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716155	0	38	0.0	-14.11	310.11	5.10	-9.01
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CC=CC=C2)=C1	REAL250004716156	0	32	0.0	-17.99	289.39	3.87	-14.12
N#CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716157	0	27	0.0	-19.11	248.94	3.42	-15.69
CN1C=CC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716158	0	29	0.0	-19.89	259.32	2.31	-17.58
CC1CCN(C(=O)CN2C(=O)CCS2(=O)=O)CC1	REAL250004716159	0	36	0.0	-19.87	293.04	2.08	-17.79
CN(CC1=CC=CC=C1)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716160	0	36	0.0	-21.42	311.65	3.46	-17.96
COC1=CC=C(OC)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716161	0	34	0.0	-15.60	283.50	2.69	-12.91
COC1=CC=C(C)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716162	0	33	0.0	-13.90	275.44	4.07	-9.83
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CC1=NN(C)C(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716168	0	33	0.0	-24.36	290.64	0.53	-23.83
O=C(CN1C(=O)CCS1(=O)=O)C1CCCCC1	REAL250004716169	0	34	0.0	-18.81	280.67	3.21	-15.60
O=C1CCS(=O)(=O)N1CC1=CN(C2=CC=CC=C2)N=C1	REAL250004716170	0	33	0.0	-16.93	293.25	3.99	-12.94
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C2OCCC2=C1	REAL250004716171	0	33	0.0	-20.72	290.86	2.65	-18.07
O=C1CCS(=O)(=O)N1CC1=CC=CC2=CC=CN=C21	REAL250004716172	0	31	0.0	-15.82	265.53	4.33	-11.49
CC1CN(C(=O)CN2C(=O)CCS2(=O)=O)CCO1	REAL250004716173	0	34	0.0	-22.10	284.36	-0.19	-22.29
CC1=NOC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716174	0	29	0.0	-26.04	267.39	-0.09	-26.13
O=C(CN1C(=O)CCS1(=O)=O)NC1=NOC=C1	REAL250004716175	0	26	0.0	-22.50	242.51	-0.38	-22.88
N#CC1=CC=C(F)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716176	0	27	0.0	-16.60	253.74	3.17	-13.43
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(F)=C1	REAL250004716177	0	27	0.0	-15.72	253.02	3.41	-12.31
CN1C(=O)C=C(CN2C(=O)CCS2(=O)=O)N(C)C1=O	REAL250004716178	0	32	0.0	-19.13	268.04	0.71	-18.42
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1OC(F)F	REAL250004716179	0	30	0.0	-14.33	263.79	3.65	-10.68
CCCC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716180	0	31	0.0	-15.64	284.06	2.02	-13.62
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004716181	0	25	0.0	-14.73	244.21	1.44	-13.29
COC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716182	0	32	0.0	-16.95	288.68	3.45	-13.50
CC(C)CC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716183	0	33	0.0	-17.31	287.24	0.25	-17.06
O=C1CCS(=O)(=O)N1CC1=CSC(C2=CC=CO2)=N1	REAL250004716184	0	29	0.0	-19.80	281.88	1.61	-18.19
O=C1CCS(=O)(=O)N1CC1=CN2C=CC=NC2=N1	REAL250004716185	0	28	0.0	-26.42	256.32	3.85	-22.57
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C(C)N1	REAL250004716186	0	32	0.0	-20.09	282.40	1.96	-18.13
CC1=NN(C)C(Cl)=C1CN1C(=O)CCS1(=O)=O	REAL250004716187	0	29	0.0	-15.17	265.33	1.47	-13.70
COC(=O)C1=C(CN2C(=O)CCS2(=O)=O)OC=C1	REAL250004716188	0	29	0.0	-19.68	264.05	1.81	-17.87
CC(C)(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716189	0	33	0.0	-17.54	287.71	0.02	-17.52
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CSC=C2)=N1	REAL250004716190	0	28	0.0	-18.64	275.95	0.28	-18.36
CCCCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716191	0	33	0.0	-17.28	290.48	0.56	-16.72
CCCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716192	0	30	0.0	-17.41	268.98	-0.22	-17.63
CCC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716193	0	28	0.0	-16.22	262.47	1.25	-14.97
O=C(CN1C(=O)CCS1(=O)=O)NC(C1CC1)C1CC1	REAL250004716194	0	37	0.0	-18.46	308.71	2.69	-15.77
CC(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716195	0	30	0.0	-17.64	268.30	-0.53	-18.17
O=C1CCS(=O)(=O)N1CC1=CN2C=CC=CC2=N1	REAL250004716196	0	29	0.0	-21.52	261.40	3.29	-18.23
O=C1CCS(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004716197	0	28	0.0	-19.73	252.63	0.38	-19.35
O=C1CCS(=O)(=O)N1CC1=NC(C2=CC=CO2)=NO1	REAL250004716198	0	28	0.0	-21.14	266.80	-0.53	-21.67
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CC=CO2)=N1	REAL250004716199	0	28	0.0	-21.20	266.87	-0.63	-21.83
CC1=NC(CN2C(=O)CCS2(=O)=O)=NC2=CC=CC=C21	REAL250004716200	0	33	0.0	-21.73	289.13	2.69	-19.04
CC1=CC=CN2C=C(CN3C(=O)CCS3(=O)=O)N=C12	REAL250004716201	0	32	0.0	-21.43	282.85	3.89	-17.54
O=C1CCS(=O)(=O)N1CC1=NC=CN1C(F)F	REAL250004716202	0	26	0.0	-16.81	239.85	1.26	-15.55
COC(=O)C1=C(C)C=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716203	0	32	0.0	-18.37	290.03	2.29	-16.08
O=C1CCS(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1	REAL250004716204	0	28	0.0	-15.73	260.40	3.49	-12.24
CC(C)(C)C1=CN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716205	0	34	0.0	-18.26	292.91	0.27	-17.99
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C2=CC=CN=C12	REAL250004716206	0	31	0.0	-14.49	271.10	4.37	-10.12
CC(C)(C)C1=NN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716207	0	33	0.0	-21.01	288.13	-2.37	-23.38
CC1=CC=C(OCCCN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716208	0	39	0.0	-17.19	324.26	4.35	-12.84
NC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716209	0	30	0.0	-21.84	266.72	-0.41	-22.25
O=C1CCS(=O)(=O)N1CCOC1=CC=CC(F)=C1	REAL250004716210	0	30	0.0	-17.32	268.23	2.91	-14.41
CCCCC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716211	0	34	0.0	-15.61	305.56	2.80	-12.81
O=C1CCS(=O)(=O)N1CC1=C(Cl)C=CC=C1Cl	REAL250004716212	0	26	0.0	-13.13	246.41	3.80	-9.33
COC1=C(C)C=NC(CN2C(=O)CCS2(=O)=O)=C1C	REAL250004716213	0	35	0.0	-16.05	291.56	1.75	-14.30
COC1=CC=C(C=O)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716214	0	32	0.0	-19.89	277.03	3.12	-16.77
O=C1CCS(=O)(=O)N1CC1=NN(C2=CC=CC=C2)N=C1	REAL250004716215	0	32	0.0	-19.01	288.95	2.57	-16.44
CC(C)C1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716216	0	31	0.0	-15.94	282.28	1.81	-14.13
CC1=CC=C(SCCN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716217	0	36	0.0	-16.41	313.07	5.19	-11.22
CCCCCCCCCCN1C(=O)CCS1(=O)=O	REAL250004716218	0	43	0.0	-13.86	346.26	5.99	-7.87
CCCCCCCCCCN1C(=O)CCS1(=O)=O	REAL250004716219	0	43	0.0	-13.86	346.26	5.99	-7.87
CCCCCCCCCN1C(=O)CCS1(=O)=O	REAL250004716220	0	40	0.0	-13.86	324.77	5.21	-8.65
O=C1CCS(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004716221	0	28	0.0	-17.82	260.48	3.49	-14.33
CC1=C(CN2C(=O)CCS2(=O)=O)C=CC=C1[N+](=O)[O-]	REAL250004716222	0	31	0.0	-19.09	269.80	4.22	-14.87
CN1C=CC(CN2C(=O)CCS2(=O)=O)=CC1=O	REAL250004716223	0	29	0.0	-22.89	257.97	1.57	-21.32
CC1=CC=C(C)C(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716224	0	34	0.0	-18.52	292.36	4.14	-14.38
CC(C)OC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716225	0	36	0.0	-15.65	301.49	3.67	-11.98
CN(CC(F)(F)F)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716226	0	29	0.0	-22.90	267.99	0.78	-22.12
CC(C)CN(C(=O)CN1C(=O)CCS1(=O)=O)C1CC1	REAL250004716227	0	39	0.0	-18.82	314.88	3.09	-15.73
CC(C)CC(C)N(C)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716228	0	41	0.0	-21.11	326.88	3.37	-17.74
CC(NC(=O)CN1C(=O)CCS1(=O)=O)C(=O)N(C)C	REAL250004716229	0	36	0.0	-22.39	306.96	-1.44	-23.83
CCN(CCC#N)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716230	0	33	0.0	-24.70	293.20	1.85	-22.85
CC(C)(C)CCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716231	0	38	0.0	-21.06	311.02	0.78	-20.28
O=C1CCS(=O)(=O)N1CCOCC(F)(F)F	REAL250004716232	0	26	0.0	-16.80	247.06	0.80	-16.00
N#CC1=CC=CC(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716233	0	31	0.0	-18.44	282.68	3.26	-15.18
COC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716234	0	34	0.0	-18.95	291.09	2.73	-16.22
CCN(CC(C)C#N)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716235	0	36	0.0	-22.98	307.59	2.33	-20.65
CC1=CC=CC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716236	0	31	0.0	-18.85	270.96	3.46	-15.39
CCCCOCCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716237	0	39	0.0	-21.57	332.74	0.00	-21.57
COC(=O)C1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716238	0	32	0.0	-20.61	280.28	3.50	-17.11
C=C(Br)CN1C(=O)CCS1(=O)=O	REAL250004716239	0	20	0.0	-13.50	204.28	1.05	-12.45
O=C1CCS(=O)(=O)N1CC1=CC=C(OC(F)F)C=C1	REAL250004716240	0	30	0.0	-17.10	273.15	2.36	-14.74
CN(C)C(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716241	0	36	0.0	-22.06	304.35	2.67	-19.39
N#CC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716242	0	31	0.0	-20.73	282.07	3.29	-17.44
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1Cl	REAL250004716243	0	26	0.0	-12.14	254.35	3.78	-8.36
O=C1CCS(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004716244	0	28	0.0	-19.10	257.61	-0.13	-19.23
O=C1CCS(=O)(=O)N1CCCOCC(F)(F)F	REAL250004716245	0	29	0.0	-17.80	270.87	1.02	-16.78
CCCC1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716246	0	30	0.0	-18.70	269.07	-0.16	-18.86
O=C1CCS(=O)(=O)N1CCCN1CCOC1=O	REAL250004716247	0	31	0.0	-24.76	272.28	0.65	-24.11
O=C1CCS(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004716248	0	28	0.0	-21.49	257.68	-2.62	-24.11
CC(C)C1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716249	0	30	0.0	-18.48	268.30	-0.32	-18.80
CCCCC1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716250	0	33	0.0	-18.43	290.48	0.63	-17.80
CCCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716251	0	35	0.0	-14.11	298.31	5.00	-9.11
CC(C)CCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716252	0	36	0.0	-17.16	308.04	1.08	-16.08
O=C1CCS(=O)(=O)N1CC1=CC=C2OCCOC2=C1	REAL250004716253	0	32	0.0	-16.87	276.74	1.98	-14.89
O=C1CCS(=O)(=O)N1CC1=CC=CC2=C1OCCO2	REAL250004716254	0	32	0.0	-15.11	269.34	3.03	-12.08
CC1=CC(CN2C(=O)CCS2(=O)=O)=C(C)S1	REAL250004716255	0	29	0.0	-16.02	262.06	3.49	-12.53
CC1=CC=CC=C1OCCCN1C(=O)CCS1(=O)=O	REAL250004716256	0	36	0.0	-16.80	305.94	3.89	-12.91
O=C1CCS(=O)(=O)N1CC1=CC=C(N2C=CC=N2)C=C1	REAL250004716257	0	33	0.0	-18.45	292.26	3.99	-14.46
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C2CCCC2=C1	REAL250004716258	0	35	0.0	-20.11	300.62	4.69	-15.42
COC1=CC=C(C)C=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716259	0	35	0.0	-23.83	303.53	4.02	-19.81
O=C1CCS(=O)(=O)N1CC1=NN(C2=CC=CC=C2)C=C1	REAL250004716260	0	33	0.0	-19.80	293.41	3.89	-15.91
O=C1CCS(=O)(=O)N1CC1=CC=CC(OC(F)F)=C1	REAL250004716261	0	30	0.0	-16.56	271.47	2.40	-14.16
CC(=O)NC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716262	0	33	0.0	-19.28	288.57	1.72	-17.56
CC(C)CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716263	0	38	0.0	-13.99	315.07	5.47	-8.52
CN1C2=CC=CC=C2N=C1CN1C(=O)CCS1(=O)=O	REAL250004716264	0	32	0.0	-20.71	277.24	3.21	-17.50
CC(C)C1=NN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716265	0	30	0.0	-19.90	268.83	-2.91	-22.81
COC(=O)C1=COC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716266	0	29	0.0	-19.98	272.49	1.64	-18.34
O=C1CCS(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004716267	0	29	0.0	-22.92	250.96	2.40	-20.52
O=C(CN1C(=O)CCS1(=O)=O)NC1CCOCC1	REAL250004716268	0	34	0.0	-21.56	287.49	-1.34	-22.90
CC(C)C1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716269	0	37	0.0	-19.11	315.20	4.70	-14.41
O=C1CCS(=O)(=O)N1CC1=CN2C=C(Cl)C=CC2=N1	REAL250004716270	0	29	0.0	-18.43	278.12	3.80	-14.63
CC1=CC(C)=C(CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004716271	0	35	0.0	-13.27	274.44	4.58	-8.69
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C(Cl)S1	REAL250004716272	0	25	0.0	-18.33	262.70	2.51	-15.82
COCCS(=O)(=O)CCCN1C(=O)CCS1(=O)=O	REAL250004716273	0	35	0.0	-25.49	314.55	-1.96	-27.45
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C(C)S1	REAL250004716274	0	31	0.0	-19.47	285.02	3.37	-16.10
O=C1CCS(=O)(=O)N1CC1=NC=CN1CC(F)(F)F	REAL250004716275	0	29	0.0	-18.62	269.80	2.39	-16.23
N#CC1=CC(F)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716276	0	27	0.0	-17.50	255.31	3.49	-14.01
CCOC(=O)CN(C)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716277	0	35	0.0	-26.04	308.68	1.76	-24.28
CC1=CC=CC2=NC(CN3C(=O)CCS3(=O)=O)=CN21	REAL250004716278	0	32	0.0	-21.40	282.01	3.81	-17.59
N#CCOC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716279	0	31	0.0	-18.88	282.92	2.83	-16.05
CC1=CC(C)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716280	0	32	0.0	-14.71	276.79	4.10	-10.61
O=C1CCS(=O)(=O)N1CC1=NC=C(C2=CC=CS2)O1	REAL250004716281	0	29	0.0	-19.57	281.23	0.40	-19.17
O=C1CCS(=O)(=O)N1CC1=C(F)C=CC=C1[N+](=O)[O-]	REAL250004716282	0	28	0.0	-19.92	248.64	3.82	-16.10
COC1=CC=C(COCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716283	0	37	0.0	-17.94	316.90	2.68	-15.26
COCCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716284	0	31	0.0	-17.75	281.15	-1.92	-19.67
O=C(CN1C(=O)CCS1(=O)=O)NCC1CCC1	REAL250004716285	0	33	0.0	-21.04	282.52	0.42	-20.62
O=C1CCS(=O)(=O)N1CC1=CSC(C2=COC=C2)=N1	REAL250004716286	0	29	0.0	-17.36	282.38	1.58	-15.78
CNC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716287	0	33	0.0	-19.91	290.34	1.06	-18.85
O=C(CN1C(=O)CCS1(=O)=O)OCC1=CC=CC=C1	REAL250004716288	0	32	0.0	-19.71	290.42	3.98	-15.73
CC1=NC2=CC=CC=C2C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716289	0	34	0.0	-20.59	290.71	4.03	-16.56
CCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716290	0	32	0.0	-13.63	275.13	4.26	-9.37
O=C1CCS(=O)(=O)N1CC1=CC(C2=CC=CC=C2)=NO1	REAL250004716291	0	32	0.0	-18.35	289.39	3.95	-14.40
CS(=O)(=O)CCCN1C(=O)CCS1(=O)=O	REAL250004716292	0	28	0.0	-26.38	259.41	-1.91	-28.29
CC(C)C1=CN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716293	0	31	0.0	-19.44	273.87	-0.23	-19.67
O=C(CN1C(=O)CCS1(=O)=O)OCC1=CC=CC=C1	REAL250004716294	0	32	0.0	-19.71	290.42	3.98	-15.73
O=C1CCS(=O)(=O)N1CC1=NOC2=C1CCCC2	REAL250004716295	0	32	0.0	-18.43	268.75	2.81	-15.62
O=C1CCS(=O)(=O)N1CCC1=CC2=CC=CC=C2C=C1	REAL250004716296	0	35	0.0	-16.20	301.79	5.80	-10.40
O=C1CCS(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004716297	0	33	0.0	-14.24	277.73	4.73	-9.51
CC1=CC=CC(C)=C1OCCCN1C(=O)CCS1(=O)=O	REAL250004716298	0	39	0.0	-16.46	327.61	4.67	-11.79
O=C1CCS(=O)(=O)N1CC1=CC=CC2=CC=CC=C21	REAL250004716299	0	32	0.0	-17.74	273.17	5.29	-12.45
CC(C)N1C=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716300	0	32	0.0	-18.46	277.60	1.86	-16.60
CC1=CC=CC(CNC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716301	0	36	0.0	-19.43	315.83	2.05	-17.38
CNC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716302	0	33	0.0	-22.12	288.66	1.09	-21.03
CCOC(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716303	0	34	0.0	-19.14	301.77	-1.11	-20.25
CC1=CC=CC2=NC(CN3C(=O)CCS3(=O)=O)=CN21	REAL250004716304	0	32	0.0	-21.40	282.01	3.81	-17.59
CCOC(=O)CCCCN1C(=O)CCS1(=O)=O	REAL250004716305	0	34	0.0	-17.53	294.59	3.04	-14.49
CC1=CC=CC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716306	0	32	0.0	-12.16	250.76	4.02	-8.14
N#CC1=CC=C(OCCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716307	0	34	0.0	-18.67	306.67	3.54	-15.13
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CC=C2C=C1	REAL250004716308	0	32	0.0	-14.96	278.16	5.08	-9.88
CCOC(=O)CCCCCN1C(=O)CCS1(=O)=O	REAL250004716309	0	37	0.0	-18.94	316.09	3.82	-15.12
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1OC(F)F	REAL250004716310	0	30	0.0	-14.33	263.79	3.65	-10.68
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C(F)=C1	REAL250004716311	0	26	0.0	-14.63	244.96	2.94	-11.69
O=C1CCS(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004716312	0	25	0.0	-17.20	245.91	1.39	-15.81
CC1=NOC(CCCN2C(=O)CCS2(=O)=O)=N1	REAL250004716313	0	30	0.0	-18.71	268.96	-0.08	-18.79
O=C(CN1C(=O)CCS1(=O)=O)NC1CCSC1=O	REAL250004716314	0	30	0.0	-29.90	280.11	-0.81	-30.71
O=C1CCS(=O)(=O)N1CC1=CC=NC(Cl)=C1	REAL250004716315	0	25	0.0	-14.87	244.50	1.49	-13.38
O=C1CCS(=O)(=O)N1CC1=CC=CC(OC(F)F)=C1	REAL250004716316	0	30	0.0	-16.56	271.47	2.40	-14.16
O=C1CCS(=O)(=O)N1CCCOCC(F)(F)F	REAL250004716317	0	29	0.0	-17.80	270.87	1.02	-16.78
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=CC(C)=C1F	REAL250004716318	0	34	0.0	-20.16	301.77	4.11	-16.05
O=C1CCS(=O)(=O)N1CCOCC1CCCO1	REAL250004716319	0	34	0.0	-18.28	284.57	0.87	-17.41
CN1C=C(C(=O)CN2C(=O)CCS2(=O)=O)C=N1	REAL250004716320	0	28	0.0	-21.27	260.06	0.69	-20.58
O=C1CCS(=O)(=O)N1CC1=NC(CC(F)(F)F)=NO1	REAL250004716321	0	27	0.0	-18.46	266.48	-0.70	-19.16
CC1=NC(C)=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716322	0	28	0.0	-14.83	251.79	1.45	-13.38
O=C1CCS(=O)(=O)N1CC1=CC(Cl)=CC=C1Cl	REAL250004716323	0	26	0.0	-14.89	261.37	4.09	-10.80
CC1=C(C)SC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716324	0	28	0.0	-17.71	261.11	1.29	-16.42
O=C1CCS(=O)(=O)N1CCC1=CC=C2OCCC2=C1	REAL250004716325	0	34	0.0	-16.68	291.78	3.38	-13.30
CCOC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716326	0	37	0.0	-18.80	312.94	3.65	-15.15
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716327	0	29	0.0	-16.67	261.20	-0.57	-17.24
CNC(=O)CC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716328	0	31	0.0	-25.39	285.69	-3.62	-29.01
COC1=CC=CC(CCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716329	0	36	0.0	-16.95	306.89	3.63	-13.32
COCC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716330	0	29	0.0	-17.45	274.74	-0.47	-17.92
C#CCN1CCN(C(=O)CN2C(=O)CCS2(=O)=O)CC1	REAL250004716331	0	37	0.0	-20.48	313.87	0.26	-20.22
O=C1CCS(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1F	REAL250004716332	0	28	0.0	-15.94	260.46	3.71	-12.23
CCOC1=CC=C(CN2C(=O)CCS2(=O)=O)N=C1	REAL250004716333	0	32	0.0	-16.58	280.48	1.14	-15.44
CS(=O)(=O)CCCN1C(=O)CCS1(=O)=O	REAL250004716334	0	28	0.0	-26.38	259.41	-1.91	-28.29
CC1=CC=CC=C1CCCN1C(=O)CCS1(=O)=O	REAL250004716335	0	35	0.0	-15.10	294.09	4.85	-10.25
COC(C)C1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716336	0	32	0.0	-16.47	294.67	0.26	-16.21
COC(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716337	0	31	0.0	-19.20	279.91	-2.07	-21.27
CCOCCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716338	0	33	0.0	-21.77	289.74	-1.58	-23.35
COC1=CC=C(Cl)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716339	0	30	0.0	-13.56	270.77	3.90	-9.66
O=C1CCS(=O)(=O)N1CC#CC1=CC=C(Cl)C=C1	REAL250004716340	0	28	0.0	-16.48	278.80	4.79	-11.69
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=CC=C1F	REAL250004716341	0	31	0.0	-19.07	281.72	3.48	-15.59
O=C1CCS(=O)(=O)N1CC1=CC(F)=CC=C1F	REAL250004716342	0	26	0.0	-14.85	239.34	2.86	-11.99
CC(=O)OC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716343	0	32	0.0	-19.29	289.47	4.01	-15.28
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004716344	0	26	0.0	-13.98	238.65	3.11	-10.87
CC1=C(CN2C(=O)CCS2(=O)=O)C2=CC=CC=C2C=C1	REAL250004716345	0	35	0.0	-14.65	279.57	5.36	-9.29
O=C1CCS(=O)(=O)N1CC1=NN(C2CCCC2)C=C1	REAL250004716346	0	36	0.0	-17.84	298.67	3.06	-14.78
O=C1CCS(=O)(=O)N1CC1=CC=CC2=NSN=C21	REAL250004716347	0	27	0.0	-16.09	251.37	1.77	-14.32
COC1=COC(CN2C(=O)CCS2(=O)=O)=CC1=O	REAL250004716348	0	29	0.0	-24.64	264.55	0.81	-23.83
N#CC1=CC=CC(OCCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716349	0	34	0.0	-19.21	306.70	3.53	-15.68
COC(=O)C1=C(CN2C(=O)CCS2(=O)=O)C=CS1	REAL250004716350	0	29	0.0	-19.90	274.45	2.65	-17.25
CC1=NC(C)=C(C(=O)CN2C(=O)CCS2(=O)=O)O1	REAL250004716351	0	30	0.0	-20.78	272.02	-0.94	-21.72
CCC1=NOC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716352	0	31	0.0	-14.60	260.15	2.44	-12.16
COC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716353	0	29	0.0	-17.22	280.56	2.64	-14.58
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CC=C2O1	REAL250004716354	0	29	0.0	-18.04	262.40	3.29	-14.75
N#CC1=CC=C(F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716355	0	27	0.0	-17.43	255.35	3.49	-13.94
O=C1CCS(=O)(=O)N1CC1=CN=C(Cl)S1	REAL250004716356	0	22	0.0	-15.22	236.02	0.54	-14.68
CC(C)(C#N)C1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716357	0	36	0.0	-21.54	295.70	4.42	-17.12
CCOC(=O)COCCN1C(=O)CCS1(=O)=O	REAL250004716358	0	32	0.0	-20.76	283.86	1.88	-18.88
COC1=NC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716359	0	29	0.0	-14.84	251.73	0.79	-14.05
N#CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1F	REAL250004716360	0	27	0.0	-16.29	258.91	3.25	-13.04
CN1N=CC(CN2C(=O)CCS2(=O)=O)=C1C(F)(F)F	REAL250004716361	0	29	0.0	-17.06	268.32	1.48	-15.58
COC1=CC(CN2C(=O)CCS2(=O)=O)=CC=N1	REAL250004716362	0	29	0.0	-15.83	259.81	-0.47	-16.30
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1Cl	REAL250004716363	0	30	0.0	-15.23	277.77	2.67	-12.56
O=C1CCS(=O)(=O)N1CCSC1=CC=CC=C1	REAL250004716364	0	30	0.0	-16.15	274.68	3.99	-12.16
CC(C)(C)OC1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716365	0	38	0.0	-14.65	310.81	2.92	-11.73
COC1=CC(C#N)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716366	0	31	0.0	-14.50	274.79	3.78	-10.72
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1Cl	REAL250004716367	0	30	0.0	-15.23	277.77	2.67	-12.56
CS(=O)(=O)CC1(CN2C(=O)CCS2(=O)=O)CC1	REAL250004716368	0	32	0.0	-25.00	271.72	-0.25	-25.25
O=C1CCS(=O)(=O)N1CC1CCS(=O)(=O)CC1	REAL250004716369	0	32	0.0	-21.98	269.79	-1.05	-23.03
O=C1CCS(=O)(=O)N1CC#CC1=CC=C(F)C=C1	REAL250004716370	0	28	0.0	-16.74	268.49	4.34	-12.40
CCC(CC)N1C=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716371	0	38	0.0	-17.85	315.43	3.40	-14.45
COC1=CC=C(C#N)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716372	0	31	0.0	-15.99	274.78	3.79	-12.20
O=C1CCS(=O)(=O)N1CCN1CCCS1(=O)=O	REAL250004716373	0	31	0.0	-25.98	277.94	-1.89	-27.87
O=C1CCS(=O)(=O)N1CC1=NOC(C2CCCCC2)=N1	REAL250004716374	0	37	0.0	-17.84	310.02	1.57	-16.27
COCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716375	0	33	0.0	-15.32	287.39	2.55	-12.77
N#CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=N1	REAL250004716376	0	26	0.0	-16.83	248.58	1.36	-15.47
COC(=O)CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716377	0	35	0.0	-21.34	302.36	4.43	-16.91
O=C1CCS(=O)(=O)N1CCCCC(F)(F)F	REAL250004716378	0	28	0.0	-15.01	256.90	2.47	-12.54
CC(C)CSCCCN1C(=O)CCS1(=O)=O	REAL250004716379	0	35	0.0	-15.35	302.28	4.02	-11.33
O=C1CCS(=O)(=O)N1CC1=NC(C2CCCC2)=NO1	REAL250004716380	0	34	0.0	-17.65	291.36	0.68	-16.97
CC1=NC(CN2C(=O)CCS2(=O)=O)=C(C)S1	REAL250004716381	0	28	0.0	-15.93	254.27	1.31	-14.62
COC1=CC=CC(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716382	0	34	0.0	-18.37	291.34	2.17	-16.20
CN(CC1=CC=CC=C1)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716383	0	36	0.0	-21.42	311.65	3.46	-17.96
O=C1CCS(=O)(=O)N1CC1=C(C2CC2)ON=C1	REAL250004716384	0	29	0.0	-14.24	255.59	2.50	-11.74
O=C1CCS(=O)(=O)N1CC1=NN=C(C2CC2)N1C1CC1	REAL250004716385	0	36	0.0	-21.07	306.38	4.73	-16.34
CN(C)C(=O)OCCN1C(=O)CCS1(=O)=O	REAL250004716386	0	30	0.0	-18.82	262.46	0.39	-18.43
O=C1CCS(=O)(=O)N1CCCC1=CSC=C1	REAL250004716387	0	29	0.0	-14.82	267.37	3.25	-11.57
CC1=CC(F)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716388	0	29	0.0	-16.13	253.68	3.80	-12.33
O=C1CCS(=O)(=O)N1CC1=NC(Cl)=CC=C1Cl	REAL250004716389	0	25	0.0	-15.35	251.92	2.01	-13.34
COCC1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716390	0	28	0.0	-19.86	259.66	-2.64	-22.50
CC1(C)CCC(CN2C(=O)CCS2(=O)=O)CC1	REAL250004716391	0	38	0.0	-12.82	285.59	3.80	-9.02
O=C1CCS(=O)(=O)N1CC1=CC=CC(F)=C1Cl	REAL250004716392	0	26	0.0	-15.34	247.68	3.32	-12.02
O=C(CN1C(=O)CCS1(=O)=O)C1=CN=C2NC=CC=C12	REAL250004716393	0	31	0.0	-36.26	278.64	1.99	-34.27
O=C(CC1=CC=CC=C1)OCCN1C(=O)CCS1(=O)=O	REAL250004716394	0	35	0.0	-19.22	309.22	4.84	-14.38
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004716395	0	25	0.0	-14.78	245.95	1.48	-13.30
COCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716396	0	28	0.0	-19.25	259.65	-2.62	-21.87
CC1=CC=CC(CCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716397	0	35	0.0	-15.32	298.79	4.99	-10.33
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CC=C2S1	REAL250004716398	0	29	0.0	-15.64	271.31	4.32	-11.32
O=C1CCS(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004716399	0	33	0.0	-14.24	277.73	4.73	-9.51
O=C1CCS(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004716400	0	29	0.0	-15.36	261.90	3.60	-11.76
O=C(CN1C(=O)CCS1(=O)=O)C1CCOCC1	REAL250004716401	0	32	0.0	-19.30	271.74	0.81	-18.49
O=C1CCS(=O)(=O)N1CC1=NN(C2=CC=CC=C2)C=N1	REAL250004716402	0	32	0.0	-22.01	288.36	4.44	-17.57
CC(C)C1=C(CN2C(=O)CCS2(=O)=O)N=CO1	REAL250004716403	0	31	0.0	-16.68	263.55	-0.53	-17.21
O=C1CCS(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004716404	0	30	0.0	-16.70	266.73	0.11	-16.59
CCCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716405	0	35	0.0	-14.11	298.31	5.00	-9.11
O=C1CCS(=O)(=O)N1CC1=CC=C2COCC2=C1	REAL250004716406	0	31	0.0	-14.70	268.29	2.12	-12.58
O=C1CCS(=O)(=O)N1CCCC1=CC=CC(F)=C1	REAL250004716407	0	32	0.0	-16.25	283.60	4.40	-11.85
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716408	0	27	0.0	-15.51	254.72	3.18	-12.33
CC(C)CN1N=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716409	0	34	0.0	-16.86	286.10	3.56	-13.30
O=C1CCS(=O)(=O)N1CCN1C=CC=CC1=O	REAL250004716410	0	29	0.0	-25.53	259.48	1.86	-23.67
COC(=O)C1=C(C)OC(CN2C(=O)CCS2(=O)=O)C1	REAL250004716411	0	34	0.0	-16.91	292.51	2.78	-14.13
CCCN1C(C)=NN=C1CN1C(=O)CCS1(=O)=O	REAL250004716412	0	34	0.0	-20.88	287.68	3.27	-17.61
O=C1CCS(=O)(=O)N1CC1=NC2=CC=CN=C2S1	REAL250004716413	0	27	0.0	-20.09	261.43	0.40	-19.69
O=C1CCS(=O)(=O)N1CC1=CSC(C2CC2)=N1	REAL250004716414	0	29	0.0	-16.70	270.89	2.01	-14.69
CC1=NC(CCN2C(=O)CCS2(=O)=O)=CS1	REAL250004716415	0	28	0.0	-17.27	261.93	1.28	-15.99
CC1=NOC(C)=C1CCN1C(=O)CCS1(=O)=O	REAL250004716416	0	31	0.0	-16.74	274.29	2.37	-14.37
O=C(CN1C(=O)CCS1(=O)=O)C1CCCCC1	REAL250004716417	0	34	0.0	-18.81	280.67	3.21	-15.60
O=C1CCS(=O)(=O)N1CC1=NC=C(Cl)C=C1Cl	REAL250004716418	0	25	0.0	-13.50	251.97	2.07	-11.43
N#CC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1F	REAL250004716419	0	27	0.0	-18.54	252.57	3.40	-15.14
O=C1CCS(=O)(=O)N1CCCSCC1=CC=CC=C1	REAL250004716420	0	36	0.0	-16.49	322.08	5.68	-10.81
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716421	0	30	0.0	-15.83	261.71	2.12	-13.71
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)N=C1	REAL250004716422	0	26	0.0	-16.59	250.09	1.39	-15.20
O=C1CCS(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004716423	0	29	0.0	-18.66	263.44	-0.06	-18.72
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C#N	REAL250004716424	0	31	0.0	-17.89	281.91	2.53	-15.36
CC(C)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716425	0	34	0.0	-16.75	289.20	2.80	-13.95
N#CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716426	0	29	0.0	-21.09	275.84	3.18	-17.91
CC(C)(C)C1CCC(CN2C(=O)CCS2(=O)=O)CC1	REAL250004716427	0	44	0.0	-12.19	309.07	4.64	-7.55
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004716428	0	26	0.0	-13.98	238.65	3.11	-10.87
O=C(CCC1CCCC1)CN1C(=O)CCS1(=O)=O	REAL250004716429	0	37	0.0	-17.79	304.13	4.08	-13.71
O=C1CCS(=O)(=O)N1CC1=CC=C(C(F)F)C=C1	REAL250004716430	0	29	0.0	-15.96	268.09	3.71	-12.25
O=C1CCS(=O)(=O)N1CC1=NN=C(C(F)F)S1	REAL250004716431	0	24	0.0	-17.38	248.28	-0.15	-17.53
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004716432	0	26	0.0	-16.44	244.64	3.58	-12.86
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C=C1Cl	REAL250004716433	0	26	0.0	-12.45	244.02	3.33	-9.12
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1F	REAL250004716434	0	30	0.0	-16.45	267.97	2.20	-14.25
O=C1CCS(=O)(=O)N1CC1=CC(Cl)=CC=C1Cl	REAL250004716435	0	26	0.0	-14.89	261.37	4.09	-10.80
CSC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716436	0	30	0.0	-17.69	267.91	4.07	-13.62
CC1=CC=C(CCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716437	0	35	0.0	-15.27	298.79	5.00	-10.27
CCC1=NN=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716438	0	27	0.0	-18.83	257.10	0.34	-18.49
O=C1CCS(=O)(=O)N1CC1=NN=NN1CC1CC1	REAL250004716439	0	31	0.0	-18.86	272.43	1.34	-17.52
CC(C)(C)OC(=O)NCCN1C(=O)CCS1(=O)=O	REAL250004716440	0	36	0.0	-18.74	300.99	-0.46	-19.20
CN(C)C1=CC(CN2C(=O)CCS2(=O)=O)=CC=N1	REAL250004716441	0	33	0.0	-15.88	282.65	2.66	-13.22
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716442	0	30	0.0	-15.32	263.40	2.08	-13.24
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004716443	0	23	0.0	-13.93	241.45	2.50	-11.43
O=C(CC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716444	0	31	0.0	-19.48	278.44	3.69	-15.79
O=C1CCS(=O)(=O)N1CC1=NC(C2CC2)=CS1	REAL250004716445	0	29	0.0	-16.54	269.40	2.00	-14.54
O=C(CN1C(=O)CCS1(=O)=O)C1CCC(F)(F)CC1	REAL250004716446	0	34	0.0	-20.52	292.03	3.33	-17.19
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716447	0	32	0.0	-14.11	270.69	4.03	-10.08
O=C1CCS(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004716448	0	29	0.0	-17.00	261.25	3.58	-13.42
O=C1CCS(=O)(=O)N1CC1CC2(CC2)C(=O)O1	REAL250004716449	0	30	0.0	-21.19	261.87	3.02	-18.17
O=C(CN1C(=O)CCS1(=O)=O)C1=CSC=N1	REAL250004716450	0	24	0.0	-20.74	241.63	-0.01	-20.75
O=C1CCS(=O)(=O)N1CC1=NN=NN1CC(F)(F)F	REAL250004716451	0	27	0.0	-19.22	259.20	0.07	-19.15
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C(Cl)=C1	REAL250004716452	0	26	0.0	-13.79	254.85	3.38	-10.41
O=C(CN1C(=O)CCS1(=O)=O)C1CC2CCC1C2	REAL250004716453	0	35	0.0	-18.71	283.13	3.58	-15.13
O=C1CCS(=O)(=O)N1CC1=C(F)C=CC=C1F	REAL250004716454	0	26	0.0	-16.50	236.53	2.95	-13.55
O=C1CCS(=O)(=O)N1CCOCC(F)(F)C(F)F	REAL250004716455	0	29	0.0	-15.50	272.87	1.66	-13.84
O=C1CCS(=O)(=O)N1CC1=C(F)C=CC=C1Cl	REAL250004716456	0	26	0.0	-15.48	245.94	3.19	-12.29
CNC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716457	0	33	0.0	-19.91	290.34	1.06	-18.85
O=C1CCS(=O)(=O)N1CC1=CC=CC(Cl)=C1F	REAL250004716458	0	26	0.0	-15.97	249.16	3.29	-12.68
O=C1CCS(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C(F)=C1	REAL250004716459	0	28	0.0	-17.62	265.00	3.52	-14.10
O=C1CCS(=O)(=O)N1CC=CC1=CC=C(Cl)C=C1	REAL250004716460	0	30	0.0	-14.85	282.17	4.61	-10.24
N#CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716461	0	27	0.0	-19.11	248.94	3.42	-15.69
CC1=NC(C)=C(C(=O)CN2C(=O)CCS2(=O)=O)O1	REAL250004716462	0	30	0.0	-20.78	272.02	-0.94	-21.72
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C(F)=C1	REAL250004716463	0	26	0.0	-14.00	254.85	3.39	-10.61
O=C1CCS(=O)(=O)N1CC1CCC2(CCCC2)O1	REAL250004716464	0	37	0.0	-15.48	293.24	2.84	-12.64
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1F	REAL250004716465	0	26	0.0	-13.73	248.97	3.56	-10.17
O=C1CCS(=O)(=O)N1CC1=CC(F)=CC(F)=C1	REAL250004716466	0	26	0.0	-13.97	246.78	2.92	-11.05
CCC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716467	0	32	0.0	-15.95	266.59	4.35	-11.60
O=C1CCS(=O)(=O)N1CC1=CN=C(Cl)C=N1	REAL250004716468	0	24	0.0	-16.63	240.79	-0.48	-17.11
O=C1CCS(=O)(=O)N1CC1=CC(Cl)=CC=C1F	REAL250004716469	0	26	0.0	-14.36	249.59	3.30	-11.06
O=C1CCS(=O)(=O)N1CC1CCC(C(F)(F)F)CC1	REAL250004716470	0	35	0.0	-13.71	278.31	3.57	-10.14
COC(=O)C1=CC=CC=C1CCN1C(=O)CCS1(=O)=O	REAL250004716471	0	35	0.0	-18.58	298.52	4.60	-13.98
O=C1CCS(=O)(=O)N1CC1=NC=C(Cl)S1	REAL250004716472	0	22	0.0	-14.81	235.66	0.56	-14.25
CC1=CC(C#N)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716473	0	30	0.0	-17.40	268.02	4.11	-13.29
O=C1CCS(=O)(=O)N1CC1=CC(F)=CC=C1Cl	REAL250004716474	0	26	0.0	-15.31	251.02	3.65	-11.66
CC1=CC(F)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716475	0	29	0.0	-16.13	253.68	3.80	-12.33
CCCCCCC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716476	0	36	0.0	-17.90	304.42	3.82	-14.08
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(Cl)=C1	REAL250004716477	0	27	0.0	-14.17	258.37	3.66	-10.51
CCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716478	0	32	0.0	-13.78	275.22	4.26	-9.52
O=C1CCS(=O)(=O)N1CCCCC1=CC=CC=C1	REAL250004716479	0	35	0.0	-15.08	298.68	5.11	-9.97
N#CC1=CC(Cl)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716480	0	27	0.0	-17.30	265.64	3.94	-13.36
CC1=CC=C(F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716481	0	29	0.0	-16.37	254.17	3.76	-12.61
CC1=NOC(C)=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716482	0	30	0.0	-22.79	267.01	1.55	-21.24
O=C1CCS(=O)(=O)N1CC1=NC=C(Cl)N=C1Cl	REAL250004716483	0	24	0.0	-14.60	247.58	-0.17	-14.77
CN1C=C(CN2C(=O)CCS2(=O)=O)C(C(F)F)=N1	REAL250004716484	0	29	0.0	-20.80	270.43	1.67	-19.13
O=C(CN1C(=O)CCS1(=O)=O)C1CCCOC1	REAL250004716485	0	32	0.0	-17.60	271.74	0.84	-16.76
CC1=CC(Cl)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716486	0	29	0.0	-15.62	264.01	4.24	-11.38
CC(C)(C)OC(=O)CCCN1C(=O)CCS1(=O)=O	REAL250004716487	0	37	0.0	-17.85	306.34	3.36	-14.49
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CN=C2C=C1	REAL250004716488	0	31	0.0	-16.82	273.18	3.18	-13.64
O=C1CCS(=O)(=O)N1CCSC1CCCCC1	REAL250004716489	0	36	0.0	-14.55	300.37	4.41	-10.14
O=C1CCS(=O)(=O)N1CC1=NC=NN1CCF	REAL250004716490	0	28	0.0	-17.10	253.05	2.00	-15.10
COC(=O)CC1(CN2C(=O)CCS2(=O)=O)CC1	REAL250004716491	0	32	0.0	-17.79	265.37	2.69	-15.10
COC1=CC=C(CN2C(=O)CCS2(=O)=O)N=N1	REAL250004716492	0	28	0.0	-18.49	256.26	-1.87	-20.36
COC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716493	0	32	0.0	-18.36	286.99	3.48	-14.88
CC(C)(C)N1N=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716494	0	34	0.0	-17.99	277.29	2.83	-15.16
COC(=O)C(C)(C)CCN1C(=O)CCS1(=O)=O	REAL250004716495	0	34	0.0	-18.05	284.88	2.23	-15.82
CC(C)(C)SCCN1C(=O)CCS1(=O)=O	REAL250004716496	0	32	0.0	-14.92	275.54	2.96	-11.96
O=C1CCS(=O)(=O)N1CC1=C(Cl)C=CS1	REAL250004716497	0	23	0.0	-13.97	237.88	2.39	-11.58
O=C1CCS(=O)(=O)N1CCCCC1CCOCC1	REAL250004716498	0	39	0.0	-15.27	310.80	2.88	-12.39
COCCSCCCN1C(=O)CCS1(=O)=O	REAL250004716499	0	33	0.0	-15.71	295.84	1.72	-13.99
C=CCN1CCC(N2C(=O)CCS2(=O)=O)C1=O	REAL250004716500	0	31	0.0	-20.77	268.68	1.08	-19.69
O=C1CCS(=O)(=O)N1CC1=CC=CC(Cl)=C1Cl	REAL250004716501	0	26	0.0	-14.45	256.99	3.72	-10.73
O=C(CN1C(=O)CCS1(=O)=O)C1CCC(F)(F)CC1	REAL250004716502	0	34	0.0	-20.52	292.03	3.33	-17.19
CC(C)N1N=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716503	0	31	0.0	-16.86	260.15	2.93	-13.93
O=C1CCS(=O)(=O)N1CC1=NN=CN1C1=CC=CC=C1	REAL250004716504	0	32	0.0	-20.32	284.70	5.09	-15.23
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(Cl)=C1	REAL250004716505	0	29	0.0	-13.90	263.20	3.92	-9.98
O=C(CN1C(=O)CCS1(=O)=O)C1=NC=CS1	REAL250004716506	0	24	0.0	-19.37	241.97	0.05	-19.32
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1C#N	REAL250004716507	0	30	0.0	-14.84	272.20	3.71	-11.13
COC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716508	0	31	0.0	-19.39	284.77	1.55	-17.84
COC(=O)C1=CC=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716509	0	31	0.0	-20.78	278.41	1.81	-18.97
COC(=O)CCC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716510	0	30	0.0	-18.97	273.89	1.51	-17.46
CCOC(=O)C(C)(C)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716511	0	36	0.0	-26.16	308.79	3.60	-22.56
O=C1CCS(=O)(=O)N1CC1=CC=C(C(F)(F)F)C=N1	REAL250004716512	0	28	0.0	-15.06	268.34	1.98	-13.08
CCC1=CC=CC=C1CCN1C(=O)CCS1(=O)=O	REAL250004716513	0	35	0.0	-14.52	289.79	4.68	-9.84
O=C1CCS(=O)(=O)N1CC1=NC=NN1C1=CC=CC=C1	REAL250004716514	0	32	0.0	-18.90	283.27	4.26	-14.64
CCCC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716515	0	37	0.0	-19.23	319.44	5.00	-14.23
CC(C)(C#N)CCCCN1C(=O)CCS1(=O)=O	REAL250004716516	0	35	0.0	-18.53	293.29	3.39	-15.14
COC1=CC(Cl)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716517	0	30	0.0	-12.83	270.78	3.91	-8.92
COC1=CC=C(Cl)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716518	0	30	0.0	-16.89	274.11	2.87	-14.02
CC1(C)CC2=CC=CC(CN3C(=O)CCS3(=O)=O)=C2O1	REAL250004716519	0	37	0.0	-14.39	299.31	5.31	-9.08
CCOC(=O)CCC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716520	0	33	0.0	-18.76	295.75	2.42	-16.34
O=C(CC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716521	0	31	0.0	-19.48	278.44	3.69	-15.79
CC(C)(C(=O)CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716522	0	37	0.0	-20.19	307.65	4.40	-15.79
O=C(CN1C(=O)CCS1(=O)=O)C1(C2=CC=CC=C2)CC1	REAL250004716523	0	35	0.0	-19.78	307.78	4.87	-14.91
O=C1CCS(=O)(=O)N1CC1CCC2(CC1)OCCO2	REAL250004716524	0	38	0.0	-15.56	297.09	1.78	-13.78
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)N=C1Cl	REAL250004716525	0	25	0.0	-15.67	253.76	1.84	-13.83
O=C(CN1C(=O)CCS1(=O)=O)C1CCCCCC1	REAL250004716526	0	37	0.0	-18.66	292.15	3.61	-15.05
O=C1CCS(=O)(=O)N1CC1=CC=CC(Cl)=C1Cl	REAL250004716527	0	26	0.0	-14.45	256.99	3.72	-10.73
O=C1CCS(=O)(=O)N1CCCC1CCOCC1	REAL250004716528	0	36	0.0	-14.98	289.30	2.10	-12.88
CC(C)(C)OCCCCN1C(=O)CCS1(=O)=O	REAL250004716529	0	38	0.0	-15.02	307.10	2.48	-12.54
CC(C)(C)C1=CC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716530	0	34	0.0	-17.06	292.54	2.83	-14.23
CCCN1N=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716531	0	31	0.0	-17.06	267.96	2.64	-14.42
O=C1CCS(=O)(=O)N1CC1=CC=CC(C(F)F)=C1	REAL250004716532	0	29	0.0	-16.93	266.39	3.76	-13.17
O=C1CCS(=O)(=O)N1CCC1CS(=O)(=O)C1	REAL250004716533	0	29	0.0	-21.61	263.12	-1.50	-23.11
CCCCCCCCCN1C(=O)CCS1(=O)=O	REAL250004716534	0	40	0.0	-13.86	324.77	5.21	-8.65
CCS(=O)(=O)CCCCCN1C(=O)CCS1(=O)=O	REAL250004716535	0	37	0.0	-25.34	323.87	0.53	-24.81
O=C1CCS(=O)(=O)N1CC1CC2(CCC2)C(=O)O1	REAL250004716536	0	33	0.0	-22.25	277.74	3.18	-19.07
O=C(CN1C(=O)CCS1(=O)=O)C1CCOCC1	REAL250004716537	0	32	0.0	-19.30	271.74	0.81	-18.49
N#CC1(NC(=O)CN2C(=O)CCS2(=O)=O)CCC1	REAL250004716538	0	31	0.0	-28.01	279.25	-0.22	-28.23
COC(=O)C(C)(C)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716539	0	33	0.0	-26.31	286.93	2.68	-23.63
COC1=NC(C)=CC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716540	0	35	0.0	-15.24	286.61	2.14	-13.10
O=C1CCS(=O)(=O)N1CC1=CC=C(C(F)(F)F)C=N1	REAL250004716541	0	28	0.0	-15.06	268.34	1.98	-13.08
CC1=C(CCN2C(=O)CCS2(=O)=O)SC=N1	REAL250004716542	0	28	0.0	-15.99	259.66	1.29	-14.70
O=C1CCS(=O)(=O)N1CC1CCCS(=O)(=O)C1	REAL250004716543	0	32	0.0	-22.30	270.37	-1.06	-23.36
O=C1CCS(=O)(=O)N1CC[C@@H](O)C1=CC=CC=C1	REAL250004716544	0	33	0.0	-16.12	284.47	1.19	-14.93
O=C(CN1C(=O)CCS1(=O)=O)C1=CN=CC=N1	REAL250004716545	0	26	0.0	-20.11	246.32	-0.69	-20.80
COC1=NC=CC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716546	0	31	0.0	-25.97	279.91	0.80	-25.17
O=C(COC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716547	0	32	0.0	-22.55	287.36	3.58	-18.97
CN1N=NC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716548	0	27	0.0	-20.91	250.34	-0.69	-21.60
CCC(C)(C)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716549	0	41	0.0	-14.02	324.33	5.57	-8.45
CN1N=CC(C(=O)CN2C(=O)CCS2(=O)=O)=N1	REAL250004716550	0	27	0.0	-20.86	254.38	-0.89	-21.75
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1C(F)(F)F	REAL250004716551	0	29	0.0	-17.42	262.01	3.94	-13.48
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CC=C2N=C1	REAL250004716552	0	31	0.0	-16.74	273.48	3.16	-13.58
O=C1CCS(=O)(=O)N1CC1=NN(CC(F)(F)F)N=N1	REAL250004716553	0	27	0.0	-20.78	267.44	-0.17	-20.95
CCN1N=NC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716554	0	31	0.0	-16.68	259.62	0.66	-16.02
COC(=O)C1=CSC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716555	0	28	0.0	-19.05	274.69	0.45	-18.60
CCN1N=C(C)C(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716556	0	31	0.0	-17.30	267.21	0.56	-16.74
CC1=CC=C(C)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716557	0	32	0.0	-16.33	269.18	4.36	-11.97
O=C1CCS(=O)(=O)N1CC1=NN=C(C2CC2)S1	REAL250004716558	0	28	0.0	-18.96	266.92	1.20	-17.76
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004716559	0	26	0.0	-16.44	244.64	3.58	-12.86
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1Cl	REAL250004716560	0	26	0.0	-12.14	254.35	3.78	-8.36
O=C1CCS(=O)(=O)N1CCC=CC1=CC=CC=C1	REAL250004716561	0	33	0.0	-15.47	286.94	4.84	-10.63
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004716562	0	26	0.0	-13.60	250.63	3.30	-10.30
COC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1Cl	REAL250004716563	0	30	0.0	-14.55	277.79	2.67	-11.88
CCN1N=C(C)C(C(=O)CN2C(=O)CCS2(=O)=O)=N1	REAL250004716564	0	33	0.0	-20.43	294.80	0.53	-19.90
COC1=CC=NC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716565	0	28	0.0	-18.50	256.48	-1.49	-19.99
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1[N+](=O)[O-]	REAL250004716566	0	28	0.0	-21.53	253.57	3.48	-18.05
O=C1CCS(=O)(=O)N1CCC1=CC=C(Cl)C=C1	REAL250004716567	0	29	0.0	-14.44	272.62	4.07	-10.37
O=C1CCS(=O)(=O)N1CC1CCCCC1(F)F	REAL250004716568	0	32	0.0	-15.08	256.08	2.98	-12.10
CC(C)C1=NN=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716569	0	30	0.0	-18.52	277.92	0.94	-17.58
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004716570	0	25	0.0	-14.73	244.21	1.44	-13.29
O=C1CCS(=O)(=O)N1CC1=CC=CN=C1Cl	REAL250004716571	0	25	0.0	-16.49	236.82	1.41	-15.08
CCC1=NC(C)=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716572	0	31	0.0	-17.48	268.76	-0.28	-17.76
CCCC1=NC(C)=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716573	0	34	0.0	-17.10	290.26	0.49	-16.61
CC1(CN2C(=O)CCS2(=O)=O)CC1(Cl)Cl	REAL250004716574	0	26	0.0	-13.84	249.04	2.80	-11.04
N#CC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716575	0	27	0.0	-16.06	253.04	3.20	-12.86
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716576	0	24	0.0	-15.67	245.20	2.43	-13.24
O=C(CCC1CCCCO1)CN1C(=O)CCS1(=O)=O	REAL250004716577	0	38	0.0	-19.58	314.21	2.63	-16.95
COC(=O)CN1C=C(CN2C(=O)CCS2(=O)=O)N=N1	REAL250004716578	0	31	0.0	-27.59	286.00	0.27	-27.32
CC1=CC=CC(Cl)=C1CN1C(=O)CCS1(=O)=O	REAL250004716579	0	29	0.0	-12.63	248.12	3.93	-8.70
O=C1CCS(=O)(=O)N1CCSCC1=CC=CC=C1	REAL250004716580	0	33	0.0	-16.11	300.58	4.88	-11.23
CC1=NSC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716581	0	28	0.0	-13.20	240.85	1.79	-11.41
CC(C)(CC(=O)CN1C(=O)CCS1(=O)=O)C1CC1	REAL250004716582	0	37	0.0	-17.75	295.12	3.86	-13.89
O=C1CCS(=O)(=O)N1CC1=CC(Br)=NO1	REAL250004716583	0	22	0.0	-15.72	231.13	0.85	-14.87
CC(CN1C(=O)CCS1(=O)=O)C1CCCCC1	REAL250004716584	0	38	0.0	-12.80	286.42	4.02	-8.78
CCC1=CC=C(CN2C(=O)CCS2(=O)=O)N=C1	REAL250004716585	0	31	0.0	-16.28	271.98	2.37	-13.91
O=C1CCS(=O)(=O)N1CC1=CC=CC(F)=C1Cl	REAL250004716586	0	26	0.0	-15.34	247.68	3.32	-12.02
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716587	0	33	0.0	-14.68	281.82	2.87	-11.81
CC1=NC(C(C)C)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716588	0	37	0.0	-17.93	304.46	3.66	-14.27
O=C(CN1C(=O)CCS1(=O)=O)C1CCS(=O)(=O)C1	REAL250004716589	0	31	0.0	-28.07	281.99	-1.38	-29.45
COC(CC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716590	0	36	0.0	-14.66	296.95	4.11	-10.55
CC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716591	0	31	0.0	-17.84	274.94	3.30	-14.54
CC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716592	0	31	0.0	-20.19	273.47	3.22	-16.97
CC(C)OC(CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716593	0	39	0.0	-13.89	319.03	5.01	-8.88
CCCOC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716594	0	36	0.0	-15.37	305.06	3.85	-11.52
CCC1=NC(C(C)C)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716595	0	40	0.0	-17.68	324.77	4.35	-13.33
O=C1CCS(=O)(=O)N1CC1=CC(Cl)=CC(Cl)=C1	REAL250004716596	0	26	0.0	-13.21	267.42	3.79	-9.42
O=C1CCS(=O)(=O)N1CC1=CSC(Cl)=N1	REAL250004716597	0	22	0.0	-15.97	236.12	0.30	-15.67
COCCC1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716598	0	31	0.0	-18.26	281.15	-1.85	-20.11
CC(C)(C)[Si](C)(C)OCCN1C(=O)CCS1(=O)=O	REAL250004716599	0	41	0.0	-14.43	332.54	5.07	-9.36
CC(C)C1=NC(CN2C(=O)CCS2(=O)=O)=CO1	REAL250004716600	0	31	0.0	-17.55	274.13	-0.51	-18.06
O=C1CCS(=O)(=O)N1CC1=CN=NN1C1=CC=CC=C1	REAL250004716601	0	32	0.0	-17.92	278.21	2.27	-15.65
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004716602	0	26	0.0	-13.60	250.63	3.30	-10.30
CC(=O)C1=NOC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716603	0	27	0.0	-17.31	254.60	0.87	-16.44
COC(=O)C1=C(CN2C(=O)CCS2(=O)=O)ON=C1	REAL250004716604	0	28	0.0	-17.65	255.64	1.85	-15.80
COC(=O)CCC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716605	0	30	0.0	-18.97	273.89	1.51	-17.46
O=C1CCS(=O)(=O)N1CC1=CC=C(C2CCCC2)C=C1	REAL250004716606	0	39	0.0	-13.97	318.08	5.99	-7.98
COC1=CC=CC(C(=O)CN2C(=O)CCS2(=O)=O)=N1	REAL250004716607	0	31	0.0	-19.84	283.50	-0.30	-20.14
O=C1CCS(=O)(=O)N1CC[C@H](O)C1=CC=CC=C1	REAL250004716608	0	33	0.0	-16.08	284.28	1.22	-14.86
N#CC1=CC=CC([N+](=O)[O-])=C1CN1C(=O)CCS1(=O)=O	REAL250004716609	0	29	0.0	-22.84	261.03	4.63	-18.21
O=C1CCS(=O)(=O)N1CCOCC1CCCC1	REAL250004716610	0	36	0.0	-14.87	292.82	3.05	-11.82
O=C1CCS(=O)(=O)N1CCC1=CC=C(Cl)C=C1	REAL250004716611	0	29	0.0	-14.44	272.62	4.07	-10.37
O=C(CCC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716612	0	34	0.0	-18.16	299.84	4.50	-13.66
O=C(CCC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716613	0	34	0.0	-18.16	299.84	4.50	-13.66
O=C1CCS(=O)(=O)N1CC1=CC(=O)NC(C2CC2)=N1	REAL250004716614	0	32	0.0	-21.04	286.36	1.08	-19.96
CCOC(=O)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716615	0	30	0.0	-20.14	283.21	-0.74	-20.88
O=C1CCS(=O)(=O)N1CC1CCC(F)(F)CC1	REAL250004716616	0	32	0.0	-14.86	262.77	3.04	-11.82
CC1=C(C)SC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716617	0	28	0.0	-17.71	261.11	1.29	-16.42
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC(Cl)=N1	REAL250004716618	0	28	0.0	-15.79	267.54	2.05	-13.74
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC(Cl)=N1	REAL250004716619	0	28	0.0	-15.79	267.54	2.05	-13.74
COC(=O)C1=CC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716620	0	29	0.0	-17.83	280.36	2.49	-15.34
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004716621	0	32	0.0	-16.25	268.70	4.40	-11.85
CS(=O)(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716622	0	29	0.0	-25.25	278.56	-1.51	-26.76
CCN1N=CC(C(=O)CN2C(=O)CCS2(=O)=O)=N1	REAL250004716623	0	30	0.0	-19.48	276.43	-0.06	-19.54
O=C1CCS(=O)(=O)N1CCC1CC1(Cl)Cl	REAL250004716624	0	26	0.0	-15.02	260.47	3.14	-11.88
O=C1CCS(=O)(=O)N1CCC1CC1(Cl)Cl	REAL250004716625	0	26	0.0	-15.02	260.47	3.14	-11.88
N#CCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716626	0	30	0.0	-19.49	276.16	3.96	-15.53
O=C1CCS(=O)(=O)N1CC1=NSC2=CC=CC=C21	REAL250004716627	0	28	0.0	-17.47	258.75	2.95	-14.52
COC1=NSC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716628	0	26	0.0	-15.50	251.74	-1.30	-16.80
O=C1CCS(=O)(=O)N1CC1=NC(C(F)F)=NO1	REAL250004716629	0	24	0.0	-18.67	239.14	-1.45	-20.12
CC1=CC=NC(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716630	0	30	0.0	-20.75	272.81	1.82	-18.93
O=C(CN1C(=O)CCS1(=O)=O)NC1=CN=CC=N1	REAL250004716631	0	28	0.0	-24.98	259.39	-0.88	-25.86
CC(C)COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716632	0	39	0.0	-15.29	325.17	4.54	-10.75
O=C1CCS(=O)(=O)N1CC1=NC2=CC=CC=C2S1	REAL250004716633	0	28	0.0	-18.50	266.09	2.24	-16.26
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004716634	0	25	0.0	-14.78	245.95	1.48	-13.30
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004716635	0	32	0.0	-16.25	268.70	4.40	-11.85
COC1=CN=CC(C=CCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716636	0	36	0.0	-17.61	311.37	2.33	-15.28
CN1N=C(C2CC2)N=C1CN1C(=O)CCS1(=O)=O	REAL250004716637	0	32	0.0	-18.70	275.78	2.63	-16.07
COC1=NSC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716638	0	26	0.0	-15.50	251.74	-1.30	-16.80
O=C1CCS(=O)(=O)N1CCCC1=C(F)C=CC=C1F	REAL250004716639	0	32	0.0	-17.06	288.00	4.38	-12.68
O=C1CCS(=O)(=O)N1CCC1CCCCCC1	REAL250004716640	0	38	0.0	-13.53	287.84	4.11	-9.42
CC(C)(C)N1N=NC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716641	0	33	0.0	-19.76	287.88	0.59	-19.17
CN1N=CC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716642	0	28	0.0	-20.06	255.19	0.66	-19.40
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1C1CC1	REAL250004716643	0	33	0.0	-16.18	277.12	4.99	-11.19
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(Cl)=C1	REAL250004716644	0	29	0.0	-13.90	263.20	3.92	-9.98
COC1=CC=C(C(C)C)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716645	0	39	0.0	-14.20	315.48	5.40	-8.80
COC(=O)C1(C(=O)CN2C(=O)CCS2(=O)=O)CC1	REAL250004716646	0	31	0.0	-18.39	278.69	1.97	-16.42
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COC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1C	REAL250004716648	0	33	0.0	-14.64	281.83	2.86	-11.78
CS(C)(=O)=NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716649	0	28	0.0	-36.25	261.97	-2.52	-38.77
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CCC(OCCN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716651	0	39	0.0	-15.16	327.61	5.00	-10.16
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N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)C([N+](=O)[O-])=C1	REAL250004716655	0	29	0.0	-20.67	274.33	3.88	-16.79
CS(=O)(=O)N1CCC(CN2C(=O)CCS2(=O)=O)C1	REAL250004716656	0	34	0.0	-21.84	293.78	-1.46	-23.30
CN1C=C(C(=O)CN2C(=O)CCS2(=O)=O)N=N1	REAL250004716657	0	27	0.0	-22.32	255.04	-0.73	-23.05
COC(CN1C(=O)CCS1(=O)=O)C1CCOC1	REAL250004716658	0	34	0.0	-16.11	273.11	0.81	-15.30
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1Cl	REAL250004716659	0	30	0.0	-18.56	273.38	2.93	-15.63
CCC(CC(F)F)CN1C(=O)CCS1(=O)=O	REAL250004716660	0	31	0.0	-14.31	257.95	2.54	-11.77
O=C1CCS(=O)(=O)N1C[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL250004716661	0	39	0.0	-13.85	308.52	6.11	-7.74
N#CC1=CC=C(CCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716662	0	30	0.0	-16.82	276.74	3.94	-12.88
CC(C)(C)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716663	0	38	0.0	-13.51	308.43	5.15	-8.36
CC(C)(C)N1C=C(CN2C(=O)CCS2(=O)=O)N=N1	REAL250004716664	0	34	0.0	-21.17	290.94	1.23	-19.94
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CC(C)(C)SCCN1C(=O)CCS1(=O)=O	REAL250004716666	0	32	0.0	-14.92	275.54	2.96	-11.96
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(Cl)=N1	REAL250004716667	0	28	0.0	-18.70	261.81	2.34	-16.36
COC(=O)C1=CC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716668	0	29	0.0	-17.83	280.36	2.49	-15.34
COC1=CC=C(C(C)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716669	0	36	0.0	-15.27	296.12	3.17	-12.10
O=C1CCS(=O)(=O)N1CCOCC1=CC=CC=C1	REAL250004716670	0	33	0.0	-16.62	287.39	3.38	-13.24
CC1=CC(CN2C(=O)CCS2(=O)=O)=NC(C)=N1	REAL250004716671	0	30	0.0	-17.12	267.49	1.34	-15.78
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1Cl	REAL250004716672	0	30	0.0	-18.56	273.38	2.93	-15.63
CC(C)N1C=CN=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716673	0	34	0.0	-20.85	295.86	2.86	-17.99
O=C1CCS(=O)(=O)N1CC1=CC=C(C2CC2)C=C1	REAL250004716674	0	33	0.0	-13.68	281.48	4.93	-8.75
CS(=O)(=O)N1CC(CN2C(=O)CCS2(=O)=O)C1	REAL250004716675	0	31	0.0	-22.94	282.05	-2.16	-25.10
CN(C)S(C)(=O)=NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716676	0	33	0.0	-29.41	297.66	-2.41	-31.82
O=C1CCS(=O)(=O)N1CCC1SCCS1	REAL250004716677	0	28	0.0	-16.58	261.68	2.96	-13.62
O=C1CCS(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004716678	0	29	0.0	-17.18	261.61	2.44	-14.74
O=C1CCS(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004716679	0	25	0.0	-15.96	235.79	1.33	-14.63
CN1N=C(CN2C(=O)CCS2(=O)=O)C=C1Cl	REAL250004716680	0	26	0.0	-16.58	253.45	0.85	-15.73
C[C@@H](NC(=O)CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716681	0	36	0.0	-20.01	311.93	2.23	-17.78
O=C1CCS(=O)(=O)N1CCC1CCC2=CC=CC=C21	REAL250004716682	0	36	0.0	-15.55	298.34	5.29	-10.26
COC(CN1C(=O)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004716683	0	33	0.0	-14.65	289.43	3.81	-10.84
CS(=O)(=O)C1=CC(CN2C(=O)CCS2(=O)=O)=CO1	REAL250004716684	0	29	0.0	-23.52	278.45	-1.65	-25.17
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C(Cl)=C1	REAL250004716685	0	26	0.0	-13.79	254.85	3.38	-10.41
O=C1CCS(=O)(=O)N1CC1=CC=CN=C1C(F)(F)F	REAL250004716686	0	28	0.0	-18.45	256.96	2.31	-16.14
CC1=NOC(CN2C(=O)CCS2(=O)=O)=C1[N+](=O)[O-]	REAL250004716687	0	27	0.0	-16.81	259.04	2.40	-14.41
COC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716688	0	34	0.0	-18.95	291.09	2.73	-16.22
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C=C1[N+](=O)[O-]	REAL250004716689	0	28	0.0	-18.87	259.96	3.55	-15.32
O=C1CCS(=O)(=O)N1CC#CC1=CC=CC=C1Cl	REAL250004716690	0	28	0.0	-19.14	277.47	4.72	-14.42
O=C1CCS(=O)(=O)N1CC#CC1=CC=C(Cl)C=C1	REAL250004716691	0	28	0.0	-16.48	278.80	4.79	-11.69
CC(C)(C)N1N=NC(CCN2C(=O)CCS2(=O)=O)=N1	REAL250004716692	0	36	0.0	-19.55	309.04	1.28	-18.27
O=C1CCS(=O)(=O)N1CC#CC1=CC=CC(Cl)=C1	REAL250004716693	0	28	0.0	-17.85	278.59	4.79	-13.06
O=C1CCS(=O)(=O)N1CC1=C(Cl)OC2=CC=CC=C21	REAL250004716694	0	29	0.0	-14.80	270.00	3.79	-11.01
O=C1CCS(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004716695	0	25	0.0	-15.96	235.79	1.33	-14.63
CC(C)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716696	0	35	0.0	-13.66	292.44	4.74	-8.92
CC1(C)CCCCC1CN1C(=O)CCS1(=O)=O	REAL250004716697	0	38	0.0	-12.80	279.26	3.83	-8.97
O=C1CCS(=O)(=O)N1CC1=CN=C(C2=CC=CC=C2)O1	REAL250004716698	0	32	0.0	-18.50	291.18	1.45	-17.05
O=C1CCS(=O)(=O)N1CC1=CN=C2C=CC(F)=CN12	REAL250004716699	0	29	0.0	-16.37	262.07	3.23	-13.14
O=C1CCS(=O)(=O)N1CC1=COC(C2=CC=CC=N2)=N1	REAL250004716700	0	31	0.0	-23.27	286.48	-0.69	-23.96
O=C1CCS(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004716701	0	29	0.0	-17.62	263.42	-0.30	-17.92
CCC1=NN=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716702	0	27	0.0	-18.83	257.10	0.34	-18.49
O=C1CCS(=O)(=O)N1CN1N=NC2=CC=CC=C21	REAL250004716703	0	28	0.0	-19.46	252.41	1.39	-18.07
CCOC(=O)C1=NOC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716704	0	31	0.0	-18.03	288.37	1.88	-16.15
CC(C)(C)CNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716705	0	35	0.0	-20.74	291.67	0.59	-20.15
CC(C)(C(=O)CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716706	0	37	0.0	-20.19	307.65	4.40	-15.79
O=C1CCS(=O)(=O)N1CC1=NOC(C2CCC2)=N1	REAL250004716707	0	31	0.0	-18.30	274.13	0.37	-17.93
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)N=N1	REAL250004716708	0	24	0.0	-18.38	240.88	0.32	-18.06
CC1(C)C(C(=O)CN2C(=O)CCS2(=O)=O)C1(C)C	REAL250004716709	0	37	0.0	-17.74	297.79	3.74	-14.00
O=C1CCS(=O)(=O)N1CC1=NC=CC=C1C(F)(F)F	REAL250004716710	0	28	0.0	-17.33	257.44	1.89	-15.44
COC(=O)C1=CN=C(CN2C(=O)CCS2(=O)=O)C=N1	REAL250004716711	0	30	0.0	-18.81	279.73	-0.30	-19.11
O=C1CCS(=O)(=O)N1CC1=NN=C(C2CC2)S1	REAL250004716712	0	28	0.0	-18.96	266.92	1.20	-17.76
CC(C)C1=NN=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716713	0	30	0.0	-18.52	277.92	0.94	-17.58
O=C1CCS(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004716714	0	29	0.0	-14.35	248.48	2.51	-11.84
O=C1CCS(=O)(=O)N1CCOC1CCOCC1	REAL250004716715	0	34	0.0	-16.44	280.55	0.60	-15.84
CC(C)C1=NSC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716716	0	30	0.0	-16.16	277.95	1.22	-14.94
O=C(CN1C(=O)CCS1(=O)=O)C1CCCCCC1	REAL250004716717	0	37	0.0	-18.66	292.15	3.61	-15.05
CC1=CC=C(CN2C(=O)CCS2(=O)=O)N=C1Cl	REAL250004716718	0	28	0.0	-17.31	264.70	1.97	-15.34
CC1=CC(C)=C(CN2C(=O)CCS2(=O)=O)C(C)=N1	REAL250004716719	0	34	0.0	-15.48	271.81	2.58	-12.90
CC1=CC=C2SC(CN3C(=O)CCS3(=O)=O)=NC2=C1	REAL250004716720	0	31	0.0	-19.47	287.21	2.90	-16.57
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1F	REAL250004716721	0	28	0.0	-23.46	259.62	2.86	-20.60
O=C1CCS(=O)(=O)N1CC1=NC(CC2CC2)=NO1	REAL250004716722	0	31	0.0	-17.48	279.09	0.56	-16.92
CN1C(=O)OC2=CC=C(CN3C(=O)CCS3(=O)=O)C=C21	REAL250004716723	0	32	0.0	-18.89	288.09	2.74	-16.15
O=C1CCS(=O)(=O)N1CC1=CC(Cl)=CC=N1	REAL250004716724	0	25	0.0	-15.48	245.83	1.46	-14.02
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1F	REAL250004716725	0	29	0.0	-14.55	258.98	3.53	-11.02
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C#N	REAL250004716726	0	30	0.0	-15.92	272.25	3.72	-12.20
O=C1CCS(=O)(=O)N1CC1=NC(C2CCC2)=NO1	REAL250004716727	0	31	0.0	-17.65	274.00	0.33	-17.32
O=C1CCS(=O)(=O)N1CC1=CC=CC2=C1CCOC2	REAL250004716728	0	34	0.0	-17.55	279.89	3.10	-14.45
CC1=NN(CCN2C(=O)CCS2(=O)=O)C(=O)O1	REAL250004716729	0	28	0.0	-22.13	259.82	-1.92	-24.05
O=C1CCS(=O)(=O)N1CC1=CC2=NC=CN=C2C=C1	REAL250004716730	0	30	0.0	-18.66	268.02	1.23	-17.43
O=C1CCS(=O)(=O)N1CC1CC2(CO1)CCOCC2	REAL250004716731	0	38	0.0	-16.09	297.97	1.04	-15.05
COC(=O)C1=CSC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716732	0	29	0.0	-18.01	280.60	2.56	-15.45
CC1(C)CCC(CN2C(=O)CCS2(=O)=O)OC1	REAL250004716733	0	36	0.0	-14.30	283.38	2.77	-11.53
CC(C)(C)SCCCN1C(=O)CCS1(=O)=O	REAL250004716734	0	35	0.0	-15.51	296.85	3.75	-11.76
O=C1CCS(=O)(=O)N1CC1=C(Cl)C=NC=C1Cl	REAL250004716735	0	25	0.0	-12.73	247.40	1.85	-10.88
CCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716736	0	32	0.0	-13.63	275.13	4.26	-9.37
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004716737	0	31	0.0	-17.90	276.46	4.02	-13.88
CN1C=CN2C(CN3C(=O)CCS3(=O)=O)=NN=C2C1=O	REAL250004716738	0	31	0.0	-29.10	278.20	1.94	-27.16
O=C1CCS(=O)(=O)N1CC1=NN=C2C(=O)NC=CN12	REAL250004716739	0	28	0.0	-28.36	257.44	0.07	-28.29
O=C(OCN1C(=O)CCS1(=O)=O)N1CCCC1	REAL250004716740	0	31	0.0	-20.33	263.95	0.80	-19.53
CC1(C)CC(CN2C(=O)CCS2(=O)=O)C(C)(C)O1	REAL250004716741	0	39	0.0	-14.09	294.08	2.08	-12.01
O=C1CCS(=O)(=O)N1CC1CCC2(CCC2)O1	REAL250004716742	0	34	0.0	-14.92	275.22	3.14	-11.78
O=C1CCS(=O)(=O)N1CC1CCC(C2=CC=CC=C2)O1	REAL250004716743	0	37	0.0	-16.11	309.04	4.55	-11.56
O=C1CCS(=O)(=O)N1CCCOC(F)(F)F	REAL250004716744	0	26	0.0	-15.01	247.79	0.17	-14.84
CS(=O)(=O)CCCCN1C(=O)CCS1(=O)=O	REAL250004716745	0	31	0.0	-24.33	280.91	-1.14	-25.47
O=C1CCS(=O)(=O)N1CC1CCC2(CCOCC2)O1	REAL250004716746	0	38	0.0	-15.43	301.82	1.41	-14.02
CC1(C)CCCC(CN2C(=O)CCS2(=O)=O)O1	REAL250004716747	0	36	0.0	-15.00	281.59	2.64	-12.36
O=C(CN1C(=O)CCS1(=O)=O)NCC(F)(F)F	REAL250004716748	0	26	0.0	-19.72	253.61	-1.18	-20.90
O=C1CCS(=O)(=O)N1CC1=CC(F)=CC=C1[N+](=O)[O-]	REAL250004716749	0	28	0.0	-18.01	259.96	3.55	-14.46
CC(C)COC(=O)N(C)CN1C(=O)CCS1(=O)=O	REAL250004716750	0	36	0.0	-18.55	306.38	2.06	-16.49
COCCOC(=O)N(C)CN1C(=O)CCS1(=O)=O	REAL250004716751	0	34	0.0	-20.77	298.41	-0.19	-20.96
O=C1CCS(=O)(=O)N1CC1=NN=C(C2=CC=CC=C2)O1	REAL250004716752	0	31	0.0	-20.85	285.96	-1.22	-22.07
COC1=NSC=C1CN1C(=O)CCS1(=O)=O	REAL250004716753	0	26	0.0	-14.35	243.35	-0.22	-14.57
O=C1CCS(=O)(=O)N1CCC1CCCC1(F)F	REAL250004716754	0	32	0.0	-16.55	268.63	3.18	-13.37
CC(C)(C)S(=O)(=O)CCCN1C(=O)CCS1(=O)=O	REAL250004716755	0	37	0.0	-25.04	314.68	0.07	-24.97
O=C1CCS(=O)(=O)N1CC1=C(Cl)N=CS1	REAL250004716756	0	22	0.0	-15.31	228.16	0.57	-14.74
O=C1CCS(=O)(=O)N1CC1=CC(C(F)(F)F)=CO1	REAL250004716757	0	26	0.0	-15.81	256.15	1.97	-13.84
O=C1CCS(=O)(=O)N1CC1=CC=CC2=NC=CC=C12	REAL250004716758	0	31	0.0	-19.83	268.30	3.40	-16.43
O=C1CCS(=O)(=O)N1CCC(O)C1=CC=CC=C1	REAL250004716759	0	33	0.0	-16.03	284.49	1.21	-14.82
O=C1CCS(=O)(=O)N1CC1=NC2=C(CCCC2)O1	REAL250004716760	0	32	0.0	-19.50	273.45	0.16	-19.34
CC1=NC=C([N+](=O)[O-])N1CCN1C(=O)CCS1(=O)=O	REAL250004716761	0	31	0.0	-19.62	282.98	3.60	-16.02
O=C1CCS(=O)(=O)N1CC1=NC=CN1CC(F)F	REAL250004716762	0	29	0.0	-19.30	260.75	2.33	-16.97
O=C1CCS(=O)(=O)N1CC1CC2CCCC2O1	REAL250004716763	0	34	0.0	-14.59	268.31	2.93	-11.66
O=C1CCS(=O)(=O)N1CC1CC2(CCC2)CO1	REAL250004716764	0	34	0.0	-15.26	276.49	2.31	-12.95
O=C1CCS(=O)(=O)N1CC1CC2C(C1)C2(F)F	REAL250004716765	0	30	0.0	-15.08	252.27	3.40	-11.68
CCN(CC)C(=O)OCN1C(=O)CCS1(=O)=O	REAL250004716766	0	33	0.0	-19.48	281.14	1.68	-17.80
O=C1CCS(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004716767	0	34	0.0	-14.52	280.34	3.38	-11.14
CC1=CC(C#N)=CC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716768	0	33	0.0	-13.70	272.49	4.31	-9.39
N#CC1=CC(Cl)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716769	0	27	0.0	-15.02	271.52	3.67	-11.35
O=C1CCS(=O)(=O)N1CC1=NC=CC(Cl)=C1Cl	REAL250004716770	0	25	0.0	-15.07	250.62	2.04	-13.03
CC(COCC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716771	0	39	0.0	-16.42	324.68	4.15	-12.27
O=C1CCS(=O)(=O)N1CC1CCC2(CCC2)CO1	REAL250004716772	0	37	0.0	-14.09	290.55	3.56	-10.53
O=C1CCS(=O)(=O)N1CCSC(F)(F)F	REAL250004716773	0	23	0.0	-14.26	238.94	1.56	-12.70
O=C1CCS(=O)(=O)N1CC(F)(F)C1=CC=C(F)C=C1	REAL250004716774	0	29	0.0	-15.65	266.61	3.79	-11.86
O=C1CCS(=O)(=O)N1CC1CCC(C(F)(F)F)O1	REAL250004716775	0	30	0.0	-16.91	268.45	1.75	-15.16
CC(C)CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716776	0	38	0.0	-15.56	305.59	5.58	-9.98
O=C1CCS(=O)(=O)N1CC1=CC=CN=C1[N+](=O)[O-]	REAL250004716777	0	27	0.0	-24.71	249.56	2.76	-21.95
CC1=CC=C(F)C(CN2C(=O)CCS2(=O)=O)=C1F	REAL250004716778	0	29	0.0	-16.98	261.41	3.47	-13.51
CCSC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716779	0	33	0.0	-17.59	289.38	4.91	-12.68
N#CC1CCC(CN2C(=O)CCS2(=O)=O)CC1	REAL250004716780	0	33	0.0	-19.74	268.06	2.92	-16.82
CC(=O)NCCCCCN1C(=O)CCS1(=O)=O	REAL250004716781	0	35	0.0	-20.66	299.28	0.45	-20.21
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=NS1	REAL250004716782	0	24	0.0	-18.42	241.65	0.57	-17.85
CN1N=C(CN2C(=O)CCS2(=O)=O)C=C1C(F)(F)F	REAL250004716783	0	29	0.0	-16.21	274.98	1.28	-14.93
COC(=O)C1=NOC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716784	0	28	0.0	-18.21	266.51	0.95	-17.26
O=C(CN1C(=O)CCS1(=O)=O)C1(Cl)CC1	REAL250004716785	0	25	0.0	-16.03	244.79	1.86	-14.17
CN1C=CN=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716786	0	28	0.0	-21.24	255.18	1.37	-19.87
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1C	REAL250004716787	0	33	0.0	-17.42	275.38	3.09	-14.33
CC1=CC(CN2C(=O)CCS2(=O)=O)=C(C)N=N1	REAL250004716788	0	30	0.0	-20.40	259.17	1.34	-19.06
CCOCCOCCN1C(=O)CCS1(=O)=O	REAL250004716789	0	33	0.0	-17.37	282.97	0.62	-16.75
COC(=O)C1=CN=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716790	0	31	0.0	-17.19	282.27	1.68	-15.51
O=C1CCS(=O)(=O)N1CC1=CC=CC(C(F)(F)F)=C1	REAL250004716791	0	29	0.0	-14.24	271.28	3.84	-10.40
CN1N=C(C(F)(F)F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716792	0	29	0.0	-16.48	269.22	1.26	-15.22
CN1N=C(C(F)(F)F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716793	0	29	0.0	-16.48	269.22	1.26	-15.22
O=C1CCS(=O)(=O)N1CC1CCC2(COC2)O1	REAL250004716794	0	32	0.0	-18.55	267.93	0.18	-18.37
O=C1CCS(=O)(=O)N1CC1CC2COCC2O1	REAL250004716795	0	32	0.0	-17.92	262.82	0.03	-17.89
O=C1CCS(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004716796	0	34	0.0	-14.52	280.34	3.38	-11.14
O=C1CCS(=O)(=O)N1CC1=CC2=CC=NC=C2C=C1	REAL250004716797	0	31	0.0	-15.77	272.98	3.30	-12.47
CC1=CC(C)=NC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716798	0	31	0.0	-16.61	272.33	2.26	-14.35
N#CC1(CCCCN2C(=O)CCS2(=O)=O)CCC1	REAL250004716799	0	36	0.0	-18.75	304.52	4.14	-14.61
CCOC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716800	0	37	0.0	-18.80	312.94	3.65	-15.15
CC1(C)CN(C(=O)CN2C(=O)CCS2(=O)=O)CCO1	REAL250004716801	0	37	0.0	-21.58	300.09	0.59	-20.99
N#CC1=CC(F)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716802	0	27	0.0	-15.35	261.20	3.23	-12.12
CC1=CC(Cl)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716803	0	29	0.0	-15.62	264.01	4.24	-11.38
CC(C)C1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716804	0	35	0.0	-15.79	286.32	4.91	-10.88
O=C1CCS(=O)(=O)N1CCC1C2CC3CC(C2)CC1C3	REAL250004716805	0	43	0.0	-13.38	310.41	5.20	-8.18
CC(C)(C)C1=NC(CN2C(=O)CCS2(=O)=O)=CO1	REAL250004716806	0	34	0.0	-17.37	293.61	0.03	-17.34
CCC1=C(CN2C(=O)CCS2(=O)=O)C(C)=NO1	REAL250004716807	0	31	0.0	-14.18	260.02	2.47	-11.71
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CC=C2OC1=O	REAL250004716808	0	31	0.0	-22.87	275.85	5.09	-17.78
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CN=C2C=C1	REAL250004716809	0	31	0.0	-16.82	273.18	3.18	-13.64
CC(C)(C)C1=COC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716810	0	34	0.0	-18.32	291.98	0.15	-18.17
CS(=O)(=O)[C@@H]1C[C@@]1(C#N)CN1C(=O)CCS1(=O)=O	REAL250004716811	0	30	0.0	-32.71	279.07	-0.58	-33.29
O=C1CC2(CCC2)C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716812	0	33	0.0	-19.37	272.60	3.27	-16.10
O=C1CCS(=O)(=O)N1CC1=NOC2=C1COCC2	REAL250004716813	0	30	0.0	-18.09	257.41	0.63	-17.46
CC(C)OCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716814	0	34	0.0	-19.06	301.78	-0.91	-19.97
O=C1CCS(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004716815	0	36	0.0	-13.09	282.94	4.22	-8.87
O=C(CN1C(=O)CCS1(=O)=O)C1=C(Cl)C=CS1	REAL250004716816	0	25	0.0	-20.18	259.62	2.42	-17.76
CN1N=NC(CN2C(=O)CCS2(=O)=O)=C1C(F)F	REAL250004716817	0	28	0.0	-18.50	250.31	0.02	-18.48
O=C1CCS(=O)(=O)N1CC1=NN(CC(F)(F)F)C=C1	REAL250004716818	0	29	0.0	-21.34	276.78	1.85	-19.49
O=C1CCS(=O)(=O)N1CC1=CC=NN1C1CCCC1	REAL250004716819	0	36	0.0	-14.79	290.42	3.18	-11.61
O=C1CCS(=O)(=O)N1CC1=CC=NN1CC(F)F	REAL250004716820	0	29	0.0	-19.96	266.92	1.47	-18.49
O=C(CN1C(=O)CCS1(=O)=O)C1CCCCO1	REAL250004716821	0	32	0.0	-20.85	272.94	2.05	-18.80
O=C1CCS(=O)(=O)N1CC1COC2=CC=CC=C21	REAL250004716822	0	31	0.0	-16.86	262.78	2.45	-14.41
O=C1CCS(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004716823	0	29	0.0	-14.97	262.30	3.62	-11.35
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1Cl	REAL250004716824	0	29	0.0	-13.11	267.72	3.93	-9.18
O=C1CCS(=O)(=O)N1CCC1=CC=C2OCCC2=C1	REAL250004716825	0	34	0.0	-16.68	291.78	3.38	-13.30
O=C1CCS(=O)(=O)N1CC1=CC=CC(C(F)(F)F)=N1	REAL250004716826	0	28	0.0	-18.04	269.54	2.05	-15.99
CC1=CC(CN2C(=O)CCS2(=O)=O)=C(C2CC2)N=N1	REAL250004716827	0	34	0.0	-20.79	290.76	3.10	-17.69
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1CF	REAL250004716828	0	29	0.0	-17.46	255.50	3.76	-13.70
CN1C(CN2C(=O)CCS2(=O)=O)CCS1(=O)=O	REAL250004716829	0	31	0.0	-22.26	267.54	-2.17	-24.43
O=C1CCS(=O)(=O)N1CC1CCCC2(CCC2)O1	REAL250004716830	0	37	0.0	-14.90	293.02	3.29	-11.61
O=C1CCS(=O)(=O)N1CCC1CCCC1(F)F	REAL250004716831	0	32	0.0	-16.55	268.63	3.18	-13.37
CC(C)C1=CN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716832	0	31	0.0	-19.44	273.87	-0.23	-19.67
O=C1CCS(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004716833	0	29	0.0	-15.84	255.81	2.45	-13.39
CCOC(=O)[C@@H]1C[C@H]1CN1C(=O)CCS1(=O)=O	REAL250004716834	0	32	0.0	-18.23	283.68	2.96	-15.27
O=C1CCS(=O)(=O)N1CCOC1CCSCC1	REAL250004716835	0	34	0.0	-15.77	289.00	2.67	-13.10
O=C(CCCC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716836	0	37	0.0	-21.33	321.10	5.28	-16.05
O=C1CCS(=O)(=O)N1CC1=CC=CC(C(F)(F)F)=N1	REAL250004716837	0	28	0.0	-18.04	269.54	2.05	-15.99
COC1=CC(C)=NC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716838	0	31	0.0	-18.40	278.16	-0.88	-19.28
O=C1CCS(=O)(=O)N1CC1CC(F)(F)CO1	REAL250004716839	0	27	0.0	-16.41	241.88	0.82	-15.59
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716840	0	32	0.0	-14.11	270.69	4.03	-10.08
CCOC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1F	REAL250004716841	0	33	0.0	-16.32	289.82	3.12	-13.20
CC(C)C1=NOC=C1CN1C(=O)CCS1(=O)=O	REAL250004716842	0	31	0.0	-17.91	272.02	2.33	-15.58
CCOC1=CC(CN2C(=O)CCS2(=O)=O)=CC=N1	REAL250004716843	0	32	0.0	-15.82	281.67	0.46	-15.36
C[C@@H]1C[C@H](CN2C(=O)CCS2(=O)=O)C[C@H](C)O1	REAL250004716844	0	36	0.0	-14.55	285.16	2.03	-12.52
O=C1CCS(=O)(=O)N1CCCC1CCCCC1	REAL250004716845	0	38	0.0	-13.74	297.96	4.49	-9.25
O=C1CCS(=O)(=O)N1CC1=NC2=C(F)C=CC=C2O1	REAL250004716846	0	28	0.0	-22.82	263.18	-0.15	-22.97
O=C1CCS(=O)(=O)N1CC1=CC=C2COCCC2=C1	REAL250004716847	0	34	0.0	-15.56	287.65	2.87	-12.69
O=C1CCS(=O)(=O)N1CC1=CC=C(N2C=CC=N2)N=C1	REAL250004716848	0	32	0.0	-17.43	288.06	3.31	-14.12
CCOCC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716849	0	32	0.0	-17.30	296.59	0.49	-16.81
CCC1=CC=C([N+](=O)[O-])C=C1CN1C(=O)CCS1(=O)=O	REAL250004716850	0	34	0.0	-18.48	294.82	5.01	-13.47
COC(=O)C1CCCCC1CN1C(=O)CCS1(=O)=O	REAL250004716851	0	38	0.0	-17.80	302.45	3.72	-14.08
O=C1CCS(=O)(=O)N1CC1OCC2CCOC12	REAL250004716852	0	32	0.0	-17.61	260.44	0.09	-17.52
O=C(CN1C(=O)CCS1(=O)=O)C1=CSC=C1	REAL250004716853	0	25	0.0	-21.04	246.21	1.78	-19.26
O=C1CCS(=O)(=O)N1CC1=C(Cl)C=NC=C1Cl	REAL250004716854	0	25	0.0	-12.73	247.40	1.85	-10.88
O=C1CCS(=O)(=O)N1C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004716855	0	33	0.0	-15.38	283.59	4.90	-10.48
CC(C)(CCN1C(=O)CCS1(=O)=O)C(F)(F)F	REAL250004716856	0	31	0.0	-15.13	265.95	2.46	-12.67
O=C1CCS(=O)(=O)N1CC1=CC([N+](=O)[O-])=CC=C1F	REAL250004716857	0	28	0.0	-16.86	261.15	3.45	-13.41
O=C1CCS(=O)(=O)N1CC1=C(C2CCC2)OC=N1	REAL250004716858	0	32	0.0	-17.38	269.89	0.17	-17.21
CC(C)CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716859	0	38	0.0	-15.56	305.59	5.58	-9.98
CC1=CC=C([N+](=O)[O-])C=C1CN1C(=O)CCS1(=O)=O	REAL250004716860	0	31	0.0	-19.14	276.00	4.37	-14.77
CC1=NC(CN2C(=O)CCS2(=O)=O)=CC(=O)N1	REAL250004716861	0	28	0.0	-21.67	253.50	-0.29	-21.96
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)N=C1	REAL250004716862	0	26	0.0	-16.59	250.09	1.39	-15.20
O=C1CCS(=O)(=O)N1CC#CC1=CC=CS1	REAL250004716863	0	25	0.0	-18.11	252.13	3.35	-14.76
COC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716864	0	35	0.0	-15.83	303.04	4.02	-11.81
O=C1CCS(=O)(=O)N1CC1=CC=CN2C=CN=C12	REAL250004716865	0	29	0.0	-20.23	257.10	3.68	-16.55
O=C1CCS(=O)(=O)N1CC1=CC=CC2=NC=NN21	REAL250004716866	0	28	0.0	-20.56	251.80	3.36	-17.20
O=C1CCS(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004716867	0	25	0.0	-17.20	245.91	1.39	-15.81
O=C1CCS(=O)(=O)N1CC1CC2COCCC2O1	REAL250004716868	0	35	0.0	-15.99	281.92	0.81	-15.18
O=C1CCS(=O)(=O)N1C[C@@H]1C[C@H]2COC[C@H]2O1	REAL250004716869	0	32	0.0	-15.93	260.31	0.30	-15.63
COC(C)(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716870	0	34	0.0	-19.44	293.19	-1.67	-21.11
CC1=CC(Cl)=NC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716871	0	28	0.0	-16.52	267.60	2.07	-14.45
CC(CN1C(=O)CCS1(=O)=O)CC(F)(F)F	REAL250004716872	0	28	0.0	-15.02	244.11	2.00	-13.02
O=C1CCS(=O)(=O)N1CC1CC2(CO1)CCCCC2	REAL250004716873	0	40	0.0	-14.40	303.57	3.94	-10.46
CC(C)(CCN1C(=O)CCS1(=O)=O)C(F)(F)F	REAL250004716874	0	31	0.0	-15.13	265.95	2.46	-12.67
CC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1[N+](=O)[O-]	REAL250004716875	0	31	0.0	-21.70	279.88	4.63	-17.07
O=C1CCS(=O)(=O)N1CCSC1CCCCC1	REAL250004716876	0	36	0.0	-14.55	300.37	4.41	-10.14
CC1(C)CC(CN2C(=O)CCS2(=O)=O)CCO1	REAL250004716877	0	36	0.0	-14.43	277.57	1.67	-12.76
CC1CC(C)CC(CN2C(=O)CCS2(=O)=O)C1	REAL250004716878	0	38	0.0	-12.77	284.40	3.85	-8.92
O=C1CCS(=O)(=O)N1CC#CC1CCCCC1	REAL250004716879	0	34	0.0	-15.99	285.99	4.54	-11.45
CC1=CC=CC=C1CCN1C(=O)CCS1(=O)=O	REAL250004716880	0	32	0.0	-14.79	271.02	4.02	-10.77
O=C1CCS(=O)(=O)N1CC1CCCC1C(F)(F)F	REAL250004716881	0	32	0.0	-12.64	268.77	3.17	-9.47
O=C1CCS(=O)(=O)N1CC1CCC(F)(F)CO1	REAL250004716882	0	30	0.0	-16.88	259.33	1.56	-15.32
COC(CN1C(=O)CCS1(=O)=O)C1CCCOC1	REAL250004716883	0	37	0.0	-14.70	291.55	1.04	-13.66
O=C1CCS(=O)(=O)N1CC1=CC2=NC=NN2C=C1	REAL250004716884	0	28	0.0	-19.79	254.91	3.21	-16.58
O=C1CCS(=O)(=O)N1CCSC1CCOC1	REAL250004716885	0	31	0.0	-15.51	275.42	1.24	-14.27
O=C1CCS(=O)(=O)N1CCSC1CCOCC1	REAL250004716886	0	34	0.0	-15.65	291.60	2.00	-13.65
N#CC1(OCCN2C(=O)CCS2(=O)=O)CCOCC1	REAL250004716887	0	35	0.0	-18.50	292.18	0.32	-18.18
O=C1CCS(=O)(=O)N1CC1CCCC12CCOCC2	REAL250004716888	0	40	0.0	-14.06	295.33	2.47	-11.59
O=C1CCS(=O)(=O)N1CC1=CC2=NC=CC=C2C=C1	REAL250004716889	0	31	0.0	-18.43	272.98	3.19	-15.24
CC(C)(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716890	0	34	0.0	-16.64	292.00	2.83	-13.81
COC(=O)C1=C(CN2C(=O)CCS2(=O)=O)OC=C1	REAL250004716891	0	29	0.0	-19.68	264.05	1.81	-17.87
O=C1CCS(=O)(=O)N1CC1CCCC2(CCOC2)O1	REAL250004716892	0	38	0.0	-14.35	295.05	1.81	-12.54
O=C1CCS(=O)(=O)N1CC1=CN2C=CC=C(F)C2=N1	REAL250004716893	0	29	0.0	-24.25	267.83	3.36	-20.89
CN(C)C1=NC=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716894	0	30	0.0	-17.59	275.52	1.77	-15.82
O=C(OCN1C(=O)CCS1(=O)=O)N1CCOCC1	REAL250004716895	0	32	0.0	-19.79	269.74	-0.78	-20.57
O=C1CCS(=O)(=O)N1CCOC1=CC=C2OCOC2=C1	REAL250004716896	0	33	0.0	-18.56	287.91	1.53	-17.03
O=C1CCS(=O)(=O)N1CC1=NN(CCF)C=C1	REAL250004716897	0	29	0.0	-18.23	265.42	1.50	-16.73
CCC1=NC(CN2C(=O)CCS2(=O)=O)=CC(=O)N1	REAL250004716898	0	31	0.0	-20.78	271.09	0.77	-20.01
O=C1CCS(=O)(=O)N1CCC1=CC=CC=C1CO	REAL250004716899	0	33	0.0	-16.17	280.60	0.83	-15.34
N#CC1=C(CN2C(=O)CCS2(=O)=O)C=CS1	REAL250004716900	0	24	0.0	-16.41	233.17	2.51	-13.90
O=C1CCS(=O)(=O)N1CC1CCCCNC1=O	REAL250004716901	0	33	0.0	-19.51	255.13	-0.62	-20.13
COC1=CC(C)=C(CN2C(=O)CCS2(=O)=O)C=N1	REAL250004716902	0	32	0.0	-18.25	274.83	0.40	-17.85
O=C1CCS(=O)(=O)N1CCCOCC1=CC=CC=C1	REAL250004716903	0	36	0.0	-16.93	311.41	3.61	-13.32
O=C1CCS(=O)(=O)N1CC1=CC2=NSN=C2C=C1	REAL250004716904	0	27	0.0	-17.27	257.98	1.11	-16.16
CCCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716905	0	34	0.0	-16.48	292.84	3.14	-13.34
O=C1CCS(=O)(=O)N1CC1CCC2(CCOC2)O1	REAL250004716906	0	35	0.0	-16.20	284.97	0.30	-15.90
O=C1CCS(=O)(=O)N1CC1CC2(CCCC2)CO1	REAL250004716907	0	37	0.0	-14.53	289.34	3.39	-11.14
COC(=O)C1=NN(C)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716908	0	32	0.0	-19.77	283.89	0.99	-18.78
N#CC1(OCCN2C(=O)CCS2(=O)=O)CCOC1	REAL250004716909	0	32	0.0	-17.26	278.68	-0.16	-17.42
O=C1CCS(=O)(=O)N1C1CCCC=C1Br	REAL250004716910	0	27	0.0	-13.08	244.42	2.93	-10.15
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(F)=C1	REAL250004716911	0	29	0.0	-15.57	254.33	3.46	-12.11
O=C1CCS(=O)(=O)N1CC1CCCC(C2CC2)O1	REAL250004716912	0	37	0.0	-13.96	285.73	2.71	-11.25
O=C1CCS(=O)(=O)N1CC1CC2(CO1)CCOCC2	REAL250004716913	0	38	0.0	-16.09	297.97	1.04	-15.05
O=C1CCS(=O)(=O)N1CC1=NC2=C(CCCC2)S1	REAL250004716914	0	32	0.0	-16.83	282.95	2.53	-14.30
CC1(C)OCC(CCN2C(=O)CCS2(=O)=O)O1	REAL250004716915	0	34	0.0	-16.36	286.28	0.92	-15.44
O=C1CCS(=O)(=O)N1CC1=CC=CC2=NC=CN21	REAL250004716916	0	29	0.0	-17.55	251.53	3.03	-14.52
O=C1CCS(=O)(=O)N1CC1=CSC2=CN=CN12	REAL250004716917	0	26	0.0	-15.56	245.16	2.84	-12.72
O=C1CCS(=O)(=O)N1CC1(CC2=CC=CC=C2)CC1	REAL250004716918	0	36	0.0	-14.26	290.80	5.65	-8.61
N#CC1(OCCN2C(=O)CCS2(=O)=O)CCC1	REAL250004716919	0	31	0.0	-16.93	272.22	1.85	-15.08
O=C1CCS(=O)(=O)N1CCC1=CC=C(Cl)N=C1	REAL250004716920	0	28	0.0	-16.48	267.60	2.19	-14.29
O=C1CCS(=O)(=O)N1CC1=CC=C2CCOCC2=C1	REAL250004716921	0	34	0.0	-15.65	287.66	2.87	-12.78
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)S1	REAL250004716922	0	28	0.0	-20.21	267.53	2.71	-17.50
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716923	0	27	0.0	-20.19	254.43	1.06	-19.13
CC1=C(C(=O)CN2C(=O)CCS2(=O)=O)SN=N1	REAL250004716924	0	26	0.0	-19.63	254.43	0.14	-19.49
CC1=C(C(=O)CN2C(=O)CCS2(=O)=O)OC=N1	REAL250004716925	0	27	0.0	-21.24	250.03	-1.69	-22.93
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C(Cl)O1	REAL250004716926	0	25	0.0	-17.89	254.50	1.58	-16.31
CC1=CSC(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716927	0	28	0.0	-18.87	267.56	2.57	-16.30
CC1=NOC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716928	0	27	0.0	-22.39	252.31	1.02	-21.37
O=C1CCS(=O)(=O)N1CCC1CCCC(=O)O1	REAL250004716929	0	32	0.0	-20.65	273.11	2.55	-18.10
CCCN1C=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716930	0	32	0.0	-18.66	280.33	2.12	-16.54
N#CC(OCCN1C(=O)CCS1(=O)=O)C1CC1	REAL250004716931	0	31	0.0	-17.16	279.15	2.37	-14.79
O=C1CCS(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004716932	0	33	0.0	-14.55	283.17	4.88	-9.67
O=C1CCS(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004716933	0	33	0.0	-14.55	283.17	4.88	-9.67
CC(C)(C)C1=NC=C(CN2C(=O)CCS2(=O)=O)C=N1	REAL250004716934	0	36	0.0	-15.03	304.35	2.77	-12.26
O=C1CCS(=O)(=O)N1CC1=CN=C(C2CC2)N=C1	REAL250004716935	0	31	0.0	-15.48	274.72	2.47	-13.01
CC1=C(C(=O)CN2C(=O)CCS2(=O)=O)SC=C1	REAL250004716936	0	28	0.0	-19.67	262.61	2.57	-17.10
COCC1=NOC=C1CN1C(=O)CCS1(=O)=O	REAL250004716937	0	29	0.0	-19.02	263.14	0.03	-18.99
O=C1CCS(=O)(=O)N1CCC1=CC=CC(Cl)=C1	REAL250004716938	0	29	0.0	-14.79	272.62	4.06	-10.73
COC1=CC=CC(C(F)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716939	0	33	0.0	-17.10	286.46	2.98	-14.12
O=C1CCS(=O)(=O)N1CC1=C(C(F)F)OC=N1	REAL250004716940	0	25	0.0	-17.56	232.16	-1.47	-19.03
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CN=C1	REAL250004716941	0	27	0.0	-19.59	250.06	1.02	-18.57
O=C(CN1C(=O)CCS1(=O)=O)C1=CSN=C1	REAL250004716942	0	24	0.0	-21.68	240.79	0.52	-21.16
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=NN1C	REAL250004716943	0	31	0.0	-23.41	278.87	1.22	-22.19
CC1=C(CN2C(=O)CCS2(=O)=O)C(C(F)(F)F)=CO1	REAL250004716944	0	29	0.0	-14.39	258.03	2.72	-11.67
O=C1CCS(=O)(=O)N1CC1=NC2=C(COCC2)S1	REAL250004716945	0	30	0.0	-17.32	273.85	0.12	-17.20
O=C1CCS(=O)(=O)N1CC1CCC(F)(F)CC1	REAL250004716946	0	32	0.0	-14.86	262.77	3.04	-11.82
COC1=CC=C(F)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716947	0	30	0.0	-16.53	262.34	2.07	-14.46
COCC1=NN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716948	0	28	0.0	-21.42	260.19	-5.22	-26.64
CC1=NOC(C(C)C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716949	0	34	0.0	-13.48	277.83	3.11	-10.37
CCC(CN1C(=O)CCS1(=O)=O)CC(F)(F)F	REAL250004716950	0	31	0.0	-13.32	261.46	2.62	-10.70
CC1(C)CC(CCN2C(=O)CCS2(=O)=O)C(=O)N1	REAL250004716951	0	36	0.0	-20.87	296.02	0.30	-20.57
O=C(CN1C(=O)CCS1(=O)=O)C1=CN=C2N=CC=CN12	REAL250004716952	0	30	0.0	-27.62	275.08	3.76	-23.86
O=C(CN1C(=O)CCS1(=O)=O)C1=CC2=CC=CC=C2N1	REAL250004716953	0	32	0.0	-20.36	288.68	2.79	-17.57
O=C1CCS(=O)(=O)N1CCC1CC2CCC1C2	REAL250004716954	0	36	0.0	-13.72	281.05	4.07	-9.65
O=C1CCS(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004716955	0	29	0.0	-20.48	261.02	0.80	-19.68
CC1=CC=C(F)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716956	0	29	0.0	-15.87	255.75	3.61	-12.26
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1Cl	REAL250004716957	0	29	0.0	-13.11	267.72	3.93	-9.18
CC1(C)CCCN1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716958	0	36	0.0	-20.28	293.19	2.06	-18.22
O=C1CCS(=O)(=O)N1CC=CBr	REAL250004716959	0	20	0.0	-14.34	208.56	1.04	-13.30
CC1=NC(C)=C(C(=O)CN2C(=O)CCS2(=O)=O)S1	REAL250004716960	0	30	0.0	-20.70	279.82	1.41	-19.29
CC1=CC(Cl)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716961	0	29	0.0	-14.21	272.09	3.95	-10.26
CC(C)(C)O[C@H]1C[C@@H](CN2C(=O)CCS2(=O)=O)C1	REAL250004716962	0	39	0.0	-14.63	312.33	2.93	-11.70
N#CC1=CC(CN2C(=O)CCS2(=O)=O)=C(F)C=C1F	REAL250004716963	0	27	0.0	-16.32	259.49	3.20	-13.12
CC(C)(C)[Si](C)(C)OCN1C(=O)CCS1(=O)=O	REAL250004716964	0	38	0.0	-16.52	313.12	3.22	-13.30
O=C1CCS(=O)(=O)N1CC1=COC(C(F)(F)F)=N1	REAL250004716965	0	25	0.0	-16.86	251.40	-1.45	-18.31
O=C1CCS(=O)(=O)N1CC1=COC(C(F)F)=N1	REAL250004716966	0	25	0.0	-19.75	245.06	-1.62	-21.37
O=C(CN1C(=O)CCS1(=O)=O)C1=CN=C2NC=CC=C12	REAL250004716967	0	31	0.0	-36.26	278.64	1.99	-34.27
CC(=O)OC1=CC(C)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716968	0	35	0.0	-19.84	310.94	4.67	-15.17
O=C1CCS(=O)(=O)N1CC1=CC=C2CCOCC2=C1	REAL250004716969	0	34	0.0	-15.65	287.66	2.87	-12.78
O=C1CCS(=O)(=O)N1CC1=CC=C2COCCC2=C1	REAL250004716970	0	34	0.0	-15.56	287.65	2.87	-12.69
CN(C(=O)CN1C(=O)CCS1(=O)=O)C1CCCC1	REAL250004716971	0	36	0.0	-20.12	292.23	2.23	-17.89
O=C(CN1C(=O)CCS1(=O)=O)N1CCC2=CC=CC=C21	REAL250004716972	0	34	0.0	-22.01	288.64	3.14	-18.87
CCN1C=C(C(=O)CN2C(=O)CCS2(=O)=O)C=N1	REAL250004716973	0	31	0.0	-21.04	281.58	1.56	-19.48
O=C1CCS(=O)(=O)N1CC1CCC2C(C1)C2(F)F	REAL250004716974	0	33	0.0	-16.07	268.17	3.57	-12.50
O=C1CCS(=O)(=O)N1CC1CC2(CC2(F)F)C1	REAL250004716975	0	30	0.0	-15.51	265.84	3.47	-12.04
O=C1CCS(=O)(=O)N1CC1(C2CCCCO2)CC1	REAL250004716976	0	37	0.0	-14.36	281.94	3.25	-11.11
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1F	REAL250004716977	0	29	0.0	-13.52	258.98	3.52	-10.00
O=C1CCS(=O)(=O)N1CC1=C2SC=CC2=CC=C1	REAL250004716978	0	29	0.0	-18.04	265.67	4.53	-13.51
CC1=NN(C)C(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716979	0	31	0.0	-20.20	277.13	1.23	-18.97
O=C1CCS(=O)(=O)N1CC1CN2CC(CCC2=O)O1	REAL250004716980	0	35	0.0	-20.07	280.04	1.41	-18.66
O=C1CCS(=O)(=O)N1CC1=C(C(F)(F)F)OC=N1	REAL250004716981	0	25	0.0	-17.33	239.36	-1.20	-18.53
O=C1CCS(=O)(=O)N1CC1CC2=CC=CC=C2O1	REAL250004716982	0	31	0.0	-17.10	266.29	3.63	-13.47
O=C1CCS(=O)(=O)N1CC1=CON=C1C1CCC1	REAL250004716983	0	32	0.0	-14.11	265.14	3.22	-10.89
CN1N=NC(CN2C(=O)CCS2(=O)=O)=C1C(F)(F)F	REAL250004716984	0	28	0.0	-17.69	257.11	-0.01	-17.70
CC(C)(C)CNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716985	0	35	0.0	-20.74	291.67	0.59	-20.15
O=C1CCS(=O)(=O)N1CC1=NN=C(N2CCCC2)O1	REAL250004716986	0	33	0.0	-20.14	285.06	-3.72	-23.86
COC1=CC=C(F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716987	0	30	0.0	-14.22	260.45	3.46	-10.76
O=C(CN1C(=O)CCS1(=O)=O)N1CCOCC1	REAL250004716988	0	31	0.0	-20.68	263.40	-0.94	-21.62
CC1=C(Cl)C=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716989	0	29	0.0	-15.86	261.38	4.13	-11.73
CC(F)(F)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716990	0	27	0.0	-18.43	259.42	-0.75	-19.18
COC(=O)CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716991	0	35	0.0	-21.34	302.36	4.43	-16.91
CC1=NC(Cl)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716992	0	28	0.0	-17.73	260.65	2.27	-15.46
CC(C)(C)OC(=O)CCCCN1C(=O)CCS1(=O)=O	REAL250004716993	0	40	0.0	-16.96	327.65	4.14	-12.82
O=C1CCS(=O)(=O)N1CC1=CSC(Cl)=C1	REAL250004716994	0	23	0.0	-12.98	240.56	2.37	-10.61
COC1=CC=C(C)N=C1CN1C(=O)CCS1(=O)=O	REAL250004716995	0	32	0.0	-17.58	274.29	1.92	-15.66
CC1=CC(CN2C(=O)CCS2(=O)=O)=CN=C1Cl	REAL250004716996	0	28	0.0	-15.55	264.52	2.01	-13.54
CC(=O)NC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716997	0	33	0.0	-16.11	273.78	2.57	-13.54
O=C1CC(C2=CC=C(CN3C(=O)CCS3(=O)=O)C=C2)C1	REAL250004716998	0	35	0.0	-17.35	302.40	4.47	-12.88
O=C1CCS(=O)(=O)N1CC1CCC2C(CC1)C2(F)F	REAL250004716999	0	36	0.0	-14.57	285.43	4.19	-10.38
COC1(OC)CC(CN2C(=O)CCS2(=O)=O)C1	REAL250004717000	0	34	0.0	-15.26	284.30	0.75	-14.51
O=C1CCS(=O)(=O)N1CC1CC(C(F)(F)F)C1	REAL250004717001	0	29	0.0	-14.11	260.84	2.82	-11.29
CS(=O)(=O)CCC(=O)CN1C(=O)CCS1(=O)=O	REAL250004717002	0	30	0.0	-25.30	282.07	-1.72	-27.02
C=CCC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004717003	0	33	0.0	-15.88	280.16	4.95	-10.93
C=CCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004717004	0	33	0.0	-13.84	288.03	4.81	-9.03
O=C1CCS(=O)(=O)N1CC1CCC2(CC2(F)F)CC1	REAL250004717005	0	36	0.0	-14.59	294.99	4.38	-10.21
CC1(C)CCCC(CN2C(=O)CCS2(=O)=O)C1	REAL250004717006	0	38	0.0	-12.86	285.86	3.79	-9.07
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=NC=C1	REAL250004717007	0	27	0.0	-21.29	250.07	1.05	-20.24
CCC1=CSC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717008	0	28	0.0	-16.04	262.15	1.30	-14.74
CCOC(=O)C1=CON=C1CN1C(=O)CCS1(=O)=O	REAL250004717009	0	31	0.0	-19.67	278.52	2.43	-17.24
COC1=NC=C(CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004717010	0	32	0.0	-15.08	279.62	0.24	-14.84
CC(C)C1=NC=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004717011	0	31	0.0	-15.86	283.15	2.10	-13.76
COCC1=CC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004717012	0	29	0.0	-18.71	265.01	-0.01	-18.72
O=C1CCS(=O)(=O)N1CC1=NOC2=C1CCCCC2	REAL250004717013	0	35	0.0	-17.02	282.51	3.23	-13.79
CC(C)(C)C1=NOC=C1CN1C(=O)CCS1(=O)=O	REAL250004717014	0	34	0.0	-17.82	282.95	2.60	-15.22
CC(C)=C(Br)CN1C(=O)CCS1(=O)=O	REAL250004717015	0	26	0.0	-13.24	237.62	2.37	-10.87
CC(C)(C)OCCCCCCN1C(=O)CCS1(=O)=O	REAL250004717016	0	44	0.0	-15.22	350.10	4.04	-11.18
CCC1CCC(CN2C(=O)CCS2(=O)=O)CC1	REAL250004717017	0	38	0.0	-12.85	283.68	3.91	-8.94
O=C1CCS(=O)(=O)N1CC1CCCCC1C(F)(F)F	REAL250004717018	0	35	0.0	-13.94	271.89	3.37	-10.57
O=C(CN1C(=O)CCS1(=O)=O)C1(C(F)(F)F)CC1	REAL250004717019	0	28	0.0	-16.59	261.16	2.09	-14.50
O=C1CCS(=O)(=O)N1CC1=CSC(C(F)(F)F)=C1	REAL250004717020	0	26	0.0	-13.37	264.17	2.95	-10.42
O=C1CCS(=O)(=O)N1CC1=C(C(F)(F)F)SC=C1	REAL250004717021	0	26	0.0	-16.56	258.64	3.13	-13.43
O=C1CCS(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004717022	0	29	0.0	-17.18	261.61	2.44	-14.74
O=C1CCS(=O)(=O)N1CC1CCC2(CC2(F)F)C1	REAL250004717023	0	33	0.0	-14.56	277.03	4.18	-10.38
CCOC(=O)OCCN1C(=O)CCS1(=O)=O	REAL250004717024	0	29	0.0	-17.84	261.56	1.74	-16.10
O=C1CCS(=O)(=O)N1CC1CCCCC12CCC2	REAL250004717025	0	39	0.0	-12.81	287.14	4.25	-8.56
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=NC=C1	REAL250004717026	0	27	0.0	-21.29	250.07	1.05	-20.24
O=C(CN1C(=O)CCS1(=O)=O)C1=CN=C2C=CC=CN12	REAL250004717027	0	31	0.0	-25.18	280.12	3.22	-21.96
O=C1CCS(=O)(=O)N1CC1=NOC(N2CCCC2)=N1	REAL250004717028	0	33	0.0	-19.03	284.66	-1.52	-20.55
CN(C)C1=NN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004717029	0	29	0.0	-21.08	262.44	-3.39	-24.47
CC(C)N1CC(C)(CN2C(=O)CCS2(=O)=O)C1=O	REAL250004717030	0	36	0.0	-17.21	296.00	1.72	-15.49
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C(F)=C1F	REAL250004717031	0	26	0.0	-15.76	254.71	3.60	-12.16
CC1=NC(CN2C(=O)CCS2(=O)=O)=C(C)S1	REAL250004717032	0	28	0.0	-15.93	254.27	1.31	-14.62
CC1CCC(CCN2C(=O)CCS2(=O)=O)CC1	REAL250004717033	0	38	0.0	-13.63	297.51	4.31	-9.32
O=C1CCS(=O)(=O)N1CC1=CSC=C1C(F)(F)F	REAL250004717034	0	26	0.0	-16.11	257.20	2.91	-13.20
O=C1CCS(=O)(=O)N1CCCCCC1OCCO1	REAL250004717035	0	37	0.0	-16.72	307.80	1.77	-14.95
COCC1=NC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717036	0	31	0.0	-18.48	279.65	-0.30	-18.78
COCCOCCCN1C(=O)CCS1(=O)=O	REAL250004717037	0	33	0.0	-17.84	285.13	-0.18	-18.02
CC(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717038	0	30	0.0	-17.64	268.30	-0.53	-18.17
N#CC1=CC(F)=CC(C#CCN2C(=O)CCS2(=O)=O)=C1	REAL250004717039	0	29	0.0	-17.64	289.35	4.74	-12.90
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C(C)=N1	REAL250004717040	0	32	0.0	-18.13	274.90	0.39	-17.74
O=C1CCS(=O)(=O)N1C[C@@H]1CC=CC[C@H]1C(F)(F)F	REAL250004717041	0	33	0.0	-14.27	272.77	4.03	-10.24
O=C(CN1C(=O)CCS1(=O)=O)CC(F)(F)F	REAL250004717042	0	24	0.0	-22.88	235.63	1.13	-21.75
O=C(CN1C(=O)CCS1(=O)=O)C1=CC(F)=CC(F)=C1	REAL250004717043	0	28	0.0	-17.99	267.88	2.92	-15.07
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)O1	REAL250004717044	0	28	0.0	-20.51	259.37	1.80	-18.71
CC(C)OC(=O)OCN1C(=O)CCS1(=O)=O	REAL250004717045	0	29	0.0	-18.46	255.80	1.52	-16.94
CN1C([N+](=O)[O-])=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004717046	0	28	0.0	-17.07	255.56	2.70	-14.37
N#CCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717047	0	29	0.0	-23.87	270.93	2.08	-21.79
CC(=O)NCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004717048	0	36	0.0	-19.11	316.12	1.80	-17.31
O=C1CCS(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1F	REAL250004717049	0	28	0.0	-20.87	258.57	3.67	-17.20
CC1=NC2=CC=CC(CN3C(=O)CCS3(=O)=O)=C2O1	REAL250004717050	0	31	0.0	-17.93	271.27	1.45	-16.48
CC(F)(F)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717051	0	31	0.0	-15.57	283.19	2.73	-12.84
O=C1CCS(=O)(=O)N1CC1=NOC(C2CCCC2)=C1	REAL250004717052	0	35	0.0	-17.25	296.90	3.61	-13.64
O=C1CCS(=O)(=O)N1CCC=CBr	REAL250004717053	0	23	0.0	-14.02	230.26	1.80	-12.22
CC(C)(C)C1CC(CN2C(=O)CCS2(=O)=O)C1	REAL250004717054	0	38	0.0	-12.93	290.04	4.16	-8.77
CC1(C)CC(CCN2C(=O)CCS2(=O)=O)CO1	REAL250004717055	0	36	0.0	-15.21	293.02	2.07	-13.14
O=C1CCS(=O)(=O)N1CC1CC2(C1)CC(F)(F)C2	REAL250004717056	0	33	0.0	-15.15	283.80	3.86	-11.29
O=C1CCS(=O)(=O)N1CC1=NC=C(C2=CC=CC=C2)O1	REAL250004717057	0	32	0.0	-20.42	289.37	1.29	-19.13
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=N1	REAL250004717058	0	29	0.0	-15.06	259.61	-0.50	-15.56
COC1=CC=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004717059	0	29	0.0	-17.44	253.38	1.47	-15.97
CC1=CN=C(F)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004717060	0	28	0.0	-17.68	249.46	1.54	-16.14
CC1=CC(F)=NC=C1CN1C(=O)CCS1(=O)=O	REAL250004717061	0	28	0.0	-18.56	249.54	1.84	-16.72
O=C1CCS(=O)(=O)N1CC1CCC(CO)CO1	REAL250004717062	0	34	0.0	-16.52	274.37	-1.16	-17.68
CC1(C)COCC(CN2C(=O)CCS2(=O)=O)O1	REAL250004717063	0	34	0.0	-15.04	273.44	1.25	-13.79
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C(F)=C1	REAL250004717064	0	30	0.0	-15.10	261.72	2.33	-12.77
CCC1=NSC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717065	0	27	0.0	-16.19	257.55	0.68	-15.51
O=C1CCS(=O)(=O)N1CC1=CC=CC(OCC2CC2)=C1	REAL250004717066	0	37	0.0	-15.54	315.23	4.63	-10.91
COCCCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004717067	0	39	0.0	-15.27	330.39	4.11	-11.16
O=C1CCS(=O)(=O)N1CC1(C2CCCO2)CC1	REAL250004717068	0	34	0.0	-14.10	268.56	2.43	-11.67
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004717069	0	31	0.0	-17.90	276.46	4.02	-13.88
CCCCCSCCN1C(=O)CCS1(=O)=O	REAL250004717070	0	35	0.0	-14.76	305.17	4.21	-10.55
CN1C=C(CN2C(=O)CCS2(=O)=O)C(C(F)(F)F)=N1	REAL250004717071	0	29	0.0	-20.42	275.78	1.82	-18.60
O=C1CCS(=O)(=O)N1CC1=CC(C(F)(F)F)=CS1	REAL250004717072	0	26	0.0	-13.94	264.38	2.94	-11.00
O=C1CCS(=O)(=O)N1CC1=NC=CN=C1C(F)(F)F	REAL250004717073	0	27	0.0	-18.79	253.43	0.16	-18.63
CN1C=C([N+](=O)[O-])C(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717074	0	28	0.0	-22.70	259.27	1.36	-21.34
O=C1CCS(=O)(=O)N1CC1CCC(=C(F)F)CC1	REAL250004717075	0	33	0.0	-13.95	274.01	3.52	-10.43
COC1=NC(C)=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717076	0	31	0.0	-19.58	277.86	-1.97	-21.55
C=C(Br)CCN1C(=O)CCS1(=O)=O	REAL250004717077	0	23	0.0	-14.62	230.37	1.71	-12.91
O=C1CCS(=O)(=O)N1CC1CCC=CCCC1	REAL250004717078	0	36	0.0	-13.14	271.20	3.74	-9.40
CC1=NOC(C)=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717079	0	36	0.0	-11.10	295.91	1.31	-9.79
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NC(N)=O)C1=O	REAL250004717080	0	32	0.0	-27.32	276.53	-4.02	-31.34
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2=CC=CC=C2)C1=O	REAL250004717081	0	38	0.0	-11.87	313.24	2.75	-9.12
CC1=NN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717082	0	32	0.0	-16.23	278.11	-4.62	-20.85
CNC(=O)NC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717083	0	35	0.0	-27.51	298.46	-2.61	-30.12
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CC=CN2)C1=O	REAL250004717084	0	34	0.0	-18.19	291.07	0.27	-17.92
CCCCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717085	0	40	0.0	-15.96	327.30	-0.46	-16.42
CCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717086	0	34	0.0	-16.19	284.30	-2.00	-18.19
C=CCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717087	0	35	0.0	-15.95	297.11	-1.44	-17.39
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)OC(C)(C)C)C1=O	REAL250004717088	0	39	0.0	-12.75	313.60	1.64	-11.11
CC(C)OCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717089	0	37	0.0	-10.05	299.14	0.98	-9.07
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CN(C)C=C2)C1=O	REAL250004717090	0	37	0.0	-16.70	316.56	2.20	-14.50
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NCCC#N)C1=O	REAL250004717091	0	35	0.0	-23.54	305.16	-1.49	-25.03
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004717092	0	35	0.0	-12.27	305.14	2.79	-9.48
CC(C)OC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717093	0	36	0.0	-13.70	300.86	1.28	-12.42
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N2CCCC2)C1=O	REAL250004717094	0	38	0.0	-16.66	310.23	0.40	-16.26
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CC=CC=C2)C1=O	REAL250004717095	0	36	0.0	-15.71	306.99	2.43	-13.28
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCCC2)C1=O	REAL250004717096	0	40	0.0	-8.35	300.71	2.43	-5.92
CCCCOC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717097	0	39	0.0	-13.27	323.59	2.12	-11.15
CC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717098	0	37	0.0	-10.86	291.30	3.32	-7.54
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004717099	0	34	0.0	-10.86	286.54	2.59	-8.27
CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717100	0	34	0.0	-10.27	278.89	0.23	-10.04
CCOC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717101	0	33	0.0	-13.13	280.58	0.56	-12.57
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004717102	0	35	0.0	-11.40	307.13	2.84	-8.56
COC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717103	0	30	0.0	-13.81	258.66	-0.38	-14.19
CC1=CC=C(C)C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717104	0	40	0.0	-11.03	311.31	3.94	-7.09
CC(C)[C@@H]1NS(=O)(=O)N(CC=CC2=CC=CC=C2)C1=O	REAL250004717105	0	38	0.0	-10.86	317.05	3.72	-7.14
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004717106	0	34	0.0	-10.17	290.68	2.47	-7.70
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717107	0	34	0.0	-16.47	282.30	-0.91	-17.38
CC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717108	0	37	0.0	-9.42	307.68	3.12	-6.30
CC(C)CNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717109	0	40	0.0	-15.82	324.68	-0.49	-16.31
CCCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717110	0	37	0.0	-16.13	305.80	-1.23	-17.36
CCN(CC)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717111	0	40	0.0	-16.03	322.37	0.99	-15.04
CC(C)[C@@H]1NS(=O)(=O)N(CCCC2=CC=CC=C2)C1=O	REAL250004717112	0	40	0.0	-10.38	329.37	3.98	-6.40
COC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717113	0	38	0.0	-11.49	315.55	1.72	-9.77
CC(C)NC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717114	0	37	0.0	-16.14	304.91	-1.18	-17.32
CCC(C)NC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717115	0	40	0.0	-15.99	325.54	-0.22	-16.21
CC1=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CS1	REAL250004717116	0	33	0.0	-11.86	292.58	0.12	-11.74
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCCO2)C1=O	REAL250004717117	0	38	0.0	-10.25	299.70	0.73	-9.52
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NC2CC2)C1=O	REAL250004717118	0	35	0.0	-15.83	294.49	-1.14	-16.97
CC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717119	0	37	0.0	-9.52	307.44	3.09	-6.43
C=C(Cl)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717120	0	28	0.0	-9.44	252.39	0.59	-8.85
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CC(C)=C1	REAL250004717121	0	40	0.0	-9.54	329.22	3.75	-5.79
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717122	0	34	0.0	-9.43	292.73	2.51	-6.92
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C(C)(C)C)C1=O	REAL250004717123	0	38	0.0	-13.66	307.38	1.37	-12.29
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NO2)C1=O	REAL250004717124	0	30	0.0	-12.71	261.00	-0.01	-12.72
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004717125	0	34	0.0	-10.17	290.68	2.47	-7.70
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717126	0	33	0.0	-13.40	282.97	0.56	-12.84
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004717127	0	35	0.0	-10.87	280.73	0.34	-10.53
CC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717128	0	37	0.0	-9.52	307.44	3.09	-6.43
C#CCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717129	0	33	0.0	-15.92	290.06	-1.50	-17.42
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CC=CC=C2)C1=O	REAL250004717130	0	36	0.0	-15.71	306.99	2.43	-13.28
CC(C)[C@@H]1NS(=O)(=O)N(CCC(F)(F)F)C1=O	REAL250004717131	0	30	0.0	-9.30	265.86	0.54	-8.76
CC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717132	0	33	0.0	-13.12	282.97	0.59	-12.53
CC1=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717133	0	32	0.0	-14.56	277.55	-2.04	-16.60
CC(C)[C@@H]1NS(=O)(=O)N(CC=CCl)C1=O	REAL250004717134	0	28	0.0	-9.62	254.05	0.55	-9.07
COC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717135	0	38	0.0	-10.01	308.69	2.83	-7.18
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004717136	0	35	0.0	-12.27	305.14	2.79	-9.48
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NOC=C2)C1=O	REAL250004717137	0	30	0.0	-13.58	261.02	-0.26	-13.84
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004717138	0	35	0.0	-13.50	294.86	2.82	-10.68
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CC=CN2C)C1=O	REAL250004717139	0	37	0.0	-15.68	309.20	1.94	-13.74
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004717140	0	35	0.0	-10.87	280.73	0.34	-10.53
CC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717141	0	37	0.0	-10.86	291.30	3.32	-7.54
CCC1=NN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717142	0	35	0.0	-15.68	299.62	-3.88	-19.56
CC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717143	0	32	0.0	-13.71	277.60	-1.96	-15.67
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N2CCC2)C1=O	REAL250004717144	0	35	0.0	-17.89	292.11	-0.40	-18.29
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004717145	0	38	0.0	-15.98	315.90	-0.45	-16.43
CCC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717146	0	35	0.0	-13.52	299.04	-1.34	-14.86
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004717147	0	33	0.0	-12.17	280.96	0.60	-11.57
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004717148	0	30	0.0	-11.68	270.62	-0.58	-12.26
CCN(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717149	0	37	0.0	-16.97	302.48	0.07	-16.90
CCCCC(CC)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717150	0	45	0.0	-8.03	341.62	3.49	-4.54
CCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717151	0	39	0.0	-8.75	312.46	2.52	-6.23
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCC2)C1=O	REAL250004717152	0	37	0.0	-8.25	286.39	2.25	-6.00
CCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717153	0	39	0.0	-8.75	312.46	2.52	-6.23
CCCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717154	0	45	0.0	-8.68	355.46	4.08	-4.60
CCCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717155	0	45	0.0	-8.68	355.46	4.08	-4.60
CCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717156	0	42	0.0	-8.71	333.96	3.30	-5.41
CCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717157	0	42	0.0	-8.71	333.96	3.30	-5.41
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC(=O)N(C)C=C2)C1=O	REAL250004717158	0	37	0.0	-18.70	308.60	1.19	-17.51
CCOC(=O)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717159	0	39	0.0	-14.34	325.28	1.91	-12.43
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NC=CN2C)C1=O	REAL250004717160	0	34	0.0	-13.80	281.14	0.91	-12.89
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004717161	0	33	0.0	-12.17	280.96	0.60	-11.57
CCCCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717162	0	40	0.0	-10.13	321.89	1.81	-8.32
CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717163	0	34	0.0	-10.27	278.89	0.23	-10.04
CC1=C(C)OC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717164	0	36	0.0	-14.81	304.10	-1.43	-16.24
C=C(Br)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717165	0	28	0.0	-9.09	255.75	0.72	-8.37
CC(C)[C@@H]1NS(=O)(=O)N(CCN2C=CC=N2)C1=O	REAL250004717166	0	34	0.0	-12.16	288.47	0.42	-11.74
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N(C)C2CC2)C1=O	REAL250004717167	0	38	0.0	-16.82	308.72	0.51	-16.31
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NCC#N)C1=O	REAL250004717168	0	32	0.0	-17.06	283.65	-2.26	-19.32
CCC1=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717169	0	35	0.0	-14.03	299.04	-1.28	-15.31
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717170	0	34	0.0	-9.43	292.73	2.51	-6.92
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004717171	0	34	0.0	-10.86	286.54	2.59	-8.27
CC(C)[C@@H]1NS(=O)(=O)N(C2C=CCCC2)C1=O	REAL250004717172	0	35	0.0	-8.88	276.60	1.76	-7.12
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN=NN2C)C1=O	REAL250004717173	0	32	0.0	-16.45	271.06	-1.42	-17.87
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN=C3CCCN23)C1=O	REAL250004717174	0	37	0.0	-19.09	306.60	1.96	-17.13
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)OC(C)(C)C)C1=O	REAL250004717175	0	39	0.0	-12.75	313.60	1.64	-11.11
CC(C)[C@@H]1NS(=O)(=O)N(CCN2C=NC=N2)C1=O	REAL250004717176	0	33	0.0	-13.57	283.23	1.85	-11.72
CC(C)[C@@H]1NS(=O)(=O)N(C[Si](C)(C)C)C1=O	REAL250004717177	0	36	0.0	-9.08	291.15	3.93	-5.15
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCCC2)C1=O	REAL250004717178	0	40	0.0	-8.35	300.71	2.43	-5.92
CC1=NON=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717179	0	32	0.0	-14.76	272.78	-0.93	-15.69
CC(C)[C@@H]1NS(=O)(=O)N(CCOCCO)C1=O	REAL250004717180	0	35	0.0	-12.60	290.26	-2.87	-15.47
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NO2)C1=O	REAL250004717181	0	30	0.0	-12.71	261.00	-0.01	-12.72
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CC(C)=C1	REAL250004717182	0	40	0.0	-9.54	329.22	3.75	-5.79
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2CC2)C1=O	REAL250004717183	0	33	0.0	-14.30	281.16	1.14	-13.16
CC(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717184	0	35	0.0	-14.14	289.12	0.94	-13.20
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004717185	0	38	0.0	-9.69	291.78	0.04	-9.65
CC(C)[C@@H]1NS(=O)(=O)N(CC(F)(F)C(F)F)C1=O	REAL250004717186	0	30	0.0	-13.66	268.45	0.67	-12.99
CCC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717187	0	40	0.0	-9.22	329.17	3.88	-5.34
CC(C)[C@@H]1NS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004717188	0	36	0.0	-21.52	311.61	-2.27	-23.79
COC(=O)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717189	0	36	0.0	-14.54	303.42	0.99	-13.55
CSCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717190	0	34	0.0	-10.73	292.55	1.42	-9.31
COCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717191	0	40	0.0	-10.60	324.64	0.81	-9.79
CC1=CN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717192	0	33	0.0	-14.17	283.44	-2.02	-16.19
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NC=NN2C)C1=O	REAL250004717193	0	33	0.0	-14.01	279.70	0.72	-13.29
C=C(CN1C(=O)[C@H](C(C)C)NS1(=O)=O)C(=O)OCC	REAL250004717194	0	37	0.0	-12.42	311.10	2.38	-10.04
CC(C)[C@@H]1NS(=O)(=O)N(CC2(C)COC2)C1=O	REAL250004717195	0	35	0.0	-9.38	276.23	-0.82	-10.20
CCSCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717196	0	34	0.0	-9.18	292.40	1.49	-7.69
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCOC2)C1=O	REAL250004717197	0	35	0.0	-10.75	274.53	-0.64	-11.39
CC(C)OCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717198	0	40	0.0	-10.58	323.77	0.96	-9.62
CC1=CC=CC(C)=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717199	0	40	0.0	-8.02	302.93	3.56	-4.46
CON(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717200	0	35	0.0	-14.41	294.60	-1.03	-15.44
CC1=CSC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717201	0	33	0.0	-11.90	292.58	0.15	-11.75
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004717202	0	38	0.0	-9.69	291.78	0.04	-9.65
COC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717203	0	30	0.0	-13.81	258.66	-0.38	-14.19
CCC1=CN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717204	0	36	0.0	-13.77	304.94	-1.24	-15.01
CC(C)[C@@H]1NS(=O)(=O)N(CC(Cl)=CCl)C1=O	REAL250004717205	0	28	0.0	-10.53	267.31	0.97	-9.56
CCOC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717206	0	33	0.0	-13.13	280.58	0.56	-12.57
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004717207	0	39	0.0	-14.29	311.79	2.22	-12.07
COC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717208	0	37	0.0	-12.59	313.22	-0.93	-13.52
CC(C)[C@@H]1NS(=O)(=O)N(CCCCCCCO)C1=O	REAL250004717209	0	43	0.0	-11.27	345.38	-0.04	-11.31
CCOCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717210	0	37	0.0	-10.64	303.34	0.22	-10.42
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCCC2)C1=O	REAL250004717211	0	40	0.0	-8.67	312.20	2.79	-5.88
COCCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717212	0	38	0.0	-11.93	312.51	-0.49	-12.42
CC(C)[C@@H]1NS(=O)(=O)N(CCCC(C)(C)C#N)C1=O	REAL250004717213	0	40	0.0	-12.50	323.82	2.27	-10.23
CC(C)[C@@H]1NS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004717214	0	36	0.0	-21.52	311.61	-2.27	-23.79
CC(C)[C@@H]1NS(=O)(=O)N(CC2(CO)COC2)C1=O	REAL250004717215	0	36	0.0	-12.03	287.35	-2.99	-15.02
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCOC2)C1=O	REAL250004717216	0	38	0.0	-10.23	295.06	0.21	-10.02
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NN1C	REAL250004717217	0	37	0.0	-14.60	309.26	0.62	-13.98
COCCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717218	0	36	0.0	-14.64	301.90	-0.59	-15.23
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCOC2=O)C1=O	REAL250004717219	0	37	0.0	-16.07	302.55	1.29	-14.78
COC1=NC=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717220	0	37	0.0	-11.45	306.51	0.22	-11.23
CSCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717221	0	34	0.0	-10.73	292.55	1.42	-9.31
CC(C)[C@@H]1NS(=O)(=O)N(CC=CCl)C1=O	REAL250004717222	0	28	0.0	-9.62	254.05	0.55	-9.07
CC(C)[C@@H]1NS(=O)(=O)N(CCCOC(C)(C)C)C1=O	REAL250004717223	0	43	0.0	-10.50	337.63	1.36	-9.14
CC(C)[C@@H]1NS(=O)(=O)N(CC2(C#N)CC2)C1=O	REAL250004717224	0	32	0.0	-14.35	269.93	1.58	-12.77
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NN2C)C1=O	REAL250004717225	0	34	0.0	-11.96	280.46	-0.07	-12.03
CC1=NC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)S1	REAL250004717226	0	33	0.0	-11.48	292.69	0.38	-11.10
COC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CC=N1	REAL250004717227	0	37	0.0	-11.85	311.35	-0.89	-12.74
COCC#CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717228	0	33	0.0	-12.91	285.61	-0.09	-13.00
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N(C)C2CC2)C1=O	REAL250004717229	0	38	0.0	-16.82	308.72	0.51	-16.31
COCCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717230	0	38	0.0	-11.93	312.51	-0.49	-12.42
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NC=CS2)C1=O	REAL250004717231	0	30	0.0	-11.58	270.83	-0.45	-12.03
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NC(C#N)=C2)C1=O	REAL250004717232	0	34	0.0	-13.76	301.90	0.95	-12.81
CCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717233	0	42	0.0	-8.71	333.96	3.30	-5.41
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N2CCCC2)C1=O	REAL250004717234	0	38	0.0	-16.66	310.23	0.40	-16.26
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004717235	0	38	0.0	-15.98	315.90	-0.45	-16.43
CC(C)[C@@H]1NS(=O)(=O)N(CC2=C(C3CC3)ON=C2)C1=O	REAL250004717236	0	37	0.0	-11.18	308.21	2.14	-9.04
COC(=O)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717237	0	36	0.0	-14.54	303.42	0.99	-13.55
CC(C)[C@@H]1NS(=O)(=O)N(CCOC(=O)N(C)C)C1=O	REAL250004717238	0	38	0.0	-13.54	309.51	0.24	-13.30
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717239	0	34	0.0	-9.43	292.73	2.51	-6.92
CC1=CC=CN=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717240	0	36	0.0	-11.75	293.84	1.23	-10.52
CC1=NN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)S1	REAL250004717241	0	32	0.0	-13.77	287.49	-0.76	-14.53
CC(C)[C@@H]1NS(=O)(=O)N(CN2CCCCC2=O)C1=O	REAL250004717242	0	38	0.0	-14.33	299.90	0.86	-13.47
CC(C)[C@@H]1NS(=O)(=O)N(COC2=CC=CC=C2)C1=O	REAL250004717243	0	35	0.0	-12.30	294.62	0.68	-11.62
CC(C)COC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717244	0	39	0.0	-13.34	322.20	2.01	-11.33
CC(C)[C@@H]1NS(=O)(=O)N(CCOC(C)(C)C)C1=O	REAL250004717245	0	40	0.0	-9.91	313.01	1.36	-8.55
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(CO)C=C2)C1=O	REAL250004717246	0	38	0.0	-11.76	319.10	-0.23	-11.99
CC1=CN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)S1	REAL250004717247	0	33	0.0	-11.85	292.69	0.36	-11.49
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004717248	0	35	0.0	-11.40	307.13	2.84	-8.56
CC(C)[C@@H]1NS(=O)(=O)N(CCN2C=CC=CC2=O)C1=O	REAL250004717249	0	37	0.0	-18.85	311.41	1.50	-17.35
CC1=CC=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717250	0	35	0.0	-13.93	297.69	0.29	-13.64
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN(C)N=N2)C1=O	REAL250004717251	0	33	0.0	-17.09	282.85	-1.08	-18.17
C=CCCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717252	0	36	0.0	-14.55	302.57	1.66	-12.89
COC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717253	0	38	0.0	-11.49	315.55	1.72	-9.77
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=N2)C1=O	REAL250004717254	0	34	0.0	-13.13	301.91	0.99	-12.14
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NC=C(C3CC3)O2)C1=O	REAL250004717255	0	37	0.0	-13.94	315.01	-0.41	-14.35
C=CCCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717256	0	36	0.0	-14.55	302.57	1.66	-12.89
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2CCOC2)C1=O	REAL250004717257	0	37	0.0	-16.50	304.57	-0.34	-16.84
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(C)CC2)C1=O	REAL250004717258	0	43	0.0	-8.33	320.87	3.02	-5.31
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCC(C)C2)C1=O	REAL250004717259	0	43	0.0	-8.28	324.79	3.16	-5.12
CC(C)[C@@H]1NS(=O)(=O)N(CCC(C)(C)O)C1=O	REAL250004717260	0	37	0.0	-10.57	296.08	-1.86	-12.43
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCOC2)C1=O	REAL250004717261	0	35	0.0	-10.75	274.53	-0.64	-11.39
CCC=CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717262	0	37	0.0	-8.61	301.41	2.32	-6.29
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCCCC2)C1=O	REAL250004717263	0	43	0.0	-8.30	315.14	3.00	-5.30
CC(C)[C@@H]1NS(=O)(=O)N(CCOCC2CC2)C1=O	REAL250004717264	0	38	0.0	-10.33	310.45	1.80	-8.53
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN=CC(F)=C2)C1=O	REAL250004717265	0	33	0.0	-10.52	287.23	0.71	-9.81
COC(C)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717266	0	34	0.0	-9.63	277.35	-0.02	-9.65
COC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717267	0	38	0.0	-10.48	315.78	1.74	-8.74
CC(C)[C@@H]1NS(=O)(=O)N(CCC(C)(C)O)C1=O	REAL250004717268	0	37	0.0	-10.57	296.08	-1.86	-12.43
CC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=C1C	REAL250004717269	0	40	0.0	-9.47	322.68	3.61	-5.86
CC1=CC=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717270	0	36	0.0	-12.07	302.45	1.26	-10.81
CC(C)[C@@H]1NS(=O)(=O)N(CC#CC2=CC=CC=C2)C1=O	REAL250004717271	0	36	0.0	-12.42	311.94	3.89	-8.53
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCCO2)C1=O	REAL250004717272	0	38	0.0	-10.10	304.42	0.47	-9.63
CC(C)[C@@H]1NS(=O)(=O)N(CCCC(C)(C)C)C1=O	REAL250004717273	0	42	0.0	-8.64	324.55	2.65	-5.99
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004717274	0	35	0.0	-13.50	294.86	2.82	-10.68
COC(C)(C)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717275	0	40	0.0	-9.85	310.98	0.23	-9.62
CC(C)[C@@H]1NS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004717276	0	34	0.0	-14.43	291.90	0.54	-13.89
COCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717277	0	34	0.0	-10.68	281.48	-0.75	-11.43
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCC2)C1=O	REAL250004717278	0	37	0.0	-8.25	286.39	2.25	-6.00
CCC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717279	0	40	0.0	-10.54	310.33	3.99	-6.55
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CCC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717281	0	40	0.0	-9.06	327.15	3.84	-5.22
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NN2C)C1=O	REAL250004717282	0	34	0.0	-11.96	280.46	-0.07	-12.03
CC(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717283	0	35	0.0	-14.14	289.12	0.94	-13.20
CC(C)[C@@H]1NS(=O)(=O)N(CCC2OCCO2)C1=O	REAL250004717284	0	36	0.0	-11.50	295.52	-0.93	-12.43
CC(C)SCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717285	0	37	0.0	-9.06	310.66	2.13	-6.93
CC(C)[C@@H]1NS(=O)(=O)N(CCCC(C)(C)C)C1=O	REAL250004717286	0	42	0.0	-8.64	324.55	2.65	-5.99
CC(C)[C@@H]1NS(=O)(=O)N(CC2CNC(=O)O2)C1=O	REAL250004717287	0	33	0.0	-20.30	277.32	-3.11	-23.41
CC(C)[C@@H]1NS(=O)(=O)N(CCOC(C)C#N)C1=O	REAL250004717288	0	35	0.0	-15.15	296.61	0.65	-14.50
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C(F)F)C1=O	REAL250004717289	0	29	0.0	-14.81	259.96	-0.25	-15.06
CC1=NOC(C)=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717290	0	36	0.0	-11.10	295.91	1.31	-9.79
COC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717291	0	39	0.0	-12.78	313.80	-0.23	-13.01
CC(C)[C@@H]1NS(=O)(=O)N(CCSC(C)(C)C)C1=O	REAL250004717292	0	40	0.0	-9.03	327.07	2.62	-6.41
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN(C)C=C2)C1=O	REAL250004717293	0	34	0.0	-14.15	289.18	0.14	-14.01
C=CCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717294	0	40	0.0	-9.03	325.27	3.08	-5.95
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)CC2CC2)C1=O	REAL250004717295	0	36	0.0	-14.85	301.31	1.90	-12.95
CC(C)CC(C)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717296	0	42	0.0	-7.97	319.21	2.59	-5.38
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2CCC2)C1=O	REAL250004717297	0	36	0.0	-14.16	295.07	1.63	-12.53
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2CCCC2)C1=O	REAL250004717298	0	41	0.0	-9.97	323.58	2.31	-7.66
COC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717299	0	39	0.0	-12.78	313.80	-0.23	-13.01
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(F)C=N2)C1=O	REAL250004717300	0	33	0.0	-11.45	287.36	0.67	-10.78
CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717301	0	34	0.0	-10.27	278.89	0.23	-10.04
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(C)O2)C1=O	REAL250004717302	0	38	0.0	-10.88	302.26	0.80	-10.08
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004717303	0	39	0.0	-14.29	311.79	2.22	-12.07
COCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717304	0	33	0.0	-17.85	280.97	-0.34	-18.19
CC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717305	0	32	0.0	-13.71	277.60	-1.96	-15.67
CCCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717306	0	45	0.0	-8.68	355.46	4.08	-4.60
COCCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717307	0	38	0.0	-11.93	312.51	-0.49	-12.42
CC1=NC(C)=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717308	0	36	0.0	-13.42	298.77	-1.36	-14.78
CC1=NN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717309	0	32	0.0	-16.23	278.11	-4.62	-20.85
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2(C)CC2)C1=O	REAL250004717310	0	36	0.0	-13.75	298.85	1.51	-12.24
CCN1N=CN=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717311	0	36	0.0	-13.29	298.87	1.52	-11.77
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN(C)N=N2)C1=O	REAL250004717312	0	32	0.0	-15.32	277.64	-1.80	-17.12
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C(C)(C)C)C1=O	REAL250004717313	0	38	0.0	-13.66	307.38	1.37	-12.29
COCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717314	0	37	0.0	-9.94	302.98	0.03	-9.91
CC(C)[C@@H]1NS(=O)(=O)N(CCC(C)(C)C#N)C1=O	REAL250004717315	0	37	0.0	-13.55	302.22	1.44	-12.11
CC(C)[C@@H]1NS(=O)(=O)N(CCCCF)C1=O	REAL250004717316	0	33	0.0	-9.84	276.06	1.10	-8.74
CC(C)SCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717317	0	37	0.0	-9.06	310.66	2.13	-6.93
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN=NS2)C1=O	REAL250004717318	0	29	0.0	-12.49	264.76	-0.93	-13.42
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004717319	0	29	0.0	-13.89	264.68	-1.20	-15.09
CC(C)[C@@H]1NS(=O)(=O)N(CCCCCF)C1=O	REAL250004717320	0	36	0.0	-10.53	297.41	1.88	-8.65
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CN=CC=N2)C1=O	REAL250004717321	0	34	0.0	-15.06	296.16	-1.09	-16.15
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(=O)CC2)C1=O	REAL250004717322	0	39	0.0	-12.49	306.83	1.67	-10.82
CCOC1CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C1	REAL250004717323	0	41	0.0	-10.24	326.92	1.41	-8.83
CCOC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717324	0	33	0.0	-13.13	280.58	0.56	-12.57
CC(C)[C@@H]1NS(=O)(=O)N(CC2COC(C)(C)O2)C1=O	REAL250004717325	0	39	0.0	-11.48	315.19	-0.12	-11.60
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004717326	0	29	0.0	-12.24	263.72	-1.63	-13.87
CC(C)[C@@H]1NS(=O)(=O)N(CCC2=CON=C2)C1=O	REAL250004717327	0	33	0.0	-11.86	282.86	0.60	-11.26
CC1=CC=C(C)C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717328	0	40	0.0	-11.03	311.31	3.94	-7.09
CC(O)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717329	0	34	0.0	-10.94	279.42	-2.35	-13.29
COC(=O)C(C)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717330	0	39	0.0	-13.91	318.61	1.43	-12.48
CCCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717331	0	37	0.0	-16.13	305.80	-1.23	-17.36
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004717332	0	31	0.0	-9.08	275.97	1.37	-7.71
CC(C)[C@@H]1NS(=O)(=O)N(CCCC2=CON=C2)C1=O	REAL250004717333	0	36	0.0	-13.26	304.36	1.38	-11.88
CC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717334	0	36	0.0	-12.46	302.56	1.21	-11.25
CC(C)[C@@H]1NS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004717335	0	41	0.0	-8.32	321.57	3.38	-4.94
C=CCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717336	0	37	0.0	-8.92	303.77	2.30	-6.62
CC(C)[C@@H]1NS(=O)(=O)N(CCC(F)=C(F)F)C1=O	REAL250004717337	0	31	0.0	-8.84	276.60	0.98	-7.86
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(F)=N2)C1=O	REAL250004717338	0	33	0.0	-14.15	287.53	0.53	-13.62
CC(=O)CCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717339	0	41	0.0	-14.59	335.66	2.43	-12.16
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004717340	0	35	0.0	-12.27	305.14	2.79	-9.48
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(C#N)S2)C1=O	REAL250004717341	0	32	0.0	-11.22	297.32	2.07	-9.15
CC1=NON=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717342	0	32	0.0	-14.76	272.78	-0.93	-15.69
CC1=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CO1	REAL250004717343	0	33	0.0	-13.74	283.44	-2.24	-15.98
CC1=NOC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717344	0	33	0.0	-11.91	276.61	0.38	-11.53
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCNC2=O)C1=O	REAL250004717345	0	38	0.0	-15.59	305.95	-1.46	-17.05
CCC1=NOC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717346	0	36	0.0	-11.41	298.03	1.29	-10.12
C=CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717347	0	35	0.0	-10.51	291.79	0.80	-9.71
CCC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)N=C1	REAL250004717348	0	39	0.0	-11.80	323.88	2.00	-9.80
CC1=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)SN=N1	REAL250004717349	0	32	0.0	-12.01	279.96	-0.33	-12.34
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(=O)O2)C1=O	REAL250004717350	0	34	0.0	-17.50	282.48	1.22	-16.28
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NC=N1	REAL250004717351	0	35	0.0	-12.72	297.46	1.02	-11.70
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN(C)N=C2)C1=O	REAL250004717352	0	33	0.0	-14.02	282.91	-1.38	-15.40
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004717353	0	29	0.0	-13.89	264.68	-1.20	-15.09
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(F)(F)C2)C1=O	REAL250004717354	0	34	0.0	-10.60	287.00	1.67	-8.93
COC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717355	0	30	0.0	-13.81	258.66	-0.38	-14.19
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)CC(C)(C)C)C1=O	REAL250004717356	0	41	0.0	-13.36	321.46	2.22	-11.14
CC1=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)SC=N1	REAL250004717357	0	33	0.0	-10.81	284.21	0.26	-10.55
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2CCC2)C1=O	REAL250004717358	0	38	0.0	-9.98	304.16	1.60	-8.38
CCCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717359	0	35	0.0	-14.52	289.72	1.11	-13.41
CCC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717360	0	41	0.0	-14.08	319.58	1.83	-12.25
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN=NN2C)C1=O	REAL250004717361	0	33	0.0	-13.95	275.49	-1.11	-15.06
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717362	0	34	0.0	-16.47	282.30	-0.91	-17.38
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NOC=C2)C1=O	REAL250004717363	0	30	0.0	-13.58	261.02	-0.26	-13.84
CC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717364	0	33	0.0	-13.12	282.97	0.59	-12.53
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN(C)N=C2)C1=O	REAL250004717365	0	33	0.0	-14.02	282.91	-1.38	-15.40
CC(C)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717366	0	39	0.0	-8.68	308.53	2.24	-6.44
COC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717367	0	34	0.0	-13.31	294.08	-2.00	-15.31
CC(C)[C@@H]1NS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004717368	0	41	0.0	-8.32	321.57	3.38	-4.94
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(C)(C)C2)C1=O	REAL250004717369	0	43	0.0	-7.77	324.22	3.35	-4.42
CC(C)[C@@H]1NS(=O)(=O)N(C2CCC(C)(C)C2=O)C1=O	REAL250004717370	0	39	0.0	-13.42	310.39	1.45	-11.97
CC(C)[C@@H]1NS(=O)(=O)N(CCC2(O)CCC2)C1=O	REAL250004717371	0	38	0.0	-10.29	303.76	-0.94	-11.23
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CCC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717373	0	41	0.0	-14.08	319.58	1.83	-12.25
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CCC(CN1C(=O)[C@H](C(C)C)NS1(=O)=O)OC	REAL250004717375	0	37	0.0	-9.80	295.11	0.15	-9.65
COC(CC(C)C)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717376	0	43	0.0	-9.02	331.05	1.29	-7.73
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CC(C)[C@@H]1NS(=O)(=O)N(C[C@H]2C[C@@H](O)C2)C1=O	REAL250004717378	0	35	0.0	-10.02	285.24	-1.91	-11.93
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CCCC2)C1=O	REAL250004717379	0	35	0.0	-8.53	282.48	2.17	-6.36
CC(C)[C@@H]1NS(=O)(=O)N(CCCC2CCOC2)C1=O	REAL250004717380	0	41	0.0	-10.69	324.83	1.06	-9.63
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CC(C)[C@@H]1NS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004717384	0	29	0.0	-12.24	263.72	-1.63	-13.87
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CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN3CCCC3=C2)C1=O	REAL250004717389	0	38	0.0	-15.91	312.58	0.92	-14.99
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CCC(CC(F)F)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717393	0	39	0.0	-10.58	310.29	2.21	-8.37
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN=CS2)C1=O	REAL250004717394	0	30	0.0	-11.20	270.80	-0.35	-11.55
CCC(CC)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717395	0	39	0.0	-8.08	291.46	1.82	-6.26
CCC(C)(C)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717396	0	42	0.0	-8.41	317.29	2.35	-6.06
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCCCO2)C1=O	REAL250004717397	0	41	0.0	-9.93	322.08	1.32	-8.61
CC(C)[C@@H]1NS(=O)(=O)N(CCSC(C)(C)C)C1=O	REAL250004717398	0	40	0.0	-9.03	327.07	2.62	-6.41
CC(C)[C@@H]1NS(=O)(=O)N(CC=C(Cl)Cl)C1=O	REAL250004717399	0	28	0.0	-8.74	269.75	1.07	-7.67
CC(=O)OCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717400	0	33	0.0	-12.73	280.26	0.86	-11.87
CC(C)C(O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717401	0	37	0.0	-9.50	291.76	-1.32	-10.82
CC(C)[C@@H]1NS(=O)(=O)N(CC2COCOC2)C1=O	REAL250004717402	0	36	0.0	-11.72	282.83	-1.39	-13.11
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCN(C)C2=O)C1=O	REAL250004717403	0	38	0.0	-15.90	300.08	1.07	-14.83
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NC(C)=N1	REAL250004717404	0	38	0.0	-13.09	319.31	0.98	-12.11
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCCC2C)C1=O	REAL250004717405	0	43	0.0	-8.21	310.08	2.65	-5.56
CC(C)CC(=O)OCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717406	0	39	0.0	-12.24	313.73	1.93	-10.31
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004717407	0	30	0.0	-11.43	270.95	0.23	-11.20
CCOC(=O)C=CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717408	0	37	0.0	-13.58	314.96	1.69	-11.89
CC(C)[C@@H]1NS(=O)(=O)N(CCCC2CCC2)C1=O	REAL250004717409	0	40	0.0	-8.80	317.70	3.04	-5.76
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004717410	0	30	0.0	-11.43	270.95	0.23	-11.20
CCCC(C)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717411	0	45	0.0	-8.64	348.26	3.65	-4.99
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC(C3CC3)=NO2)C1=O	REAL250004717412	0	37	0.0	-13.06	313.07	2.09	-10.97
CC(O)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717413	0	34	0.0	-10.94	279.42	-2.35	-13.29
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(C)(C)C2)C1=O	REAL250004717414	0	40	0.0	-8.21	312.53	2.54	-5.67
CCOC(CN1C(=O)[C@H](C(C)C)NS1(=O)=O)C1CC1	REAL250004717415	0	41	0.0	-8.93	322.35	2.73	-6.20
C#CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717416	0	33	0.0	-12.52	284.67	0.76	-11.76
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC=CC2)C1=O	REAL250004717417	0	35	0.0	-8.94	277.10	1.80	-7.14
CC(C)=CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717418	0	37	0.0	-8.62	298.01	2.13	-6.49
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCC2)C1=O	REAL250004717419	0	37	0.0	-8.64	295.99	2.26	-6.38
CC(C)[C@@H]1NS(=O)(=O)N(CC2(C)COC2)C1=O	REAL250004717420	0	35	0.0	-9.38	276.23	-0.82	-10.20
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717421	0	33	0.0	-13.40	282.97	0.56	-12.84
CC1=NN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)S1	REAL250004717422	0	32	0.0	-13.77	287.49	-0.76	-14.53
CC1=NC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717423	0	33	0.0	-13.73	283.45	-2.00	-15.73
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC3CC3C2)C1=O	REAL250004717424	0	38	0.0	-8.43	294.09	2.64	-5.79
CC(Cl)=CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717425	0	31	0.0	-8.73	272.37	1.23	-7.50
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=COC=C2)C1=O	REAL250004717426	0	33	0.0	-18.53	290.30	0.56	-17.97
CC1=CN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717427	0	33	0.0	-14.17	283.44	-2.02	-16.19
CC(C)[C@@H]1NS(=O)(=O)N(CC2=COC(C3CC3)=N2)C1=O	REAL250004717428	0	37	0.0	-13.78	314.90	-0.66	-14.44
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN=CS2)C1=O	REAL250004717429	0	29	0.0	-14.60	265.23	-1.49	-16.09
COC(=O)CCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717430	0	39	0.0	-12.65	324.92	1.77	-10.88
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NC(F)=C2)C1=O	REAL250004717431	0	33	0.0	-12.17	285.57	0.58	-11.59
CCCOCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717432	0	34	0.0	-9.72	277.81	-1.15	-10.87
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(F)(F)C2)C1=O	REAL250004717433	0	37	0.0	-9.85	300.33	2.15	-7.70
CC(C)[C@@H]1NS(=O)(=O)N(COC2CCCCC2)C1=O	REAL250004717434	0	41	0.0	-9.07	310.17	0.57	-8.50
CC(C)[C@@H]1NS(=O)(=O)N(COC2CCOCC2)C1=O	REAL250004717435	0	39	0.0	-10.82	303.17	-1.79	-12.61
CC(C)SCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717436	0	34	0.0	-9.09	284.11	1.19	-7.90
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCOC2C)C1=O	REAL250004717437	0	38	0.0	-9.04	291.77	0.20	-8.84
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(C)(C)CO2)C1=O	REAL250004717438	0	41	0.0	-10.46	321.76	1.16	-9.30
CC1=NC=CN=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717439	0	35	0.0	-12.43	289.36	-0.67	-13.10
COC1CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C1	REAL250004717440	0	38	0.0	-10.31	305.06	0.44	-9.87
CC(C)[C@@H]1NS(=O)(=O)N(CC(C)C(C)(C)C)C1=O	REAL250004717441	0	42	0.0	-8.03	306.03	1.92	-6.11
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(C)(C)CO2)C1=O	REAL250004717442	0	41	0.0	-10.46	321.76	1.16	-9.30
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CC(C)[C@@H]1NS(=O)(=O)N(CCCC2CC2)C1=O	REAL250004717444	0	37	0.0	-8.94	300.92	2.53	-6.41
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CC1=NOC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717446	0	33	0.0	-11.91	276.61	0.38	-11.53
CC(C)C(O)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717447	0	40	0.0	-9.24	314.69	-0.80	-10.04
CC1=NSC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717448	0	33	0.0	-11.28	292.57	0.83	-10.45
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CC(C)[C@@H]1NS(=O)(=O)N(CCN2CCOC2=O)C1=O	REAL250004717450	0	36	0.0	-18.29	300.61	-0.46	-18.75
CC(C)[C@@H]1NS(=O)(=O)N(CCN2C=NN=N2)C1=O	REAL250004717451	0	32	0.0	-16.28	277.12	-0.42	-16.70
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717452	0	34	0.0	-16.47	282.30	-0.91	-17.38
CC(C)C(=O)N(C)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717453	0	40	0.0	-14.32	316.65	0.82	-13.50
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NOCC2)C1=O	REAL250004717454	0	32	0.0	-15.97	269.05	-0.72	-16.69
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(C#N)O2)C1=O	REAL250004717455	0	32	0.0	-13.11	288.05	1.09	-12.02
CC1=CON=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717456	0	33	0.0	-12.73	278.49	0.53	-12.20
CC(C)[C@@H]1NS(=O)(=O)N(COC(=O)N(C)C)C1=O	REAL250004717457	0	35	0.0	-14.42	288.28	-1.03	-15.45
CC(C)[C@@H]1NS(=O)(=O)N(COC(=O)C2CC2)C1=O	REAL250004717458	0	34	0.0	-12.51	283.96	1.31	-11.20
CC(C)[C@@H]1NS(=O)(=O)N(CCCC(C)(F)F)C1=O	REAL250004717459	0	36	0.0	-12.27	302.09	1.87	-10.40
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC23CCOC3)C1=O	REAL250004717460	0	39	0.0	-9.97	310.87	0.79	-9.18
CC(C)[C@@H]1NS(=O)(=O)N(CC[C@@H]2C[C@H]2C2CC2)C1=O	REAL250004717461	0	41	0.0	-8.83	332.72	4.00	-4.83
CC1=NC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)S1	REAL250004717462	0	33	0.0	-11.48	292.69	0.38	-11.10
CC(C#N)=CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717463	0	32	0.0	-12.93	276.29	1.09	-11.84
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2CC2)C1=O	REAL250004717464	0	35	0.0	-10.62	287.39	0.98	-9.64
CC(C)[C@@H]1NS(=O)(=O)N(CCC2=CC=NS2)C1=O	REAL250004717465	0	33	0.0	-11.53	292.69	1.01	-10.52
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(C#N)CC2)C1=O	REAL250004717466	0	41	0.0	-14.09	317.20	2.45	-11.64
CC(C)[C@@H]1NS(=O)(=O)N(CCCC(C)(F)F)C1=O	REAL250004717467	0	36	0.0	-12.27	302.09	1.87	-10.40
CC(F)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717468	0	33	0.0	-10.10	274.92	1.01	-9.09
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2(Cl)CC2)C1=O	REAL250004717469	0	33	0.0	-11.37	296.71	1.52	-9.85
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CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C(C)N=N1	REAL250004717471	0	38	0.0	-14.92	303.74	1.09	-13.83
CCOCCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717472	0	41	0.0	-11.92	334.37	0.47	-11.45
CCC1=NC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717473	0	36	0.0	-13.36	304.93	-1.25	-14.61
CC1=CC(C)=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717474	0	39	0.0	-12.37	324.08	1.87	-10.50
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2CCOC2)C1=O	REAL250004717475	0	39	0.0	-12.73	312.48	-0.40	-13.13
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004717476	0	30	0.0	-11.68	270.62	-0.58	-12.26
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004717477	0	31	0.0	-9.08	275.97	1.37	-7.71
CC(C)[C@@H]1NS(=O)(=O)N(CCCOC2CCC2)C1=O	REAL250004717478	0	41	0.0	-10.66	330.47	1.62	-9.04
C=C(C)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717479	0	37	0.0	-9.08	303.76	2.20	-6.88
CC(C)[C@@H]1NS(=O)(=O)N(CCCCCC2CC2)C1=O	REAL250004717480	0	43	0.0	-8.86	343.91	4.09	-4.77
CC1=CON=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717481	0	33	0.0	-12.73	278.49	0.53	-12.20
CC1=NC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=N1	REAL250004717482	0	35	0.0	-11.68	297.88	0.41	-11.27
CC(C)[C@@H]1NS(=O)(=O)N(CCOC(F)F)C1=O	REAL250004717483	0	31	0.0	-10.81	268.63	-0.38	-11.19
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2CC2)C1=O	REAL250004717484	0	35	0.0	-10.62	287.39	0.98	-9.64
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NON=C2)C1=O	REAL250004717485	0	29	0.0	-15.65	257.63	-1.56	-17.21
C#CCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717486	0	41	0.0	-10.32	339.74	3.82	-6.50
CC1=CN(C)N=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717487	0	37	0.0	-13.74	304.78	0.88	-12.86
COCC(C)=CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717488	0	38	0.0	-10.86	307.68	0.60	-10.26
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CON=C2C2CC2)C1=O	REAL250004717489	0	37	0.0	-11.77	308.98	1.94	-9.83
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN(C)C=C2)C1=O	REAL250004717490	0	34	0.0	-14.15	289.18	0.14	-14.01
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NC(N)=O)C1=O	REAL250004717491	0	32	0.0	-27.32	276.53	-4.02	-31.34
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC=CCC2)C1=O	REAL250004717492	0	41	0.0	-8.53	306.72	2.87	-5.66
CCC(C)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717493	0	39	0.0	-8.35	303.13	2.07	-6.28
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(F)(F)CO2)C1=O	REAL250004717494	0	35	0.0	-11.55	292.88	0.74	-10.81
CC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=C1C	REAL250004717495	0	40	0.0	-9.47	322.68	3.61	-5.86
CCN1N=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717496	0	37	0.0	-11.38	302.33	0.95	-10.43
CCOC(=O)C=CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717497	0	37	0.0	-13.58	314.96	1.69	-11.89
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC23CC3)C1=O	REAL250004717498	0	35	0.0	-9.14	290.22	2.46	-6.68
CC(C)[C@@H]1NS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004717499	0	34	0.0	-14.43	291.90	0.54	-13.89
CC(C)[C@@H]1NS(=O)(=O)N(CC#CC2CC2)C1=O	REAL250004717500	0	33	0.0	-11.69	285.62	2.47	-9.22
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CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004717503	0	35	0.0	-10.87	280.73	0.34	-10.53
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CCOC(=O)OCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717574	0	37	0.0	-13.49	312.92	1.48	-12.01
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CCCCC(O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717581	0	40	0.0	-9.58	318.63	-0.54	-10.12
CC(C)[C@@H]1NS(=O)(=O)N(CCC2OCCC2C)C1=O	REAL250004717582	0	41	0.0	-9.74	324.88	1.15	-8.59
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CCCCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717586	0	38	0.0	-14.62	311.27	1.87	-12.75
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CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004717626	0	34	0.0	-10.79	283.26	2.41	-8.38
CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717627	0	34	0.0	-10.28	277.89	-0.33	-10.61
CCOC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717628	0	33	0.0	-13.66	280.66	0.56	-13.10
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004717629	0	35	0.0	-11.26	305.14	2.78	-8.48
COC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717630	0	30	0.0	-13.39	258.74	-0.36	-13.75
CC1=CC=C(C)C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717631	0	40	0.0	-10.65	318.70	3.94	-6.71
CC(C)[C@H]1NS(=O)(=O)N(CC=CC2=CC=CC=C2)C1=O	REAL250004717632	0	38	0.0	-10.37	315.28	3.69	-6.68
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004717633	0	34	0.0	-9.79	290.67	2.47	-7.32
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717634	0	34	0.0	-16.99	281.37	-0.93	-17.92
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717635	0	37	0.0	-9.20	305.71	3.06	-6.14
CC(C)CNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717636	0	40	0.0	-16.08	324.81	-0.51	-16.59
CCCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717637	0	37	0.0	-16.41	305.93	-1.25	-17.66
CCN(CC)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717638	0	40	0.0	-15.75	322.45	0.98	-14.77
CC(C)[C@H]1NS(=O)(=O)N(CCCC2=CC=CC=C2)C1=O	REAL250004717639	0	40	0.0	-10.14	327.24	3.95	-6.19
COC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717640	0	38	0.0	-10.82	313.76	1.70	-9.12
CC(C)NC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717641	0	37	0.0	-15.90	305.01	-1.21	-17.11
CCC(C)NC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717642	0	40	0.0	-16.20	325.70	-0.25	-16.45
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CS1	REAL250004717643	0	33	0.0	-11.26	290.80	0.11	-11.15
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCCO2)C1=O	REAL250004717644	0	38	0.0	-9.71	296.18	1.40	-8.31
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NC2CC2)C1=O	REAL250004717645	0	35	0.0	-16.39	294.54	-1.15	-17.54
CC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717646	0	37	0.0	-9.12	305.66	3.07	-6.05
C=C(Cl)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717647	0	28	0.0	-9.67	252.22	0.44	-9.23
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CC(C)=C1	REAL250004717648	0	40	0.0	-9.17	327.05	3.73	-5.44
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717649	0	34	0.0	-9.31	290.71	2.46	-6.85
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C(C)(C)C)C1=O	REAL250004717650	0	38	0.0	-13.46	305.35	1.33	-12.13
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NO2)C1=O	REAL250004717651	0	30	0.0	-12.60	259.30	-0.06	-12.66
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004717652	0	34	0.0	-9.79	290.67	2.47	-7.32
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717653	0	33	0.0	-12.72	281.19	0.55	-12.17
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004717654	0	35	0.0	-10.57	279.16	-0.05	-10.62
CC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717655	0	37	0.0	-9.12	305.66	3.07	-6.05
C#CCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717656	0	33	0.0	-16.03	290.21	-1.52	-17.55
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=CC=C2)C1=O	REAL250004717657	0	36	0.0	-15.45	304.91	2.40	-13.05
CC(C)[C@H]1NS(=O)(=O)N(CCC(F)(F)F)C1=O	REAL250004717658	0	30	0.0	-8.99	264.01	0.51	-8.48
CC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717659	0	33	0.0	-12.37	281.19	0.58	-11.79
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717660	0	32	0.0	-13.91	275.83	-2.06	-15.97
CC(C)[C@H]1NS(=O)(=O)N(CC=CCl)C1=O	REAL250004717661	0	28	0.0	-9.42	254.08	0.53	-8.89
COC1=CC=CC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717662	0	38	0.0	-10.08	306.51	2.91	-7.17
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004717663	0	35	0.0	-11.82	305.13	2.79	-9.03
CC(C)[C@H]1NS(=O)(=O)N(CC2=NOC=C2)C1=O	REAL250004717664	0	30	0.0	-13.15	259.32	-0.31	-13.46
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004717665	0	35	0.0	-13.31	293.01	2.81	-10.50
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=CN2C)C1=O	REAL250004717666	0	37	0.0	-15.65	309.23	1.93	-13.72
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004717667	0	35	0.0	-10.57	279.16	-0.05	-10.62
CC1=CC=CC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717668	0	37	0.0	-10.47	297.31	3.29	-7.18
CCC1=NN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717669	0	35	0.0	-15.09	297.93	-3.92	-19.01
CC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717670	0	32	0.0	-12.97	275.82	-1.99	-14.96
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N2CCC2)C1=O	REAL250004717671	0	35	0.0	-18.15	292.20	-0.42	-18.57
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004717672	0	38	0.0	-16.17	315.95	-0.46	-16.63
CCC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717673	0	35	0.0	-12.75	297.31	-1.36	-14.11
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004717674	0	33	0.0	-11.63	279.21	0.58	-11.05
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004717675	0	30	0.0	-11.18	268.87	-0.60	-11.78
CCN(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717676	0	37	0.0	-16.90	302.49	0.05	-16.85
CCCCC(CC)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717677	0	45	0.0	-7.78	339.28	3.40	-4.38
CCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717678	0	39	0.0	-8.43	310.33	2.49	-5.94
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCC2)C1=O	REAL250004717679	0	37	0.0	-8.27	286.11	2.29	-5.98
CCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717680	0	39	0.0	-8.43	310.33	2.49	-5.94
CCCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717681	0	45	0.0	-8.46	353.33	4.05	-4.41
CCCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717682	0	45	0.0	-8.46	353.33	4.05	-4.41
CCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717683	0	42	0.0	-8.45	331.83	3.27	-5.18
CCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717684	0	42	0.0	-8.45	331.83	3.27	-5.18
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC(=O)N(C)C=C2)C1=O	REAL250004717685	0	37	0.0	-18.65	308.55	1.19	-17.46
CCOC(=O)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717686	0	39	0.0	-14.30	323.20	1.86	-12.44
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=CN2C)C1=O	REAL250004717687	0	34	0.0	-13.08	279.41	0.89	-12.19
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004717688	0	33	0.0	-11.63	279.21	0.58	-11.05
CCCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717689	0	40	0.0	-10.15	320.89	1.25	-8.90
CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717690	0	34	0.0	-10.28	277.89	-0.33	-10.61
CC1=C(C)OC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717691	0	36	0.0	-14.09	302.83	-1.44	-15.53
C=C(Br)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717692	0	28	0.0	-9.45	255.69	0.51	-8.94
CC(C)[C@H]1NS(=O)(=O)N(CCN2C=CC=N2)C1=O	REAL250004717693	0	34	0.0	-12.05	286.79	0.37	-11.68
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N(C)C2CC2)C1=O	REAL250004717694	0	38	0.0	-17.07	308.50	0.52	-16.55
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NCC#N)C1=O	REAL250004717695	0	32	0.0	-17.26	283.79	-2.29	-19.55
CCC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717696	0	35	0.0	-13.04	297.31	-1.30	-14.34
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717697	0	34	0.0	-9.31	290.71	2.46	-6.85
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004717698	0	34	0.0	-10.79	283.26	2.41	-8.38
CC(C)[C@H]1NS(=O)(=O)N(C2C=CCCC2)C1=O	REAL250004717699	0	35	0.0	-8.64	274.78	1.76	-6.88
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN=NN2C)C1=O	REAL250004717700	0	32	0.0	-15.61	269.31	-1.43	-17.04
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN=C3CCCN23)C1=O	REAL250004717701	0	37	0.0	-18.86	301.94	1.90	-16.96
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)OC(C)(C)C)C1=O	REAL250004717702	0	39	0.0	-12.95	313.63	1.67	-11.28
CC(C)[C@H]1NS(=O)(=O)N(CCN2C=NC=N2)C1=O	REAL250004717703	0	33	0.0	-13.51	281.54	1.80	-11.71
CC(C)[C@H]1NS(=O)(=O)N(C[Si](C)(C)C)C1=O	REAL250004717704	0	36	0.0	-8.78	289.43	3.92	-4.86
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCCC2)C1=O	REAL250004717705	0	40	0.0	-8.37	304.66	2.57	-5.80
CC1=NON=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717706	0	32	0.0	-14.87	271.00	-1.10	-15.97
CC(C)[C@H]1NS(=O)(=O)N(CCOCCO)C1=O	REAL250004717707	0	35	0.0	-12.79	289.25	-3.37	-16.16
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NO2)C1=O	REAL250004717708	0	30	0.0	-12.60	259.30	-0.06	-12.66
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CC(C)=C1	REAL250004717709	0	40	0.0	-9.17	327.05	3.73	-5.44
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CC2)C1=O	REAL250004717710	0	33	0.0	-14.53	279.15	1.10	-13.43
CC(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717711	0	35	0.0	-13.83	289.20	0.94	-12.89
CC(C)[C@H]1NS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004717712	0	38	0.0	-9.43	293.35	0.10	-9.33
CC(C)[C@H]1NS(=O)(=O)N(CC(F)(F)C(F)F)C1=O	REAL250004717713	0	30	0.0	-14.21	266.42	0.62	-13.59
CCC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717714	0	40	0.0	-9.05	327.22	3.82	-5.23
CC(C)[C@H]1NS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004717715	0	36	0.0	-21.26	309.47	-2.30	-23.56
COC(=O)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717716	0	36	0.0	-14.51	301.34	0.94	-13.57
CSCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717717	0	34	0.0	-10.55	290.61	1.37	-9.18
COCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717718	0	40	0.0	-10.27	322.51	0.78	-9.49
CC1=CN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717719	0	33	0.0	-13.52	281.68	-2.04	-15.56
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=NN2C)C1=O	REAL250004717720	0	33	0.0	-13.43	275.13	0.77	-12.66
C=C(CN1C(=O)[C@@H](C(C)C)NS1(=O)=O)C(=O)OCC	REAL250004717721	0	37	0.0	-11.82	309.36	2.24	-9.58
CC(C)[C@H]1NS(=O)(=O)N(CC2(C)COC2)C1=O	REAL250004717722	0	35	0.0	-9.45	276.20	-0.82	-10.27
CCSCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717723	0	34	0.0	-8.87	290.58	1.46	-7.41
CC(C)[C@H]1NS(=O)(=O)N(CC2CCOC2)C1=O	REAL250004717724	0	35	0.0	-10.29	273.94	-0.64	-10.93
CC(C)OCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717725	0	40	0.0	-10.36	321.68	0.91	-9.45
CC1=CC=CC(C)=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717726	0	40	0.0	-8.13	302.97	3.56	-4.57
CON(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717727	0	35	0.0	-14.52	294.64	-1.04	-15.56
CC1=CSC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717728	0	33	0.0	-11.25	290.89	0.11	-11.14
CC(C)[C@H]1NS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004717729	0	38	0.0	-9.43	293.35	0.10	-9.33
COC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717730	0	30	0.0	-13.39	258.74	-0.36	-13.75
CCC1=CN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717731	0	36	0.0	-13.08	303.16	-1.25	-14.33
CC(C)[C@H]1NS(=O)(=O)N(CC(Cl)=CCl)C1=O	REAL250004717732	0	28	0.0	-9.92	265.47	1.07	-8.85
CCOC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717733	0	33	0.0	-13.66	280.66	0.56	-13.10
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004717734	0	39	0.0	-13.88	312.33	2.22	-11.66
COC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717735	0	37	0.0	-11.95	311.43	-0.94	-12.89
CC(C)[C@H]1NS(=O)(=O)N(CCCCCCCO)C1=O	REAL250004717736	0	43	0.0	-10.98	343.25	-0.07	-11.05
CCOCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717737	0	37	0.0	-10.47	301.41	0.16	-10.31
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCCC2)C1=O	REAL250004717738	0	40	0.0	-8.26	310.05	2.75	-5.51
COCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717739	0	38	0.0	-12.03	311.51	-0.99	-13.02
CC(C)[C@H]1NS(=O)(=O)N(CCCC(C)(C)C#N)C1=O	REAL250004717740	0	40	0.0	-12.10	321.85	2.21	-9.89
CC(C)[C@H]1NS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004717741	0	36	0.0	-21.26	309.47	-2.30	-23.56
CC(C)[C@H]1NS(=O)(=O)N(CC2(CO)COC2)C1=O	REAL250004717742	0	36	0.0	-11.86	285.39	-3.03	-14.89
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCOC2)C1=O	REAL250004717743	0	38	0.0	-9.97	293.00	0.17	-9.80
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NN1C	REAL250004717744	0	37	0.0	-13.95	306.62	0.57	-13.38
COCCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717745	0	36	0.0	-14.25	301.97	-0.60	-14.85
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCOC2=O)C1=O	REAL250004717746	0	37	0.0	-15.87	301.17	1.23	-14.64
COC1=NC=CC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717747	0	37	0.0	-11.12	304.54	0.23	-10.89
CSCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717748	0	34	0.0	-10.55	290.61	1.37	-9.18
CC(C)[C@H]1NS(=O)(=O)N(CC=CCl)C1=O	REAL250004717749	0	28	0.0	-9.42	254.08	0.53	-8.89
CC(C)[C@H]1NS(=O)(=O)N(CCCOC(C)(C)C)C1=O	REAL250004717750	0	43	0.0	-10.28	335.70	1.30	-8.98
CC(C)[C@H]1NS(=O)(=O)N(CC2(C#N)CC2)C1=O	REAL250004717751	0	32	0.0	-14.40	271.40	1.66	-12.74
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NN2C)C1=O	REAL250004717752	0	34	0.0	-11.42	278.46	0.12	-11.30
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)S1	REAL250004717753	0	33	0.0	-10.53	291.01	0.34	-10.19
COC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CC=N1	REAL250004717754	0	37	0.0	-11.68	311.35	-0.89	-12.57
COCC#CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717755	0	33	0.0	-13.20	285.59	-0.09	-13.29
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N(C)C2CC2)C1=O	REAL250004717756	0	38	0.0	-17.07	308.50	0.52	-16.55
COCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717757	0	38	0.0	-12.03	311.51	-0.99	-13.02
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=CS2)C1=O	REAL250004717758	0	30	0.0	-11.20	269.05	-0.46	-11.66
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NC(C#N)=C2)C1=O	REAL250004717759	0	34	0.0	-13.51	300.13	0.93	-12.58
CCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717760	0	42	0.0	-8.45	331.83	3.27	-5.18
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N2CCCC2)C1=O	REAL250004717761	0	38	0.0	-16.61	307.70	0.33	-16.28
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004717762	0	38	0.0	-16.17	315.95	-0.46	-16.63
CC(C)[C@H]1NS(=O)(=O)N(CC2=C(C3CC3)ON=C2)C1=O	REAL250004717763	0	37	0.0	-10.73	306.12	2.13	-8.60
COC(=O)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717764	0	36	0.0	-14.51	301.34	0.94	-13.57
CC(C)[C@H]1NS(=O)(=O)N(CCOC(=O)N(C)C)C1=O	REAL250004717765	0	38	0.0	-14.77	311.93	-0.31	-15.08
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717766	0	34	0.0	-9.31	290.71	2.46	-6.85
CC1=CC=CN=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717767	0	36	0.0	-11.05	289.34	1.16	-9.89
CC1=NN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)S1	REAL250004717768	0	32	0.0	-14.41	285.45	-0.79	-15.20
CC(C)[C@H]1NS(=O)(=O)N(CN2CCCCC2=O)C1=O	REAL250004717769	0	38	0.0	-13.57	297.99	0.84	-12.73
CC(C)[C@H]1NS(=O)(=O)N(COC2=CC=CC=C2)C1=O	REAL250004717770	0	35	0.0	-12.53	294.94	0.69	-11.84
CC(C)COC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717771	0	39	0.0	-13.34	322.26	2.01	-11.33
CC(C)[C@H]1NS(=O)(=O)N(CCOC(C)(C)C)C1=O	REAL250004717772	0	40	0.0	-9.91	312.19	0.80	-9.11
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(CO)C=C2)C1=O	REAL250004717773	0	38	0.0	-11.74	317.11	-0.28	-12.02
CC1=CN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)S1	REAL250004717774	0	33	0.0	-11.21	291.00	0.32	-10.89
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004717775	0	35	0.0	-11.26	305.14	2.78	-8.48
CC(C)[C@H]1NS(=O)(=O)N(CCN2C=CC=CC2=O)C1=O	REAL250004717776	0	37	0.0	-19.13	309.59	1.47	-17.66
CC1=CC=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717777	0	35	0.0	-13.37	295.91	0.28	-13.09
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN(C)N=N2)C1=O	REAL250004717778	0	33	0.0	-16.86	281.15	-1.13	-17.99
C=CCCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717779	0	36	0.0	-14.20	302.61	1.66	-12.54
COC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717780	0	38	0.0	-10.82	313.76	1.70	-9.12
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=N2)C1=O	REAL250004717781	0	34	0.0	-12.71	300.12	0.98	-11.73
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=C(C3CC3)O2)C1=O	REAL250004717782	0	37	0.0	-13.16	313.27	-0.44	-13.60
C=CCCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717783	0	36	0.0	-14.20	302.61	1.66	-12.54
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CCOC2)C1=O	REAL250004717784	0	37	0.0	-15.10	302.71	-0.39	-15.49
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(C)CC2)C1=O	REAL250004717785	0	43	0.0	-8.07	315.77	2.90	-5.17
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCC(C)C2)C1=O	REAL250004717786	0	43	0.0	-7.92	315.68	2.91	-5.01
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)O)C1=O	REAL250004717787	0	37	0.0	-9.93	294.25	-1.88	-11.81
CC(C)[C@H]1NS(=O)(=O)N(CC2CCOC2)C1=O	REAL250004717788	0	35	0.0	-10.29	273.94	-0.64	-10.93
CCC=CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717789	0	37	0.0	-8.57	301.42	2.34	-6.23
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCCCC2)C1=O	REAL250004717790	0	43	0.0	-8.28	315.64	2.99	-5.29
CC(C)[C@H]1NS(=O)(=O)N(CCOCC2CC2)C1=O	REAL250004717791	0	38	0.0	-10.26	309.57	1.25	-9.01
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN=CC(F)=C2)C1=O	REAL250004717792	0	33	0.0	-10.19	285.51	0.69	-9.50
COC(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717793	0	34	0.0	-9.81	276.28	-0.60	-10.41
COC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717794	0	38	0.0	-10.40	313.81	1.69	-8.71
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)O)C1=O	REAL250004717795	0	37	0.0	-9.93	294.25	-1.88	-11.81
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1C	REAL250004717796	0	40	0.0	-9.31	322.68	3.61	-5.70
CC1=CC=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717797	0	36	0.0	-11.49	300.72	1.24	-10.25
CC(C)[C@H]1NS(=O)(=O)N(CC#CC2=CC=CC=C2)C1=O	REAL250004717798	0	36	0.0	-12.52	311.94	3.91	-8.61
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCCO2)C1=O	REAL250004717799	0	38	0.0	-9.90	302.30	0.45	-9.45
CC(C)[C@H]1NS(=O)(=O)N(CCCC(C)(C)C)C1=O	REAL250004717800	0	42	0.0	-8.33	322.56	2.61	-5.72
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004717801	0	35	0.0	-13.31	293.01	2.81	-10.50
COC(C)(C)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717802	0	40	0.0	-9.48	309.13	0.21	-9.27
CC(C)[C@H]1NS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004717803	0	34	0.0	-14.19	290.89	-0.03	-14.22
COCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717804	0	34	0.0	-10.51	279.55	-0.80	-11.31
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCC2)C1=O	REAL250004717805	0	37	0.0	-8.27	286.11	2.29	-5.98
CCC1=CC=CC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717806	0	40	0.0	-10.11	315.56	4.03	-6.08
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)C)C1=O	REAL250004717807	0	39	0.0	-8.20	301.08	1.81	-6.39
CCC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717808	0	40	0.0	-8.91	327.15	3.84	-5.07
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NN2C)C1=O	REAL250004717809	0	34	0.0	-11.42	278.46	0.12	-11.30
CC(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717810	0	35	0.0	-13.83	289.20	0.94	-12.89
CC(C)[C@H]1NS(=O)(=O)N(CCC2OCCO2)C1=O	REAL250004717811	0	36	0.0	-11.23	295.93	-0.92	-12.15
CC(C)SCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717812	0	37	0.0	-8.72	308.85	2.10	-6.62
CC(C)[C@H]1NS(=O)(=O)N(CCCC(C)(C)C)C1=O	REAL250004717813	0	42	0.0	-8.33	322.56	2.61	-5.72
CC(C)[C@H]1NS(=O)(=O)N(CC2CNC(=O)O2)C1=O	REAL250004717814	0	33	0.0	-20.15	275.47	-3.13	-23.28
CC(C)[C@H]1NS(=O)(=O)N(CCOC(C)C#N)C1=O	REAL250004717815	0	35	0.0	-15.11	297.48	0.11	-15.00
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C(F)F)C1=O	REAL250004717816	0	29	0.0	-14.37	260.02	-0.25	-14.62
CC1=NOC(C)=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717817	0	36	0.0	-10.80	293.84	1.28	-9.52
COC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717818	0	39	0.0	-12.35	313.80	-0.23	-12.58
CC(C)[C@H]1NS(=O)(=O)N(CCSC(C)(C)C)C1=O	REAL250004717819	0	40	0.0	-8.71	325.45	2.57	-6.14
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN(C)C=C2)C1=O	REAL250004717820	0	34	0.0	-13.87	287.13	0.11	-13.76
C=CCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717821	0	40	0.0	-8.73	323.14	3.05	-5.68
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)CC2CC2)C1=O	REAL250004717822	0	36	0.0	-14.58	299.24	1.87	-12.71
CC(C)CC(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717823	0	42	0.0	-7.93	317.41	2.53	-5.40
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CCC2)C1=O	REAL250004717824	0	36	0.0	-13.84	295.14	1.63	-12.21
CC(C)[C@H]1NS(=O)(=O)N(CCOC2CCCC2)C1=O	REAL250004717825	0	41	0.0	-9.97	322.56	1.75	-8.22
COC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717826	0	39	0.0	-12.35	313.80	-0.23	-12.58
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(F)C=N2)C1=O	REAL250004717827	0	33	0.0	-10.89	285.65	0.65	-10.24
CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717828	0	34	0.0	-10.28	277.89	-0.33	-10.61
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(C)O2)C1=O	REAL250004717829	0	38	0.0	-10.72	299.95	1.24	-9.48
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004717830	0	39	0.0	-13.88	312.33	2.22	-11.66
COCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717831	0	33	0.0	-17.54	281.02	-0.31	-17.85
CC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717832	0	32	0.0	-12.97	275.82	-1.99	-14.96
CCCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717833	0	45	0.0	-8.46	353.33	4.05	-4.41
COCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717834	0	38	0.0	-12.03	311.51	-0.99	-13.02
CC1=NC(C)=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717835	0	36	0.0	-12.79	297.05	-1.36	-14.15
CC1=NN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717836	0	32	0.0	-15.59	276.36	-4.66	-20.25
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2(C)CC2)C1=O	REAL250004717837	0	36	0.0	-13.98	296.82	1.46	-12.52
CCN1N=CN=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717838	0	36	0.0	-12.67	297.00	1.65	-11.02
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN(C)N=N2)C1=O	REAL250004717839	0	32	0.0	-14.94	275.87	-1.82	-16.76
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C(C)(C)C)C1=O	REAL250004717840	0	38	0.0	-13.46	305.35	1.33	-12.13
COCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717841	0	37	0.0	-9.67	301.00	0.00	-9.67
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)C#N)C1=O	REAL250004717842	0	37	0.0	-13.32	300.40	1.41	-11.91
CC(C)[C@H]1NS(=O)(=O)N(CCCCF)C1=O	REAL250004717843	0	33	0.0	-9.53	273.92	1.07	-8.46
CC(C)SCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717844	0	37	0.0	-8.72	308.85	2.10	-6.62
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN=NS2)C1=O	REAL250004717845	0	29	0.0	-12.08	263.02	-0.95	-13.03
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004717846	0	29	0.0	-13.76	262.98	-1.25	-15.01
CC(C)[C@H]1NS(=O)(=O)N(CCCCCF)C1=O	REAL250004717847	0	36	0.0	-10.26	295.42	1.85	-8.41
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CN=CC=N2)C1=O	REAL250004717848	0	34	0.0	-15.48	296.25	-1.09	-16.57
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(=O)CC2)C1=O	REAL250004717849	0	39	0.0	-12.19	304.52	1.61	-10.58
CCOC1CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C1	REAL250004717850	0	41	0.0	-9.20	327.29	1.40	-7.80
CCOC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717851	0	33	0.0	-13.66	280.66	0.56	-13.10
CC(C)[C@H]1NS(=O)(=O)N(CC2COC(C)(C)O2)C1=O	REAL250004717852	0	39	0.0	-10.95	312.51	0.20	-10.75
CC(C)[C@H]1NS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004717853	0	29	0.0	-11.49	262.05	-1.68	-13.17
CC(C)[C@H]1NS(=O)(=O)N(CCC2=CON=C2)C1=O	REAL250004717854	0	33	0.0	-11.78	280.72	0.56	-11.22
CC1=CC=C(C)C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717855	0	40	0.0	-10.65	318.70	3.94	-6.71
CC(O)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717856	0	34	0.0	-9.38	277.68	-2.38	-11.76
COC(=O)C(C)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717857	0	39	0.0	-13.92	318.66	1.44	-12.48
CCCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717858	0	37	0.0	-16.41	305.93	-1.25	-17.66
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004717859	0	31	0.0	-8.74	274.25	1.33	-7.41
CC(C)[C@H]1NS(=O)(=O)N(CCCC2=CON=C2)C1=O	REAL250004717860	0	36	0.0	-13.01	302.23	1.34	-11.67
CC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717861	0	36	0.0	-11.84	300.83	1.19	-10.65
CC(C)[C@H]1NS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004717862	0	41	0.0	-8.35	321.57	3.39	-4.96
C=CCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717863	0	37	0.0	-8.63	301.65	2.27	-6.36
CC(C)[C@H]1NS(=O)(=O)N(CCC(F)=C(F)F)C1=O	REAL250004717864	0	31	0.0	-8.90	276.60	0.98	-7.92
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(F)=N2)C1=O	REAL250004717865	0	33	0.0	-13.46	285.66	0.52	-12.94
CC(=O)CCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717866	0	41	0.0	-14.52	333.54	2.40	-12.12
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004717867	0	35	0.0	-11.82	305.13	2.79	-9.03
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)S2)C1=O	REAL250004717868	0	32	0.0	-11.25	295.29	2.04	-9.21
CC1=NON=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717869	0	32	0.0	-14.87	271.00	-1.10	-15.97
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CO1	REAL250004717870	0	33	0.0	-13.09	281.66	-2.25	-15.34
CC1=NOC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717871	0	33	0.0	-12.16	279.85	0.62	-11.54
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCNC2=O)C1=O	REAL250004717872	0	38	0.0	-14.80	305.92	-1.56	-16.36
CCC1=NOC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717873	0	36	0.0	-11.83	301.58	1.37	-10.46
C=CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717874	0	35	0.0	-10.46	290.79	0.24	-10.22
CCC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)N=C1	REAL250004717875	0	39	0.0	-11.19	322.16	1.98	-9.21
CC1=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)SN=N1	REAL250004717876	0	32	0.0	-11.54	278.12	-0.35	-11.89
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(=O)O2)C1=O	REAL250004717877	0	34	0.0	-17.88	283.39	1.21	-16.67
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NC=N1	REAL250004717878	0	35	0.0	-12.07	295.73	1.00	-11.07
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN(C)N=C2)C1=O	REAL250004717879	0	33	0.0	-13.27	281.20	-1.42	-14.69
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004717880	0	29	0.0	-13.76	262.98	-1.25	-15.01
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(F)(F)C2)C1=O	REAL250004717881	0	34	0.0	-10.59	288.05	1.67	-8.92
COC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717882	0	30	0.0	-13.39	258.74	-0.36	-13.75
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)CC(C)(C)C)C1=O	REAL250004717883	0	41	0.0	-13.16	321.52	2.22	-10.94
CC1=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)SC=N1	REAL250004717884	0	33	0.0	-10.34	282.36	0.25	-10.09
CC(C)[C@H]1NS(=O)(=O)N(CCOC2CCC2)C1=O	REAL250004717885	0	38	0.0	-10.06	305.05	1.05	-9.01
CCCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717886	0	35	0.0	-14.24	289.79	1.10	-13.14
CCC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717887	0	41	0.0	-13.57	319.58	1.82	-11.75
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN=NN2C)C1=O	REAL250004717888	0	33	0.0	-14.01	273.16	-1.30	-15.31
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717889	0	34	0.0	-16.99	281.37	-0.93	-17.92
CC(C)[C@H]1NS(=O)(=O)N(CC2=NOC=C2)C1=O	REAL250004717890	0	30	0.0	-13.15	259.32	-0.31	-13.46
CC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717891	0	33	0.0	-12.37	281.19	0.58	-11.79
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN(C)N=C2)C1=O	REAL250004717892	0	33	0.0	-13.27	281.20	-1.42	-14.69
CC(C)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717893	0	39	0.0	-8.41	306.44	2.20	-6.21
COC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717894	0	34	0.0	-12.72	292.17	-2.00	-14.72
CC(C)[C@H]1NS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004717895	0	41	0.0	-8.35	321.57	3.39	-4.96
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(C)(C)C2)C1=O	REAL250004717896	0	43	0.0	-7.96	325.64	3.05	-4.91
CC(C)[C@H]1NS(=O)(=O)N(C2CCC(C)(C)C2=O)C1=O	REAL250004717897	0	39	0.0	-13.32	308.41	1.42	-11.90
CC(C)[C@H]1NS(=O)(=O)N(CCC2(O)CCC2)C1=O	REAL250004717898	0	38	0.0	-10.05	301.77	-0.96	-11.01
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C(C)=C1	REAL250004717899	0	40	0.0	-10.56	318.77	3.95	-6.61
CCC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717900	0	41	0.0	-13.57	319.58	1.82	-11.75
CC(C)[C@H]1NS(=O)(=O)N(CCCC(F)(F)F)C1=O	REAL250004717901	0	33	0.0	-11.09	285.50	1.29	-9.80
CCC(CN1C(=O)[C@@H](C(C)C)NS1(=O)=O)OC	REAL250004717902	0	37	0.0	-8.90	288.96	1.45	-7.45
COC(CC(C)C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717903	0	43	0.0	-9.04	331.83	1.45	-7.59
CC(C)[C@H]1NS(=O)(=O)N(CCOCC2CCC2)C1=O	REAL250004717904	0	41	0.0	-9.92	326.06	1.79	-8.13
CC(C)[C@H]1NS(=O)(=O)N(C[C@H]2C[C@@H](O)C2)C1=O	REAL250004717905	0	35	0.0	-9.94	283.78	-1.96	-11.90
CC(C)[C@H]1NS(=O)(=O)N(CC2=CCCC2)C1=O	REAL250004717906	0	35	0.0	-8.46	282.21	2.06	-6.40
CC(C)[C@H]1NS(=O)(=O)N(CCCC2CCOC2)C1=O	REAL250004717907	0	41	0.0	-10.34	321.28	0.94	-9.40
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C(C)=C1	REAL250004717908	0	40	0.0	-10.56	318.77	3.95	-6.61
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)C2CC2)C1=O	REAL250004717909	0	43	0.0	-8.55	327.31	3.11	-5.44
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CS1	REAL250004717910	0	34	0.0	-8.78	296.13	2.16	-6.62
CC(C)[C@H]1NS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004717911	0	29	0.0	-11.49	262.05	-1.68	-13.17
CC(C)[C@H]1NS(=O)(=O)N(CC=C(Cl)Cl)C1=O	REAL250004717912	0	28	0.0	-8.24	267.69	1.04	-7.20
COC(=O)C=C(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717913	0	37	0.0	-11.82	309.55	1.31	-10.51
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN=NS2)C1=O	REAL250004717914	0	29	0.0	-12.08	263.02	-0.95	-13.03
CC(C)[C@H]1NS(=O)(=O)N(CN2C=C(Cl)C=N2)C1=O	REAL250004717915	0	31	0.0	-11.96	284.79	0.78	-11.18
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN3CCCC3=C2)C1=O	REAL250004717916	0	38	0.0	-15.23	310.80	0.91	-14.32
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)O)C1=O	REAL250004717917	0	37	0.0	-9.93	294.25	-1.88	-11.81
CC(C)[C@H]1NS(=O)(=O)N(CCOCCO)C1=O	REAL250004717918	0	35	0.0	-12.79	289.25	-3.37	-16.16
C=C(Cl)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717919	0	28	0.0	-9.67	252.22	0.44	-9.23
CCC(CC(F)F)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717920	0	39	0.0	-8.91	307.07	2.10	-6.81
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN=CS2)C1=O	REAL250004717921	0	30	0.0	-10.77	269.04	-0.36	-11.13
CCC(CC)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717922	0	39	0.0	-7.89	289.42	1.78	-6.11
CCC(C)(C)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717923	0	42	0.0	-8.15	315.29	2.31	-5.84
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCCCO2)C1=O	REAL250004717924	0	41	0.0	-9.59	320.40	1.27	-8.32
CC(C)[C@H]1NS(=O)(=O)N(CCSC(C)(C)C)C1=O	REAL250004717925	0	40	0.0	-8.71	325.45	2.57	-6.14
CC(C)[C@H]1NS(=O)(=O)N(CC=C(Cl)Cl)C1=O	REAL250004717926	0	28	0.0	-8.24	267.69	1.04	-7.20
CC(=O)OCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717927	0	33	0.0	-13.36	279.37	0.51	-12.85
CC(C)C(O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717928	0	37	0.0	-9.14	289.05	-1.21	-10.35
CC(C)[C@H]1NS(=O)(=O)N(CC2COCOC2)C1=O	REAL250004717929	0	36	0.0	-11.33	284.03	-1.29	-12.62
CC(C)[C@H]1NS(=O)(=O)N(CC2CCN(C)C2=O)C1=O	REAL250004717930	0	38	0.0	-16.27	302.57	1.06	-15.21
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NC(C)=N1	REAL250004717931	0	38	0.0	-12.50	317.56	0.95	-11.55
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCCC2C)C1=O	REAL250004717932	0	43	0.0	-7.85	318.86	3.00	-4.85
CC(C)CC(=O)OCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717933	0	39	0.0	-12.00	311.66	1.74	-10.26
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004717934	0	30	0.0	-10.88	269.07	0.21	-10.67
CCOC(=O)C=CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717935	0	37	0.0	-13.38	315.00	1.67	-11.71
CC(C)[C@H]1NS(=O)(=O)N(CCCC2CCC2)C1=O	REAL250004717936	0	40	0.0	-8.51	315.58	2.99	-5.52
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004717937	0	30	0.0	-10.88	269.07	0.21	-10.67
CCCC(C)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717938	0	45	0.0	-8.29	346.17	3.61	-4.68
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC(C3CC3)=NO2)C1=O	REAL250004717939	0	37	0.0	-12.39	311.35	2.07	-10.32
CC(O)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717940	0	34	0.0	-9.38	277.68	-2.38	-11.76
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(C)(C)C2)C1=O	REAL250004717941	0	40	0.0	-8.11	312.05	2.55	-5.56
CCOC(CN1C(=O)[C@@H](C(C)C)NS1(=O)=O)C1CC1	REAL250004717942	0	41	0.0	-9.04	324.19	2.09	-6.95
C#CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717943	0	33	0.0	-12.49	283.68	0.22	-12.27
CC(C)[C@H]1NS(=O)(=O)N(CC2CC=CC2)C1=O	REAL250004717944	0	35	0.0	-8.62	277.36	1.85	-6.77
CC(C)=CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717945	0	37	0.0	-8.56	297.10	2.11	-6.45
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCC2)C1=O	REAL250004717946	0	37	0.0	-8.34	294.08	2.21	-6.13
CC(C)[C@H]1NS(=O)(=O)N(CC2(C)COC2)C1=O	REAL250004717947	0	35	0.0	-9.45	276.20	-0.82	-10.27
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717948	0	33	0.0	-12.72	281.19	0.55	-12.17
CC1=NN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)S1	REAL250004717949	0	32	0.0	-14.41	285.45	-0.79	-15.20
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717950	0	33	0.0	-13.16	281.65	-2.01	-15.17
CC(C)[C@H]1NS(=O)(=O)N(CC2CC3CC3C2)C1=O	REAL250004717951	0	38	0.0	-8.38	296.16	2.71	-5.67
CC(Cl)=CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717952	0	31	0.0	-8.98	272.07	1.21	-7.77
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=COC=C2)C1=O	REAL250004717953	0	33	0.0	-18.59	290.55	0.57	-18.02
CC1=CN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717954	0	33	0.0	-13.52	281.68	-2.04	-15.56
CC(C)[C@H]1NS(=O)(=O)N(CC2=COC(C3CC3)=N2)C1=O	REAL250004717955	0	37	0.0	-13.14	313.16	-0.68	-13.82
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN=CS2)C1=O	REAL250004717956	0	29	0.0	-14.22	263.48	-1.51	-15.73
COC(=O)CCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717957	0	39	0.0	-12.38	322.79	1.74	-10.64
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NC(F)=C2)C1=O	REAL250004717958	0	33	0.0	-12.04	285.56	0.58	-11.46
CCCOCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717959	0	34	0.0	-8.95	272.33	-0.92	-9.87
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(F)(F)C2)C1=O	REAL250004717960	0	37	0.0	-9.79	299.24	2.12	-7.67
CC(C)[C@H]1NS(=O)(=O)N(COC2CCCCC2)C1=O	REAL250004717961	0	41	0.0	-9.29	308.06	0.48	-8.81
CC(C)[C@H]1NS(=O)(=O)N(COC2CCOCC2)C1=O	REAL250004717962	0	39	0.0	-9.77	304.08	-1.47	-11.24
CC(C)SCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717963	0	34	0.0	-10.41	287.52	1.29	-9.12
CC(C)[C@H]1NS(=O)(=O)N(CC2CCOC2C)C1=O	REAL250004717964	0	38	0.0	-9.18	290.23	-0.11	-9.29
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(C)(C)CO2)C1=O	REAL250004717965	0	41	0.0	-10.27	318.69	1.48	-8.79
CC1=NC=CN=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717966	0	35	0.0	-11.88	284.23	-0.61	-12.49
COC1CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C1	REAL250004717967	0	38	0.0	-9.48	305.88	0.39	-9.09
CC(C)[C@H]1NS(=O)(=O)N(CC(C)C(C)(C)C)C1=O	REAL250004717968	0	42	0.0	-7.67	309.22	2.37	-5.30
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(C)(C)CO2)C1=O	REAL250004717969	0	41	0.0	-10.27	318.69	1.48	-8.79
CC(C)[C@H]1NS(=O)(=O)N(C(C)C(=O)C(C)(C)C)C1=O	REAL250004717970	0	41	0.0	-12.98	314.93	2.69	-10.29
CC(C)[C@H]1NS(=O)(=O)N(CCCC2CC2)C1=O	REAL250004717971	0	37	0.0	-8.59	298.95	2.48	-6.11
CCC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717972	0	40	0.0	-9.05	327.22	3.82	-5.23
CC1=NOC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717973	0	33	0.0	-12.16	279.85	0.62	-11.54
CC(C)C(O)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717974	0	40	0.0	-8.89	312.50	-0.84	-9.73
CC1=NSC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717975	0	33	0.0	-11.12	290.81	0.81	-10.31
C=CC=CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717976	0	35	0.0	-8.88	293.90	2.13	-6.75
CC(C)[C@H]1NS(=O)(=O)N(CCN2CCOC2=O)C1=O	REAL250004717977	0	36	0.0	-18.99	300.65	-0.44	-19.43
CC(C)[C@H]1NS(=O)(=O)N(CCN2C=NN=N2)C1=O	REAL250004717978	0	32	0.0	-16.24	275.32	-0.46	-16.70
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717979	0	34	0.0	-16.99	281.37	-0.93	-17.92
CC(C)C(=O)N(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717980	0	40	0.0	-13.51	313.84	0.80	-12.71
CC(C)[C@H]1NS(=O)(=O)N(CC2=NOCC2)C1=O	REAL250004717981	0	32	0.0	-15.73	268.99	-0.78	-16.51
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)O2)C1=O	REAL250004717982	0	32	0.0	-12.56	286.27	1.08	-11.48
CC1=CON=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717983	0	33	0.0	-12.10	276.74	0.51	-11.59
CC(C)[C@H]1NS(=O)(=O)N(COC(=O)N(C)C)C1=O	REAL250004717984	0	35	0.0	-14.33	287.76	-0.99	-15.32
CC(C)[C@H]1NS(=O)(=O)N(COC(=O)C2CC2)C1=O	REAL250004717985	0	34	0.0	-12.76	283.96	1.31	-11.45
CC(C)[C@H]1NS(=O)(=O)N(CCCC(C)(F)F)C1=O	REAL250004717986	0	36	0.0	-12.07	299.95	1.83	-10.24
CC(C)[C@H]1NS(=O)(=O)N(CC2CC23CCOC3)C1=O	REAL250004717987	0	39	0.0	-9.92	310.92	0.75	-9.17
CC(C)[C@H]1NS(=O)(=O)N(CC[C@@H]2C[C@H]2C2CC2)C1=O	REAL250004717988	0	41	0.0	-8.75	333.33	4.00	-4.75
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)S1	REAL250004717989	0	33	0.0	-10.53	291.01	0.34	-10.19
CC(C#N)=CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717990	0	32	0.0	-12.94	275.84	1.06	-11.88
CC(C)[C@H]1NS(=O)(=O)N(CCOC2CC2)C1=O	REAL250004717991	0	35	0.0	-10.59	287.47	0.98	-9.61
CC(C)[C@H]1NS(=O)(=O)N(CCC2=CC=NS2)C1=O	REAL250004717992	0	33	0.0	-11.02	290.56	0.97	-10.05
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(C#N)CC2)C1=O	REAL250004717993	0	41	0.0	-13.97	318.28	2.54	-11.43
CC(C)[C@H]1NS(=O)(=O)N(CCCC(C)(F)F)C1=O	REAL250004717994	0	36	0.0	-12.07	299.95	1.83	-10.24
CC(F)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717995	0	33	0.0	-9.81	273.19	0.99	-8.82
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2(Cl)CC2)C1=O	REAL250004717996	0	33	0.0	-11.30	294.72	1.47	-9.83
COCC(CN1C(=O)[C@@H](C(C)C)NS1(=O)=O)C(C)C	REAL250004717997	0	43	0.0	-9.03	324.99	0.76	-8.27
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C(C)N=N1	REAL250004717998	0	38	0.0	-14.93	310.05	1.00	-13.93
CCOCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717999	0	41	0.0	-12.01	333.37	-0.02	-12.03
CCC1=NC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004718000	0	36	0.0	-12.76	303.16	-1.26	-14.02
CC1=CC(C)=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004718001	0	39	0.0	-11.74	322.33	1.85	-9.89
CC(C)[C@H]1NS(=O)(=O)N(CCOC2CCOC2)C1=O	REAL250004718002	0	39	0.0	-12.34	312.46	-0.31	-12.65
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004718003	0	30	0.0	-11.18	268.87	-0.60	-11.78
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004718004	0	31	0.0	-8.74	274.25	1.33	-7.41
CC(C)[C@H]1NS(=O)(=O)N(CCCOC2CCC2)C1=O	REAL250004718005	0	41	0.0	-10.47	328.56	1.56	-8.91
C=C(C)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718006	0	37	0.0	-8.83	301.80	2.13	-6.70
CC(C)[C@H]1NS(=O)(=O)N(CCCCCC2CC2)C1=O	REAL250004718007	0	43	0.0	-8.56	341.95	4.06	-4.50
CC1=CON=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718008	0	33	0.0	-12.10	276.74	0.51	-11.59
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=N1	REAL250004718009	0	35	0.0	-11.47	295.75	0.37	-11.10
CC(C)[C@H]1NS(=O)(=O)N(CCOC(F)F)C1=O	REAL250004718010	0	31	0.0	-11.26	267.62	-0.95	-12.21
CC(C)[C@H]1NS(=O)(=O)N(CCOC2CC2)C1=O	REAL250004718011	0	35	0.0	-10.59	287.47	0.98	-9.61
CC(C)[C@H]1NS(=O)(=O)N(CC2=NON=C2)C1=O	REAL250004718012	0	29	0.0	-15.04	255.89	-1.58	-16.62
C#CCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718013	0	41	0.0	-10.04	337.61	3.79	-6.25
CC1=CN(C)N=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718014	0	37	0.0	-13.30	302.88	0.70	-12.60
COCC(C)=CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718015	0	38	0.0	-10.83	308.18	0.61	-10.22
CC(C)[C@H]1NS(=O)(=O)N(CC2=CON=C2C2CC2)C1=O	REAL250004718016	0	37	0.0	-11.32	306.83	1.93	-9.39
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN(C)C=C2)C1=O	REAL250004718017	0	34	0.0	-13.87	287.13	0.11	-13.76
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NC(N)=O)C1=O	REAL250004718018	0	32	0.0	-27.31	276.55	-4.04	-31.35
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC=CCC2)C1=O	REAL250004718019	0	41	0.0	-8.31	308.33	2.94	-5.37
CCC(C)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718020	0	39	0.0	-8.32	303.19	2.07	-6.25
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(F)(F)CO2)C1=O	REAL250004718021	0	35	0.0	-11.24	292.81	-0.04	-11.28
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1C	REAL250004718022	0	40	0.0	-9.31	322.68	3.61	-5.70
CCN1N=CC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718023	0	37	0.0	-13.61	304.65	0.83	-12.78
CCOC(=O)C=CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718024	0	37	0.0	-13.38	315.00	1.67	-11.71
CC(C)[C@H]1NS(=O)(=O)N(CC2CC23CC3)C1=O	REAL250004718025	0	35	0.0	-8.65	288.47	2.43	-6.22
CC(C)[C@H]1NS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004718026	0	34	0.0	-14.19	290.89	-0.03	-14.22
CC(C)[C@H]1NS(=O)(=O)N(CC#CC2CC2)C1=O	REAL250004718027	0	33	0.0	-11.40	283.93	2.43	-8.97
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(F)C2)C1=O	REAL250004718028	0	37	0.0	-9.77	290.74	2.03	-7.74
CCC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004718029	0	36	0.0	-12.19	302.65	1.31	-10.88
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004718030	0	35	0.0	-10.57	279.16	-0.05	-10.62
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=N2)C1=O	REAL250004718031	0	34	0.0	-12.71	300.12	0.98	-11.73
CC(C)[C@H]1NS(=O)(=O)N(CC#CC2=CC=CS2)C1=O	REAL250004718032	0	33	0.0	-12.16	301.99	2.97	-9.19
COC(=O)N(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718033	0	35	0.0	-13.14	290.18	-0.60	-13.74
CC(C)[C@H]1NS(=O)(=O)N(C[C@H]2COCCO2)C1=O	REAL250004718034	0	36	0.0	-11.21	289.87	-0.54	-11.75
CCC(=O)C(C)=CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718035	0	36	0.0	-10.62	281.56	1.66	-8.96
CC(C)[C@H]1NS(=O)(=O)N(COCC2CCCO2)C1=O	REAL250004718036	0	39	0.0	-10.80	307.87	-1.34	-12.14
CC(C)[C@H]1NS(=O)(=O)N(COCC(F)F)C1=O	REAL250004718037	0	31	0.0	-12.10	263.84	-1.41	-13.51
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(F)CC2)C1=O	REAL250004718038	0	40	0.0	-9.44	306.65	2.55	-6.89
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(F)=N2)C1=O	REAL250004718039	0	33	0.0	-13.46	285.66	0.52	-12.94
CC(C)[C@H]1NS(=O)(=O)N(CC#CC2CCCCC2)C1=O	REAL250004718040	0	42	0.0	-10.28	335.86	4.18	-6.10
CC(=O)OCC#CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718041	0	35	0.0	-14.39	308.93	1.85	-12.54
CC1=CC=CC=C1CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718042	0	40	0.0	-8.96	321.16	3.61	-5.35
CC(C)[C@H]1NS(=O)(=O)N(C[C@@H]2CCC[C@H]2C)C1=O	REAL250004718043	0	40	0.0	-7.81	303.44	2.83	-4.98
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CS1	REAL250004718044	0	33	0.0	-11.26	290.80	0.11	-11.15
C=CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718045	0	35	0.0	-10.46	290.79	0.24	-10.22
CC(=O)CCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718046	0	38	0.0	-12.74	312.03	1.62	-11.12
CC(C)[C@H]1NS(=O)(=O)N(CCCCC2CC2)C1=O	REAL250004718047	0	40	0.0	-8.58	320.48	3.26	-5.32
CC(C)[C@H]1NS(=O)(=O)N(CCC2(C)CC2)C1=O	REAL250004718048	0	37	0.0	-8.44	293.84	2.03	-6.41
C#CCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718049	0	33	0.0	-16.03	290.21	-1.52	-17.55
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(F)C2)C1=O	REAL250004718050	0	34	0.0	-10.49	279.04	1.52	-8.97
CC(=O)CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718051	0	39	0.0	-13.62	322.67	0.35	-13.27
C#CCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718052	0	33	0.0	-16.03	290.21	-1.52	-17.55
CC(C)[C@H]1NS(=O)(=O)N(CC2=C(C#N)SC=C2)C1=O	REAL250004718053	0	32	0.0	-12.30	285.83	1.75	-10.55
CCC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004718054	0	36	0.0	-12.19	302.65	1.31	-10.88
CC(C)[C@H]1NS(=O)(=O)N(CC2OCCC2(C)C)C1=O	REAL250004718055	0	41	0.0	-10.13	315.56	0.61	-9.52
CC(C)[C@H]1NS(=O)(=O)N(CC(C)CC(F)F)C1=O	REAL250004718056	0	36	0.0	-10.39	291.13	1.54	-8.85
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCC(F)C2)C1=O	REAL250004718057	0	40	0.0	-10.33	306.62	2.56	-7.77
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004718058	0	32	0.0	-13.91	275.83	-2.06	-15.97
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN=C(N)O2)C1=O	REAL250004718059	0	31	0.0	-15.73	269.68	-7.27	-23.00
CC(C)[C@H]1NS(=O)(=O)N(CC2C=CCC2)C1=O	REAL250004718060	0	35	0.0	-8.69	276.67	1.83	-6.86
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=CC=C2F)C1=O	REAL250004718061	0	33	0.0	-12.15	283.13	0.63	-11.52
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(=O)NC2)C1=O	REAL250004718062	0	38	0.0	-13.98	299.98	-1.02	-15.00
CC(C)[C@H]1NS(=O)(=O)N(C[C@H]2OCC[C@H]2C)C1=O	REAL250004718063	0	38	0.0	-10.39	295.71	0.16	-10.23
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=CN=C2)C1=O	REAL250004718064	0	35	0.0	-15.55	302.24	0.67	-14.88
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCCCO2)C1=O	REAL250004718065	0	41	0.0	-9.42	310.84	1.58	-7.84
C=C(Cl)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718066	0	34	0.0	-9.83	297.21	2.00	-7.83
CC1=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)N(C)N=C1	REAL250004718067	0	37	0.0	-10.85	295.27	0.67	-10.18
CC(C)[C@H]1NS(=O)(=O)N(C[C@@H]2[C@@H](C)C2(F)F)C1=O	REAL250004718068	0	34	0.0	-11.18	287.91	1.72	-9.46
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN(C3CC3)N=N2)C1=O	REAL250004718069	0	37	0.0	-15.85	310.79	0.42	-15.43
CC(C)[C@H]1NS(=O)(=O)N(CC=CBr)C1=O	REAL250004718070	0	28	0.0	-9.18	258.67	0.64	-8.54
COCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718071	0	34	0.0	-10.51	279.55	-0.80	-11.31
CC(=O)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718072	0	31	0.0	-11.77	270.46	-0.61	-12.38
CC(C)[C@H]1NS(=O)(=O)N(CC2CC2(F)F)C1=O	REAL250004718073	0	31	0.0	-11.71	268.06	1.07	-10.64
CC(C)[C@H]1NS(=O)(=O)N(CC2C=CCCC2)C1=O	REAL250004718074	0	38	0.0	-8.78	293.32	2.42	-6.36
CC(C)[C@H]1NS(=O)(=O)N(CC=C2CCOCC2)C1=O	REAL250004718075	0	39	0.0	-10.02	308.14	0.85	-9.17
CC1=NN(C)C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004718076	0	37	0.0	-11.91	300.62	0.50	-11.41
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSN=C2)C1=O	REAL250004718077	0	30	0.0	-10.26	268.81	0.04	-10.22
CC(C)[C@H]1NS(=O)(=O)N(CC2CC3(CCC3)C2)C1=O	REAL250004718078	0	41	0.0	-8.52	323.26	3.33	-5.19
CC(C)[C@H]1NS(=O)(=O)N(CC2CC3(CC3)C2)C1=O	REAL250004718079	0	38	0.0	-8.51	304.61	2.84	-5.67
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCCCC2)C1=O	REAL250004718080	0	43	0.0	-8.24	326.53	3.33	-4.91
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCOCC2)C1=O	REAL250004718081	0	41	0.0	-9.90	317.70	0.94	-8.96
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN=CN2C)C1=O	REAL250004718082	0	33	0.0	-16.38	274.78	1.63	-14.75
CCN(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718083	0	37	0.0	-16.90	302.49	0.05	-16.85
CCN(CC)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718084	0	40	0.0	-15.75	322.45	0.98	-14.77
CC(C)[C@H]1NS(=O)(=O)N(CCCC2CCCC2)C1=O	REAL250004718085	0	43	0.0	-8.41	331.58	3.54	-4.87
CC(C)[C@H]1NS(=O)(=O)N(CC2C=CCCCC2)C1=O	REAL250004718086	0	41	0.0	-7.56	302.15	2.76	-4.80
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=NC=C2)C1=O	REAL250004718087	0	35	0.0	-16.09	300.17	0.67	-15.42
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=COC=N2)C1=O	REAL250004718088	0	32	0.0	-15.27	283.01	-2.85	-18.12
CC(C)[C@H]1NS(=O)(=O)N(CCSC#N)C1=O	REAL250004718089	0	29	0.0	-11.69	268.80	0.25	-11.44
CCC(C)C(=O)OCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718090	0	39	0.0	-12.14	312.32	1.80	-10.34
CC(C)[C@H]1NS(=O)(=O)N(CCC2COCCO2)C1=O	REAL250004718091	0	39	0.0	-10.59	311.27	-0.62	-11.21
CC(C)[C@H]1NS(=O)(=O)N(CCCC2(C)CC2)C1=O	REAL250004718092	0	40	0.0	-8.60	315.29	2.86	-5.74
CC(C)[C@H]1NS(=O)(=O)N(CCC2CC2(C)C)C1=O	REAL250004718093	0	40	0.0	-8.53	317.54	2.84	-5.69
CCC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004718094	0	36	0.0	-12.25	302.67	1.33	-10.92
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(CO)CO2)C1=O	REAL250004718095	0	39	0.0	-12.87	311.00	-2.72	-15.59
CCC1=NN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004718096	0	35	0.0	-15.09	297.93	-3.92	-19.01
CC1=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)N(C)N=C1	REAL250004718097	0	37	0.0	-10.85	295.27	0.67	-10.18
CC(C)[C@H]1NS(=O)(=O)N(CC2CC3(CC3F)C2)C1=O	REAL250004718098	0	38	0.0	-10.59	311.52	2.91	-7.68
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC(C3CC3)=NO2)C1=O	REAL250004718099	0	37	0.0	-12.39	311.35	2.07	-10.32
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(C)C2)C1=O	REAL250004718100	0	40	0.0	-8.34	308.60	2.61	-5.73
CCOC(=O)OCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718101	0	37	0.0	-13.58	311.98	1.17	-12.41
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=NC=C2)C1=O	REAL250004718102	0	35	0.0	-16.09	300.17	0.67	-15.42
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=NOC=C2)C1=O	REAL250004718103	0	32	0.0	-15.00	282.64	-0.17	-15.17
CC1=CN(C)C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004718104	0	37	0.0	-13.86	301.37	1.33	-12.53
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(F)N=C2)C1=O	REAL250004718105	0	33	0.0	-11.83	285.51	0.56	-11.27
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)C(F)F)C1=O	REAL250004718106	0	36	0.0	-10.64	295.90	1.63	-9.01
COCCOCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718107	0	41	0.0	-12.64	335.03	-0.57	-13.21
CCCCC(O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718108	0	40	0.0	-9.77	318.73	-0.59	-10.36
CC(C)[C@H]1NS(=O)(=O)N(CCC2OCCC2C)C1=O	REAL250004718109	0	41	0.0	-9.35	322.97	1.09	-8.26
CC(C)CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718110	0	43	0.0	-10.05	338.45	1.76	-8.29
CCCC(CCC)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718111	0	45	0.0	-7.79	339.60	3.42	-4.37
CCC(C)CC(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718112	0	45	0.0	-7.87	335.18	3.18	-4.69
CCCCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718113	0	38	0.0	-14.28	311.29	1.88	-12.40
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CCCO2)C1=O	REAL250004718114	0	37	0.0	-17.32	304.51	0.94	-16.38
CC(C)OC(=O)OCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718115	0	37	0.0	-13.16	305.95	0.98	-12.18
C=CCSCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718116	0	32	0.0	-9.20	278.89	1.17	-8.03
CC(C)CSCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718117	0	37	0.0	-8.70	307.43	2.01	-6.69
CCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718118	0	37	0.0	-10.10	299.39	0.47	-9.63
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NC=N2)C1=O	REAL250004718119	0	32	0.0	-12.02	274.05	0.39	-11.63
COC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=N1	REAL250004718120	0	37	0.0	-11.17	311.30	-0.90	-12.07
COC1=CC=CN=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718121	0	37	0.0	-12.42	303.97	0.88	-11.54
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=CS2)C1=O	REAL250004718122	0	30	0.0	-11.20	269.05	-0.46	-11.66
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C(C)O1	REAL250004718123	0	36	0.0	-12.64	297.06	-1.53	-14.17
CC1=NSC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004718124	0	32	0.0	-11.98	285.95	-0.32	-12.30
CCCCC(=O)OCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718125	0	39	0.0	-12.44	316.43	2.04	-10.40
CCCC(O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718126	0	37	0.0	-9.75	297.24	-1.37	-11.12
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCCOC2)C1=O	REAL250004718127	0	41	0.0	-9.41	317.62	0.95	-8.46
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCC(C)O2)C1=O	REAL250004718128	0	41	0.0	-9.53	323.58	1.26	-8.27
CC(C)[C@H]1NS(=O)(=O)N(CCC2=CN(C)N=N2)C1=O	REAL250004718129	0	36	0.0	-16.15	302.58	-0.37	-16.52
CC(C)[C@H]1NS(=O)(=O)N(CC2=NOC(C)(C)C2)C1=O	REAL250004718130	0	38	0.0	-15.62	310.70	0.59	-15.03
C=C1CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C1	REAL250004718131	0	35	0.0	-8.72	285.65	1.96	-6.76
CC1=NC=CN=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718132	0	35	0.0	-11.88	284.23	-0.61	-12.49
CCN1C(=O)C2=CC=C(C(=O)NC(C)C)C=C2S1(=O)=O	REAL250004718133	0	36	0.0	-15.28	311.83	1.78	-13.50
CCN(C)C(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718134	0	36	0.0	-12.82	307.10	2.70	-10.12
CCNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004718135	0	36	0.0	-15.04	306.82	1.55	-13.49
CCNC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718136	0	34	0.0	-15.45	296.07	1.69	-13.76
CCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718137	0	33	0.0	-15.29	291.20	0.97	-14.32
C#CCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718142	0	32	0.0	-15.10	299.98	1.48	-13.62
C#CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718143	0	29	0.0	-19.31	278.95	0.96	-18.35
C#CCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718144	0	32	0.0	-14.66	296.97	1.46	-13.20
NC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718147	0	27	0.0	-15.57	250.79	-1.35	-16.92
CC(C)N1C(=O)C2=CC=C(C(N)=O)C=C2S1(=O)=O	REAL250004718148	0	30	0.0	-15.94	263.41	-0.80	-16.74
COCCN1C(=O)C2=CC=C(C(N)=O)C=C2S1(=O)=O	REAL250004718149	0	31	0.0	-17.88	278.98	-1.62	-19.50
NC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718150	0	28	0.0	-16.43	252.65	-0.67	-17.10
CCN1C(=O)C2=CC=C(C(N)=O)C=C2S1(=O)=O	REAL250004718151	0	27	0.0	-16.19	247.78	-1.38	-17.57
CC(C)CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718152	0	36	0.0	-19.43	313.55	1.97	-17.46
CCN(CC)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718157	0	36	0.0	-19.91	311.23	3.46	-16.45
O=C(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)NCCO	REAL250004718159	0	34	0.0	-17.01	305.56	-2.35	-19.36
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NCCO	REAL250004718160	0	31	0.0	-21.62	284.52	-2.86	-24.48
CCN1C(=O)C2=CC=C(C(=O)NCCO)C=C2S1(=O)=O	REAL250004718161	0	34	0.0	-16.52	302.55	-2.35	-18.87
CCCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718163	0	36	0.0	-19.65	316.17	2.00	-17.65
O=C(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)NC1CC1	REAL250004718172	0	34	0.0	-15.04	304.33	1.85	-13.19
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NC1CC1	REAL250004718173	0	31	0.0	-19.80	283.28	1.34	-18.46
CCN1C(=O)C2=CC=C(C(=O)NC3CC3)C=C2S1(=O)=O	REAL250004718174	0	34	0.0	-15.04	301.31	1.84	-13.20
CC(C)NC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718175	0	36	0.0	-15.14	314.84	1.78	-13.36
CC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718176	0	33	0.0	-19.92	293.80	1.28	-18.64
CCN1C(=O)C2=CC=C(C(=O)NC(C)C)C=C2S1(=O)=O	REAL250004718177	0	36	0.0	-15.28	311.83	1.78	-13.50
C[NH+]1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1	REAL250004718182	1	40	0.0	-52.61	310.42	0.24	-52.37
COCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718183	0	34	0.0	-20.24	306.77	-0.46	-20.70
CCC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718185	0	36	0.0	-19.71	314.43	2.24	-17.47
C[NH+](C)CCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718191	0	42	0.0	-83.03	341.75	1.17	-81.86
C[NH+](C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718192	0	39	0.0	-79.53	320.25	0.39	-79.14
CCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718193	0	33	0.0	-15.23	294.21	0.98	-14.25
CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718194	0	30	0.0	-19.88	273.17	0.47	-19.41
CCNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004718195	0	36	0.0	-15.04	306.82	1.55	-13.49
CCNC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718196	0	34	0.0	-15.45	296.07	1.69	-13.76
CCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718197	0	33	0.0	-15.29	291.20	0.97	-14.32
C=CCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718198	0	34	0.0	-14.92	307.02	1.53	-13.39
C=CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718199	0	31	0.0	-19.53	285.98	1.02	-18.51
C=CCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718200	0	34	0.0	-14.83	304.01	1.53	-13.30
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CCCC1	REAL250004718201	0	34	0.0	-20.74	296.55	2.80	-17.94
CCCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718212	0	36	0.0	-15.14	315.71	1.74	-13.40
CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718213	0	33	0.0	-19.78	294.67	1.23	-18.55
CCCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718214	0	36	0.0	-15.20	312.70	1.74	-13.46
CC(=O)NNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718222	0	31	0.0	-21.34	290.19	-0.88	-22.22
CCN(C)C(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718227	0	36	0.0	-15.60	312.31	3.10	-12.50
CCN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718228	0	33	0.0	-20.40	291.26	2.55	-17.85
CCN(C)C(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718229	0	36	0.0	-12.82	307.10	2.70	-10.12
CCONC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718234	0	34	0.0	-18.10	307.58	2.07	-16.03
CCONC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718236	0	34	0.0	-18.25	304.57	2.06	-16.19
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NCC1CC1	REAL250004718240	0	34	0.0	-19.55	304.71	2.02	-17.53
CON(C)C(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718242	0	34	0.0	-14.43	304.42	1.97	-12.46
CON(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718243	0	31	0.0	-17.64	283.38	1.44	-16.20
CCN1C(=O)C2=CC=C(C(=O)N(C)OC)C=C2S1(=O)=O	REAL250004718244	0	34	0.0	-11.16	299.62	1.83	-9.33
CNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718256	0	30	0.0	-15.70	272.72	0.13	-15.57
CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718257	0	27	0.0	-20.39	251.68	-0.38	-20.77
CNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004718258	0	33	0.0	-15.81	285.34	0.71	-15.10
CNC(=O)C1=CC=C2C(=O)N(CCOC)S(=O)(=O)C2=C1	REAL250004718259	0	34	0.0	-17.70	301.36	-0.48	-18.18
CNC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718260	0	31	0.0	-16.21	274.58	0.84	-15.37
CCN1C(=O)C2=CC=C(C(=O)NC)C=C2S1(=O)=O	REAL250004718261	0	30	0.0	-16.06	269.71	0.13	-15.93
CC(C)(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718262	0	36	0.0	-19.06	307.00	1.77	-17.29
CCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718263	0	33	0.0	-15.23	294.21	0.98	-14.25
CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718264	0	30	0.0	-19.88	273.17	0.47	-19.41
CCNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004718265	0	36	0.0	-15.04	306.82	1.55	-13.49
CCNC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718266	0	34	0.0	-15.45	296.07	1.69	-13.76
CCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718267	0	33	0.0	-15.29	291.20	0.97	-14.32
CCN(CC)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718268	0	36	0.0	-19.91	311.23	3.46	-16.45
CN(C)C(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718271	0	33	0.0	-15.64	290.49	2.09	-13.55
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718272	0	30	0.0	-20.46	269.45	1.54	-18.92
CC(C)N1C(=O)C2=CC=C(C(=O)N(C)C)C=C2S1(=O)=O	REAL250004718273	0	36	0.0	-12.69	300.92	2.27	-10.42
CN(C)C(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718274	0	34	0.0	-16.84	287.43	2.23	-14.61
CCN1C(=O)C2=CC=C(C(=O)N(C)C)C=C2S1(=O)=O	REAL250004718275	0	33	0.0	-13.01	285.30	1.69	-11.32
CONC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718277	0	31	0.0	-18.16	285.73	1.13	-17.03
CONC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004718279	0	34	0.0	-18.14	298.34	1.70	-16.44
CONC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718280	0	32	0.0	-18.58	287.59	1.84	-16.74
CCN1C(=O)C2=CC=C(C(=O)NOC)C=C2S1(=O)=O	REAL250004718281	0	31	0.0	-18.39	282.72	1.13	-17.26
NC(=O)CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718283	0	31	0.0	-21.10	288.72	-3.36	-24.46
CN(CCO)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718288	0	34	0.0	-19.87	300.39	-0.68	-20.55
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NCCCO	REAL250004718290	0	34	0.0	-20.84	306.09	-2.12	-22.96
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CCN1C(=O)C2=CC=C(C(=O)N3CCC3)C=C2S1(=O)=O	REAL250004718384	0	34	0.0	-14.00	294.32	2.13	-11.87
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CC1(NC(=O)CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004718393	0	34	0.0	-19.81	303.72	1.80	-18.01
CCCN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718410	0	36	0.0	-20.44	312.76	3.31	-17.13
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CC#CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718524	0	32	0.0	-19.46	300.77	1.92	-17.54
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CC[NH+](CC)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718722	0	39	0.0	-66.15	315.00	-0.91	-67.06
CC(C)[N@H+](C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718727	0	39	0.0	-65.31	317.97	-0.80	-66.11
CC(C)[N@@H+](C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718727	1	39	0.0	-65.32	317.97	-0.79	-66.11
CC(C)(C)[NH2+]CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718736	0	39	0.0	-66.41	322.50	-2.26	-68.67
C[NH+](C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718761	0	33	0.0	-68.51	283.55	-1.99	-70.50
C[NH+](C)CCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718767	0	42	0.0	-76.24	348.91	0.15	-76.09
CC(C)C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004718769	0	42	0.0	-65.26	331.36	-0.28	-65.54
CCC[N@H+](C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718774	0	39	0.0	-67.99	322.78	-0.57	-68.56
CCC[N@@H+](C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718774	1	39	0.0	-67.99	322.78	-0.58	-68.57
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C[N@@H+]1CCCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718802	0	37	0.0	-66.71	303.50	-1.44	-68.15
C[N@H+]1CCCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718802	1	37	0.0	-66.80	303.58	-1.43	-68.23
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CC[N@H+](CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004718934	0	40	0.0	-65.13	329.91	-0.01	-65.14
CC[N@@H+](CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004718934	1	40	0.0	-66.72	324.95	-0.08	-66.80
CCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004718943	0	39	0.0	-64.12	314.20	-0.99	-65.11
CCCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004718946	0	42	0.0	-65.05	335.46	-0.21	-65.26
C=C(C[NH+](C)C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719023	0	37	0.0	-76.22	315.69	-0.94	-77.16
CC1=[NH+]C=CN1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719150	1	35	0.0	-65.45	311.95	-0.40	-65.85
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C[NH+](C)CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719326	0	40	0.0	-70.11	335.18	-0.22	-70.33
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C[C@@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004719361	0	36	0.0	-66.33	301.66	-1.60	-67.93
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CC[C@@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004719380	0	39	0.0	-64.04	313.79	-0.97	-65.01
CC[C@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004719381	0	39	0.0	-64.73	314.06	-1.00	-65.73
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CC[N@@H+]1CCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719431	1	37	0.0	-65.52	308.35	-1.26	-66.78
CC[N@H+]1CCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719431	1	37	0.0	-67.44	315.18	-0.96	-68.40
CC(CC[NH+](C)C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719433	0	42	0.0	-74.04	343.59	-0.10	-74.14
CC(C)(C)[NH2+]CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719466	0	42	0.0	-74.44	344.06	-1.68	-76.12
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CC(C[NH+](C)C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719478	0	39	0.0	-63.21	321.23	-0.60	-63.81
C[NH+](C)CC=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719479	0	37	0.0	-77.17	320.78	-0.73	-77.90
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C[N@@H+]1CCCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719504	0	40	0.0	-71.72	328.15	-0.36	-72.08
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C[C@@H]1C[C@H]1NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719970	0	34	0.0	-19.73	304.67	2.01	-17.72
C[C@H]1C[C@@H]1NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719995	0	34	0.0	-19.74	304.66	2.01	-17.73
CCN(OC)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004720009	0	34	0.0	-17.51	303.91	2.28	-15.23
C[N@@H+]1CCC1CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720011	0	40	0.0	-80.88	321.41	1.12	-79.76
C[N@H+]1CCC1CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720011	1	40	0.0	-80.84	321.38	1.13	-79.71
C[C@H](C[NH+](C)C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720056	0	42	0.0	-79.98	338.97	1.56	-78.42
CC[N@H+](C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720077	0	42	0.0	-78.64	337.98	1.06	-77.58
CC[N@@H+](C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720077	1	42	0.0	-78.66	337.98	1.06	-77.60
CC=CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004720091	0	34	0.0	-19.39	307.69	1.88	-17.51
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N[C@@H]1C[C@@H]1F	REAL250004720099	0	31	0.0	-19.12	289.38	1.47	-17.65
CC(C)NC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720164	0	36	0.0	-17.48	307.31	2.02	-15.46
CCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720165	0	33	0.0	-17.56	286.69	1.21	-16.35
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CCCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720167	0	36	0.0	-17.39	308.19	1.97	-15.42
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CC1=NOC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=C1	REAL250004720171	0	32	0.0	-16.80	282.38	3.85	-12.95
CNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720172	0	30	0.0	-18.08	265.18	0.38	-17.70
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CC(C)(C)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720175	0	39	0.0	-13.05	312.18	4.91	-8.14
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CN1C=CN=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720186	0	33	0.0	-19.08	284.57	4.08	-15.00
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CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720188	0	32	0.0	-12.99	269.08	4.19	-8.80
CC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720189	0	32	0.0	-12.44	260.97	3.90	-8.54
CC(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720190	0	35	0.0	-12.85	286.64	4.70	-8.15
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COCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720192	0	33	0.0	-14.28	281.25	2.48	-11.80
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1(CO)COC1	REAL250004720193	0	35	0.0	-15.12	286.85	0.20	-14.92
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CSCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720196	0	33	0.0	-14.04	292.31	4.64	-9.40
CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720197	0	35	0.0	-12.97	290.59	4.99	-7.98
CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720198	0	33	0.0	-13.32	277.88	3.79	-9.53
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CCCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720204	0	41	0.0	-12.84	333.57	6.53	-6.31
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CC(C)(C)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720206	0	39	0.0	-13.05	312.18	4.91	-8.14
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CC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720210	0	32	0.0	-12.44	260.97	3.90	-8.54
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CCN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720214	0	36	0.0	-18.08	304.78	3.27	-14.81
CC(C)(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720215	0	36	0.0	-14.12	295.97	1.43	-12.69
COC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720216	0	33	0.0	-13.65	277.48	2.85	-10.80
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCCC1	REAL250004720217	0	39	0.0	-12.17	302.59	5.77	-6.40
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCOCC1CC1	REAL250004720218	0	37	0.0	-14.99	309.62	5.42	-9.57
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCO	REAL250004720219	0	30	0.0	-15.23	259.00	0.07	-15.16
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CCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720221	0	38	0.0	-12.83	312.07	5.75	-7.08
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1CCCC1	REAL250004720222	0	39	0.0	-12.69	312.34	6.06	-6.63
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720223	0	41	0.0	-12.73	324.31	5.88	-6.85
COC(C)(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720224	0	39	0.0	-14.96	310.87	3.48	-11.48
COCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720225	0	33	0.0	-14.28	281.25	2.48	-11.80
COCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720226	0	30	0.0	-13.53	256.03	2.83	-10.70
CC(C)(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720227	0	38	0.0	-12.64	302.81	5.09	-7.55
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1CC1	REAL250004720228	0	33	0.0	-13.20	278.92	5.00	-8.20
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CCC=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720230	0	36	0.0	-13.12	303.15	5.59	-7.53
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720231	0	41	0.0	-12.73	324.31	5.88	-6.85
CC(C#N)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720232	0	34	0.0	-17.62	297.48	4.22	-13.40
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CC(C)CC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720234	0	41	0.0	-11.96	317.31	5.88	-6.08
CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720235	0	33	0.0	-13.32	277.88	3.79	-9.53
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CC=CN=C1	REAL250004720236	0	32	0.0	-15.06	277.86	3.87	-11.19
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COCCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720238	0	37	0.0	-15.55	311.51	3.01	-12.54
CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720239	0	35	0.0	-12.97	290.59	4.99	-7.98
COC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720240	0	33	0.0	-13.65	277.48	2.85	-10.80
COCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720241	0	36	0.0	-14.29	302.77	3.28	-11.01
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720242	0	36	0.0	-15.43	302.09	4.70	-10.73
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCCF	REAL250004720243	0	32	0.0	-14.05	275.66	4.32	-9.73
CC(C)SCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720244	0	36	0.0	-14.03	310.55	5.38	-8.65
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C=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720246	0	30	0.0	-13.19	260.39	3.97	-9.22
CN1N=NC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004720247	0	31	0.0	-20.38	277.58	1.45	-18.93
CC1=NON=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720248	0	31	0.0	-18.72	276.41	2.24	-16.48
CC(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720249	0	33	0.0	-15.94	279.42	0.89	-15.05
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CCCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720251	0	36	0.0	-17.39	308.19	1.97	-15.42
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CN1C=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004720254	0	33	0.0	-18.36	288.08	3.39	-14.97
CC(C)=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720255	0	33	0.0	-13.04	278.75	4.60	-8.44
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CN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720259	0	33	0.0	-18.07	282.59	2.26	-15.81
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CC1=NOC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=C1	REAL250004720261	0	32	0.0	-16.80	282.38	3.85	-12.95
CN1N=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004720262	0	32	0.0	-17.61	282.84	1.89	-15.72
CC(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720263	0	38	0.0	-12.78	308.14	5.48	-7.30
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1(O)CCC1	REAL250004720264	0	37	0.0	-14.38	303.19	2.33	-12.05
CC1=NN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004720265	0	31	0.0	-21.17	278.09	-1.35	-22.52
CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720266	0	32	0.0	-12.99	269.08	4.19	-8.80
CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720267	0	35	0.0	-12.97	290.59	4.99	-7.98
CC(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720268	0	35	0.0	-12.85	286.64	4.70	-8.15
CC1(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)CCC1	REAL250004720269	0	36	0.0	-11.77	282.11	5.21	-6.56
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O=C1C2=CC=CC=C2CS(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004720271	0	34	0.0	-14.69	283.80	1.28	-13.41
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CC1=NC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=CO1	REAL250004720273	0	32	0.0	-17.47	283.21	1.01	-16.46
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CC(C)(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720275	0	36	0.0	-14.12	295.97	1.43	-12.69
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CN1C(=O)N(CCC(C)(C)O)S(=O)(=O)C2=CC=CC=C21	REAL250004720400	0	38	0.0	-13.19	308.54	1.68	-11.51
COCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720401	0	35	0.0	-14.37	293.83	2.77	-11.60
CN1C(=O)N(CC2CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720402	0	38	0.0	-12.03	296.03	5.83	-6.20
COCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720403	0	32	0.0	-14.40	268.22	3.04	-11.36
CN1C(=O)N(CCC(C)(C)C)S(=O)(=O)C2=CC=CC=C21	REAL250004720404	0	40	0.0	-12.30	315.39	5.37	-6.93
CN1C(=O)N(CCC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720405	0	35	0.0	-12.59	291.77	5.26	-7.33
CN1C(=O)N(CC2CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720406	0	38	0.0	-12.03	296.03	5.83	-6.20
CCC=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720407	0	38	0.0	-12.54	315.74	5.89	-6.65
CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720408	0	35	0.0	-14.33	290.08	3.99	-10.34
CN1C(=O)N(CC2CCCO2)S(=O)(=O)C2=CC=CC=C21	REAL250004720409	0	36	0.0	-15.12	291.20	4.31	-10.81
CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720410	0	37	0.0	-12.53	303.16	5.26	-7.27
COC(C)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720411	0	35	0.0	-13.76	289.27	3.59	-10.17
COCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720412	0	38	0.0	-13.47	315.33	3.55	-9.92
CN1C(=O)N(CCCCF)S(=O)(=O)C2=CC=CC=C21	REAL250004720413	0	34	0.0	-13.10	288.25	4.62	-8.48
C=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720414	0	32	0.0	-12.61	272.97	4.26	-8.35
CC(O)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720415	0	35	0.0	-13.29	291.97	1.19	-12.10
C=CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720416	0	38	0.0	-12.62	315.97	5.82	-6.80
C=CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720417	0	36	0.0	-14.58	302.98	4.57	-10.01
CC(C)=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720418	0	35	0.0	-13.08	289.39	4.86	-8.22
C#CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720419	0	33	0.0	-14.43	287.44	5.00	-9.43
CN(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720420	0	35	0.0	-21.17	294.90	2.59	-18.58
CN1C(=O)N(CC2=NOC=C2)S(=O)(=O)C2=CC=CC=C21	REAL250004720421	0	31	0.0	-17.44	273.56	3.28	-14.16
CC(C)CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720422	0	40	0.0	-12.50	320.72	5.77	-6.73
CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720423	0	34	0.0	-12.61	281.66	4.48	-8.13
CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720424	0	37	0.0	-12.53	303.16	5.26	-7.27
CC(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720425	0	37	0.0	-12.51	299.22	4.98	-7.53
CN1C(=O)N(CC2(C)CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720426	0	38	0.0	-11.73	291.46	5.24	-6.49
CCC(CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O)OC	REAL250004720427	0	38	0.0	-12.67	300.68	5.06	-7.61
CN1C(=O)N(C[C@H]2C[C@@H](O)C2)S(=O)(=O)C2=CC=CC=C21	REAL250004720428	0	36	0.0	-13.68	295.75	1.64	-12.04
CN1C(=O)N(CC2=CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720429	0	36	0.0	-12.49	295.26	5.60	-6.89
CN1C(=O)N(CCC(C)(C)O)S(=O)(=O)C2=CC=CC=C21	REAL250004720430	0	38	0.0	-13.19	308.54	1.68	-11.51
CN1C(=O)N(CC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720431	0	35	0.0	-12.39	284.43	5.07	-7.32
C=C(Cl)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720432	0	29	0.0	-13.12	264.93	3.92	-9.20
CCC(CC)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720433	0	40	0.0	-11.91	308.92	5.94	-5.97
CC(C)=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720434	0	35	0.0	-13.08	289.39	4.86	-8.22
CC(O)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720435	0	35	0.0	-13.29	291.97	1.19	-12.10
C#CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720436	0	34	0.0	-16.66	295.86	4.53	-12.13
CN1C(=O)N(CC2CC=CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720437	0	36	0.0	-12.39	288.73	5.72	-6.67
CC(C)=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720438	0	38	0.0	-12.60	312.37	5.71	-6.89
CN1C(=O)N(CCC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720439	0	38	0.0	-12.44	308.36	5.77	-6.67
CN1C(=O)N(CC2(C)COC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720440	0	36	0.0	-12.52	284.97	3.30	-9.22
CN1C(=O)N(CCCC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720441	0	38	0.0	-12.59	313.27	6.04	-6.55
C=CC=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720442	0	36	0.0	-12.78	308.22	5.69	-7.09
CN(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720443	0	35	0.0	-21.17	294.90	2.59	-18.58
CN1C(=O)N(CC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720444	0	35	0.0	-12.39	284.43	5.07	-7.32
CN1C(=O)N(CCOC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720445	0	36	0.0	-14.50	301.22	4.62	-9.88
CC[C@@H]1C[C@H]1CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720446	0	38	0.0	-12.69	313.11	5.95	-6.74
CC(F)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720447	0	34	0.0	-13.58	287.52	4.54	-9.04
CN1C(=O)N(CCC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720448	0	35	0.0	-12.59	291.77	5.26	-7.33
CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720449	0	31	0.0	-12.66	260.16	3.70	-8.96
CN1C(=O)N(C(F)CO)S(=O)(=O)C2=CC=CC=C21	REAL250004720450	0	29	0.0	-16.73	246.35	1.45	-15.28
C=C(C)CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720451	0	38	0.0	-12.80	316.08	5.71	-7.09
CC1CC(CN2C(=O)N(C)C3=CC=CC=C3S2(=O)=O)C1	REAL250004720452	0	38	0.0	-12.21	304.19	5.58	-6.63
CCC(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720453	0	40	0.0	-12.40	317.45	5.64	-6.76
CN1C(=O)N(CC2CC23CC3)S(=O)(=O)C2=CC=CC=C21	REAL250004720454	0	36	0.0	-12.83	302.82	5.99	-6.84
CN1C(=O)N(CC#CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720455	0	34	0.0	-15.68	298.18	5.99	-9.69
CN1C(=O)N(CCC2(C)CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720456	0	38	0.0	-12.49	308.12	5.59	-6.90
CN1C(=O)N(CC2CC(F)C2)S(=O)(=O)C2=CC=CC=C21	REAL250004720457	0	35	0.0	-12.75	291.07	5.07	-7.68
CN1C(=O)N(CC2C=CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720458	0	36	0.0	-12.70	289.65	5.25	-7.45
C=CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720459	0	35	0.0	-12.76	294.47	5.04	-7.72
COCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720460	0	35	0.0	-14.37	293.83	2.77	-11.60
CN1C(=O)N(CC2=NOCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720461	0	33	0.0	-19.78	283.31	2.77	-17.01
CCC=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720462	0	35	0.0	-12.91	294.24	5.12	-7.79
CN1C(=O)N(CC#CCO)S(=O)(=O)C2=CC=CC=C21	REAL250004720463	0	31	0.0	-18.87	277.65	1.08	-17.79
C=C(CO)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720464	0	33	0.0	-13.82	279.45	1.00	-12.82
CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720465	0	32	0.0	-12.81	270.34	4.49	-8.32
CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720466	0	32	0.0	-12.81	270.34	4.49	-8.32
C=C1CC(CN2C(=O)N(C)C3=CC=CC=C3S2(=O)=O)C1	REAL250004720467	0	36	0.0	-12.52	297.71	5.51	-7.01
CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720468	0	38	0.0	-17.83	304.61	0.60	-17.23
NC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720469	0	32	0.0	-18.06	261.18	-1.71	-19.77
O=C1N(CC2=CC=NO2)S(=O)(=O)CC2CCCCN12	REAL250004720470	0	34	0.0	-14.81	277.43	2.66	-12.15
CC1=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=NO1	REAL250004720471	0	37	0.0	-17.54	300.51	3.24	-14.30
CC1=NOC(CN2C(=O)N3CCCCC3CS2(=O)=O)=C1	REAL250004720472	0	37	0.0	-15.20	299.40	3.26	-11.94
CNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720473	0	35	0.0	-18.32	283.12	-0.24	-18.56
COCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720474	0	35	0.0	-12.86	273.06	2.27	-10.59
O=C1N(CC2=CON=C2)S(=O)(=O)CC2CCCCN12	REAL250004720475	0	34	0.0	-13.67	278.57	2.52	-11.15
C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720476	0	37	0.0	-17.56	310.38	1.10	-16.46
CC1=CN=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004720477	0	37	0.0	-18.24	300.99	0.68	-17.56
CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)COC1	REAL250004720478	0	39	0.0	-12.04	295.95	1.51	-10.53
O=C1N(CC2=NOC=C2)S(=O)(=O)CC2CCCCN12	REAL250004720479	0	34	0.0	-15.15	278.88	2.41	-12.74
C=CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720480	0	38	0.0	-12.19	299.04	4.16	-8.03
O=C1N(CC2CCOC2)S(=O)(=O)CC2CCCCN12	REAL250004720481	0	39	0.0	-12.97	292.20	2.37	-10.60
CN1N=CN=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720482	0	37	0.0	-15.84	291.64	3.48	-12.36
CSCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720483	0	38	0.0	-13.52	309.47	4.06	-9.46
CCOCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720484	0	41	0.0	-13.70	320.26	2.85	-10.85
CN1C=NC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720485	0	38	0.0	-18.24	302.00	4.40	-13.84
CN1C=CN=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720486	0	38	0.0	-17.10	293.60	3.89	-13.21
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720487	0	35	0.0	-12.66	275.37	3.66	-9.00
CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720488	0	37	0.0	-12.22	286.23	3.60	-8.62
CC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720489	0	37	0.0	-11.70	279.10	3.09	-8.61
CC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720490	0	40	0.0	-12.01	303.80	4.10	-7.91
COCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720491	0	38	0.0	-13.72	298.41	1.89	-11.83
CCC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720492	0	40	0.0	-11.27	296.18	3.82	-7.45
COCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720493	0	41	0.0	-13.35	319.91	2.67	-10.68
CSCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720494	0	38	0.0	-13.52	309.47	4.06	-9.46
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720495	0	40	0.0	-12.12	307.73	4.38	-7.74
CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720496	0	38	0.0	-12.67	294.85	3.23	-9.44
C#CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720497	0	33	0.0	-13.65	270.58	3.34	-10.31
O=C1N(CC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004720498	0	38	0.0	-11.50	289.03	4.10	-7.40
O=C1N(CC2CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004720499	0	41	0.0	-11.59	303.18	4.82	-6.77
C=C(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720500	0	35	0.0	-11.29	271.30	3.33	-7.96
CC(C)(C#N)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720501	0	41	0.0	-14.95	319.25	4.12	-10.83
CC#CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720502	0	33	0.0	-15.00	272.25	3.50	-11.50
O=C1N(CC2CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004720503	0	41	0.0	-11.59	303.18	4.82	-6.77
C=C(CC)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720504	0	38	0.0	-11.00	291.92	4.09	-6.91
CN1C=C(CN2C(=O)N3CCCCC3CS2(=O)=O)N=N1	REAL250004720505	0	37	0.0	-19.65	300.32	1.56	-18.09
O=C1N2CCCCC2CS(=O)(=O)N1CCCO	REAL250004720506	0	35	0.0	-14.72	276.16	-0.51	-15.23
COCC#CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720507	0	37	0.0	-16.25	305.89	2.56	-13.69
CC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720508	0	37	0.0	-11.70	279.10	3.09	-8.61
O=C1N(CC2=CC=CC=N2)S(=O)(=O)CC2CCCCN12	REAL250004720509	0	37	0.0	-15.05	294.95	3.44	-11.61
CCSCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720510	0	38	0.0	-13.14	309.44	4.15	-8.99
CC#CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720511	0	36	0.0	-14.31	292.40	4.30	-10.01
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720512	0	41	0.0	-13.07	313.11	0.80	-12.27
COC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720513	0	38	0.0	-13.36	293.79	2.95	-10.41
CC(C)OCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720514	0	41	0.0	-12.48	315.18	3.96	-8.52
O=C1N2CCCCC2CS(=O)(=O)N1CCCO	REAL250004720515	0	35	0.0	-14.72	276.16	-0.51	-15.23
O=C1N(CC2OCCO2)S(=O)(=O)CC2CCCCN12	REAL250004720516	0	37	0.0	-14.12	279.49	2.33	-11.79
CCCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720517	0	43	0.0	-12.11	329.23	5.16	-6.95
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720518	0	41	0.0	-13.07	313.11	0.80	-12.27
COCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720519	0	38	0.0	-13.72	298.41	1.89	-11.83
O=C1N(CC2CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004720520	0	41	0.0	-11.59	303.18	4.82	-6.77
COCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720521	0	35	0.0	-12.86	273.06	2.27	-10.59
CC(C)(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720522	0	43	0.0	-11.84	319.97	4.50	-7.34
O=C1N(CCC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720523	0	38	0.0	-12.20	296.37	4.39	-7.81
O=C1N(CC2CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004720524	0	41	0.0	-11.59	303.18	4.82	-6.77
CCC=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720525	0	41	0.0	-12.34	320.31	5.01	-7.33
CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720526	0	38	0.0	-12.67	294.85	3.23	-9.44
O=C1N(CC2=CC=CN=C2)S(=O)(=O)CC2CCCCN12	REAL250004720527	0	37	0.0	-12.66	291.96	3.32	-9.34
O=C1N(CC2CCCO2)S(=O)(=O)CC2CCCCN12	REAL250004720528	0	39	0.0	-12.95	296.60	3.47	-9.48
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720529	0	40	0.0	-12.12	307.73	4.38	-7.74
COC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720530	0	38	0.0	-13.36	293.79	2.95	-10.41
COCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720531	0	41	0.0	-13.35	319.91	2.67	-10.68
CC(C)(C#N)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720532	0	41	0.0	-14.95	319.25	4.12	-10.83
O=C1N2CCCCC2CS(=O)(=O)N1CCCCF	REAL250004720533	0	37	0.0	-13.07	292.82	3.74	-9.33
O=C1N2CCCCC2CS(=O)(=O)N1CCCCCF	REAL250004720534	0	40	0.0	-13.39	314.32	4.52	-8.87
C=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720535	0	35	0.0	-12.48	277.55	3.38	-9.10
CC(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720536	0	38	0.0	-13.25	296.60	0.31	-12.94
C=CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720537	0	41	0.0	-12.24	320.54	4.94	-7.30
C=CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720538	0	39	0.0	-12.68	307.75	3.82	-8.86
CN1C=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004720539	0	38	0.0	-17.46	306.09	2.79	-14.67
CC(C)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720540	0	38	0.0	-12.46	295.70	3.98	-8.48
C#CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720541	0	36	0.0	-13.74	292.02	4.12	-9.62
CN1N=NC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720542	0	37	0.0	-13.77	288.63	1.39	-12.38
CN(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720543	0	38	0.0	-18.77	301.30	1.66	-17.11
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CC1=NOC(CN2C(=O)N3CCCCC3CS2(=O)=O)=C1	REAL250004720545	0	37	0.0	-15.20	299.40	3.26	-11.94
CN1N=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004720546	0	37	0.0	-18.46	297.92	1.59	-16.87
CC(C)CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720547	0	43	0.0	-12.01	325.30	4.90	-7.11
CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720548	0	37	0.0	-12.22	286.23	3.60	-8.62
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720549	0	40	0.0	-12.12	307.73	4.38	-7.74
CC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720550	0	40	0.0	-12.01	303.80	4.10	-7.91
CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)CCC1	REAL250004720551	0	41	0.0	-10.70	297.65	5.00	-5.70
N#CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)CCC1	REAL250004720552	0	39	0.0	-13.19	299.98	4.50	-8.69
CCC(CN1C(=O)N2CCCCC2CS1(=O)=O)OC	REAL250004720553	0	41	0.0	-13.07	310.58	3.62	-9.45
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CC1=NC(CN2C(=O)N3CCCCC3CS2(=O)=O)=CO1	REAL250004720556	0	37	0.0	-16.19	300.63	0.44	-15.75
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720557	0	41	0.0	-13.07	313.11	0.80	-12.27
O=C1N(CC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004720558	0	38	0.0	-11.50	289.03	4.10	-7.40
O=C1N(CCOCCO)S(=O)(=O)CC2CCCCN12	REAL250004720559	0	39	0.0	-15.61	306.22	0.09	-15.52
C=C(Cl)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720560	0	32	0.0	-12.03	270.16	3.04	-8.99
CCC(CC)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720561	0	43	0.0	-11.23	314.35	4.98	-6.25
CN1N=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004720562	0	37	0.0	-18.46	297.92	1.59	-16.87
N#CCC1(CN2C(=O)N3CCCCC3CS2(=O)=O)CC1	REAL250004720563	0	39	0.0	-18.56	297.44	4.90	-13.66
CC1=NOC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720564	0	37	0.0	-12.27	291.27	3.06	-9.21
CC(C)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720565	0	38	0.0	-12.46	295.70	3.98	-8.48
CC(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720566	0	38	0.0	-13.25	296.60	0.31	-12.94
C#CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720567	0	37	0.0	-14.36	300.63	3.78	-10.58
O=C1N(CC2CC=CC2)S(=O)(=O)CC2CCCCN12	REAL250004720568	0	39	0.0	-11.84	294.86	4.65	-7.19
CC(C)=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720569	0	41	0.0	-12.33	316.94	4.82	-7.51
O=C1N(CCC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004720570	0	41	0.0	-12.76	310.85	5.18	-7.58
CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)COC1	REAL250004720571	0	39	0.0	-12.04	295.95	1.51	-10.53
CC1=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=NO1	REAL250004720572	0	37	0.0	-17.54	300.51	3.24	-14.30
O=C1N(CC2CC3CC3C2)S(=O)(=O)CC2CCCCN12	REAL250004720573	0	42	0.0	-11.67	314.41	5.58	-6.09
CC1=CN=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004720574	0	37	0.0	-18.24	300.99	0.68	-17.56
CC(Cl)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720575	0	35	0.0	-12.37	292.76	3.88	-8.49
O=C1N(CCCC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720576	0	41	0.0	-12.83	315.75	5.45	-7.38
CC1=NOC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720577	0	37	0.0	-12.27	291.27	3.06	-9.21
CC1=NC=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004720578	0	37	0.0	-15.68	299.62	0.67	-15.01
C=CC=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720579	0	39	0.0	-12.58	312.80	4.81	-7.77
CN(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720580	0	38	0.0	-18.77	301.30	1.66	-17.11
CC1=CON=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720581	0	37	0.0	-14.47	294.57	3.06	-11.41
O=C1N(CC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004720582	0	38	0.0	-11.50	289.03	4.10	-7.40
O=C1N(CCOC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720583	0	39	0.0	-14.47	306.57	3.73	-10.74
CC[C@@H]1C[C@H]1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720584	0	41	0.0	-12.21	318.13	5.11	-7.10
CC(F)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720585	0	37	0.0	-13.10	292.09	3.66	-9.44
O=C1N(CCC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720586	0	38	0.0	-12.20	296.37	4.39	-7.81
O=C1N2CCCCC2CS(=O)(=O)N1C(F)CO	REAL250004720587	0	32	0.0	-16.93	253.23	-0.65	-17.58
C=C(C)CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720588	0	41	0.0	-12.14	320.40	4.82	-7.32
CC1=CON=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720589	0	37	0.0	-14.47	294.57	3.06	-11.41
O=C1N2CCCCC2CS(=O)(=O)N1CCOC(F)F	REAL250004720590	0	35	0.0	-13.69	284.66	2.63	-11.06
CC1CC(CN2C(=O)N3CCCCC3CS2(=O)=O)C1	REAL250004720591	0	41	0.0	-12.64	309.12	5.02	-7.62
CN1C=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004720592	0	38	0.0	-17.46	306.09	2.79	-14.67
CCC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720593	0	43	0.0	-11.89	322.03	4.76	-7.13
O=C1N(CC2CC23CC3)S(=O)(=O)CC2CCCCN12	REAL250004720594	0	39	0.0	-12.32	308.90	5.08	-7.24
O=C1N(CC#CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720595	0	37	0.0	-15.01	304.18	5.08	-9.93
CC1(CCN2C(=O)N3CCCCC3CS2(=O)=O)CC1	REAL250004720596	0	41	0.0	-12.12	312.75	4.72	-7.40
C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720597	0	37	0.0	-17.56	310.38	1.10	-16.46
O=C1N(CC2CC(F)C2)S(=O)(=O)CC2CCCCN12	REAL250004720598	0	38	0.0	-13.22	292.02	4.60	-8.62
C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720599	0	37	0.0	-17.56	310.38	1.10	-16.46
O=C1N(CC2C=CCC2)S(=O)(=O)CC2CCCCN12	REAL250004720600	0	39	0.0	-12.32	295.13	4.37	-7.95
C=CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720601	0	38	0.0	-12.19	299.04	4.16	-8.03
COCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720602	0	38	0.0	-13.72	298.41	1.89	-11.83
O=C1N(CC2CC2(F)F)S(=O)(=O)CC2CCCCN12	REAL250004720603	0	35	0.0	-12.81	289.44	3.76	-9.05
O=C1N2CCCCC2CS(=O)(=O)N1CC1C=CCCC1	REAL250004720604	0	42	0.0	-11.54	311.34	4.98	-6.56
O=C1N(CC2=NOCC2)S(=O)(=O)CC2CCCCN12	REAL250004720605	0	36	0.0	-16.95	289.37	1.87	-15.08
CCC=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720606	0	38	0.0	-12.24	300.31	4.22	-8.02
O=C1N(CC2CC3(CC3)C2)S(=O)(=O)CC2CCCCN12	REAL250004720607	0	42	0.0	-11.59	320.48	5.61	-5.98
O=C1N(CC#CCO)S(=O)(=O)CC2CCCCN12	REAL250004720608	0	34	0.0	-17.90	283.64	0.16	-17.74
C=C(CO)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720609	0	36	0.0	-12.41	280.75	0.20	-12.21
N#CC1(CCN2C(=O)N3CCCCC3CS2(=O)=O)CC1	REAL250004720610	0	39	0.0	-16.76	312.41	4.72	-12.04
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720611	0	35	0.0	-12.66	275.37	3.66	-9.00
C=CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)CCC1	REAL250004720612	0	42	0.0	-10.27	309.08	5.33	-4.94
O=C1N(CC2=CC=NC=N2)S(=O)(=O)CC2CCCCN12	REAL250004720613	0	36	0.0	-15.91	293.37	3.08	-12.83
O=C1N2CCCCC2CS(=O)(=O)N1CCN1C=CC=N1	REAL250004720614	0	38	0.0	-18.09	303.54	3.34	-14.75
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720615	0	35	0.0	-12.66	275.37	3.66	-9.00
C=C1CC(CN2C(=O)N3CCCCC3CS2(=O)=O)C1	REAL250004720616	0	39	0.0	-12.25	300.46	4.89	-7.36
CC(C)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720617	0	35	0.0	-16.94	295.18	-0.91	-17.85
CCC(C)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720618	0	38	0.0	-16.75	315.81	0.05	-16.70
CCCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720619	0	38	0.0	-17.98	317.69	-0.18	-18.16
CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720620	0	32	0.0	-16.87	274.48	-1.73	-18.60
CC(C)CNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720621	0	38	0.0	-17.75	315.07	-0.20	-17.95
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)NC1CC1	REAL250004720622	0	33	0.0	-16.87	284.60	-0.86	-17.73
CCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720623	0	35	0.0	-16.82	295.98	-0.98	-17.80
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004720624	0	36	0.0	-18.85	298.82	0.66	-18.19
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720625	0	35	0.0	-10.50	295.85	3.36	-7.14
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004720626	0	32	0.0	-12.15	273.82	2.88	-9.27
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720627	0	33	0.0	-12.13	295.29	3.08	-9.05
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004720628	0	32	0.0	-10.37	280.80	2.76	-7.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1=CC=CC=C1	REAL250004720629	0	36	0.0	-12.88	303.14	2.31	-10.57
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004720630	0	32	0.0	-11.36	280.83	2.75	-8.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004720631	0	32	0.0	-10.37	280.80	2.76	-7.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004720632	0	32	0.0	-12.15	273.82	2.88	-9.27
CC1=CC=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720633	0	38	0.0	-11.87	310.30	4.14	-7.73
CC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720634	0	34	0.0	-11.80	283.48	1.57	-10.23
CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720635	0	35	0.0	-11.90	287.09	3.68	-8.22
N#CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720636	0	33	0.0	-14.84	283.13	3.12	-11.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004720637	0	28	0.0	-13.26	249.42	0.26	-13.00
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004720638	0	31	0.0	-14.06	271.37	0.83	-13.23
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720639	0	31	0.0	-13.65	271.37	0.87	-12.78
CCN(CC)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720640	0	38	0.0	-16.79	312.61	1.27	-15.52
CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720641	0	35	0.0	-11.90	287.09	3.68	-8.22
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720642	0	30	0.0	-14.05	266.00	-1.69	-15.74
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CS1	REAL250004720643	0	31	0.0	-12.48	281.00	0.40	-12.08
CC1=CC(C)=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720644	0	38	0.0	-10.47	317.23	4.01	-6.46
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720645	0	35	0.0	-10.52	295.83	3.35	-7.17
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720646	0	35	0.0	-10.52	295.83	3.35	-7.17
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004720648	0	34	0.0	-16.50	290.46	0.35	-16.15
CC(C)(C)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720649	0	38	0.0	-11.19	301.61	1.63	-9.56
CN(C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004720650	0	36	0.0	-17.56	298.96	0.80	-16.76
CC1=C(C)OC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720651	0	34	0.0	-15.16	293.02	-1.16	-16.32
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720652	0	31	0.0	-17.74	280.47	-1.21	-18.95
CS(=O)(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720653	0	34	0.0	-22.31	299.65	-2.02	-24.33
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720654	0	33	0.0	-13.90	287.46	-1.08	-14.98
CC1=CC(C)=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720655	0	38	0.0	-10.47	317.23	4.01	-6.46
CCC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720656	0	38	0.0	-10.25	317.36	4.13	-6.12
CS(=O)(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720657	0	34	0.0	-22.31	299.65	-2.02	-24.33
CC(C)C1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720658	0	37	0.0	-14.09	314.14	-0.33	-14.42
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004720659	0	34	0.0	-14.52	297.65	-0.23	-14.75
CCC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004720660	0	33	0.0	-14.44	287.51	-1.02	-15.46
CC(C)N1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720661	0	38	0.0	-14.75	317.49	1.78	-12.97
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720662	0	31	0.0	-14.58	271.86	-1.76	-16.34
CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)COC1	REAL250004720663	0	33	0.0	-10.35	263.77	0.04	-10.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC(C2CC2)=NO1	REAL250004720664	0	34	0.0	-14.27	297.41	-0.18	-14.45
CC1=CC=CC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720665	0	38	0.0	-9.51	292.96	3.87	-5.64
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004720666	0	34	0.0	-15.70	297.95	-2.71	-18.41
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004720667	0	28	0.0	-14.27	249.44	-0.00	-14.27
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOC1	REAL250004720668	0	33	0.0	-10.37	265.54	-0.33	-10.70
COCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720669	0	38	0.0	-11.57	312.81	1.05	-10.52
CCC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720670	0	34	0.0	-14.15	293.34	-0.97	-15.12
CSCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720671	0	32	0.0	-11.80	280.89	1.67	-10.13
CCOCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720672	0	35	0.0	-11.77	291.69	0.47	-11.30
CN1C=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720673	0	32	0.0	-14.21	268.32	1.77	-12.44
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004720674	0	38	0.0	-11.48	317.56	4.23	-7.25
CN1C=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720675	0	32	0.0	-14.63	268.30	1.04	-13.59
CC1=CSC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720676	0	31	0.0	-12.12	280.99	0.42	-11.70
CC(C)(C#N)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720677	0	38	0.0	-12.96	312.18	2.51	-10.45
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1OCCCO1	REAL250004720678	0	37	0.0	-12.61	301.89	0.22	-12.39
CCC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720679	0	37	0.0	-12.02	304.56	2.29	-9.73
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCOC1	REAL250004720680	0	36	0.0	-10.94	283.20	0.46	-10.48
CCC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720681	0	33	0.0	-16.82	288.17	-3.61	-20.43
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NN1C	REAL250004720682	0	35	0.0	-15.36	296.81	0.86	-14.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1(CO)COC1	REAL250004720683	0	34	0.0	-12.93	276.88	-2.76	-15.69
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004720685	0	38	0.0	-11.48	317.56	4.23	-7.25
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCCO	REAL250004720686	0	38	0.0	-11.81	312.05	-0.58	-12.39
COCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720687	0	35	0.0	-10.76	291.33	0.28	-10.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCCC1	REAL250004720688	0	41	0.0	-9.64	321.84	3.81	-5.83
CSCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720689	0	32	0.0	-11.80	280.89	1.67	-10.13
CC(C)(C)OCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720690	0	41	0.0	-11.62	325.99	1.60	-10.02
CN(C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004720691	0	36	0.0	-17.56	298.96	0.80	-16.76
COCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720692	0	36	0.0	-13.17	300.88	-0.20	-13.37
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004720693	0	35	0.0	-9.46	274.15	2.23	-7.23
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004720694	0	28	0.0	-11.92	259.19	-0.17	-12.09
CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720695	0	40	0.0	-9.69	322.15	3.55	-6.14
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004720696	0	36	0.0	-18.85	298.82	0.66	-18.19
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)NCC1CC1	REAL250004720697	0	36	0.0	-17.93	306.26	-0.16	-18.09
CC1=CC(F)=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720698	0	35	0.0	-12.18	295.53	3.56	-8.62
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004720699	0	32	0.0	-10.37	280.80	2.76	-7.61
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N1C	REAL250004720700	0	34	0.0	-18.70	283.50	1.53	-17.17
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004720701	0	35	0.0	-9.46	274.15	2.23	-7.23
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004720702	0	30	0.0	-14.43	275.64	-0.51	-14.94
CC1=NOC(C)=C1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720703	0	37	0.0	-12.55	313.05	2.22	-10.33
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004720704	0	35	0.0	-11.43	302.46	3.51	-7.92
N#CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720705	0	33	0.0	-13.32	295.25	3.06	-10.26
CC(C)(C)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720706	0	38	0.0	-11.19	301.61	1.63	-9.56
CC(C)C1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=CO1	REAL250004720707	0	37	0.0	-12.72	303.24	-0.34	-13.06
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004720708	0	36	0.0	-12.63	307.29	0.02	-12.61
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004720709	0	31	0.0	-12.13	281.15	0.62	-11.51
CC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720710	0	33	0.0	-14.82	286.10	0.57	-14.25
COCC#CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720711	0	31	0.0	-13.70	275.69	0.21	-13.49
COC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC=N1	REAL250004720712	0	35	0.0	-12.96	301.64	-0.61	-13.57
CC1=NC=CN1CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720713	0	38	0.0	-16.41	317.77	2.81	-13.60
CC1=NC=CN1CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720714	0	38	0.0	-16.41	317.77	2.81	-13.60
CCSCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720715	0	32	0.0	-9.90	280.86	1.76	-8.14
COC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720716	0	36	0.0	-12.57	303.92	1.98	-10.59
CC1=CC=C(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720717	0	38	0.0	-10.45	317.37	4.13	-6.32
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004720718	0	35	0.0	-14.30	303.47	-0.16	-14.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004720719	0	36	0.0	-10.55	282.84	0.43	-10.12
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1OCCO1	REAL250004720720	0	34	0.0	-12.25	283.55	-0.67	-12.92
CCN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720721	0	35	0.0	-18.78	292.79	0.36	-18.42
CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004720722	0	41	0.0	-9.24	306.72	3.18	-6.06
CC(C)(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720723	0	35	0.0	-10.30	284.55	-1.55	-11.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004720724	0	38	0.0	-9.43	291.72	2.81	-6.62
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCCC1	REAL250004720725	0	41	0.0	-9.36	302.67	3.22	-6.14
CC1CCCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720726	0	41	0.0	-9.20	306.43	3.17	-6.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC1CC1	REAL250004720727	0	36	0.0	-11.40	300.46	1.33	-10.07
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1C	REAL250004720728	0	38	0.0	-10.78	312.84	3.88	-6.90
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004720729	0	35	0.0	-12.03	301.36	3.48	-8.55
CC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720730	0	34	0.0	-12.78	290.91	1.53	-11.25
COC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720731	0	36	0.0	-11.58	303.96	1.99	-9.59
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCO1	REAL250004720732	0	36	0.0	-11.18	292.45	0.76	-10.42
CCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720733	0	37	0.0	-9.72	300.65	2.77	-6.95
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCC1	REAL250004720734	0	38	0.0	-9.58	300.37	3.04	-6.54
CC(C)(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720735	0	40	0.0	-9.44	312.78	2.89	-6.55
N#CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720736	0	33	0.0	-14.84	283.13	3.12	-11.72
COC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720737	0	38	0.0	-10.65	299.45	0.50	-10.15
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004720738	0	32	0.0	-15.82	280.26	0.83	-14.99
CCC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720739	0	38	0.0	-11.56	306.61	4.26	-7.30
CC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720740	0	37	0.0	-9.37	291.23	2.09	-7.28
CC1=CC(F)=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720741	0	35	0.0	-12.18	295.53	3.56	-8.62
CCC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720742	0	38	0.0	-10.14	317.30	4.12	-6.02
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1CCCCC1	REAL250004720743	1	40	0.0	-9.57	311.73	0.63	-8.94
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004720744	0	35	0.0	-9.46	274.15	2.23	-7.23
CC1=CC=C(F)C=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720745	0	35	0.0	-12.99	295.29	3.54	-9.45
CC(C)(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720747	0	40	0.0	-9.44	312.78	2.89	-6.55
CC(C#N)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720748	0	33	0.0	-15.98	288.30	0.21	-15.77
CC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720749	0	34	0.0	-11.80	283.48	1.57	-10.23
C=CCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720750	0	38	0.0	-9.96	313.47	3.33	-6.63
CC(C)CC(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720751	0	40	0.0	-9.14	307.27	2.86	-6.28
CC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CCO1	REAL250004720752	0	39	0.0	-10.61	304.36	1.23	-9.38
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004720753	0	31	0.0	-11.95	275.83	0.94	-11.01
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CN=C1	REAL250004720754	0	31	0.0	-12.29	269.41	0.90	-11.39
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004720755	0	33	0.0	-11.74	271.17	-0.09	-11.83
COCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720756	0	36	0.0	-13.17	300.88	-0.20	-13.37
CCCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720757	0	43	0.0	-9.68	343.65	4.33	-5.35
COCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720758	0	35	0.0	-10.76	291.33	0.28	-10.48
CC(C)(C#N)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720759	0	35	0.0	-14.43	290.68	1.71	-12.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCF	REAL250004720760	0	31	0.0	-10.59	264.25	1.35	-9.24
CC(C)SCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720761	0	35	0.0	-9.95	298.97	2.41	-7.54
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCF	REAL250004720762	0	34	0.0	-11.56	285.72	2.12	-9.44
CN1C=C(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004720763	0	35	0.0	-13.81	298.74	1.23	-12.58
CCOC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720764	0	39	0.0	-10.37	317.23	1.71	-8.66
CN1N=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720765	0	30	0.0	-16.33	266.18	-1.53	-17.86
CCN1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720766	0	34	0.0	-13.91	285.89	1.79	-12.12
CCN1N=NC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720767	0	37	0.0	-13.91	301.78	0.51	-13.40
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2CCC1O2	REAL250004720768	0	37	0.0	-10.85	282.75	0.83	-10.02
CCN1N=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720769	0	37	0.0	-13.79	310.43	0.36	-13.43
CC1=CC=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720770	0	38	0.0	-11.87	310.30	4.14	-7.73
CC1=NON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720771	0	30	0.0	-15.05	259.92	-0.80	-15.85
COC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720772	0	34	0.0	-13.60	296.75	-1.58	-15.18
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCOC1	REAL250004720773	0	36	0.0	-11.01	291.33	0.48	-10.53
CCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720774	0	35	0.0	-16.82	295.98	-0.98	-17.80
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720775	0	34	0.0	-13.16	291.02	1.48	-11.68
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004720776	0	39	0.0	-9.57	311.78	3.68	-5.89
C=CCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720777	0	35	0.0	-9.91	291.97	2.55	-7.36
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC12CCC(CC1)C2	REAL250004720778	0	39	0.0	-9.10	294.78	3.40	-5.70
NC1=NC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720779	0	33	0.0	-13.30	277.72	-0.01	-13.31
N#CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720780	0	33	0.0	-13.32	295.25	3.06	-10.26
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004720781	0	32	0.0	-11.52	275.07	1.91	-9.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCOCC1	REAL250004720782	0	39	0.0	-10.98	307.90	1.23	-9.75
COC1(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CCC1	REAL250004720783	0	39	0.0	-10.16	310.76	1.27	-8.89
C=CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720784	0	33	0.0	-11.74	280.15	1.10	-10.64
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NC=N1	REAL250004720785	0	33	0.0	-13.16	285.88	1.28	-11.88
CN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720786	0	32	0.0	-15.21	277.28	0.40	-14.81
CCC1=NC(C)=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720787	0	37	0.0	-13.35	307.39	-0.46	-13.81
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004720788	0	32	0.0	-11.52	275.07	1.91	-9.61
COC1=CN=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720789	0	35	0.0	-12.61	298.79	0.17	-12.44
CCN1C=C(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004720790	0	38	0.0	-13.55	320.28	2.10	-11.45
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004720791	0	31	0.0	-11.07	275.61	0.97	-10.10
COC1=CC=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720792	0	35	0.0	-11.97	292.63	1.32	-10.65
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)SC=N1	REAL250004720793	0	31	0.0	-10.90	273.36	0.39	-10.51
CC1=NC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720794	0	34	0.0	-13.06	283.20	1.77	-11.29
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720795	0	30	0.0	-14.05	266.00	-1.69	-15.74
CN1N=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720796	0	31	0.0	-15.26	262.79	-1.00	-16.26
CN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720797	0	32	0.0	-18.82	270.97	-0.66	-19.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004720798	0	28	0.0	-14.27	249.44	-0.00	-14.27
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720799	0	31	0.0	-13.65	271.37	0.87	-12.78
CN1N=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720800	0	31	0.0	-14.11	271.32	-1.11	-15.22
CC(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720801	0	37	0.0	-9.64	296.72	2.50	-7.14
COC(=O)C1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004720802	0	35	0.0	-14.15	293.95	1.77	-12.38
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1(O)CCC1	REAL250004720803	0	36	0.0	-11.17	292.08	-0.70	-11.87
CC1=NN(C)C=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720804	0	35	0.0	-14.63	296.33	1.22	-13.41
CC1(C)CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720805	0	41	0.0	-9.14	314.41	3.65	-5.49
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720806	0	30	0.0	-16.07	266.55	-4.37	-20.44
CC1=CC=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720807	0	34	0.0	-14.20	284.13	1.68	-12.52
CC1=CN=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720808	0	34	0.0	-11.60	290.65	1.54	-10.06
COC1=NC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720809	0	35	0.0	-12.55	294.72	0.53	-12.02
CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CCC1	REAL250004720810	0	35	0.0	-9.08	275.07	2.13	-6.95
CCCN1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720811	0	37	0.0	-13.63	308.72	2.55	-11.08
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004720812	0	38	0.0	-12.11	310.54	4.16	-7.95
N#CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CCC1	REAL250004720813	0	33	0.0	-15.13	276.05	1.75	-13.38
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC(F)(F)F	REAL250004720814	0	31	0.0	-11.98	275.64	1.59	-10.39
COC(CC(C)C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720815	0	41	0.0	-10.01	321.68	2.42	-7.59
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC1CCC1	REAL250004720816	0	39	0.0	-11.30	316.97	1.88	-9.42
O=C1[C@@H]2CCCN2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004720817	0	33	0.0	-11.02	273.27	-1.68	-12.70
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CCCC1	REAL250004720818	0	33	0.0	-9.55	270.94	2.42	-7.13
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCOC1	REAL250004720819	0	39	0.0	-11.67	313.24	1.32	-10.35
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004720820	0	38	0.0	-12.11	310.54	4.16	-7.95
CC(C)(CCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004720821	0	41	0.0	-9.53	315.09	3.35	-6.18
CC(C)C1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CO1	REAL250004720822	0	37	0.0	-13.69	314.16	-0.60	-14.29
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CO1	REAL250004720823	0	31	0.0	-14.08	271.85	-1.96	-16.04
CCC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720824	0	34	0.0	-12.81	291.88	1.68	-11.13
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004720825	0	34	0.0	-12.08	290.89	1.51	-10.57
O=C1NCCC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720826	0	36	0.0	-15.72	296.03	-1.26	-16.98
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004720827	0	27	0.0	-12.26	252.17	-1.37	-13.63
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004720828	0	30	0.0	-11.98	285.47	2.33	-9.65
CN1C=NC=C1CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720829	0	38	0.0	-15.95	317.97	3.35	-12.60
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004720830	0	26	0.0	-9.35	258.01	1.33	-8.02
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)SN=N1	REAL250004720831	0	30	0.0	-11.96	267.02	-0.20	-12.16
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN2CCCC2=C1	REAL250004720832	0	36	0.0	-16.75	300.99	1.20	-15.55
CC(C)(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720833	0	35	0.0	-10.30	284.55	-1.55	-11.85
C=C(Cl)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720834	0	26	0.0	-10.95	241.87	0.71	-10.24
CCC(CC(F)F)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720835	0	37	0.0	-11.22	292.65	2.30	-8.92
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=CS1	REAL250004720836	0	28	0.0	-11.11	259.16	-0.07	-11.18
CCC(CC)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720837	0	37	0.0	-8.96	282.97	2.46	-6.50
CCC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720838	0	40	0.0	-9.42	305.61	2.60	-6.82
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC2CC2C1	REAL250004720839	0	39	0.0	-9.66	299.85	3.43	-6.23
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCCO1	REAL250004720840	0	39	0.0	-10.65	310.69	1.57	-9.08
CC1=NC(C)=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720841	0	34	0.0	-13.75	285.95	-1.22	-14.97
CN1N=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720842	0	31	0.0	-14.11	271.32	-1.11	-15.22
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004720843	0	27	0.0	-14.77	253.09	-0.94	-15.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004720844	0	29	0.0	-9.94	264.56	1.63	-8.31
CC(C)N1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720845	0	37	0.0	-12.99	303.90	2.72	-10.27
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004720846	0	26	0.0	-9.35	258.01	1.33	-8.02
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NC(C)=N1	REAL250004720847	0	36	0.0	-13.49	307.71	1.23	-12.26
N#CCC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004720848	0	33	0.0	-16.38	275.04	2.57	-13.81
CC1CCCCC1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720849	0	41	0.0	-9.12	309.59	3.25	-5.87
CC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720850	0	31	0.0	-12.71	264.37	0.66	-12.05
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCC1	REAL250004720851	0	38	0.0	-9.75	305.82	3.29	-6.46
COCC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)OC	REAL250004720852	0	36	0.0	-11.75	295.80	-0.21	-11.96
CCCC(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720853	0	43	0.0	-9.58	336.45	3.91	-5.67
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004720854	0	35	0.0	-13.70	301.52	2.36	-11.34
COC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCC1	REAL250004720855	0	39	0.0	-9.28	306.48	1.53	-7.75
CC1(C)CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720856	0	38	0.0	-9.36	302.79	2.85	-6.51
CCOC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004720857	0	39	0.0	-10.32	315.88	2.06	-8.26
C#CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720858	0	31	0.0	-13.79	273.04	1.07	-12.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC=CC1	REAL250004720859	0	33	0.0	-9.65	266.76	2.39	-7.26
CC(C)=CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720860	0	35	0.0	-9.61	288.17	2.43	-7.18
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCC1	REAL250004720861	0	35	0.0	-9.54	284.28	2.51	-7.03
CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)COC1	REAL250004720862	0	33	0.0	-10.35	263.77	0.04	-10.31
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004720863	0	31	0.0	-14.06	271.37	0.83	-13.23
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004720864	0	30	0.0	-14.43	275.64	-0.51	-14.94
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2CC2C1	REAL250004720865	0	36	0.0	-9.41	283.23	3.15	-6.26
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720866	0	31	0.0	-14.58	271.86	-1.76	-16.34
O=C1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CN1	REAL250004720867	0	33	0.0	-14.82	271.73	-2.05	-16.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004720868	0	35	0.0	-14.20	303.36	-0.39	-14.59
COC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720870	0	32	0.0	-13.60	282.38	-1.72	-15.32
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004720871	0	35	0.0	-12.03	288.24	2.42	-9.61
CC1OCCC1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720872	0	36	0.0	-9.80	286.81	0.70	-9.10
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1F	REAL250004720873	0	35	0.0	-11.16	301.14	3.39	-7.77
COC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720874	0	36	0.0	-10.61	295.70	0.72	-9.89
CC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(C)(C)C	REAL250004720875	0	40	0.0	-9.00	298.04	2.33	-6.67
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004720876	0	39	0.0	-9.34	311.62	3.59	-5.75
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CC1	REAL250004720877	0	35	0.0	-9.91	289.25	2.77	-7.14
CCC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720878	0	38	0.0	-10.25	317.36	4.13	-6.12
CC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720879	0	31	0.0	-12.71	264.37	0.66	-12.05
CC(C)C(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720880	0	38	0.0	-10.16	302.63	-0.53	-10.69
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720881	0	31	0.0	-13.70	271.86	-1.73	-15.43
O=C1OCCN1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720883	0	34	0.0	-19.48	291.00	-0.17	-19.65
CN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720884	0	32	0.0	-18.82	270.97	-0.66	-19.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004720885	0	28	0.0	-11.94	259.26	0.50	-11.44
CN1C=NC=C1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720886	0	35	0.0	-14.23	296.50	2.57	-11.66
CN1N=CC=C1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720887	0	35	0.0	-13.02	296.22	1.00	-12.02
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720888	0	30	0.0	-13.78	276.45	1.36	-12.42
CC1=CON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720889	0	31	0.0	-13.69	265.60	0.65	-13.04
CC(F)(F)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720890	0	34	0.0	-13.15	290.12	2.11	-11.04
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC12CCOC2	REAL250004720891	0	37	0.0	-10.92	301.09	1.05	-9.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004720892	0	39	0.0	-9.63	321.17	4.25	-5.38
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004720893	0	31	0.0	-11.38	281.15	0.64	-10.74
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CC1	REAL250004720894	0	33	0.0	-11.83	279.07	0.54	-11.29
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=CS1	REAL250004720895	0	27	0.0	-14.29	253.68	-1.23	-15.52
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2CCC1CC2	REAL250004720896	0	42	0.0	-9.04	309.70	3.86	-5.18
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=NS1	REAL250004720897	0	31	0.0	-12.25	280.76	1.26	-10.99
CC[C@@H]1C[C@H]1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720898	0	35	0.0	-9.70	288.96	2.69	-7.01
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004720899	0	27	0.0	-12.16	253.16	-0.67	-12.83
COC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720900	0	35	0.0	-13.55	299.17	0.18	-13.37
COC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720901	0	35	0.0	-13.23	301.62	-0.65	-13.88
N#CC1=CN=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720902	0	32	0.0	-12.85	290.09	1.30	-11.55
CC(F)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720903	0	31	0.0	-10.96	263.36	1.28	-9.68
COCC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(C)C	REAL250004720904	0	41	0.0	-10.16	314.74	1.42	-8.74
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C(C)N=N1	REAL250004720905	0	36	0.0	-15.79	301.03	1.19	-14.60
CCC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720906	0	34	0.0	-13.27	293.30	-0.97	-14.24
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CCOC1	REAL250004720907	0	37	0.0	-12.09	304.42	-0.77	-12.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004720908	0	27	0.0	-12.16	253.16	-0.67	-12.83
CCC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=NO1	REAL250004720909	0	37	0.0	-11.33	304.97	2.30	-9.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004720910	0	42	0.0	-9.35	323.07	4.12	-5.23
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004720911	0	29	0.0	-9.94	264.56	1.63	-8.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCOC1CCC1	REAL250004720912	0	39	0.0	-11.74	318.85	1.86	-9.88
C=C(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720913	0	35	0.0	-10.14	291.82	2.43	-7.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004720914	0	35	0.0	-10.85	302.32	3.52	-7.33
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCC1CC1	REAL250004720915	0	41	0.0	-9.85	332.26	4.34	-5.51
CC1=CON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720916	0	31	0.0	-13.69	265.60	0.65	-13.04
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004720917	0	33	0.0	-12.75	286.05	0.67	-12.08
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC(F)F	REAL250004720918	0	29	0.0	-12.41	258.45	-0.86	-13.27
C#CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720919	0	39	0.0	-11.21	327.91	4.06	-7.15
CC1=CN(C)N=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720920	0	35	0.0	-14.44	293.46	1.09	-13.35
CC(C)C1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720921	0	37	0.0	-14.09	314.14	-0.33	-14.42
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004720923	0	35	0.0	-13.16	301.49	2.49	-10.67
CC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720924	0	35	0.0	-9.48	282.84	2.38	-7.10
CN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720925	0	32	0.0	-15.21	277.28	0.40	-14.81
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC=CCC1	REAL250004720926	0	39	0.0	-9.50	298.71	3.21	-6.29
CCC(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720927	0	37	0.0	-9.43	293.31	2.36	-7.07
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1C	REAL250004720928	0	38	0.0	-10.78	312.84	3.88	-6.90
CC(C)C1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720929	0	37	0.0	-11.35	300.39	2.32	-9.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC12CC2	REAL250004720930	0	33	0.0	-9.91	278.65	2.72	-7.19
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC#CC1CC1	REAL250004720931	0	31	0.0	-12.27	274.05	2.72	-9.55
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCN1C=NC=N1	REAL250004720932	0	34	0.0	-18.37	293.33	2.87	-15.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)C1	REAL250004720933	0	35	0.0	-11.54	281.92	2.36	-9.18
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720934	0	34	0.0	-13.45	292.84	1.60	-11.85
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=C1	REAL250004720935	0	32	0.0	-13.77	290.31	1.27	-12.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)CC1	REAL250004720936	0	38	0.0	-10.48	296.46	2.85	-7.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004720937	0	31	0.0	-15.07	275.84	0.81	-14.26
C[C@@H]1CCC[C@H]1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720938	0	38	0.0	-9.01	294.94	3.09	-5.92
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CS1	REAL250004720939	0	31	0.0	-12.48	281.00	0.40	-12.08
CC1=NSC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720940	0	31	0.0	-12.15	281.01	1.10	-11.05
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCC1CC1	REAL250004720941	0	38	0.0	-9.77	310.77	3.56	-6.21
CC1(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004720942	0	35	0.0	-9.54	284.00	2.33	-7.21
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720943	0	31	0.0	-17.74	280.47	-1.21	-18.95
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)C1	REAL250004720944	0	32	0.0	-11.55	269.10	1.83	-9.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004720945	0	35	0.0	-18.78	293.62	2.25	-16.53
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720946	0	31	0.0	-17.74	280.47	-1.21	-18.95
N#CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=CS1	REAL250004720947	0	30	0.0	-13.48	276.64	2.06	-11.42
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720948	0	34	0.0	-13.45	292.84	1.60	-11.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004720949	0	28	0.0	-12.41	259.07	-0.31	-12.72
CC(CC(F)F)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720950	0	34	0.0	-11.47	280.57	1.85	-9.62
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(F)=C1	REAL250004720951	0	35	0.0	-12.05	296.22	3.54	-8.51
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC(F)C1	REAL250004720952	0	38	0.0	-9.89	298.04	2.92	-6.97
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCC1	REAL250004720953	0	33	0.0	-9.95	267.10	2.09	-7.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(=O)NC1	REAL250004720954	0	36	0.0	-15.26	288.85	-1.21	-16.47
CCCN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720955	0	38	0.0	-14.78	320.35	2.02	-12.76
C=C(Cl)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720956	0	32	0.0	-11.11	287.49	2.30	-8.81
C[C@@H]1[C@@H](CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1(F)F	REAL250004720957	0	32	0.0	-12.64	278.28	2.02	-10.62
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CC2CCC1C2	REAL250004720958	0	42	0.0	-9.43	320.49	3.97	-5.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004720959	0	35	0.0	-17.49	300.95	0.71	-16.78
CC1=CC=C(F)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720960	0	35	0.0	-11.86	295.26	3.55	-8.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC1(F)F	REAL250004720962	0	29	0.0	-10.89	259.18	1.41	-9.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCCC1	REAL250004720963	0	36	0.0	-9.97	283.87	2.69	-7.28
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOCC1	REAL250004720964	0	30	0.0	-16.73	259.17	-0.50	-17.23
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C1CCOCC1	REAL250004720965	0	37	0.0	-11.02	298.27	1.15	-9.87
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC=C1F	REAL250004720966	0	35	0.0	-10.48	301.13	3.38	-7.10
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004720967	0	39	0.0	-9.34	311.62	3.59	-5.75
CC1CC(C)(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720968	0	38	0.0	-8.99	291.31	2.88	-6.11
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004720969	0	36	0.0	-9.75	294.17	3.12	-6.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCCC1	REAL250004720970	0	41	0.0	-9.47	316.82	3.60	-5.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCOCC1	REAL250004720971	0	39	0.0	-10.98	307.90	1.23	-9.75
CCN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720972	0	35	0.0	-18.78	292.79	0.36	-18.42
CCN(CC)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720973	0	38	0.0	-16.79	312.61	1.27	-15.52
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCCC1	REAL250004720974	0	41	0.0	-9.64	321.84	3.81	-5.83
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCCCC1	REAL250004720975	0	39	0.0	-8.98	292.64	3.06	-5.92
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1COCCO1	REAL250004720976	0	37	0.0	-11.65	301.57	-0.32	-11.97
CC1(CCCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004720977	0	38	0.0	-9.75	305.60	3.14	-6.61
CC1(C)CC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720978	0	38	0.0	-9.58	307.69	3.14	-6.44
COC[C@@H](CN1C(=O)[C@@H]2CCCN2S1(=O)=O)OC	REAL250004720979	0	36	0.0	-12.11	298.61	-1.12	-13.23
CCC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004720980	0	34	0.0	-13.60	292.82	1.61	-11.99
CCC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720981	0	33	0.0	-16.82	288.17	-3.61	-20.43
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N(C)N=C1	REAL250004720982	0	35	0.0	-11.69	284.79	0.92	-10.77
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004720983	0	36	0.0	-12.09	301.40	3.23	-8.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004720984	0	35	0.0	-13.70	301.52	2.36	-11.34
CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720985	0	38	0.0	-9.20	293.77	3.20	-6.00
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004720986	0	31	0.0	-12.50	275.71	0.85	-11.65
CC(CCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(F)F	REAL250004720987	0	34	0.0	-11.76	286.02	1.93	-9.83
COCCOCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720988	0	39	0.0	-14.03	325.31	-0.27	-14.30
CC1CCOC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720989	0	39	0.0	-10.78	307.05	1.15	-9.63
CC(C)CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720990	0	41	0.0	-11.25	327.81	2.62	-8.63
CCCC(CCC)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720991	0	43	0.0	-8.75	325.45	3.99	-4.76
CCC(C)CC(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720992	0	43	0.0	-8.86	326.39	3.83	-5.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004720993	0	30	0.0	-13.08	264.23	0.67	-12.41
CC1=CN=C(F)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720994	0	34	0.0	-14.76	290.22	1.65	-13.11
CC1=CC(F)=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720995	0	34	0.0	-15.71	290.83	1.65	-14.06
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C(C)O1	REAL250004720996	0	34	0.0	-13.86	285.93	-1.24	-15.10
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004720997	0	28	0.0	-11.92	259.19	-0.17	-12.09
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1C=CC=N1	REAL250004720998	0	32	0.0	-13.40	276.95	0.67	-12.73
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCOC1	REAL250004720999	0	39	0.0	-10.60	307.74	1.23	-9.37
CC1CCC(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004721000	0	39	0.0	-11.08	313.71	1.53	-9.55
CN1C=C(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=N1	REAL250004721001	0	34	0.0	-17.08	292.86	-0.07	-17.15
CC1(C)CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004721002	0	36	0.0	-17.76	300.99	0.88	-16.88
C=C1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004721003	0	33	0.0	-10.02	275.60	2.25	-7.77
CC1=NC=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004721004	0	33	0.0	-13.32	277.70	-0.43	-13.75
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC=CCCC1	REAL250004721005	0	42	0.0	-9.87	311.62	3.67	-6.20
CC(=O)N(C)S(=O)(=O)C1=CC=C(Cl)C([N+](=O)[O-])=C1	REAL250004721006	0	27	0.0	-12.50	255.27	3.55	-8.95
CC1=CSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004721007	0	29	0.0	-14.16	279.61	2.60	-11.56
CNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721008	0	33	0.0	-15.81	285.34	0.71	-15.10
CNC(=O)C1=CC=C2C(=O)N(CCOC)S(=O)(=O)C2=C1	REAL250004721009	0	34	0.0	-17.70	301.36	-0.48	-18.18
CCNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721010	0	36	0.0	-15.04	306.82	1.55	-13.49
CC(C)N1C(=O)C2=CC=C(C(=O)N(C)C)C=C2S1(=O)=O	REAL250004721011	0	36	0.0	-12.69	300.92	2.27	-10.42
CC(C)N1C(=O)C2=CC=C(C(N)=O)C=C2S1(=O)=O	REAL250004721012	0	30	0.0	-15.94	263.41	-0.80	-16.74
COCCN1C(=O)C2=CC=C(C(N)=O)C=C2S1(=O)=O	REAL250004721013	0	31	0.0	-17.88	278.98	-1.62	-19.50
CC(C)N1C(=O)C2=CC=C(C(=O)N(C)C)C=C2S1(=O)=O	REAL250004721014	0	36	0.0	-12.69	300.92	2.27	-10.42
CNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721015	0	33	0.0	-15.81	285.34	0.71	-15.10
CNC(=O)C1=CC=C2C(=O)N(CCOC)S(=O)(=O)C2=C1	REAL250004721016	0	34	0.0	-17.70	301.36	-0.48	-18.18
CCNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721017	0	36	0.0	-15.04	306.82	1.55	-13.49
CC(C)N1C(=O)C2=CC=C(C(=O)NO)C=C2S1(=O)=O	REAL250004721018	0	31	0.0	-20.08	275.97	-0.52	-20.60
CONC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721019	0	34	0.0	-18.14	298.34	1.70	-16.44
CNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721020	0	33	0.0	-15.81	285.34	0.71	-15.10
CNC(=O)C1=CC=C2C(=O)N(CCOC)S(=O)(=O)C2=C1	REAL250004721021	0	34	0.0	-17.70	301.36	-0.48	-18.18
CCCC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721022	0	35	0.0	-14.72	309.46	4.83	-9.89
CC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721023	0	29	0.0	-15.38	267.67	3.28	-12.10
CCC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721024	0	32	0.0	-14.94	287.96	4.06	-10.88
O=C(OCCN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004721025	0	33	0.0	-15.28	298.45	4.85	-10.43
CC(C)C(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721026	0	35	0.0	-14.53	304.87	4.80	-9.73
COCC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721027	0	33	0.0	-17.20	300.68	3.02	-14.18
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCCO	REAL250004721028	0	30	0.0	-19.35	280.77	-0.13	-19.48
CCCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721029	0	35	0.0	-16.28	312.39	4.62	-11.66
C=C(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721030	0	33	0.0	-16.38	301.34	4.33	-12.05
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCCCO	REAL250004721031	0	33	0.0	-18.04	302.31	0.50	-17.54
CC(=O)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721032	0	31	0.0	-19.83	293.02	3.77	-16.06
COCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721033	0	33	0.0	-18.09	303.02	2.25	-15.84
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721034	0	26	0.0	-16.90	247.53	2.13	-14.77
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721035	0	29	0.0	-16.67	269.39	3.04	-13.63
CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721036	0	32	0.0	-16.70	289.64	3.75	-12.95
NC(=O)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721037	0	30	0.0	-21.30	286.12	-0.07	-21.37
N#CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721038	0	27	0.0	-18.06	268.75	2.83	-15.23
CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721039	0	32	0.0	-16.46	290.89	3.84	-12.62
CC(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721040	0	35	0.0	-16.30	310.99	4.50	-11.80
CCCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721041	0	35	0.0	-16.28	312.39	4.62	-11.66
C=CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721042	0	30	0.0	-16.51	282.29	3.63	-12.88
C#CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721043	0	28	0.0	-17.29	275.18	3.59	-13.70
CC=CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721044	0	33	0.0	-16.38	304.00	4.49	-11.89
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721045	0	29	0.0	-16.67	269.39	3.04	-13.63
C=CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721046	0	30	0.0	-16.51	282.29	3.63	-12.88
CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721047	0	32	0.0	-16.70	289.64	3.75	-12.95
COCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721048	0	33	0.0	-18.09	303.02	2.25	-15.84
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCCO	REAL250004721049	0	30	0.0	-19.35	280.77	-0.13	-19.48
CC(C#N)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721050	0	30	0.0	-17.06	288.96	3.45	-13.61
CCCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721051	0	35	0.0	-16.28	312.39	4.62	-11.66
CC(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721052	0	35	0.0	-16.30	310.99	4.50	-11.80
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721053	0	26	0.0	-16.90	247.53	2.13	-14.77
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721054	0	29	0.0	-16.67	269.39	3.04	-13.63
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721055	0	26	0.0	-16.90	247.53	2.13	-14.77
CCC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721056	0	35	0.0	-16.62	310.40	4.53	-12.09
C=CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721057	0	33	0.0	-16.48	303.70	4.40	-12.08
CC#CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721058	0	31	0.0	-17.63	297.00	4.54	-13.09
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCCCO	REAL250004721059	0	33	0.0	-18.04	302.31	0.50	-17.54
C=C(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721060	0	33	0.0	-16.38	301.34	4.33	-12.05
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC1CC1	REAL250004721061	0	33	0.0	-16.40	301.06	4.62	-11.78
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC1CC1	REAL250004721062	0	33	0.0	-16.40	301.06	4.62	-11.78
C=CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721063	0	30	0.0	-16.51	282.29	3.63	-12.88
CC(C#N)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721064	0	30	0.0	-17.06	288.96	3.45	-13.61
COCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721065	0	33	0.0	-18.09	303.02	2.25	-15.84
C=CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721066	0	33	0.0	-16.48	303.70	4.40	-12.08
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCCF	REAL250004721067	0	29	0.0	-18.15	275.98	3.19	-14.96
C#CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721068	0	31	0.0	-17.76	296.67	4.37	-13.39
CC(O)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721069	0	33	0.0	-17.77	301.89	0.67	-17.10
C=CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721070	0	33	0.0	-16.48	303.70	4.40	-12.08
CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721071	0	32	0.0	-16.46	290.89	3.84	-12.62
C=C(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721072	0	33	0.0	-16.38	301.34	4.33	-12.05
CCC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721073	0	35	0.0	-16.62	310.40	4.53	-12.09
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC1CC1	REAL250004721074	0	33	0.0	-16.40	301.06	4.62	-11.78
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC1CC1	REAL250004721075	0	33	0.0	-16.40	301.06	4.62	-11.78
O=C(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)OCCO	REAL250004721076	0	33	0.0	-15.87	301.81	0.36	-15.51
COC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721077	0	29	0.0	-13.42	268.57	2.61	-10.81
CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721078	0	32	0.0	-13.21	290.43	3.53	-9.68
CC(C)OC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721079	0	35	0.0	-13.20	310.68	4.23	-8.97
N#CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721080	0	30	0.0	-15.86	289.79	3.32	-12.54
CCCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721081	0	35	0.0	-12.95	311.93	4.32	-8.63
C=CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721082	0	33	0.0	-13.06	303.34	4.12	-8.94
C#CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721083	0	31	0.0	-14.13	296.22	4.07	-10.06
CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721084	0	32	0.0	-13.21	290.43	3.53	-9.68
C=CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721085	0	33	0.0	-13.06	303.34	4.12	-8.94
CC(C)OC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721086	0	35	0.0	-13.20	310.68	4.23	-8.97
O=C(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)OCCO	REAL250004721087	0	33	0.0	-15.87	301.81	0.36	-15.51
COC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721088	0	29	0.0	-13.42	268.57	2.61	-10.81
CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721089	0	32	0.0	-13.21	290.43	3.53	-9.68
COC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721090	0	29	0.0	-13.42	268.57	2.61	-10.81
C=CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721091	0	33	0.0	-13.06	303.34	4.12	-8.94
CCCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721092	0	35	0.0	-12.95	311.93	4.32	-8.63
COC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721093	0	32	0.0	-11.55	283.66	3.07	-8.48
CCOC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721094	0	35	0.0	-11.13	305.52	4.00	-7.13
CCOC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721095	0	35	0.0	-11.13	305.52	4.00	-7.13
COC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721096	0	32	0.0	-11.55	283.66	3.07	-8.48
CCOC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721097	0	35	0.0	-11.13	305.52	4.00	-7.13
COC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721098	0	32	0.0	-11.55	283.66	3.07	-8.48
COCCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721099	0	33	0.0	-13.52	299.76	1.84	-11.68
COCCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721100	0	33	0.0	-13.52	299.76	1.84	-11.68
COCCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721101	0	33	0.0	-13.52	299.76	1.84	-11.68
COC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004721102	0	30	0.0	-11.99	272.91	3.21	-8.78
CCOC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004721103	0	33	0.0	-11.49	294.77	4.13	-7.36
CCOC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004721104	0	33	0.0	-11.49	294.77	4.13	-7.36
COC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004721105	0	30	0.0	-11.99	272.91	3.21	-8.78
CCOC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004721106	0	33	0.0	-11.49	294.77	4.13	-7.36
COC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004721107	0	30	0.0	-11.99	272.91	3.21	-8.78
CCN1C(=O)C2=CC=C(C(=O)OCCO)C=C2S1(=O)=O	REAL250004721108	0	33	0.0	-13.65	301.28	0.24	-13.41
CCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721109	0	29	0.0	-11.85	268.04	2.49	-9.36
CCOC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004721110	0	32	0.0	-11.38	289.90	3.42	-7.96
CCN1C(=O)C2=CC=C(C(=O)OC(C)C)C=C2S1(=O)=O	REAL250004721111	0	35	0.0	-11.39	310.14	4.13	-7.26
CCN1C(=O)C2=CC=C(C(=O)OCC#N)C=C2S1(=O)=O	REAL250004721112	0	30	0.0	-14.61	289.26	3.20	-11.41
CCCOC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004721113	0	35	0.0	-11.19	311.40	4.21	-6.98
C=CCOC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004721114	0	33	0.0	-11.15	302.80	4.00	-7.15
C#CCOC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004721115	0	31	0.0	-11.91	295.68	3.96	-7.95
CCOC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004721116	0	32	0.0	-11.38	289.90	3.42	-7.96
C=CCOC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004721117	0	33	0.0	-11.15	302.80	4.00	-7.15
CCN1C(=O)C2=CC=C(C(=O)OC(C)C)C=C2S1(=O)=O	REAL250004721118	0	35	0.0	-11.39	310.14	4.13	-7.26
CCN1C(=O)C2=CC=C(C(=O)OCCO)C=C2S1(=O)=O	REAL250004721119	0	33	0.0	-13.65	301.28	0.24	-13.41
CCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721120	0	29	0.0	-11.85	268.04	2.49	-9.36
CCOC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004721121	0	32	0.0	-11.38	289.90	3.42	-7.96
CCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721122	0	29	0.0	-11.85	268.04	2.49	-9.36
C=CCOC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004721123	0	33	0.0	-11.15	302.80	4.00	-7.15
CCCOC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004721124	0	35	0.0	-11.19	311.40	4.21	-6.98
O=C(CO)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721125	0	30	0.0	-18.72	278.42	0.73	-17.99
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CN=C1	REAL250004721126	0	32	0.0	-13.30	289.35	3.85	-9.45
COC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721127	0	29	0.0	-13.42	268.57	2.61	-10.81
CCCCC(CC)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721128	0	41	0.0	-10.49	320.82	5.82	-4.67
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCN1C=CN=C1	REAL250004721130	0	33	0.0	-17.77	296.49	5.20	-12.57
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1CCOCC1	REAL250004721131	0	36	0.0	-12.60	301.45	0.34	-12.26
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CN=C1	REAL250004721132	0	30	0.0	-14.64	274.99	4.45	-10.19
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004721133	0	34	0.0	-12.45	291.03	2.94	-9.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CS1	REAL250004721134	0	27	0.0	-12.26	263.25	3.97	-8.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004721135	0	30	0.0	-13.54	274.09	5.03	-8.51
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NC1CC1	REAL250004721136	0	31	0.0	-19.80	283.28	1.34	-18.46
CC(C)C(C)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721137	0	32	0.0	-10.98	265.63	3.96	-7.02
CCN1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721138	1	38	0.0	-10.80	302.74	2.21	-8.59
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCOCC1CC1	REAL250004721139	0	37	0.0	-13.46	321.81	4.22	-9.24
CC(C)COCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721140	0	39	0.0	-13.12	331.74	4.14	-8.98
CCOC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721141	0	35	0.0	-17.20	311.93	4.34	-12.86
COC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004721142	0	30	0.0	-11.99	272.91	3.21	-8.78
COC(=O)C1=CC=C2C(=O)N(CC(C)C)S(=O)(=O)C2=C1	REAL250004721143	0	35	0.0	-11.27	303.86	3.77	-7.50
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCCC1	REAL250004721144	0	30	0.0	-11.48	253.23	3.70	-7.78
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCCCCCC1	REAL250004721145	0	39	0.0	-10.89	294.21	5.16	-5.73
CCC(CC)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721146	0	32	0.0	-10.77	267.90	4.39	-6.38
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCCCCC1	REAL250004721147	0	36	0.0	-10.86	283.91	4.80	-6.06
CC(=O)NCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721148	0	30	0.0	-19.60	273.90	0.20	-19.40
COCCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721149	0	33	0.0	-13.52	299.76	1.84	-11.68
COC(=O)C1=CC=C2C(=O)N(CCCO)S(=O)(=O)C2=C1	REAL250004721150	0	33	0.0	-14.45	300.95	-0.10	-14.55
COC(=O)C1=CC=C2C(=O)N(CC(C)O)S(=O)(=O)C2=C1	REAL250004721151	0	33	0.0	-13.25	298.48	0.31	-12.94
CC1=CC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721152	0	33	0.0	-13.72	286.37	5.76	-7.96
C#CCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721153	0	28	0.0	-13.42	273.82	3.01	-10.41
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721154	0	30	0.0	-20.46	269.45	1.54	-18.92
CC(C)CCC(C)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721155	0	38	0.0	-10.83	308.87	5.49	-5.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004721156	0	37	0.0	-11.34	310.31	5.85	-5.49
CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721157	0	32	0.0	-11.40	277.60	4.17	-7.23
CC(C1=CC=CC=C1)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721158	0	33	0.0	-12.94	283.70	5.59	-7.35
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=C1	REAL250004721159	0	30	0.0	-12.15	273.02	4.86	-7.29
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCCCC1	REAL250004721160	0	33	0.0	-11.25	270.38	4.32	-6.93
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CC=C1	REAL250004721161	0	33	0.0	-12.02	294.52	5.63	-6.39
CC(C1=CC=CS1)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721162	0	30	0.0	-12.24	273.30	4.43	-7.81
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CS1	REAL250004721163	0	30	0.0	-11.99	284.76	4.72	-7.27
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CO1	REAL250004721164	0	30	0.0	-13.32	275.27	3.74	-9.58
COC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721165	0	32	0.0	-11.55	283.66	3.07	-8.48
CCC(C)N1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721166	0	35	0.0	-11.22	303.14	4.05	-7.17
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004721167	0	31	0.0	-13.92	267.87	2.89	-11.03
CCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721168	0	35	0.0	-11.43	299.10	4.95	-6.48
CN(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721170	1	31	0.0	-11.46	268.44	0.68	-10.78
CCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721171	0	29	0.0	-11.85	268.04	2.49	-9.36
CCN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004721172	0	23	0.0	-9.80	234.37	2.46	-7.34
CCNC(=O)C(C)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721173	0	33	0.0	-19.65	287.11	1.87	-17.78
CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721174	0	27	0.0	-20.39	251.68	-0.38	-20.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004721175	0	30	0.0	-11.94	279.44	4.93	-7.01
CC1CCCCC1N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721176	0	36	0.0	-10.82	289.39	5.20	-5.62
CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=C1	REAL250004721177	0	33	0.0	-12.27	294.44	5.54	-6.73
CC(C1CC1)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721178	0	30	0.0	-11.30	255.89	3.79	-7.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCCC1	REAL250004721179	0	39	0.0	-11.40	320.32	5.99	-5.41
COC(=O)C1=CC=C2C(=O)N(C)S(=O)(=O)C2=C1	REAL250004721180	0	26	0.0	-12.10	245.66	1.59	-10.51
CN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004721181	0	20	0.0	-10.19	212.44	1.55	-8.64
CCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721182	0	29	0.0	-11.85	268.04	2.49	-9.36
CCN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004721183	0	23	0.0	-9.80	234.37	2.46	-7.34
CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004721184	0	33	0.0	-12.26	294.44	5.53	-6.73
CCN1CCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004721185	1	38	0.0	-11.51	304.30	2.58	-8.93
CC(C)OC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721186	0	35	0.0	-13.20	310.68	4.23	-8.97
CC(=O)NCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721187	0	33	0.0	-17.14	295.42	0.95	-16.19
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CC=N1	REAL250004721188	0	32	0.0	-14.38	288.70	3.85	-10.53
COC(=O)C1=CC=C2C(=O)N(CC3CC3)S(=O)(=O)C2=C1	REAL250004721189	0	33	0.0	-11.60	299.70	4.05	-7.55
CN1CCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004721190	1	35	0.0	-11.71	286.33	1.78	-9.93
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CO1	REAL250004721191	0	27	0.0	-13.94	253.78	2.99	-10.95
CC1=CSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004721192	0	29	0.0	-14.16	279.61	2.60	-11.56
COCCOCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721193	0	37	0.0	-15.50	323.76	1.91	-13.59
COC1=CC=C(N2C(=O)C3=CC=CC=C3S2(=O)=O)C=C1	REAL250004721194	0	31	0.0	-13.69	273.40	3.66	-10.03
CCOCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721196	0	33	0.0	-13.38	290.14	2.64	-10.74
CCCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721197	0	32	0.0	-11.45	289.53	3.24	-8.21
CCCCOCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721198	0	39	0.0	-13.18	333.14	4.22	-8.96
CC1CCCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1C	REAL250004721199	0	39	0.0	-10.98	284.98	5.62	-5.36
CC(C)OCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721201	0	36	0.0	-13.27	310.41	3.39	-9.88
CC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721202	0	33	0.0	-19.92	293.80	1.28	-18.64
CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721203	0	33	0.0	-19.78	294.67	1.23	-18.55
CC(C1=CC=CN=C1)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721204	0	32	0.0	-14.82	278.91	3.90	-10.92
CCCCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721205	0	35	0.0	-11.48	311.03	4.02	-7.46
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004721206	0	29	0.0	-14.41	267.98	3.05	-11.36
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004721207	0	29	0.0	-13.17	267.91	3.10	-10.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CN=C1	REAL250004721208	0	29	0.0	-13.81	267.86	3.08	-10.73
COCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721209	0	30	0.0	-13.41	268.28	1.68	-11.73
CC(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721210	0	32	0.0	-11.29	273.68	3.89	-7.40
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004721211	0	36	0.0	-11.10	290.93	5.01	-6.09
COC(=O)C1=CC=C2C(=O)N(C)S(=O)(=O)C2=C1	REAL250004721212	0	26	0.0	-12.10	245.66	1.59	-10.51
CN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004721213	0	20	0.0	-10.19	212.44	1.55	-8.64
C=CCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721214	0	30	0.0	-11.65	280.85	3.05	-8.60
N#CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004721215	0	31	0.0	-14.31	293.89	5.25	-9.06
CCCC(C)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721216	0	32	0.0	-11.07	269.81	4.18	-6.89
C[N@H+](CC(=O)[N-]S(C)(=O)=O)C1CCSC1	REAL250004723800	1	31	0.0	-40.12	263.17	1.08	-39.04
C[N@@H+](CC(=O)[N-]S(C)(=O)=O)C1CCSC1	REAL250004723800	1	31	0.0	-41.13	261.79	1.08	-40.05
CC[N@H+](C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723807	1	36	0.0	-36.31	294.91	2.99	-33.32
CC[N@@H+](C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723807	1	36	0.0	-37.77	288.65	2.80	-34.97
CS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1	REAL250004723808	1	40	0.0	-37.58	321.08	4.02	-33.56
CS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CC1=CC=CC=C1	REAL250004723808	1	40	0.0	-37.60	321.07	4.02	-33.58
CC1=C(C(=O)[N-]S(C)(=O)=O)C=CC2=C[NH+]=CN21	REAL250004723818	0	28	0.0	-60.51	254.77	2.61	-57.90
CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1CC1=CC=CC=C1	REAL250004723928	1	37	0.0	-36.24	300.63	2.97	-33.27
CS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1CC1=CC=CC=C1	REAL250004723928	1	37	0.0	-39.89	304.97	3.45	-36.44
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=[NH+]C=C1	REAL250004723939	1	31	0.0	-70.80	279.84	0.77	-70.03
CC(C)C(C(=O)[N-]S(C)(=O)=O)[NH+]1CCCCC1	REAL250004723981	0	39	0.0	-34.49	288.81	2.97	-31.52
CC[NH+](CC)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004724002	1	39	0.0	-36.36	304.35	3.12	-33.24
CCCCCC[N@H+](C)CC(=O)[N-]S(C)(=O)=O	REAL250004724101	0	38	0.0	-38.71	306.18	2.61	-36.10
CCCCCC[N@@H+](C)CC(=O)[N-]S(C)(=O)=O	REAL250004724101	1	38	0.0	-38.72	306.17	2.61	-36.11
CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL250004724159	0	37	0.0	-72.30	306.78	3.54	-68.76
CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL250004724170	0	40	0.0	-72.92	324.10	4.27	-68.65
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004724188	1	28	0.0	-79.50	262.63	0.30	-79.20
CS(=O)(=O)[N-]C(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL250004724279	0	40	0.0	-59.60	324.52	4.10	-55.50
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724280	0	33	0.0	-66.16	282.90	2.47	-63.69
CCC[N@H+](CC)CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724292	0	42	0.0	-72.19	339.96	4.57	-67.62
CCC[N@@H+](CC)CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724292	1	42	0.0	-72.20	340.53	4.59	-67.61
CC[N@H+](CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1)C(C)C	REAL250004724293	0	42	0.0	-69.05	327.83	3.91	-65.14
CC[N@@H+](CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1)C(C)C	REAL250004724293	1	42	0.0	-69.73	322.20	3.65	-66.08
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004724446	1	28	0.0	-68.52	263.36	0.36	-68.16
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL250004724537	0	40	0.0	-64.08	324.41	4.31	-59.77
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)[N-]S(C)(=O)=O	REAL250004725175	0	40	0.0	-55.11	327.17	3.92	-51.19
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)[N-]S(C)(=O)=O	REAL250004725175	1	40	0.0	-52.56	324.14	3.86	-48.70
C[NH+]1CCC(OCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004725211	0	34	0.0	-66.73	282.41	0.88	-65.85
CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL250004725218	0	37	0.0	-67.08	309.03	2.56	-64.52
C[NH+](C)CCC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725928	0	36	0.0	-70.33	305.34	3.30	-67.03
C[NH+](C)CCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725931	0	37	0.0	-74.67	312.65	2.25	-72.42
CS(=O)(=O)[N-]C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL250004726013	0	37	0.0	-48.82	305.63	3.28	-45.54
CS(=O)(=O)[N-]C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL250004726013	1	37	0.0	-47.95	308.19	3.37	-44.58
C[NH+](C)C1CC2(C1)CCC(C(=O)[N-]S(C)(=O)=O)CC2	REAL250004726031	0	43	0.0	-68.73	331.87	3.53	-65.20
CC(C)C[N@@H+]1CCCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004726082	0	39	0.0	-50.98	304.85	2.59	-48.39
CC(C)C[N@H+]1CCCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004726082	1	39	0.0	-50.98	304.85	2.59	-48.39
CC1CC2CCC(C(=O)[N-]S(C)(=O)=O)C[N@@H+]2C1	REAL250004726084	0	37	0.0	-37.71	285.52	2.40	-35.31
CC1CC2CCC(C(=O)[N-]S(C)(=O)=O)C[N@H+]2C1	REAL250004726084	1	37	0.0	-37.71	285.52	2.40	-35.31
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726396	0	34	0.0	-42.00	302.38	2.86	-39.14
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726396	1	34	0.0	-42.00	302.38	2.86	-39.14
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)[NH+](CC)CC	REAL250004728943	0	41	0.0	-36.32	321.64	2.11	-34.21
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)[NH+](C)C	REAL250004729026	0	38	0.0	-41.47	299.63	1.36	-40.11
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729265	1	31	0.0	-44.77	284.18	2.10	-42.67
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729375	0	39	0.0	-40.23	314.40	1.90	-38.33
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729375	1	39	0.0	-40.25	314.41	1.89	-38.36
CCCCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004730858	1	40	0.0	-41.63	326.25	3.55	-38.08
CCCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004730858	1	40	0.0	-40.54	327.64	3.56	-36.98
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004730871	0	37	0.0	-61.83	319.23	5.07	-56.76
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004730912	1	34	0.0	-65.74	299.66	4.92	-60.82
CCCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004730949	0	44	0.0	-35.46	332.74	3.62	-31.84
CCCCS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CCC	REAL250004731020	0	45	0.0	-38.55	348.20	4.32	-34.23
CCCCS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CCC	REAL250004731020	1	45	0.0	-38.54	348.21	4.32	-34.22
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CCCC	REAL250004731035	0	47	0.0	-39.17	370.64	5.07	-34.10
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CCCC	REAL250004731035	1	47	0.0	-39.13	370.64	5.07	-34.06
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004731056	0	43	0.0	-55.87	341.70	4.40	-51.47
CCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004731076	0	41	0.0	-38.84	313.40	2.98	-35.86
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004731129	0	42	0.0	-67.32	347.31	4.93	-62.39
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004731155	0	34	0.0	-57.88	299.40	4.92	-52.96
CCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004731516	1	34	0.0	-44.13	296.67	3.70	-40.43
CCCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004731650	0	43	0.0	-57.68	325.98	3.51	-54.17
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004731753	0	42	0.0	-39.66	325.92	3.42	-36.24
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004731753	1	42	0.0	-38.41	324.99	3.37	-35.04
CCCCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004731772	0	43	0.0	-67.60	346.87	3.35	-64.25
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004732057	0	39	0.0	-40.95	306.24	3.13	-37.82
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004732057	1	39	0.0	-53.12	312.46	2.95	-50.17
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004732321	0	39	0.0	-55.76	316.51	3.08	-52.68
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004732326	0	45	0.0	-51.85	340.20	3.99	-47.86
CCCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004732353	0	39	0.0	-64.64	333.81	3.29	-61.35
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004732354	0	42	0.0	-40.64	323.88	3.77	-36.87
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004732354	1	42	0.0	-40.64	323.88	3.77	-36.87
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CCC)C1	REAL250004732357	0	45	0.0	-40.59	345.39	4.51	-36.08
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CCC)C1	REAL250004732357	1	45	0.0	-40.59	345.39	4.51	-36.08
C[N@H+](CC(=O)[N-]S(=O)(=O)C(F)F)C1CCSC1	REAL250004733546	1	31	0.0	-38.55	276.38	1.49	-37.06
C[N@@H+](CC(=O)[N-]S(=O)(=O)C(F)F)C1CCSC1	REAL250004733546	1	31	0.0	-39.65	274.99	1.48	-38.17
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC2=C[NH+]=CN21	REAL250004733560	0	28	0.0	-54.93	267.97	3.02	-51.91
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=C[NH+]=CN2C=C1	REAL250004733597	1	25	0.0	-59.30	248.40	2.86	-56.44
CC(C)C(C(=O)[N-]S(=O)(=O)C(F)F)[NH+]1CCCCC1	REAL250004733634	0	39	0.0	-32.49	302.02	3.37	-29.12
O=C([N-]S(=O)(=O)C(F)F)C1CC[NH+](C2CC2)CC1	REAL250004733734	0	34	0.0	-50.64	290.44	2.33	-48.31
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733810	0	33	0.0	-61.13	296.06	2.87	-58.26
O=C([N-]S(=O)(=O)C(F)F)C1=CN2C=[NH+]C=C2C=C1	REAL250004733837	0	25	0.0	-52.33	248.14	2.86	-49.47
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734202	1	25	0.0	-40.46	244.37	1.60	-38.86
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734456	1	33	0.0	-35.22	273.87	1.29	-33.93
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734456	1	33	0.0	-36.28	274.67	1.35	-34.93
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734480	0	34	0.0	-61.43	295.61	1.28	-60.15
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734792	0	30	0.0	-48.57	261.20	0.88	-47.69
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734792	1	30	0.0	-48.93	261.19	0.89	-48.04
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735089	0	30	0.0	-50.60	265.36	1.03	-49.57
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004735095	0	36	0.0	-47.90	288.96	1.92	-45.98
CC(C)C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735123	0	39	0.0	-38.14	308.84	3.08	-35.06
CC(C)C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735123	1	39	0.0	-38.14	308.84	3.08	-35.06
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735124	0	33	0.0	-46.35	278.85	1.54	-44.81
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735124	1	33	0.0	-46.35	278.85	1.54	-44.81
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735127	0	36	0.0	-37.29	294.14	2.45	-34.84
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735127	1	36	0.0	-37.29	294.14	2.45	-34.84
CC1CC2CCC(C(=O)[N-]S(=O)(=O)C(F)F)C[N@@H+]2C1	REAL250004735128	0	37	0.0	-35.92	298.91	2.78	-33.14
CC1CC2CCC(C(=O)[N-]S(=O)(=O)C(F)F)C[N@H+]2C1	REAL250004735128	1	37	0.0	-35.92	298.91	2.78	-33.14
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)[NH+](CC)CC	REAL250004735539	0	42	0.0	-38.98	323.09	3.59	-35.39
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)[NH+](C)C	REAL250004735622	0	39	0.0	-40.45	305.90	3.44	-37.01
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735869	1	32	0.0	-46.10	289.19	3.88	-42.22
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735982	0	40	0.0	-41.10	313.66	3.51	-37.59
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735982	1	40	0.0	-40.99	313.56	3.49	-37.50
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004736146	0	37	0.0	-55.41	306.02	3.17	-52.24
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004736146	1	37	0.0	-55.40	306.01	3.17	-52.23
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004736282	0	37	0.0	-58.12	310.16	3.31	-54.81
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004736295	0	40	0.0	-52.69	323.67	3.83	-48.86
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004736295	1	40	0.0	-52.69	323.67	3.83	-48.86
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004737589	0	42	0.0	-43.08	320.19	3.90	-39.18
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737726	1	35	0.0	-46.39	304.69	4.67	-41.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004737863	0	40	0.0	-43.44	315.29	4.17	-39.27
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004737863	1	40	0.0	-55.46	321.51	3.96	-51.50
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004737930	0	40	0.0	-57.74	325.52	4.10	-53.64
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CS1)[NH+](C)C	REAL250004738315	0	36	0.0	-41.88	296.58	2.15	-39.73
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738517	1	29	0.0	-45.32	281.13	2.91	-42.41
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004738714	0	34	0.0	-54.54	297.96	2.19	-52.35
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004738714	1	34	0.0	-54.48	297.96	2.19	-52.29
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004738807	0	34	0.0	-57.26	302.16	2.32	-54.94
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739246	1	32	0.0	-41.93	296.65	3.98	-37.95
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740222	1	32	0.0	-48.29	295.73	3.98	-44.31
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)[NH+](C)C	REAL250004742062	0	39	0.0	-40.38	310.45	1.17	-39.21
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742278	1	32	0.0	-46.36	293.75	1.62	-44.74
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)C=N1	REAL250004742506	0	37	0.0	-54.85	310.57	0.90	-53.95
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)C=N1	REAL250004742506	1	37	0.0	-54.83	310.57	0.90	-53.93
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)C=N1	REAL250004742623	0	37	0.0	-56.88	314.59	1.03	-55.85
CN(C(=O)C1CC1)S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004742716	0	35	0.0	-10.60	290.62	3.21	-7.39
CC(=O)N(C)S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004742717	0	31	0.0	-10.69	259.04	1.64	-9.05
CC(C)C(=O)N(C)S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004742718	0	37	0.0	-9.99	296.85	3.10	-6.89
CCCC(=O)N(C)S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004742719	0	37	0.0	-10.06	301.02	3.29	-6.77
CCC(=O)N(C)S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004742720	0	34	0.0	-10.36	279.52	2.52	-7.84
CN(C(=O)C1=CC=CN=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742721	0	31	0.0	-13.80	275.13	4.46	-9.34
CN(C(=O)C1=CC=CO1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742722	0	29	0.0	-13.31	265.70	4.82	-8.49
CN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742723	0	29	0.0	-8.66	253.36	4.09	-4.57
CN(C(=O)C1=CC=CC=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742724	0	32	0.0	-13.79	281.34	6.27	-7.52
CC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742725	0	34	0.0	-8.13	280.47	4.76	-3.37
CN(C(=O)C1CCCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742726	0	38	0.0	-7.73	300.36	5.89	-1.84
CCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742727	0	37	0.0	-8.25	306.74	5.73	-2.52
CN(C(=O)C1=CSC=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742728	0	29	0.0	-14.09	271.01	5.30	-8.79
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)C=CO1	REAL250004742729	0	32	0.0	-13.65	281.01	5.12	-8.53
CN(C(=O)CC1C=CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742730	0	36	0.0	-8.90	297.66	5.93	-2.97
CN(C(=O)C1=COC=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742731	0	29	0.0	-13.88	263.38	4.36	-9.52
CN(C(=O)C1CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742732	0	32	0.0	-8.51	265.37	4.73	-3.78
CN(C(=O)C1CCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742733	0	35	0.0	-14.27	289.43	6.09	-8.18
CN(C(=O)C1=CC=CS1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742734	0	29	0.0	-12.61	271.04	5.28	-7.33
CN(C(=O)CC(C)(C)C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742735	0	37	0.0	-7.65	295.44	5.29	-2.36
CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742736	0	32	0.0	-10.85	276.82	3.77	-7.08
CC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742737	0	32	0.0	-12.06	279.29	5.45	-6.61
CC(C)CCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742738	0	37	0.0	-8.24	302.81	5.46	-2.78
CN(C(=O)C1=CN(C)N=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742739	0	32	0.0	-15.10	283.62	4.09	-11.01
CN(C(=O)C1CC=CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742740	0	36	0.0	-13.21	298.18	6.65	-6.56
CN(C(=O)C1=CC=CN1C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742741	0	33	0.0	-12.34	291.71	4.68	-7.66
CSC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742742	0	32	0.0	-16.13	288.42	5.30	-10.83
COCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742743	0	35	0.0	-10.21	297.42	3.24	-6.97
CC1=CNC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742744	0	33	0.0	-10.95	280.48	3.75	-7.20
CN(C(=O)CC1CCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742745	0	38	0.0	-8.21	305.49	6.02	-2.19
CC1CC1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742746	0	32	0.0	-8.56	274.74	4.77	-3.79
CCC(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742747	0	37	0.0	-13.53	299.93	5.89	-7.64
CC1=CC=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004742748	0	32	0.0	-11.94	287.24	5.66	-6.28
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)OC=C1	REAL250004742749	0	32	0.0	-13.03	283.76	5.42	-7.61
CSCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742750	0	29	0.0	-10.20	265.31	3.88	-6.32
CCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742751	0	34	0.0	-13.24	284.08	5.38	-7.86
CSCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742752	0	32	0.0	-8.31	286.98	4.64	-3.67
CC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742753	0	31	0.0	-12.89	265.83	4.73	-8.16
CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742754	0	34	0.0	-8.35	285.24	4.95	-3.40
CCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742755	0	31	0.0	-8.37	263.75	4.17	-4.20
CN(C(=O)CC1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742756	0	32	0.0	-8.38	272.38	4.97	-3.41
CC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004742757	0	36	0.0	-11.55	306.29	6.91	-4.64
CN(C(=O)C=C1CCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742758	0	36	0.0	-12.71	303.34	6.88	-5.83
COC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742759	0	32	0.0	-16.48	277.64	3.81	-12.67
CCCC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742760	0	38	0.0	-11.58	321.35	7.01	-4.57
COC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742761	0	32	0.0	-16.48	277.64	3.81	-12.67
CC(CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004742762	0	38	0.0	-7.78	309.36	6.25	-1.53
CC(C)OCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742763	0	35	0.0	-10.63	297.10	4.50	-6.13
CN(C(=O)C1=CC=NN1C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742764	0	32	0.0	-11.95	282.74	3.33	-8.62
COC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742765	0	35	0.0	-8.91	295.06	3.98	-4.93
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)N=CO1	REAL250004742766	0	31	0.0	-12.62	278.74	3.00	-9.62
CN(C(=O)C1=COC=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742767	0	28	0.0	-13.70	260.35	2.31	-11.39
COCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742768	0	35	0.0	-12.52	298.70	3.83	-8.69
C=CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742769	0	33	0.0	-10.87	289.73	4.34	-6.53
C=CCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742770	0	32	0.0	-8.15	276.56	4.73	-3.42
CN(C(=O)CCC1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742771	0	35	0.0	-8.44	295.35	5.73	-2.71
CC(C)C(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742772	0	37	0.0	-12.96	301.27	5.87	-7.09
CCCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742773	0	37	0.0	-13.37	305.57	6.14	-7.23
CN(C(=O)C1CC=CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742774	0	33	0.0	-12.72	284.65	6.02	-6.70
CN(C(=O)CC1CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742775	0	35	0.0	-8.40	290.19	5.47	-2.93
CCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742776	0	32	0.0	-13.33	283.41	5.72	-7.61
CN(C(=O)CCC1CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742777	0	38	0.0	-8.25	312.04	6.25	-2.00
CN(C(=O)C1=COCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742778	0	31	0.0	-13.82	269.00	3.82	-10.00
CC(C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004742779	0	35	0.0	-13.42	293.91	6.20	-7.22
CCOCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742780	0	35	0.0	-8.55	297.77	3.44	-5.11
C=CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742781	0	35	0.0	-8.66	298.06	5.51	-3.15
CN(C(=O)C1=CCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742782	0	33	0.0	-13.49	278.74	5.95	-7.54
CN(C(=O)C1=CN(C)C=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742783	0	33	0.0	-15.47	288.95	6.03	-9.44
CCC1(C)CC1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742784	0	38	0.0	-8.16	307.06	5.91	-2.25
CC=C(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742785	0	32	0.0	-12.76	274.51	5.25	-7.51
CN(C(=O)C1CC12CCC2)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742786	0	36	0.0	-8.35	300.71	6.03	-2.32
CCC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)CC	REAL250004742787	0	38	0.0	-11.75	318.16	6.94	-4.81
CC1CC(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004742788	0	35	0.0	-13.82	295.10	6.20	-7.62
CSC=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742789	0	30	0.0	-12.58	284.31	5.29	-7.29
CN(C(=O)[C@H]1CC1(C)C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742790	0	35	0.0	-7.97	289.17	5.35	-2.62
CN(C(=O)CC1=CC=CO1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742791	0	32	0.0	-11.17	283.00	4.52	-6.65
CN(C(=O)C1CC1(C)C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742792	0	35	0.0	-7.96	289.17	5.35	-2.61
CC1CCCC1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742793	0	38	0.0	-13.34	312.19	6.74	-6.60
C#CCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742794	0	36	0.0	-9.60	312.53	6.25	-3.35
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)OC=N1	REAL250004742795	0	31	0.0	-13.90	278.38	2.07	-11.83
C#CCOCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742796	0	34	0.0	-10.21	303.56	3.99	-6.22
CC1CCC(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004742797	0	38	0.0	-13.59	308.91	6.67	-6.92
CN(C(=O)C1=CN=CN=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742798	0	30	0.0	-13.51	271.12	4.24	-9.27
CN(C(=O)C1=CCOCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742799	0	34	0.0	-14.96	284.15	4.13	-10.83
CC#CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742800	0	36	0.0	-11.15	312.85	6.42	-4.73
CN(C(=O)C1C=CCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742801	0	36	0.0	-12.99	300.64	6.62	-6.37
CC(=O)NCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742802	0	32	0.0	-11.91	280.62	1.04	-10.87
C#CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742803	0	33	0.0	-10.50	291.03	5.47	-5.03
CN(C(=O)CC1(C)CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742804	0	35	0.0	-8.31	293.21	5.42	-2.89
CCC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742805	0	37	0.0	-8.03	298.70	5.43	-2.60
C[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742806	0	32	0.0	-8.57	274.74	4.77	-3.80
CC1=CC(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)=CO1	REAL250004742807	0	32	0.0	-13.38	285.28	5.18	-8.20
CN(C(=O)CC1=NNC=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742808	0	32	0.0	-12.34	281.33	2.74	-9.60
CN(C(=O)CC1=CC=NN1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742808	1	32	0.0	-12.34	281.33	2.74	-9.60
CC(C)C(F)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742809	0	34	0.0	-13.99	294.38	5.60	-8.39
CN(C(=O)CC1=COC=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742810	0	32	0.0	-11.00	283.04	4.35	-6.65
C[C@H]1C[C@@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742811	0	32	0.0	-13.40	280.29	5.80	-7.60
CN(C(=O)C1=CC=NC=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742812	0	30	0.0	-12.14	273.57	5.44	-6.70
CN(C(=O)C1=CN=NN1C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742813	0	31	0.0	-14.01	274.42	1.97	-12.04
CN(C(=O)CC(C)(C)C#N)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742814	0	35	0.0	-9.49	294.72	4.91	-4.58
CN(C(=O)CCC(F)F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742815	0	31	0.0	-11.15	276.40	4.44	-6.71
CC=C(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742816	0	35	0.0	-12.44	285.76	5.70	-6.74
CN(C(=O)C1CC(C)(C)C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742817	0	38	0.0	-7.96	300.13	5.73	-2.23
CN(C(=O)COC(F)F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742818	0	29	0.0	-10.77	266.56	3.16	-7.61
CN(C(=O)C1=NN(C)N=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742819	0	31	0.0	-13.28	282.02	3.18	-10.10
CC[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742820	0	35	0.0	-13.17	301.40	6.53	-6.64
CN(C(=O)C1CC1(F)F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742821	0	29	0.0	-11.07	266.35	4.24	-6.83
C#CCOC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742822	0	34	0.0	-19.42	305.28	5.31	-14.11
CCC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742823	0	35	0.0	-11.77	299.85	6.23	-5.54
CN(C(=O)[C@H]1C[C@@H]1C1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742824	0	36	0.0	-8.18	306.24	6.37	-1.81
CCC1CC1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742825	0	35	0.0	-8.50	296.13	5.53	-2.97
CN(C(=O)CCCC#N)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742826	0	32	0.0	-15.90	284.60	4.69	-11.21
CN(C(=O)CC1(C#N)CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742827	0	33	0.0	-17.21	290.29	5.02	-12.19
CN(C(=O)C1=NN(C)C=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742828	0	32	0.0	-14.72	286.73	4.82	-9.90
CCC[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742829	0	38	0.0	-8.23	316.82	6.34	-1.89
CN(C(=O)CCCC1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742830	0	38	0.0	-8.52	316.90	6.52	-2.00
CC1CC1CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742831	0	35	0.0	-8.59	294.61	5.62	-2.97
CN(C(=O)C1=CN(C)N=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742832	0	31	0.0	-14.09	282.43	3.34	-10.75
CN(C(=O)C1=CN=CN1C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742833	0	32	0.0	-13.14	282.47	4.61	-8.53
CC(C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)C1CCC1	REAL250004742834	0	38	0.0	-12.88	312.25	6.69	-6.19
CN(C(=O)C1CC12CC2)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742835	0	33	0.0	-13.74	291.43	6.60	-7.14
CN(C(=O)C1(F)CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742836	0	29	0.0	-11.70	264.80	5.09	-6.61
CN(C(=O)C1CCC(=O)C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742837	0	34	0.0	-16.31	292.33	5.19	-11.12
CN(C(=O)CCCCC#N)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742838	0	35	0.0	-13.75	306.10	5.47	-8.28
CN(C(=O)[C@]12C[C@H]1COC2)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742839	0	34	0.0	-15.39	293.26	4.13	-11.26
CN(C(=O)C1CC2CC2C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742840	0	36	0.0	-12.94	299.63	6.81	-6.13
CN(C(=O)C1CCC1(C)C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742841	0	38	0.0	-13.30	308.01	6.45	-6.85
CCCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742842	0	35	0.0	-13.23	304.90	6.50	-6.73
CC1=COC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742843	0	32	0.0	-15.78	284.36	5.16	-10.62
CC(CF)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742844	0	31	0.0	-11.83	271.97	4.85	-6.98
CN(C(=O)[C@H]1[C@@H]2COC[C@@H]21)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742845	0	34	0.0	-8.68	288.02	3.48	-5.20
CN(C(=O)[C@H]1C[C@H]2C[C@H]2C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742846	0	36	0.0	-13.02	299.29	6.71	-6.31
CN(C(=O)C1CC2(CC2)C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742847	0	36	0.0	-14.25	307.04	6.93	-7.32
CC1=NOC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742848	0	31	0.0	-9.33	273.03	3.46	-5.87
CN(C(=O)C1=CC=CN=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742849	0	30	0.0	-13.36	273.59	4.13	-9.23
COCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742850	0	33	0.0	-15.55	295.67	4.00	-11.55
CC1=CON=C1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742851	0	31	0.0	-12.61	279.42	4.88	-7.73
CN(C(=O)C1=NN(C)N=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742852	0	30	0.0	-14.10	276.84	2.72	-11.38
CC1=COC(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004742853	0	32	0.0	-12.44	287.22	5.53	-6.91
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)NC=N1	REAL250004742854	0	32	0.0	-13.15	279.40	3.86	-9.29
C=CC(C)(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742855	0	38	0.0	-7.33	304.10	5.69	-1.64
CN(C(=O)COC1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742856	0	33	0.0	-11.06	286.42	4.59	-6.47
CN(C(=O)C1=NC=CC=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742857	0	30	0.0	-17.47	274.14	4.81	-12.66
CN(C(=O)CC1=CON=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742858	0	31	0.0	-12.36	276.47	3.81	-8.55
C=CC(CC)CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742859	0	38	0.0	-8.20	313.36	5.95	-2.25
CN(C(=O)CCC1(C)CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742860	0	38	0.0	-8.25	310.85	6.06	-2.19
CN(C(=O)C1CCC1F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742861	0	32	0.0	-8.38	271.60	4.87	-3.51
CN(C(=O)[C@@H]1C[C@H]1CF)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742862	0	32	0.0	-9.53	281.39	4.91	-4.62
CN(C(=O)C1CC=CCO1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742863	0	34	0.0	-16.13	290.25	5.08	-11.05
C=C(C)CCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742864	0	38	0.0	-8.80	319.67	6.18	-2.62
CN(C(=O)[C@@H]1C[C@H]1C#N)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742865	0	30	0.0	-15.86	280.13	5.55	-10.31
CN(C(=O)[C@@H]1C[C@@H]1C#N)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742866	0	30	0.0	-25.55	276.44	5.34	-20.21
C=C(C)CCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742867	0	35	0.0	-8.07	297.91	5.38	-2.69
CC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)C(C)C	REAL250004742868	0	38	0.0	-11.55	316.66	6.72	-4.83
CN(C(=O)C1CC(F)C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742869	0	32	0.0	-10.30	271.58	4.87	-5.43
CCC(F)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742870	0	31	0.0	-13.37	276.27	5.17	-8.20
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)CCO1	REAL250004742871	0	34	0.0	-12.61	284.87	4.59	-8.02
CN(C(=O)CCC(N)=O)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742872	0	32	0.0	-12.31	279.93	0.23	-12.08
CN(C(=O)C1CC1F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742873	0	29	0.0	-9.04	260.14	4.18	-4.86
CN(C(=O)CN1N=CN=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742874	0	30	0.0	-13.76	272.57	2.50	-11.26
CC(C)=CCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742875	0	38	0.0	-8.00	315.54	6.15	-1.85
CN(C(=O)C=CC1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742876	0	33	0.0	-13.13	294.30	6.53	-6.60
CC(=CC1CC1)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742877	0	36	0.0	-13.33	300.81	6.80	-6.53
C[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742878	0	32	0.0	-8.57	274.74	4.77	-3.80
CC(C)[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742879	0	38	0.0	-8.26	314.44	6.05	-2.21
CN(C(=O)[C@@H]1CC=CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742880	0	36	0.0	-12.71	299.69	6.61	-6.10
CN(C(=O)CC1CC(=O)C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742881	0	34	0.0	-13.24	292.93	4.55	-8.69
CCSCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742882	0	32	0.0	-10.04	286.78	4.77	-5.27
CN(C(=O)CC12CC(C1)C2)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742883	0	36	0.0	-8.70	295.90	6.12	-2.58
CCC=CC=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742884	0	36	0.0	-13.11	318.57	7.17	-5.94
CN(C(=O)CC1CC=CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742885	0	36	0.0	-8.40	298.29	5.93	-2.47
CO[C@H](C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742886	0	32	0.0	-16.47	276.66	3.87	-12.60
CN(C(=O)[C@@H]1CC[C@@H]2C[C@@H]21)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742887	0	36	0.0	-8.09	287.88	5.82	-2.27
CN(C(=O)[C@@H]1CC1(F)F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742888	0	29	0.0	-11.09	266.38	4.24	-6.85
CN(C(=O)[C@H]1CC1(F)F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742889	0	29	0.0	-16.58	270.41	5.28	-11.30
C[C@@H]1C[C@@]2(C(=O)N(C)S(=O)(=O)C3=CC=C(F)C=C3)C[C@@H]12	REAL250004742890	0	36	0.0	-13.07	305.68	6.89	-6.18
CN(C(=O)C12CC(C1)OC2)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742891	0	34	0.0	-13.03	286.00	3.82	-9.21
C[C@H]1C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)[C@H]1C	REAL250004742892	0	35	0.0	-8.49	292.41	5.37	-3.12
CN(C(=O)CN1C=NC=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742893	0	31	0.0	-15.07	277.26	5.18	-9.89
C#CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742894	0	31	0.0	-12.99	282.61	4.30	-8.69
C#C[C@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742895	0	31	0.0	-16.63	282.37	6.21	-10.42
CN(C(=O)[C@H]1CC(=O)N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742896	0	30	0.0	-13.46	264.28	-0.36	-13.82
CN(C(=O)C=CC1CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742897	0	36	0.0	-13.38	310.14	7.11	-6.27
CC1=NC=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004742898	0	31	0.0	-13.27	282.49	2.29	-10.98
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCOCC2)C=C1	REAL250004742925	0	39	0.0	-15.70	313.32	4.82	-10.88
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CN=C2)C=C1	REAL250004742926	0	34	0.0	-14.65	291.30	5.03	-9.62
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CO2)C=C1	REAL250004742927	0	32	0.0	-14.71	280.71	5.43	-9.28
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2)C=C1	REAL250004742928	0	32	0.0	-8.96	268.38	4.70	-4.26
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CC=C2)C=C1	REAL250004742929	0	35	0.0	-15.04	296.17	6.82	-8.22
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)C)C=C1	REAL250004742930	0	37	0.0	-8.19	295.50	5.37	-2.82
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCCC2)C=C1	REAL250004742931	0	41	0.0	-8.12	315.38	6.50	-1.62
CCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742932	0	40	0.0	-8.30	321.77	6.34	-1.96
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CSC=C2)C=C1	REAL250004742933	0	32	0.0	-16.02	285.15	5.94	-10.08
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)C=CO1	REAL250004742934	0	35	0.0	-15.51	294.73	5.75	-9.76
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2C=CCC2)C=C1	REAL250004742935	0	39	0.0	-8.96	312.64	6.54	-2.42
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COC=C2)C=C1	REAL250004742936	0	32	0.0	-15.31	278.38	4.97	-10.34
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC2)C=C1	REAL250004742937	0	35	0.0	-8.55	280.39	5.33	-3.22
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCC2)C=C1	REAL250004742938	0	38	0.0	-14.94	303.32	6.66	-8.28
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CS2)C=C1	REAL250004742939	0	32	0.0	-14.82	285.83	5.92	-8.90
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)(C)C)C=C1	REAL250004742940	0	40	0.0	-7.73	310.47	5.90	-1.83
CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742941	0	35	0.0	-10.74	291.85	4.37	-6.37
CC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742942	0	35	0.0	-14.14	293.27	6.13	-8.01
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC(C)C)C=C1	REAL250004742943	0	40	0.0	-8.28	317.85	6.06	-2.22
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN(C)N=C2)C=C1	REAL250004742944	0	35	0.0	-14.44	299.93	3.91	-10.53
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC=CCC2)C=C1	REAL250004742945	0	39	0.0	-14.41	313.19	7.26	-7.15
CC1=CC=C(S(=O)(=O)N(C)C(=O)CSCC#N)C=C1	REAL250004742946	0	33	0.0	-15.48	301.15	5.12	-10.36
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CN2C)C=C1	REAL250004742947	0	36	0.0	-13.05	303.80	5.44	-7.61
CSC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742948	0	35	0.0	-16.36	302.81	5.84	-10.52
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2COCCO2)C=C1	REAL250004742949	0	37	0.0	-17.25	303.91	3.82	-13.43
COCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742950	0	38	0.0	-10.11	312.45	3.85	-6.26
CCOCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742951	0	41	0.0	-10.08	334.30	4.82	-5.26
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCOC(C)C)C=C1	REAL250004742952	0	41	0.0	-8.62	333.08	4.79	-3.83
CC1=CNC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742953	0	36	0.0	-19.47	300.53	5.36	-14.11
CC1=CC=C(S(=O)(=O)N(C)C(=O)COCC2CC2)C=C1	REAL250004742954	0	39	0.0	-10.71	323.55	5.96	-4.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CCCC2)C=C1	REAL250004742955	0	41	0.0	-8.23	320.50	6.63	-1.60
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2C)C=C1	REAL250004742956	0	35	0.0	-8.77	289.74	5.38	-3.39
CCC(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742957	0	40	0.0	-14.57	314.19	6.47	-8.10
CCCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742958	0	43	0.0	-8.33	343.27	7.12	-1.21
CC(=O)NCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742959	0	38	0.0	-16.11	318.07	2.33	-13.78
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CCCO2)C=C1	REAL250004742960	0	39	0.0	-10.85	313.40	5.03	-5.82
CCOC1CC1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742961	0	39	0.0	-13.41	329.48	5.64	-7.77
CC1=CC=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004742962	0	35	0.0	-13.51	302.24	6.27	-7.24
C=CCSCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742963	0	36	0.0	-10.04	314.61	5.94	-4.10
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)OC=C1	REAL250004742964	0	35	0.0	-14.46	298.77	6.02	-8.44
CC(=O)N(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742965	0	38	0.0	-17.17	314.87	4.01	-13.16
CSCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742966	0	32	0.0	-10.10	280.34	4.49	-5.61
CCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742967	0	37	0.0	-14.28	298.62	5.98	-8.30
CSCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742968	0	35	0.0	-8.54	302.01	5.25	-3.29
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C)C=C1	REAL250004742969	0	34	0.0	-14.49	280.21	5.33	-9.16
CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742970	0	37	0.0	-8.48	300.27	5.56	-2.92
CCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742971	0	34	0.0	-8.42	278.78	4.78	-3.64
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC2)C=C1	REAL250004742972	0	35	0.0	-8.50	287.38	5.58	-2.92
CC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1)C1CC1	REAL250004742973	0	39	0.0	-13.00	321.29	7.51	-5.49
CC1=CC=C(S(=O)(=O)N(C)C(=O)C=C2CCCC2)C=C1	REAL250004742974	0	39	0.0	-14.24	318.33	7.48	-6.76
COC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742975	0	35	0.0	-17.43	291.90	4.41	-13.02
CCOC(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742976	0	41	0.0	-17.12	330.06	6.01	-11.11
CCCC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742977	0	41	0.0	-13.09	336.37	7.62	-5.47
COC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742978	0	35	0.0	-17.43	291.90	4.41	-13.02
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)C2CC2)C=C1	REAL250004742979	0	41	0.0	-7.89	324.37	6.86	-1.03
CC1=CC=C(S(=O)(=O)N(C)C(=O)COC(C)C)C=C1	REAL250004742980	0	38	0.0	-10.70	312.13	5.11	-5.59
C=CCCOCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742981	0	39	0.0	-10.34	326.16	5.74	-4.60
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CNC(=O)C2)C=C1	REAL250004742982	0	36	0.0	-19.16	300.96	2.40	-16.76
COCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742983	0	41	0.0	-9.35	333.95	4.63	-4.72
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=NN2C)C=C1	REAL250004742984	0	35	0.0	-12.68	298.17	3.84	-8.84
COC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742985	0	38	0.0	-9.08	310.09	4.60	-4.48
CCCC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742986	0	43	0.0	-8.03	335.23	6.79	-1.24
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCOC2)C=C1	REAL250004742987	0	39	0.0	-13.99	314.04	4.92	-9.07
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CSC=N2)C=C1	REAL250004742988	0	31	0.0	-14.43	283.23	4.96	-9.47
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)N=CO1	REAL250004742989	0	34	0.0	-14.40	293.49	3.65	-10.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COC=N2)C=C1	REAL250004742990	0	31	0.0	-15.18	275.36	2.92	-12.26
COCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742991	0	38	0.0	-13.38	313.41	4.43	-8.95
C=CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742992	0	36	0.0	-10.81	304.76	4.95	-5.86
C=CCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742993	0	35	0.0	-8.17	291.59	5.34	-2.83
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC2CC2)C=C1	REAL250004742994	0	38	0.0	-8.28	310.41	6.34	-1.94
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C(C)C)C=C1	REAL250004742995	0	40	0.0	-13.96	315.69	6.47	-7.49
CCCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742996	0	40	0.0	-14.34	320.12	6.75	-7.59
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC(C)(C)C)C=C1	REAL250004742997	0	43	0.0	-8.12	333.30	6.45	-1.67
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC=CC2)C=C1	REAL250004742998	0	36	0.0	-15.05	298.00	6.66	-8.39
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CCOC2)C=C1	REAL250004742999	0	39	0.0	-10.16	311.49	4.07	-6.09
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CCC2)C=C1	REAL250004743000	0	38	0.0	-8.45	305.21	6.08	-2.37
CCC(C)(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743001	0	43	0.0	-7.64	324.70	6.38	-1.26
CCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743002	0	35	0.0	-14.83	298.43	6.33	-8.50
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC2CCC2)C=C1	REAL250004743003	0	41	0.0	-8.29	327.04	6.86	-1.43
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COCC2)C=C1	REAL250004743004	0	34	0.0	-15.69	283.10	4.52	-11.17
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C2CC2)C=C1	REAL250004743005	0	38	0.0	-14.15	310.79	6.80	-7.35
CCOCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743006	0	38	0.0	-8.71	312.80	4.05	-4.66
C=CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743007	0	38	0.0	-8.65	313.09	6.12	-2.53
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CCCC2)C=C1	REAL250004743008	0	36	0.0	-15.38	294.25	6.63	-8.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN(C)C=C2)C=C1	REAL250004743009	0	36	0.0	-17.09	303.40	6.65	-10.44
COCC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743010	0	41	0.0	-9.64	328.44	4.49	-5.15
CCC1(C)CC1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743011	0	41	0.0	-8.46	322.07	6.52	-1.94
CC=C(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743012	0	35	0.0	-15.19	284.73	5.91	-9.28
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC23CCC3)C=C1	REAL250004743013	0	39	0.0	-14.69	321.38	7.63	-7.06
CCC(CC)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743014	0	43	0.0	-7.96	330.10	6.58	-1.38
CCC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1)CC	REAL250004743015	0	41	0.0	-13.17	333.19	7.55	-5.62
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCSC2)C=C1	REAL250004743016	0	36	0.0	-13.78	303.90	6.33	-7.45
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(C)C2)C=C1	REAL250004743017	0	38	0.0	-14.49	309.75	6.80	-7.69
CSC=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743018	0	33	0.0	-13.89	299.34	5.88	-8.01
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CC2(C)C)C=C1	REAL250004743019	0	38	0.0	-8.29	304.16	5.96	-2.33
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2=CC=CO2)C=C1	REAL250004743020	0	35	0.0	-11.66	298.03	5.13	-6.53
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCCO2)C=C1	REAL250004743021	0	39	0.0	-17.52	313.99	5.77	-11.75
CCC(C)OCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743022	0	41	0.0	-10.57	332.89	5.92	-4.65
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2(C)C)C=C1	REAL250004743023	0	38	0.0	-8.29	304.17	5.96	-2.33
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCC2C)C=C1	REAL250004743024	0	41	0.0	-14.78	327.19	7.35	-7.43
CC1=CC=C(S(=O)(=O)N(C)C(=O)COC(C)(C)C)C=C1	REAL250004743025	0	41	0.0	-10.51	325.60	5.49	-5.02
C#CCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743026	0	39	0.0	-9.58	327.55	6.86	-2.72
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)OC=N1	REAL250004743027	0	34	0.0	-14.51	293.24	2.68	-11.83
C#CCOCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743028	0	37	0.0	-10.33	318.59	4.59	-5.74
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC(C)C2)C=C1	REAL250004743029	0	41	0.0	-14.45	325.28	7.30	-7.15
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN=CN=C2)C=C1	REAL250004743030	0	33	0.0	-14.35	286.13	4.85	-9.50
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CCOCC2)C=C1	REAL250004743031	0	37	0.0	-16.18	299.15	4.73	-11.45
CC#CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743032	0	39	0.0	-10.99	327.88	7.03	-3.96
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2C=CCCC2)C=C1	REAL250004743033	0	39	0.0	-14.37	312.50	7.23	-7.14
CC(=O)NCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743034	0	35	0.0	-12.24	295.65	1.64	-10.60
COC(C)CCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743035	0	41	0.0	-8.60	331.99	4.62	-3.98
CCC(C)C(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743036	0	43	0.0	-13.95	333.86	7.10	-6.85
C#CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743037	0	36	0.0	-10.27	306.06	6.08	-4.19
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2(C)CC2)C=C1	REAL250004743038	0	38	0.0	-8.35	308.42	6.03	-2.32
CCC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743039	0	40	0.0	-8.13	313.73	6.04	-2.09
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004743040	0	35	0.0	-8.77	289.74	5.38	-3.39
CC1=CC(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)=CO1	REAL250004743041	0	35	0.0	-17.61	299.27	5.87	-11.74
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2=NNC=C2)C=C1	REAL250004743042	0	35	0.0	-12.05	297.17	3.32	-8.73
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2=CC=NN2)C=C1	REAL250004743042	1	35	0.0	-12.05	297.17	3.32	-8.73
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2COC(C)C2)C=C1	REAL250004743043	0	39	0.0	-16.26	317.17	4.96	-11.30
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(F)C(C)C)C=C1	REAL250004743044	0	37	0.0	-15.28	307.09	6.19	-9.09
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2=COC=C2)C=C1	REAL250004743045	0	35	0.0	-10.99	298.05	4.96	-6.03
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2(F)CCCC2)C=C1	REAL250004743046	0	38	0.0	-12.37	308.17	6.67	-5.70
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004743047	0	35	0.0	-8.76	289.73	5.38	-3.38
CC(=O)CCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743048	0	39	0.0	-15.08	323.36	5.47	-9.61
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=NC=N2)C=C1	REAL250004743049	0	33	0.0	-12.96	288.12	6.05	-6.91
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC(F)C2)C=C1	REAL250004743050	0	38	0.0	-19.05	310.91	6.80	-12.25
CCCCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743051	0	43	0.0	-14.30	341.61	7.53	-6.77
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN=NN2C)C=C1	REAL250004743052	0	34	0.0	-13.46	291.33	2.63	-10.83
COC(C)(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743053	0	41	0.0	-9.37	319.32	5.12	-4.25
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NC=CS2)C=C1	REAL250004743054	0	31	0.0	-12.93	285.08	5.04	-7.89
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)(C)C#N)C=C1	REAL250004743055	0	38	0.0	-9.30	309.76	5.52	-3.78
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC(F)F)C=C1	REAL250004743056	0	34	0.0	-9.33	291.44	5.05	-4.28
CC=C(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743057	0	38	0.0	-14.65	302.62	6.56	-8.09
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2OCCO2)C=C1	REAL250004743058	0	37	0.0	-10.83	303.58	3.49	-7.34
CC1=CC=C(S(=O)(=O)N(C)C(=O)C[C@H]2CCOC2)C=C1	REAL250004743059	0	39	0.0	-9.97	311.52	4.07	-5.90
CCC(C)CCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743060	0	43	0.0	-8.15	335.71	6.71	-1.44
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(C)(C)C2)C=C1	REAL250004743061	0	41	0.0	-8.09	315.15	6.34	-1.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)COC(F)F)C=C1	REAL250004743062	0	32	0.0	-10.94	281.60	3.77	-7.17
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NN(C)N=C2)C=C1	REAL250004743063	0	34	0.0	-14.44	297.02	3.78	-10.66
CC[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743064	0	38	0.0	-14.48	317.07	7.18	-7.30
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2(F)F)C=C1	REAL250004743065	0	32	0.0	-11.22	281.36	4.85	-6.37
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCCC(C)C)C=C1	REAL250004743066	0	43	0.0	-8.31	339.34	6.85	-1.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NSC=C2)C=C1	REAL250004743067	0	31	0.0	-13.22	282.51	5.19	-8.03
C#CCOC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743068	0	37	0.0	-20.25	319.54	5.91	-14.34
CCC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743069	0	38	0.0	-13.24	314.87	6.84	-6.40
CC1=CC=C(S(=O)(=O)N(C)C(=O)CSC2CC2)C=C1	REAL250004743070	0	36	0.0	-9.67	311.59	6.21	-3.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2C[C@@H]2C2CC2)C=C1	REAL250004743071	0	39	0.0	-8.58	322.07	6.95	-1.63
CCC1CC1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743072	0	38	0.0	-8.65	311.14	6.14	-2.51
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCCC#N)C=C1	REAL250004743073	0	35	0.0	-15.18	299.62	5.30	-9.88
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2(C#N)CC2)C=C1	REAL250004743074	0	36	0.0	-16.68	305.29	5.63	-11.05
CCCC(OC)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743075	0	41	0.0	-16.16	336.38	6.04	-10.12
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NN(C)C=C2)C=C1	REAL250004743076	0	35	0.0	-16.49	301.73	5.43	-11.06
CCC[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743077	0	41	0.0	-8.55	332.66	6.92	-1.63
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN=CS2)C=C1	REAL250004743078	0	31	0.0	-16.19	280.89	4.09	-12.10
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCCC2CC2)C=C1	REAL250004743079	0	41	0.0	-8.45	331.89	7.13	-1.32
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC2C)C=C1	REAL250004743080	0	38	0.0	-8.66	309.62	6.23	-2.43
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN(C)N=N2)C=C1	REAL250004743081	0	34	0.0	-14.88	297.07	3.94	-10.94
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN=CN2C)C=C1	REAL250004743082	0	35	0.0	-14.78	299.34	5.03	-9.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2(CCF)CC2)C=C1	REAL250004743083	0	38	0.0	-14.14	320.17	6.88	-7.26
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C2CCC2)C=C1	REAL250004743084	0	41	0.0	-8.28	316.82	6.45	-1.83
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C=C1	REAL250004743085	0	34	0.0	-16.11	302.59	6.06	-10.05
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC23CC3)C=C1	REAL250004743086	0	36	0.0	-15.07	306.43	7.21	-7.86
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2(F)CC2)C=C1	REAL250004743087	0	32	0.0	-8.26	270.87	4.80	-3.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC(=O)C2)C=C1	REAL250004743088	0	37	0.0	-16.28	306.30	5.65	-10.63
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCCCC#N)C=C1	REAL250004743089	0	38	0.0	-13.55	321.13	6.08	-7.47
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@]23C[C@H]2COC3)C=C1	REAL250004743090	0	37	0.0	-16.93	308.31	4.72	-12.21
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC3CC3C2)C=C1	REAL250004743091	0	39	0.0	-14.33	314.64	7.41	-6.92
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC2(C)C)C=C1	REAL250004743092	0	41	0.0	-14.68	323.02	7.06	-7.62
CCCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743093	0	38	0.0	-14.64	319.93	7.10	-7.54
CC1=COC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743094	0	35	0.0	-17.11	299.38	5.77	-11.34
COC1CC(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004743095	0	39	0.0	-13.36	323.34	5.19	-8.17
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)CF)C=C1	REAL250004743096	0	34	0.0	-12.94	287.89	5.49	-7.45
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2COC(=O)N2)C=C1	REAL250004743097	0	34	0.0	-14.13	285.22	0.71	-13.42
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=C1	REAL250004743098	0	37	0.0	-9.16	303.03	4.09	-5.07
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=C1	REAL250004743099	0	39	0.0	-14.34	314.28	7.32	-7.02
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC3(CC3)C2)C=C1	REAL250004743100	0	39	0.0	-8.47	313.50	6.58	-1.89
CC1=NOC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743101	0	34	0.0	-17.28	291.12	5.08	-12.20
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CCC(=O)O2)C=C1	REAL250004743102	0	35	0.0	-22.78	299.97	5.71	-17.07
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CN=N2)C=C1	REAL250004743103	0	33	0.0	-14.54	288.99	4.73	-9.81
COCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743104	0	36	0.0	-16.91	310.70	4.61	-12.30
CC1=CON=C1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743105	0	34	0.0	-13.81	293.81	5.52	-8.29
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NN(C)N=N2)C=C1	REAL250004743106	0	33	0.0	-15.26	291.85	3.32	-11.94
CC1=COC(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)=C1	REAL250004743107	0	35	0.0	-14.18	303.06	6.09	-8.09
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)NC=N1	REAL250004743108	0	35	0.0	-13.74	294.41	4.47	-9.27
CCCC(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743109	0	43	0.0	-14.67	335.68	7.25	-7.42
C=CC(C)(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743110	0	41	0.0	-7.46	319.13	6.30	-1.16
CC1=CC=C(S(=O)(=O)N(C)C(=O)COC2CC2)C=C1	REAL250004743111	0	36	0.0	-11.00	301.42	5.20	-5.80
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(C)CO2)C=C1	REAL250004743112	0	39	0.0	-18.51	317.06	5.66	-12.85
C#CCSCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743113	0	34	0.0	-11.55	307.58	5.90	-5.65
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NC=CC=N2)C=C1	REAL250004743114	0	33	0.0	-18.58	288.65	5.45	-13.13
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2=CON=C2)C=C1	REAL250004743115	0	34	0.0	-11.94	291.47	4.42	-7.52
C=CC(CC)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743116	0	41	0.0	-8.26	328.82	6.60	-1.66
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=C(F)O2)C=C1	REAL250004743117	0	32	0.0	-11.29	287.13	5.56	-5.73
CNC(=O)CCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743118	0	38	0.0	-12.94	316.89	2.33	-10.61
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC2(C)CC2)C=C1	REAL250004743119	0	41	0.0	-8.31	325.87	6.67	-1.64
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC2F)C=C1	REAL250004743120	0	35	0.0	-11.31	284.42	5.50	-5.81
COC1(CC(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004743121	0	39	0.0	-9.97	316.72	4.23	-5.74
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2CF)C=C1	REAL250004743122	0	35	0.0	-16.30	301.65	6.51	-9.79
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC=CCO2)C=C1	REAL250004743123	0	37	0.0	-17.28	306.01	5.61	-11.67
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC(F)C2)C=C1	REAL250004743124	0	38	0.0	-8.77	311.83	6.17	-2.60
C=C(C)CCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743125	0	41	0.0	-8.81	334.70	6.78	-2.03
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004743126	0	33	0.0	-16.59	295.20	6.15	-10.44
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004743127	0	33	0.0	-16.19	285.34	5.01	-11.18
C=C(C)CCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743128	0	38	0.0	-8.16	313.20	6.00	-2.16
CCC(C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1)C(C)C	REAL250004743129	0	43	0.0	-8.20	318.67	6.15	-2.05
CC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1)C(C)C	REAL250004743130	0	41	0.0	-12.97	331.68	7.33	-5.64
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(F)C2)C=C1	REAL250004743131	0	35	0.0	-10.04	286.60	5.48	-4.56
CCC(F)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743132	0	34	0.0	-15.68	290.83	5.79	-9.89
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)CCO1	REAL250004743133	0	37	0.0	-14.01	299.88	5.20	-8.81
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC(N)=O)C=C1	REAL250004743134	0	35	0.0	-12.83	294.96	0.84	-11.99
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2F)C=C1	REAL250004743135	0	32	0.0	-11.69	274.56	4.76	-6.93
CC1=CC=C(S(=O)(=O)N(C)C(=O)CN2N=CN=N2)C=C1	REAL250004743136	0	33	0.0	-13.18	287.59	3.11	-10.07
CC(C)=CCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743137	0	41	0.0	-8.24	330.98	6.78	-1.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)C=CC2CC2)C=C1	REAL250004743138	0	36	0.0	-14.59	309.32	7.14	-7.45
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(F)CC2CC2)C=C1	REAL250004743139	0	38	0.0	-15.83	322.45	7.34	-8.49
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2COC(=O)N2)C=C1	REAL250004743140	0	34	0.0	-14.13	285.27	0.71	-13.42
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2COC(=O)N2)C=C1	REAL250004743141	0	34	0.0	-24.99	294.61	1.47	-23.52
CC(=CC1CC1)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743142	0	39	0.0	-14.87	315.81	7.41	-7.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCOC2CC2)C=C1	REAL250004743143	0	39	0.0	-8.89	323.20	4.83	-4.06
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004743144	0	35	0.0	-8.77	289.74	5.38	-3.39
CCC(CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1)OC	REAL250004743145	0	41	0.0	-8.65	325.87	5.26	-3.39
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2C(C)C)C=C1	REAL250004743146	0	41	0.0	-8.54	329.45	6.66	-1.88
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2CC=CCC2)C=C1	REAL250004743147	0	39	0.0	-13.65	313.48	7.23	-6.42
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC(=O)C2)C=C1	REAL250004743148	0	37	0.0	-12.62	307.92	5.16	-7.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(C)(F)C2)C=C1	REAL250004743149	0	38	0.0	-13.35	317.57	6.91	-6.44
CCSCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743150	0	35	0.0	-9.99	301.81	5.38	-4.61
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC(C)O2)C=C1	REAL250004743151	0	39	0.0	-19.18	318.13	5.84	-13.34
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC23CC(C2)C3)C=C1	REAL250004743152	0	39	0.0	-8.70	311.05	6.71	-1.99
CCC=CC=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743153	0	39	0.0	-14.59	333.60	7.78	-6.81
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC=CC2)C=C1	REAL250004743154	0	39	0.0	-8.43	313.30	6.54	-1.89
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(=O)CO2)C=C1	REAL250004743155	0	35	0.0	-20.45	299.33	4.08	-16.37
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@]23C[C@H]2[C@H](F)C3)C=C1	REAL250004743156	0	36	0.0	-17.81	307.42	6.94	-10.87
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2COC(=O)O2)C=C1	REAL250004743157	0	33	0.0	-26.61	290.09	4.96	-21.65
CO[C@H](C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743158	0	35	0.0	-17.82	291.68	4.48	-13.34
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=C1	REAL250004743159	0	39	0.0	-8.33	302.88	6.43	-1.90
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2CC2(F)F)C=C1	REAL250004743160	0	32	0.0	-11.21	281.39	4.85	-6.36
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CC2(F)F)C=C1	REAL250004743161	0	32	0.0	-16.14	286.64	5.86	-10.28
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@]23C[C@H]2[C@H](C)C3)C=C1	REAL250004743162	0	39	0.0	-14.65	320.69	7.50	-7.15
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2CCC(=O)O2)C=C1	REAL250004743163	0	35	0.0	-27.08	299.39	5.74	-21.34
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(F)C2CCC2)C=C1	REAL250004743164	0	38	0.0	-14.70	312.73	6.95	-7.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)C23CC(C2)OC3)C=C1	REAL250004743165	0	37	0.0	-14.35	301.01	4.41	-9.94
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004743166	0	38	0.0	-8.70	307.42	5.98	-2.72
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CCO[C@H]2C)C=C1	REAL250004743167	0	39	0.0	-9.89	305.33	3.86	-6.03
CC1=CC=C(S(=O)(=O)N(C)C(=O)CN2C=NC=N2)C=C1	REAL250004743168	0	34	0.0	-16.52	292.27	5.79	-10.73
C#CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743169	0	34	0.0	-12.77	297.64	4.91	-7.86
C#C[C@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743170	0	34	0.0	-18.03	297.35	6.80	-11.23
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004743171	0	33	0.0	-12.73	279.27	0.24	-12.49
CC1=CC=C(S(=O)(=O)N(C)C(=O)C=CC2CCC2)C=C1	REAL250004743172	0	39	0.0	-14.23	324.89	7.69	-6.54
CC1=NC=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004743173	0	34	0.0	-14.39	297.50	2.89	-11.50
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CO2)C=C1	REAL250004743179	0	33	0.0	-14.62	288.79	4.06	-10.56
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2)C=C1	REAL250004743180	0	33	0.0	-9.70	276.45	3.32	-6.38
COC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)C)C=C1	REAL250004743181	0	38	0.0	-8.98	303.56	3.99	-4.99
CCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743182	0	41	0.0	-9.12	329.82	4.96	-4.16
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COC=C2)C=C1	REAL250004743183	0	33	0.0	-15.22	286.46	3.59	-11.63
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC2)C=C1	REAL250004743184	0	36	0.0	-9.44	288.46	3.96	-5.48
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCC2)C=C1	REAL250004743185	0	39	0.0	-15.43	312.52	5.32	-10.11
COC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)(C)C)C=C1	REAL250004743186	0	41	0.0	-8.48	318.52	4.52	-3.96
CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743187	0	36	0.0	-11.60	299.90	3.00	-8.60
COC1=CC=C(S(=O)(=O)N(C)C(=O)C=C(C)C)C=C1	REAL250004743188	0	36	0.0	-14.12	301.20	4.69	-9.43
COC1=CC=C(S(=O)(=O)N(C)C(=O)CCC(C)C)C=C1	REAL250004743189	0	41	0.0	-9.04	325.89	4.69	-4.35
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2C)C=C1	REAL250004743190	0	36	0.0	-15.36	303.37	5.04	-10.32
CCC(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743191	0	41	0.0	-9.07	313.70	4.25	-4.82
COC1=CC=C(S(=O)(=O)N(C)C(=O)CSC)C=C1	REAL250004743192	0	33	0.0	-10.98	288.39	3.11	-7.87
CCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743193	0	38	0.0	-15.23	307.16	4.61	-10.62
COC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C)C=C1	REAL250004743194	0	35	0.0	-15.43	288.52	3.96	-11.47
CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743195	0	38	0.0	-9.16	308.32	4.18	-4.98
CCCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743196	0	35	0.0	-9.22	286.83	3.40	-5.82
COC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC2)C=C1	REAL250004743197	0	36	0.0	-9.23	295.42	4.20	-5.03
COC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)OC)C=C1	REAL250004743198	0	36	0.0	-18.53	300.73	3.05	-15.48
COC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)OC)C=C1	REAL250004743199	0	36	0.0	-18.53	300.73	3.05	-15.48
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COC=N2)C=C1	REAL250004743200	0	32	0.0	-15.13	283.44	1.54	-13.59
C=CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743201	0	37	0.0	-11.65	312.81	3.57	-8.08
C=CCCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743202	0	36	0.0	-8.97	299.64	3.96	-5.01
COC1=CC=C(S(=O)(=O)N(C)C(=O)CCC2CC2)C=C1	REAL250004743203	0	39	0.0	-9.24	318.44	4.97	-4.27
COC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C(C)C)C=C1	REAL250004743204	0	41	0.0	-14.89	324.36	5.11	-9.78
CCCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743205	0	41	0.0	-15.28	328.66	5.37	-9.91
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC=CC2)C=C1	REAL250004743206	0	37	0.0	-14.67	307.73	5.25	-9.42
COC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CCC2)C=C1	REAL250004743207	0	39	0.0	-9.26	313.28	4.70	-4.56
CCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743208	0	36	0.0	-15.28	306.49	4.96	-10.32
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COCC2)C=C1	REAL250004743209	0	35	0.0	-15.14	292.09	3.05	-12.09
COC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C2CC2)C=C1	REAL250004743210	0	39	0.0	-14.68	316.99	5.43	-9.25
C=CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743211	0	39	0.0	-9.43	321.14	4.74	-4.69
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CCCC2)C=C1	REAL250004743212	0	37	0.0	-14.85	301.83	5.18	-9.67
CC=C(C)C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743213	0	36	0.0	-14.81	297.59	4.48	-10.33
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(C)C2)C=C1	REAL250004743214	0	39	0.0	-15.06	318.19	5.43	-9.63
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CN(C(=O)C1CC=CCO1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743446	0	37	0.0	-19.26	308.25	5.74	-13.52
CN(C(=O)CC1CC(F)C1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743447	0	38	0.0	-12.22	316.85	6.29	-5.93
C=C(C)CCCC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743448	0	41	0.0	-12.15	339.01	6.84	-5.31
CN(C(=O)[C@@H]1C[C@H]1C#N)S(=O)(=O)CC1=CC=CC=C1	REAL250004743449	0	33	0.0	-17.91	297.05	6.21	-11.70
CN(C(=O)[C@@H]1C[C@@H]1C#N)S(=O)(=O)CC1=CC=CC=C1	REAL250004743450	0	33	0.0	-19.08	291.15	5.30	-13.78
C=C(C)CCC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743451	0	38	0.0	-11.07	317.48	6.05	-5.02
CCC(C(=O)N(C)S(=O)(=O)CC1=CC=CC=C1)C(C)C	REAL250004743452	0	43	0.0	-9.82	327.98	6.58	-3.24
CC(=CC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1)C(C)C	REAL250004743453	0	41	0.0	-10.95	330.72	6.63	-4.32
CN(C(=O)C1CC(F)C1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743454	0	35	0.0	-12.80	293.67	5.55	-7.25
CCC(F)C(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743455	0	34	0.0	-15.95	293.67	5.87	-10.08
CC1=C(C(=O)N(C)S(=O)(=O)CC2=CC=CC=C2)CCO1	REAL250004743456	0	37	0.0	-15.67	302.76	5.28	-10.39
CN(C(=O)CCC(N)=O)S(=O)(=O)CC1=CC=CC=C1	REAL250004743457	0	35	0.0	-15.27	299.24	0.89	-14.38
CN(C(=O)C1CC1F)S(=O)(=O)CC1=CC=CC=C1	REAL250004743458	0	32	0.0	-21.91	282.75	5.88	-16.03
CN(C(=O)CN1N=CN=N1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743459	0	33	0.0	-15.80	292.04	3.25	-12.55
CC(C)=CCCC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743460	0	41	0.0	-11.21	335.27	6.83	-4.38
CN(C(=O)C=CC1CC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743461	0	36	0.0	-16.52	311.54	7.24	-9.28
CN(C(=O)C(F)CC1CC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743462	0	38	0.0	-18.65	325.28	7.41	-11.24
CN(C(=O)C1COC(=O)N1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743463	0	34	0.0	-18.12	291.67	0.94	-17.18
CN(C(=O)[C@H]1COC(=O)N1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743464	0	34	0.0	-27.95	298.13	1.59	-26.36
CC(=CC1CC1)C(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743465	0	39	0.0	-10.84	322.38	6.60	-4.24
CN(C(=O)CCOC1CC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743466	0	39	0.0	-11.36	328.14	4.95	-6.41
C[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743467	0	35	0.0	-16.28	297.42	6.46	-9.82
CCC(CC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1)OC	REAL250004743468	0	41	0.0	-13.39	330.12	5.45	-7.94
CC(C)[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743469	0	41	0.0	-10.83	336.03	6.95	-3.88
CN(C(=O)[C@@H]1CC=CCC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743470	0	39	0.0	-16.10	317.10	7.31	-8.79
CN(C(=O)CC1CC(=O)C1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743471	0	37	0.0	-15.84	312.82	5.28	-10.56
CN(C(=O)C1CC(C)(F)C1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743472	0	38	0.0	-10.76	305.60	5.79	-4.97
CCSCC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743473	0	35	0.0	-13.13	306.13	5.42	-7.71
CC1CCC(C(=O)N(C)S(=O)(=O)CC2=CC=CC=C2)O1	REAL250004743474	0	39	0.0	-20.11	320.76	5.85	-14.26
CN(C(=O)CC12CC(C1)C2)S(=O)(=O)CC1=CC=CC=C1	REAL250004743475	0	39	0.0	-11.07	315.98	6.85	-4.22
CCC=CC=CC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743476	0	39	0.0	-16.37	335.99	7.86	-8.51
CN(C(=O)CC1CC=CC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743477	0	39	0.0	-12.07	317.38	6.60	-5.47
CN(C(=O)C1CC(=O)CO1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743478	0	35	0.0	-13.43	287.67	3.49	-9.94
CN(C(=O)[C@]12C[C@H]1[C@H](F)C2)S(=O)(=O)CC1=CC=CC=C1	REAL250004743479	0	36	0.0	-18.85	309.69	6.94	-11.91
CN(C(=O)C1COC(=O)O1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743480	0	33	0.0	-29.51	292.85	5.04	-24.47
CO[C@H](C)C(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743481	0	35	0.0	-19.46	295.90	4.58	-14.88
CN(C(=O)[C@@H]1CC[C@@H]2C[C@@H]21)S(=O)(=O)CC1=CC=CC=C1	REAL250004743482	0	39	0.0	-16.82	317.57	7.46	-9.36
CN(C(=O)[C@@H]1CC1(F)F)S(=O)(=O)CC1=CC=CC=C1	REAL250004743483	0	32	0.0	-12.34	286.57	5.16	-7.18
CN(C(=O)[C@H]1CC1(F)F)S(=O)(=O)CC1=CC=CC=C1	REAL250004743484	0	32	0.0	-12.20	285.67	5.18	-7.02
C[C@@H]1C[C@@]2(C(=O)N(C)S(=O)(=O)CC3=CC=CC=C3)C[C@@H]12	REAL250004743485	0	39	0.0	-16.50	325.77	7.65	-8.85
CN(C(=O)[C@@H]1CCC(=O)O1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743486	0	35	0.0	-19.26	289.17	5.14	-14.12
CN(C(=O)C(F)C1CCC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743487	0	38	0.0	-16.41	317.43	7.12	-9.29
CN(C(=O)C12CC(C1)OC2)S(=O)(=O)CC1=CC=CC=C1	REAL250004743488	0	37	0.0	-16.40	304.09	4.53	-11.87
C[C@H]1C(C(=O)N(C)S(=O)(=O)CC2=CC=CC=C2)[C@H]1C	REAL250004743489	0	38	0.0	-10.58	305.25	6.12	-4.46
C[C@@H]1OCC[C@@H]1C(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743490	0	39	0.0	-12.72	312.44	4.01	-8.71
CN(C(=O)CN1C=NC=N1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743491	0	34	0.0	-20.30	297.06	5.90	-14.40
C#CCOCC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743492	0	34	0.0	-16.27	301.96	4.96	-11.31
C#C[C@H]1C[C@H]1C(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743493	0	34	0.0	-19.90	299.62	6.88	-13.02
CN(C(=O)[C@H]1CC(=O)N1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743494	0	33	0.0	-16.82	280.84	0.48	-16.34
CN(C(=O)C=CC1CCC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743495	0	39	0.0	-16.85	327.53	7.79	-9.06
CC1=NC=C(C(=O)N(C)S(=O)(=O)CC2=CC=CC=C2)O1	REAL250004743496	0	34	0.0	-15.82	299.43	2.96	-12.86
CCCCCCOCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743497	0	37	0.0	-10.50	311.78	4.02	-6.48
CN(C(=O)C1=CC=C(C(N)=O)S1)S(=O)(=O)C(F)F	REAL250004743498	0	26	0.0	-15.99	258.49	-0.80	-16.79
CN(C(=O)C1=CC=C(Cl)O1)S(=O)(=O)C(F)F	REAL250004743499	0	22	0.0	-9.55	231.61	2.59	-6.96
CN(C(=O)C=CC1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004743500	0	29	0.0	-16.65	270.43	2.87	-13.78
CN(C(=O)CCC1=CSC=C1)S(=O)(=O)C(F)F	REAL250004743501	0	28	0.0	-9.53	262.42	3.21	-6.32
CN(C(=O)C1CCOCC1)S(=O)(=O)C(F)F	REAL250004743502	0	29	0.0	-18.36	248.33	1.47	-16.89
CN(C(=O)C1=CC=C(F)C(F)=C1)S(=O)(=O)C(F)F	REAL250004743503	0	25	0.0	-12.14	244.43	2.91	-9.23
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1F	REAL250004743504	0	29	0.0	-13.81	267.34	2.18	-11.63
CC1=C(C)SC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743505	0	28	0.0	-15.66	260.75	3.73	-11.93
CC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743506	0	29	0.0	-12.72	271.27	4.03	-8.69
CN(C(=O)C1=CC=CC(C#N)=C1)S(=O)(=O)C(F)F	REAL250004743507	0	26	0.0	-13.61	252.55	3.20	-10.41
CN(C(=O)CC1CCCCC1)S(=O)(=O)C(F)F	REAL250004743508	0	34	0.0	-7.93	271.40	3.76	-4.17
CN(C(=O)CC1=CC=CC=C1Cl)S(=O)(=O)C(F)F	REAL250004743509	0	28	0.0	-10.79	264.99	3.93	-6.86
CC1=CC=C(OCC(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743510	0	32	0.0	-11.67	281.55	4.12	-7.55
CN(C(=O)C1=CC(F)=CC(F)=C1)S(=O)(=O)C(F)F	REAL250004743511	0	25	0.0	-9.46	240.01	2.84	-6.62
COC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743512	0	32	0.0	-10.08	282.43	2.94	-7.14
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)S1	REAL250004743513	0	28	0.0	-8.77	262.01	3.07	-5.70
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1F	REAL250004743514	0	28	0.0	-12.07	253.82	3.40	-8.67
COC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=C1C	REAL250004743515	0	32	0.0	-12.26	281.23	2.84	-9.42
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743516	0	28	0.0	-11.38	254.00	-0.76	-12.14
CC(=O)C1=CN(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743517	0	31	0.0	-19.75	284.02	2.62	-17.13
CN(C(=O)C1CC2CCC1C2)S(=O)(=O)C(F)F	REAL250004743518	0	32	0.0	-13.21	258.92	4.11	-9.10
CN(C(=O)C1=CC=CC=C1Cl)S(=O)(=O)C(F)F	REAL250004743519	0	25	0.0	-11.44	244.37	3.01	-8.43
CN(C(=O)C1=CC=C(F)C=C1)S(=O)(=O)C(F)F	REAL250004743520	0	25	0.0	-11.93	236.87	3.50	-8.43
CN(C(=O)C1=CC=C(Cl)C=C1)S(=O)(=O)C(F)F	REAL250004743521	0	25	0.0	-15.36	246.44	3.94	-11.42
CN(C(=O)C1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004743522	0	24	0.0	-12.47	221.74	0.91	-11.56
CN(C(=O)CC1=CC=CS1)S(=O)(=O)C(F)F	REAL250004743523	0	25	0.0	-10.48	244.34	2.70	-7.78
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)SC=C1	REAL250004743524	0	25	0.0	-14.69	236.78	2.90	-11.79
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743525	0	25	0.0	-15.08	241.34	3.10	-11.98
CN(C(=O)C1=CC=CC(Cl)=C1)S(=O)(=O)C(F)F	REAL250004743526	0	25	0.0	-12.74	247.08	3.90	-8.84
CN(C(=O)C=CC1=CC=CO1)S(=O)(=O)C(F)F	REAL250004743527	0	26	0.0	-16.49	249.88	3.23	-13.26
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743528	0	29	0.0	-12.42	259.98	2.76	-9.66
CN(C(=O)C1=CC=CC=C1F)S(=O)(=O)C(F)F	REAL250004743529	0	25	0.0	-10.88	232.05	2.65	-8.23
CN(C(=O)CCC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004743530	0	31	0.0	-9.48	275.48	4.39	-5.09
CN(C(=O)C1CCCCC1)S(=O)(=O)C(F)F	REAL250004743531	0	31	0.0	-15.68	254.81	3.75	-11.93
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743532	0	34	0.0	-11.35	290.68	5.36	-5.99
CN(C(=O)C1=CSC=C1)S(=O)(=O)C(F)F	REAL250004743533	0	22	0.0	-9.50	216.87	1.73	-7.77
CN(C(=O)CCC1=CC=C(F)C=C1)S(=O)(=O)C(F)F	REAL250004743534	0	31	0.0	-10.83	281.90	4.46	-6.37
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(F)=C1	REAL250004743535	0	29	0.0	-11.11	261.45	1.96	-9.15
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CO1	REAL250004743536	0	25	0.0	-10.52	225.22	1.38	-9.14
CN(C(=O)CC1C=CCC1)S(=O)(=O)C(F)F	REAL250004743537	0	29	0.0	-8.57	246.25	3.05	-5.52
COCC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743538	0	32	0.0	-13.02	285.41	3.11	-9.91
CN(C(=O)C1=CC2=C(N1)SC=C2)S(=O)(=O)C(F)F	REAL250004743539	0	26	0.0	-8.48	247.00	2.79	-5.69
CN(C(=O)C1=CC(Cl)=CN1C)S(=O)(=O)C(F)F	REAL250004743540	0	26	0.0	-9.25	245.17	2.56	-6.69
CC(C)=CC1C(C(=O)N(C)S(=O)(=O)C(F)F)C1(C)C	REAL250004743541	0	38	0.0	-10.79	315.14	5.83	-4.96
CC1=CC=CC(CCC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743542	0	34	0.0	-9.54	294.01	4.97	-4.57
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743543	0	29	0.0	-13.47	261.58	2.80	-10.67
COC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743544	0	32	0.0	-12.13	283.59	2.88	-9.25
CN(C(=O)C1=CC=C2OCOC2=C1)S(=O)(=O)C(F)F	REAL250004743545	0	28	0.0	-18.79	255.77	2.09	-16.70
CN(C(=O)C1=CC=C(C#N)C=C1)S(=O)(=O)C(F)F	REAL250004743546	0	26	0.0	-15.17	251.31	3.82	-11.35
CC1=CC=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743547	0	28	0.0	-9.46	247.51	3.13	-6.33
CC1=CC(C)=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743548	0	31	0.0	-10.20	269.88	4.02	-6.18
CN(C(=O)CCC1CCCC1)S(=O)(=O)C(F)F	REAL250004743549	0	34	0.0	-8.47	280.69	4.02	-4.45
CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743550	0	32	0.0	-16.75	280.99	3.66	-13.09
CN(C(=O)C1=CC=CC(F)=C1)S(=O)(=O)C(F)F	REAL250004743551	0	25	0.0	-13.43	236.77	3.46	-9.97
CN(C(=O)C1=CC=CS1)S(=O)(=O)C(F)F	REAL250004743552	0	22	0.0	-10.94	220.73	2.36	-8.58
CN(C(=O)C1=CC=C(F)C=C1F)S(=O)(=O)C(F)F	REAL250004743553	0	25	0.0	-11.42	241.44	2.67	-8.75
CC1=NN(C)C(C)=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743554	0	34	0.0	-14.16	291.28	2.24	-11.92
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=NN1C	REAL250004743555	0	28	0.0	-13.62	249.92	1.60	-12.02
CC1=NN(CCC(=O)N(C)S(=O)(=O)C(F)F)C(C)=C1	REAL250004743556	0	34	0.0	-12.68	296.14	2.56	-10.12
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1	REAL250004743557	0	31	0.0	-15.49	278.92	2.68	-12.81
CCCC1=NNC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743557	1	31	0.0	-11.56	275.71	2.51	-9.05
CN(C(=O)C1=C2N=CC=CN2N=C1)S(=O)(=O)C(F)F	REAL250004743558	0	27	0.0	-18.71	251.73	1.40	-17.31
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743559	0	31	0.0	-11.54	273.41	4.88	-6.66
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=C1	REAL250004743560	0	31	0.0	-9.46	262.13	3.81	-5.65
CN(C(=O)CC1=CC=CC=C1F)S(=O)(=O)C(F)F	REAL250004743561	0	28	0.0	-11.96	256.50	3.53	-8.43
CC1=CC=CC=C1OCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743562	0	32	0.0	-11.70	280.22	4.16	-7.54
CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743563	0	28	0.0	-10.11	248.52	3.36	-6.75
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C	REAL250004743564	0	31	0.0	-10.54	265.49	3.89	-6.65
CN(C(=O)CSC1=CC=NC=C1)S(=O)(=O)C(F)F	REAL250004743565	0	28	0.0	-11.52	267.77	2.32	-9.20
CC(OC1=CC=CC=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743566	0	32	0.0	-15.96	280.65	4.40	-11.56
COC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743567	0	32	0.0	-11.64	280.74	2.79	-8.85
CN(C(=O)CCC1CCCCC1)S(=O)(=O)C(F)F	REAL250004743568	0	37	0.0	-8.39	296.27	4.56	-3.83
CN(C(=O)CCCC1=CC=CS1)S(=O)(=O)C(F)F	REAL250004743569	0	31	0.0	-9.81	284.33	4.18	-5.63
CCC1=C(C)C=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743570	0	31	0.0	-11.06	282.30	4.54	-6.52
CCC1=C(C)SC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743571	0	31	0.0	-10.59	281.37	4.43	-6.16
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743572	0	27	0.0	-16.28	253.84	1.81	-14.47
CN(C(=O)C1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004743573	0	25	0.0	-12.41	230.17	0.38	-12.03
CN(C(=O)CCN1C(=O)CCC1=O)S(=O)(=O)C(F)F	REAL250004743574	0	31	0.0	-16.33	277.94	0.95	-15.38
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743575	0	27	0.0	-19.08	264.18	2.91	-16.17
CN(C(=O)C1CCCN(C(N)=O)C1)S(=O)(=O)C(F)F	REAL250004743576	0	34	0.0	-19.24	285.60	0.16	-19.08
CN(C(=O)C1CC=CCC1)S(=O)(=O)C(F)F	REAL250004743577	0	29	0.0	-11.28	248.28	3.72	-7.56
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)O1	REAL250004743578	0	28	0.0	-10.63	247.14	2.20	-8.43
CC1=CC=CC=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743579	0	32	0.0	-13.22	284.40	5.55	-7.67
CC1=CC=CC(OCC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743580	0	32	0.0	-11.40	284.43	4.19	-7.21
CN(C(=O)COC1=CC=C(F)C=C1)S(=O)(=O)C(F)F	REAL250004743581	0	29	0.0	-11.25	266.56	3.50	-7.75
CN(C(=O)C1=CC=C(Cl)S1)S(=O)(=O)C(F)F	REAL250004743582	0	22	0.0	-9.99	237.74	2.97	-7.02
CC1=CC=CC(C=CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743583	0	32	0.0	-13.30	288.25	5.70	-7.60
CC(=O)N1CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743584	0	35	0.0	-26.22	292.69	2.69	-23.53
CC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743585	0	31	0.0	-10.27	264.25	3.86	-6.41
CN(C(=O)C1=CC=C2CCCC2=C1)S(=O)(=O)C(F)F	REAL250004743586	0	32	0.0	-15.59	276.90	5.38	-10.21
CC1=NOC(C)=C1CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743587	0	33	0.0	-13.42	292.66	3.16	-10.26
COCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743588	0	32	0.0	-12.98	285.58	3.17	-9.81
CN(C(=O)C1=CC=C(C(N)=O)C=C1)S(=O)(=O)C(F)F	REAL250004743589	0	29	0.0	-19.10	264.98	0.21	-18.89
CN(C(=O)CCC1=CC=CC=C1F)S(=O)(=O)C(F)F	REAL250004743590	0	31	0.0	-10.41	278.17	4.34	-6.07
CN(C(=O)CSCC#N)S(=O)(=O)C(F)F	REAL250004743591	0	23	0.0	-17.11	237.99	1.71	-15.40
CN(C(=O)C1=CC2=CC=CC=C2O1)S(=O)(=O)C(F)F	REAL250004743592	0	28	0.0	-14.43	261.92	4.39	-10.04
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743593	0	34	0.0	-9.35	289.24	4.82	-4.53
CN(C(=O)C1=CC=CN1C)S(=O)(=O)C(F)F	REAL250004743594	0	26	0.0	-9.63	227.34	1.92	-7.71
CN(C(=O)C1=CC2=C(CCC2)S1)S(=O)(=O)C(F)F	REAL250004743595	0	29	0.0	-15.79	266.56	4.42	-11.37
CC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743596	0	32	0.0	-17.17	288.68	5.71	-11.46
CCSCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743597	0	28	0.0	-8.80	259.60	2.64	-6.16
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743598	0	28	0.0	-10.82	257.96	3.58	-7.24
CN(C(=O)C1=CC=CC(C(N)=O)=C1)S(=O)(=O)C(F)F	REAL250004743599	0	29	0.0	-18.83	266.21	-0.41	-19.24
CN(C(=O)C1CCN(C)C(=O)C1)S(=O)(=O)C(F)F	REAL250004743600	0	32	0.0	-20.93	274.78	1.93	-19.00
CN(C(=O)C1=CN(C)C(=O)C=C1)S(=O)(=O)C(F)F	REAL250004743601	0	28	0.0	-16.01	253.43	1.31	-14.70
CN(C(=O)CCC1CCCO1)S(=O)(=O)C(F)F	REAL250004743602	0	32	0.0	-8.27	272.00	1.70	-6.57
CN(C(=O)C1COCCO1)S(=O)(=O)C(F)F	REAL250004743603	0	27	0.0	-18.65	238.64	0.26	-18.39
CN(C(=O)CN1C=C([N+](=O)[O-])C=N1)S(=O)(=O)C(F)F	REAL250004743604	0	27	0.0	-20.03	263.61	1.59	-18.44
CN(C(=O)CCC(C)(F)F)S(=O)(=O)C(F)F	REAL250004743605	0	27	0.0	-9.15	247.59	2.30	-6.85
CN(C(=O)COC1CCCCC1)S(=O)(=O)C(F)F	REAL250004743606	0	35	0.0	-10.31	287.70	3.54	-6.77
CN(C(=O)CCOCC(F)(F)F)S(=O)(=O)C(F)F	REAL250004743607	0	28	0.0	-11.08	268.50	1.03	-10.05
CCOCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743608	0	31	0.0	-10.35	268.05	1.29	-9.06
CC(C)OCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743609	0	31	0.0	-8.77	269.27	1.40	-7.37
CN(C(=O)C1=CN(C)C(=O)NC1=O)S(=O)(=O)C(F)F	REAL250004743610	0	28	0.0	-17.78	258.74	-1.21	-18.99
CC1=CNC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743611	0	26	0.0	-20.54	238.96	2.09	-18.45
CN(C(=O)C1=NOC2=C1CCCC2)S(=O)(=O)C(F)F	REAL250004743612	0	31	0.0	-10.66	270.58	4.10	-6.56
CN(C(=O)C=CC1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004743613	0	29	0.0	-16.38	269.46	2.68	-13.70
CN(C(=O)COCC1CC1)S(=O)(=O)C(F)F	REAL250004743614	0	29	0.0	-10.85	257.47	2.46	-8.39
CN(C(=O)C1=NNC(C(C)(C)C)=C1)S(=O)(=O)C(F)F	REAL250004743615	0	34	0.0	-11.51	294.82	3.06	-8.45
CN(C(=O)C1=CC(C(C)(C)C)=NN1)S(=O)(=O)C(F)F	REAL250004743615	1	34	0.0	-11.62	292.53	2.93	-8.69
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743616	0	28	0.0	-10.34	248.50	3.37	-6.97
CN(C(=O)C1=CC2=CC=CC=C2C=C1)S(=O)(=O)C(F)F	REAL250004743617	0	31	0.0	-11.96	275.88	5.06	-6.90
CN(C(=O)CC1CCCC1)S(=O)(=O)C(F)F	REAL250004743618	0	31	0.0	-8.87	256.40	3.16	-5.71
CN(C(=O)CC1=CSC=C1)S(=O)(=O)C(F)F	REAL250004743619	0	25	0.0	-9.72	241.22	2.43	-7.29
CN(C(=O)C1=CC=CC(CC#N)=C1)S(=O)(=O)C(F)F	REAL250004743620	0	29	0.0	-16.67	273.92	3.97	-12.70
CCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743621	0	33	0.0	-9.12	279.37	3.63	-5.49
CCOC(=O)NCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743622	0	32	0.0	-13.35	284.34	-0.79	-14.14
CC(=O)NCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743623	0	28	0.0	-16.08	251.51	-1.18	-17.26
CN(C(=O)CC1CCCO1)S(=O)(=O)C(F)F	REAL250004743624	0	29	0.0	-10.34	250.31	1.35	-8.99
COCCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743625	0	29	0.0	-10.80	271.64	0.95	-9.85
CN(C(=O)CCCC1CCCCC1)S(=O)(=O)C(F)F	REAL250004743626	0	40	0.0	-8.60	317.77	5.33	-3.27
CCOC1CC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743627	0	29	0.0	-9.70	259.95	1.24	-8.46
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743628	0	25	0.0	-14.91	236.86	2.80	-12.11
C=CCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743629	0	26	0.0	-10.61	248.44	2.42	-8.19
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC=C1	REAL250004743630	0	25	0.0	-11.90	232.63	2.54	-9.36
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N1C	REAL250004743631	0	29	0.0	-9.51	246.28	2.38	-7.13
CN(C(=O)C1=CC([N+](=O)[O-])=CN1C)S(=O)(=O)C(F)F	REAL250004743632	0	28	0.0	-16.19	255.84	2.76	-13.43
CN(C(=O)C1=CC=C([N+](=O)[O-])N1C)S(=O)(=O)C(F)F	REAL250004743633	0	28	0.0	-10.06	253.49	3.48	-6.58
COCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743634	0	29	0.0	-12.04	270.14	1.86	-10.18
CN(C(=O)C1=CC=C2OCCC2=C1)S(=O)(=O)C(F)F	REAL250004743635	0	30	0.0	-12.66	267.54	2.65	-10.01
CN(C(=O)C1=NNC(C2CC2)=C1)S(=O)(=O)C(F)F	REAL250004743636	0	29	0.0	-14.56	266.47	2.69	-11.87
CN(C(=O)C1=CC(C2CC2)=NN1)S(=O)(=O)C(F)F	REAL250004743636	1	29	0.0	-8.66	256.54	1.94	-6.72
CC(CC(=O)N(C)S(=O)(=O)C(F)F)CC(C)(C)C	REAL250004743637	0	39	0.0	-8.40	301.26	4.12	-4.28
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)N1C	REAL250004743638	0	32	0.0	-10.84	274.49	3.19	-7.65
CN(C(=O)CCC1=CC=CO1)S(=O)(=O)C(F)F	REAL250004743639	0	28	0.0	-9.94	256.24	2.50	-7.44
CN(C(=O)CCC1=CC=CS1)S(=O)(=O)C(F)F	REAL250004743640	0	28	0.0	-8.68	265.71	3.48	-5.20
CSC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743641	0	29	0.0	-11.95	270.63	4.46	-7.49
CN(C(=O)COCC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004743642	0	32	0.0	-12.21	285.71	3.92	-8.29
CN(C(=O)COC1CCCC1)S(=O)(=O)C(F)F	REAL250004743643	0	32	0.0	-10.55	273.62	3.00	-7.55
CCC(=O)NC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743644	0	31	0.0	-12.83	274.54	0.53	-12.30
CN(C(=O)CCN1C=CC=N1)S(=O)(=O)C(F)F	REAL250004743645	0	28	0.0	-10.70	256.48	1.56	-9.14
CN(CC(=O)N(C)S(=O)(=O)C(F)F)S(C)(=O)=O	REAL250004743646	0	29	0.0	-13.74	266.51	-2.05	-15.79
CC(=O)N(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743647	0	28	0.0	-13.86	247.87	0.45	-13.41
CN(C(=O)CCCNC(=O)C1CC1)S(=O)(=O)C(F)F	REAL250004743648	0	35	0.0	-14.30	304.30	1.21	-13.09
CC(C)SCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743649	0	28	0.0	-10.26	253.91	2.50	-7.76
CCCCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743650	0	31	0.0	-10.35	280.96	3.46	-6.89
CN(C(=O)C1=CC(F)=CC=C1F)S(=O)(=O)C(F)F	REAL250004743651	0	25	0.0	-17.68	243.49	3.62	-14.06
CC1=CC(OCC(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004743652	0	28	0.0	-14.39	259.98	0.38	-14.01
CN(C(=O)CCN1C=CC=CC1=O)S(=O)(=O)C(F)F	REAL250004743653	0	31	0.0	-17.63	276.40	2.57	-15.06
CN(C(=O)CCCCNC(N)=O)S(=O)(=O)C(F)F	REAL250004743654	0	33	0.0	-16.99	287.73	-2.40	-19.39
CN(C(=O)CSC(C)(C)C)S(=O)(=O)C(F)F	REAL250004743655	0	31	0.0	-9.60	270.30	3.05	-6.55
CC1=NOC(C)=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743656	0	30	0.0	-12.90	267.48	2.25	-10.65
CN(C(=O)C1CC(=O)N(C2CC2)C1)S(=O)(=O)C(F)F	REAL250004743657	0	33	0.0	-26.96	287.01	2.96	-24.00
CN(C(=O)C1=C2NN=CC2=CC=C1)S(=O)(=O)C(F)F	REAL250004743658	0	28	0.0	-12.57	252.62	1.44	-11.13
CN(C(=O)C1=CC=CC2=CNN=C21)S(=O)(=O)C(F)F	REAL250004743658	1	28	0.0	-16.92	253.20	1.47	-15.45
CN(C(=O)C1CC1(Cl)Cl)S(=O)(=O)C(F)F	REAL250004743659	0	22	0.0	-16.55	241.63	3.30	-13.25
CSCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743660	0	29	0.0	-15.55	281.56	4.03	-11.52
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743661	0	28	0.0	-10.10	264.51	3.91	-6.19
CCN1C(C)=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004743662	0	35	0.0	-10.43	296.23	4.07	-6.36
CN(C(=O)C1=CC=CC([N+](=O)[O-])=C1)S(=O)(=O)C(F)F	REAL250004743663	0	27	0.0	-23.79	257.11	4.02	-19.77
CCCCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743664	0	39	0.0	-8.26	320.18	5.18	-3.08
COC1=CC=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743665	0	29	0.0	-14.01	261.07	3.26	-10.75
CCCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743666	0	36	0.0	-8.62	301.57	4.49	-4.13
CCCCCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743667	0	42	0.0	-8.57	344.57	6.05	-2.52
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743668	0	32	0.0	-19.30	284.55	3.95	-15.35
CN(C(=O)CCCC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004743669	0	34	0.0	-9.94	294.09	5.08	-4.86
CC(C)C1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1	REAL250004743670	0	31	0.0	-11.67	275.63	2.56	-9.11
CC(C)C1=NNC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743670	1	31	0.0	-15.66	272.98	2.31	-13.35
CN(C(=O)C1=CN2C=CC=CC2=N1)S(=O)(=O)C(F)F	REAL250004743671	0	28	0.0	-16.72	261.05	4.96	-11.76
CCCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743672	0	28	0.0	-9.92	257.25	2.67	-7.25
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C1CC1	REAL250004743673	0	29	0.0	-8.98	249.24	3.20	-5.78
CN(C(=O)C1=CNC(C(N)=O)=C1)S(=O)(=O)C(F)F	REAL250004743674	0	27	0.0	-17.97	253.47	-1.91	-19.88
CN(C(=O)CN1C=CC([N+](=O)[O-])=N1)S(=O)(=O)C(F)F	REAL250004743675	0	27	0.0	-20.52	264.41	2.64	-17.88
CN(C(=O)C1=CC=CC2=C1OCO2)S(=O)(=O)C(F)F	REAL250004743676	0	28	0.0	-16.72	256.70	2.24	-14.48
CN(C(=O)C=C(C1CC1)C1CC1)S(=O)(=O)C(F)F	REAL250004743677	0	33	0.0	-7.54	275.15	4.50	-3.04
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743678	0	32	0.0	-8.67	284.97	4.88	-3.79
CN(C(=O)C=C1CCCC1)S(=O)(=O)C(F)F	REAL250004743679	0	29	0.0	-15.53	251.92	4.03	-11.50
CCOC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743680	0	32	0.0	-13.74	281.68	3.61	-10.13
CN(C(=O)CCC1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004743681	0	31	0.0	-14.01	277.61	2.09	-11.92
CN(C(=O)C1=C(Cl)N=CS1)S(=O)(=O)C(F)F	REAL250004743682	0	21	0.0	-20.50	229.75	0.94	-19.56
CN(C(=O)CCC1=NC=CS1)S(=O)(=O)C(F)F	REAL250004743683	0	27	0.0	-11.12	260.27	1.51	-9.61
CC(C)CCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743684	0	34	0.0	-10.24	298.53	3.97	-6.27
CCOC(CC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743685	0	31	0.0	-8.22	256.84	2.18	-6.04
CC(C)COC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743686	0	34	0.0	-18.85	288.88	3.42	-15.43
CCCC(C)=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743687	0	31	0.0	-14.30	268.94	4.12	-10.18
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743688	0	28	0.0	-10.31	263.34	3.40	-6.91
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)SC=C1	REAL250004743689	0	28	0.0	-14.49	256.45	3.57	-10.92
CN(C(=O)C1=CC(C(N)=O)=CS1)S(=O)(=O)C(F)F	REAL250004743690	0	26	0.0	-20.64	256.97	-0.91	-21.55
CN(C(=O)CS(C)(=O)=O)S(=O)(=O)C(F)F	REAL250004743691	0	24	0.0	-22.40	234.95	-2.41	-24.81
CCC1=NC(CC(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004743692	0	30	0.0	-13.36	280.88	2.26	-11.10
CC(OCC1CC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743693	0	32	0.0	-19.68	279.74	3.54	-16.14
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1CC1	REAL250004743694	0	31	0.0	-8.19	262.28	3.42	-4.77
CC1CCCCC1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743695	0	37	0.0	-7.72	288.38	4.24	-3.48
CN(C(=O)CC(C1CC1)C1CC1)S(=O)(=O)C(F)F	REAL250004743696	0	35	0.0	-8.12	291.64	4.78	-3.34
CCC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743697	0	27	0.0	-17.00	259.14	2.03	-14.97
C=CCCOCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743698	0	29	0.0	-11.07	259.99	2.21	-8.86
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(=O)N1	REAL250004743699	0	28	0.0	-19.71	255.52	1.06	-18.65
COCCOCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743700	0	32	0.0	-11.59	280.16	-0.21	-11.80
CN(C(=O)C1CNC(=O)C1)S(=O)(=O)C(F)F	REAL250004743701	0	26	0.0	-23.29	237.01	-1.06	-24.35
CC(C)CCOCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743702	0	34	0.0	-11.11	288.58	2.98	-8.13
COCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743703	0	31	0.0	-9.97	267.67	1.11	-8.86
CN(C(=O)C1=CSC(C2CC2)=N1)S(=O)(=O)C(F)F	REAL250004743704	0	28	0.0	-13.05	267.92	3.58	-9.47
C=CCCOC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743705	0	32	0.0	-14.20	284.17	3.31	-10.89
CN(C(=O)C1=CC=C2COCC2=C1)S(=O)(=O)C(F)F	REAL250004743706	0	30	0.0	-12.99	267.77	2.80	-10.19
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743707	0	24	0.0	-11.97	238.20	1.23	-10.74
CN(C(=O)C=CC1=CSC=N1)S(=O)(=O)C(F)F	REAL250004743708	0	25	0.0	-16.42	253.66	2.22	-14.20
CCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743709	0	30	0.0	-15.91	275.32	2.56	-13.35
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1CCCCC1	REAL250004743710	0	40	0.0	-7.53	305.56	4.88	-2.65
CN(C(=O)C1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004743711	0	25	0.0	-9.50	222.36	0.34	-9.16
CN(C(=O)C1=CC=C(C(N)=O)N=C1)S(=O)(=O)C(F)F	REAL250004743712	0	28	0.0	-14.04	258.71	-2.24	-16.28
CN(C(=O)CC1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004743713	0	28	0.0	-14.03	256.35	1.40	-12.63
CCN1N=C(C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743714	0	31	0.0	-12.02	262.98	1.74	-10.28
CC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743715	0	31	0.0	-10.70	272.47	4.15	-6.55
CN(C(=O)C1CCCCCC1)S(=O)(=O)C(F)F	REAL250004743716	0	34	0.0	-7.53	260.12	3.49	-4.04
CN(C(=O)C1=CC=CC(F)=C1F)S(=O)(=O)C(F)F	REAL250004743717	0	25	0.0	-15.00	241.35	2.65	-12.35
CC1CCCC(CC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743718	0	37	0.0	-8.22	287.63	4.23	-3.99
CN(C(=O)C1=CC=C(C(F)F)C=C1)S(=O)(=O)C(F)F	REAL250004743719	0	28	0.0	-16.71	263.85	4.34	-12.37
CC(C)C1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004743720	0	30	0.0	-10.69	280.46	3.51	-7.18
CCCC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743721	0	33	0.0	-8.18	272.35	3.36	-4.82
CC1=NOC(C)=C1C(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743722	0	33	0.0	-22.24	280.53	3.27	-18.97
CCSC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004743723	0	34	0.0	-8.47	282.34	3.66	-4.81
CC(C)CC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743724	0	36	0.0	-8.45	288.97	3.81	-4.64
CCCCCCC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743725	0	42	0.0	-7.88	334.00	5.63	-2.25
CC1=CC=C(F)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743726	0	28	0.0	-14.96	259.18	4.25	-10.71
CN(C(=O)CCN1CCCC1=O)S(=O)(=O)C(F)F	REAL250004743727	0	32	0.0	-14.79	277.27	1.57	-13.22
CC1=CC=C(C)C(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743728	0	34	0.0	-10.44	291.61	4.66	-5.78
CN(C(=O)C1CCCOC1)S(=O)(=O)C(F)F	REAL250004743729	0	29	0.0	-11.03	247.22	1.39	-9.64
CN(C(=O)C1=CSC=N1)S(=O)(=O)C(F)F	REAL250004743730	0	21	0.0	-11.53	217.38	1.49	-10.04
CN(C(=O)CC1CC2CCC1C2)S(=O)(=O)C(F)F	REAL250004743731	0	35	0.0	-8.26	279.16	4.15	-4.11
CN(C(=O)CCCN1C=CC=N1)S(=O)(=O)C(F)F	REAL250004743732	0	31	0.0	-14.27	275.09	2.27	-12.00
CCOCCOC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743733	0	35	0.0	-16.19	305.35	2.18	-14.01
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N=CO1	REAL250004743734	0	24	0.0	-14.64	228.17	0.16	-14.48
CC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743735	0	34	0.0	-17.76	290.76	5.38	-12.38
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1Cl	REAL250004743736	0	28	0.0	-11.19	267.11	3.90	-7.29
CN(C(=O)C1=CC=CN(C)C1=O)S(=O)(=O)C(F)F	REAL250004743737	0	28	0.0	-19.41	254.07	1.58	-17.83
CN(C(=O)C1=CC=CC(C(F)F)=C1)S(=O)(=O)C(F)F	REAL250004743738	0	28	0.0	-21.50	263.07	4.29	-17.21
CN(C(=O)C1CCC2=CC=CC=C21)S(=O)(=O)C(F)F	REAL250004743739	0	32	0.0	-10.54	269.81	4.66	-5.88
COC(=O)NCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743740	0	29	0.0	-15.05	265.11	-1.67	-16.72
CC(=O)N1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743741	0	35	0.0	-15.74	293.03	2.69	-13.05
CC1=CC=CC=C1CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743742	0	34	0.0	-9.47	287.98	4.78	-4.69
COC(=O)NCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743743	0	32	0.0	-13.37	284.32	-0.97	-14.34
CN(C(=O)CC1=CCCCC1)S(=O)(=O)C(F)F	REAL250004743744	0	32	0.0	-8.89	270.00	3.81	-5.08
CN(C(=O)CCCC(C)(C)C)S(=O)(=O)C(F)F	REAL250004743745	0	36	0.0	-8.47	289.23	3.73	-4.74
CCC(CC(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004743746	0	36	0.0	-7.46	271.29	3.32	-4.14
CN(C(=O)C1=CN=C(C2CC2)S1)S(=O)(=O)C(F)F	REAL250004743747	0	28	0.0	-12.41	267.46	3.06	-9.35
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=C1F	REAL250004743748	0	28	0.0	-10.71	253.84	3.39	-7.32
CN(C(=O)COCC1CCCO1)S(=O)(=O)C(F)F	REAL250004743749	0	33	0.0	-13.26	285.75	1.42	-11.84
CN(C(=O)C1=COC2=CC=CC=C12)S(=O)(=O)C(F)F	REAL250004743750	0	28	0.0	-11.70	253.61	3.03	-8.67
CN(C(=O)C1COC2=CC=CC=C21)S(=O)(=O)C(F)F	REAL250004743751	0	30	0.0	-17.25	271.10	3.44	-13.81
CN(C(=O)C=CC1CCOCC1)S(=O)(=O)C(F)F	REAL250004743752	0	33	0.0	-14.25	284.98	3.03	-11.22
CN(C(=O)CCCS(C)(=O)=O)S(=O)(=O)C(F)F	REAL250004743753	0	30	0.0	-20.74	276.16	-1.18	-21.92
CC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743754	0	28	0.0	-20.89	252.30	1.76	-19.13
CSC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743755	0	26	0.0	-10.76	257.81	3.17	-7.59
CC(CC1=CC=CC=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743756	0	34	0.0	-8.64	289.45	4.85	-3.79
CCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743757	0	28	0.0	-12.09	251.69	1.25	-10.84
COC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743758	0	27	0.0	-14.72	253.41	-2.60	-17.32
CN(C(=O)C1=CN2C=NN=C2C=C1)S(=O)(=O)C(F)F	REAL250004743759	0	27	0.0	-17.07	251.41	3.78	-13.29
CC1CCCCC1OCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743760	0	38	0.0	-10.23	305.36	4.28	-5.95
CN(C(=O)CC1CCOCC1)S(=O)(=O)C(F)F	REAL250004743761	0	32	0.0	-8.99	262.47	1.36	-7.63
CN(C(=O)CCC1=CSC=N1)S(=O)(=O)C(F)F	REAL250004743762	0	27	0.0	-10.73	256.90	1.32	-9.41
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1F	REAL250004743763	0	31	0.0	-11.73	274.47	4.74	-6.99
CCNC(=O)CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743764	0	34	0.0	-17.55	296.68	0.54	-17.01
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=C1	REAL250004743765	0	32	0.0	-10.33	270.15	2.44	-7.89
CN(C(=O)C1CC2=CC=CC=C21)S(=O)(=O)C(F)F	REAL250004743766	0	29	0.0	-10.87	256.98	4.13	-6.74
CC1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743767	0	34	0.0	-7.65	270.82	3.69	-3.96
CC1=NN(C)C=C1CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743768	0	34	0.0	-13.53	296.10	2.64	-10.89
CC1=NC(CCC(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004743769	0	30	0.0	-10.90	278.85	2.03	-8.87
CN(C(=O)COC1CCOCC1)S(=O)(=O)C(F)F	REAL250004743770	0	33	0.0	-11.75	278.89	1.15	-10.60
CCCCC(CC)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743771	0	39	0.0	-7.78	308.67	4.67	-3.11
CC1CCCC(OCC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743772	0	38	0.0	-10.46	306.45	4.24	-6.22
CN(C(=O)C1CCSCC1)S(=O)(=O)C(F)F	REAL250004743773	0	29	0.0	-14.07	256.93	3.53	-10.54
CC(C)N1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004743774	0	31	0.0	-12.58	275.98	3.32	-9.26
CC(CC1CCCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743775	0	40	0.0	-16.45	316.04	5.81	-10.64
CC1CCC(CC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743776	0	37	0.0	-7.88	284.52	4.16	-3.72
CC1=NOC(COCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004743777	0	30	0.0	-15.70	277.28	-0.48	-16.18
CC(CC1CCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743778	0	37	0.0	-16.26	292.76	5.03	-11.23
CCC(CC1CCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743779	0	40	0.0	-7.31	304.05	4.90	-2.41
CN(C(=O)CCC1CCCCO1)S(=O)(=O)C(F)F	REAL250004743780	0	35	0.0	-9.05	287.20	2.42	-6.63
CCC(OC1CCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743781	0	38	0.0	-14.64	307.97	4.54	-10.10
CC(OC1CCCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743782	0	38	0.0	-14.58	311.16	4.64	-9.94
CC(OC1CCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743783	0	35	0.0	-19.75	293.71	4.02	-15.73
CN(C(=O)C1CC2CCC1O2)S(=O)(=O)C(F)F	REAL250004743784	0	30	0.0	-9.67	234.47	0.66	-9.01
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC(F)=C1	REAL250004743785	0	31	0.0	-17.49	275.25	4.75	-12.74
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N=NN1C	REAL250004743786	0	27	0.0	-12.47	247.00	0.89	-11.58
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CS1	REAL250004743787	0	28	0.0	-8.84	259.88	3.35	-5.49
CN(C(=O)CCC(C)(C)C)S(=O)(=O)C(F)F	REAL250004743788	0	33	0.0	-8.52	270.13	2.97	-5.55
CN(C(=O)C1=CC2=C(C=CO2)S1)S(=O)(=O)C(F)F	REAL250004743789	0	25	0.0	-12.80	248.21	2.66	-10.14
CC1=CC=CC(C(C)C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743790	0	34	0.0	-17.98	290.26	5.35	-12.63
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CSC=C1	REAL250004743791	0	28	0.0	-13.02	262.33	3.76	-9.26
CCOC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=N1	REAL250004743792	0	31	0.0	-14.72	280.58	1.14	-13.58
CCCCSCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743793	0	34	0.0	-8.41	302.67	4.32	-4.09
CN(C(=O)C=CC1CCCCC1)S(=O)(=O)C(F)F	REAL250004743794	0	35	0.0	-12.14	294.04	5.42	-6.72
CSCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743795	0	31	0.0	-9.88	278.74	3.28	-6.60
CN(C(=O)CC1CCOC1)S(=O)(=O)C(F)F	REAL250004743796	0	29	0.0	-9.78	245.60	0.52	-9.26
CC(=O)C1=CSC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743797	0	27	0.0	-25.37	264.77	2.87	-22.50
CC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743798	0	34	0.0	-12.70	269.80	4.10	-8.60
CN(C(=O)C1=C2C=CC=CN2N=C1)S(=O)(=O)C(F)F	REAL250004743799	0	28	0.0	-20.11	259.76	3.29	-16.82
CN(C(=O)C1CCCCCCC1)S(=O)(=O)C(F)F	REAL250004743800	0	37	0.0	-15.00	276.53	4.58	-10.42
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CO1	REAL250004743801	0	28	0.0	-16.40	255.11	3.47	-12.93
CC1=CC(F)=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743802	0	28	0.0	-10.74	259.58	4.23	-6.51
CC1CCC(CCC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743803	0	35	0.0	-8.23	293.45	2.44	-5.79
CCC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743804	0	33	0.0	-8.27	260.90	2.90	-5.37
CCCC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743805	0	30	0.0	-16.20	279.73	2.74	-13.46
CCCCCCC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743806	0	39	0.0	-16.02	318.02	5.64	-10.38
CN(C(=O)CCC1CCOCC1)S(=O)(=O)C(F)F	REAL250004743807	0	35	0.0	-10.39	287.41	2.18	-8.21
CC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743808	0	31	0.0	-15.89	277.09	4.25	-11.64
CN(C(=O)CCCC1CCCC1)S(=O)(=O)C(F)F	REAL250004743809	0	37	0.0	-8.65	302.19	4.79	-3.86
CN(C(=O)C1=NN(C)C(C2CC2)=C1)S(=O)(=O)C(F)F	REAL250004743810	0	32	0.0	-16.22	286.69	3.87	-12.35
CCCCCC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743811	0	39	0.0	-8.67	314.70	4.86	-3.81
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCCC1	REAL250004743812	0	34	0.0	-7.20	272.27	3.66	-3.54
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(F)=C1	REAL250004743813	0	28	0.0	-19.71	256.48	4.14	-15.57
CC1=CSC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743814	0	25	0.0	-9.01	233.96	2.18	-6.83
CN(C(=O)CC1=CC(F)=CC=C1F)S(=O)(=O)C(F)F	REAL250004743815	0	28	0.0	-9.95	265.28	3.60	-6.35
CN(C(=O)C1=CC=C(C#N)S1)S(=O)(=O)C(F)F	REAL250004743816	0	23	0.0	-13.03	241.80	2.98	-10.05
CC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743817	0	28	0.0	-11.09	254.55	3.37	-7.72
CN(C(=O)CCC1CCC1)S(=O)(=O)C(F)F	REAL250004743818	0	31	0.0	-8.20	260.91	3.36	-4.84
CN(C(=O)C1=CN(CC(N)=O)N=N1)S(=O)(=O)C(F)F	REAL250004743819	0	28	0.0	-23.43	268.37	-2.46	-25.89
C=CCOCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743820	0	32	0.0	-11.37	283.33	1.89	-9.48
CN(C(=O)C1CC1C1CCCCC1)S(=O)(=O)C(F)F	REAL250004743821	0	38	0.0	-8.33	307.82	5.20	-3.13
CN(C(=O)CCC(F)(F)F)S(=O)(=O)C(F)F	REAL250004743822	0	24	0.0	-9.24	233.11	1.77	-7.47
CN(C(=O)CC1CCCCCC1)S(=O)(=O)C(F)F	REAL250004743823	0	37	0.0	-8.25	285.57	4.25	-4.00
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CN(C)N=C1	REAL250004743824	0	31	0.0	-12.47	269.23	1.82	-10.65
CN(C(=O)CCC1=COC=C1)S(=O)(=O)C(F)F	REAL250004743825	0	28	0.0	-10.97	256.23	2.34	-8.63
CN(C(=O)CCC1CCCOC1)S(=O)(=O)C(F)F	REAL250004743826	0	35	0.0	-9.64	287.33	2.19	-7.45
CC1=CC=CN=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743827	0	27	0.0	-11.69	244.52	2.01	-9.68
CN(C(=O)C1C(C)(C)C1(C)C)S(=O)(=O)C(F)F	REAL250004743828	0	34	0.0	-7.48	264.25	3.70	-3.78
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(F)C=C1F	REAL250004743829	0	28	0.0	-9.40	258.78	3.35	-6.05
CN(C(=O)CCC1CCOC1)S(=O)(=O)C(F)F	REAL250004743830	0	32	0.0	-10.48	270.77	1.42	-9.06
CN(C(=O)C1=CC(C#N)=CS1)S(=O)(=O)C(F)F	REAL250004743831	0	23	0.0	-15.58	242.08	2.71	-12.87
CC(C)C1=NN(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743832	0	34	0.0	-8.77	284.58	2.20	-6.57
CC(C)C1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004743833	0	34	0.0	-12.54	296.24	3.68	-8.86
COC1=CSC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743834	0	26	0.0	-16.86	249.90	1.61	-15.25
CC(C)CCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743835	0	39	0.0	-8.61	316.06	4.89	-3.72
CC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743836	0	31	0.0	-10.06	278.15	3.33	-6.73
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004743837	0	28	0.0	-13.46	256.12	1.61	-11.85
CN(C(=O)COC1CCOC1)S(=O)(=O)C(F)F	REAL250004743838	0	30	0.0	-13.00	261.25	0.33	-12.67
CN(C(=O)C1CC12CCCC2)S(=O)(=O)C(F)F	REAL250004743839	0	32	0.0	-15.64	269.39	4.62	-11.02
CN(C(=O)C1CC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004743840	0	25	0.0	-17.06	236.63	2.90	-14.16
CN(C(=O)C1=CN(C)C=C1)S(=O)(=O)C(F)F	REAL250004743841	0	26	0.0	-17.39	237.30	3.11	-14.28
CN(C(=O)CC1=CC=C(F)C=C1F)S(=O)(=O)C(F)F	REAL250004743842	0	28	0.0	-9.83	265.95	3.68	-6.15
CN(C(=O)CC1=CC=C(F)C(F)=C1)S(=O)(=O)C(F)F	REAL250004743843	0	28	0.0	-13.33	266.15	3.63	-9.70
CN(C(=O)CC1=C(F)C=CC=C1F)S(=O)(=O)C(F)F	REAL250004743844	0	28	0.0	-10.30	264.75	3.65	-6.65
CN(C(=O)CC1=CC=CC(F)=C1F)S(=O)(=O)C(F)F	REAL250004743845	0	28	0.0	-12.56	262.86	3.58	-8.98
CN(C(=O)CC1CCCCO1)S(=O)(=O)C(F)F	REAL250004743846	0	32	0.0	-9.49	265.46	2.19	-7.30
COC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=C1F	REAL250004743847	0	29	0.0	-13.16	267.40	2.17	-10.99
CC1=CC(Cl)=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743848	0	28	0.0	-10.44	269.90	4.68	-5.76
COCC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743849	0	31	0.0	-9.48	262.03	0.99	-8.49
CC(C)N1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743850	0	31	0.0	-11.68	262.00	1.87	-9.81
CN(C(=O)C1CCC(C)(C)CC1)S(=O)(=O)C(F)F	REAL250004743851	0	37	0.0	-15.87	291.23	4.76	-11.11
CN(C(=O)C1CCNC(=O)C1)S(=O)(=O)C(F)F	REAL250004743852	0	29	0.0	-19.66	253.96	-0.11	-19.77
CC1=NOC(CCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004743853	0	29	0.0	-12.43	267.07	-0.01	-12.44
COC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743854	0	28	0.0	-11.21	271.68	2.79	-8.42
CC1=CC(F)=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1F	REAL250004743855	0	28	0.0	-15.91	264.26	4.22	-11.69
CCC1(C)CC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743856	0	31	0.0	-8.23	260.59	3.24	-4.99
CN(C(=O)C1CC12CCC2)S(=O)(=O)C(F)F	REAL250004743857	0	29	0.0	-11.86	255.35	4.15	-7.71
CC(C)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004743858	0	33	0.0	-10.01	287.88	4.53	-5.48
CCC(CC)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743859	0	33	0.0	-7.71	264.87	3.18	-4.53
CCC(=CC(=O)N(C)S(=O)(=O)C(F)F)CC	REAL250004743860	0	31	0.0	-10.64	267.65	4.06	-6.58
CC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743861	0	27	0.0	-11.78	247.03	2.22	-9.56
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=C1Cl	REAL250004743862	0	28	0.0	-10.64	267.11	3.90	-6.74
CC1CCC(CC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743863	0	34	0.0	-8.27	277.74	3.84	-4.43
CC1CCC(=CC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743864	0	32	0.0	-15.70	272.81	4.64	-11.06
CN(C(=O)C1CCSC1)S(=O)(=O)C(F)F	REAL250004743865	0	26	0.0	-16.44	241.35	3.01	-13.43
CN(C(=O)CCC1=NN=CN1)S(=O)(=O)C(F)F	REAL250004743866	0	27	0.0	-16.73	246.60	1.71	-15.02
CN(C(=O)CCC1=NNC=N1)S(=O)(=O)C(F)F	REAL250004743866	1	27	0.0	-14.74	247.18	1.32	-13.42
CN(C(=O)CC1CCSCC1)S(=O)(=O)C(F)F	REAL250004743867	0	32	0.0	-8.92	270.59	3.46	-5.46
CCOC(CC(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004743868	0	37	0.0	-9.78	301.87	3.39	-6.39
CC1=C(C)OC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743869	0	28	0.0	-15.00	257.95	3.48	-11.52
COC(=O)CC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743870	0	30	0.0	-12.27	265.24	2.55	-9.72
C=CCC(CC=C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743871	0	32	0.0	-11.69	278.79	4.28	-7.41
CN(C(=O)C1=CC=C(C2CC2)S1)S(=O)(=O)C(F)F	REAL250004743872	0	29	0.0	-15.30	272.31	4.70	-10.60
CCC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743873	0	32	0.0	-15.71	273.84	3.14	-12.57
CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1F	REAL250004743874	0	28	0.0	-15.41	255.89	4.13	-11.28
CCN1N=CC=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743875	0	32	0.0	-19.44	292.13	3.52	-15.92
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1	REAL250004743876	0	27	0.0	-11.28	249.18	3.40	-7.88
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743877	0	28	0.0	-12.78	256.78	2.54	-10.24
CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004743878	0	36	0.0	-7.23	280.45	3.57	-3.66
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC(C)=C1F	REAL250004743879	0	31	0.0	-14.88	278.31	4.80	-10.08
CC(C)N1C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743880	0	32	0.0	-11.64	266.79	3.44	-8.20
CC1=CC=C(Cl)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743881	0	28	0.0	-9.91	263.44	3.83	-6.08
COC1=NC=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743882	0	28	0.0	-12.04	252.36	-0.45	-12.49
CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743883	0	31	0.0	-12.51	280.54	0.49	-12.02
CC(C)[C@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743884	0	40	0.0	-7.54	309.24	4.87	-2.67
CN(CC(=O)N(C)S(=O)(=O)C(F)F)C(=O)C1CC1	REAL250004743885	0	32	0.0	-13.81	279.57	2.00	-11.81
CN(C(=O)CC1(C)CCCCC1)S(=O)(=O)C(F)F	REAL250004743886	0	37	0.0	-7.41	279.01	4.02	-3.39
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCOCC1	REAL250004743887	0	35	0.0	-12.95	282.15	2.55	-10.40
CN(C(=O)CC1=CC=CO1)S(=O)(=O)C(F)F	REAL250004743888	0	25	0.0	-12.88	234.17	1.64	-11.24
CN(C(=O)C1CSCCS1)S(=O)(=O)C(F)F	REAL250004743889	0	27	0.0	-12.10	260.75	3.53	-8.57
CSC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743890	0	28	0.0	-8.66	254.88	2.37	-6.29
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004743891	0	30	0.0	-12.82	274.38	2.11	-10.71
CC1=CC(F)=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743892	0	28	0.0	-9.19	247.13	3.21	-5.98
CCC(SC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743893	0	28	0.0	-16.45	251.54	3.06	-13.39
CC(C)C1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743894	0	30	0.0	-11.27	274.66	2.10	-9.17
CN(C(=O)COC1(C)CCC1)S(=O)(=O)C(F)F	REAL250004743895	0	32	0.0	-10.61	270.60	2.69	-7.92
CN(C(=O)C1CCCCO1)S(=O)(=O)C(F)F	REAL250004743896	0	29	0.0	-20.30	247.50	2.31	-17.99
CN(C(=O)C1=CC=C(C(N)=O)O1)S(=O)(=O)C(F)F	REAL250004743897	0	26	0.0	-17.62	253.57	-1.15	-18.77
CCC(=O)N1CCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743898	0	35	0.0	-26.66	298.90	2.74	-23.92
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743899	0	33	0.0	-12.22	281.86	2.75	-9.47
CN(C(=O)CC1CCC(C)(C)CC1)S(=O)(=O)C(F)F	REAL250004743900	0	40	0.0	-8.25	307.80	4.75	-3.50
CCC(C)OCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743901	0	31	0.0	-10.48	266.84	2.42	-8.06
CC1=CC(Cl)=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743902	0	28	0.0	-8.75	265.10	3.58	-5.17
CN(C(=O)CC1CCCCC1(C)C)S(=O)(=O)C(F)F	REAL250004743903	0	40	0.0	-7.53	297.43	4.39	-3.14
CN(C(=O)C1=C2CCCCN2N=C1)S(=O)(=O)C(F)F	REAL250004743904	0	32	0.0	-16.54	271.44	2.72	-13.82
CC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)S1	REAL250004743905	0	27	0.0	-11.01	256.47	2.88	-8.13
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)SC=N1	REAL250004743906	0	27	0.0	-16.90	254.14	1.78	-15.12
CCCC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004743907	0	38	0.0	-18.54	303.38	3.55	-14.99
CN(C(=O)CCCC1=CSC=C1)S(=O)(=O)C(F)F	REAL250004743908	0	31	0.0	-10.52	286.97	4.10	-6.42
CC(=O)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743909	0	30	0.0	-18.02	268.42	3.10	-14.92
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743910	0	30	0.0	-14.87	271.81	3.85	-11.02
CC(=O)CCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743911	0	38	0.0	-13.23	321.88	4.32	-8.91
CC1=CC=NC=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743912	0	31	0.0	-14.36	279.56	3.79	-10.57
CN(C(=O)C1=CC=NC(C2CC2)=C1)S(=O)(=O)C(F)F	REAL250004743913	0	31	0.0	-16.91	273.70	3.62	-13.29
CN(C(=O)C1CCCCS1)S(=O)(=O)C(F)F	REAL250004743914	0	29	0.0	-9.66	251.67	2.87	-6.79
CC1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743915	0	31	0.0	-8.07	246.78	2.82	-5.25
CCC(C)CCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743916	0	39	0.0	-8.59	312.80	4.76	-3.83
COCCCOCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743917	0	32	0.0	-13.50	283.18	0.76	-12.74
CCCCCC(CC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743918	0	39	0.0	-16.47	313.71	5.46	-11.01
CN(C(=O)C1=CC=CC(Cl)=N1)S(=O)(=O)C(F)F	REAL250004743919	0	24	0.0	-10.33	244.62	3.12	-7.21
CC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCC1=O	REAL250004743920	0	33	0.0	-21.91	274.41	3.36	-18.55
CN(C(=O)C1=NN(C(F)F)C=C1)S(=O)(=O)C(F)F	REAL250004743921	0	25	0.0	-13.51	248.42	2.11	-11.40
C=CCCOCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743922	0	38	0.0	-10.12	326.21	3.47	-6.65
CN(C(=O)COC(C)(C)C)S(=O)(=O)C(F)F	REAL250004743923	0	31	0.0	-10.32	259.74	2.06	-8.26
CN(C(=O)C(F)CC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004743924	0	31	0.0	-16.99	284.73	5.35	-11.64
COCCCC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743925	0	34	0.0	-16.61	287.20	2.37	-14.24
CN(CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743926	0	33	0.0	-10.10	283.15	3.67	-6.43
CSC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=N1	REAL250004743927	0	28	0.0	-14.50	270.03	2.89	-11.61
CCCC(CCC)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743928	0	39	0.0	-8.37	310.87	4.66	-3.71
CN(C(=O)CCCC(F)(F)F)S(=O)(=O)C(F)F	REAL250004743929	0	27	0.0	-12.47	254.53	2.45	-10.02
CCCC(=CC(=O)N(C)S(=O)(=O)C(F)F)CCC	REAL250004743930	0	37	0.0	-10.45	309.57	5.66	-4.79
CC1CC(=O)CCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743931	0	33	0.0	-18.62	278.68	3.46	-15.16
CN(C(=O)C=C1CCSCC1)S(=O)(=O)C(F)F	REAL250004743932	0	30	0.0	-15.99	268.05	4.19	-11.80
CSC(C)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743933	0	31	0.0	-10.14	276.55	3.16	-6.98
C#CCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743934	0	29	0.0	-10.18	261.28	3.34	-6.84
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=N1	REAL250004743935	0	29	0.0	-10.40	259.96	0.96	-9.44
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC=N1	REAL250004743936	0	24	0.0	-12.68	227.62	-0.82	-13.50
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743937	0	27	0.0	-11.97	249.28	-0.06	-12.03
CC1=CC=CC(C)=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743938	0	34	0.0	-10.29	282.30	4.44	-5.85
CCC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743939	0	31	0.0	-20.13	276.19	2.56	-17.57
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=NN1C(C)C	REAL250004743940	0	34	0.0	-16.16	290.41	3.08	-13.08
COCC(=O)N(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743941	0	32	0.0	-16.69	281.89	0.68	-16.01
CN(C(=O)CCC1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004743942	0	30	0.0	-12.09	270.32	2.61	-9.48
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1F	REAL250004743943	0	29	0.0	-15.90	264.34	1.90	-14.00
CN(C(=O)C1CCCC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004743944	0	37	0.0	-11.68	290.89	4.69	-6.99
CN(C(=O)C1=CC2=CN=CN2C=C1)S(=O)(=O)C(F)F	REAL250004743945	0	28	0.0	-14.38	255.71	4.03	-10.35
COC(=O)N[C@@H](C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743946	0	29	0.0	-16.28	265.24	-0.77	-17.05
CN(C(=O)CCC1=CC=NC=C1)S(=O)(=O)C(F)F	REAL250004743947	0	30	0.0	-11.23	267.47	2.53	-8.70
C#CCOCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743948	0	27	0.0	-11.49	252.34	1.07	-10.42
C=C(C)C(CC(=O)N(C)S(=O)(=O)C(F)F)OCC	REAL250004743949	0	35	0.0	-9.61	302.27	3.51	-6.10
CCC(CC)C(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743950	0	36	0.0	-11.11	280.59	4.17	-6.94
CC1=C(CCC(=O)N(C)S(=O)(=O)C(F)F)C=NN1C	REAL250004743951	0	34	0.0	-12.98	292.87	2.49	-10.49
COC1CCC(CC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743952	0	38	0.0	-9.42	304.20	2.99	-6.43
CC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004743953	0	32	0.0	-9.12	257.36	1.46	-7.66
CC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743954	0	31	0.0	-12.02	258.69	3.83	-8.19
CC1=C(C=CC(=O)N(C)S(=O)(=O)C(F)F)C=NN1C	REAL250004743955	0	32	0.0	-16.28	288.54	3.31	-12.97
CCC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743956	0	32	0.0	-12.38	292.76	4.82	-7.56
CN(C)C1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=N1	REAL250004743957	0	32	0.0	-13.64	281.99	2.52	-11.12
CN(C(=O)C1=CC=C2N=CNC2=N1)S(=O)(=O)C(F)F	REAL250004743958	0	27	0.0	-17.44	252.54	3.44	-14.00
CN(C(=O)C1=CC=C2N=CN=C2N1)S(=O)(=O)C(F)F	REAL250004743958	1	27	0.0	-18.25	250.15	1.84	-16.41
CN(C(=O)C1=CC2=NNN=C2N=C1)S(=O)(=O)C(F)F	REAL250004743959	0	26	0.0	-18.73	244.81	-0.12	-18.85
CN(C(=O)C1=CN=CN=C1)S(=O)(=O)C(F)F	REAL250004743960	0	23	0.0	-11.50	216.61	0.57	-10.93
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743961	0	31	0.0	-10.22	283.56	4.52	-5.70
CN(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1	REAL250004743962	0	32	0.0	-15.28	280.27	3.17	-12.11
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1C	REAL250004743963	0	32	0.0	-9.95	280.07	0.88	-9.07
CN(C(=O)C1CC12CCOC2)S(=O)(=O)C(F)F	REAL250004743964	0	30	0.0	-14.41	261.78	2.17	-12.24
CN(C(=O)C1=CCOCC1)S(=O)(=O)C(F)F	REAL250004743965	0	27	0.0	-10.20	236.52	0.48	-9.72
CCC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743966	0	34	0.0	-10.03	294.12	4.94	-5.09
CC#CCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743967	0	29	0.0	-10.80	261.79	3.54	-7.26
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC(C2CC2)=N1	REAL250004743968	0	31	0.0	-13.76	280.31	1.61	-12.15
CC(CCC(C)(C)C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743969	0	39	0.0	-16.13	308.52	4.99	-11.14
CN(C(=O)C1C=CCCC1)S(=O)(=O)C(F)F	REAL250004743970	0	29	0.0	-15.53	249.56	3.79	-11.74
CN(C(=O)CC1CCOC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004743971	0	38	0.0	-9.85	299.62	2.63	-7.22
CN(C(=O)C1=COC(C(N)=O)=C1)S(=O)(=O)C(F)F	REAL250004743972	0	26	0.0	-26.71	249.23	-1.58	-28.29
CN(C(=O)C1CC2(CC(C#N)C2)C1)S(=O)(=O)C(F)F	REAL250004743973	0	33	0.0	-15.58	285.21	3.90	-11.68
CCC1CC(CC(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004743974	0	38	0.0	-9.78	306.83	3.07	-6.71
CN(C(=O)C1=CC=C2C=CNC2=N1)S(=O)(=O)C(F)F	REAL250004743975	0	28	0.0	-16.24	258.94	3.81	-12.43
CC1=NSC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743976	0	24	0.0	-15.63	235.09	1.73	-13.90
COC(=O)C1=NOC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743977	0	27	0.0	-15.56	266.55	1.81	-13.75
CCC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004743978	0	31	0.0	-16.85	277.68	3.20	-13.65
CN(C(=O)C1COCCN1C)S(=O)(=O)C(F)F	REAL250004743979	0	31	0.0	-16.00	260.56	-1.02	-17.02
C#CCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743980	0	32	0.0	-11.43	285.15	4.15	-7.28
CC1CC(C)CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743981	0	37	0.0	-15.34	291.07	4.77	-10.57
CN(C(=O)C1CCC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004743982	0	34	0.0	-6.91	268.46	3.48	-3.43
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743983	0	31	0.0	-11.71	273.19	2.01	-9.70
COC(C)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743984	0	31	0.0	-10.14	268.19	1.23	-8.91
C[C@H](C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743985	0	31	0.0	-8.69	267.12	4.17	-4.52
C[C@@H](C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743986	0	31	0.0	-13.84	270.74	4.79	-9.05
CCC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004743987	0	35	0.0	-13.15	288.85	3.02	-10.13
CC(C)CN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743988	0	34	0.0	-13.35	292.55	2.75	-10.60
CCC(C)C(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743989	0	33	0.0	-15.66	267.90	3.66	-12.00
CC(C)OCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743990	0	34	0.0	-10.32	288.33	2.04	-8.28
CN(C(=O)C1=NN2CCCOC2=C1)S(=O)(=O)C(F)F	REAL250004743991	0	30	0.0	-12.62	270.06	0.93	-11.69
CN(C(=O)C1CC2=CC=CC=C2C1)S(=O)(=O)C(F)F	REAL250004743992	0	32	0.0	-17.81	277.89	5.40	-12.41
COC1(CC(=O)N(C)S(=O)(=O)C(F)F)CCC1	REAL250004743993	0	32	0.0	-11.10	268.10	1.90	-9.20
CC1OCCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743994	0	32	0.0	-11.81	264.22	2.05	-9.76
CC(=O)C(C)(C)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743995	0	35	0.0	-14.42	289.63	2.84	-11.58
CN(C(=O)C1=CC(Cl)=CS1)S(=O)(=O)C(F)F	REAL250004743996	0	22	0.0	-11.27	238.07	2.84	-8.43
CN(C(=O)CCC1=CC=NC=N1)S(=O)(=O)C(F)F	REAL250004743997	0	29	0.0	-10.93	264.64	2.41	-8.52
CN(C(=O)C1=CSC(Cl)=C1)S(=O)(=O)C(F)F	REAL250004743998	0	22	0.0	-11.94	238.34	3.03	-8.91
COC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743999	0	35	0.0	-12.58	290.19	2.87	-9.71
CCN1C=C(CC(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744000	0	31	0.0	-13.32	275.58	2.15	-11.17
CC(C)N1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744001	0	31	0.0	-13.35	269.88	1.72	-11.63
CN(C(=O)C1CCCC(C(N)=O)C1)S(=O)(=O)C(F)F	REAL250004744002	0	35	0.0	-21.17	282.01	0.13	-21.04
CCC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744003	0	34	0.0	-9.98	281.59	4.50	-5.48
CC(=O)[C@@H]1C[C@H](C(=O)N(C)S(=O)(=O)C(F)F)C1(C)C	REAL250004744004	0	36	0.0	-12.47	285.50	4.52	-7.95
CN(C(=O)C=CC1=CC=CN1)S(=O)(=O)C(F)F	REAL250004744005	0	27	0.0	-18.60	252.35	2.95	-15.65
CC(=O)N1CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744006	0	29	0.0	-14.60	259.28	0.47	-14.13
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CO1	REAL250004744007	0	25	0.0	-9.77	229.92	1.56	-8.21
COCCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744008	0	32	0.0	-11.70	272.23	0.00	-11.70
CN(C(=O)CC1=NNC=C1)S(=O)(=O)C(F)F	REAL250004744009	0	25	0.0	-14.36	230.13	-0.04	-14.40
CN(C(=O)CC1=CC=NN1)S(=O)(=O)C(F)F	REAL250004744009	1	25	0.0	-12.43	231.13	-0.18	-12.61
CC[C@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744010	0	37	0.0	-15.68	293.87	5.01	-10.67
CC(C)C1(C)CC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744011	0	34	0.0	-7.98	271.62	3.66	-4.32
COCCN1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744012	0	32	0.0	-16.53	291.29	1.89	-14.64
COC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004744013	0	29	0.0	-17.17	260.46	0.28	-16.89
CC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CO1	REAL250004744014	0	29	0.0	-15.78	248.73	1.39	-14.39
CCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744015	0	28	0.0	-9.09	243.68	1.12	-7.97
CN(C(=O)C1=CC([N+](=O)[O-])=NN1C)S(=O)(=O)C(F)F	REAL250004744016	0	27	0.0	-14.68	248.01	1.80	-12.88
CN(C(=O)C1=CCCCCC1)S(=O)(=O)C(F)F	REAL250004744017	0	32	0.0	-7.83	261.53	3.31	-4.52
CN(C(=O)CC1=COC=C1)S(=O)(=O)C(F)F	REAL250004744018	0	25	0.0	-11.34	234.86	1.55	-9.79
CN(C(=O)CCN1C=CN=N1)S(=O)(=O)C(F)F	REAL250004744019	0	27	0.0	-14.06	250.29	0.33	-13.73
CN(C(=O)C1CCN(C)C1=O)S(=O)(=O)C(F)F	REAL250004744020	0	29	0.0	-14.15	255.46	1.31	-12.84
CN(C(=O)C1CCCC1(C)C)S(=O)(=O)C(F)F	REAL250004744021	0	34	0.0	-7.01	258.28	3.30	-3.71
CC(=O)CC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744022	0	35	0.0	-14.32	282.09	3.02	-11.30
CN(C(=O)C1=C2C=NC=CN2N=C1)S(=O)(=O)C(F)F	REAL250004744023	0	27	0.0	-15.69	250.23	1.36	-14.33
CCOC1CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744024	0	35	0.0	-9.44	294.45	2.50	-6.94
CN(C(=O)CCC1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004744025	0	31	0.0	-13.02	275.75	1.93	-11.09
CN(C(=O)C1(F)CCCC1)S(=O)(=O)C(F)F	REAL250004744026	0	28	0.0	-14.12	243.30	3.24	-10.88
CCC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CO1	REAL250004744027	0	27	0.0	-13.30	252.16	0.85	-12.45
CCOC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CO1	REAL250004744028	0	28	0.0	-12.99	263.47	-0.30	-13.29
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC(Cl)=N1	REAL250004744029	0	27	0.0	-12.66	265.76	2.08	-10.58
CN(C(=O)CC1C=CCCC1)S(=O)(=O)C(F)F	REAL250004744030	0	32	0.0	-9.24	266.05	3.76	-5.48
CC(=O)CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744031	0	29	0.0	-16.29	259.48	1.98	-14.31
CC1CCCC1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744032	0	34	0.0	-7.93	271.97	3.65	-4.28
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004744033	0	31	0.0	-8.89	262.84	4.04	-4.85
CN(C(=O)C1=CC=NC=N1)S(=O)(=O)C(F)F	REAL250004744034	0	23	0.0	-13.51	222.05	2.59	-10.92
CCOC1=CN=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744035	0	30	0.0	-10.33	276.55	0.27	-10.06
CN(C(=O)CC1CC1(Cl)Cl)S(=O)(=O)C(F)F	REAL250004744036	0	25	0.0	-11.36	256.59	3.16	-8.20
CC1=CC(C)=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744037	0	30	0.0	-14.45	271.25	3.99	-10.46
CN(C(=O)C1CCC(F)C1)S(=O)(=O)C(F)F	REAL250004744038	0	28	0.0	-8.81	234.74	2.45	-6.36
CC1=C(C#N)C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744039	0	29	0.0	-13.17	266.76	3.34	-9.83
CN(C(=O)C1CCCC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004744040	0	31	0.0	-13.74	267.30	3.92	-9.82
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C#N	REAL250004744041	0	29	0.0	-13.43	271.77	3.69	-9.74
CC1CC(C)C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744042	0	32	0.0	-16.14	265.78	2.94	-13.20
CN(C(=O)COC1=CSC=C1)S(=O)(=O)C(F)F	REAL250004744043	0	26	0.0	-10.86	253.85	2.48	-8.38
CN(C(=O)[C@H]1C[C@@H]1C(F)F)S(=O)(=O)C(F)F	REAL250004744045	0	25	0.0	-10.40	236.06	2.26	-8.14
CCCCC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744046	0	33	0.0	-11.58	277.36	4.12	-7.46
CN(C(=O)C1=CN=NN1C)S(=O)(=O)C(F)F	REAL250004744047	0	24	0.0	-10.34	217.65	-1.34	-11.68
CC1=C(Cl)C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744048	0	28	0.0	-9.34	257.75	3.58	-5.76
CN(C(=O)C1CCCOCC1)S(=O)(=O)C(F)F	REAL250004744049	0	32	0.0	-11.30	261.96	2.11	-9.19
COC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744050	0	31	0.0	-10.48	253.84	1.76	-8.72
CN(C(=O)C1=NC=CS1)S(=O)(=O)C(F)F	REAL250004744051	0	21	0.0	-10.54	218.78	1.57	-8.97
CC1=C(C)SC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744052	0	27	0.0	-19.57	254.81	1.65	-17.92
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C(C#N)O1	REAL250004744053	0	26	0.0	-16.29	254.47	2.88	-13.41
CN(C(=O)CC1CCC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004744054	0	31	0.0	-10.33	269.91	3.42	-6.91
CN(C(=O)CCCC1CCOCC1)S(=O)(=O)C(F)F	REAL250004744055	0	38	0.0	-9.52	306.01	2.86	-6.66
CN(C(=O)CC(C)(C)C#N)S(=O)(=O)C(F)F	REAL250004744056	0	28	0.0	-10.53	243.70	2.02	-8.51
CN(C(=O)C1CCC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004744057	0	28	0.0	-18.69	250.12	3.34	-15.35
CC1=NC(CC(=O)N(C)S(=O)(=O)C(F)F)=C(C)S1	REAL250004744058	0	30	0.0	-13.19	280.37	1.99	-11.20
CC1=CSC(CCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744059	0	30	0.0	-11.18	282.11	2.11	-9.07
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CO1	REAL250004744060	0	28	0.0	-10.06	253.02	2.16	-7.90
CN(C(=O)CC(C)(C)C(F)(F)F)S(=O)(=O)C(F)F	REAL250004744061	0	30	0.0	-7.80	262.26	2.74	-5.06
CN(C(=O)CC1CCCOC1)S(=O)(=O)C(F)F	REAL250004744062	0	32	0.0	-9.68	261.70	1.40	-8.28
CN(C(=O)CCC1=CN=CC=N1)S(=O)(=O)C(F)F	REAL250004744063	0	29	0.0	-11.09	264.46	0.75	-10.34
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CN1C	REAL250004744064	0	29	0.0	-11.07	254.98	2.64	-8.43
CC1COCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744065	0	32	0.0	-13.07	264.23	1.90	-11.17
CN(C(=O)C1CC2CCCC(C2)C1)S(=O)(=O)C(F)F	REAL250004744066	0	38	0.0	-11.54	287.92	5.09	-6.45
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NS1	REAL250004744067	0	24	0.0	-10.69	238.62	2.52	-8.17
CCC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744068	0	30	0.0	-11.43	264.69	2.33	-9.10
CN(C)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744069	0	33	0.0	-16.96	281.41	3.77	-13.19
CN(C(=O)C1=COC(C2CC2)=N1)S(=O)(=O)C(F)F	REAL250004744070	0	28	0.0	-13.22	262.14	1.68	-11.54
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744071	0	27	0.0	-12.10	259.83	2.64	-9.46
CN(C(=O)CCOCC(F)F)S(=O)(=O)C(F)F	REAL250004744072	0	28	0.0	-12.57	261.94	0.88	-11.69
CC1C(=O)CCC1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744073	0	33	0.0	-10.91	277.80	2.83	-8.08
COC1CCCC(CC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744074	0	38	0.0	-9.80	301.78	2.90	-6.90
CN(C(=O)C1CC2=CC=C(F)C=C21)S(=O)(=O)C(F)F	REAL250004744075	0	29	0.0	-17.76	268.50	5.04	-12.72
CN(C(=O)CCC(F)F)S(=O)(=O)C(F)F	REAL250004744076	0	24	0.0	-10.41	225.00	1.61	-8.80
CN(C(=O)CC1OCCCO1)S(=O)(=O)C(F)F	REAL250004744077	0	30	0.0	-11.43	256.44	0.97	-10.46
CN(C(=O)CC1OCCO1)S(=O)(=O)C(F)F	REAL250004744078	0	27	0.0	-10.94	241.14	0.16	-10.78
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=N1	REAL250004744079	0	27	0.0	-16.18	248.13	2.33	-13.85
CN(C(=O)C1=CN(C(C)(C)C)N=N1)S(=O)(=O)C(F)F	REAL250004744080	0	33	0.0	-12.04	291.48	2.44	-9.60
CC1CCC(OCC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744081	0	38	0.0	-10.50	306.45	4.23	-6.27
CN(C(=O)C1=C(C#N)N(C)N=C1)S(=O)(=O)C(F)F	REAL250004744082	0	26	0.0	-20.76	251.88	1.30	-19.46
CN(C(=O)C=CC1=CN(C)C=C1)S(=O)(=O)C(F)F	REAL250004744083	0	30	0.0	-18.08	276.00	4.77	-13.31
CCC(C)C(OC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744084	0	34	0.0	-13.77	278.88	2.86	-10.91
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744085	0	27	0.0	-13.79	253.44	-0.18	-13.97
CN(C(=O)C[C@H]1CCOC1)S(=O)(=O)C(F)F	REAL250004744086	0	29	0.0	-10.77	248.14	0.67	-10.10
CN(C(=O)C1=C(Cl)OC=C1)S(=O)(=O)C(F)F	REAL250004744087	0	22	0.0	-10.05	222.66	1.25	-8.80
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(Cl)=C1	REAL250004744088	0	28	0.0	-17.77	264.75	4.50	-13.27
COC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)N=C1	REAL250004744089	0	31	0.0	-12.74	274.12	1.15	-11.59
CCC(C)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744090	0	33	0.0	-8.63	272.19	3.23	-5.40
CN(C(=O)C1=C(CC(N)=O)OC=C1)S(=O)(=O)C(F)F	REAL250004744091	0	29	0.0	-17.40	269.31	-1.79	-19.19
CN(C(=O)C1=C2CCCC2=CO1)S(=O)(=O)C(F)F	REAL250004744092	0	29	0.0	-16.13	260.34	3.91	-12.22
CN(C(=O)C1=C2CCOCC2=CO1)S(=O)(=O)C(F)F	REAL250004744093	0	30	0.0	-16.91	267.28	1.95	-14.96
CCC1OCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744094	0	32	0.0	-9.33	258.36	1.51	-7.82
CC1=CN=C(COCC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744095	0	31	0.0	-16.13	283.12	-0.54	-16.67
CN(C(=O)C1CCC(=O)N1C)S(=O)(=O)C(F)F	REAL250004744096	0	29	0.0	-21.19	257.26	1.37	-19.82
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C(C(C)C)O1	REAL250004744097	0	33	0.0	-12.91	293.44	2.34	-10.57
CN(C(=O)CCCCC(C)(C)C)S(=O)(=O)C(F)F	REAL250004744098	0	39	0.0	-8.16	310.91	4.53	-3.63
CN(C(=O)CCCOC(C)(C)C)S(=O)(=O)C(F)F	REAL250004744099	0	37	0.0	-10.25	302.35	2.43	-7.82
CN(C(=O)C1CC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004744100	0	31	0.0	-8.37	253.62	3.04	-5.33
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004744101	0	25	0.0	-10.58	243.65	2.66	-7.92
CC1=COC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744102	0	28	0.0	-10.89	254.18	3.19	-7.70
CN(C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004744103	0	32	0.0	-16.53	284.30	5.78	-10.75
CN(C(=O)COC(F)F)S(=O)(=O)C(F)F	REAL250004744104	0	22	0.0	-12.17	215.42	0.25	-11.92
CN(C(=O)C1=C(Cl)C=CS1)S(=O)(=O)C(F)F	REAL250004744105	0	22	0.0	-17.45	233.41	2.76	-14.69
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C(C(C)C)O1	REAL250004744106	0	34	0.0	-15.26	298.55	4.64	-10.62
CN(C(=O)COCC1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004744107	0	32	0.0	-15.49	286.54	1.60	-13.89
CCCC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CO1	REAL250004744108	0	30	0.0	-13.04	273.66	1.62	-11.42
CN(C(=O)C1=COC(CC2CC2)=N1)S(=O)(=O)C(F)F	REAL250004744109	0	31	0.0	-10.55	284.62	2.44	-8.11
CN(C(=O)C1=NN(C)N=C1)S(=O)(=O)C(F)F	REAL250004744110	0	24	0.0	-15.47	231.76	0.30	-15.17
CN(C(=O)C1=CN2C=NC=C2C=C1)S(=O)(=O)C(F)F	REAL250004744111	1	28	0.0	-18.51	256.51	4.82	-13.69
COCC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744112	0	32	0.0	-15.94	287.21	-0.12	-16.06
CN(C(=O)C1=NN(C)C(Cl)=C1)S(=O)(=O)C(F)F	REAL250004744113	0	25	0.0	-14.90	252.81	2.30	-12.60
CN(C(=O)C=CC1(C)CCOCC1)S(=O)(=O)C(F)F	REAL250004744114	0	36	0.0	-13.93	294.56	3.19	-10.74
CN(C(=O)C1=CN(CC2CC2)N=N1)S(=O)(=O)C(F)F	REAL250004744115	0	31	0.0	-12.64	284.54	2.89	-9.75
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CS1	REAL250004744116	0	25	0.0	-9.19	236.81	2.37	-6.82
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C(C)C	REAL250004744117	0	34	0.0	-12.34	297.65	3.95	-8.39
CN(C(=O)CCC1=NN(C)N=C1)S(=O)(=O)C(F)F	REAL250004744118	0	30	0.0	-12.94	269.45	0.46	-12.48
CCC(CC(F)(F)F)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744119	0	30	0.0	-14.96	263.21	3.39	-11.57
CN(C(=O)CC1CCC2CC21)S(=O)(=O)C(F)F	REAL250004744120	0	32	0.0	-8.17	266.02	3.90	-4.27
CC1=CC=C(F)C(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744121	0	31	0.0	-12.44	280.79	4.29	-8.15
CC1=CN=CC(CCC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744122	0	33	0.0	-11.04	288.89	3.16	-7.88
CN(C(=O)CCC1=CN=CN=C1)S(=O)(=O)C(F)F	REAL250004744123	0	29	0.0	-11.74	262.23	2.31	-9.43
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC(C(C)C)=N1	REAL250004744124	0	33	0.0	-10.82	291.81	1.31	-9.51
CC(C)CC(CC(C)C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744125	0	42	0.0	-7.49	305.05	5.05	-2.44
CN(C(=O)CCCC(=O)C1CC1)S(=O)(=O)C(F)F	REAL250004744126	0	33	0.0	-15.24	291.39	3.66	-11.58
CN(C(=O)C1CC12CCSCC2)S(=O)(=O)C(F)F	REAL250004744127	0	33	0.0	-13.35	283.19	4.84	-8.51
CN(C(=O)CSC(F)F)S(=O)(=O)C(F)F	REAL250004744128	0	22	0.0	-11.01	227.32	1.37	-9.64
CC(=O)C1=CN(CC(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744129	0	29	0.0	-15.76	271.97	-0.09	-15.85
CC(C)C[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744130	0	34	0.0	-15.84	290.40	4.97	-10.87
CN(C(=O)CCC1CCC(=O)N1)S(=O)(=O)C(F)F	REAL250004744131	0	32	0.0	-14.67	277.79	0.07	-14.60
CC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1C	REAL250004744132	0	37	0.0	-7.46	284.34	4.01	-3.45
C=C[C@@H]1OCC[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744133	0	30	0.0	-8.81	252.84	1.09	-7.72
CC(C)CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744134	0	33	0.0	-8.94	275.46	3.35	-5.59
CCCC1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744135	0	37	0.0	-17.04	301.34	5.34	-11.70
CN(C(=O)C1=C(Cl)N(C)N=C1)S(=O)(=O)C(F)F	REAL250004744136	0	25	0.0	-16.97	246.55	1.46	-15.51
CN(C(=O)CCC(C)(C)[N+](=O)[O-])S(=O)(=O)C(F)F	REAL250004744137	0	32	0.0	-11.96	273.88	2.59	-9.37
CN(C(=O)CCCC(=O)C(C)(C)C)S(=O)(=O)C(F)F	REAL250004744138	0	38	0.0	-15.86	316.97	3.81	-12.05
CN(C(=O)C1=CSC(C#N)=C1)S(=O)(=O)C(F)F	REAL250004744139	0	23	0.0	-12.73	242.99	2.41	-10.32
CN(C(=O)C1=NSC=C1)S(=O)(=O)C(F)F	REAL250004744140	0	21	0.0	-10.78	217.25	1.67	-9.11
CCC1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744141	0	34	0.0	-7.80	268.75	3.84	-3.96
C#CCOC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744142	0	27	0.0	-17.40	254.53	2.56	-14.84
CN(C(=O)C=CC1CCOC1)S(=O)(=O)C(F)F	REAL250004744143	0	30	0.0	-17.76	267.07	2.22	-15.54
CN(C(=O)C1=NN2CCCC2=C1)S(=O)(=O)C(F)F	REAL250004744144	0	29	0.0	-13.99	259.82	2.80	-11.19
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C(C#N)N1	REAL250004744145	0	27	0.0	-14.05	254.90	2.15	-11.90
CN(C(=O)C1=C2CCCN2N=C1)S(=O)(=O)C(F)F	REAL250004744146	0	29	0.0	-14.25	250.80	0.99	-13.26
CN(C(=O)CSC1CC1)S(=O)(=O)C(F)F	REAL250004744147	0	26	0.0	-9.96	246.33	2.68	-7.28
CN(C(=O)CCC1=NN(C)C=C1)S(=O)(=O)C(F)F	REAL250004744148	0	31	0.0	-13.34	275.41	1.99	-11.35
CC1=C(CC(=O)N(C)S(=O)(=O)C(F)F)C=NN1C	REAL250004744149	0	31	0.0	-14.09	271.03	1.69	-12.40
CC1=CC(C#N)=CN=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744150	0	28	0.0	-9.73	266.69	2.08	-7.65
CN(C(=O)[C@H]1C[C@@H]1C1CC1)S(=O)(=O)C(F)F	REAL250004744151	0	29	0.0	-12.11	260.91	4.49	-7.62
COC1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744152	0	35	0.0	-8.72	280.60	2.20	-6.52
CCN1N=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744153	0	27	0.0	-11.58	253.06	1.13	-10.45
CNC(=O)NCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744154	0	30	0.0	-16.37	266.50	-2.47	-18.84
CN(C(=O)C1=NN(C(C)(C)C)C=N1)S(=O)(=O)C(F)F	REAL250004744155	0	33	0.0	-18.94	289.83	4.52	-14.42
CC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)(F)F	REAL250004744156	0	27	0.0	-22.40	242.14	2.65	-19.75
CCN1N=NC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744157	0	27	0.0	-9.85	238.81	-0.47	-10.32
CCN1N=C(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744158	0	30	0.0	-14.61	272.12	1.66	-12.95
CN(C(=O)CCN1C=NC=CC1=O)S(=O)(=O)C(F)F	REAL250004744159	0	30	0.0	-16.79	271.40	2.29	-14.50
CC(=O)C1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004744160	0	27	0.0	-15.51	258.93	2.27	-13.24
CN(C(=O)C1CC2CCC1CC2)S(=O)(=O)C(F)F	REAL250004744161	0	35	0.0	-15.82	272.34	4.54	-11.28
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CN1C(C)C	REAL250004744162	0	35	0.0	-10.88	290.70	4.04	-6.84
CN(C(=O)CC1(C#N)CC1)S(=O)(=O)C(F)F	REAL250004744163	0	26	0.0	-15.18	238.90	2.14	-13.04
CC1=CSC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744164	0	25	0.0	-15.36	241.36	3.08	-12.28
CCCC(OC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744165	0	31	0.0	-18.85	263.89	2.47	-16.38
CN(C(=O)C1=NN(C)C=C1)S(=O)(=O)C(F)F	REAL250004744166	0	25	0.0	-17.42	236.81	1.95	-15.47
CN(C(=O)C1=NC=CC=C1Cl)S(=O)(=O)C(F)F	REAL250004744167	0	24	0.0	-17.15	240.29	3.17	-13.98
CN(C(=O)C1=C(C2CC2)OC=N1)S(=O)(=O)C(F)F	REAL250004744168	0	28	0.0	-14.46	258.43	1.67	-12.79
CN(C(=O)C1=C(F)C=CS1)S(=O)(=O)C(F)F	REAL250004744169	0	22	0.0	-19.86	224.77	2.35	-17.51
COCC(C)C(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744170	0	34	0.0	-18.27	281.74	2.09	-16.18
CCC[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744171	0	31	0.0	-11.79	272.17	4.47	-7.32
CN(C(=O)C1=CN=CS1)S(=O)(=O)C(F)F	REAL250004744172	0	21	0.0	-17.07	214.70	0.50	-16.57
CN(C(=O)C1=C2OCCCN2N=C1)S(=O)(=O)C(F)F	REAL250004744173	0	30	0.0	-14.45	264.40	-0.45	-14.90
CC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)O1	REAL250004744174	0	27	0.0	-13.83	249.68	0.91	-12.92
CN(C(=O)CCN1N=CN(C)C1=O)S(=O)(=O)C(F)F	REAL250004744175	0	31	0.0	-19.21	280.85	2.46	-16.75
CN(C(=O)CCCC1CC1)S(=O)(=O)C(F)F	REAL250004744176	0	31	0.0	-8.89	268.69	3.72	-5.17
CN(C(=O)CCC1=NC=CC=N1)S(=O)(=O)C(F)F	REAL250004744177	0	29	0.0	-13.05	262.57	1.50	-11.55
CN(C(=O)C1=CC2=CN=CC=C2O1)S(=O)(=O)C(F)F	REAL250004744178	0	27	0.0	-14.75	257.25	2.59	-12.16
CN(C(=O)CCC1=CN=CS1)S(=O)(=O)C(F)F	REAL250004744179	0	27	0.0	-10.84	260.21	1.62	-9.22
CC(C)N1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744180	0	30	0.0	-14.36	272.01	1.88	-12.48
CN(C(=O)CC(C)(C)C1CC1)S(=O)(=O)C(F)F	REAL250004744181	0	34	0.0	-7.98	270.36	3.67	-4.31
CN(C(=O)CN1CCCCC1=O)S(=O)(=O)C(F)F	REAL250004744182	0	32	0.0	-11.13	274.61	1.82	-9.31
CCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744183	0	30	0.0	-11.37	270.76	0.71	-10.66
CN(C(=O)C1=C(C2CC2)N=CO1)S(=O)(=O)C(F)F	REAL250004744184	0	28	0.0	-12.50	259.55	0.82	-11.68
CN(C(=O)C1(F)CCCCC1)S(=O)(=O)C(F)F	REAL250004744185	0	31	0.0	-12.95	257.69	3.78	-9.17
CN(C(=O)C1=CC=CC(C#N)=N1)S(=O)(=O)C(F)F	REAL250004744186	0	25	0.0	-15.69	247.68	3.00	-12.69
CC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744187	0	31	0.0	-8.81	287.60	4.28	-4.53
CN(C(=O)CC1CCCC(=O)N1)S(=O)(=O)C(F)F	REAL250004744188	0	32	0.0	-15.02	268.71	0.19	-14.83
CN(C(=O)C1CCCSC1)S(=O)(=O)C(F)F	REAL250004744189	0	29	0.0	-14.71	257.01	3.54	-11.17
CN(C(=O)C1=NN2CCOC2=C1)S(=O)(=O)C(F)F	REAL250004744190	0	27	0.0	-13.03	251.68	-0.17	-13.20
C#CC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744191	0	30	0.0	-10.38	279.03	4.65	-5.73
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1	REAL250004744192	0	33	0.0	-10.48	288.13	4.63	-5.85
CN(C(=O)C1=CN(C)N=N1)S(=O)(=O)C(F)F	REAL250004744193	0	24	0.0	-13.62	231.27	0.48	-13.14
C[C@H](CC1=CC=CC=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744194	0	34	0.0	-12.13	292.27	5.56	-6.57
CN(C(=O)C1=CN(CCF)N=C1)S(=O)(=O)C(F)F	REAL250004744195	0	28	0.0	-12.19	258.28	1.39	-10.80
COC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N1	REAL250004744196	0	29	0.0	-9.46	267.03	2.10	-7.36
CN(C(=O)C1=CN=CN1C)S(=O)(=O)C(F)F	REAL250004744197	0	25	0.0	-11.68	222.59	1.49	-10.19
CCCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744198	0	33	0.0	-10.98	292.25	1.48	-9.50
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744199	0	30	0.0	-12.31	267.68	2.32	-9.99
CN(C(=O)C1(F)CCOC1)S(=O)(=O)C(F)F	REAL250004744200	0	26	0.0	-14.12	233.60	0.66	-13.46
CN(C(=O)C1(CCF)CC1)S(=O)(=O)C(F)F	REAL250004744201	0	28	0.0	-9.29	243.30	2.75	-6.54
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CN1C	REAL250004744202	0	32	0.0	-11.46	270.71	3.29	-8.17
CN(C(=O)CN1C=C(Cl)C=N1)S(=O)(=O)C(F)F	REAL250004744203	0	25	0.0	-13.23	248.32	1.36	-11.87
CN(C(=O)CC1(C)CCCC1)S(=O)(=O)C(F)F	REAL250004744204	0	34	0.0	-7.91	271.82	3.68	-4.23
CN(C(=O)COCC1=CC=NC=C1)S(=O)(=O)C(F)F	REAL250004744205	0	31	0.0	-13.82	280.58	2.16	-11.66
CN(C(=O)CCCCCC#N)S(=O)(=O)C(F)F	REAL250004744206	0	31	0.0	-16.78	278.72	3.37	-13.41
CN(C(=O)CC1(C(F)(F)F)CC1)S(=O)(=O)C(F)F	REAL250004744207	0	28	0.0	-8.63	251.81	2.56	-6.07
CCOC1CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744208	0	32	0.0	-10.89	274.53	1.75	-9.14
CN(C(=O)COCC1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004744209	0	31	0.0	-14.54	283.42	2.21	-12.33
CN(C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004744210	0	32	0.0	-18.49	288.73	3.59	-14.90
CN(C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004744211	0	31	0.0	-13.75	280.29	4.00	-9.75
CN(C(=O)CC1CCC(=O)NC1)S(=O)(=O)C(F)F	REAL250004744212	0	32	0.0	-14.21	268.36	-0.25	-14.46
CN(C(=O)COCC1CCCC1)S(=O)(=O)C(F)F	REAL250004744213	0	35	0.0	-10.49	291.16	3.61	-6.88
CN(C(=O)CC1CC2CCC1O2)S(=O)(=O)C(F)F	REAL250004744214	0	33	0.0	-10.56	267.86	1.68	-8.88
CN(C(=O)C1=CCC(C)(C)CC1)S(=O)(=O)C(F)F	REAL250004744215	0	35	0.0	-10.80	278.97	4.53	-6.27
CC1CC=C(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744216	0	32	0.0	-7.73	264.98	3.43	-4.30
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744217	0	26	0.0	-12.26	244.02	1.89	-10.37
CN(C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)S(=O)(=O)C(F)F	REAL250004744218	0	30	0.0	-21.41	255.96	1.95	-19.46
CC(CC1=CN(C)N=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744219	0	34	0.0	-15.23	294.86	3.27	-11.96
CC(C)CCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744220	0	36	0.0	-8.61	294.56	4.10	-4.51
CN(C(=O)C1C[C@H]2CC(=O)[C@@H]1C2)S(=O)(=O)C(F)F	REAL250004744221	0	31	0.0	-27.09	258.19	4.10	-22.99
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCC1	REAL250004744222	0	31	0.0	-7.67	257.53	3.11	-4.56
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NC=C1C#N	REAL250004744223	0	28	0.0	-15.29	267.99	3.67	-11.62
CCC(CC(F)F)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744224	0	30	0.0	-10.25	252.17	2.53	-7.72
CCC(C)(C)OCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744225	0	34	0.0	-10.04	279.78	2.75	-7.29
CN(C(=O)C1CC(C(C)(C)C)C1)S(=O)(=O)C(F)F	REAL250004744226	0	37	0.0	-8.20	292.85	4.06	-4.14
CC1=CN(C)N=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744227	0	28	0.0	-13.75	254.29	2.56	-11.19
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1=CN(C)N=C1	REAL250004744228	0	34	0.0	-12.42	291.90	2.60	-9.82
CN(C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004744229	0	32	0.0	-9.70	281.75	4.90	-4.80
CN(C(=O)C1=CN=CC(Cl)=C1)S(=O)(=O)C(F)F	REAL250004744230	0	24	0.0	-9.74	238.49	1.42	-8.32
CC(=O)C1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744231	0	26	0.0	-15.82	261.10	1.22	-14.60
CN(C(=O)C1=NN2CCCCC2=C1)S(=O)(=O)C(F)F	REAL250004744232	0	32	0.0	-16.42	278.11	3.60	-12.82
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N(C)N=C1	REAL250004744233	0	28	0.0	-12.37	247.75	1.46	-10.91
COCC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744234	0	34	0.0	-9.89	278.27	1.63	-8.26
CN(C(=O)C1CCC(F)CC1)S(=O)(=O)C(F)F	REAL250004744235	0	31	0.0	-15.82	261.64	3.83	-11.99
CCC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744236	0	30	0.0	-10.33	268.99	3.99	-6.34
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1C	REAL250004744237	0	30	0.0	-14.51	266.80	3.88	-10.63
CC1=C(CCC(=O)N(C)S(=O)(=O)C(F)F)SC=N1	REAL250004744238	0	30	0.0	-10.87	279.01	2.11	-8.76
CN(C(=O)CC1CC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004744239	0	28	0.0	-11.64	255.08	2.84	-8.80
CC(OC1=CC=CC=N1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744240	0	31	0.0	-14.53	279.30	2.08	-12.45
COC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=NN1C	REAL250004744241	0	29	0.0	-18.88	265.22	0.10	-18.78
COC(=O)[C@@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744242	0	34	0.0	-12.82	282.32	2.90	-9.92
CCCN1CC(C(=O)N(C)S(=O)(=O)C(F)F)CC1=O	REAL250004744243	0	35	0.0	-21.21	299.29	2.85	-18.36
CN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])S(=O)(=O)C(F)F	REAL250004744244	0	24	0.0	-14.78	236.96	2.60	-12.18
CN(C(=O)C1CC2C=CC1C2)S(=O)(=O)C(F)F	REAL250004744245	0	30	0.0	-16.13	254.16	4.13	-12.00
COC(CC(C)C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744246	0	34	0.0	-13.84	286.08	3.12	-10.72
COCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744247	0	31	0.0	-15.07	286.89	0.42	-14.65
CN(C(=O)C1SCCCS1)S(=O)(=O)C(F)F	REAL250004744248	0	27	0.0	-13.21	257.90	3.61	-9.60
CN(C(=O)C1CCC2CC2C1)S(=O)(=O)C(F)F	REAL250004744249	0	32	0.0	-11.10	264.22	4.40	-6.70
CC1=C(F)C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744250	0	28	0.0	-9.90	249.42	3.19	-6.71
CN(C(=O)C1=CC=C2NC=NC2=C1)S(=O)(=O)C(F)F	REAL250004744251	0	28	0.0	-16.94	257.51	2.45	-14.49
CN(C(=O)C1CCC(=O)N(C)C1)S(=O)(=O)C(F)F	REAL250004744252	0	32	0.0	-21.10	274.25	1.89	-19.21
CCN1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCC1=O	REAL250004744253	0	35	0.0	-20.93	295.39	2.83	-18.10
CC(CC(=O)N(C)S(=O)(=O)C(F)F)N1C=CC=N1	REAL250004744254	0	31	0.0	-12.63	268.50	1.92	-10.71
CC1CCCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744255	0	34	0.0	-15.25	272.59	4.20	-11.05
C=CCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744256	0	31	0.0	-12.72	287.17	2.67	-10.05
CN(C(=O)C1CCCC(F)C1)S(=O)(=O)C(F)F	REAL250004744257	0	31	0.0	-7.59	257.45	3.17	-4.42
COCC1=NOC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744258	0	28	0.0	-12.98	255.09	-0.25	-13.23
CC1=C(C)CC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744259	0	35	0.0	-11.14	287.81	4.97	-6.17
CN(C(=O)C1CC2(CCC2)C1)S(=O)(=O)C(F)F	REAL250004744260	0	32	0.0	-8.02	267.77	3.77	-4.25
COC1=CC=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744261	0	28	0.0	-16.64	257.46	2.09	-14.55
CCN1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744262	0	28	0.0	-17.09	257.63	2.83	-14.26
CN(C(=O)C=CC1CCCC1)S(=O)(=O)C(F)F	REAL250004744263	0	32	0.0	-12.29	275.83	4.79	-7.50
CN(C(=O)C1CCC(=O)C1)S(=O)(=O)C(F)F	REAL250004744264	0	27	0.0	-16.12	241.55	2.31	-13.81
CN(C(=O)C1=CN2CCCCC2=C1)S(=O)(=O)C(F)F	REAL250004744265	0	33	0.0	-20.47	278.80	4.62	-15.85
COCC1(CC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744266	0	32	0.0	-7.83	276.90	1.66	-6.17
CN(C(=O)CC1(C)CC1(F)Cl)S(=O)(=O)C(F)F	REAL250004744267	0	28	0.0	-9.38	264.07	3.05	-6.33
CC(C)CN1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744268	0	34	0.0	-10.86	279.42	2.53	-8.33
CC1=NC=CC(CCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744269	0	32	0.0	-12.28	283.62	2.29	-9.99
CN(C(=O)C1=NN2CCOCC2=C1)S(=O)(=O)C(F)F	REAL250004744270	0	30	0.0	-17.27	268.98	1.21	-16.06
CC(C)=CCCC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744271	0	40	0.0	-8.49	324.50	5.38	-3.11
CN(C(=O)CC1=NN(C)C=C1)S(=O)(=O)C(F)F	REAL250004744272	0	28	0.0	-15.75	255.99	1.36	-14.39
C=CCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744273	0	28	0.0	-15.27	266.03	1.92	-13.35
CN(C(=O)C1=CN(C2CCC2)N=N1)S(=O)(=O)C(F)F	REAL250004744274	0	31	0.0	-13.99	277.62	2.46	-11.53
CN(C(=O)[C@@H]1C[C@H]1CC(C)(C)C)S(=O)(=O)C(F)F	REAL250004744275	0	37	0.0	-8.44	303.53	4.48	-3.96
CC1=NN(C(C)C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744276	0	34	0.0	-15.10	292.40	3.11	-11.99
CN(C(=O)C1=CC=CC(C2CC2)=C1)S(=O)(=O)C(F)F	REAL250004744277	0	32	0.0	-10.57	276.26	4.78	-5.79
CC1=NN(CC(=O)N(C)S(=O)(=O)C(F)F)C(=O)N1C	REAL250004744278	0	31	0.0	-16.75	283.74	1.83	-14.92
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744279	0	26	0.0	-10.86	247.53	2.28	-8.58
CN(C(=O)CCC1CCCCCC1)S(=O)(=O)C(F)F	REAL250004744280	0	40	0.0	-8.10	308.17	4.96	-3.14
CN(C)C1=CN=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744281	0	31	0.0	-12.72	276.22	2.45	-10.27
CN(C(=O)CCCCC#N)S(=O)(=O)C(F)F	REAL250004744282	0	28	0.0	-15.22	257.22	2.59	-12.63
CC(=CC1=CC=NC=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744283	0	31	0.0	-11.48	271.73	2.66	-8.82
CC(=CC1=CC=CC=N1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744284	0	31	0.0	-10.43	273.28	3.61	-6.82
CC(=CC1=CC=CN=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744285	0	31	0.0	-15.94	273.15	3.61	-12.33
CC(=CC1=CC=CO1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744286	0	29	0.0	-10.95	258.28	2.79	-8.16
C[C@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744287	0	34	0.0	-15.37	275.93	4.36	-11.01
CC(C)C1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CN1	REAL250004744288	0	32	0.0	-10.72	277.16	2.31	-8.41
CN(C(=O)C=CC1CCCCCC1)S(=O)(=O)C(F)F	REAL250004744289	0	38	0.0	-12.08	305.66	5.83	-6.25
CN(C(=O)[C@@H]1C[C@H]1C1CCC1)S(=O)(=O)C(F)F	REAL250004744290	0	32	0.0	-11.70	277.56	4.99	-6.71
CN(C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2)S(=O)(=O)C(F)F	REAL250004744291	0	33	0.0	-14.21	267.80	4.54	-9.67
CC(CC(=O)N(C)S(=O)(=O)C(F)F)N1C=CN=C1	REAL250004744292	0	31	0.0	-12.35	269.13	3.43	-8.92
CCN1C=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744293	0	31	0.0	-13.72	277.27	2.20	-11.52
CN(C(=O)[C@]12C[C@H]1COC2)S(=O)(=O)C(F)F	REAL250004744294	0	27	0.0	-17.93	240.68	1.39	-16.54
CSC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744295	0	28	0.0	-10.22	239.38	3.41	-6.81
CN(C(=O)C1CC1C1CCCC1)S(=O)(=O)C(F)F	REAL250004744296	0	35	0.0	-8.51	290.18	4.60	-3.91
COC(CC(=O)N(C)S(=O)(=O)C(F)F)C(F)(F)F	REAL250004744297	0	28	0.0	-9.26	259.33	1.20	-8.06
CSCC1(CC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744298	0	32	0.0	-8.71	279.44	3.42	-5.29
CN(C(=O)C1=NN(C(C)(C)C)N=N1)S(=O)(=O)C(F)F	REAL250004744299	0	32	0.0	-15.42	287.83	1.89	-13.53
CN(C(=O)CC1(C#N)CCCCC1)S(=O)(=O)C(F)F	REAL250004744300	0	35	0.0	-13.64	286.69	3.58	-10.06
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C(C)(C)C	REAL250004744301	0	34	0.0	-14.32	281.84	4.31	-10.01
CN(C(=O)C=CC1=CN(C)N=N1)S(=O)(=O)C(F)F	REAL250004744302	0	28	0.0	-20.31	268.00	1.59	-18.72
CN(C(=O)CN1C=C(C2CC2)C=N1)S(=O)(=O)C(F)F	REAL250004744303	0	32	0.0	-14.69	282.36	2.98	-11.71
CN(C(=O)C1CC2(CC2(F)F)C1)S(=O)(=O)C(F)F	REAL250004744304	0	29	0.0	-9.38	260.78	3.53	-5.85
CN(C(=O)C1CC2CC2C1)S(=O)(=O)C(F)F	REAL250004744305	0	29	0.0	-11.84	249.19	3.95	-7.89
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CO1	REAL250004744306	0	29	0.0	-11.01	260.91	2.84	-8.17
CN(C(=O)C1=CC=NN1C(F)F)S(=O)(=O)C(F)F	REAL250004744307	0	25	0.0	-10.75	232.38	0.42	-10.33
CC1=NN(C(C)CC(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004744308	0	34	0.0	-12.04	289.76	2.53	-9.51
CN(C(=O)C1CCCC2CC21)S(=O)(=O)C(F)F	REAL250004744309	0	32	0.0	-16.30	264.61	4.53	-11.77
CN(C(=O)CCCC1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004744310	0	33	0.0	-11.85	288.93	3.30	-8.55
CN(C(=O)C1=CC=C(CF)C=C1)S(=O)(=O)C(F)F	REAL250004744311	0	28	0.0	-13.45	258.50	4.26	-9.19
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCOC1	REAL250004744312	0	33	0.0	-9.36	265.78	0.73	-8.63
CN(C(=O)CCC1CC1(F)F)S(=O)(=O)C(F)F	REAL250004744313	0	28	0.0	-10.29	259.23	3.08	-7.21
COCCCOCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744314	0	35	0.0	-11.19	301.70	0.40	-10.79
COCC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744315	0	31	0.0	-13.46	281.66	0.76	-12.70
CC1=C(CC(=O)N(C)S(=O)(=O)C(F)F)OC=C1	REAL250004744316	0	28	0.0	-12.69	251.98	2.24	-10.45
CN(C(=O)C1=CN=C2CCCN12)S(=O)(=O)C(F)F	REAL250004744317	0	29	0.0	-17.15	246.92	1.13	-16.02
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(N)=N1	REAL250004744318	0	28	0.0	-11.96	249.68	-0.81	-12.77
CN(C(=O)C1=C2CCCCN2C=C1)S(=O)(=O)C(F)F	REAL250004744319	0	33	0.0	-11.00	278.27	3.83	-7.17
CN(C(=O)C1=CC=C(C2CC2)C=C1)S(=O)(=O)C(F)F	REAL250004744320	0	32	0.0	-9.07	277.76	4.70	-4.37
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCCC1	REAL250004744321	0	35	0.0	-5.79	271.71	3.31	-2.48
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCCCC1	REAL250004744322	0	38	0.0	-9.15	296.81	3.63	-5.52
CC(CC1=CC=CO1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744323	0	31	0.0	-13.18	274.55	3.78	-9.40
CN(C(=O)C1CCC1(C)C)S(=O)(=O)C(F)F	REAL250004744324	0	31	0.0	-7.38	254.12	2.88	-4.50
CN(C(=O)C1CC2(C1)CCCCC2)S(=O)(=O)C(F)F	REAL250004744325	0	38	0.0	-6.90	293.55	4.64	-2.26
COCC1=CSC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744326	0	29	0.0	-11.79	276.48	2.05	-9.74
CC[C@@H]1CCO[C@@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744327	0	32	0.0	-10.09	257.72	2.31	-7.78
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1CCCO1	REAL250004744328	0	35	0.0	-7.75	284.40	2.22	-5.53
CN(C(=O)C1=NOC2=C1COCC2)S(=O)(=O)C(F)F	REAL250004744329	0	29	0.0	-14.65	262.35	1.77	-12.88
CN(C(=O)C1=CN(C2CC2)N=N1)S(=O)(=O)C(F)F	REAL250004744330	0	28	0.0	-12.52	261.12	2.02	-10.50
CN(C(=O)COCC(F)F)S(=O)(=O)C(F)F	REAL250004744331	0	25	0.0	-16.82	241.02	1.20	-15.62
CN(C(=O)[C@@H]1C[C@H]1OC(C)(C)C)S(=O)(=O)C(F)F	REAL250004744332	0	35	0.0	-14.20	297.71	3.28	-10.92
CN(C(=O)C1=NC=CC=C1F)S(=O)(=O)C(F)F	REAL250004744333	0	24	0.0	-15.40	231.84	2.79	-12.61
CC1=COC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744334	0	25	0.0	-13.97	231.00	2.14	-11.83
COCC(OC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744335	0	29	0.0	-18.31	260.03	0.28	-18.03
CN(C(=O)CC1(C#N)CCOCC1)S(=O)(=O)C(F)F	REAL250004744336	0	33	0.0	-12.63	274.71	1.18	-11.45
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CO1	REAL250004744337	0	31	0.0	-10.13	269.70	2.99	-7.14
CN(C(=O)C1C2CCCCCCC21)S(=O)(=O)C(F)F	REAL250004744338	0	38	0.0	-7.60	283.61	4.68	-2.92
CN(C(=O)C1=CC2=NN=NN2C=C1)S(=O)(=O)C(F)F	REAL250004744339	0	26	0.0	-14.91	247.04	0.68	-14.23
CN(C(=O)C1CCC(C2CC2)CC1)S(=O)(=O)C(F)F	REAL250004744340	0	38	0.0	-16.34	296.60	5.53	-10.81
CCCC(OCC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744341	0	34	0.0	-14.31	290.70	3.53	-10.78
COC1CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744342	0	29	0.0	-9.18	249.17	0.83	-8.35
CCOC(C(=O)N(C)S(=O)(=O)C(F)F)C1CC1	REAL250004744343	0	32	0.0	-9.78	269.61	3.06	-6.72
CSC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744344	0	29	0.0	-10.51	275.61	3.75	-6.76
CN(C(=O)C=CC1=CC=CS1)S(=O)(=O)C(F)F	REAL250004744345	0	26	0.0	-12.06	256.98	4.12	-7.94
CC(C)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744346	0	34	0.0	-15.36	291.51	5.38	-9.98
CN(C(=O)C1=CN(C2CC2)N=C1)S(=O)(=O)C(F)F	REAL250004744347	0	29	0.0	-11.99	259.80	1.90	-10.09
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=NC=C1	REAL250004744348	0	33	0.0	-10.47	281.02	3.01	-7.46
CN(C(=O)CC1=CSC=N1)S(=O)(=O)C(F)F	REAL250004744349	0	24	0.0	-13.44	237.44	0.79	-12.65
CN(C(=O)[C@@H]1COC(=O)N1)S(=O)(=O)C(F)F	REAL250004744350	0	24	0.0	-24.20	228.06	-1.96	-26.16
CN(C(=O)C1CCCC2(CC2)C1)S(=O)(=O)C(F)F	REAL250004744351	0	35	0.0	-11.06	289.04	5.11	-5.95
CCCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744352	0	31	0.0	-11.08	260.06	1.71	-9.37
CC1=CN=CN1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744353	0	28	0.0	-15.18	256.03	3.08	-12.10
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744354	0	32	0.0	-10.63	268.90	2.49	-8.14
CN(C(=O)C1=C(Cl)C=NN1C)S(=O)(=O)C(F)F	REAL250004744355	0	25	0.0	-11.21	243.18	1.26	-9.95
CC1=CC(C)=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744356	0	34	0.0	-10.51	296.94	4.91	-5.60
CCCCC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744357	0	39	0.0	-7.60	295.76	4.29	-3.31
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCC1	REAL250004744358	0	32	0.0	-18.99	269.28	3.04	-15.95
CN(C(=O)[C@H]1[C@@H]2COC[C@@H]21)S(=O)(=O)C(F)F	REAL250004744359	0	27	0.0	-13.16	243.72	1.58	-11.58
CN(C(=O)[C@H]1C[C@H]2C[C@H]2C1)S(=O)(=O)C(F)F	REAL250004744360	0	29	0.0	-11.71	249.04	3.95	-7.76
CN(C(=O)C1CCC2(CC2)CC1)S(=O)(=O)C(F)F	REAL250004744361	0	35	0.0	-16.31	288.79	5.15	-11.16
CN(C(=O)C1=NN(C)C=C1Cl)S(=O)(=O)C(F)F	REAL250004744362	0	25	0.0	-14.75	251.06	2.44	-12.31
CN(C(=O)C1=C(Cl)SC=C1)S(=O)(=O)C(F)F	REAL250004744363	0	22	0.0	-8.94	230.72	2.13	-6.81
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CS1	REAL250004744364	0	29	0.0	-7.95	273.55	3.93	-4.02
CN(C(=O)C1CC2(CC2)C1)S(=O)(=O)C(F)F	REAL250004744365	0	29	0.0	-7.19	246.11	3.10	-4.09
CN(C(=O)CCC1=CN(C)N=N1)S(=O)(=O)C(F)F	REAL250004744366	0	30	0.0	-14.40	272.27	0.87	-13.53
CSC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)O1	REAL250004744367	0	29	0.0	-14.46	278.78	3.63	-10.83
CC1=CC=NN1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744368	0	28	0.0	-15.21	256.09	1.41	-13.80
COC1=NOC(CCC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744369	0	31	0.0	-12.26	283.46	-0.02	-12.28
CN(C(=O)CC1=CC(C2CC2)=NO1)S(=O)(=O)C(F)F	REAL250004744370	0	31	0.0	-13.44	278.32	3.17	-10.27
CN(C(=O)C1=CSC=C1Cl)S(=O)(=O)C(F)F	REAL250004744371	0	22	0.0	-9.27	230.70	2.09	-7.18
CN(C(=O)[C@@H]1C[C@H]1C1CCOCC1)S(=O)(=O)C(F)F	REAL250004744372	0	36	0.0	-18.35	301.51	3.71	-14.64
CCC(CC(=O)N(C)S(=O)(=O)C(F)F)C(C)(C)C	REAL250004744373	0	39	0.0	-7.65	287.73	3.63	-4.02
CCC1=CC=C(F)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744374	0	31	0.0	-8.25	272.52	3.88	-4.37
COCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CS1	REAL250004744375	0	29	0.0	-11.06	273.19	1.28	-9.78
CN(C(=O)C1=CC=C(C(F)F)O1)S(=O)(=O)C(F)F	REAL250004744376	0	25	0.0	-11.60	249.61	3.08	-8.52
CN(C(=O)C1=C(C(F)F)N=CO1)S(=O)(=O)C(F)F	REAL250004744377	0	24	0.0	-15.05	237.40	-0.59	-15.64
CC1=NC=C(C=CC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744378	0	28	0.0	-17.51	274.52	3.02	-14.49
CN(C(=O)C1=CC=NC2=CC=NN21)S(=O)(=O)C(F)F	REAL250004744379	0	27	0.0	-15.73	251.20	1.81	-13.92
CN(C(=O)C1=CN2CCOCC2=N1)S(=O)(=O)C(F)F	REAL250004744380	0	30	0.0	-13.53	268.60	2.22	-11.31
CC1=NOC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744381	0	24	0.0	-10.91	220.26	0.64	-10.27
CCC1=NOC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744382	0	27	0.0	-11.96	248.25	1.47	-10.49
CN(C(=O)[C@@H]1C[C@H]1C1=CC=CO1)S(=O)(=O)C(F)F	REAL250004744383	0	29	0.0	-16.11	269.69	4.09	-12.02
CN(C(=O)[C@H]1CC[C@@H](C(N)=O)O1)S(=O)(=O)C(F)F	REAL250004744384	0	30	0.0	-28.32	269.03	-0.78	-29.10
CCC(NC(C)=O)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744385	0	31	0.0	-15.23	266.06	0.38	-14.85
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(F)=C1F	REAL250004744386	0	28	0.0	-11.97	258.54	3.36	-8.61
CN(C(=O)[C@H]1CCC(=O)O1)S(=O)(=O)C(F)F	REAL250004744387	0	25	0.0	-22.39	234.27	2.35	-20.04
CN(C(=O)C1COC(=O)N1C)S(=O)(=O)C(F)F	REAL250004744388	0	27	0.0	-28.24	249.51	0.72	-27.52
CN(C(=O)C1=NC=C2C=CC=CN21)S(=O)(=O)C(F)F	REAL250004744389	0	28	0.0	-13.93	257.59	4.90	-9.03
CC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744390	0	28	0.0	-10.94	259.17	3.74	-7.20
CC1OC(C)C(C(=O)N(C)S(=O)(=O)C(F)F)C1C	REAL250004744391	0	35	0.0	-9.38	280.79	1.88	-7.50
CN(C(=O)CN1CC(=O)N(C)C1=O)S(=O)(=O)C(F)F	REAL250004744392	0	30	0.0	-15.44	274.01	0.37	-15.07
CSC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CO1	REAL250004744393	0	26	0.0	-15.20	255.97	2.83	-12.37
CN(C(=O)C1=COC(C(F)F)=C1)S(=O)(=O)C(F)F	REAL250004744394	0	25	0.0	-10.32	243.07	1.84	-8.48
CN(C(=O)C1CC(C2CC2)C1)S(=O)(=O)C(F)F	REAL250004744395	0	32	0.0	-16.99	275.39	4.87	-12.12
CN(C(=O)[C@@H]1C[C@H]1C1=CSC=C1)S(=O)(=O)C(F)F	REAL250004744396	0	29	0.0	-8.51	274.09	3.96	-4.55
CC1C(C(=O)N(C)S(=O)(=O)C(F)F)C1C1CC1	REAL250004744397	0	32	0.0	-11.30	276.20	4.90	-6.40
CN(C(=O)C1CCCC12CC2)S(=O)(=O)C(F)F	REAL250004744398	0	32	0.0	-10.95	267.57	4.30	-6.65
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744399	0	31	0.0	-10.31	270.92	0.60	-9.71
COCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744400	0	32	0.0	-13.62	284.93	0.28	-13.34
CN(C(=O)C1=CC=CN=N1)S(=O)(=O)C(F)F	REAL250004744401	0	23	0.0	-15.16	222.81	1.31	-13.85
CC1CC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)O1	REAL250004744402	0	32	0.0	-8.34	263.16	1.13	-7.21
CN(C(=O)C1CC2CC1C1CC12)S(=O)(=O)C(F)F	REAL250004744403	0	33	0.0	-12.72	257.21	4.45	-8.27
CCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=N1	REAL250004744404	0	31	0.0	-13.63	275.06	1.70	-11.93
CC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C(C)(C)C	REAL250004744405	0	39	0.0	-8.00	282.72	3.64	-4.36
COC1=CN=C(C(=O)N(C)S(=O)(=O)C(F)F)C(F)=C1	REAL250004744406	0	28	0.0	-14.02	261.34	2.07	-11.95
CC1=NN(CC(C)C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004744407	0	34	0.0	-13.42	297.96	3.57	-9.85
CC1=CN=C(F)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744408	0	27	0.0	-21.91	251.81	2.24	-19.67
CC1=CC(F)=NC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744409	0	27	0.0	-10.01	250.12	1.19	-8.82
CCOC1CC2(CC2C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744410	0	36	0.0	-10.05	309.47	3.32	-6.73
CN(C(=O)C1=COC(C#N)=C1)S(=O)(=O)C(F)F	REAL250004744411	0	23	0.0	-17.57	231.11	2.01	-15.56
CN(C(=O)C1=CN(C(F)F)N=C1)S(=O)(=O)C(F)F	REAL250004744412	0	25	0.0	-12.70	242.75	0.52	-12.18
CCCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744413	0	31	0.0	-10.29	285.53	4.72	-5.57
CCOCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744414	0	37	0.0	-11.12	313.40	2.89	-8.23
CN(C(=O)C1=NC=C2CCCCN21)S(=O)(=O)C(F)F	REAL250004744415	0	32	0.0	-14.19	274.68	4.46	-9.73
CC1=CON=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744416	0	24	0.0	-11.52	228.19	2.01	-9.51
CN(C(=O)C1CCC12CCOCC2)S(=O)(=O)C(F)F	REAL250004744417	0	36	0.0	-8.61	282.14	2.16	-6.45
CN(C(=O)C1=CN2C=CN=C2N=C1)S(=O)(=O)C(F)F	REAL250004744418	0	27	0.0	-18.37	251.79	3.58	-14.79
CCOC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCCC1	REAL250004744419	0	38	0.0	-9.29	301.20	3.49	-5.80
CC1CC1C1CC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744420	0	32	0.0	-8.56	268.07	3.88	-4.68
CCN1N=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744421	0	31	0.0	-16.59	270.61	2.42	-14.17
CN(C(=O)C1=CN(CC2CC2)N=C1)S(=O)(=O)C(F)F	REAL250004744422	0	32	0.0	-13.56	285.57	3.70	-9.86
CN(C(=O)C1=CN=C2C=CNC2=C1)S(=O)(=O)C(F)F	REAL250004744423	0	28	0.0	-15.10	253.01	0.64	-14.46
CCC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)N=C1	REAL250004744424	0	33	0.0	-13.73	290.32	3.41	-10.32
CN(C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21)S(=O)(=O)C(F)F	REAL250004744425	0	33	0.0	-15.55	270.35	3.03	-12.52
CSC1=NC=CN=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744426	0	27	0.0	-17.38	261.42	2.02	-15.36
CN(C(=O)C1=NN(C)N=N1)S(=O)(=O)C(F)F	REAL250004744427	0	23	0.0	-16.51	226.09	-0.16	-16.67
CN(C(=O)C1=CN=C(C2CC2)O1)S(=O)(=O)C(F)F	REAL250004744428	0	28	0.0	-7.88	255.75	0.77	-7.11
CC1=NC=C(CC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744429	0	27	0.0	-13.81	248.64	-0.91	-14.72
CN(C(=O)CC1CCN(C)C1=O)S(=O)(=O)C(F)F	REAL250004744430	0	32	0.0	-19.04	273.81	2.60	-16.44
CC1=CC(C)=C(CC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744431	0	31	0.0	-10.43	279.05	3.90	-6.53
CC1=COC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744432	0	25	0.0	-11.55	236.78	2.62	-8.93
CN(C(=O)C=CC1=CC=CC=C1F)S(=O)(=O)C(F)F	REAL250004744433	0	29	0.0	-16.37	272.38	5.06	-11.31
CN(C(=O)C=CC1=CC=C(F)C=C1)S(=O)(=O)C(F)F	REAL250004744434	0	29	0.0	-14.51	273.25	5.10	-9.41
CN(C(=O)C1=CC=CN2N=CC=C12)S(=O)(=O)C(F)F	REAL250004744435	0	28	0.0	-14.64	256.25	2.40	-12.24
CN(C(=O)CC1CCNC1=O)S(=O)(=O)C(F)F	REAL250004744436	0	29	0.0	-18.86	252.84	0.28	-18.58
CN(C(=O)C1CNC(=O)N1C)S(=O)(=O)C(F)F	REAL250004744437	0	28	0.0	-27.70	252.69	-0.82	-28.52
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)NC=N1	REAL250004744438	0	25	0.0	-13.26	228.50	0.93	-12.33
CN(C(=O)C1=CC(=O)N(C)C=N1)S(=O)(=O)C(F)F	REAL250004744439	0	27	0.0	-20.72	252.55	3.07	-17.65
CCCC(CC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744440	0	33	0.0	-16.49	270.72	3.90	-12.59
CN(C(=O)C1C2(CC2)C12CC2)S(=O)(=O)C(F)F	REAL250004744441	0	30	0.0	-9.19	271.78	4.36	-4.83
CN(C(=O)CC1CCC(C)(C)CO1)S(=O)(=O)C(F)F	REAL250004744442	0	38	0.0	-9.72	302.02	3.62	-6.10
CN(C(=O)CC(C)(C)CC(F)F)S(=O)(=O)C(F)F	REAL250004744443	0	33	0.0	-9.97	271.23	3.14	-6.83
CN(C(=O)C1CCC=CCC1)S(=O)(=O)C(F)F	REAL250004744444	0	32	0.0	-12.83	262.91	4.24	-8.59
CCN1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744445	0	32	0.0	-10.69	276.59	3.54	-7.15
CC(C)N1C(=O)CC[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744446	0	35	0.0	-23.93	293.07	2.82	-21.11
CN(C(=O)C1=COC(C(C)(C)C)=N1)S(=O)(=O)C(F)F	REAL250004744447	0	33	0.0	-10.60	292.99	2.08	-8.52
CN(C(=O)C[C@@H]1C[C@H]1C1CC1)S(=O)(=O)C(F)F	REAL250004744448	0	32	0.0	-8.84	275.73	4.31	-4.53
C=CC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744449	0	31	0.0	-8.02	252.92	2.79	-5.23
CN(C(=O)CCC1CC(C)(C)CO1)S(=O)(=O)C(F)F	REAL250004744450	0	38	0.0	-9.83	309.59	2.73	-7.10
CN(C(=O)C12CC(C(C)(C)C)(C1)C2)S(=O)(=O)C(F)F	REAL250004744451	0	38	0.0	-15.13	312.68	5.59	-9.54
CC1COC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744452	0	29	0.0	-9.67	240.31	1.64	-8.03
CN(C(=O)C1CC2CCC(C1)S2)S(=O)(=O)C(F)F	REAL250004744453	0	33	0.0	-20.36	273.08	4.42	-15.94
CC(C)CN1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744454	0	34	0.0	-16.63	298.91	4.38	-12.25
CN(C(=O)CC1CC(C)(C)CO1)S(=O)(=O)C(F)F	REAL250004744455	0	35	0.0	-11.33	290.52	2.65	-8.68
CN(C(=O)C1CCCC(=O)N1C)S(=O)(=O)C(F)F	REAL250004744456	0	32	0.0	-19.80	272.87	1.93	-17.87
CN(C(=O)CNC(=O)N1CCCC1)S(=O)(=O)C(F)F	REAL250004744457	0	34	0.0	-12.85	292.49	0.22	-12.63
CN(C(=O)CC1CCC2(CCC2)O1)S(=O)(=O)C(F)F	REAL250004744458	0	36	0.0	-10.27	298.39	3.37	-6.90
C=C1CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744459	0	32	0.0	-16.55	269.85	4.28	-12.27
CN(C(=O)C1CCOC2(CCC2)C1)S(=O)(=O)C(F)F	REAL250004744460	0	36	0.0	-13.55	291.99	3.27	-10.28
CN(C(=O)C1CCC=CCCC1)S(=O)(=O)C(F)F	REAL250004744461	0	35	0.0	-14.72	273.58	4.63	-10.09
CN(C(=O)C1=C2CCCC2=NN1C)S(=O)(=O)C(F)F	REAL250004744462	0	32	0.0	-10.75	275.57	2.54	-8.21
CN(C(=O)C1=CC=NN1C1CC1)S(=O)(=O)C(F)F	REAL250004744463	0	29	0.0	-13.32	267.54	2.22	-11.10
CC1=CN=C(F)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744464	0	27	0.0	-12.07	244.69	1.28	-10.79
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCCO1	REAL250004744465	0	32	0.0	-18.55	267.38	2.27	-16.28
CC1=NC(C)=C(CC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744466	0	30	0.0	-12.43	276.28	1.95	-10.48
CN(C(=O)COCC1=CC=CC=N1)S(=O)(=O)C(F)F	REAL250004744467	0	31	0.0	-12.74	281.35	2.30	-10.44
COC(=O)[C@@H]1C[C@@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744468	0	28	0.0	-15.34	257.54	2.96	-12.38
CN(C(=O)[C@H]1CC[C@@H](C(N)=O)C1)S(=O)(=O)C(F)F	REAL250004744469	0	32	0.0	-27.73	275.84	-0.12	-27.85
C[C@@H]1CC=CC[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744470	0	32	0.0	-7.81	262.24	3.50	-4.31
C#CCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744471	0	24	0.0	-12.06	244.42	2.50	-9.56
CC(=O)C1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744472	0	29	0.0	-12.42	263.20	1.31	-11.11
CN(C(=O)C1=NC=CC=N1)S(=O)(=O)C(F)F	REAL250004744473	0	23	0.0	-19.86	223.75	1.95	-17.91
CN(C(=O)C1C2CCC(=O)C21)S(=O)(=O)C(F)F	REAL250004744474	0	28	0.0	-14.30	241.49	2.15	-12.15
COC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744475	0	29	0.0	-20.54	266.14	-0.71	-21.25
CCOC1C(C)C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744476	0	32	0.0	-9.62	279.47	2.06	-7.56
CN(C(=O)C1=CN(C)C(=O)N1C)S(=O)(=O)C(F)F	REAL250004744477	0	29	0.0	-17.31	264.21	1.48	-15.83
CN(C(=O)CC1=CON=C1)S(=O)(=O)C(F)F	REAL250004744478	0	24	0.0	-12.44	226.21	0.89	-11.55
CN(C(=O)CCN1C=NN=N1)S(=O)(=O)C(F)F	REAL250004744479	0	26	0.0	-16.32	245.02	0.76	-15.56
CN(C(=O)C=CC1=CN(C)C=N1)S(=O)(=O)C(F)F	REAL250004744480	0	29	0.0	-18.94	271.78	4.48	-14.46
CN(C(=O)CC1CC=CCC1)S(=O)(=O)C(F)F	REAL250004744481	0	32	0.0	-8.33	262.94	3.70	-4.63
CC(C)C1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004744482	0	38	0.0	-13.79	307.33	3.58	-10.21
CN(C(=O)CC1CCCC1(F)F)S(=O)(=O)C(F)F	REAL250004744483	0	31	0.0	-9.31	265.16	3.26	-6.05
CN(C(=O)CC1CCC(C2CC2)O1)S(=O)(=O)C(F)F	REAL250004744484	0	36	0.0	-10.19	300.20	3.55	-6.64
CN(C(=O)C1CC[C@@H]2C[C@@H]2CC1)S(=O)(=O)C(F)F	REAL250004744485	0	35	0.0	-16.13	271.46	4.70	-11.43
CC1=CC=C(C#N)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744486	0	29	0.0	-10.66	268.85	3.48	-7.18
CC1=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004744487	0	27	0.0	-16.17	249.44	1.72	-14.45
COC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CN=C1F	REAL250004744488	0	28	0.0	-14.54	260.60	0.19	-14.35
CC1=CC(Cl)=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744489	0	27	0.0	-9.81	265.91	3.80	-6.01
CC1=NOC(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744490	0	27	0.0	-14.11	248.02	1.67	-12.44
C=CC(CC)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744491	0	31	0.0	-8.38	261.17	3.02	-5.36
CN(C(=O)[C@@H]1C[C@H]1C1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004744492	0	32	0.0	-12.31	285.08	2.54	-9.77
CN(C(=O)C1=CC2=CC=CN2C=N1)S(=O)(=O)C(F)F	REAL250004744493	0	28	0.0	-18.00	260.11	6.01	-11.99
C=CC1(CC(=O)N(C)S(=O)(=O)C(F)F)CCCCC1	REAL250004744494	0	38	0.0	-7.58	287.58	4.31	-3.27
CC(C)N1C=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744495	0	34	0.0	-13.95	293.30	2.67	-11.28
CN(C(=O)C1=CN(C2CCC2)N=C1)S(=O)(=O)C(F)F	REAL250004744496	0	32	0.0	-16.63	276.94	3.20	-13.43
CN(C(=O)C1=CC2=NC=CC=C2O1)S(=O)(=O)C(F)F	REAL250004744497	0	27	0.0	-17.36	257.33	2.51	-14.85
CN(C(=O)C1=CC=NN1C1CCC1)S(=O)(=O)C(F)F	REAL250004744498	0	32	0.0	-11.59	265.16	2.29	-9.30
CC1=C(C=CC(=O)N(C)S(=O)(=O)C(F)F)SC=N1	REAL250004744499	0	28	0.0	-17.59	272.04	2.84	-14.75
CN(C(=O)C1=CC=CC2=C1OCC2)S(=O)(=O)C(F)F	REAL250004744500	0	30	0.0	-20.59	265.69	3.48	-17.11
CC1=CC(CCC(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004744501	0	30	0.0	-10.55	272.43	2.52	-8.03
CC(C)N1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744502	0	36	0.0	-7.71	275.11	0.85	-6.86
CN(C(=O)C=CC1=CN=CC(F)=C1)S(=O)(=O)C(F)F	REAL250004744503	0	28	0.0	-15.04	268.15	3.32	-11.72
CC[C@@H]1OCC[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744504	0	32	0.0	-13.04	272.46	2.27	-10.77
CC1=CC=CC=C1C(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744505	0	34	0.0	-17.95	289.36	5.35	-12.60
COC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NC=N1	REAL250004744506	0	27	0.0	-14.67	255.10	1.05	-13.62
COC1=NC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744507	0	27	0.0	-11.82	254.51	-0.29	-12.11
CN(C(=O)[C@@H]1CSCC(=O)N1)S(=O)(=O)C(F)F	REAL250004744508	0	27	0.0	-21.19	254.27	0.00	-21.19
CN(C(=O)CC(C)(C)C(F)F)S(=O)(=O)C(F)F	REAL250004744509	0	30	0.0	-10.91	257.29	2.65	-8.26
CN(C(=O)[C@H]1CCC(=O)N1C)S(=O)(=O)C(F)F	REAL250004744510	0	29	0.0	-13.34	251.50	0.58	-12.76
CN(C(=O)C1=CC=C(F)O1)S(=O)(=O)C(F)F	REAL250004744511	0	22	0.0	-9.68	220.98	2.08	-7.60
CN(C(=O)C1CCCCC1F)S(=O)(=O)C(F)F	REAL250004744512	0	31	0.0	-7.41	251.84	3.02	-4.39
CC1=CN=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=C1	REAL250004744513	0	30	0.0	-8.87	267.35	2.32	-6.55
CN(C(=O)C1=C2C=COC2=CC=N1)S(=O)(=O)C(F)F	REAL250004744514	0	27	0.0	-14.11	252.54	3.05	-11.06
CC1=CN=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C	REAL250004744515	0	30	0.0	-11.12	266.28	3.93	-7.19
CN(C(=O)C1=CN2CCCCC2=N1)S(=O)(=O)C(F)F	REAL250004744516	0	32	0.0	-13.07	277.53	4.62	-8.45
CN(C(=O)C1=CC(C2CC2)=NN1C)S(=O)(=O)C(F)F	REAL250004744517	0	32	0.0	-13.57	287.56	2.59	-10.98
CN(C(=O)CC1CCCOCC1)S(=O)(=O)C(F)F	REAL250004744518	0	35	0.0	-9.10	273.78	1.81	-7.29
C=CCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744519	0	29	0.0	-11.93	264.49	1.80	-10.13
CN(C(=O)CC1=CN(C)N=N1)S(=O)(=O)C(F)F	REAL250004744520	0	27	0.0	-21.95	249.31	0.07	-21.88
CC1=NOC(CCC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744521	0	30	0.0	-11.60	272.45	2.57	-9.03
CN(C(=O)CC1C(C)(C)C1(C)C)S(=O)(=O)C(F)F	REAL250004744522	0	37	0.0	-8.32	294.11	4.12	-4.20
CN(C(=O)C1CC2(C1)CC(C)(C)C2)S(=O)(=O)C(F)F	REAL250004744523	0	38	0.0	-7.77	303.31	4.67	-3.10
C[C@@H]1C[C@H](C(=O)N(C)S(=O)(=O)C(F)F)CC(C)(C)C1	REAL250004744524	0	40	0.0	-7.50	305.05	4.55	-2.95
CC(C)CC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744525	0	39	0.0	-8.34	290.34	3.79	-4.55
CN(C(=O)C1C2CCC(C2)C1(C)C)S(=O)(=O)C(F)F	REAL250004744526	0	38	0.0	-7.04	276.05	4.00	-3.04
C[C@@H](C(=O)N(C)S(=O)(=O)C(F)F)N1C=NN=N1	REAL250004744527	0	26	0.0	-26.51	240.70	1.10	-25.41
CNC(=O)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744528	0	28	0.0	-12.81	253.09	-1.06	-13.87
C=C(F)C1(CC(=O)N(C)S(=O)(=O)C(F)F)CCC1	REAL250004744529	0	32	0.0	-8.32	269.50	3.51	-4.81
CN(C(=O)C1=CC=C(C#N)C=C1F)S(=O)(=O)C(F)F	REAL250004744530	0	26	0.0	-13.89	255.85	3.01	-10.88
CN(C(=O)C1=CC=NC(C(N)=O)=C1)S(=O)(=O)C(F)F	REAL250004744531	0	28	0.0	-17.22	258.76	-2.22	-19.44
CN(C(=O)C1=CC(C(N)=O)=CC=N1)S(=O)(=O)C(F)F	REAL250004744532	0	28	0.0	-20.72	262.65	-0.46	-21.18
CN(C(=O)COC1(C)CCCC1)S(=O)(=O)C(F)F	REAL250004744533	0	35	0.0	-10.36	287.02	3.32	-7.04
CN(C(=O)CCC1CC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004744534	0	31	0.0	-11.21	277.02	3.62	-7.59
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1F	REAL250004744535	0	27	0.0	-13.46	254.52	3.35	-10.11
CN(C(=O)[C@@H]1[C@H]2CCCO[C@H]21)S(=O)(=O)C(F)F	REAL250004744536	0	30	0.0	-9.68	258.42	1.48	-8.20
CN(C(=O)CCC1CC1(C)C)S(=O)(=O)C(F)F	REAL250004744537	0	34	0.0	-8.63	287.21	4.08	-4.55
CN(C(=O)COC1=CC=C(F)C=N1)S(=O)(=O)C(F)F	REAL250004744538	0	28	0.0	-11.95	264.06	0.93	-11.02
CN(C(=O)C1CCOC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004744539	0	35	0.0	-13.09	281.84	2.57	-10.52
CN(C(=O)CCCCC(F)(F)F)S(=O)(=O)C(F)F	REAL250004744540	0	30	0.0	-10.94	276.00	3.24	-7.70
CN(C(=O)[C@H]1C[C@@H](OC(F)F)C1)S(=O)(=O)C(F)F	REAL250004744541	0	29	0.0	-19.00	269.13	2.08	-16.92
COC1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744542	0	32	0.0	-9.44	260.55	2.93	-6.51
CN(C(=O)C1CC2CCCC21)S(=O)(=O)C(F)F	REAL250004744543	0	32	0.0	-6.34	251.30	3.20	-3.14
COC(=O)[C@H]1C[C@@H](C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744544	0	31	0.0	-12.64	271.88	2.44	-10.20
CCC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004744545	0	27	0.0	-14.07	261.23	2.96	-11.11
CN(C(=O)C1CCC2CC2CC1)S(=O)(=O)C(F)F	REAL250004744546	0	35	0.0	-15.91	269.17	4.62	-11.29
CN(C(=O)CC1CCC=CCC1)S(=O)(=O)C(F)F	REAL250004744547	0	35	0.0	-7.94	277.55	4.17	-3.77
CN(C(=O)C1=CCCOCC1)S(=O)(=O)C(F)F	REAL250004744548	0	30	0.0	-9.79	252.30	1.11	-8.68
CN(C(=O)C1=CCCC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004744549	0	35	0.0	-16.06	278.53	4.66	-11.40
CN(C(=O)C=CC1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004744550	0	28	0.0	-14.60	261.72	3.26	-11.34
CN(C(=O)C1=CC=C(C2CC2)O1)S(=O)(=O)C(F)F	REAL250004744551	0	29	0.0	-13.45	267.47	4.31	-9.14
CN(C(=O)CCC1(C)CC1)S(=O)(=O)C(F)F	REAL250004744552	0	31	0.0	-8.53	260.48	3.19	-5.34
CN(C(=O)C1=CN=C2SCCN12)S(=O)(=O)C(F)F	REAL250004744553	0	27	0.0	-17.08	246.34	0.71	-16.37
CN(C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)S(=O)(=O)C(F)F	REAL250004744554	0	33	0.0	-8.73	268.84	4.14	-4.59
CC1CC2CC2CC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744555	0	35	0.0	-11.08	283.87	5.01	-6.07
CN(C(=O)C1=CN(C)C=CC1=O)S(=O)(=O)C(F)F	REAL250004744556	0	28	0.0	-22.56	255.41	1.94	-20.62
CN(C(=O)CC1=NOC(C2CC2)=C1)S(=O)(=O)C(F)F	REAL250004744557	0	31	0.0	-15.20	281.77	3.38	-11.82
CN(C(=O)C=CC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004744558	0	29	0.0	-13.33	266.85	5.03	-8.30
CN(C(=O)C=CC1=CC=CC(F)=C1)S(=O)(=O)C(F)F	REAL250004744559	0	29	0.0	-15.46	273.26	5.10	-10.36
CN(C(=O)COC1CCCCCC1)S(=O)(=O)C(F)F	REAL250004744560	0	38	0.0	-9.94	302.78	4.06	-5.88
CN(C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12)S(=O)(=O)C(F)F	REAL250004744561	0	35	0.0	-6.66	267.00	4.01	-2.65
CC1=NOC=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744562	0	27	0.0	-12.85	246.06	1.42	-11.43
CN(C(=O)C1=CN2CCOCC2=C1)S(=O)(=O)C(F)F	REAL250004744563	0	31	0.0	-13.24	266.93	1.66	-11.58
COC1(CC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744564	0	29	0.0	-11.46	254.55	2.31	-9.15
CN(C(=O)CC1CCC2CC2C1)S(=O)(=O)C(F)F	REAL250004744565	0	35	0.0	-8.48	281.52	4.49	-3.99
CC1=NSC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744566	0	24	0.0	-15.80	237.61	1.69	-14.11
CN(C(=O)C1=C2C=CC=CN2C=N1)S(=O)(=O)C(F)F	REAL250004744567	0	28	0.0	-20.04	258.89	5.73	-14.31
CCOCCOCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744568	0	35	0.0	-10.13	304.49	0.89	-9.24
CN(C(=O)[C@@H]1C[C@H]1C1CCCO1)S(=O)(=O)C(F)F	REAL250004744569	0	33	0.0	-10.85	284.29	3.34	-7.51
CC1=CSC(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744570	0	28	0.0	-10.55	265.99	3.37	-7.18
CN(C(=O)C1CC=CCO1)S(=O)(=O)C(F)F	REAL250004744571	0	27	0.0	-14.37	240.09	2.20	-12.17
CN(C(=O)CC1CC(F)C1)S(=O)(=O)C(F)F	REAL250004744572	0	28	0.0	-10.17	245.76	2.66	-7.51
CN(C(=O)C1CC2(CC2(F)F)C1)S(=O)(=O)C(F)F	REAL250004744573	0	29	0.0	-9.38	260.78	3.53	-5.85
CN(C(=O)C=CC1=NC=CS1)S(=O)(=O)C(F)F	REAL250004744574	0	25	0.0	-15.31	254.91	2.38	-12.93
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C	REAL250004744575	0	32	0.0	-11.14	276.69	2.76	-8.38
COC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CS1	REAL250004744576	0	26	0.0	-14.54	252.22	2.19	-12.35
CN(C(=O)C1C(F)(F)C12CCC2)S(=O)(=O)C(F)F	REAL250004744577	0	29	0.0	-11.02	264.19	3.53	-7.49
C=C(C)CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744578	0	31	0.0	-8.57	268.64	3.29	-5.28
COCC1(CC(=O)N(C)S(=O)(=O)C(F)F)CCCC1	REAL250004744579	0	38	0.0	-6.88	303.09	2.77	-4.11
CN(C)C(=O)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744580	0	31	0.0	-14.18	269.22	0.79	-13.39
CN(C(=O)CCC[N+](=O)[O-])S(=O)(=O)C(F)F	REAL250004744581	0	26	0.0	-13.43	241.62	1.67	-11.76
C[C@H](CC1CCCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744582	0	40	0.0	-16.40	313.08	5.77	-10.63
CC1=CC(COCC(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004744583	0	31	0.0	-13.59	284.78	2.18	-11.41
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=N1	REAL250004744584	0	34	0.0	-20.16	295.34	3.37	-16.79
CCCN1N=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744585	0	34	0.0	-12.93	293.34	3.23	-9.70
CN(C(=O)COCC(F)(F)F)S(=O)(=O)C(F)F	REAL250004744586	0	25	0.0	-13.26	245.25	1.31	-11.95
CCC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744587	0	33	0.0	-8.04	260.21	3.10	-4.94
CN(C(=O)CN1C=C(C#N)C=N1)S(=O)(=O)C(F)F	REAL250004744588	0	26	0.0	-16.67	252.34	1.30	-15.37
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744589	0	31	0.0	-10.32	265.93	3.87	-6.45
CN(C(=O)CCC1=CON=C1)S(=O)(=O)C(F)F	REAL250004744590	0	27	0.0	-13.24	250.43	1.79	-11.45
CN(C(=O)C1C2CCOCC21)S(=O)(=O)C(F)F	REAL250004744591	0	30	0.0	-14.86	260.18	2.35	-12.51
CN(C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1)S(=O)(=O)C(F)F	REAL250004744592	0	31	0.0	-14.98	280.90	4.11	-10.87
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C(C)O1	REAL250004744593	0	31	0.0	-10.09	272.85	2.96	-7.13
CCC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)O1	REAL250004744594	0	31	0.0	-15.34	276.90	3.95	-11.39
CC1OCCC1(F)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744595	0	29	0.0	-6.61	239.16	0.63	-5.98
CN(C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1)S(=O)(=O)C(F)F	REAL250004744596	0	32	0.0	-20.77	289.11	3.54	-17.23
CCC(C)(C)CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744597	0	39	0.0	-8.47	303.48	4.23	-4.24
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)O1	REAL250004744598	0	34	0.0	-9.42	295.33	3.73	-5.69
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC=N1	REAL250004744599	0	27	0.0	-12.79	248.76	-0.07	-12.86
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N=CS1	REAL250004744600	0	24	0.0	-11.15	234.90	2.13	-9.02
CN(C(=O)C1=CSC2=NC=CN12)S(=O)(=O)C(F)F	REAL250004744601	0	25	0.0	-14.06	245.84	2.11	-11.95
CSC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744602	0	31	0.0	-12.14	277.99	3.63	-8.51
CN(C(=O)C1=CN=C(C(N)=O)C=N1)S(=O)(=O)C(F)F	REAL250004744603	0	27	0.0	-11.95	259.55	-2.31	-14.26
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC(C)=N1	REAL250004744604	0	30	0.0	-16.53	267.84	2.87	-13.66
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004744605	0	31	0.0	-19.49	276.31	4.82	-14.67
CN(C(=O)C1CCCC2=NC=NN21)S(=O)(=O)C(F)F	REAL250004744606	0	31	0.0	-13.06	268.37	4.09	-8.97
CCC1=CNC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744607	0	29	0.0	-12.59	254.50	1.98	-10.61
CN(C(=O)C=CC1=CC=C(F)N=C1)S(=O)(=O)C(F)F	REAL250004744608	0	28	0.0	-16.53	268.14	3.21	-13.32
CN(C(=O)C1=CC2=NC=NN2C=C1)S(=O)(=O)C(F)F	REAL250004744609	0	27	0.0	-12.79	252.36	2.98	-9.81
CN(C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2)S(=O)(=O)C(F)F	REAL250004744610	0	33	0.0	-19.04	264.13	2.31	-16.73
CC1=CC=C(Cl)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744611	0	28	0.0	-13.44	268.02	4.65	-8.79
CCC(CCOC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744612	0	34	0.0	-14.79	282.25	2.17	-12.62
CN(C(=O)CC1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004744613	0	28	0.0	-13.38	251.49	1.03	-12.35
CN(C(=O)C1=CC=NN1CCF)S(=O)(=O)C(F)F	REAL250004744614	0	28	0.0	-11.03	245.16	1.09	-9.94
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N=CS1	REAL250004744615	0	27	0.0	-14.46	255.73	2.96	-11.50
CN(C(=O)C1=CN=C2SC=CN12)S(=O)(=O)C(F)F	REAL250004744616	0	25	0.0	-12.83	239.88	1.49	-11.34
CC1=NC=C(CCC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744617	0	30	0.0	-10.92	279.30	2.24	-8.68
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004744618	0	27	0.0	-15.37	232.71	1.69	-13.68
CCCN1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744619	0	31	0.0	-13.15	278.78	3.57	-9.58
CCC(C)N1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744620	0	34	0.0	-11.20	278.27	2.35	-8.85
C[C@H](CC(F)(F)F)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744621	0	27	0.0	-9.06	243.04	2.12	-6.94
CCN1C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744622	0	29	0.0	-12.15	245.22	2.73	-9.42
CN(C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F)S(=O)(=O)C(F)F	REAL250004744623	0	29	0.0	-14.28	262.09	4.12	-10.16
CN(C(=O)C1=CC2=C(CCCC2)O1)S(=O)(=O)C(F)F	REAL250004744624	0	32	0.0	-10.27	277.99	4.66	-5.61
CN(C(=O)CN1CCNC(=O)C1)S(=O)(=O)C(F)F	REAL250004744625	0	31	0.0	-14.15	258.47	-3.53	-17.68
CC1CC(=O)NC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744626	0	29	0.0	-19.39	253.64	-0.31	-19.70
CCC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCC1=O	REAL250004744627	0	36	0.0	-22.49	296.34	4.10	-18.39
CN(C(=O)C1CC2(C1)CCOC2)S(=O)(=O)C(F)F	REAL250004744628	0	33	0.0	-9.11	271.62	1.68	-7.43
CN(C(=O)C1=CC=C2CCCC2=N1)S(=O)(=O)C(F)F	REAL250004744629	0	31	0.0	-10.98	273.28	4.58	-6.40
CN(C(=O)C1=COC2=C1CCCC2)S(=O)(=O)C(F)F	REAL250004744630	0	32	0.0	-13.97	273.60	4.20	-9.77
CCC1(CC)CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744631	0	37	0.0	-7.77	291.04	4.01	-3.76
CN(C(=O)CN1N=CN=N1)S(=O)(=O)C(F)F	REAL250004744632	0	23	0.0	-14.86	224.43	-0.31	-15.17
CN(C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C)S(=O)(=O)C(F)F	REAL250004744633	0	35	0.0	-16.75	282.32	4.82	-11.93
CN(C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1)S(=O)(=O)C(F)F	REAL250004744634	0	31	0.0	-19.47	279.61	3.95	-15.52
CC(C)=CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744635	0	31	0.0	-8.34	263.86	3.29	-5.05
COC1=CC=NC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744636	0	28	0.0	-12.23	253.14	0.06	-12.17
CC(=O)OCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744637	0	30	0.0	-13.24	269.54	2.23	-11.01
CC1=C(C)OC(CCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744638	0	33	0.0	-12.71	294.06	0.52	-12.19
CN(C(=O)C1=CN(C2COC2)N=N1)S(=O)(=O)C(F)F	REAL250004744639	0	29	0.0	-16.33	268.28	-0.36	-16.69
CN(C(=O)C1=NN(CCF)C=C1)S(=O)(=O)C(F)F	REAL250004744640	0	28	0.0	-13.82	263.88	2.95	-10.87
CN(C(=O)CCC1=CC=C(F)N=C1)S(=O)(=O)C(F)F	REAL250004744641	0	30	0.0	-13.22	276.75	2.55	-10.67
CCCC(CC)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744642	0	36	0.0	-7.57	286.36	3.95	-3.62
CN(C(=O)C1=COC2=C1CSC2)S(=O)(=O)C(F)F	REAL250004744643	0	27	0.0	-19.29	260.34	3.29	-16.00
CN(C(=O)C1C(F)(F)C12CC2)S(=O)(=O)C(F)F	REAL250004744644	0	26	0.0	-17.23	252.37	3.84	-13.39
CN(C(=O)C(F)C1=CC=C(F)C=C1)S(=O)(=O)C(F)F	REAL250004744645	0	28	0.0	-15.77	266.98	4.53	-11.24
C=CCOC(=O)NCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744646	0	30	0.0	-12.15	275.49	-0.96	-13.11
COCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC=C1	REAL250004744647	0	29	0.0	-12.24	266.85	1.71	-10.53
CN(C(=O)C1CC2C=CCC(C2)C1)S(=O)(=O)C(F)F	REAL250004744648	0	36	0.0	-7.00	278.98	4.50	-2.50
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744649	0	28	0.0	-12.62	255.14	0.83	-11.79
CN(C(=O)C[C@H]1COC(=O)N1)S(=O)(=O)C(F)F	REAL250004744650	0	27	0.0	-16.54	242.59	-2.10	-18.64
CC1=CNC(CCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744651	0	31	0.0	-13.33	273.91	1.57	-11.76
CN(C(=O)COC1CCCOC1)S(=O)(=O)C(F)F	REAL250004744652	0	33	0.0	-11.08	278.77	1.16	-9.92
CN(C(=O)C1CC(C)(C(C)(C)C)C1)S(=O)(=O)C(F)F	REAL250004744653	0	40	0.0	-15.83	310.36	5.19	-10.64
CC1=CC(CCC(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004744654	0	34	0.0	-13.41	295.76	2.49	-10.92
CN(C(=O)C1=NN(C)C(F)=C1)S(=O)(=O)C(F)F	REAL250004744655	0	25	0.0	-15.01	243.27	1.89	-13.12
CN(C(=O)C1C(C)(C)C1(F)F)S(=O)(=O)C(F)F	REAL250004744656	0	28	0.0	-10.85	253.46	2.73	-8.12
CN(C(=O)C(F)CC1CC1)S(=O)(=O)C(F)F	REAL250004744657	0	28	0.0	-12.13	256.27	3.90	-8.23
CN(C(=O)C1=NC=C(Cl)C=N1)S(=O)(=O)C(F)F	REAL250004744658	0	23	0.0	-11.99	239.59	2.48	-9.51
CN(C(=O)C1COC(=O)N1)S(=O)(=O)C(F)F	REAL250004744659	0	24	0.0	-17.06	223.50	-2.59	-19.65
CN(C(=O)[C@H]1COC(=O)N1)S(=O)(=O)C(F)F	REAL250004744660	0	24	0.0	-16.98	223.76	-2.60	-19.58
CCC(CC(=O)N(C)S(=O)(=O)C(F)F)C1CC1	REAL250004744661	0	34	0.0	-8.38	279.03	3.93	-4.45
CC(=CC1CC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744662	0	29	0.0	-9.19	252.86	3.14	-6.05
CN(C(=O)C1CC2(CC(=O)N2)C1)S(=O)(=O)C(F)F	REAL250004744663	0	30	0.0	-14.36	264.54	-1.44	-15.80
CN(C(=O)C1CCC2=NN=NN2C1)S(=O)(=O)C(F)F	REAL250004744664	0	30	0.0	-20.34	266.08	1.37	-18.97
CN(C(=O)CCOC1CC1)S(=O)(=O)C(F)F	REAL250004744665	0	29	0.0	-9.16	259.97	1.42	-7.74
COCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744666	0	29	0.0	-10.61	256.32	-1.11	-11.72
CN(C(=O)CN1N=NN=C1C1CC1)S(=O)(=O)C(F)F	REAL250004744667	0	30	0.0	-17.43	270.43	1.25	-16.18
CN(C(=O)C=CC1=CC=NC=N1)S(=O)(=O)C(F)F	REAL250004744668	0	27	0.0	-16.93	259.65	3.33	-13.60
CCC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCOCC1	REAL250004744669	0	38	0.0	-8.00	294.77	2.41	-5.59
CN(C(=O)[C@H]1C[C@](O)(C#N)C1)S(=O)(=O)C(F)F	REAL250004744670	0	27	0.0	-12.19	245.18	-1.39	-13.58
CN(C(=O)CCC1CCC(=O)NC1)S(=O)(=O)C(F)F	REAL250004744671	0	35	0.0	-15.69	293.54	0.58	-15.11
CN(C(=O)C(F)CC1CCCC1)S(=O)(=O)C(F)F	REAL250004744672	0	34	0.0	-12.07	288.60	4.94	-7.13
CN(C(=O)C1CC2(C1)CCCO2)S(=O)(=O)C(F)F	REAL250004744673	0	33	0.0	-20.31	279.28	2.76	-17.55
COC1C[C@@H]2CC(C(=O)N(C)S(=O)(=O)C(F)F)C[C@H]12	REAL250004744674	0	36	0.0	-19.35	297.74	3.37	-15.98
CN(C(=O)[C@H]1CCC2=CC=CC=C21)S(=O)(=O)C(F)F	REAL250004744675	0	32	0.0	-11.21	269.19	4.52	-6.69
CN(C(=O)C1CCC2(CCC2)CC1)S(=O)(=O)C(F)F	REAL250004744676	0	38	0.0	-15.83	300.39	5.44	-10.39
COC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC(C)=N1	REAL250004744677	0	31	0.0	-10.82	275.59	0.05	-10.77
COCCC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744678	0	37	0.0	-9.25	294.57	1.97	-7.28
CCSC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744679	0	28	0.0	-13.84	258.54	3.26	-10.58
CN(C(=O)CC1COCCO1)S(=O)(=O)C(F)F	REAL250004744680	0	30	0.0	-10.87	256.34	0.27	-10.60
CN(C(=O)CC(C)(C)C(C)(F)F)S(=O)(=O)C(F)F	REAL250004744681	0	33	0.0	-8.16	270.50	3.08	-5.08
CCC1(C)CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744682	0	34	0.0	-16.12	280.87	4.46	-11.66
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C(F)F	REAL250004744683	0	27	0.0	-10.03	241.19	2.10	-7.93
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)C=N1	REAL250004744684	0	30	0.0	-10.45	263.96	1.96	-8.49
CN(C(=O)C1CCCC2=CC=NN21)S(=O)(=O)C(F)F	REAL250004744685	0	32	0.0	-11.21	273.59	3.39	-7.82
CN(C(=O)C1=CN=C2CCCC2=C1)S(=O)(=O)C(F)F	REAL250004744686	0	31	0.0	-15.54	271.75	3.49	-12.05
CN(C(=O)CC1OCCC1(C)C)S(=O)(=O)C(F)F	REAL250004744687	0	35	0.0	-9.62	280.88	2.20	-7.42
CC1=NN=C(CCC(=O)N(C)S(=O)(=O)C(F)F)N1C	REAL250004744688	0	33	0.0	-18.61	288.00	3.14	-15.47
CCC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=N1	REAL250004744689	0	32	0.0	-11.31	274.16	1.51	-9.80
CN(C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21)S(=O)(=O)C(F)F	REAL250004744690	0	36	0.0	-8.73	277.58	2.27	-6.46
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NC(C)=N1	REAL250004744691	0	29	0.0	-10.89	265.88	3.10	-7.79
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=NS1	REAL250004744692	0	24	0.0	-10.69	228.82	0.84	-9.85
CN(C(=O)C=CC1=CN=CC=N1)S(=O)(=O)C(F)F	REAL250004744693	0	27	0.0	-14.22	259.08	1.66	-12.56
CCCC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004744694	0	30	0.0	-13.75	283.23	3.67	-10.08
CN(C(=O)C1=CN=C(F)C(F)=C1)S(=O)(=O)C(F)F	REAL250004744695	0	24	0.0	-12.64	239.95	1.71	-10.93
CN(C(=O)[C@@H]1CCC2=CC=CC=C21)S(=O)(=O)C(F)F	REAL250004744696	0	32	0.0	-10.02	268.16	4.54	-5.48
COC1=CC=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1F	REAL250004744697	0	28	0.0	-16.06	262.57	2.02	-14.04
CN(C(=O)C1=NN(CC#N)C=C1)S(=O)(=O)C(F)F	REAL250004744698	0	26	0.0	-22.67	256.70	2.55	-20.12
CN(C(=O)C1=CC=C2CCOC2=C1)S(=O)(=O)C(F)F	REAL250004744699	0	30	0.0	-19.26	265.58	3.26	-16.00
CN(C(=O)CC1C[C@@H]2COC[C@H]12)S(=O)(=O)C(F)F	REAL250004744700	0	33	0.0	-10.22	272.67	1.83	-8.39
CN(C(=O)CN1N=NC(C2CC2)=N1)S(=O)(=O)C(F)F	REAL250004744701	0	30	0.0	-14.61	274.99	0.98	-13.63
CCN1C=NC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744702	0	27	0.0	-21.02	252.50	3.75	-17.27
CN(C(=O)C1=CC=NN1CC#N)S(=O)(=O)C(F)F	REAL250004744703	0	26	0.0	-14.84	239.37	0.68	-14.16
CC(C)CC(F)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744704	0	30	0.0	-11.42	263.45	3.58	-7.84
C=C(Cl)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744705	0	25	0.0	-9.84	244.81	2.48	-7.36
CC(CC1CCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744706	0	34	0.0	-12.34	278.97	4.56	-7.78
CN(C(=O)CCCC1CCC1)S(=O)(=O)C(F)F	REAL250004744707	0	34	0.0	-8.69	285.30	4.23	-4.46
CC(CN1C=CN=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744709	0	31	0.0	-12.44	267.80	3.61	-8.83
CN(C(=O)C1=CN=C2OC=CC2=C1)S(=O)(=O)C(F)F	REAL250004744710	0	27	0.0	-15.61	249.16	-0.03	-15.64
C=CCC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744711	0	34	0.0	-8.60	275.83	3.52	-5.08
CCC(CC(=O)N(C)S(=O)(=O)C(F)F)OC	REAL250004744712	0	31	0.0	-10.19	262.31	1.96	-8.23
CN(C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1)S(=O)(=O)C(F)F	REAL250004744713	0	38	0.0	-9.50	306.41	2.94	-6.56
CCC(CC(=O)N(C)S(=O)(=O)C(F)F)C1CCC1	REAL250004744714	0	37	0.0	-7.76	291.39	4.38	-3.38
CC1=NC=CC=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744715	0	31	0.0	-19.78	280.01	3.78	-16.00
CC1=CN=CC=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744716	0	31	0.0	-15.36	279.72	3.80	-11.56
CC(=CC1=CC=CS1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744717	0	29	0.0	-12.93	262.76	4.09	-8.84
CN(C(=O)C1CC2CCC(C2)C1)S(=O)(=O)C(F)F	REAL250004744718	0	35	0.0	-6.70	256.87	3.21	-3.49
CN(C(=O)C1CC(=O)C1(C)C)S(=O)(=O)C(F)F	REAL250004744719	0	30	0.0	-9.82	253.54	2.02	-7.80
CC(C)[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744720	0	31	0.0	-8.58	265.98	3.30	-5.28
CCCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC=N1	REAL250004744721	0	30	0.0	-16.10	271.12	0.70	-15.40
CC1=CC=C(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744722	0	30	0.0	-9.09	268.32	2.38	-6.71
CN(C(=O)[C@H]1C[C@H](N2C=CN=N2)C1)S(=O)(=O)C(F)F	REAL250004744723	0	31	0.0	-13.01	265.57	1.15	-11.86
C=CC1(CC(=O)N(C)S(=O)(=O)C(F)F)CCOCC1	REAL250004744724	0	36	0.0	-8.54	281.71	1.97	-6.57
CN(C(=O)C1=C2C=CNC2=CN=C1)S(=O)(=O)C(F)F	REAL250004744725	0	28	0.0	-13.72	254.98	0.72	-13.00
CN(C(=O)CC1CCCC(C#N)C1)S(=O)(=O)C(F)F	REAL250004744726	0	35	0.0	-18.04	290.65	3.84	-14.20
CN(C(=O)CCC1=NC=C(F)C=N1)S(=O)(=O)C(F)F	REAL250004744727	0	29	0.0	-10.84	269.01	1.56	-9.28
CN(C(=O)[C@@H]1CC=CCC1)S(=O)(=O)C(F)F	REAL250004744728	0	29	0.0	-7.02	238.42	2.91	-4.11
CN(C(=O)CC1CC(=O)C1)S(=O)(=O)C(F)F	REAL250004744729	0	27	0.0	-14.37	244.65	1.75	-12.62
CN(C(=O)C1=CC=CC2=CN=NN21)S(=O)(=O)C(F)F	REAL250004744730	0	27	0.0	-23.56	252.28	1.07	-22.49
CC1=CC=CN=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744731	0	31	0.0	-16.28	282.31	4.05	-12.23
CCC1=CSC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744732	0	28	0.0	-7.85	247.17	2.75	-5.10
CC(C)C1CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744733	0	34	0.0	-8.84	280.84	3.98	-4.86
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NNC1=O	REAL250004744734	0	27	0.0	-12.76	252.28	0.29	-12.47
CN(C(=O)C1=C2C=CC=CN2N=N1)S(=O)(=O)C(F)F	REAL250004744735	0	27	0.0	-15.87	253.91	2.48	-13.39
CC1CCC(CC(=O)N(C)S(=O)(=O)C(F)F)CC1C	REAL250004744736	0	40	0.0	-7.78	309.44	4.86	-2.92
CN(C(=O)CC1=CN=CN=C1)S(=O)(=O)C(F)F	REAL250004744737	0	26	0.0	-13.90	243.76	1.59	-12.31
CN(C(=O)C=CC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004744738	0	29	0.0	-13.33	266.85	5.03	-8.30
CN(C(=O)C1=CSC2=CN=CN21)S(=O)(=O)C(F)F	REAL250004744739	0	25	0.0	-13.44	248.10	3.02	-10.42
CC1=NC(C#N)=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744740	0	28	0.0	-13.72	264.31	1.57	-12.15
CN(C(=O)C1=CN=C(C(C)(C)C)O1)S(=O)(=O)C(F)F	REAL250004744741	0	33	0.0	-11.05	286.91	0.96	-10.09
CN(C(=O)C1=CC2=CC=CC=C2C1)S(=O)(=O)C(F)F	REAL250004744742	0	30	0.0	-12.91	266.86	5.28	-7.63
CN(C(=O)C1CC(C)(F)C1)S(=O)(=O)C(F)F	REAL250004744743	0	28	0.0	-8.26	240.16	2.37	-5.89
CN(C(=O)C1=CN=CN(C)C1=O)S(=O)(=O)C(F)F	REAL250004744744	0	27	0.0	-18.56	248.70	1.22	-17.34
C=CCCC(CC(C)C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744745	0	40	0.0	-7.05	314.84	4.89	-2.16
C=CCC(CC(C)C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744746	0	37	0.0	-16.15	301.26	4.89	-11.26
CC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744747	0	29	0.0	-10.41	241.40	1.85	-8.56
CN(C(=O)C1=CN=C2N=CC=CN12)S(=O)(=O)C(F)F	REAL250004744748	0	27	0.0	-16.34	243.09	3.07	-13.27
C#CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744749	0	27	0.0	-18.69	256.18	4.55	-14.14
C[C@@H](C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004744750	0	31	0.0	-18.63	275.51	4.76	-13.87
CN(C(=O)C1CC2(CC2F)C1)S(=O)(=O)C(F)F	REAL250004744751	0	29	0.0	-17.41	262.44	4.17	-13.24
CN(C(=O)C1=NN2CC(F)CC2=C1)S(=O)(=O)C(F)F	REAL250004744752	0	29	0.0	-19.38	267.13	2.86	-16.52
CC1=CC=CC([C@@H](C)C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744753	0	34	0.0	-17.97	290.26	5.35	-12.62
COC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744754	0	31	0.0	-9.79	275.33	-0.25	-10.04
CN(C(=O)C[C@@H]1CC=CCC1)S(=O)(=O)C(F)F	REAL250004744755	0	32	0.0	-8.20	262.32	3.72	-4.48
COCCOCC=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744756	0	33	0.0	-16.61	299.45	1.36	-15.25
CC1=CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744757	0	32	0.0	-11.14	269.14	4.35	-6.79
CC[C@H](CC(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744758	0	36	0.0	-7.52	279.84	3.48	-4.04
CC1=C(CC(=O)N(C)S(=O)(=O)C(F)F)SC=C1	REAL250004744759	0	28	0.0	-10.16	257.70	3.10	-7.06
CN(C(=O)CC12CC(C1)C2)S(=O)(=O)C(F)F	REAL250004744760	0	29	0.0	-8.85	247.81	3.32	-5.53
CCC(C(=O)N(C)S(=O)(=O)C(F)F)N1C=NC=N1	REAL250004744761	0	30	0.0	-16.06	265.64	3.96	-12.10
CC1=NN(CC(=O)N(C)S(=O)(=O)C(F)F)C(C)=C1C	REAL250004744762	0	34	0.0	-16.05	291.92	2.41	-13.64
CC(=O)C1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004744763	0	26	0.0	-17.79	262.69	2.07	-15.72
CN(C(=O)C=CC1CCCO1)S(=O)(=O)C(F)F	REAL250004744764	0	30	0.0	-18.49	267.52	2.41	-16.08
CCC=CC=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744765	0	29	0.0	-15.95	267.81	4.32	-11.63
CN(C(=O)C1=CN2N=CC=C2C=C1)S(=O)(=O)C(F)F	REAL250004744766	0	28	0.0	-11.11	257.51	2.28	-8.83
CN(C(=O)C1CCCC2=NN=CN21)S(=O)(=O)C(F)F	REAL250004744767	0	31	0.0	-16.00	262.07	3.40	-12.60
CN(C(=O)CC1CCCC(C)(C)O1)S(=O)(=O)C(F)F	REAL250004744768	0	38	0.0	-8.94	303.07	3.43	-5.51
CCN1C(=O)CCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744769	0	32	0.0	-22.29	281.67	2.79	-19.50
CN(C(=O)CC1CC=CC1)S(=O)(=O)C(F)F	REAL250004744770	0	29	0.0	-9.53	249.21	3.06	-6.47
CN(C(=O)C1=CC=NC2=C1CCC2)S(=O)(=O)C(F)F	REAL250004744771	0	31	0.0	-11.68	268.82	2.59	-9.09
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CN=C1	REAL250004744772	0	31	0.0	-17.56	279.93	2.15	-15.41
CN(C(=O)CCC1=CC=CC(=O)N1)S(=O)(=O)C(F)F	REAL250004744773	0	31	0.0	-16.74	277.25	1.09	-15.65
CCC1=C(C)SC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744774	0	31	0.0	-8.70	278.33	3.64	-5.06
CN(C(=O)C1CCOC(=O)CC1)S(=O)(=O)C(F)F	REAL250004744775	0	31	0.0	-21.96	263.78	2.95	-19.01
CN(C(=O)CCCCCF)S(=O)(=O)C(F)F	REAL250004744776	0	30	0.0	-11.29	264.46	2.99	-8.30
CCN1N=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744777	0	30	0.0	-11.87	269.74	1.79	-10.08
CN(C(=O)C1CC(=O)CO1)S(=O)(=O)C(F)F	REAL250004744778	0	25	0.0	-11.25	222.63	0.09	-11.16
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CN(C)C1=O	REAL250004744779	0	31	0.0	-17.21	275.51	2.92	-14.29
CC1=NN=NN1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744780	0	26	0.0	-17.88	238.98	-0.24	-18.12
CN(C(=O)CC1CC(C(F)F)C1)S(=O)(=O)C(F)F	REAL250004744781	0	31	0.0	-10.10	273.07	3.46	-6.64
CN(C(=O)CC1=CN=NN1C)S(=O)(=O)C(F)F	REAL250004744782	0	27	0.0	-17.41	248.49	-0.09	-17.50
CN(C(=O)[C@]12C[C@H]1[C@H](F)C2)S(=O)(=O)C(F)F	REAL250004744783	0	26	0.0	-19.30	241.11	3.46	-15.84
CN(C(=O)C1=NC=C(F)C=N1)S(=O)(=O)C(F)F	REAL250004744784	0	23	0.0	-16.31	229.01	2.05	-14.26
CN(C(=O)C1=CC=NN1CC1CC1)S(=O)(=O)C(F)F	REAL250004744785	0	32	0.0	-8.60	273.09	2.67	-5.93
CN(C(=O)C1CCOCC1(C)C)S(=O)(=O)C(F)F	REAL250004744786	0	35	0.0	-12.42	274.55	2.24	-10.18
CN(C(=O)C1=CC=CC2=NN=CN21)S(=O)(=O)C(F)F	REAL250004744787	0	27	0.0	-17.75	249.58	3.02	-14.73
CN(C(=O)C1CCC(F)(F)CO1)S(=O)(=O)C(F)F	REAL250004744788	0	29	0.0	-19.79	258.79	2.46	-17.33
CN(C(=O)CC1OCCCC1(C)C)S(=O)(=O)C(F)F	REAL250004744789	0	38	0.0	-10.21	294.72	3.34	-6.87
CC1=NN(CC(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744790	0	26	0.0	-14.54	243.53	-0.53	-15.07
CN(C(=O)C1=CC=C2C=COC2=C1)S(=O)(=O)C(F)F	REAL250004744791	0	28	0.0	-12.15	254.89	3.06	-9.09
CC1=C(C)NC(=O)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744792	0	31	0.0	-21.36	274.24	1.64	-19.72
CCN1N=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C	REAL250004744793	0	31	0.0	-16.60	277.44	3.33	-13.27
CN(C(=O)CC1CC2CC2C1)S(=O)(=O)C(F)F	REAL250004744794	0	32	0.0	-8.29	265.32	3.89	-4.40
CCCN1C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744795	0	32	0.0	-9.15	267.91	3.61	-5.54
CN(C(=O)C1=CN2N=NC=C2C=C1)S(=O)(=O)C(F)F	REAL250004744796	0	27	0.0	-24.44	251.26	1.92	-22.52
CN(C(=O)CCNC1=CN=CN=C1)S(=O)(=O)C(F)F	REAL250004744797	0	31	0.0	-13.73	279.00	0.56	-13.17
CN(C(=O)CC1CC2(CCC2)C1)S(=O)(=O)C(F)F	REAL250004744798	0	35	0.0	-8.63	290.99	4.52	-4.11
CN(C(=O)C1CCC2=CC=NN2C1)S(=O)(=O)C(F)F	REAL250004744799	0	32	0.0	-13.96	276.77	2.84	-11.12
CN(C(=O)COC1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004744800	0	29	0.0	-13.99	267.82	1.28	-12.71
CN(C(=O)C=CC1=CC=NC=C1)S(=O)(=O)C(F)F	REAL250004744801	0	28	0.0	-15.55	261.89	3.28	-12.27
CN(C(=O)C1CC(=O)CC12CCC2)S(=O)(=O)C(F)F	REAL250004744802	0	34	0.0	-17.78	280.94	3.87	-13.91
CN(C(=O)C1CC2=CC=CN=C2C1)S(=O)(=O)C(F)F	REAL250004744803	0	31	0.0	-22.96	274.84	3.69	-19.27
CN(C(=O)C1COC(=O)O1)S(=O)(=O)C(F)F	REAL250004744804	0	23	0.0	-25.16	224.68	1.50	-23.66
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCOC1	REAL250004744805	0	32	0.0	-13.00	267.13	1.89	-11.11
CN(C(=O)[C@@H]1CC[C@@H]2C[C@@H]21)S(=O)(=O)C(F)F	REAL250004744806	0	29	0.0	-7.68	233.43	2.76	-4.92
CN(C(=O)C1COC2COCC21)S(=O)(=O)C(F)F	REAL250004744807	0	31	0.0	-8.94	251.71	-0.88	-9.82
CC1=CC=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744808	0	27	0.0	-15.23	249.25	3.44	-11.79
CC1CCOC1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744809	0	32	0.0	-9.93	267.98	1.77	-8.16
COC1CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1(C)C	REAL250004744810	0	38	0.0	-8.90	308.49	2.66	-6.24
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004744811	0	28	0.0	-13.28	255.45	2.41	-10.87
C=C1CC2(C1)CC(C(=O)N(C)S(=O)(=O)C(F)F)C2	REAL250004744812	0	33	0.0	-8.16	281.72	4.27	-3.89
CN(C(=O)C1CCC2C1C2(F)F)S(=O)(=O)C(F)F	REAL250004744813	0	29	0.0	-21.60	254.72	3.77	-17.83
CN(C(=O)CC12CCC(CC1)C2)S(=O)(=O)C(F)F	REAL250004744814	0	35	0.0	-7.98	274.83	4.08	-3.90
CCCOCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744815	0	34	0.0	-11.00	291.92	2.12	-8.88
CN(C(=O)C1=CN2C=NN=C2C=N1)S(=O)(=O)C(F)F	REAL250004744816	0	26	0.0	-15.50	248.64	3.99	-11.51
CC(C)C(C)C(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744817	0	39	0.0	-7.66	296.56	3.99	-3.67
COC1CC2(C1)CC(C(=O)N(C)S(=O)(=O)C(F)F)C2	REAL250004744818	0	36	0.0	-9.99	301.56	2.64	-7.35
CO[C@@H]1C[C@@]2(C(=O)N(C)S(=O)(=O)C(F)F)C[C@@H]12	REAL250004744819	0	30	0.0	-10.14	260.68	1.33	-8.81
CN(C(=O)C1CCC(C)(C)OC1)S(=O)(=O)C(F)F	REAL250004744820	0	35	0.0	-11.18	282.70	2.60	-8.58
CN(C(=O)CC1CCCNC(=O)C1)S(=O)(=O)C(F)F	REAL250004744821	0	35	0.0	-18.97	286.63	0.42	-18.55
CN(C(=O)CC1(C)CCCO1)S(=O)(=O)C(F)F	REAL250004744822	0	32	0.0	-10.09	258.44	2.18	-7.91
COC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744823	0	31	0.0	-15.29	279.59	0.63	-14.66
CN(C(=O)C1C2C3CC1C(=O)C32)S(=O)(=O)C(F)F	REAL250004744824	0	29	0.0	-24.52	255.69	3.37	-21.15
CN(C(=O)C1=CC=CN2N=NC=C12)S(=O)(=O)C(F)F	REAL250004744825	0	27	0.0	-20.06	252.80	1.00	-19.06
CN(C(=O)CC1CC2(CC2)C1)S(=O)(=O)C(F)F	REAL250004744826	0	32	0.0	-8.97	274.49	4.06	-4.91
CC1=NN(C)C(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744827	0	31	0.0	-14.56	277.05	1.71	-12.85
CCC(C)CC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744828	0	36	0.0	-11.39	291.26	4.52	-6.87
CC(CC(=O)N(C)S(=O)(=O)C(F)F)CC(F)(F)F	REAL250004744829	0	30	0.0	-11.46	267.07	2.93	-8.53
CN(C(=O)C1CC12CC(C)(C)C2)S(=O)(=O)C(F)F	REAL250004744830	0	35	0.0	-8.30	294.83	4.45	-3.85
CN(C(=O)C1CCCC12CCC2)S(=O)(=O)C(F)F	REAL250004744831	0	35	0.0	-7.03	274.91	4.01	-3.02
CC1=NN=C2CC(C(=O)N(C)S(=O)(=O)C(F)F)CN12	REAL250004744832	0	31	0.0	-33.32	276.71	3.86	-29.46
CN(C(=O)CC12CC(C)(C1)OC2)S(=O)(=O)C(F)F	REAL250004744833	0	33	0.0	-11.45	276.57	1.79	-9.66
CN(C(=O)C1=CN=C2C=CC=CN12)S(=O)(=O)C(F)F	REAL250004744834	0	28	0.0	-13.32	247.51	2.34	-10.98
CN(C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12)S(=O)(=O)C(F)F	REAL250004744835	0	38	0.0	-8.29	288.55	4.49	-3.80
C[C@@H]1C[C@@]2(C(=O)N(C)S(=O)(=O)C(F)F)C[C@@H]12	REAL250004744836	0	29	0.0	-11.70	256.02	4.03	-7.67
CN(C(=O)CCC12CCC(CC1)C2)S(=O)(=O)C(F)F	REAL250004744837	0	38	0.0	-7.89	296.88	4.73	-3.16
CN(C(=O)CC12CC(C1)C(=O)NC2)S(=O)(=O)C(F)F	REAL250004744838	0	33	0.0	-13.95	273.61	0.02	-13.93
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C#N	REAL250004744839	0	28	0.0	-12.63	266.79	1.92	-10.71
CN(C(=O)[C@@H]1CCC(=O)O1)S(=O)(=O)C(F)F	REAL250004744840	0	25	0.0	-30.11	232.46	2.22	-27.89
CN(C(=O)C(F)C1CCC1)S(=O)(=O)C(F)F	REAL250004744841	0	28	0.0	-17.17	246.28	3.42	-13.75
CN(C(=O)C(F)C1CCOC1)S(=O)(=O)C(F)F	REAL250004744842	0	29	0.0	-19.71	255.28	1.60	-18.11
CCC1(C)CCC(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744843	0	35	0.0	-10.79	278.60	3.10	-7.69
CN(C(=O)C1CC2(CCC2)CO1)S(=O)(=O)C(F)F	REAL250004744844	0	33	0.0	-20.77	278.62	3.39	-17.38
CN(C(=O)C1CC2(CC(F)C2)C1)S(=O)(=O)C(F)F	REAL250004744845	0	32	0.0	-10.87	274.71	3.75	-7.12
CN(C(=O)C1=CC2=CN=NN2C=C1)S(=O)(=O)C(F)F	REAL250004744846	0	27	0.0	-15.82	249.96	1.19	-14.63
CN(C(=O)C12CC(C1)OC2)S(=O)(=O)C(F)F	REAL250004744847	0	27	0.0	-15.65	235.65	0.99	-14.66
CN(C(=O)CSC1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004744848	0	29	0.0	-12.97	277.84	1.93	-11.04
CN(C(=O)CC1CC2(CCC2)CO1)S(=O)(=O)C(F)F	REAL250004744849	0	36	0.0	-9.70	294.76	2.81	-6.89
CN(C(=O)C1=CC=C(CCF)C=C1)S(=O)(=O)C(F)F	REAL250004744850	0	31	0.0	-13.10	280.00	5.02	-8.08
CN(C(=O)C1CC2=CSC=C2C1)S(=O)(=O)C(F)F	REAL250004744851	0	29	0.0	-8.17	256.58	3.40	-4.77
CN(C(=O)C1CCCC(C)(C)CC1)S(=O)(=O)C(F)F	REAL250004744852	0	40	0.0	-12.10	296.21	5.00	-7.10
CC(C)[C@H]1CC[C@@H](C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744853	0	40	0.0	-11.42	305.19	5.25	-6.17
COC1=CN=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744854	0	27	0.0	-14.62	253.12	0.54	-14.08
CN(C(=O)[C@@H]1C[C@H]1C(C)(F)F)S(=O)(=O)C(F)F	REAL250004744855	0	28	0.0	-10.27	257.63	2.88	-7.39
CC1CC(=O)NCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744856	0	32	0.0	-20.65	272.55	0.39	-20.26
CN(C(=O)C1(F)C(C)(C)C1(C)C)S(=O)(=O)C(F)F	REAL250004744857	0	34	0.0	-8.37	271.56	3.48	-4.89
C[C@@H]1OCC[C@@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744858	0	29	0.0	-10.38	241.02	0.54	-9.84
CN(C(=O)CC1COC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004744859	0	35	0.0	-9.96	286.74	2.08	-7.88
CN(C(=O)CC1CCC(=O)NC1=O)S(=O)(=O)C(F)F	REAL250004744860	0	31	0.0	-20.89	270.67	0.54	-20.35
CN(C(=O)C1CCCCC(=O)C1)S(=O)(=O)C(F)F	REAL250004744861	0	33	0.0	-11.79	274.43	3.42	-8.37
COC1(C#N)CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744862	0	30	0.0	-10.79	268.21	0.82	-9.97
CN(C(=O)C1CCC2(CCC2)O1)S(=O)(=O)C(F)F	REAL250004744863	0	33	0.0	-20.80	278.23	3.46	-17.34
CC1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744864	0	37	0.0	-7.23	283.54	4.15	-3.08
CN(C(=O)C1=CC=C2CCC2=C1)S(=O)(=O)C(F)F	REAL250004744865	0	29	0.0	-11.31	254.63	4.05	-7.26
CN(C(=O)[C@@H]1C[C@@H]1C(F)F)S(=O)(=O)C(F)F	REAL250004744866	0	25	0.0	-10.03	231.22	2.31	-7.72
CN(C(=O)C1=NC2=NC=CN2C=C1)S(=O)(=O)C(F)F	REAL250004744867	0	27	0.0	-17.37	253.60	5.67	-11.70
COC(=O)C1CCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744868	0	34	0.0	-20.80	291.65	3.78	-17.02
CC1=NNC(C(=O)N(C)S(=O)(=O)C(F)F)=C1Cl	REAL250004744869	0	25	0.0	-9.19	250.90	0.39	-8.80
CN(C(=O)CCC(C)(C)C#N)S(=O)(=O)C(F)F	REAL250004744870	0	31	0.0	-12.20	267.21	2.59	-9.61
CN(C(=O)C1CC(C2CCC2)C1)S(=O)(=O)C(F)F	REAL250004744871	0	35	0.0	-8.87	287.71	4.70	-4.17
CN(C(=O)C1CCCC2(CCC2)C1)S(=O)(=O)C(F)F	REAL250004744872	0	38	0.0	-11.54	300.15	5.45	-6.09
CN(C(=O)C1=CC=CC2=C1COC2)S(=O)(=O)C(F)F	REAL250004744873	0	30	0.0	-17.77	266.65	2.72	-15.05
CC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCS1	REAL250004744874	0	32	0.0	-17.20	276.04	4.17	-13.03
CN(C(=O)CCC(C)(C)F)S(=O)(=O)C(F)F	REAL250004744875	0	30	0.0	-8.15	259.61	2.70	-5.45
COC1CC(CCC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744876	0	35	0.0	-9.80	294.38	2.31	-7.49
CCC1=C(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004744877	0	30	0.0	-10.41	269.67	3.62	-6.79
CN(C(=O)CN1C=NC=N1)S(=O)(=O)C(F)F	REAL250004744878	0	24	0.0	-18.58	228.90	2.37	-16.21
COCC(C)(O)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744879	0	32	0.0	-11.03	268.43	-0.65	-11.68
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CS1	REAL250004744880	0	28	0.0	-8.85	259.78	2.98	-5.87
CCCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744882	0	33	0.0	-15.06	296.22	2.91	-12.15
COC(=O)[C@@H]1[C@H](C(=O)N(C)S(=O)(=O)C(F)F)C1(C)C	REAL250004744883	0	34	0.0	-12.67	291.03	3.35	-9.32
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004744884	0	34	0.0	-16.51	299.67	3.95	-12.56
CCCC1=NN(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744885	0	34	0.0	-11.93	284.59	2.42	-9.51
CC(C)CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004744887	0	33	0.0	-13.26	292.75	4.40	-8.86
CC1=C(C2CC2)ON=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744888	0	31	0.0	-9.09	281.26	4.32	-4.77
CN(C(=O)C(F)C1CCOCC1)S(=O)(=O)C(F)F	REAL250004744889	0	32	0.0	-12.28	276.02	2.29	-9.99
CN(C(=O)C1CC(=O)NC1(C)C)S(=O)(=O)C(F)F	REAL250004744890	0	32	0.0	-12.59	259.02	-0.66	-13.25
CN(C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21)S(=O)(=O)C(F)F	REAL250004744891	0	30	0.0	-24.34	263.74	0.41	-23.93
CC1CC(CC(=O)N(C)S(=O)(=O)C(F)F)C(C)O1	REAL250004744892	0	35	0.0	-8.81	282.41	1.92	-6.89
CN(C(=O)C1=COC(Cl)=C1)S(=O)(=O)C(F)F	REAL250004744893	0	22	0.0	-14.33	228.57	2.23	-12.10
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)SC(F)=C1	REAL250004744894	0	25	0.0	-10.37	243.74	3.08	-7.29
CN(C(=O)[C@@H]1[C@H](C(F)F)C1(C)C)S(=O)(=O)C(F)F	REAL250004744895	0	31	0.0	-13.02	270.57	3.97	-9.05
CN(C(=O)C1=CC(C2CC2)=CC=N1)S(=O)(=O)C(F)F	REAL250004744896	0	31	0.0	-10.90	277.31	4.83	-6.07
COC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=N1	REAL250004744897	0	30	0.0	-11.97	269.53	-2.29	-14.26
CC(CC1=CC=NC=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744898	0	33	0.0	-17.37	286.01	3.74	-13.63
CN(C(=O)C1C2C3CC1CC32)S(=O)(=O)C(F)F	REAL250004744899	0	30	0.0	-12.08	252.62	4.29	-7.79
CN(C(=O)C1CC(N2C=CN=C2)C1)S(=O)(=O)C(F)F	REAL250004744900	0	32	0.0	-12.46	274.80	3.95	-8.51
CN(C(=O)C1CCCN2C=NN=C12)S(=O)(=O)C(F)F	REAL250004744901	0	31	0.0	-17.92	267.33	4.45	-13.47
CN(C(=O)C=CC1CCC1)S(=O)(=O)C(F)F	REAL250004744902	0	29	0.0	-16.16	259.36	4.26	-11.90
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CN1C	REAL250004744903	0	29	0.0	-10.81	253.76	2.84	-7.97
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(F)=C1	REAL250004744904	0	31	0.0	-11.88	277.93	4.05	-7.83
CCOC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CS1	REAL250004744905	0	29	0.0	-14.44	274.08	3.12	-11.32
CN(C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004744907	0	32	0.0	-16.53	284.30	5.78	-10.75
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744908	0	24	0.0	-15.10	230.84	-0.64	-15.74
CN(C(=O)[C@H]1C[C@H](N2C=NN=C2)C1)S(=O)(=O)C(F)F	REAL250004744910	0	31	0.0	-25.46	276.34	5.41	-20.05
CCN(C(=O)C1=CC=CO1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744911	0	35	0.0	-14.87	299.08	6.26	-8.61
CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744912	0	35	0.0	-8.68	290.07	5.56	-3.12
CCN(C(=O)CC(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744913	0	40	0.0	-7.72	314.23	6.18	-1.54
CCCCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744914	0	43	0.0	-7.83	340.51	7.15	-0.68
CCN(C(=O)C1=COC=C1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744915	0	35	0.0	-15.26	300.30	5.84	-9.42
CCN(C(=O)C1CCC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744916	0	38	0.0	-14.80	303.77	6.86	-7.94
CCN(C(=O)C1CCCC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744917	0	41	0.0	-14.12	321.27	7.44	-6.68
CCN(C(=O)CC(C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744918	0	43	0.0	-7.25	329.20	6.71	-0.54
CCOCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744919	0	38	0.0	-10.20	310.59	5.18	-5.02
CCN(C(=O)C=C(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744920	0	38	0.0	-8.96	307.35	6.04	-2.92
CCN(C(=O)CCC(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744921	0	43	0.0	-7.76	336.57	6.88	-0.88
CCN(C(=O)CCCOC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744922	0	41	0.0	-9.56	331.18	4.66	-4.90
CCN(C(=O)C1CC1C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744923	0	38	0.0	-8.59	311.47	6.25	-2.34
CCC(CC)C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744924	0	43	0.0	-14.37	326.58	7.09	-7.28
CCN(C(=O)CSC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744925	0	35	0.0	-9.60	299.07	5.29	-4.31
CCC(C)C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744926	0	40	0.0	-14.39	311.63	6.62	-7.77
CCN(C(=O)C(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744927	0	37	0.0	-14.17	297.15	6.13	-8.04
CCCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744928	0	40	0.0	-7.95	319.01	6.37	-1.58
CCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744929	0	37	0.0	-7.97	297.51	5.59	-2.38
CCN(C(=O)CC1CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744930	0	38	0.0	-8.36	309.93	6.42	-1.94
CCN(C(=O)C(C)OC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744931	0	38	0.0	-17.31	308.57	5.18	-12.13
CCN(C(=O)C(C)OC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744932	0	38	0.0	-17.31	308.57	5.18	-12.13
CCN(C(=O)COC(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744933	0	41	0.0	-10.10	330.85	5.92	-4.18
CCN(C(=O)CC(C)OC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744934	0	41	0.0	-9.73	328.81	5.41	-4.32
CCN(C(=O)C1=COC=N1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744935	0	34	0.0	-15.25	294.71	4.09	-11.16
CCN(C(=O)C(C)COC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744936	0	41	0.0	-13.27	326.38	5.11	-8.16
C=CCOCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744937	0	39	0.0	-10.40	323.49	5.76	-4.64
C=CCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744938	0	38	0.0	-8.07	310.32	6.15	-1.92
CCN(C(=O)CCC1CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744939	0	41	0.0	-8.02	332.13	7.21	-0.81
CCN(C(=O)C(C)C(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744940	0	43	0.0	-7.81	328.39	6.53	-1.28
CCCC(C)C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744941	0	43	0.0	-7.74	333.95	6.85	-0.89
CCN(C(=O)C1CC=CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744942	0	39	0.0	-14.04	318.40	7.38	-6.66
CCN(C(=O)CC1CCC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744943	0	41	0.0	-7.97	323.96	6.90	-1.07
CCC=CC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744944	0	38	0.0	-14.06	315.74	7.09	-6.97
CCN(C(=O)C1=COCC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744945	0	37	0.0	-15.28	300.98	5.28	-10.00
CCN(C(=O)C(C)C1CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744946	0	41	0.0	-15.01	324.24	7.54	-7.47
CCOCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744947	0	41	0.0	-8.26	331.54	4.86	-3.40
C=CCCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744948	0	41	0.0	-8.08	331.82	6.94	-1.14
CCN(C(=O)C1=CCCC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744949	0	39	0.0	-14.51	308.73	7.23	-7.28
CC=C(C)C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744950	0	38	0.0	-8.88	311.07	6.02	-2.86
CCN(C(=O)C1CC(C)C1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744951	0	41	0.0	-7.94	321.39	6.85	-1.09
CCN(C(=O)C=CSC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744952	0	36	0.0	-13.21	316.63	6.65	-6.56
CCN(C(=O)[C@H]1CC1(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744953	0	41	0.0	-7.95	323.74	6.74	-1.21
CCN(C(=O)C1CC1(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744954	0	41	0.0	-7.95	323.75	6.74	-1.21
CCN(C(=O)CNC(C)=O)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744955	0	38	0.0	-11.81	314.38	2.45	-9.36
C#CCCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744956	0	39	0.0	-9.79	324.79	6.89	-2.90
CCN(C(=O)CC1(C)CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744957	0	41	0.0	-7.96	326.92	6.82	-1.14
CCC(C)CC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744958	0	43	0.0	-7.65	332.47	6.84	-0.81
CCN(C(=O)[C@@H]1C[C@H]1C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744959	0	38	0.0	-14.73	316.53	7.24	-7.49
CCN(C(=O)[C@H]1C[C@@H]1C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744960	0	38	0.0	-8.43	308.49	6.19	-2.24
CCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744961	0	34	0.0	-8.21	276.01	4.83	-3.38
CC=C(CC)C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744962	0	41	0.0	-14.99	319.71	7.12	-7.87
CC[C@@H]1C[C@H]1C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744963	0	41	0.0	-14.80	338.07	8.01	-6.79
CCC(C)=CC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744964	0	41	0.0	-8.64	329.13	6.81	-1.83
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CCC(CC)N1C=CC(C(=O)N2CCCS2(=O)=O)=N1	REAL250004745705	0	38	0.0	-19.27	307.37	3.90	-15.37
CC(C)OC1=CC(C(=O)N2CCCS2(=O)=O)=CC=N1	REAL250004745706	0	35	0.0	-28.54	291.61	1.11	-27.43
CNC(=O)C1=CC=CC(C(=O)N2CCCS2(=O)=O)=N1	REAL250004745707	0	32	0.0	-18.53	271.95	0.74	-17.79
CC(C)C1=CC=CC(C(=O)N2CCCS2(=O)=O)=N1	REAL250004745708	0	34	0.0	-17.25	279.89	3.76	-13.49
CC(SC1=CC=CC=N1)C(=O)N1CCCS1(=O)=O	REAL250004745709	0	32	0.0	-17.57	278.25	3.40	-14.17
CC1=CC(C(=O)N2CCCS2(=O)=O)=CC=C1Cl	REAL250004745710	0	29	0.0	-14.74	255.33	3.56	-11.18
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O=C(CC1CCSCC1)N1CCCS1(=O)=O	REAL250004745712	0	33	0.0	-12.74	270.25	3.42	-9.32
CCOC(CC(=O)N1CCCS1(=O)=O)C(C)C	REAL250004745713	0	38	0.0	-13.17	297.48	3.28	-9.89
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CC(OC1CCCCCC1)C(=O)N1CCCS1(=O)=O	REAL250004745716	0	42	0.0	-14.47	314.73	4.57	-9.90
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CCN1N=CC=C1C=CC(=O)N1CCCS1(=O)=O	REAL250004745721	0	33	0.0	-16.97	285.83	2.40	-14.57
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CSC1=CC(C(=O)N2CCCS2(=O)=O)=CC=C1F	REAL250004745723	0	30	0.0	-26.59	268.18	3.53	-23.06
O=C(CSCC(F)(F)F)N1CCCS1(=O)=O	REAL250004745724	0	26	0.0	-15.47	253.98	2.27	-13.20
COC1=CC(C=CC(=O)N2CCCS2(=O)=O)=CC=C1F	REAL250004745725	0	34	0.0	-16.84	297.15	3.28	-13.56
CC1=CC(C(=O)N2CCCS2(=O)=O)=CC(C)=C1F	REAL250004745726	0	32	0.0	-14.02	270.75	3.98	-10.04
CC(C)N1C=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004745727	0	33	0.0	-17.41	265.16	3.48	-13.93
CC1=CC=C(Cl)C=C1C(=O)N1CCCS1(=O)=O	REAL250004745728	0	29	0.0	-15.67	259.72	3.77	-11.90
O=C(C1=CC=C(N2C=CN=C2)C=C1)N1CCCS1(=O)=O	REAL250004745729	0	33	0.0	-18.37	275.68	4.87	-13.50
COC1=NC=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004745730	0	29	0.0	-19.04	251.94	-0.53	-19.57
CCOC1=CC=C(C(=O)N2CCCS2(=O)=O)C=N1	REAL250004745731	0	32	0.0	-14.52	272.55	0.32	-14.20
O=C(C1=CC=C(OCC2CC2)N=C1)N1CCCS1(=O)=O	REAL250004745732	0	36	0.0	-17.33	300.48	1.63	-15.70
CC(C)[C@H]1CC[C@H](C(=O)N2CCCS2(=O)=O)CC1	REAL250004745733	0	41	0.0	-23.31	309.85	4.87	-18.44
CN(CC(=O)N1CCCS1(=O)=O)C(=O)C1CC1	REAL250004745734	0	33	0.0	-21.15	280.22	1.99	-19.16
CC(=CC1=CC=CC(Cl)=C1)C(=O)N1CCCS1(=O)=O	REAL250004745735	0	33	0.0	-14.62	295.90	4.90	-9.72
O=C(C1=CC2=CC(F)=CC=C2OC1)N1CCCS1(=O)=O	REAL250004745736	0	32	0.0	-15.86	282.63	3.16	-12.70
O=C(C1COC2=CC=C(F)C=C2C1)N1CCCS1(=O)=O	REAL250004745737	0	34	0.0	-22.50	289.18	3.49	-19.01
CC1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1Cl	REAL250004745738	0	29	0.0	-16.67	259.06	3.69	-12.98
CC1(CC(=O)N2CCCS2(=O)=O)CCCCC1	REAL250004745739	0	38	0.0	-11.73	278.33	3.97	-7.76
CCC(C)(C)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745740	0	41	0.0	-14.66	314.12	5.44	-9.22
CN1C=NC2=CC(C(=O)N3CCCS3(=O)=O)=CC=C21	REAL250004745741	0	32	0.0	-35.21	270.56	3.79	-31.42
O=C(C1SCCS1)N1CCCS1(=O)=O	REAL250004745742	0	25	0.0	-15.24	226.94	2.32	-12.92
O=C(C1=CC=NC(OC2CCC2)=C1)N1CCCS1(=O)=O	REAL250004745743	0	36	0.0	-28.56	297.73	1.75	-26.81
CC(C(=O)N1CCCS1(=O)=O)C1CCOCC1	REAL250004745744	0	36	0.0	-24.76	277.50	1.47	-23.29
O=C(C1=CC=C(N2C=CN=N2)C=C1)N1CCCS1(=O)=O	REAL250004745745	0	32	0.0	-35.27	275.29	2.61	-32.66
C=CC(CC(=O)N1CCCS1(=O)=O)C1=CC=CC=C1	REAL250004745746	0	36	0.0	-13.68	301.03	5.25	-8.43
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CCN(CC(=O)N1CCCS1(=O)=O)C1=CC=CC=C1	REAL250004745748	0	37	0.0	-15.06	299.06	4.48	-10.58
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CCC(=O)N1CCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004745759	0	36	0.0	-20.16	295.09	1.73	-18.43
CC(C)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=N1	REAL250004745760	0	34	0.0	-15.19	278.64	2.71	-12.48
CC1=C(C2CC2C(=O)N2CCCS2(=O)=O)SC=C1	REAL250004745761	0	33	0.0	-14.36	282.96	4.46	-9.90
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CC1(C)CCC(CC(=O)N2CCCS2(=O)=O)CC1	REAL250004745763	0	41	0.0	-12.53	305.51	4.57	-7.96
CN1C(=O)NC2=CC=C(C(=O)N3CCCS3(=O)=O)C=C21	REAL250004745764	0	33	0.0	-18.48	281.80	1.53	-16.95
CCSC1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745765	0	36	0.0	-15.27	313.39	5.28	-9.99
CC1=CC(Cl)=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004745766	0	29	0.0	-13.50	259.95	3.72	-9.78
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CC(CCC(=O)N1CCCS1(=O)=O)C1=CC=CC=C1	REAL250004745769	0	38	0.0	-13.75	307.71	5.41	-8.34
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CN(C)C1=CC=C(C(=O)N2CCCS2(=O)=O)C(F)=C1	REAL250004745771	0	34	0.0	-31.94	279.11	2.97	-28.97
CCOC(=O)NCCCC(=O)N1CCCS1(=O)=O	REAL250004745772	0	36	0.0	-16.90	305.52	-0.06	-16.96
CC1(C)CCCCC1CC(=O)N1CCCS1(=O)=O	REAL250004745773	0	41	0.0	-12.06	297.12	4.37	-7.69
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CC1=C(C(=O)N2CCCS2(=O)=O)C=NN1CCC(C)C	REAL250004745777	0	41	0.0	-23.79	325.22	3.73	-20.06
CCC1=C(C(=O)N2CCCS2(=O)=O)SC=N1	REAL250004745778	0	28	0.0	-24.19	247.93	1.16	-23.03
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CCCC1CC(C(=O)N2CCCS2(=O)=O)CCO1	REAL250004745780	0	39	0.0	-26.21	308.40	2.71	-23.50
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CC(=O)C1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745782	0	31	0.0	-16.15	264.84	3.05	-13.10
CC(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745783	0	31	0.0	-17.18	265.06	3.07	-14.11
CCC(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745784	0	34	0.0	-32.56	285.31	3.76	-28.80
CC(=O)CCCCCCC(=O)N1CCCS1(=O)=O	REAL250004745785	0	39	0.0	-17.45	321.22	4.29	-13.16
CC(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)C(F)=C1	REAL250004745786	0	31	0.0	-38.42	268.14	2.96	-35.46
CC1=CC=NC=C1C=CC(=O)N1CCCS1(=O)=O	REAL250004745787	0	32	0.0	-17.65	274.14	2.66	-14.99
COC(=O)C1=CN=C(C(=O)N2CCCS2(=O)=O)C=N1	REAL250004745788	0	30	0.0	-15.79	270.26	0.78	-15.01
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CCC(C)CCCCC(=O)N1CCCS1(=O)=O	REAL250004745793	0	40	0.0	-12.49	312.32	4.75	-7.74
CCN(CC)S(=O)(=O)CC(=O)N1CCCS1(=O)=O	REAL250004745794	0	36	0.0	-20.83	307.34	-0.45	-21.28
CN(CC(=O)N1CCCS1(=O)=O)C1CCSC1	REAL250004745795	0	35	0.0	-13.79	280.72	1.03	-12.76
CCC(CC)N1N=C(C)C=C1C(=O)N1CCCS1(=O)=O	REAL250004745796	0	41	0.0	-16.94	322.15	4.06	-12.88
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CC(CCCC1=CC=CC=C1)C(=O)N1CCCS1(=O)=O	REAL250004745798	0	41	0.0	-23.85	332.04	6.39	-17.46
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CC1CCC(OCC(=O)N2CCCS2(=O)=O)CC1	REAL250004746076	0	39	0.0	-15.68	306.93	4.15	-11.53
CN1N=CC(C(=O)N2CCCS2(=O)=O)=C1C#N	REAL250004746077	0	27	0.0	-29.65	245.77	0.46	-29.19
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NC(=O)C1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004746081	0	33	0.0	-20.23	286.17	0.20	-20.03
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CC1=CC=CC(CC(=O)N2CCCS2(=O)=O)=C1Cl	REAL250004746083	0	32	0.0	-15.20	283.52	4.48	-10.72
CC(C)(C)OC(=O)CCC(=O)N1CCCS1(=O)=O	REAL250004746084	0	37	0.0	-15.26	300.90	3.30	-11.96
CCOC(=O)C1(CC(=O)N2CCCS2(=O)=O)CCC1	REAL250004746085	0	38	0.0	-17.44	309.83	3.89	-13.55
COC1=CN=CC(C(=O)N2CCCS2(=O)=O)=N1	REAL250004746086	0	28	0.0	-13.90	239.59	-0.69	-14.59
CC1=CC=C(C(=O)N2CCCS2(=O)=O)C(Cl)=C1	REAL250004746087	0	29	0.0	-15.63	260.81	3.76	-11.87
CCN1N=NC2=C1CCC(C(=O)N1CCCS1(=O)=O)C2	REAL250004746088	0	38	0.0	-20.32	308.63	2.26	-18.06
COC1=CC=C(CC(=O)N2CCCS2(=O)=O)N=C1	REAL250004746089	0	32	0.0	-17.96	273.58	1.11	-16.85
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NC(=O)CC1=C(C(=O)N2CCCS2(=O)=O)C=CO1	REAL250004746093	0	30	0.0	-29.82	261.56	-1.74	-31.56
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CC(C)(C)CCCCC(=O)N1CCCS1(=O)=O	REAL250004746099	0	40	0.0	-12.45	310.25	4.50	-7.95
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CCC1=CC=C2OC=C(C(=O)N3CCCS3(=O)=O)C2=C1	REAL250004746104	0	35	0.0	-18.54	290.95	4.44	-14.10
CC(C)(C)OCCCC(=O)N1CCCS1(=O)=O	REAL250004746105	0	38	0.0	-14.07	301.86	2.42	-11.65
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CC1=NC(Cl)=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004746115	0	28	0.0	-14.19	255.18	1.83	-12.36
CCCC1=NC(C(=O)N2CCCS2(=O)=O)=CO1	REAL250004746116	0	31	0.0	-16.72	266.21	1.07	-15.65
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CC1(C=CC(=O)N2CCCS2(=O)=O)CCOCC1	REAL250004746128	0	37	0.0	-14.48	287.66	2.13	-12.35
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CC1CC2=CC=CC(C(=O)N3CCCS3(=O)=O)=C2O1	REAL250004746132	0	34	0.0	-32.61	278.24	4.01	-28.60
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CN1N=CC(CCC(=O)N2CCCS2(=O)=O)=N1	REAL250004746138	0	31	0.0	-17.80	269.89	0.38	-17.42
CCC(CC(F)(F)F)C(=O)N1CCCS1(=O)=O	REAL250004746139	0	31	0.0	-12.37	262.27	2.62	-9.75
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CC1=CN=CC(CCC(=O)N2CCCS2(=O)=O)=C1	REAL250004746142	0	34	0.0	-15.59	289.39	3.08	-12.51
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CC1=C(C(=O)N2CCCS2(=O)=O)OC(C(C)C)=N1	REAL250004746144	0	34	0.0	-16.78	283.73	1.08	-15.70
CC(F)(F)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004746145	0	32	0.0	-14.68	276.95	4.19	-10.49
CC(C)CC(CC(C)C)C(=O)N1CCCS1(=O)=O	REAL250004746146	0	43	0.0	-11.42	322.93	4.89	-6.53
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CC1=NC2=CC=NN2C=C1C(=O)N1CCCS1(=O)=O	REAL250004746152	0	31	0.0	-19.13	273.32	1.96	-17.17
CC(=O)C1=CN(CC(=O)N2CCCS2(=O)=O)N=N1	REAL250004746153	0	30	0.0	-19.60	270.56	-0.05	-19.65
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CN1N=C(C(F)(F)F)C=C1C(=O)N1CCCS1(=O)=O	REAL250004746155	0	29	0.0	-16.16	260.38	1.36	-14.80
CC1CCC(C(=O)N2CCCS2(=O)=O)CC1C	REAL250004746156	0	38	0.0	-12.42	282.64	3.82	-8.60
CC1=CC(F)=C(CC(=O)N2CCCS2(=O)=O)C=C1F	REAL250004746157	0	32	0.0	-15.00	282.68	4.21	-10.79
COC1COCCC1CC(=O)N1CCCS1(=O)=O	REAL250004746158	0	37	0.0	-15.16	293.13	0.73	-14.43
CCCC1CCCC1C(=O)N1CCCS1(=O)=O	REAL250004746159	0	38	0.0	-12.47	288.12	4.40	-8.07
CN1N=CC(C(=O)N2CCCS2(=O)=O)=C1Cl	REAL250004746160	0	26	0.0	-25.34	241.15	0.70	-24.64
CC(C)(CCC(=O)N1CCCS1(=O)=O)[N+](=O)[O-]	REAL250004746161	0	33	0.0	-15.84	273.91	2.53	-13.31
CC(C)(C)C(=O)CCCC(=O)N1CCCS1(=O)=O	REAL250004746162	0	39	0.0	-18.12	314.10	3.78	-14.34
CCC1=C(C(=O)N2CCCS2(=O)=O)OC2=CC=CC=C21	REAL250004746163	0	35	0.0	-20.31	293.58	5.75	-14.56
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CC(OCCC1=CC=CC=C1)C(=O)N1CCCS1(=O)=O	REAL250004746166	0	39	0.0	-15.43	322.51	5.29	-10.14
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COC(CC1=CC=CC=C1)C(=O)N1CCCS1(=O)=O	REAL250004746168	0	36	0.0	-15.00	291.62	3.96	-11.04
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COC(=O)C1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004746173	0	35	0.0	-17.26	306.44	4.08	-13.18
CC1=C(C(=O)N2CCCS2(=O)=O)C=C(C#N)N1	REAL250004746174	0	28	0.0	-17.35	245.26	1.35	-16.00
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CN1C=CC(CCC(=O)N2CCCS2(=O)=O)=N1	REAL250004746176	0	32	0.0	-19.02	275.92	1.91	-17.11
CCN1N=C(C)C(CC(=O)N2CCCS2(=O)=O)=C1C	REAL250004746177	0	38	0.0	-18.41	315.39	3.08	-15.33
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CC1=NN(C(C)C)C(C)=C1CC(=O)N1CCCS1(=O)=O	REAL250004746180	0	41	0.0	-18.35	334.11	3.69	-14.66
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COC1CCCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004746183	0	36	0.0	-14.29	282.96	1.99	-12.30
CN(C)C1=CC(C#N)=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004746184	0	35	0.0	-16.42	295.88	3.41	-13.01
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CC(C)(C)N1C=NC(C(=O)N2CCCS2(=O)=O)=N1	REAL250004746186	0	34	0.0	-21.68	282.62	3.98	-17.70
CC(C(=O)N1CCCS1(=O)=O)C1=CC=C2OCOC2=C1	REAL250004746187	0	35	0.0	-15.26	290.71	2.55	-12.71
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CCC(CC(F)F)C(=O)N1CCCS1(=O)=O	REAL250004746275	0	31	0.0	-14.27	259.08	2.58	-11.69
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CC(CC(=O)N1CCCS1(=O)=O)C1=CN(C)N=C1	REAL250004746280	0	35	0.0	-17.00	292.03	2.52	-14.48
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CN1C=C(C(=O)N2CCCS2(=O)=O)N(C)C1=O	REAL250004746726	0	30	0.0	-33.64	254.17	1.34	-32.30
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CC(C)C1CC(C(=O)N2CCCS2(=O)=O)CCO1	REAL250004746738	0	39	0.0	-25.98	293.24	2.29	-23.69
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CCC(C(=O)N1CCCS1(=O)=O)C1CCOCC1	REAL250004747062	0	39	0.0	-13.52	291.48	2.22	-11.30
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CC1(C)CC(C(=O)N2CCCS2(=O)=O)C1C(F)(F)F	REAL250004747065	0	35	0.0	-12.33	265.90	4.30	-8.03
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CC(C)N1CC(C(=O)N2CCCS2(=O)=O)CCC1=O	REAL250004747068	0	39	0.0	-26.85	306.01	2.27	-24.58
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COC1C[C@@H]2CC(C(=O)N3CCCS3(=O)=O)C[C@H]12	REAL250004747072	0	37	0.0	-12.62	285.87	2.45	-10.17
CC1=CC2=C(C(=O)N3CCCS3(=O)=O)C=CC=C2O1	REAL250004747073	0	32	0.0	-31.07	269.34	3.61	-27.46
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CC(CN1C=CN=C1)C(=O)N1CCCS1(=O)=O	REAL250004747126	0	32	0.0	-24.80	269.03	3.20	-21.60
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CC(C)(C)O[C@H]1C[C@@H](C(=O)N2CCCS2(=O)=O)C1	REAL250004747132	0	39	0.0	-14.01	305.81	2.88	-11.13
CCC(CC(=O)N1CCCS1(=O)=O)C1CCC1	REAL250004747133	0	38	0.0	-12.39	291.59	4.29	-8.10
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COC1=C(F)C=CC(C(=O)N2CCCS2(=O)=O)=C1F	REAL250004747141	0	30	0.0	-33.02	266.38	2.02	-31.00
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CC1(C)C(C(=O)N2CCCS2(=O)=O)CCS1(=O)=O	REAL250004747143	0	35	0.0	-17.48	281.73	-0.31	-17.79
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CC(C)C1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1F	REAL250004747182	0	35	0.0	-17.99	290.40	4.58	-13.41
CC(C)C1=CC=C(F)C(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747183	0	35	0.0	-17.32	291.76	4.60	-12.72
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CC1=NC(C#N)=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004747185	0	29	0.0	-15.20	258.94	1.74	-13.46
CCN1C(=O)N(CC(=O)N2CCCS2(=O)=O)N=C1C	REAL250004747186	0	35	0.0	-25.37	302.00	2.66	-22.71
CC(C)(C)C1=NC=C(C(=O)N2CCCS2(=O)=O)O1	REAL250004747187	0	34	0.0	-16.41	286.03	0.99	-15.42
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CCC(C)C1=CC=C(C(=O)N2CCCS2(=O)=O)C(=O)N1	REAL250004747189	0	38	0.0	-41.78	307.46	3.42	-38.36
CC1=CC=C(OC(C)C(=O)N2CCCS2(=O)=O)C(C)=C1	REAL250004747190	0	39	0.0	-29.43	316.95	5.02	-24.41
CN1C=NC=C(C(=O)N2CCCS2(=O)=O)C1=O	REAL250004747191	0	28	0.0	-26.72	251.26	1.09	-25.63
COC(=O)C1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1C	REAL250004747192	0	35	0.0	-16.89	291.29	3.77	-13.12
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CCC(C(=O)N1CCCS1(=O)=O)N1C=NC=N1	REAL250004747213	0	31	0.0	-15.94	266.02	3.36	-12.58
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CCSC1CCC(C(=O)N2CCCS2(=O)=O)CC1	REAL250004747224	0	39	0.0	-12.89	302.41	4.81	-8.08
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CC(C)(C)C1=CC=NC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747279	0	37	0.0	-16.09	296.57	4.30	-11.79
CC1=CC2=CC(C(=O)N3CCCS3(=O)=O)=CN=C2C=C1	REAL250004747280	0	34	0.0	-17.23	286.37	3.69	-13.54
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CCC(CCC1=CC=CC=C1)C(=O)N1CCCS1(=O)=O	REAL250004747284	0	41	0.0	-25.98	324.77	6.12	-19.86
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CC(C)(C)C1=CN=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747287	0	37	0.0	-17.75	291.29	2.89	-14.86
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C[C@H]1C2=CC=CC=C2O[C@H]1CC(=O)N1CCCS1(=O)=O	REAL250004747292	0	37	0.0	-17.03	301.23	4.07	-12.96
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CN(C)C(=O)C1=CN=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747297	0	35	0.0	-22.08	285.03	0.39	-21.69
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CC1=CC2=C(OCC2)C(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747309	0	34	0.0	-20.37	283.06	3.19	-17.18
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CC(C)C(C)C(C)CC(=O)N1CCCS1(=O)=O	REAL250004747311	0	40	0.0	-12.00	296.17	3.99	-8.01
COC1CC2(C1)CC(C(=O)N1CCCS1(=O)=O)C2	REAL250004747312	0	37	0.0	-13.63	298.17	2.58	-11.05
CC1(C)CCC(C(=O)N2CCCS2(=O)=O)CO1	REAL250004747313	0	36	0.0	-22.81	279.74	1.53	-21.28
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CN1C=NC2=C(C(=O)N3CCCS3(=O)=O)C=CC=C21	REAL250004747315	0	32	0.0	-38.79	270.30	3.96	-34.83
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COC1=CC=CC(CC(=O)N2CCCS2(=O)=O)=N1	REAL250004747319	0	32	0.0	-18.30	276.22	0.44	-17.86
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CN1C=NC2=C1CCCC2C(=O)N1CCCS1(=O)=O	REAL250004747322	0	36	0.0	-28.12	293.90	4.00	-24.12
CC1=C(C(=O)N2CCCS2(=O)=O)C=NN1C(C)C(C)C	REAL250004747323	0	41	0.0	-23.72	322.85	3.80	-19.92
CCCSC1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747324	0	36	0.0	-16.64	303.06	5.13	-11.51
COC1=CC=C(Cl)C(C(=O)N2CCCS2(=O)=O)=N1	REAL250004747325	0	29	0.0	-15.23	255.31	1.74	-13.49
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CC(C)N(C)C(=O)CCC(=O)N1CCCS1(=O)=O	REAL250004747328	0	38	0.0	-18.50	305.91	2.26	-16.24
CC1C(=O)N(CC(=O)N2CCCS2(=O)=O)C(=O)C1C	REAL250004747329	0	35	0.0	-21.18	297.50	1.64	-19.54
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CC(CC(=O)N1CCCS1(=O)=O)CC(F)(F)F	REAL250004747331	0	31	0.0	-13.73	263.21	2.84	-10.89
CC1(C)CC2(CC2C(=O)N2CCCS2(=O)=O)C1	REAL250004747332	0	36	0.0	-13.77	290.11	4.20	-9.57
O=C(CC1CCC2(CCCC2)CC1)N1CCCS1(=O)=O	REAL250004747333	0	45	0.0	-12.39	329.40	5.82	-6.57
O=C(C1CCCC12CCC2)N1CCCS1(=O)=O	REAL250004747334	0	36	0.0	-12.93	275.64	3.87	-9.06
CC1COC2=C(C(=O)N3CCCS3(=O)=O)C=CC=C21	REAL250004747335	0	34	0.0	-32.28	277.91	3.88	-28.40
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O=C(CC1CCCCCC1(F)F)N1CCCS1(=O)=O	REAL250004747339	0	38	0.0	-13.83	287.81	4.12	-9.71
CC12CC(CC(=O)N3CCCS3(=O)=O)(C1)CO2	REAL250004747340	0	34	0.0	-14.95	273.16	1.68	-13.27
O=C(C1=CN=C2C=CC=CN12)N1CCCS1(=O)=O	REAL250004747341	0	29	0.0	-24.00	244.54	2.81	-21.19
CC1CC(C(=O)N2CCCS2(=O)=O)CCS1(=O)=O	REAL250004747342	0	35	0.0	-35.52	286.77	-0.71	-36.23
O=C([C@@H]1C[C@@H]2CCCCC[C@H]12)N1CCCS1(=O)=O	REAL250004747343	0	39	0.0	-12.58	287.79	4.36	-8.22
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CCC1=CN2CC(C(=O)N3CCCS3(=O)=O)CCC2=N1	REAL250004747345	0	39	0.0	-16.75	313.18	4.22	-12.53
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CC1=NC=C(C(=O)N2CCCS2(=O)=O)C=C1C#N	REAL250004747349	0	29	0.0	-15.55	254.91	1.56	-13.99
CC(C(=O)N1CCCS1(=O)=O)C1=CC=C(C#N)C=C1	REAL250004747350	0	33	0.0	-28.45	288.82	4.14	-24.31
O=C(C(F)C1CCOC1)N1CCCS1(=O)=O	REAL250004747351	0	30	0.0	-14.60	247.45	0.48	-14.12
CCC1(C)CCC(C(=O)N2CCCS2(=O)=O)O1	REAL250004747352	0	36	0.0	-28.57	283.01	3.11	-25.46
O=C(C1=CC=C2SN=CC2=C1)N1CCCS1(=O)=O	REAL250004747353	0	28	0.0	-15.02	255.66	2.84	-12.18
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CN1C=C(SCC(=O)N2CCCS2(=O)=O)C=N1	REAL250004747359	0	30	0.0	-18.23	275.41	1.73	-16.50
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CC1=CN2C=C(C(=O)N3CCCS3(=O)=O)C=CC2=N1	REAL250004747363	0	32	0.0	-27.22	270.41	3.64	-23.58
CC1=NC(C(=O)N2CCCS2(=O)=O)=C2C=CNC2=N1	REAL250004747364	0	31	0.0	-19.82	264.82	2.89	-16.93
CCC1=CC=CC(CC)=C1CC(=O)N1CCCS1(=O)=O	REAL250004747365	0	41	0.0	-14.02	318.97	5.72	-8.30
CC1(C)CCCC(C(=O)N2CCCS2(=O)=O)CC1	REAL250004747366	0	41	0.0	-11.90	289.91	4.07	-7.83
CC(C)[C@H]1CC[C@@H](C(=O)N2CCCS2(=O)=O)CC1	REAL250004747367	0	41	0.0	-12.44	299.46	4.58	-7.86
CC(C)N1C=C(C2CC2C(=O)N2CCCS2(=O)=O)C=N1	REAL250004747368	0	39	0.0	-17.63	316.67	3.74	-13.89
COC1=CN=NC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747369	0	28	0.0	-19.03	244.62	-0.29	-19.32
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCCS1(=O)=O	REAL250004747370	0	29	0.0	-15.55	255.17	2.71	-12.84
CC1CC(=O)NCC1C(=O)N1CCCS1(=O)=O	REAL250004747371	0	33	0.0	-15.94	265.49	-0.54	-16.48
NC(=O)C1=CC(F)=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747372	0	30	0.0	-20.62	264.74	-0.50	-21.12
CC1(C)C(C)(C)C1(F)C(=O)N1CCCS1(=O)=O	REAL250004747373	0	35	0.0	-14.46	274.70	3.36	-11.10
CC1(C)CC(CC(=O)N2CCCS2(=O)=O)CO1	REAL250004747374	0	36	0.0	-14.29	287.45	1.98	-12.31
COC1=CC(C(=O)N2CCCS2(=O)=O)=CC(F)=C1F	REAL250004747375	0	30	0.0	-15.45	265.78	2.10	-13.35
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COC1(C#N)CC(C(=O)N2CCCS2(=O)=O)C1	REAL250004747378	0	31	0.0	-13.94	267.73	0.84	-13.10
O=C(C1CCC2(CCOCC2)O1)N1CCCS1(=O)=O	REAL250004747379	0	38	0.0	-15.46	292.81	2.04	-13.42
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CC1CCCC(C(=O)N2CCCS2(=O)=O)CC1	REAL250004747381	0	38	0.0	-12.84	283.20	3.95	-8.89
O=C(C1=CC=C2CCC2=C1)N1CCCS1(=O)=O	REAL250004747382	0	30	0.0	-18.40	247.49	3.83	-14.57
CC(C(=O)N1CCCS1(=O)=O)C1=CC=CC=C1Cl	REAL250004747383	0	32	0.0	-13.75	277.06	4.40	-9.35
CC(C(=O)N1CCCS1(=O)=O)N1C=CC(C2CC2)=N1	REAL250004747384	0	36	0.0	-18.18	299.04	3.32	-14.86
O=C(C1=NC2=NC=CN2C=C1)N1CCCS1(=O)=O	REAL250004747385	0	28	0.0	-27.34	246.25	4.94	-22.40
CCCN1C=C(Cl)C(C(=O)N2CCCS2(=O)=O)=N1	REAL250004747386	0	32	0.0	-19.97	286.68	3.16	-16.81
CC1=CC(C(=O)N2CCCS2(=O)=O)=C(Cl)N=C1C	REAL250004747387	0	31	0.0	-17.97	273.93	2.41	-15.56
COC(=O)C1CCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004747388	0	35	0.0	-17.44	287.74	2.86	-14.58
CC1=NNC(C(=O)N2CCCS2(=O)=O)=C1Cl	REAL250004747389	0	26	0.0	-15.40	249.36	0.10	-15.30
CC1=C(Cl)C(C(=O)N2CCCS2(=O)=O)=NN1	REAL250004747389	1	26	0.0	-18.10	241.82	0.84	-17.26
NC(=O)C1=CC=C(F)C(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747390	0	30	0.0	-25.36	266.10	-0.52	-25.88
O=C(C1=CN(CC(F)F)N=C1)N1CCCS1(=O)=O	REAL250004747391	0	29	0.0	-16.39	258.79	1.40	-14.99
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C#CC1=CC=CC(OCC(=O)N2CCCS2(=O)=O)=C1	REAL250004747393	0	32	0.0	-18.52	287.80	4.54	-13.98
O=C(C1CCCC2(CCC2)C1)N1CCCS1(=O)=O	REAL250004747394	0	39	0.0	-24.36	298.05	4.39	-19.97
O=C(C1CC2CCCCCCC21)N1CCCS1(=O)=O	REAL250004747395	0	42	0.0	-12.08	301.42	4.96	-7.12
O=C(C1=CC=CC2=C1COC2)N1CCCS1(=O)=O	REAL250004747396	0	31	0.0	-17.01	261.62	1.94	-15.07
CC1CC(C(=O)N2CCCS2(=O)=O)CCS1	REAL250004747397	0	33	0.0	-12.91	271.94	3.37	-9.54
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COC1CC(CCC(=O)N2CCCS2(=O)=O)C1	REAL250004747401	0	36	0.0	-14.53	294.81	2.23	-12.30
CC1=C(C(=O)N2CCCS2(=O)=O)N2C=CC=CC2=N1	REAL250004747402	0	32	0.0	-22.22	279.96	3.46	-18.76
CC(C)CC1=NC=CC(C(=O)N2CCCS2(=O)=O)=N1	REAL250004747403	0	36	0.0	-15.05	296.50	3.81	-11.24
CCC1=C(C)C(C(=O)N2CCCS2(=O)=O)=NO1	REAL250004747404	0	31	0.0	-18.47	261.78	2.82	-15.65
COC(=O)[C@@H]1C[C@@]1(C(=O)N1CCCS1(=O)=O)C(C)C	REAL250004747405	0	38	0.0	-16.54	294.37	4.28	-12.26
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COCC(C)(O)CC(=O)N1CCCS1(=O)=O	REAL250004747409	0	33	0.0	-14.01	267.91	-0.61	-14.62
CCC1=C(C(=O)N2CCCS2(=O)=O)C=CS1	REAL250004747410	0	29	0.0	-15.02	255.93	3.11	-11.91
CCCCN1C=C(C(=O)N2CCCS2(=O)=O)N=N1	REAL250004747411	0	34	0.0	-21.76	288.58	1.99	-19.77
C[C@H]1C(=O)N(CC(=O)N2CCCS2(=O)=O)C(=O)[C@H]1C	REAL250004747412	0	35	0.0	-21.76	291.86	1.50	-20.26
COC(=O)[C@@H]1[C@H](C(=O)N2CCCS2(=O)=O)C1(C)C	REAL250004747413	0	35	0.0	-16.15	284.64	3.57	-12.58
CCCC1=CC(C(=O)N2CCCS2(=O)=O)=NN1C	REAL250004747414	0	35	0.0	-19.14	290.90	3.13	-16.01
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CC(C)CC1=CC(C(=O)N2CCCS2(=O)=O)=NO1	REAL250004747417	0	34	0.0	-18.66	285.30	3.45	-15.21
CC1=C(C2CC2)ON=C1C(=O)N1CCCS1(=O)=O	REAL250004747418	0	32	0.0	-18.38	272.35	3.64	-14.74
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CC1=NC=C2C=CC(C(=O)N3CCCS3(=O)=O)=CN21	REAL250004747420	1	32	0.0	-17.81	280.23	3.81	-14.00
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CCC1=CC([N+](=O)[O-])=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004747422	0	34	0.0	-14.21	292.03	4.60	-9.61
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CC1(C)NC(=O)CC1C(=O)N1CCCS1(=O)=O	REAL250004747428	0	33	0.0	-17.47	267.46	-0.72	-18.19
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CC1=C(C(N)=O)C=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004747430	0	33	0.0	-20.56	271.05	0.03	-20.53
CC1CC(CC(=O)N2CCCS2(=O)=O)C(C)O1	REAL250004747431	0	36	0.0	-13.35	282.55	1.85	-11.50
CCC1=CN2CCC(C(=O)N3CCCS3(=O)=O)CC2=N1	REAL250004747432	0	39	0.0	-27.40	316.28	4.01	-23.39
O=C(CC1CCCC2CCCCC12)N1CCCS1(=O)=O	REAL250004747433	0	45	0.0	-12.29	329.45	5.87	-6.42
O=C(C1=C2C=CC=CC2=NS1)N1CCCS1(=O)=O	REAL250004747434	0	28	0.0	-18.07	249.99	2.89	-15.18
CC1=C(C(=O)N2CCCS2(=O)=O)SC(F)=C1	REAL250004747435	0	26	0.0	-13.77	234.13	2.80	-10.97
CC1(C)[C@H](C(=O)N2CCCS2(=O)=O)[C@@H]1C(F)F	REAL250004747436	0	32	0.0	-13.38	264.48	3.08	-10.30
CN1N=NC2=C(C(=O)N3CCCS3(=O)=O)C=CC=C21	REAL250004747437	0	31	0.0	-25.75	268.41	1.17	-24.58
O=C(C1=CC(C2CC2)=CC=N1)N1CCCS1(=O)=O	REAL250004747438	0	32	0.0	-16.29	269.22	4.06	-12.23
COC1=NC=C(C(=O)N2CCCS2(=O)=O)C(C)=N1	REAL250004747439	0	31	0.0	-16.36	265.60	-2.18	-18.54
CC(CC1=CC=NC=C1)C(=O)N1CCCS1(=O)=O	REAL250004747440	0	34	0.0	-23.82	283.31	3.02	-20.80
O=C(C1CC(N2C=CN=C2)C1)N1CCCS1(=O)=O	REAL250004747441	0	33	0.0	-16.79	275.63	3.76	-13.03
O=C(C1CCCN2C=NN=C12)N1CCCS1(=O)=O	REAL250004747442	0	32	0.0	-31.31	266.80	3.20	-28.11
O=C(C1=COC(CN2C=CC=N2)=C1)N1CCCS1(=O)=O	REAL250004747443	0	33	0.0	-21.00	286.73	2.44	-18.56
CCC1=CC=C(C(=O)N2CCCS2(=O)=O)C(F)=C1	REAL250004747444	0	32	0.0	-30.91	269.82	4.02	-26.89
CCOC1=C(C(=O)N2CCCS2(=O)=O)C=CS1	REAL250004747445	0	30	0.0	-17.87	267.14	2.05	-15.82
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CCCS1(=O)=O	REAL250004747449	0	33	0.0	-15.07	279.59	4.73	-10.34
CCC(=CC1=CC=CC=C1)C(=O)N1CCCS1(=O)=O	REAL250004747450	0	36	0.0	-14.98	295.89	4.98	-10.00
O=C([C@H]1C[C@H](N2C=NN=C2)C1)N1CCCS1(=O)=O	REAL250004747453	0	32	0.0	-19.73	265.32	4.37	-15.36
CN(C)S(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004748293	1	36	0.0	-41.97	297.64	0.98	-40.99
CN(C)S(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004748293	1	36	0.0	-40.60	298.26	1.04	-39.56
CC[N@H+](C)C(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748302	1	41	0.0	-39.07	324.88	2.65	-36.42
CC[N@@H+](C)C(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748302	1	41	0.0	-38.74	324.21	2.74	-36.00
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CC2=C[NH+]=CN21	REAL250004748310	0	33	0.0	-61.11	290.62	2.44	-58.67
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004748356	1	30	0.0	-64.20	269.46	2.40	-61.80
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C)[NH+]1CCCCC1	REAL250004748402	0	44	0.0	-37.28	326.51	2.24	-35.04
CN(C)S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004748503	0	39	0.0	-55.38	313.08	1.80	-53.58
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004748527	1	33	0.0	-79.03	297.76	0.18	-78.85
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH+](C)C)=CC=C1	REAL250004748591	0	38	0.0	-66.55	317.92	2.36	-64.19
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004748620	0	30	0.0	-57.14	270.05	2.35	-54.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004748725	1	33	0.0	-67.82	298.46	0.24	-67.58
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749304	0	38	0.0	-38.89	289.30	0.76	-38.13
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749304	1	38	0.0	-39.00	289.14	0.73	-38.27
CN(C)S(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004749330	0	39	0.0	-66.06	317.50	0.91	-65.15
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(CC[NH+](C)C)=CC=C1	REAL250004749907	0	41	0.0	-70.26	339.61	3.24	-67.02
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004750013	0	41	0.0	-52.11	310.77	1.43	-50.68
CC(C)C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750044	0	44	0.0	-51.27	339.92	2.49	-48.78
CC(C)C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750044	1	44	0.0	-51.27	339.92	2.49	-48.78
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750045	0	38	0.0	-49.95	300.72	1.05	-48.90
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750045	1	38	0.0	-49.95	300.72	1.05	-48.90
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750048	0	41	0.0	-41.27	316.78	1.94	-39.33
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750048	1	41	0.0	-41.27	316.78	1.94	-39.33
CC1CC2CCC(C(=O)[N-]S(=O)(=O)N(C)C)C[N@@H+]2C1	REAL250004750049	0	42	0.0	-39.88	321.57	2.25	-37.63
CC1CC2CCC(C(=O)[N-]S(=O)(=O)N(C)C)C[N@H+]2C1	REAL250004750049	1	42	0.0	-39.88	321.57	2.25	-37.63
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004750509	1	34	0.0	-66.85	296.65	3.51	-63.34
CCC(C(=O)[N-]S(=O)(=O)N1CCCC1)[NH+](CC)CC	REAL250004750539	0	44	0.0	-37.41	330.17	2.32	-35.09
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N1CCCC1)[NH+](C)C	REAL250004750632	0	41	0.0	-41.44	309.72	1.48	-39.96
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004750684	0	34	0.0	-59.35	296.39	3.51	-55.84
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750927	1	34	0.0	-45.73	293.66	2.29	-43.44
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751074	0	42	0.0	-41.67	322.91	2.04	-39.63
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751074	1	42	0.0	-41.62	322.85	2.03	-39.59
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751278	0	39	0.0	-43.47	303.23	1.74	-41.73
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751278	1	39	0.0	-43.45	303.22	1.73	-41.72
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751459	0	39	0.0	-57.66	313.46	1.67	-55.99
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751477	0	39	0.0	-65.81	330.80	1.88	-63.93
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751478	0	42	0.0	-52.26	327.10	2.20	-50.06
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751478	1	42	0.0	-52.23	327.10	2.20	-50.03
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N1CCCCC1)[NH+](C)C	REAL250004751826	0	44	0.0	-40.55	324.44	2.34	-38.21
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752003	1	37	0.0	-44.29	307.80	3.10	-41.19
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004752175	0	42	0.0	-41.94	318.41	2.59	-39.35
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004752175	1	42	0.0	-42.44	317.94	2.60	-39.84
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004752255	0	42	0.0	-56.10	328.61	2.52	-53.58
CC(C)S(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004753320	1	37	0.0	-41.85	303.31	2.76	-39.09
CC(C)S(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004753320	1	37	0.0	-40.82	304.45	2.82	-38.00
CC[N@H+](C)C(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753329	1	42	0.0	-38.73	329.80	4.47	-34.26
CC[N@@H+](C)C(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753329	1	42	0.0	-38.76	329.92	4.52	-34.24
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CC2=C[NH+]=CN21	REAL250004753339	0	34	0.0	-62.05	296.30	4.29	-57.76
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004753394	1	31	0.0	-66.01	276.72	4.14	-61.87
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)C)[NH+]1CCCCC1	REAL250004753448	0	45	0.0	-39.11	335.98	4.28	-34.83
CCC(C(=O)[N-]S(=O)(=O)C(C)C)[NH+](CC)CC	REAL250004753449	0	41	0.0	-35.68	309.98	2.88	-32.80
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753527	0	42	0.0	-38.86	325.28	3.54	-35.32
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753527	1	42	0.0	-39.66	316.76	3.33	-36.33
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753542	0	44	0.0	-39.43	347.69	4.29	-35.14
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753542	1	44	0.0	-39.42	347.70	4.29	-35.13
CC(C)S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004753571	0	40	0.0	-56.26	318.76	3.61	-52.65
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004753595	1	34	0.0	-80.89	303.91	2.03	-78.86
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)[NH+](C)C	REAL250004753597	0	38	0.0	-42.19	294.54	2.46	-39.73
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004753665	0	39	0.0	-67.53	324.37	4.15	-63.38
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004753695	0	31	0.0	-58.12	276.20	4.18	-53.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004753809	1	34	0.0	-69.25	304.64	2.09	-67.16
CC(C)S(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004754316	0	40	0.0	-57.80	302.79	2.76	-55.04
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754454	0	39	0.0	-39.49	306.00	2.73	-36.76
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754454	1	39	0.0	-39.40	306.01	2.73	-36.67
CC(C)S(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004754478	0	40	0.0	-68.09	323.93	2.56	-65.53
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC[NH+](C)C)=C1	REAL250004755084	0	42	0.0	-71.59	346.62	5.02	-66.57
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004755196	0	42	0.0	-51.99	317.02	3.22	-48.77
CC(C)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004755229	0	36	0.0	-65.10	310.87	2.50	-62.60
CC(C)C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755230	0	45	0.0	-51.96	346.38	4.27	-47.69
CC(C)C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755230	1	45	0.0	-51.96	346.38	4.27	-47.69
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755231	0	39	0.0	-50.68	306.92	2.86	-47.82
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755231	1	39	0.0	-50.68	306.92	2.86	-47.82
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755234	0	42	0.0	-50.62	328.66	3.56	-47.06
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755234	1	42	0.0	-50.62	328.66	3.56	-47.06
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004755235	0	43	0.0	-41.21	327.02	4.10	-37.11
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004755235	1	43	0.0	-41.21	327.02	4.10	-37.11
CC(=O)N(C1=CC=C(O)C=C1)S(=O)(=O)C1=CC=CC=C1	REAL250004755502	0	33	0.0	-11.52	283.47	3.00	-8.52
CC(C)CS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004756175	1	40	0.0	-41.36	320.48	3.50	-37.86
CC(C)CS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004756175	1	40	0.0	-40.39	321.87	3.51	-36.88
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CC2=C[NH+]=CN21	REAL250004756188	0	37	0.0	-61.92	313.46	5.02	-56.90
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004756229	1	34	0.0	-65.78	293.89	4.88	-60.90
CCC(C(=O)[N-]S(=O)(=O)CC(C)C)[NH+](CC)CC	REAL250004756266	0	44	0.0	-35.05	326.51	3.61	-31.44
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756337	0	45	0.0	-39.13	334.19	4.04	-35.09
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756337	1	45	0.0	-38.48	342.42	4.28	-34.20
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756352	0	47	0.0	-38.89	364.88	5.03	-33.86
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756352	1	47	0.0	-38.90	364.87	5.03	-33.87
CC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004756373	0	43	0.0	-55.92	335.93	4.35	-51.57
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004756393	0	41	0.0	-40.75	305.75	2.83	-37.92
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004756446	0	42	0.0	-67.33	341.59	4.89	-62.44
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004756472	0	34	0.0	-57.99	293.63	4.88	-53.11
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756833	1	34	0.0	-44.11	290.91	3.66	-40.45
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004756967	0	43	0.0	-57.68	320.21	3.46	-54.22
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004757070	0	42	0.0	-39.49	320.15	3.37	-36.12
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004757070	1	42	0.0	-38.97	313.49	3.24	-35.73
CC(C)CS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004757089	0	43	0.0	-67.65	341.10	3.30	-64.35
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004757374	0	39	0.0	-53.13	306.68	2.91	-50.22
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004757374	1	39	0.0	-53.14	306.69	2.90	-50.24
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCOCC1)[NH+](C)C	REAL250004758717	0	43	0.0	-42.11	320.72	1.61	-40.50
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758881	1	36	0.0	-45.63	305.22	2.42	-43.21
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004759046	0	41	0.0	-42.23	315.94	1.82	-40.41
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004759046	1	41	0.0	-54.78	322.04	1.70	-53.08
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004759124	0	41	0.0	-57.22	326.16	1.84	-55.38
O=C(C1CC1)N(CCCO)S(=O)(=O)C1=CC=CS1	REAL250004759670	0	33	0.0	-15.93	295.35	2.23	-13.70
CC(=O)N(CCCO)S(=O)(=O)C1=CC=CS1	REAL250004759671	0	29	0.0	-15.92	263.58	0.72	-15.20
CC(C)C(=O)N(CCCO)S(=O)(=O)C1=CC=CS1	REAL250004759672	0	35	0.0	-14.98	300.31	1.85	-13.13
CCCC(=O)N(CCCO)S(=O)(=O)C1=CC=CS1	REAL250004759673	0	35	0.0	-9.85	302.31	1.42	-8.43
CCC(=O)N(CCCO)S(=O)(=O)C1=CC=CS1	REAL250004759674	0	32	0.0	-10.05	280.81	0.65	-9.40
CC(=O)[N-]S(=O)(=O)N1CC[NH+](CC2=CC=CC=C2)CC1	REAL250004759704	1	39	0.0	-59.67	318.57	2.64	-57.03
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004760153	1	36	0.0	-65.44	313.70	4.16	-61.28
CCC(C(=O)[N-]S(=O)(=O)N(CC)CC)[NH+](CC)CC	REAL250004760177	0	46	0.0	-37.42	343.59	2.65	-34.77
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004760271	1	43	0.0	-41.08	325.18	2.15	-38.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004760317	0	36	0.0	-57.95	313.44	4.16	-53.79
CCN(CC)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004760541	1	36	0.0	-44.45	310.72	2.95	-41.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004760675	1	44	0.0	-40.23	340.03	2.70	-37.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004760675	1	44	0.0	-39.00	339.03	2.65	-36.35
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004760856	0	41	0.0	-41.93	320.28	2.40	-39.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004760856	1	41	0.0	-53.57	326.50	2.19	-51.38
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004761020	0	41	0.0	-56.24	330.62	2.33	-53.91
CCN(CC)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004761035	0	41	0.0	-64.65	347.85	2.53	-62.12
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004761036	0	44	0.0	-50.83	344.15	2.85	-47.98
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004761036	1	44	0.0	-50.83	344.15	2.85	-47.98
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004761781	0	47	0.0	-38.00	338.52	4.35	-33.65
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004761945	1	40	0.0	-44.75	327.77	4.90	-39.85
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004762110	0	45	0.0	-41.09	332.73	4.25	-36.84
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004762110	1	45	0.0	-53.95	343.54	4.15	-49.80
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004762188	0	45	0.0	-56.60	347.73	4.28	-52.32
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004762641	1	37	0.0	-65.66	321.16	5.70	-59.96
CCCCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004762670	0	47	0.0	-35.54	354.57	4.35	-31.19
CCCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004762764	0	44	0.0	-38.83	334.90	3.76	-35.07
CCCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004762811	0	37	0.0	-57.87	320.89	5.70	-52.17
CCCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004763042	1	37	0.0	-44.08	318.17	4.48	-39.60
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004763184	0	45	0.0	-39.52	347.42	4.20	-35.32
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004763184	1	45	0.0	-38.37	346.49	4.15	-34.22
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004763380	0	42	0.0	-40.94	327.73	3.91	-37.03
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004763380	1	42	0.0	-53.09	333.95	3.73	-49.36
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004763549	0	42	0.0	-55.75	337.96	3.87	-51.88
CCCCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004763565	0	42	0.0	-64.57	355.31	4.07	-60.50
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004763566	0	45	0.0	-50.38	351.60	4.39	-45.99
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004763566	1	45	0.0	-40.56	345.37	4.55	-36.01
CCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004764857	1	34	0.0	-41.48	283.26	1.98	-39.50
CCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004764857	1	34	0.0	-40.47	284.64	1.99	-38.48
CC[N@H+](C)C(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004764865	1	39	0.0	-38.28	309.99	3.66	-34.62
CC[N@@H+](C)C(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004764865	1	39	0.0	-38.32	310.11	3.70	-34.62
CCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004764874	0	31	0.0	-61.65	276.23	3.51	-58.14
CCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004764942	1	28	0.0	-65.26	256.66	3.35	-61.91
CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1CC1=CC=CC=C1	REAL250004764962	1	40	0.0	-40.81	329.37	4.47	-36.34
CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1CC1=CC=CC=C1	REAL250004764962	1	40	0.0	-36.72	321.98	3.85	-32.87
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2=CC=[NH+]C=C2)N=C1	REAL250004764975	1	34	0.0	-71.61	301.30	1.67	-69.94
CCS(=O)(=O)[N-]C(=O)C(C(C)C)[NH+]1CCCCC1	REAL250004765016	0	42	0.0	-37.02	312.96	3.22	-33.80
CCC(C(=O)[N-]S(=O)(=O)CC)[NH+](CC)CC	REAL250004765017	0	38	0.0	-35.40	289.74	2.05	-33.35
CC[NH+](CC)C(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004765035	1	42	0.0	-36.92	325.81	4.01	-32.91
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC	REAL250004765111	0	39	0.0	-38.48	305.22	2.75	-35.73
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC	REAL250004765111	1	39	0.0	-38.47	305.20	2.76	-35.71
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CC	REAL250004765127	0	41	0.0	-39.06	327.64	3.50	-35.56
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CC	REAL250004765127	1	41	0.0	-39.04	327.64	3.50	-35.54
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL250004765164	0	40	0.0	-73.28	328.24	4.44	-68.84
CCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004765165	0	37	0.0	-55.60	298.70	2.83	-52.77
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004765192	1	31	0.0	-80.26	284.10	1.20	-79.06
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004765272	0	36	0.0	-67.20	304.31	3.37	-63.83
CCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004765317	0	28	0.0	-57.56	256.40	3.35	-54.21
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004765430	1	31	0.0	-68.81	284.83	1.26	-67.55
CCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004765985	0	37	0.0	-57.50	282.98	1.94	-55.56
CCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004766166	0	37	0.0	-67.41	303.87	1.78	-65.63
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC[NH+](C)C)=C1	REAL250004766857	0	39	0.0	-71.08	326.81	4.20	-66.88
CCS(=O)(=O)[N-]C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL250004766941	0	40	0.0	-49.45	328.53	4.26	-45.19
CCS(=O)(=O)[N-]C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL250004766941	1	40	0.0	-50.22	327.42	4.16	-46.06
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004766986	0	39	0.0	-51.67	297.21	2.41	-49.26
CCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004767023	0	33	0.0	-64.49	290.81	1.72	-62.77
CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC(C)C)C1	REAL250004767025	0	42	0.0	-41.36	319.86	3.63	-37.73
CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC(C)C)C1	REAL250004767025	1	42	0.0	-41.36	319.86	3.63	-37.73
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC)C1	REAL250004767028	0	39	0.0	-40.39	302.38	2.95	-37.44
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC)C1	REAL250004767028	1	39	0.0	-40.39	302.38	2.95	-37.44
CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004767029	0	40	0.0	-47.55	312.75	3.11	-44.44
CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004767029	1	40	0.0	-47.55	312.75	3.11	-44.44
C[N@H+](CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCSC1	REAL250004767873	1	38	0.0	-42.56	315.00	3.55	-39.01
C[N@@H+](CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCSC1	REAL250004767873	1	38	0.0	-41.34	314.78	3.55	-37.79
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CC2=C[NH+]=CN21	REAL250004767886	0	35	0.0	-59.00	301.87	5.22	-53.78
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004767928	1	32	0.0	-66.63	288.25	4.91	-61.72
CCC(C(=O)[N-]S(=O)(=O)CC1CC1)[NH+](CC)CC	REAL250004767968	0	42	0.0	-36.29	321.62	3.56	-32.73
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768043	0	43	0.0	-39.33	336.81	4.31	-35.02
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768043	1	43	0.0	-40.14	328.54	4.07	-36.07
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768057	0	45	0.0	-39.93	359.23	5.07	-34.86
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768057	1	45	0.0	-39.91	359.23	5.07	-34.84
O=C([N-]S(=O)(=O)CC1CC1)C1CC[NH+](C2CC2)CC1	REAL250004768079	0	41	0.0	-56.83	325.89	4.18	-52.65
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1CC1)[NH+](C)C	REAL250004768097	0	39	0.0	-38.77	300.80	3.21	-35.56
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768150	0	40	0.0	-68.28	335.91	4.93	-63.35
O=C([N-]S(=O)(=O)CC1CC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004768178	0	32	0.0	-58.75	287.99	4.91	-53.84
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768546	1	32	0.0	-44.82	284.22	3.66	-41.16
O=C([N-]S(=O)(=O)CC1CC1)C12CCC[NH+](CCC1)C2	REAL250004768685	0	41	0.0	-58.56	314.59	3.50	-55.06
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768793	0	40	0.0	-39.99	308.14	3.25	-36.74
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768793	1	40	0.0	-39.80	308.47	3.26	-36.54
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768814	0	41	0.0	-68.41	335.46	3.34	-65.07
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769112	0	37	0.0	-41.81	294.82	3.11	-38.70
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769112	1	37	0.0	-54.03	301.04	2.95	-51.08
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769390	0	37	0.0	-56.72	305.05	3.08	-53.64
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004769395	0	43	0.0	-52.59	328.80	3.96	-48.63
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769422	0	37	0.0	-65.49	322.40	3.27	-62.22
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769423	0	40	0.0	-51.40	318.69	3.60	-47.80
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769423	1	40	0.0	-51.40	318.69	3.60	-47.80
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769426	0	43	0.0	-51.21	340.19	4.35	-46.86
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769426	1	43	0.0	-51.21	340.19	4.35	-46.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004769810	1	36	0.0	-65.58	308.69	3.74	-61.84
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004769953	0	36	0.0	-58.06	308.43	3.74	-54.32
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770165	1	36	0.0	-44.48	303.84	2.52	-41.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004770289	0	44	0.0	-39.67	327.51	2.13	-37.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004770289	1	44	0.0	-39.70	337.99	2.34	-37.36
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004770465	0	41	0.0	-53.58	320.66	1.80	-51.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004770465	1	41	0.0	-42.15	315.25	1.97	-40.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004770626	0	41	0.0	-56.39	325.48	1.91	-54.48
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770641	0	44	0.0	-50.90	338.34	2.47	-48.43
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770641	1	44	0.0	-50.90	338.34	2.47	-48.43
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004771060	0	35	0.0	-63.29	312.19	3.39	-59.90
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004771060	1	35	0.0	-63.29	312.19	3.39	-59.90
CCOCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004771084	0	45	0.0	-35.73	342.07	1.85	-33.88
CCOCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004771439	0	35	0.0	-42.86	309.20	2.17	-40.69
CCOCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004771439	1	35	0.0	-42.86	309.20	2.17	-40.69
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004771571	0	43	0.0	-37.93	332.59	1.72	-36.21
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004771571	1	43	0.0	-37.89	331.84	1.76	-36.13
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004771751	0	40	0.0	-40.09	318.77	1.60	-38.49
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004771751	1	40	0.0	-51.54	324.99	1.42	-50.12
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004771915	0	40	0.0	-54.10	329.18	1.55	-52.55
CCOCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004771930	0	40	0.0	-62.68	346.34	1.75	-60.93
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004771931	0	43	0.0	-48.89	342.63	2.07	-46.82
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004771931	1	43	0.0	-48.89	342.63	2.07	-46.82
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004772337	0	37	0.0	-65.72	317.22	5.44	-60.28
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004772337	1	37	0.0	-65.72	317.22	5.44	-60.28
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004772486	0	37	0.0	-57.92	316.96	5.44	-52.48
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772705	1	37	0.0	-44.17	314.24	4.22	-39.95
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004772837	0	45	0.0	-39.63	343.49	3.94	-35.69
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004772837	1	45	0.0	-38.43	342.55	3.89	-34.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004773028	0	42	0.0	-53.21	330.02	3.48	-49.73
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004773028	1	42	0.0	-53.19	330.02	3.47	-49.72
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004773194	0	42	0.0	-55.80	334.02	3.61	-52.19
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004773210	0	45	0.0	-50.48	347.67	4.13	-46.35
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004773210	1	45	0.0	-50.48	347.67	4.13	-46.35
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)[NH+](CC)CC	REAL250004773629	0	41	0.0	-40.65	323.34	2.01	-38.64
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)[NH+](C)C	REAL250004773712	0	38	0.0	-43.37	302.48	1.50	-41.87
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773951	1	31	0.0	-50.18	285.02	2.02	-48.16
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004774061	0	39	0.0	-44.82	316.01	1.74	-43.08
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004774061	1	39	0.0	-44.26	308.99	1.66	-42.60
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004774221	0	36	0.0	-59.47	301.86	1.29	-58.18
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004774221	1	36	0.0	-59.46	301.84	1.30	-58.16
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004774352	0	36	0.0	-61.46	306.05	1.43	-60.03
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004774365	0	39	0.0	-56.69	319.50	1.95	-54.74
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004774365	1	39	0.0	-56.69	319.50	1.95	-54.74
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004774691	0	45	0.0	-37.35	344.87	2.37	-34.98
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774835	1	38	0.0	-42.93	329.47	2.92	-40.01
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004774983	0	43	0.0	-40.19	339.04	2.34	-37.85
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004774983	1	43	0.0	-51.69	345.26	2.16	-49.53
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004775056	0	43	0.0	-54.23	349.25	2.30	-51.93
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004775507	1	37	0.0	-66.70	311.01	5.67	-61.03
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004775536	0	47	0.0	-35.48	343.66	4.42	-31.06
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004775630	0	44	0.0	-41.03	322.82	3.63	-37.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004775677	0	37	0.0	-58.66	310.75	5.66	-53.00
CCC(CC)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004775908	1	37	0.0	-44.73	308.02	4.45	-40.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004776050	0	45	0.0	-39.38	329.80	4.02	-35.36
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004776050	1	45	0.0	-39.68	331.31	4.04	-35.64
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004776246	0	42	0.0	-53.93	324.22	3.72	-50.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004776246	1	42	0.0	-53.97	323.81	3.70	-50.27
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004776415	0	42	0.0	-56.64	328.24	3.86	-52.78
CCC(CC)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004776431	0	42	0.0	-65.82	345.56	4.03	-61.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004776432	0	45	0.0	-41.19	335.65	4.54	-36.65
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004776432	1	45	0.0	-41.19	335.65	4.54	-36.65
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004776851	1	35	0.0	-63.45	309.07	3.30	-60.15
CCC(C(=O)[N-]S(=O)(=O)C(C)COC)[NH+](CC)CC	REAL250004776875	0	45	0.0	-34.57	342.18	1.99	-32.58
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004776967	0	42	0.0	-38.48	322.14	1.22	-37.26
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004777012	0	35	0.0	-55.99	308.81	3.30	-52.69
COCC(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004777230	1	35	0.0	-42.90	305.04	2.05	-40.85
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004777362	0	43	0.0	-37.84	327.68	1.64	-36.20
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004777362	1	43	0.0	-37.94	338.13	1.93	-36.01
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004777542	0	40	0.0	-51.67	321.86	1.33	-50.34
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004777542	1	40	0.0	-39.98	315.63	1.49	-38.49
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004777706	0	40	0.0	-54.22	325.88	1.46	-52.76
COCC(C)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004777721	0	40	0.0	-62.96	342.97	1.71	-61.25
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004777722	0	43	0.0	-49.02	339.27	2.02	-47.00
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004777722	1	43	0.0	-49.02	339.27	2.02	-47.00
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=CN=CN2C=C1	REAL250004778167	0	33	0.0	-67.21	291.00	2.79	-64.42
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004778167	1	33	0.0	-67.21	291.00	2.79	-64.42
CCC(C(=O)[N-]S(=O)(=O)C1CCOC1)[NH+](CC)CC	REAL250004778196	0	43	0.0	-36.55	320.32	1.18	-35.37
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778568	1	33	0.0	-45.85	286.97	1.53	-44.32
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778710	0	41	0.0	-38.45	310.64	1.16	-37.29
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778710	1	41	0.0	-38.63	310.88	1.11	-37.52
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778906	0	38	0.0	-54.69	303.78	0.82	-53.87
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778906	1	38	0.0	-52.28	303.45	0.81	-51.47
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004779075	0	38	0.0	-54.83	307.71	0.95	-53.88
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779091	0	38	0.0	-63.59	324.62	1.12	-62.47
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004779092	0	41	0.0	-42.44	315.23	1.64	-40.80
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004779092	1	41	0.0	-42.44	315.23	1.64	-40.80
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004779590	1	40	0.0	-43.93	330.63	5.06	-38.87
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004779755	0	45	0.0	-53.03	346.41	4.31	-48.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004779755	1	45	0.0	-53.00	346.42	4.30	-48.70
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004779833	0	45	0.0	-55.72	350.60	4.43	-51.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004780737	0	36	0.0	-61.02	311.64	3.41	-57.61
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004780777	1	33	0.0	-64.67	292.06	3.28	-61.39
CCC(C(=O)[N-]S(=O)(=O)N(C)CC)[NH+](CC)CC	REAL250004780816	0	43	0.0	-35.10	323.83	2.18	-32.92
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780888	0	44	0.0	-39.17	341.10	2.66	-36.51
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780888	1	44	0.0	-38.98	340.50	2.68	-36.30
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780901	0	46	0.0	-39.33	363.04	3.47	-35.86
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780901	1	46	0.0	-39.29	363.04	3.47	-35.82
CCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004780921	0	42	0.0	-55.75	334.00	2.74	-53.01
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004780941	1	40	0.0	-40.68	303.53	1.26	-39.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004780994	0	41	0.0	-67.39	339.61	3.27	-64.12
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004781021	0	33	0.0	-57.29	291.80	3.27	-54.02
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004781367	1	33	0.0	-44.07	289.08	2.05	-42.02
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004781490	0	42	0.0	-57.66	318.38	1.86	-55.80
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004781588	1	41	0.0	-40.22	318.18	1.79	-38.43
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004781588	1	41	0.0	-40.22	318.15	1.79	-38.43
CCN(C)S(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004781607	0	42	0.0	-66.60	339.27	1.83	-64.77
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004781887	0	38	0.0	-53.04	304.85	1.30	-51.74
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004781887	1	38	0.0	-41.91	298.52	1.49	-40.42
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004782147	0	38	0.0	-55.99	308.76	1.42	-54.57
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004782152	0	44	0.0	-52.04	332.60	2.36	-49.68
CCN(C)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004782179	0	38	0.0	-63.91	326.21	1.64	-62.27
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004782180	0	41	0.0	-41.58	316.18	2.14	-39.44
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004782180	1	41	0.0	-41.58	316.18	2.14	-39.44
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)CC)C1	REAL250004782183	0	44	0.0	-41.51	337.67	2.89	-38.62
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)CC)C1	REAL250004782183	1	44	0.0	-41.51	337.67	2.89	-38.62
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N1CCOCC1)[NH+](C)C	REAL250004782509	0	42	0.0	-42.07	320.91	0.23	-41.84
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782659	1	35	0.0	-44.14	299.05	0.68	-43.46
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782815	0	40	0.0	-52.88	315.88	-0.05	-52.93
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782815	1	40	0.0	-41.56	309.65	0.17	-41.39
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782889	0	40	0.0	-55.40	320.00	0.11	-55.29
COCCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004783503	1	38	0.0	-40.58	316.92	1.05	-39.53
COCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004783503	1	38	0.0	-39.67	318.31	1.06	-38.61
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004783516	0	35	0.0	-59.45	309.91	2.58	-56.87
COCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004783554	1	32	0.0	-63.16	290.33	2.43	-60.73
CCC(C(=O)[N-]S(=O)(=O)CCOC)[NH+](CC)CC	REAL250004783592	0	42	0.0	-34.06	322.95	1.16	-32.90
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783663	0	43	0.0	-37.26	338.90	1.84	-35.42
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783663	1	43	0.0	-37.23	338.87	1.83	-35.40
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783675	0	45	0.0	-38.11	361.32	2.58	-35.53
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783675	1	45	0.0	-38.10	361.31	2.58	-35.52
COCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004783694	0	41	0.0	-53.85	332.38	1.90	-51.95
COCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004783715	0	39	0.0	-39.56	302.20	0.38	-39.18
COCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004783790	0	32	0.0	-55.86	290.07	2.43	-53.43
COCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004784129	1	32	0.0	-42.85	287.35	1.20	-41.65
COCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004784247	0	41	0.0	-55.86	316.66	1.01	-54.85
COCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004784342	0	40	0.0	-37.82	310.73	0.75	-37.07
COCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004784342	1	40	0.0	-37.12	315.66	0.87	-36.25
COCCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004784361	0	41	0.0	-65.38	337.55	0.85	-64.53
COCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004784633	0	37	0.0	-39.98	296.91	0.63	-39.35
COCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004784633	1	37	0.0	-51.49	303.13	0.45	-51.04
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004784882	0	37	0.0	-54.03	307.15	0.59	-53.44
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004784887	0	43	0.0	-50.31	330.88	1.49	-48.82
COCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004784911	0	37	0.0	-62.63	324.49	0.79	-61.84
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004784912	0	40	0.0	-48.81	320.78	1.10	-47.71
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004784912	1	40	0.0	-48.81	320.78	1.10	-47.71
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004784915	0	43	0.0	-48.85	342.27	1.87	-46.98
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004784915	1	43	0.0	-48.85	342.27	1.87	-46.98
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004785295	0	31	0.0	-70.30	290.45	3.38	-66.92
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004785295	1	31	0.0	-70.30	290.45	3.38	-66.92
COC(=O)CS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004785642	1	31	0.0	-49.45	287.47	2.15	-47.30
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004785764	0	39	0.0	-45.11	316.71	1.87	-43.24
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004785764	1	39	0.0	-44.04	315.92	1.81	-42.23
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004785939	0	36	0.0	-58.17	303.24	1.41	-56.76
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004785939	1	36	0.0	-58.14	303.25	1.40	-56.74
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004786100	0	36	0.0	-60.63	307.41	1.54	-59.09
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C1	REAL250004786115	0	39	0.0	-55.53	320.90	2.05	-53.48
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C1	REAL250004786115	1	39	0.0	-55.53	320.90	2.05	-53.48
CC(=O)N(C1=CC=CC(O)=C1)S(=O)(=O)C1=CC=CC=C1	REAL250004786462	0	33	0.0	-14.27	289.35	3.93	-10.34
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)[NH+](C)C	REAL250004786844	0	35	0.0	-38.89	285.41	1.79	-37.10
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787046	1	28	0.0	-42.40	270.95	2.62	-39.78
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787243	0	33	0.0	-50.52	286.73	1.87	-48.65
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787243	1	33	0.0	-50.54	286.72	1.88	-48.66
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787336	0	33	0.0	-52.92	290.73	2.01	-50.91
CCCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004788260	1	37	0.0	-41.55	304.75	2.76	-38.79
CCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004788260	1	37	0.0	-40.55	306.14	2.78	-37.77
CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)[N@H+](C)CC	REAL250004788269	1	42	0.0	-38.41	331.62	4.48	-33.93
CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)[N@@H+](C)CC	REAL250004788269	1	42	0.0	-38.34	331.49	4.45	-33.89
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004788279	0	34	0.0	-61.77	297.73	4.30	-57.47
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004788334	1	31	0.0	-65.66	278.16	4.14	-61.52
CCCS(=O)(=O)[N-]C(=O)C(C(C)C)[NH+]1CCCCC1	REAL250004788388	0	45	0.0	-38.68	337.42	4.31	-34.37
CCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004788389	0	41	0.0	-34.88	310.04	2.94	-31.94
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCC	REAL250004788467	0	42	0.0	-38.55	326.73	3.55	-35.00
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCC	REAL250004788467	1	42	0.0	-38.52	326.70	3.54	-34.98
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CCC	REAL250004788482	0	44	0.0	-39.12	349.14	4.29	-34.83
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CCC	REAL250004788482	1	44	0.0	-39.09	349.14	4.29	-34.80
CCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004788511	0	40	0.0	-55.93	320.20	3.61	-52.32
CCCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004788535	1	34	0.0	-80.49	305.60	1.99	-78.50
CCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004788537	0	38	0.0	-38.24	290.57	2.37	-35.87
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004788605	0	39	0.0	-67.36	325.81	4.15	-63.21
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004788635	0	31	0.0	-57.93	277.90	4.14	-53.79
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004788749	1	34	0.0	-68.93	306.33	2.05	-66.88
CCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004789256	0	40	0.0	-57.61	304.48	2.73	-54.88
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004789394	0	39	0.0	-39.12	298.56	2.47	-36.65
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004789394	1	39	0.0	-39.14	297.81	2.50	-36.64
CCCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004789418	0	40	0.0	-67.55	325.37	2.56	-64.99
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC[NH+](C)C)=C1	REAL250004790024	0	42	0.0	-71.44	348.31	4.98	-66.46
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004790136	0	42	0.0	-51.79	318.69	3.20	-48.59
CCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004790169	0	36	0.0	-64.59	312.31	2.51	-62.08
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC(C)C)C1	REAL250004790170	0	45	0.0	-51.75	347.75	4.27	-47.48
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC(C)C)C1	REAL250004790170	1	45	0.0	-51.75	347.75	4.27	-47.48
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004790171	0	39	0.0	-40.64	302.38	2.99	-37.65
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004790171	1	39	0.0	-40.64	302.38	2.99	-37.65
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC)C1	REAL250004790174	0	42	0.0	-50.40	330.09	3.58	-46.82
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC)C1	REAL250004790174	1	42	0.0	-50.40	330.09	3.58	-46.82
CCCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004790175	0	43	0.0	-47.73	334.25	3.90	-43.83
CCCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004790175	1	43	0.0	-47.73	334.25	3.90	-43.83
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1=NOC=C1)[NH+](C)C	REAL250004790931	0	38	0.0	-45.50	303.20	1.58	-43.92
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004791138	1	31	0.0	-49.22	288.58	2.44	-46.78
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004791346	0	36	0.0	-58.26	304.36	1.69	-56.57
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004791346	1	36	0.0	-58.49	304.35	1.70	-56.79
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004791444	0	36	0.0	-60.46	308.36	1.83	-58.63
C[N@H+](CC(=O)[N-]S(=O)(=O)CCCF)C1CCSC1	REAL250004792074	1	37	0.0	-41.99	312.73	2.91	-39.08
C[N@@H+](CC(=O)[N-]S(=O)(=O)CCCF)C1CCSC1	REAL250004792074	1	37	0.0	-43.00	311.34	2.90	-40.10
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CC2=C[NH+]=CN21	REAL250004792085	0	34	0.0	-62.69	304.32	4.44	-58.25
O=C([N-]S(=O)(=O)CCCF)C1=CC2=C[NH+]=CN2C=C1	REAL250004792121	1	31	0.0	-66.55	284.75	4.28	-62.27
CCC(C(=O)[N-]S(=O)(=O)CCCF)[NH+](CC)CC	REAL250004792157	0	41	0.0	-38.02	314.63	2.73	-35.29
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792227	0	42	0.0	-39.74	333.30	3.68	-36.06
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792227	1	42	0.0	-39.70	333.29	3.68	-36.02
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792238	0	44	0.0	-40.53	355.73	4.43	-36.10
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792238	1	44	0.0	-40.50	355.73	4.43	-36.07
O=C([N-]S(=O)(=O)CCCF)C1CC[NH+](C2CC2)CC1	REAL250004792254	0	40	0.0	-56.89	326.79	3.75	-53.14
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CCCF)[NH+](C)C	REAL250004792275	0	38	0.0	-42.00	296.61	2.23	-39.77
O=C([N-]S(=O)(=O)CCCF)C1=CN2C=[NH+]C=C2C=C1	REAL250004792349	0	31	0.0	-58.68	284.49	4.28	-54.40
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792681	1	31	0.0	-45.24	281.76	3.06	-42.18
O=C([N-]S(=O)(=O)CCCF)C12CCC[NH+](CCC1)C2	REAL250004792799	0	40	0.0	-58.24	311.07	2.87	-55.37
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792888	0	39	0.0	-39.55	310.08	2.73	-36.82
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792888	1	39	0.0	-40.69	311.02	2.77	-37.92
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792906	0	40	0.0	-68.35	331.96	2.70	-65.65
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793170	0	36	0.0	-54.08	297.55	2.30	-51.78
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793170	1	36	0.0	-41.73	291.33	2.48	-39.25
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793409	0	36	0.0	-56.59	301.75	2.44	-54.15
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004793414	0	42	0.0	-52.45	325.29	3.32	-49.13
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CCCF	REAL250004793437	0	36	0.0	-65.46	318.90	2.65	-62.81
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793438	0	39	0.0	-51.33	315.20	2.96	-48.37
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793438	1	39	0.0	-51.33	315.20	2.96	-48.37
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793442	0	42	0.0	-51.30	336.69	3.70	-47.60
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793442	1	42	0.0	-51.30	336.69	3.70	-47.60
CCCCCCOCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793444	0	43	0.0	-11.76	339.53	5.33	-6.43
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(N)=O)S1	REAL250004793445	0	32	0.0	-18.16	281.01	0.27	-17.89
CCC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793446	0	43	0.0	-10.36	343.32	7.02	-3.34
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(Cl)O1	REAL250004793447	0	28	0.0	-11.90	255.64	3.72	-8.18
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN(C)N=C1	REAL250004793448	0	35	0.0	-19.09	296.99	4.12	-14.97
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CSC=C1	REAL250004793449	0	34	0.0	-10.31	291.57	4.53	-5.78
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(F)C(F)=C1	REAL250004793450	0	31	0.0	-13.49	266.29	4.13	-9.36
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1F	REAL250004793451	0	35	0.0	-15.45	285.76	3.10	-12.35
CC1=C(C)SC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793452	0	34	0.0	-13.81	288.00	4.99	-8.82
CC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793453	0	35	0.0	-15.36	297.85	5.28	-10.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004793454	0	37	0.0	-23.31	305.60	0.78	-22.53
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C#N)=C1	REAL250004793455	0	32	0.0	-18.68	274.35	4.87	-13.81
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCC1	REAL250004793456	0	40	0.0	-9.41	298.69	5.06	-4.35
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC=C1Cl	REAL250004793457	0	34	0.0	-12.48	295.00	5.31	-7.17
CCC1=CC=CC(OCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793458	0	41	0.0	-11.70	331.84	6.24	-5.46
CC1=CC=C(OCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793459	0	38	0.0	-12.48	309.39	5.38	-7.10
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(F)=CC(F)=C1	REAL250004793460	0	31	0.0	-10.04	262.97	3.87	-6.17
COC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793461	0	38	0.0	-11.22	309.55	4.24	-6.98
COC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793462	0	41	0.0	-11.78	329.93	4.87	-6.91
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004793463	0	38	0.0	-11.71	302.61	5.30	-6.41
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)S1	REAL250004793464	0	34	0.0	-10.99	286.41	4.30	-6.69
CCC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793465	0	41	0.0	-15.06	336.76	7.72	-7.34
CC1=CC=CC(OC(C)C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793466	0	41	0.0	-19.00	324.92	6.13	-12.87
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1F	REAL250004793467	0	34	0.0	-13.36	276.90	4.45	-8.91
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1C	REAL250004793468	0	38	0.0	-13.28	299.65	3.78	-9.50
CCCCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793469	0	43	0.0	-13.70	339.27	7.50	-6.20
CC(C)S(=O)(=O)N(C)C(=O)CCN1CCSC1=O	REAL250004793470	0	36	0.0	-20.76	306.12	2.62	-18.14
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793471	0	34	0.0	-12.20	277.17	0.23	-11.97
CC(=O)C1=CN(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793472	0	37	0.0	-16.52	287.17	3.41	-13.11
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCC1C2	REAL250004793473	0	38	0.0	-14.10	284.32	5.22	-8.88
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC=C1Cl	REAL250004793474	0	31	0.0	-15.43	273.33	5.18	-10.25
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(F)C=C1	REAL250004793475	0	31	0.0	-14.07	263.33	4.78	-9.29
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(Cl)C=C1	REAL250004793476	0	31	0.0	-13.68	273.65	5.23	-8.45
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CS1	REAL250004793477	0	31	0.0	-10.84	271.46	3.99	-6.85
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004793478	0	36	0.0	-14.77	300.15	6.13	-8.64
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004793479	0	43	0.0	-13.55	329.52	6.82	-6.73
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)SC=C1	REAL250004793480	0	31	0.0	-11.79	254.59	3.32	-8.47
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793481	0	31	0.0	-13.83	269.50	4.43	-9.40
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(Cl)=C1	REAL250004793482	0	31	0.0	-15.10	270.22	5.00	-10.10
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CO1	REAL250004793483	0	32	0.0	-14.96	276.44	4.46	-10.50
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793484	0	35	0.0	-14.63	282.82	3.81	-10.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC=C1F	REAL250004793485	0	31	0.0	-15.32	259.16	3.79	-11.53
CC(=O)NC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793486	0	38	0.0	-18.39	311.26	3.54	-14.85
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CC=C1	REAL250004793487	0	37	0.0	-10.01	302.60	5.69	-4.32
CC(C)S(=O)(=O)N(C)C(=O)CC1=CNC2=CC=CC=C12	REAL250004793488	0	38	0.0	-13.30	312.19	4.88	-8.42
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793489	0	40	0.0	-13.99	317.09	6.63	-7.36
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=C(F)C=C1	REAL250004793490	0	37	0.0	-11.29	306.84	5.64	-5.65
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(F)=C1	REAL250004793491	0	35	0.0	-10.42	288.23	3.30	-7.12
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2S1	REAL250004793492	0	34	0.0	-14.65	293.81	6.03	-8.62
CC1=CC2=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CN2C=C1	REAL250004793493	0	37	0.0	-16.07	308.24	6.78	-9.29
COCC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793494	0	38	0.0	-15.55	308.55	4.21	-11.34
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=CC=C2S1	REAL250004793495	0	36	0.0	-16.91	306.41	6.54	-10.37
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=C(N1)SC=C2	REAL250004793496	0	32	0.0	-11.65	274.09	4.08	-7.57
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(Cl)=CN1C	REAL250004793497	0	32	0.0	-10.71	259.91	3.37	-7.34
CC(C)=CC1C(C(=O)N(C)S(=O)(=O)C(C)C)C1(C)C	REAL250004793498	0	44	0.0	-14.90	337.63	6.86	-8.04
COC1=CC=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793499	0	41	0.0	-12.20	332.11	4.99	-7.21
CC1=CC=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793500	0	40	0.0	-10.05	324.01	6.35	-3.70
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793501	0	35	0.0	-16.65	285.43	4.00	-12.65
COC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793502	0	38	0.0	-12.04	310.71	4.18	-7.86
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2OCOC2=C1	REAL250004793503	0	34	0.0	-16.68	282.58	3.38	-13.30
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C#N)C=C1	REAL250004793504	0	32	0.0	-16.57	274.21	4.89	-11.68
CC1=CC=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793505	0	34	0.0	-11.55	272.02	4.26	-7.29
CC1=CC(C)=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793506	0	37	0.0	-12.08	293.01	5.07	-7.01
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCC1	REAL250004793507	0	40	0.0	-8.81	307.81	5.32	-3.49
CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793508	0	38	0.0	-14.88	304.89	4.76	-10.12
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(F)=C1	REAL250004793509	0	31	0.0	-15.85	262.37	4.77	-11.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(F)C=C1F	REAL250004793510	0	31	0.0	-13.67	265.57	3.86	-9.81
COC1=CC=CC=C1CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793511	0	41	0.0	-12.22	330.93	5.05	-7.17
CC1=CC=CC(C)=C1OCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793512	0	41	0.0	-12.15	331.82	6.28	-5.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC2=CC=CC=C12	REAL250004793513	0	34	0.0	-10.50	288.80	5.28	-5.22
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CC=C1C#N	REAL250004793514	0	36	0.0	-23.91	312.15	6.51	-17.40
CC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793515	0	43	0.0	-10.77	337.18	6.72	-4.05
CC1=NN(C)C(C)=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793516	0	40	0.0	-14.80	314.17	3.35	-11.45
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN1C	REAL250004793517	0	34	0.0	-15.89	273.26	2.67	-13.22
CC1=NN(CCC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793518	0	40	0.0	-11.62	320.68	3.69	-7.93
CC(NC(=O)C(C)(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793519	0	43	0.0	-14.73	335.97	2.91	-11.82
CC(C)S(=O)(=O)N(C)C(=O)CCNC(=O)C(C)(C)C	REAL250004793520	0	43	0.0	-16.97	338.02	2.23	-14.74
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1	REAL250004793521	0	37	0.0	-14.84	304.36	3.89	-10.95
CCCC1=NNC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793521	1	37	0.0	-14.10	298.24	3.60	-10.50
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=CC=CN2N=C1	REAL250004793522	0	33	0.0	-21.43	276.61	2.66	-18.77
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793523	0	37	0.0	-14.23	299.81	6.15	-8.08
COC1=CC=CC(C=CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793524	0	39	0.0	-18.08	322.80	5.57	-12.51
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793525	0	37	0.0	-11.04	296.01	5.39	-5.65
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC=C1F	REAL250004793526	0	34	0.0	-13.91	281.06	4.68	-9.23
CC1=CC=CC=C1OCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793527	0	38	0.0	-12.46	308.06	5.42	-7.04
CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793528	0	34	0.0	-12.49	273.67	4.62	-7.87
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004793529	0	37	0.0	-12.70	292.09	5.22	-7.48
CC(C)S(=O)(=O)N(C)C(=O)CSC1=CC=NC=C1	REAL250004793530	0	34	0.0	-12.12	292.73	3.49	-8.63
CC(C)S(=O)(=O)N(C)C(=O)C(C)OC1=CC=CC=C1	REAL250004793531	0	38	0.0	-19.27	307.48	5.70	-13.57
COC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793532	0	38	0.0	-11.76	305.28	3.94	-7.82
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCCC1	REAL250004793533	0	43	0.0	-8.63	323.38	5.86	-2.77
CC(C)S(=O)(=O)N(C)C(=O)CCCC1=CC=CS1	REAL250004793534	0	37	0.0	-10.82	308.86	5.32	-5.50
CCC1=C(C)C=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793535	0	37	0.0	-13.60	309.23	5.76	-7.84
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2OC1	REAL250004793536	0	37	0.0	-15.76	299.51	5.13	-10.63
CCC1=C(C)SC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793537	0	37	0.0	-14.54	307.56	5.71	-8.83
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793538	0	33	0.0	-15.26	278.85	2.95	-12.31
CC(C)S(=O)(=O)N(C)C(=O)CCN1C(=O)CCC1=O	REAL250004793539	0	37	0.0	-16.46	302.48	2.08	-14.38
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793540	0	33	0.0	-17.25	293.16	4.27	-12.98
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(Cl)C=C1F	REAL250004793541	0	31	0.0	-13.41	275.89	4.31	-9.10
CC(C)S(=O)(=O)N(C)C(=O)C1CCCN(C(N)=O)C1	REAL250004793542	0	40	0.0	-18.93	310.27	1.25	-17.68
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)O1	REAL250004793543	0	34	0.0	-12.30	278.49	3.47	-8.83
CC1=CC=CC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793544	0	38	0.0	-15.15	311.45	6.80	-8.35
CC1=CC=CC(OCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793545	0	38	0.0	-11.80	311.46	5.50	-6.30
CC1=CC=C(OCC(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004793546	0	41	0.0	-12.79	326.39	5.92	-6.87
CC1=CC=C(OCCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793547	0	41	0.0	-10.53	327.01	4.94	-5.59
CCC1=CC=C(OCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793548	0	41	0.0	-11.38	332.94	6.27	-5.11
CC(C)S(=O)(=O)N(C)C(=O)COC1=CC=C(F)C=C1	REAL250004793549	0	35	0.0	-11.29	296.46	4.89	-6.40
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(Cl)S1	REAL250004793550	0	28	0.0	-13.31	263.93	4.26	-9.05
CC1=CC=CC(C=CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793551	0	38	0.0	-15.94	314.73	6.94	-9.00
CC(=O)N1CCC(C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004793552	0	41	0.0	-23.77	314.59	3.65	-20.12
CC1=CC=CC2=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CN21	REAL250004793553	0	37	0.0	-16.65	307.72	6.70	-9.95
CC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793554	0	37	0.0	-11.00	297.70	5.35	-5.65
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004793555	0	37	0.0	-24.86	303.59	0.70	-24.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCCC2=C1	REAL250004793556	0	38	0.0	-14.17	300.27	6.46	-7.71
CC1=NOC(C)=C1CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793557	0	39	0.0	-13.69	319.77	4.46	-9.23
COCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793558	0	38	0.0	-15.33	308.45	4.23	-11.10
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004793559	0	35	0.0	-21.06	291.43	1.49	-19.57
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C2CCCC2=C1	REAL250004793560	0	41	0.0	-11.47	326.76	6.79	-4.68
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CC=C1F	REAL250004793561	0	37	0.0	-9.60	308.16	5.72	-3.88
CC1=CC=C(OCC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793562	0	41	0.0	-12.41	329.47	6.08	-6.33
CC(C)S(=O)(=O)N(C)C(=O)CSCC#N	REAL250004793563	0	29	0.0	-17.34	264.04	3.00	-14.34
CC(C)OC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793564	0	41	0.0	-14.26	322.84	5.39	-8.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2O1	REAL250004793565	0	34	0.0	-13.88	288.00	5.63	-8.25
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCCCC2=C1	REAL250004793566	0	41	0.0	-15.99	315.79	7.08	-8.91
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1=CC=CC=C1	REAL250004793567	0	40	0.0	-10.26	311.06	5.87	-4.39
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=C(CCC2)S1	REAL250004793568	0	35	0.0	-13.92	293.81	5.66	-8.26
COC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793569	0	37	0.0	-15.82	308.18	5.16	-10.66
CCOC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793570	0	41	0.0	-11.87	332.60	5.11	-6.76
CC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793571	0	38	0.0	-15.24	315.27	6.96	-8.28
CCSCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793572	0	34	0.0	-9.02	286.19	4.01	-5.01
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793573	0	34	0.0	-13.86	284.42	4.83	-9.03
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004793574	0	35	0.0	-24.60	290.45	1.48	-23.12
CC(C)S(=O)(=O)N(C)C(=O)C1CCN(C)C(=O)C1	REAL250004793575	0	38	0.0	-19.87	297.79	2.92	-16.95
C=CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793576	0	39	0.0	-14.37	317.57	5.33	-9.04
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C)C(=O)C=C1	REAL250004793577	0	34	0.0	-19.49	289.19	3.74	-15.75
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCO1	REAL250004793578	0	38	0.0	-9.33	293.64	2.74	-6.59
CC(C)S(=O)(=O)N(C)C(=O)C1COCCO1	REAL250004793579	0	33	0.0	-17.01	265.73	1.64	-15.37
CC(C)S(=O)(=O)N(C)C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004793580	0	33	0.0	-17.90	286.85	2.75	-15.15
CC(C)S(=O)(=O)N(C)C(=O)CCC(C)(F)F	REAL250004793581	0	33	0.0	-10.24	272.60	3.54	-6.70
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCCC1	REAL250004793582	0	41	0.0	-10.88	317.60	4.92	-5.96
CC(C)S(=O)(=O)N(C)C(=O)CCOCC(F)(F)F	REAL250004793583	0	34	0.0	-10.82	295.09	2.38	-8.44
CCOCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793584	0	37	0.0	-11.51	297.16	2.71	-8.80
CC(C)OCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793585	0	37	0.0	-9.69	294.29	2.65	-7.04
CC(C)S(=O)(=O)N(C)C(=O)CCOCC1CCCO1	REAL250004793586	0	42	0.0	-11.58	331.63	2.29	-9.29
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C)C(=O)NC1=O	REAL250004793587	0	34	0.0	-14.65	282.44	-0.03	-14.68
CC(C)S(=O)(=O)N(C)C(=O)C1=NOC2=C1CCCC2	REAL250004793588	0	37	0.0	-12.95	296.28	5.34	-7.61
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=NN1C	REAL250004793589	0	35	0.0	-17.79	296.51	3.92	-13.87
CC(C)S(=O)(=O)N(C)C(=O)C1=NNC(C(C)(C)C)=C1	REAL250004793590	0	40	0.0	-14.73	321.26	4.34	-10.39
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004793590	1	40	0.0	-14.19	318.25	4.17	-10.02
CC(C)S(=O)(=O)N(C)C(=O)CC1=NN2C=CC=NC2=N1	REAL250004793591	0	35	0.0	-22.78	292.98	4.54	-18.24
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793592	0	34	0.0	-11.89	271.50	4.40	-7.49
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004793593	0	37	0.0	-13.46	296.34	5.99	-7.47
CC(C)S(=O)(=O)N(C)C(=O)CC1=CSC=C1	REAL250004793594	0	31	0.0	-10.56	265.75	3.57	-6.99
COC1=CC=CC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793595	0	39	0.0	-18.75	321.67	5.64	-13.11
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(CC#N)=C1	REAL250004793596	0	35	0.0	-16.99	292.36	4.90	-12.09
CC(C)S(=O)(=O)N(C)C(=O)C1COC2=CC=CC=C2C1	REAL250004793597	0	39	0.0	-14.60	307.46	5.14	-9.46
CCOC(=O)NCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793598	0	38	0.0	-15.11	311.98	0.51	-14.60
CC(=O)NCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793599	0	34	0.0	-17.68	279.81	0.11	-17.57
CCCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793600	0	41	0.0	-14.09	326.16	5.55	-8.54
COCCSCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793601	0	35	0.0	-11.27	296.80	2.31	-8.96
CC(C)S(=O)(=O)N(C)C(=O)COC1=CC=CC(C#N)=C1	REAL250004793602	0	36	0.0	-15.86	308.83	5.10	-10.76
CC(C)S(=O)(=O)N(C)C(=O)CCCC1CCCCC1	REAL250004793603	0	46	0.0	-9.55	342.72	6.52	-3.03
CC(C)S(=O)(=O)N(C)C(=O)CCCOC1=CC=CC=C1	REAL250004793604	0	41	0.0	-11.80	332.58	5.27	-6.53
CC(=O)NCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793605	0	43	0.0	-16.43	343.49	2.54	-13.89
C=CCSCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793606	0	32	0.0	-11.33	275.93	3.80	-7.53
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N1C	REAL250004793607	0	35	0.0	-13.04	259.96	3.35	-9.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004793608	0	34	0.0	-13.82	281.21	3.74	-10.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004793609	0	34	0.0	-11.97	276.67	4.49	-7.48
COCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793610	0	35	0.0	-15.08	294.17	2.98	-12.10
COC1=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=CC=C1C	REAL250004793611	0	41	0.0	-13.23	329.87	4.86	-8.37
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=C(C#N)C=C1	REAL250004793612	0	38	0.0	-13.78	321.29	5.97	-7.81
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2OCCC2=C1	REAL250004793613	0	36	0.0	-13.03	285.98	3.59	-9.44
CC(C)S(=O)(=O)N(C)C(=O)C1=NNC(C2CC2)=C1	REAL250004793614	0	35	0.0	-13.91	290.39	3.80	-10.11
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C2CC2)=NN1	REAL250004793614	1	35	0.0	-13.97	287.97	2.98	-10.99
CC(CC(=O)N(C)S(=O)(=O)C(C)C)CC(C)(C)C	REAL250004793615	0	45	0.0	-9.23	328.17	5.50	-3.73
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)N1C	REAL250004793616	0	38	0.0	-13.42	297.79	4.51	-8.91
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CO1	REAL250004793617	0	34	0.0	-11.79	281.18	3.69	-8.10
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CS1	REAL250004793618	0	34	0.0	-9.10	292.84	4.78	-4.32
CC(C)CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793619	0	43	0.0	-14.09	338.10	7.40	-6.69
CSC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793620	0	35	0.0	-14.29	297.01	5.73	-8.56
CC(C)S(=O)(=O)N(C)C(=O)COCC1=CC=CC=C1	REAL250004793621	0	38	0.0	-12.74	315.61	5.30	-7.44
CC(C)S(=O)(=O)N(C)C(=O)C(C)OCC1=CC=CC=C1	REAL250004793622	0	41	0.0	-19.49	330.74	6.04	-13.45
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCC1	REAL250004793623	0	38	0.0	-11.01	300.64	4.30	-6.71
CCC(=O)NC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793624	0	37	0.0	-15.22	300.98	1.85	-13.37
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=CC=N1	REAL250004793625	0	34	0.0	-11.37	278.12	2.61	-8.76
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C2OCCC2=C1	REAL250004793626	0	39	0.0	-12.99	317.12	4.72	-8.27
CC(C)S(=O)(=O)N(C)C(=O)CN(C)S(C)(=O)=O	REAL250004793627	0	35	0.0	-15.76	291.58	-0.65	-16.41
CC(=O)N(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793628	0	34	0.0	-15.86	276.30	1.78	-14.08
CC(C)S(=O)(=O)N(C)C(=O)CCCNC(=O)C1CC1	REAL250004793629	0	41	0.0	-14.42	334.31	2.60	-11.82
CC(C)SCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793630	0	34	0.0	-11.01	281.40	3.85	-7.16
CCCOC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793631	0	41	0.0	-14.32	326.43	5.05	-9.27
CCCCSCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793632	0	37	0.0	-11.00	307.68	4.84	-6.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(F)=CC=C1F	REAL250004793633	0	31	0.0	-16.80	269.66	4.89	-11.91
CC1=CC(OCC(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004793634	0	34	0.0	-13.52	289.89	1.76	-11.76
CON=CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793635	0	38	0.0	-17.57	320.39	4.82	-12.75
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=CC=CC1=O	REAL250004793636	0	37	0.0	-14.93	306.41	3.95	-10.98
CC(C)S(=O)(=O)N(C)C(=O)CCCCNC(N)=O	REAL250004793637	0	39	0.0	-18.64	315.21	-1.04	-19.68
CC(C)S(=O)(=O)N(C)C(=O)CSC(C)(C)C	REAL250004793638	0	37	0.0	-10.92	297.99	4.34	-6.58
CC1=NOC(C)=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793639	0	36	0.0	-13.47	298.37	3.66	-9.81
CC(C)S(=O)(=O)N(C)C(=O)C1CC(=O)N(C2CC2)C1	REAL250004793640	0	39	0.0	-25.81	313.37	4.20	-21.61
CC(C)S(=O)(=O)N(C)C(=O)C1=C2NN=CC2=CC=C1	REAL250004793641	0	34	0.0	-11.72	279.16	2.74	-8.98
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=CNN=C21	REAL250004793641	1	34	0.0	-16.79	280.60	2.77	-14.02
CC(C)S(=O)(=O)N(C)C(=O)C1CC1(Cl)Cl	REAL250004793642	0	28	0.0	-15.20	267.01	4.48	-10.72
CSCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793643	0	35	0.0	-15.16	307.65	5.27	-9.89
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793644	0	34	0.0	-14.33	290.24	5.22	-9.11
COC1=CC=C(C)C=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793645	0	41	0.0	-11.79	330.06	4.84	-6.95
CCN1C(C)=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004793646	0	41	0.0	-15.09	322.95	6.15	-8.94
CC(C)S(=O)(=O)N(C)C(=O)CC1CCS(=O)(=O)C1	REAL250004793647	0	37	0.0	-17.40	302.77	0.53	-16.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004793648	0	33	0.0	-20.67	284.15	5.36	-15.31
CCCCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793649	0	45	0.0	-8.95	344.71	6.33	-2.62
COC1=CC=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793650	0	35	0.0	-16.58	284.52	4.29	-12.29
CCCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793651	0	42	0.0	-8.93	323.21	5.55	-3.38
CCCCCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793652	0	48	0.0	-8.83	371.68	7.35	-1.48
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004793653	0	38	0.0	-16.91	307.59	4.96	-11.95
CC(C)S(=O)(=O)N(C)C(=O)CCCC1=CC=CC=C1	REAL250004793654	0	40	0.0	-10.71	324.09	6.47	-4.24
COC(=O)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793655	0	37	0.0	-20.36	308.27	5.14	-15.22
CC(C)C1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1	REAL250004793656	0	37	0.0	-14.86	302.08	3.84	-11.02
CC(C)C1=NNC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793656	1	37	0.0	-14.19	298.22	3.58	-10.61
CC(C)S(=O)(=O)N(C)C(=O)COC1=CC=C(C#N)C=C1	REAL250004793657	0	36	0.0	-13.63	310.87	5.24	-8.39
CCC1=CC=CC=C1OCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793658	0	41	0.0	-11.42	331.75	6.29	-5.13
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C=CC=CC2=N1	REAL250004793659	0	34	0.0	-16.58	286.97	6.12	-10.46
CCCSCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793660	0	34	0.0	-10.97	285.10	3.94	-7.03
CC(C)S(=O)(=O)N(C)C(=O)C1=CNC(C(N)=O)=C1	REAL250004793661	0	33	0.0	-21.49	280.59	-0.57	-22.06
CC(C)S(=O)(=O)N(C)C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004793662	0	33	0.0	-23.67	291.70	3.92	-19.75
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1OCO2	REAL250004793663	0	34	0.0	-18.88	279.61	3.29	-15.59
CC(C)S(=O)(=O)N(C)C(=O)C=C(C1CC1)C1CC1	REAL250004793664	0	39	0.0	-9.18	294.85	5.35	-3.83
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=C(Cl)C=N1	REAL250004793665	0	34	0.0	-10.69	295.20	3.12	-7.57
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004793666	0	38	0.0	-10.80	304.29	5.82	-4.98
CCOC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793667	0	38	0.0	-16.49	304.83	4.71	-11.78
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CN(C)N=C1	REAL250004793668	0	37	0.0	-12.80	304.21	3.46	-9.34
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)N=CS1	REAL250004793669	0	27	0.0	-18.30	253.98	2.09	-16.21
CC(C)S(=O)(=O)N(C)C(=O)CNC(=O)CC(C)(C)C	REAL250004793670	0	43	0.0	-11.39	332.37	2.23	-9.16
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C2OCOC2=C1	REAL250004793671	0	37	0.0	-13.12	307.31	3.54	-9.58
COC1=CC=CC(C(C)C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793672	0	41	0.0	-16.82	325.16	5.26	-11.56
CC(C)S(=O)(=O)N(C)C(=O)CCOCC1=CC=CC=C1	REAL250004793673	0	41	0.0	-10.66	336.62	4.98	-5.68
CC(C)S(=O)(=O)N(C)C(=O)CN1C=CC2=CC=CC=C21	REAL250004793674	0	38	0.0	-13.08	314.43	6.28	-6.80
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2N1C	REAL250004793675	0	38	0.0	-13.01	300.94	5.20	-7.81
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NC=CS1	REAL250004793676	0	33	0.0	-12.12	281.92	2.55	-9.57
CC(C)CCSCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793677	0	40	0.0	-10.85	325.25	5.35	-5.50
CCOC(CC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793678	0	37	0.0	-17.06	289.16	3.82	-13.24
CC(C)COC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793679	0	40	0.0	-17.15	317.94	4.79	-12.36
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC2=CC=CC=C2O1	REAL250004793680	0	37	0.0	-15.15	303.65	5.17	-9.98
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793681	0	34	0.0	-11.14	293.35	4.79	-6.35
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)SC=C1	REAL250004793682	0	34	0.0	-10.53	280.30	4.27	-6.26
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C(N)=O)=CS1	REAL250004793683	0	32	0.0	-24.75	281.41	0.28	-24.47
CC(C)S(=O)(=O)N(C)C(=O)CS(C)(=O)=O	REAL250004793684	0	30	0.0	-22.46	260.11	-1.05	-23.51
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004793685	0	34	0.0	-17.99	281.85	1.24	-16.75
CCC1=NC(CC(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004793686	0	36	0.0	-14.03	302.54	3.31	-10.72
CC(C)S(=O)(=O)N(C)C(=O)C(C)OCC1CC1	REAL250004793687	0	38	0.0	-18.16	306.86	4.82	-13.34
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCC1C	REAL250004793688	0	43	0.0	-8.59	318.26	5.62	-2.97
COCC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004793689	0	34	0.0	-14.91	299.07	2.37	-12.54
CC(C)S(=O)(=O)N(C)C(=O)CC(C1CC1)C1CC1	REAL250004793690	0	41	0.0	-8.92	317.30	6.08	-2.84
CCC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793691	0	33	0.0	-14.73	286.39	3.30	-11.43
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(=O)N1	REAL250004793692	0	34	0.0	-24.05	282.50	2.33	-21.72
COCCOCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793693	0	38	0.0	-12.15	307.64	1.16	-10.99
CC(C)S(=O)(=O)N(C)C(=O)C(C)OCC1=CC=CC=C1	REAL250004793694	0	41	0.0	-19.49	330.74	6.04	-13.45
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004793695	0	43	0.0	-8.65	321.08	6.20	-2.45
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=C(F)C=C1	REAL250004793696	0	38	0.0	-13.35	320.71	6.97	-6.38
CC(C)CCOCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793697	0	40	0.0	-11.77	315.33	4.37	-7.40
COCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793698	0	37	0.0	-10.75	296.80	2.52	-8.23
CC(C)S(=O)(=O)N(C)C(=O)COCCC1=CC=CC=C1	REAL250004793699	0	41	0.0	-11.64	337.12	6.08	-5.56
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC(C2CC2)=N1	REAL250004793700	0	34	0.0	-13.24	293.83	4.83	-8.41
C=CCCOC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793701	0	38	0.0	-17.35	307.18	4.41	-12.94
CC1=C2OC(C(=O)N(C)S(=O)(=O)C(C)C)=CC2=CC=C1	REAL250004793702	0	37	0.0	-13.56	309.08	6.28	-7.28
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2COCC2=C1	REAL250004793703	0	36	0.0	-15.19	294.16	4.06	-11.13
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793704	0	30	0.0	-14.74	265.07	2.57	-12.17
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CSC=N1	REAL250004793705	0	31	0.0	-15.07	280.22	3.47	-11.60
CCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793706	0	36	0.0	-14.96	302.74	3.80	-11.16
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1CCCCC1	REAL250004793707	0	46	0.0	-8.30	335.68	6.27	-2.03
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004793708	0	34	0.0	-14.75	280.72	-0.82	-15.57
CC(C)S(=O)(=O)N(C)C(=O)CC1=CN(C)N=C1	REAL250004793709	0	34	0.0	-16.22	281.88	2.57	-13.65
CCN1N=C(C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793710	0	37	0.0	-13.63	303.61	3.31	-10.32
CC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793711	0	37	0.0	-11.81	297.59	5.35	-6.46
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCCC1	REAL250004793712	0	40	0.0	-13.40	289.70	5.28	-8.12
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(F)=C1F	REAL250004793713	0	31	0.0	-17.70	265.50	3.85	-13.85
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC(C)C1	REAL250004793714	0	43	0.0	-9.30	313.02	5.43	-3.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(F)F)C=C1	REAL250004793715	0	34	0.0	-15.47	291.09	5.63	-9.84
CC(C)C1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004793716	0	36	0.0	-13.74	306.99	4.76	-8.98
CC1=NOC(C)=C1C(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793717	0	39	0.0	-20.44	308.02	4.56	-15.88
CC1=NN2C=CC=NC2=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793718	0	36	0.0	-18.67	300.17	3.51	-15.16
CC(C)S(=O)(=O)N(C)C(=O)C1CCOC2=CC=CC=C21	REAL250004793719	0	39	0.0	-10.68	307.30	4.58	-6.10
CCC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793720	0	43	0.0	-16.12	336.34	7.23	-8.89
CCSC(C(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004793721	0	40	0.0	-8.91	298.58	4.62	-4.29
CC(C)CC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793722	0	42	0.0	-9.31	313.22	5.13	-4.18
CCCCCCC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793723	0	48	0.0	-9.43	362.92	7.03	-2.40
CC1=CC=C(F)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793724	0	34	0.0	-19.39	284.65	5.49	-13.90
CC(C)S(=O)(=O)N(C)C(=O)CCN1CCCC1=O	REAL250004793725	0	38	0.0	-19.48	305.10	2.85	-16.63
CC1=CC=C(C)C(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793726	0	40	0.0	-11.88	318.52	5.97	-5.91
CC(C)CCC(=O)NCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793727	0	43	0.0	-12.33	337.81	2.37	-9.96
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2CCC1C2	REAL250004793728	0	41	0.0	-8.81	306.29	5.45	-3.36
CC(C)S(=O)(=O)N(C)C(=O)CCCN1C=CC=N1	REAL250004793729	0	37	0.0	-15.27	302.92	3.54	-11.73
CCOCCOC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793730	0	41	0.0	-19.19	331.82	3.52	-15.67
CC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793731	0	40	0.0	-16.35	318.16	6.70	-9.65
CNC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793732	0	37	0.0	-14.61	303.89	0.32	-14.29
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1Cl	REAL250004793733	0	34	0.0	-12.67	285.54	4.83	-7.84
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CN(C)C1=O	REAL250004793734	0	34	0.0	-17.83	277.74	2.75	-15.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C(F)F)=C1	REAL250004793735	0	34	0.0	-19.19	287.64	5.42	-13.77
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004793736	0	43	0.0	-8.96	330.64	6.59	-2.37
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=CC=CC=C21	REAL250004793737	0	38	0.0	-10.76	303.03	5.84	-4.92
COC(=O)NCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793738	0	35	0.0	-15.34	290.65	-0.49	-15.83
CC(=O)N1CCCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004793739	0	41	0.0	-17.79	317.75	3.88	-13.91
CC(C)S(=O)(=O)N(C)C(=O)CN1N=CC2=CC=CC=C21	REAL250004793740	0	37	0.0	-14.31	304.46	4.16	-10.15
CC1=CC=CC=C1CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793741	0	40	0.0	-9.79	317.98	6.16	-3.63
COC(=O)N(C)CCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793742	0	41	0.0	-13.72	334.24	3.02	-10.70
COC(=O)NCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793743	0	38	0.0	-13.63	308.85	0.18	-13.45
CC(C)S(=O)(=O)N(C)C(=O)CC1=CCCCC1	REAL250004793744	0	38	0.0	-9.30	297.11	5.10	-4.20
CC(C)S(=O)(=O)N(C)C(=O)CCCC(C)(C)C	REAL250004793745	0	42	0.0	-9.56	318.36	5.14	-4.42
COC(=O)CSCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793746	0	37	0.0	-13.41	321.18	4.05	-9.36
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004793747	0	42	0.0	-9.22	306.95	4.73	-4.49
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C2CC2)S1	REAL250004793748	0	34	0.0	-15.17	291.64	4.20	-10.97
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004793749	0	36	0.0	-20.90	297.62	2.96	-17.94
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1F	REAL250004793750	0	34	0.0	-11.45	276.81	4.43	-7.02
CC(C)S(=O)(=O)N(C)C(=O)COCC1CCCO1	REAL250004793751	0	39	0.0	-13.95	307.33	2.46	-11.49
CC(C)S(=O)(=O)N(C)C(=O)C1=COC2=CC=CC=C12	REAL250004793752	0	34	0.0	-11.21	276.69	4.17	-7.04
CC(C)S(=O)(=O)N(C)C(=O)C1COC2=CC=CC=C21	REAL250004793753	0	36	0.0	-20.35	297.42	4.69	-15.66
CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004793754	0	41	0.0	-13.33	324.98	4.98	-8.35
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCOCC1	REAL250004793755	0	39	0.0	-16.10	312.00	4.27	-11.83
CC(C)S(=O)(=O)N(C)C(=O)CCCS(C)(=O)=O	REAL250004793756	0	36	0.0	-22.91	305.26	0.22	-22.69
CC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793757	0	34	0.0	-20.45	277.21	3.03	-17.42
CSC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793758	0	32	0.0	-11.30	272.33	3.81	-7.49
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1=CC=CC=C1	REAL250004793759	0	40	0.0	-14.18	314.80	6.57	-7.61
CCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793760	0	34	0.0	-13.46	275.51	2.36	-11.10
COC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793761	0	33	0.0	-14.32	271.94	-1.77	-16.09
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C=NN=C2C=C1	REAL250004793762	0	33	0.0	-17.95	278.06	5.07	-12.88
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCCC1C	REAL250004793763	0	44	0.0	-11.08	329.93	5.42	-5.66
CC(C)NC(=O)CCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793764	0	43	0.0	-17.21	344.41	2.64	-14.57
CC(C)S(=O)(=O)N(C)C(=O)CC1CCOCC1	REAL250004793765	0	38	0.0	-10.77	289.74	2.67	-8.10
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CSC=N1	REAL250004793766	0	33	0.0	-12.27	284.73	2.60	-9.67
CC1=NN=C2C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CN12	REAL250004793767	0	36	0.0	-20.36	299.82	5.81	-14.55
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=CC=C1F	REAL250004793768	0	37	0.0	-13.46	297.42	5.78	-7.68
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC2=CC=CC=C21	REAL250004793769	0	36	0.0	-13.58	298.79	4.67	-8.91
CCNC(=O)CCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793770	0	40	0.0	-18.61	322.73	1.84	-16.77
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793771	0	38	0.0	-11.55	304.32	4.02	-7.53
CC(C)S(=O)(=O)N(C)C(=O)CCC(=O)C1=CC=CC=C1	REAL250004793772	0	39	0.0	-12.52	322.83	5.51	-7.01
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=CC=C21	REAL250004793773	0	35	0.0	-11.70	284.29	5.44	-6.26
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(C)C1	REAL250004793774	0	40	0.0	-14.19	300.28	5.49	-8.70
CC1=NN(C)C=C1CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793775	0	40	0.0	-14.68	319.89	3.75	-10.93
CC1=NC(CCC(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004793776	0	36	0.0	-10.60	303.39	3.16	-7.44
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1C	REAL250004793777	0	41	0.0	-12.94	328.39	7.35	-5.59
CC(C)S(=O)(=O)N(C)C(=O)COC1CCOCC1	REAL250004793778	0	39	0.0	-12.28	308.81	2.53	-9.75
CCCCC(CC)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793779	0	45	0.0	-8.69	338.78	6.04	-2.65
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC2=CC=CC=C21	REAL250004793780	0	41	0.0	-9.50	309.16	6.20	-3.30
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCC(C)C1	REAL250004793781	0	44	0.0	-11.13	336.37	5.62	-5.51
CC1=CC=CC=C1C(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793782	0	43	0.0	-9.50	332.39	6.58	-2.92
CC(C)S(=O)(=O)N(C)C(=O)C1CSC2=CC=CC=C21	REAL250004793783	0	36	0.0	-16.39	299.44	6.05	-10.34
CC(C)S(=O)(=O)N(C)C(=O)C1CCSCC1	REAL250004793784	0	35	0.0	-16.00	281.68	4.64	-11.36
CC(C)N1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793785	0	37	0.0	-15.92	300.07	4.44	-11.48
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1CCCCC1	REAL250004793786	0	46	0.0	-14.70	336.51	6.81	-7.89
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C)CC1	REAL250004793787	0	43	0.0	-9.50	313.01	5.44	-4.06
CC1=NOC(COCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793788	0	36	0.0	-16.42	307.19	0.90	-15.52
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1CCCC1	REAL250004793789	0	43	0.0	-15.24	318.50	6.30	-8.94
CCC(CC1CCCC1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793790	0	46	0.0	-8.14	336.05	6.35	-1.79
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCCO1	REAL250004793791	0	41	0.0	-8.92	311.74	3.55	-5.37
CCC(OC1CCCC1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793792	0	44	0.0	-17.31	330.81	5.56	-11.75
CC(C)S(=O)(=O)N(C)C(=O)C(C)OC1CCCCC1	REAL250004793793	0	44	0.0	-17.37	334.20	5.67	-11.70
CC(C)S(=O)(=O)N(C)C(=O)C(C)OC1CCCC1	REAL250004793794	0	41	0.0	-18.30	320.50	5.31	-12.99
COC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793795	0	41	0.0	-17.70	322.66	5.08	-12.62
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCC1O2	REAL250004793796	0	36	0.0	-9.39	262.13	1.93	-7.46
CNC(=O)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793797	0	38	0.0	-24.62	309.94	2.77	-21.85
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=CC(F)=C1	REAL250004793798	0	37	0.0	-15.33	298.78	5.82	-9.51
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N=NN1C	REAL250004793799	0	33	0.0	-14.64	270.15	1.94	-12.70
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=CS1	REAL250004793800	0	34	0.0	-16.48	284.44	4.98	-11.50
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=C(C=CO2)S1	REAL250004793801	0	31	0.0	-15.59	275.37	3.95	-11.64
CC1=CC=CC(C(C)C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793802	0	40	0.0	-16.78	317.09	6.63	-10.15
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CSC=C1	REAL250004793803	0	34	0.0	-15.71	288.23	5.11	-10.60
CCOC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=N1	REAL250004793804	0	37	0.0	-14.34	306.31	2.35	-11.99
CCCCSCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793805	0	40	0.0	-9.31	329.33	5.60	-3.71
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCCCC1	REAL250004793806	0	41	0.0	-14.06	321.06	6.67	-7.39
CSCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793807	0	37	0.0	-10.57	307.86	4.69	-5.88
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004793808	0	38	0.0	-18.69	308.54	6.36	-12.33
CCCNC(=O)CCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793809	0	43	0.0	-17.24	345.29	2.60	-14.64
CC(=O)C1=CSC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793810	0	33	0.0	-20.62	280.45	3.06	-17.56
CC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C2C=CC=CN12	REAL250004793811	0	37	0.0	-19.80	306.44	6.79	-13.01
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C)CC1	REAL250004793812	0	40	0.0	-8.05	284.27	4.47	-3.58
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CC=CN2N=C1	REAL250004793813	0	34	0.0	-16.57	281.79	3.56	-13.01
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCCCC1	REAL250004793814	0	43	0.0	-13.41	299.08	5.78	-7.63
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=CO1	REAL250004793815	0	34	0.0	-18.68	278.93	4.55	-14.13
CC1=CC(F)=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793816	0	34	0.0	-13.25	285.99	5.49	-7.76
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCC(C)O1	REAL250004793817	0	41	0.0	-12.04	318.39	3.62	-8.42
CCCC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793818	0	36	0.0	-14.82	308.78	4.23	-10.59
CCCCCCC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793819	0	45	0.0	-14.48	343.78	6.77	-7.71
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C=CSC2=C1	REAL250004793820	0	33	0.0	-14.70	280.52	3.55	-11.15
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCOCC1	REAL250004793821	0	41	0.0	-10.54	309.05	3.23	-7.31
CC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793822	0	37	0.0	-18.64	303.43	5.50	-13.14
CC(C)S(=O)(=O)N(C)C(=O)CCCC1CCCC1	REAL250004793823	0	43	0.0	-8.86	329.31	6.09	-2.77
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004793824	0	38	0.0	-15.35	314.46	5.14	-10.21
CCCCCC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793825	0	45	0.0	-9.24	339.07	6.19	-3.05
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1CCCC1	REAL250004793826	0	40	0.0	-14.64	300.37	5.51	-9.13
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(F)=C1	REAL250004793827	0	34	0.0	-17.32	280.17	5.21	-12.11
CC1=CSC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793828	0	31	0.0	-10.07	263.37	3.63	-6.44
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC(F)=CC=C1F	REAL250004793829	0	34	0.0	-10.53	292.21	4.91	-5.62
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C#N)S1	REAL250004793830	0	29	0.0	-15.16	267.82	4.24	-10.92
CC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793831	0	34	0.0	-14.16	278.60	4.51	-9.65
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CC(N)=O)N=N1	REAL250004793832	0	34	0.0	-25.82	292.40	-1.32	-27.14
C#CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793833	0	37	0.0	-15.93	310.45	5.29	-10.64
C=CCOCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793834	0	38	0.0	-11.78	310.06	3.28	-8.50
CC(C)S(=O)(=O)N(C)C(=O)C1CC1C1CCCCC1	REAL250004793835	0	44	0.0	-8.96	327.25	6.09	-2.87
CC(C)CC(=O)NCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793836	0	43	0.0	-16.74	339.46	2.39	-14.35
CC(C)S(=O)(=O)N(C)C(=O)CCC(F)(F)F	REAL250004793837	0	30	0.0	-9.57	258.12	3.02	-6.55
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCCC1	REAL250004793838	0	43	0.0	-8.50	312.53	5.55	-2.95
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CN(C)N=C1	REAL250004793839	0	37	0.0	-14.54	299.89	3.23	-11.31
CC(C)S(=O)(=O)N(C)C(=O)CCC1=COC=C1	REAL250004793840	0	34	0.0	-11.67	277.87	3.39	-8.28
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCOC1	REAL250004793841	0	41	0.0	-9.70	314.45	3.48	-6.22
CC1=CC=CN=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793842	0	33	0.0	-11.61	269.74	3.49	-8.12
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004793843	0	36	0.0	-17.37	293.11	3.27	-14.10
CC(C)S(=O)(=O)N(C)C(=O)CCOC1CCOCC1	REAL250004793844	0	42	0.0	-10.54	329.82	2.22	-8.32
CC(C)S(=O)(=O)N(C)C(=O)C1C(C)(C)C1(C)C	REAL250004793845	0	40	0.0	-8.84	297.88	4.70	-4.14
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(F)C=C1F	REAL250004793846	0	34	0.0	-8.79	285.62	4.70	-4.09
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCOC1	REAL250004793847	0	38	0.0	-10.48	297.88	2.72	-7.76
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C#N)=CS1	REAL250004793848	0	29	0.0	-14.95	255.87	2.93	-12.02
CC(C)C1=NN(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793849	0	40	0.0	-12.05	306.86	3.27	-8.78
CC(C)C1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004793850	0	40	0.0	-15.97	322.36	4.90	-11.07
COC1=CSC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793851	0	32	0.0	-14.92	278.57	3.02	-11.90
CC(C)CCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793852	0	45	0.0	-9.58	343.55	6.25	-3.33
CC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793853	0	37	0.0	-10.73	299.80	4.37	-6.36
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793854	0	34	0.0	-11.23	247.59	2.65	-8.58
CC(C)S(=O)(=O)N(C)C(=O)COC1CCOC1	REAL250004793855	0	36	0.0	-13.38	285.71	1.46	-11.92
CC(C)S(=O)(=O)N(C)C(=O)C1CC12CCCC2	REAL250004793856	0	38	0.0	-14.47	297.02	5.94	-8.53
CC(C)S(=O)(=O)N(C)C(=O)C1CC(F)(F)C1	REAL250004793857	0	31	0.0	-9.52	253.31	3.13	-6.39
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCCC2=NN1C	REAL250004793858	0	41	0.0	-12.01	318.54	4.37	-7.64
CCC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793859	0	43	0.0	-13.90	335.54	7.28	-6.62
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(Cl)=C1F	REAL250004793860	0	31	0.0	-10.00	275.03	4.50	-5.50
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(F)C=C1F	REAL250004793861	0	34	0.0	-9.70	286.79	4.70	-5.00
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(F)C(F)=C1	REAL250004793862	0	34	0.0	-12.66	292.99	4.94	-7.72
CC(C)S(=O)(=O)N(C)C(=O)CC1=C(F)C=CC=C1F	REAL250004793863	0	34	0.0	-12.21	289.70	4.83	-7.38
CC(C)S(=O)(=O)N(C)C(=O)C1CC1CC1=CC=CC=C1	REAL250004793864	0	41	0.0	-17.19	336.27	7.97	-9.22
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC(F)=C1F	REAL250004793865	0	34	0.0	-16.54	291.73	4.96	-11.58
CC(C)CC(C)OCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793866	0	46	0.0	-8.94	356.39	4.82	-4.12
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCO1	REAL250004793867	0	38	0.0	-9.53	290.00	3.33	-6.20
CCN(CC)C(=O)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793868	0	43	0.0	-13.18	339.29	4.10	-9.08
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1F	REAL250004793869	0	35	0.0	-14.16	289.25	3.39	-10.77
CC1=CC(Cl)=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793870	0	34	0.0	-12.80	292.86	5.73	-7.07
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C2CCCC2)C=C1	REAL250004793871	0	41	0.0	-15.07	325.18	5.88	-9.19
COCC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793872	0	37	0.0	-10.12	292.16	2.37	-7.75
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1C1CCCC1	REAL250004793873	0	41	0.0	-10.96	312.30	4.33	-6.63
CC(C)N1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793874	0	37	0.0	-13.40	302.79	3.37	-10.03
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C)(C)CC1	REAL250004793875	0	43	0.0	-14.26	314.24	5.76	-8.50
CC(C)S(=O)(=O)N(C)C(=O)C1CCNC(=O)C1	REAL250004793876	0	35	0.0	-17.29	280.10	1.09	-16.20
CC1=NOC(CCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793877	0	35	0.0	-11.95	292.00	1.17	-10.78
COC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793878	0	34	0.0	-12.95	299.01	4.07	-8.88
CC1=CC(F)=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1F	REAL250004793879	0	34	0.0	-14.41	291.33	5.51	-8.90
CNC(=O)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793880	0	37	0.0	-12.09	301.59	2.16	-9.93
CC(C)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793881	0	39	0.0	-13.26	311.89	5.66	-7.60
CC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793882	0	33	0.0	-14.08	269.99	3.30	-10.78
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1Cl	REAL250004793883	0	34	0.0	-11.11	285.53	4.82	-6.29
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C)C1	REAL250004793884	0	40	0.0	-8.87	299.52	4.91	-3.96
CC(C)S(=O)(=O)N(C)C(=O)C=C1CCC(C)C1	REAL250004793885	0	38	0.0	-14.45	298.87	5.87	-8.58
CC(C)S(=O)(=O)N(C)C(=O)C1CCSC1	REAL250004793886	0	32	0.0	-8.69	254.08	3.19	-5.50
CC(C)S(=O)(=O)N(C)C(=O)CNC(=O)C1=CC=CC=C1	REAL250004793887	0	38	0.0	-13.17	313.42	2.53	-10.64
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NN=CN1	REAL250004793888	0	33	0.0	-18.56	274.42	2.98	-15.58
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NNC=N1	REAL250004793888	1	33	0.0	-15.04	271.78	2.45	-12.59
CC(C)S(=O)(=O)N(C)C(=O)CC1CCSCC1	REAL250004793889	0	38	0.0	-9.78	295.27	4.59	-5.19
CCOC(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004793890	0	43	0.0	-11.46	327.72	4.73	-6.73
CC1=C(C)OC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793891	0	34	0.0	-13.76	281.59	4.63	-9.13
COC(=O)CC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793892	0	36	0.0	-14.23	290.69	3.67	-10.56
C=CCC(CC=C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793893	0	38	0.0	-15.30	305.74	5.64	-9.66
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2SC=CC2=C1	REAL250004793894	0	34	0.0	-14.39	290.52	5.86	-8.53
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2CC2)S1	REAL250004793895	0	35	0.0	-13.48	299.56	5.96	-7.52
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004793896	0	31	0.0	-12.41	277.87	5.13	-7.28
CCC1CCC(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793897	0	38	0.0	-18.74	295.35	4.15	-14.59
CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1F	REAL250004793898	0	34	0.0	-18.44	281.88	5.38	-13.06
CCN1N=CC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793899	0	38	0.0	-17.66	315.67	4.64	-13.02
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C1	REAL250004793900	0	33	0.0	-13.82	274.30	4.65	-9.17
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793901	0	34	0.0	-12.28	281.73	3.73	-8.55
CC(C)S(=O)(=O)N(C)C(=O)CSCC(F)(F)F	REAL250004793902	0	31	0.0	-13.07	282.04	3.67	-9.40
CCCC(C(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004793903	0	42	0.0	-8.82	307.91	4.95	-3.87
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=C1F	REAL250004793904	0	37	0.0	-13.70	303.17	5.96	-7.74
CC(C)N1C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793905	0	38	0.0	-12.57	306.01	5.02	-7.55
CC1=CC=C(Cl)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793906	0	34	0.0	-9.99	287.20	4.77	-5.22
COC1=NC=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793907	0	34	0.0	-17.11	279.66	0.53	-16.58
CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793908	0	37	0.0	-13.06	299.01	1.42	-11.64
CC(C)[C@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004793909	0	46	0.0	-8.47	337.05	6.17	-2.30
CC(C)S(=O)(=O)N(C)C(=O)CN(C)C(=O)C1CC1	REAL250004793910	0	38	0.0	-11.98	303.56	3.14	-8.84
CC(C)S(=O)(=O)N(C)C(=O)CC1(C)CCCCC1	REAL250004793911	0	43	0.0	-8.03	308.98	5.40	-2.63
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004793912	0	37	0.0	-21.53	305.26	6.03	-15.50
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1CCOCC1	REAL250004793913	0	41	0.0	-15.21	305.07	3.58	-11.63
C=CC(CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004793914	0	41	0.0	-10.10	330.94	6.69	-3.41
CC(C)S(=O)(=O)N(C)C(=O)C1CSCCS1	REAL250004793915	0	33	0.0	-10.30	280.62	3.89	-6.41
CSC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793916	0	34	0.0	-9.51	279.36	3.66	-5.85
CCN(CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004793917	0	42	0.0	-12.57	331.67	5.86	-6.71
CC1=CN2C(C(=O)N(C)S(=O)(=O)C(C)C)=CN=C2C=C1	REAL250004793918	0	37	0.0	-15.72	284.41	2.94	-12.78
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004793919	0	36	0.0	-15.08	300.82	3.35	-11.73
CC1=CC(F)=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793920	0	34	0.0	-10.56	282.40	4.48	-6.08
CCC(SC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793921	0	34	0.0	-9.69	274.93	3.57	-6.12
CC(C)C1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793922	0	36	0.0	-11.65	300.80	3.11	-8.54
CC(C)S(=O)(=O)N(C)C(=O)COC1(C)CCC1	REAL250004793923	0	38	0.0	-11.22	297.21	4.04	-7.18
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(N)=O)O1	REAL250004793924	0	32	0.0	-16.35	277.24	-0.03	-16.38
CC1=C2NC(C(=O)N(C)S(=O)(=O)C(C)C)=CC2=CC=C1	REAL250004793925	0	38	0.0	-14.47	311.12	5.97	-8.50
CCC(=O)N1CCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004793926	0	41	0.0	-25.44	324.90	3.96	-21.48
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793927	0	39	0.0	-13.77	305.13	3.83	-9.94
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C)(C)CC1	REAL250004793928	0	46	0.0	-8.48	334.82	6.04	-2.44
CCC(C)OCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793929	0	37	0.0	-11.84	295.81	3.81	-8.03
CC1=CC(Cl)=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793930	0	34	0.0	-10.18	292.73	4.94	-5.24
CC(C)S(=O)(=O)N(C)C(=O)CCC(C)C1=CC=CC=C1	REAL250004793931	0	43	0.0	-10.54	332.51	6.58	-3.96
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004793932	0	34	0.0	-23.05	285.05	1.29	-21.76
CCOC(=O)NCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793933	0	41	0.0	-14.03	333.48	1.30	-12.73
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCC1(C)C	REAL250004793934	0	46	0.0	-9.25	325.93	5.66	-3.59
CC(C)S(=O)(=O)N(C)C(=O)CC1CSCCS1	REAL250004793935	0	36	0.0	-10.32	301.70	4.63	-5.69
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCCN2N=C1	REAL250004793936	0	38	0.0	-15.81	302.48	4.10	-11.71
CC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)S1	REAL250004793937	0	33	0.0	-13.43	282.08	4.00	-9.43
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)SC=N1	REAL250004793938	0	33	0.0	-15.31	280.47	3.01	-12.30
CCCC1CC(C(=O)N(C)S(=O)(=O)C(C)C)CCO1	REAL250004793939	0	44	0.0	-17.06	329.98	4.75	-12.31
CC(C)S(=O)(=O)N(C)C(=O)CCCC1=CSC=C1	REAL250004793940	0	37	0.0	-10.39	314.08	5.40	-4.99
CC(=O)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793941	0	36	0.0	-23.03	298.69	5.18	-17.85
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793942	0	36	0.0	-16.53	297.00	5.02	-11.51
CCC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793943	0	39	0.0	-19.57	319.99	5.99	-13.58
CC(=O)CCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793944	0	44	0.0	-13.48	351.89	5.70	-7.78
CC1=CC=NC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793945	0	37	0.0	-16.69	306.04	5.03	-11.66
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC(C2CC2)=C1	REAL250004793946	0	37	0.0	-15.03	298.28	4.77	-10.26
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCS1	REAL250004793947	0	35	0.0	-12.21	275.78	4.00	-8.21
CCC(C)CCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793948	0	45	0.0	-9.61	340.28	6.13	-3.48
CC(C)S(=O)(=O)N(C)C(=O)CN(C)C1CCSC1	REAL250004793949	0	40	0.0	-9.80	309.86	2.32	-7.48
CC1=CC(C)=C(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793950	0	43	0.0	-11.75	334.15	6.44	-5.31
COCCCOCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793951	0	38	0.0	-13.82	308.71	2.06	-11.76
CCCCCC(CC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793952	0	45	0.0	-9.53	324.60	5.60	-3.93
CC1=CC=C(CC(C)C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793953	0	43	0.0	-14.17	337.11	7.32	-6.85
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(Cl)=N1	REAL250004793954	0	30	0.0	-13.10	268.63	4.26	-8.84
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(=O)C(C)C1	REAL250004793955	0	39	0.0	-19.39	298.24	4.43	-14.96
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C(F)F)C=C1	REAL250004793956	0	31	0.0	-15.57	273.89	3.37	-12.20
C=CCCOCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793957	0	44	0.0	-10.62	352.97	4.85	-5.77
CC(C)S(=O)(=O)N(C)C(=O)COC(C)(C)C	REAL250004793958	0	37	0.0	-11.72	287.84	3.33	-8.39
CC(C)S(=O)(=O)N(C)C(=O)C(F)CC1=CC=CC=C1	REAL250004793959	0	37	0.0	-14.38	310.95	6.56	-7.82
COCCCC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793960	0	40	0.0	-15.10	314.39	3.65	-11.45
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CC2=CN=CN21	REAL250004793961	1	37	0.0	-13.55	301.65	5.57	-7.98
CC(C)S(=O)(=O)N(C)C(=O)CSC1=NN=NN1C	REAL250004793962	0	33	0.0	-14.09	294.46	1.52	-12.57
CC(C)S(=O)(=O)N(C)C(=O)CN1CCC2=CC=CC=C21	REAL250004793963	0	40	0.0	-11.99	319.16	4.29	-7.70
CC(C)S(=O)(=O)N(C)C(=O)CN(C)C1=CC=CC=C1	REAL250004793964	0	39	0.0	-10.70	310.07	4.98	-5.72
CSC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=N1	REAL250004793965	0	34	0.0	-14.09	295.77	4.10	-9.99
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1CC	REAL250004793966	0	43	0.0	-11.81	327.04	6.29	-5.52
CC1=CC(C)=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793967	0	43	0.0	-10.34	339.95	6.76	-3.58
CCCC(CCC)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793968	0	45	0.0	-8.34	332.41	6.01	-2.33
CC(C)S(=O)(=O)N(C)C(=O)CCCC(F)(F)F	REAL250004793969	0	33	0.0	-12.36	281.26	3.83	-8.53
CCCC(=CC(=O)N(C)S(=O)(=O)C(C)C)CCC	REAL250004793970	0	43	0.0	-8.43	334.83	6.34	-2.09
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004793971	0	35	0.0	-15.96	290.30	2.36	-13.60
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(=O)CC1C	REAL250004793972	0	39	0.0	-20.70	298.59	4.38	-16.32
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2N=S=NC2=C1	REAL250004793973	0	32	0.0	-12.30	274.44	2.06	-10.24
CC(C)S(=O)(=O)N(C)C(=O)C=C1CCSCC1	REAL250004793974	0	36	0.0	-8.99	292.88	4.53	-4.46
CSC(C)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793975	0	37	0.0	-8.71	301.49	4.33	-4.38
COC1=C(C)C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004793976	0	41	0.0	-13.99	329.74	5.53	-8.46
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=N1	REAL250004793977	0	35	0.0	-12.17	284.59	2.11	-10.06
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793978	0	33	0.0	-14.63	273.35	1.06	-13.57
CC1=CC=CC(C)=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793979	0	40	0.0	-11.61	313.16	5.78	-5.83
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC=C1CC#N	REAL250004793980	0	38	0.0	-13.19	306.74	5.32	-7.87
CCC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793981	0	37	0.0	-18.23	302.31	3.80	-14.43
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN1C(C)C	REAL250004793982	0	40	0.0	-15.77	315.50	4.37	-11.40
CC1=CC(C=CC(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=C1	REAL250004793983	0	41	0.0	-15.05	336.68	7.60	-7.45
COCC(=O)N(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793984	0	38	0.0	-23.28	309.07	2.03	-21.25
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CN=C1	REAL250004793985	0	36	0.0	-11.55	295.26	3.79	-7.76
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004793986	0	36	0.0	-16.55	291.34	4.10	-12.45
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1F	REAL250004793987	0	35	0.0	-19.01	288.49	3.11	-15.90
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(C)(C)C1	REAL250004793988	0	43	0.0	-14.36	316.93	5.94	-8.42
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004793989	0	34	0.0	-20.94	296.67	3.34	-17.60
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004793990	0	31	0.0	-12.83	276.18	4.58	-8.25
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CN=CN2C=C1	REAL250004793991	0	34	0.0	-13.59	284.11	5.29	-8.30
COC(=O)N[C@@H](C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793992	0	35	0.0	-14.30	288.71	0.25	-14.05
CC(C)S(=O)(=O)N(C)C(=O)CCCSC(C)(C)C	REAL250004793993	0	43	0.0	-10.43	342.55	5.87	-4.56
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC2=CC=CC=C21	REAL250004793994	0	36	0.0	-13.53	291.69	4.18	-9.35
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=NC=C1	REAL250004793995	0	36	0.0	-11.72	297.48	3.92	-7.80
CC1=CC=C2OC(C(=O)N(C)S(=O)(=O)C(C)C)=CC2=N1	REAL250004793996	0	36	0.0	-16.65	301.97	4.30	-12.35
C=C(C)C(CC(=O)N(C)S(=O)(=O)C(C)C)OCC	REAL250004793997	0	41	0.0	-10.51	323.33	4.51	-6.00
CCC(CC)C(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793998	0	42	0.0	-13.39	306.45	5.40	-7.99
CC1=C(CCC(=O)N(C)S(=O)(=O)C(C)C)C=NN1C	REAL250004793999	0	40	0.0	-15.41	320.70	3.76	-11.65
COC1CCC(CC(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794000	0	44	0.0	-9.98	331.23	4.29	-5.69
CC(C)S(=O)(=O)N(C)C(=O)C1CCOC(C)C1	REAL250004794001	0	38	0.0	-16.20	286.67	3.22	-12.98
CC1=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)C=NN1C	REAL250004794002	0	38	0.0	-18.80	315.11	4.55	-14.25
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004794003	0	36	0.0	-18.68	293.44	3.99	-14.69
CCC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794004	0	38	0.0	-14.41	319.82	6.06	-8.35
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC(N(C)C)=C1	REAL250004794005	0	38	0.0	-14.18	299.78	3.49	-10.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2N=CNC2=N1	REAL250004794006	0	33	0.0	-16.91	276.04	4.50	-12.41
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2N=CN=C2N1	REAL250004794006	1	33	0.0	-16.21	274.44	3.20	-13.01
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NNN=C2N=C1	REAL250004794007	0	32	0.0	-16.85	271.47	1.17	-15.68
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794008	0	37	0.0	-13.27	310.74	5.80	-7.47
CC(C)S(=O)(=O)N(C)C(=O)CCC(=O)C1=CC=CN=C1	REAL250004794009	0	38	0.0	-13.01	317.84	3.75	-9.26
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(N(C)C)C=N1	REAL250004794010	0	38	0.0	-14.32	303.02	4.24	-10.08
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C1C	REAL250004794011	0	38	0.0	-13.30	300.81	2.59	-10.71
CC(C)S(=O)(=O)N(C)C(=O)C1CC12CCOC2	REAL250004794012	0	36	0.0	-10.88	282.45	2.54	-8.34
CC(C)S(=O)(=O)N(C)C(=O)C1=C2SC=CC2=CC=C1	REAL250004794013	0	34	0.0	-16.84	295.26	6.11	-10.73
CCC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794014	0	40	0.0	-10.84	318.66	6.08	-4.76
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC(C2CC2)=N1	REAL250004794015	0	37	0.0	-12.96	304.21	2.70	-10.26
CC(CCC(C)(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794016	0	45	0.0	-15.00	335.17	6.30	-8.70
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004794017	0	36	0.0	-17.07	296.80	2.59	-14.48
CC(C)S(=O)(=O)N(C)C(=O)CC1CCOC(C)(C)C1	REAL250004794018	0	44	0.0	-10.05	326.65	3.91	-6.14
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(C(N)=O)=C1	REAL250004794019	0	32	0.0	-24.56	275.24	-0.33	-24.89
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC(C#N)C2)C1	REAL250004794020	0	39	0.0	-12.15	307.03	5.10	-7.05
CCC1CC(CC(=O)N(C)S(=O)(=O)C(C)C)CCO1	REAL250004794021	0	44	0.0	-9.92	328.53	4.11	-5.81
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C=CNC2=N1	REAL250004794022	0	34	0.0	-15.54	284.04	5.06	-10.48
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004794023	0	31	0.0	-15.11	275.27	1.11	-14.00
CC1=NSC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794024	0	30	0.0	-11.89	257.31	2.03	-9.86
COC(=O)C1=NOC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794025	0	33	0.0	-13.37	293.83	3.05	-10.32
CCC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004794026	0	37	0.0	-16.68	303.79	4.46	-12.22
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004794027	0	34	0.0	-18.64	281.25	0.97	-17.67
CC(C)S(=O)(=O)N(C)C(=O)C1COCCN1C	REAL250004794028	0	37	0.0	-14.91	287.85	0.32	-14.59
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004794029	0	34	0.0	-14.50	284.69	2.21	-12.29
C#CCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794030	0	38	0.0	-11.81	311.91	5.53	-6.28
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C)CC(C)C1	REAL250004794031	0	43	0.0	-13.82	314.07	5.86	-7.96
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C)(C)C1	REAL250004794032	0	40	0.0	-8.54	293.54	4.60	-3.94
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794033	0	37	0.0	-16.01	296.25	3.30	-12.71
COC(C)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794034	0	37	0.0	-9.26	293.73	2.40	-6.86
CC(C)S(=O)(=O)N(C)C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004794035	0	37	0.0	-9.72	294.89	5.48	-4.24
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)C1=CC=CC=C1	REAL250004794036	0	37	0.0	-16.80	295.68	5.97	-10.83
CCC1CC(C(=O)N(C)S(=O)(=O)C(C)C)CCO1	REAL250004794037	0	41	0.0	-15.82	315.43	4.29	-11.53
CC(C)CN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794038	0	40	0.0	-15.69	314.12	4.03	-11.66
CC(C)OCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794039	0	40	0.0	-11.44	315.79	3.40	-8.04
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCCOC2=C1	REAL250004794040	0	36	0.0	-16.12	293.73	2.11	-14.01
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=CC=C2C1	REAL250004794041	0	38	0.0	-10.58	290.52	5.58	-5.00
COC1(CC(=O)N(C)S(=O)(=O)C(C)C)CCC1	REAL250004794042	0	38	0.0	-11.59	289.39	2.94	-8.65
CC(C)S(=O)(=O)N(C)C(=O)C1CCCOC1C	REAL250004794043	0	38	0.0	-14.52	290.96	3.34	-11.18
CC(=O)C(C)(C)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794044	0	41	0.0	-16.12	314.47	4.07	-12.05
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004794045	0	41	0.0	-13.98	322.65	7.31	-6.67
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(Cl)=CS1	REAL250004794046	0	28	0.0	-13.99	264.95	4.20	-9.79
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=NC=N1	REAL250004794047	0	35	0.0	-11.49	286.29	3.46	-8.03
CC1=CN2C=CN=C(C(=O)N(C)S(=O)(=O)C(C)C)C2=N1	REAL250004794048	0	36	0.0	-24.58	302.43	5.30	-19.28
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC(Cl)=C1	REAL250004794049	0	28	0.0	-11.14	257.71	3.46	-7.68
COC1CCC(C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794050	0	41	0.0	-14.53	312.68	3.86	-10.67
CCN1C=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794051	0	37	0.0	-16.07	303.42	3.43	-12.64
CC(C)N1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794052	0	37	0.0	-15.68	298.05	3.28	-12.40
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(C(N)=O)C1	REAL250004794053	0	41	0.0	-19.70	305.97	1.25	-18.45
CCC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794054	0	40	0.0	-10.67	316.97	6.01	-4.66
CC(=O)[C@@H]1C[C@H](C(=O)N(C)S(=O)(=O)C(C)C)C1(C)C	REAL250004794055	0	42	0.0	-13.96	322.22	4.81	-9.15
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CN1	REAL250004794056	0	33	0.0	-17.42	278.41	4.19	-13.23
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004794057	0	34	0.0	-14.42	294.42	5.69	-8.73
CC(=O)N1CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794058	0	35	0.0	-13.47	280.23	1.34	-12.13
COCCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794059	0	38	0.0	-13.81	296.15	1.53	-12.28
CC[C@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794060	0	43	0.0	-8.49	320.23	5.71	-2.78
CC(C)C1(C)CC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794061	0	40	0.0	-8.60	298.19	4.95	-3.65
COCCN1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794062	0	38	0.0	-15.46	316.44	3.13	-12.33
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004794063	0	35	0.0	-16.09	286.67	1.54	-14.55
CCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794064	0	34	0.0	-12.90	262.47	2.49	-10.41
CC(C)S(=O)(=O)N(C)C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004794065	0	33	0.0	-14.23	268.13	2.86	-11.37
CC(C)S(=O)(=O)N(C)C(=O)C1=CCCCCC1	REAL250004794066	0	38	0.0	-15.00	296.29	5.64	-9.36
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=CN=N1	REAL250004794067	0	33	0.0	-13.81	277.41	1.63	-12.18
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CC=CC2=NN1C	REAL250004794068	0	37	0.0	-13.18	304.34	4.10	-9.08
CC(C)S(=O)(=O)N(C)C(=O)C1CCN(C)C1=O	REAL250004794069	0	35	0.0	-20.99	280.07	2.30	-18.69
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC1(C)C	REAL250004794070	0	40	0.0	-8.83	282.28	4.40	-4.43
CC(=O)CC(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794071	0	41	0.0	-14.67	308.83	4.40	-10.27
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=NC=CN2N=C1	REAL250004794072	0	33	0.0	-18.30	274.72	2.54	-15.76
CCOC1CC(CC(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794073	0	41	0.0	-10.36	318.99	3.64	-6.72
CC(C)S(=O)(=O)N(C)C(=O)C1=NNC2=C1CCCCC2	REAL250004794074	0	41	0.0	-15.77	311.64	4.53	-11.24
COC1=NC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794075	0	37	0.0	-19.77	315.78	0.99	-18.78
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=NN1C	REAL250004794076	0	37	0.0	-13.21	300.69	3.12	-10.09
CC(C)S(=O)(=O)N(C)C(=O)C1(F)CCCC1	REAL250004794077	0	34	0.0	-10.89	264.08	4.23	-6.66
CCC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CO1	REAL250004794078	0	33	0.0	-13.85	279.13	2.17	-11.68
CCOC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CO1	REAL250004794079	0	34	0.0	-13.55	288.05	0.91	-12.64
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004794080	0	41	0.0	-19.52	330.82	6.00	-13.52
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004794081	0	38	0.0	-18.97	308.17	2.95	-16.02
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC(Cl)=N1	REAL250004794082	0	33	0.0	-11.62	283.58	3.03	-8.59
CC(C)S(=O)(=O)N(C)C(=O)CC1C=CCCC1	REAL250004794083	0	38	0.0	-9.58	293.10	5.04	-4.54
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC1C	REAL250004794084	0	40	0.0	-8.48	299.13	4.94	-3.54
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=CC=C1	REAL250004794085	0	37	0.0	-15.74	293.80	5.85	-9.89
CCOC1=CN=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794086	0	36	0.0	-12.64	302.04	1.53	-11.11
CC(C)S(=O)(=O)N(C)C(=O)CC1CC1(Cl)Cl	REAL250004794087	0	31	0.0	-11.34	278.23	4.20	-7.14
CC1=CC(C)=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794088	0	36	0.0	-13.87	298.07	5.26	-8.61
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004794089	0	40	0.0	-13.40	313.37	6.27	-7.13
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(F)C1	REAL250004794090	0	34	0.0	-19.49	271.38	4.53	-14.96
CC1=C(C#N)C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794091	0	35	0.0	-11.36	295.17	5.01	-6.35
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(F)(F)C1	REAL250004794092	0	37	0.0	-16.87	293.60	5.19	-11.68
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C#N	REAL250004794093	0	35	0.0	-15.19	293.45	4.91	-10.28
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004794094	0	35	0.0	-14.33	291.74	1.81	-12.52
CC(C)S(=O)(=O)N(C)C(=O)C1OC(C)CC1C	REAL250004794095	0	38	0.0	-18.41	289.76	3.96	-14.45
CC(C)S(=O)(=O)N(C)C(=O)COC1=CSC=C1	REAL250004794096	0	32	0.0	-11.15	280.88	3.79	-7.36
CC(C)S(=O)(=O)N(C)C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004794097	0	38	0.0	-12.41	305.62	6.22	-6.19
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004794099	0	31	0.0	-10.77	260.12	3.31	-7.46
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(Cl)S1	REAL250004794100	0	31	0.0	-11.91	287.61	4.55	-7.36
CC1=C(Cl)C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794101	0	34	0.0	-9.70	288.01	4.90	-4.80
CC(C)S(=O)(=O)N(C)C(=O)C1CCCOCC1	REAL250004794102	0	38	0.0	-13.95	287.52	3.41	-10.54
COC(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794103	0	37	0.0	-9.26	282.68	2.98	-6.28
CC1=C(C)SC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794104	0	33	0.0	-15.33	273.94	2.03	-13.30
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=NN(C)C=C21	REAL250004794105	0	41	0.0	-13.32	321.80	4.21	-9.11
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C(C#N)O1	REAL250004794106	0	32	0.0	-15.26	280.60	4.14	-11.12
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(F)(F)C1	REAL250004794107	0	37	0.0	-10.51	295.38	4.61	-5.90
CC(C)S(=O)(=O)N(C)C(=O)CCCC1CCOCC1	REAL250004794108	0	44	0.0	-11.13	333.85	4.13	-7.00
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004794109	0	41	0.0	-14.39	321.68	7.27	-7.12
CC(=O)C1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1C	REAL250004794110	0	39	0.0	-14.49	301.07	5.33	-9.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1CC(F)F	REAL250004794111	0	34	0.0	-11.56	283.83	2.56	-9.00
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(F)(F)C1	REAL250004794112	0	34	0.0	-17.45	278.37	4.70	-12.75
CC1=NC(CC(=O)N(C)S(=O)(=O)C(C)C)=C(C)S1	REAL250004794113	0	36	0.0	-14.81	298.03	2.96	-11.85
CC1=CSC(CCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794114	0	36	0.0	-12.31	303.72	3.14	-9.17
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004794115	0	35	0.0	-13.84	286.29	2.08	-11.76
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CO1	REAL250004794116	0	34	0.0	-10.82	272.01	3.42	-7.40
CC(C)S(=O)(=O)N(C)C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004794117	0	41	0.0	-9.70	326.08	6.77	-2.93
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)C(F)(F)F	REAL250004794118	0	36	0.0	-7.94	289.33	4.04	-3.90
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(CC(F)F)C=C1	REAL250004794119	0	34	0.0	-18.90	295.64	4.39	-14.51
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCOC1	REAL250004794120	0	38	0.0	-10.44	291.83	2.80	-7.64
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CN=CC=N1	REAL250004794121	0	35	0.0	-13.06	289.40	1.94	-11.12
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004794122	0	41	0.0	-18.33	322.98	4.89	-13.44
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004794123	0	38	0.0	-9.87	309.19	5.89	-3.98
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN1C	REAL250004794124	0	35	0.0	-13.16	277.87	4.02	-9.14
CC1=NC2=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C2O1	REAL250004794125	0	36	0.0	-16.39	299.89	2.30	-14.09
CC1=NC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CC=C2O1	REAL250004794126	0	36	0.0	-21.47	297.01	1.40	-20.07
CC(C)S(=O)(=O)N(C)C(=O)C1CCOCC1C	REAL250004794127	0	38	0.0	-15.24	286.67	2.93	-12.31
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCCC(C2)C1	REAL250004794128	0	44	0.0	-14.56	314.29	6.36	-8.20
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NS1	REAL250004794129	0	30	0.0	-13.72	265.16	3.77	-9.95
CCC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794130	0	36	0.0	-13.17	285.62	3.32	-9.85
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(N(C)C)=C1	REAL250004794131	0	39	0.0	-15.12	308.44	5.11	-10.01
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(C2CC2)=N1	REAL250004794132	0	34	0.0	-13.10	290.26	3.00	-10.10
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794133	0	33	0.0	-14.72	286.71	3.84	-10.88
CC(C)S(=O)(=O)N(C)C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004794134	0	37	0.0	-21.79	309.38	5.79	-16.00
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(=O)C2=CC=CN21	REAL250004794135	0	38	0.0	-15.82	305.65	4.37	-11.45
CC(C)S(=O)(=O)N(C)C(=O)CCOCC(F)F	REAL250004794136	0	34	0.0	-13.23	288.78	2.19	-11.04
CC(C)S(=O)(=O)N(C)C(=O)C(F)CC1CCCCC1	REAL250004794137	0	43	0.0	-16.29	329.56	6.72	-9.57
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(=O)C1C	REAL250004794138	0	39	0.0	-11.65	306.05	4.20	-7.45
COC1CCCC(CC(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794139	0	44	0.0	-11.18	331.66	4.29	-6.89
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=C(F)C=C21	REAL250004794140	0	35	0.0	-16.95	295.87	6.40	-10.55
CC(C)S(=O)(=O)N(C)C(=O)CC1OCCCO1	REAL250004794141	0	36	0.0	-10.53	284.50	2.01	-8.52
CC(C)S(=O)(=O)N(C)C(=O)CC1OCCO1	REAL250004794142	0	33	0.0	-11.67	268.26	1.45	-10.22
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=N1	REAL250004794143	0	33	0.0	-15.12	273.83	3.54	-11.58
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004794144	0	39	0.0	-14.44	315.51	3.57	-10.87
CC(C)S(=O)(=O)N(C)C(=O)COC1CCC(C)CC1	REAL250004794145	0	44	0.0	-11.23	336.36	5.62	-5.61
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C#N)N(C)N=C1	REAL250004794146	0	32	0.0	-18.12	275.58	2.37	-15.75
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN(C)C=C1	REAL250004794147	0	36	0.0	-17.27	302.04	6.00	-11.27
CCC(C)C(OC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794148	0	40	0.0	-17.28	305.31	4.07	-13.21
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004794149	0	38	0.0	-16.15	310.32	1.42	-14.73
CC(C)S(=O)(=O)N(C)C(=O)CCC(=O)OC(C)(C)C	REAL250004794150	0	42	0.0	-10.90	328.91	4.68	-6.22
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794151	0	33	0.0	-11.62	268.15	-0.45	-12.07
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)OC=C1	REAL250004794152	0	28	0.0	-9.98	250.49	2.62	-7.36
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(Cl)=C1	REAL250004794153	0	34	0.0	-15.39	288.46	5.58	-9.81
COC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)N=C1	REAL250004794154	0	37	0.0	-12.40	302.46	2.52	-9.88
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004794156	0	34	0.0	-15.29	281.90	1.23	-14.06
CC(C)S(=O)(=O)N(C)C(=O)C1=C(CC(N)=O)OC=C1	REAL250004794157	0	35	0.0	-17.91	288.30	-0.50	-18.41
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCC2=CO1	REAL250004794158	0	35	0.0	-15.48	284.02	5.03	-10.45
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCOCC2=CO1	REAL250004794159	0	36	0.0	-15.78	292.85	3.22	-12.56
CCC1OCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794160	0	38	0.0	-10.85	281.44	2.52	-8.33
CC1=CN=C(COCC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794161	0	37	0.0	-18.24	310.96	0.74	-17.50
COCC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794162	0	34	0.0	-16.06	298.57	1.58	-14.48
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(=O)N1C	REAL250004794163	0	35	0.0	-23.20	283.66	2.66	-20.54
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C(C(C)C)O1	REAL250004794164	0	39	0.0	-12.99	317.08	3.46	-9.53
CC(C)S(=O)(=O)N(C)C(=O)CCCCC(C)(C)C	REAL250004794165	0	45	0.0	-8.79	340.91	5.91	-2.88
CC(C)S(=O)(=O)N(C)C(=O)CCCOC(C)(C)C	REAL250004794166	0	43	0.0	-10.47	331.32	3.82	-6.65
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004794167	0	31	0.0	-11.71	269.76	4.41	-7.30
CC1=COC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794168	0	34	0.0	-14.41	280.17	4.48	-9.93
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004794169	0	38	0.0	-9.49	308.21	6.17	-3.32
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)C=CS1	REAL250004794170	0	28	0.0	-15.56	261.54	4.07	-11.49
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C(C(C)C)O1	REAL250004794171	0	40	0.0	-14.50	324.67	5.88	-8.62
CC(C)S(=O)(=O)N(C)C(=O)CC1=COC2=CC=CC=C12	REAL250004794172	0	37	0.0	-14.40	304.05	5.02	-9.38
CC(C)S(=O)(=O)N(C)C(=O)COCC1=CC=NN1C	REAL250004794173	0	38	0.0	-17.34	314.38	2.89	-14.45
CCCC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CO1	REAL250004794174	0	36	0.0	-13.52	300.64	2.94	-10.58
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(CC2CC2)=N1	REAL250004794175	0	37	0.0	-12.60	312.12	3.61	-8.99
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C=NC=C2C=C1	REAL250004794176	1	34	0.0	-16.83	280.28	5.90	-10.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC2=CC=NC=C21	REAL250004794177	0	35	0.0	-11.46	285.80	2.28	-9.18
COCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)SC=N1	REAL250004794178	0	34	0.0	-17.03	292.65	1.34	-15.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C=CCCC2=C1	REAL250004794179	0	39	0.0	-13.00	308.94	6.39	-6.61
COCC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794180	0	38	0.0	-18.54	312.15	1.16	-17.38
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C(Cl)=C1	REAL250004794181	0	31	0.0	-13.26	280.02	3.58	-9.68
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=NC=C2S1	REAL250004794182	0	33	0.0	-14.35	289.63	4.25	-10.10
CC(C)S(=O)(=O)N(C)C(=O)C=CC1(C)CCOCC1	REAL250004794183	0	42	0.0	-15.88	321.59	4.44	-11.44
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NC=C1C(N)=O	REAL250004794184	0	37	0.0	-17.01	305.82	1.38	-15.63
CC(C)S(=O)(=O)N(C)C(=O)C1=C2OC(C)CC2=CC=C1	REAL250004794185	0	39	0.0	-18.90	310.08	5.33	-13.57
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CC2CC2)N=N1	REAL250004794186	0	37	0.0	-14.77	311.89	4.08	-10.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CN=C2S1	REAL250004794187	0	33	0.0	-15.25	289.63	4.14	-11.11
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004794188	0	36	0.0	-14.47	295.19	4.45	-10.02
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C2=C1CCC2	REAL250004794189	0	41	0.0	-16.08	316.78	7.09	-8.99
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CS1	REAL250004794190	0	31	0.0	-10.90	264.54	3.49	-7.41
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C(C)C	REAL250004794191	0	40	0.0	-15.78	323.77	5.17	-10.61
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NN(C)N=C1	REAL250004794192	0	36	0.0	-12.79	293.99	1.60	-11.19
CCC(CC(F)(F)F)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794193	0	36	0.0	-8.56	285.37	4.07	-4.49
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC2CC21	REAL250004794194	0	38	0.0	-9.04	287.72	4.96	-4.08
CC1=CC=C(F)C(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794195	0	37	0.0	-10.60	306.03	5.48	-5.12
CC1=CN=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794196	0	39	0.0	-11.18	313.43	4.30	-6.88
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CN=CN=C1	REAL250004794197	0	35	0.0	-12.70	290.06	3.58	-9.12
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC(C(C)C)=N1	REAL250004794198	0	39	0.0	-13.53	315.89	2.43	-11.10
CC(C)CC(CC(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794199	0	48	0.0	-8.50	340.20	6.52	-1.98
CC(C)S(=O)(=O)N(C)C(=O)CCCC(=O)C1CC1	REAL250004794200	0	39	0.0	-16.31	316.33	4.85	-11.46
CC(C)S(=O)(=O)N(C)C(=O)C1CC12CCSCC2	REAL250004794201	0	39	0.0	-9.34	301.96	5.15	-4.19
CC1=NC2=CC=NN2C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794202	0	36	0.0	-14.46	296.06	3.05	-11.41
CC(C)S(=O)(=O)N(C)C(=O)CSC(F)F	REAL250004794203	0	28	0.0	-11.00	256.38	2.78	-8.22
CC(=O)C1=CN(CC(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794204	0	35	0.0	-15.85	299.90	1.21	-14.64
CC(C)C[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794205	0	40	0.0	-14.22	312.47	6.03	-8.19
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCC(=O)N1	REAL250004794206	0	38	0.0	-13.70	299.45	1.12	-12.58
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C)C(C)C1	REAL250004794207	0	43	0.0	-8.36	312.17	5.32	-3.04
C=C[C@@H]1OCC[C@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794208	0	36	0.0	-16.70	286.13	3.02	-13.68
COC1COCCC1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794209	0	42	0.0	-8.84	323.52	1.84	-7.00
CCCC1CCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794210	0	43	0.0	-15.17	329.11	6.63	-8.54
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)N(C)N=C1	REAL250004794211	0	31	0.0	-15.48	274.77	2.81	-12.67
CC(C)S(=O)(=O)N(C)C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004794212	0	38	0.0	-14.76	303.17	3.92	-10.84
CC(C)S(=O)(=O)N(C)C(=O)CCCC(=O)C(C)(C)C	REAL250004794213	0	44	0.0	-15.00	343.89	5.12	-9.88
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC(C#N)=C1	REAL250004794214	0	29	0.0	-14.05	260.24	3.63	-10.42
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1CCCC2	REAL250004794215	0	41	0.0	-11.91	312.41	6.14	-5.77
COC(CC1=CC=CC=C1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794216	0	41	0.0	-17.79	326.55	5.75	-12.04
CC(C)S(=O)(=O)N(C)C(=O)C1=COC2=C1C(=O)CCC2	REAL250004794217	0	37	0.0	-23.33	301.72	3.72	-19.61
CCC1CCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794218	0	40	0.0	-8.96	288.81	4.80	-4.16
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCOC1	REAL250004794219	0	36	0.0	-16.44	293.10	3.45	-12.99
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCCC2=C1	REAL250004794220	0	35	0.0	-17.51	283.91	3.92	-13.59
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C(C#N)N1	REAL250004794221	0	33	0.0	-15.87	282.01	3.44	-12.43
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCN2N=C1	REAL250004794222	0	35	0.0	-15.76	278.99	2.36	-13.40
CC(C)S(=O)(=O)N(C)C(=O)CSC1CC1	REAL250004794223	0	32	0.0	-10.51	270.04	3.80	-6.71
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NN(C)C=C1	REAL250004794224	0	37	0.0	-12.63	305.42	3.38	-9.25
CC1=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=NN1C	REAL250004794225	0	37	0.0	-14.29	300.38	3.01	-11.28
CC1=CC(C#N)=CN=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794226	0	34	0.0	-11.00	292.63	3.43	-7.57
CC1=CC(C=CC(=O)N(C)S(=O)(=O)C(C)C)=CC=C1F	REAL250004794227	0	38	0.0	-16.15	320.56	6.98	-9.17
COC1CCCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794228	0	41	0.0	-8.53	311.54	3.59	-4.94
CCN1N=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794229	0	33	0.0	-14.16	278.84	2.38	-11.78
CNC(=O)NCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794230	0	36	0.0	-18.47	295.79	-1.12	-19.59
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004794231	0	34	0.0	-17.45	289.99	3.28	-14.17
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004794232	0	39	0.0	-19.04	316.69	5.95	-13.09
CC(C)S(=O)(=O)N(C)C(=O)C(C)C(C)(F)F	REAL250004794233	0	33	0.0	-20.23	266.56	3.74	-16.49
CCN1N=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794234	0	33	0.0	-12.34	264.14	0.66	-11.68
CC1=NC(C2CC2)=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794235	0	40	0.0	-11.65	316.97	4.82	-6.83
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004794236	0	37	0.0	-21.53	305.26	6.03	-15.50
CCN1N=C(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794237	0	36	0.0	-13.43	296.95	2.92	-10.51
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=NC=CC1=O	REAL250004794238	0	36	0.0	-22.16	299.22	3.57	-18.59
CC(=O)C1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004794239	0	33	0.0	-18.14	282.27	3.67	-14.47
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCC1CC2	REAL250004794240	0	41	0.0	-15.23	298.43	5.84	-9.39
CC1=CC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN2C=C1	REAL250004794241	0	37	0.0	-16.39	303.04	4.21	-12.18
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN1C(C)C	REAL250004794242	0	41	0.0	-12.34	320.93	5.34	-7.00
CC1=CSC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794243	0	31	0.0	-14.21	267.90	4.34	-9.87
CC(C)S(=O)(=O)N(C)C(=O)CC1=CNC2=CN=CC=C12	REAL250004794244	0	37	0.0	-14.38	300.78	2.88	-11.50
CCCC(OC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794245	0	37	0.0	-17.23	291.62	3.68	-13.55
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC=C1Cl	REAL250004794246	0	30	0.0	-16.74	263.70	4.29	-12.45
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C2CC2)OC=N1	REAL250004794247	0	34	0.0	-14.13	282.35	2.79	-11.34
CC(C)S(=O)(=O)N(C)C(=O)C1=C(F)C=CS1	REAL250004794248	0	28	0.0	-17.92	252.89	3.66	-14.26
COCC(C)C(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794249	0	40	0.0	-16.10	304.78	3.27	-12.83
CC(C)S(=O)(=O)N(C)C(=O)C1=C2OCCCN2N=C1	REAL250004794250	0	36	0.0	-16.98	289.30	0.81	-16.17
CC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)O1	REAL250004794251	0	33	0.0	-13.90	273.33	2.03	-11.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(F)=CC=C1Cl	REAL250004794252	0	31	0.0	-15.14	278.42	5.27	-9.87
CC(C)S(=O)(=O)N(C)C(=O)CCN1N=CN(C)C1=O	REAL250004794253	0	37	0.0	-20.42	305.36	3.60	-16.82
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NC=CC=N1	REAL250004794254	0	35	0.0	-12.94	292.58	2.88	-10.06
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CN=CC=C2O1	REAL250004794255	0	33	0.0	-13.91	282.44	3.86	-10.05
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CN=CS1	REAL250004794256	0	33	0.0	-11.41	281.92	2.66	-8.75
CC(C)N1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794257	0	36	0.0	-14.42	295.67	3.01	-11.41
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)C1CC1	REAL250004794258	0	40	0.0	-8.10	296.94	5.01	-3.09
CC(C)S(=O)(=O)N(C)C(=O)CN1CCCCC1=O	REAL250004794259	0	38	0.0	-11.46	294.67	2.89	-8.57
CCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794260	0	36	0.0	-14.04	294.84	1.84	-12.20
CC(C)S(=O)(=O)N(C)C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004794261	0	32	0.0	-18.25	280.66	3.42	-14.83
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C2CC2)N=CO1	REAL250004794262	0	34	0.0	-14.86	282.48	1.88	-12.98
CC(C)S(=O)(=O)N(C)C(=O)C1(F)CCCCC1	REAL250004794263	0	37	0.0	-13.21	285.60	5.05	-8.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C#N)=N1	REAL250004794264	0	31	0.0	-15.77	272.73	4.14	-11.63
CC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794265	0	37	0.0	-10.80	312.54	5.46	-5.34
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC(=O)N1	REAL250004794266	0	38	0.0	-17.08	298.70	1.57	-15.51
CC(C)S(=O)(=O)N(C)C(=O)C1CCCSC1	REAL250004794267	0	35	0.0	-13.32	279.26	4.63	-8.69
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCOC2=C1	REAL250004794268	0	33	0.0	-16.47	275.33	0.99	-15.48
C#CC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794269	0	36	0.0	-12.26	305.76	5.94	-6.32
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C1	REAL250004794270	0	39	0.0	-12.97	313.24	5.88	-7.09
CCOC(=O)C(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794271	0	42	0.0	-10.22	329.91	4.72	-5.50
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004794272	0	34	0.0	-18.26	291.65	3.70	-14.56
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004794273	0	40	0.0	-10.06	315.97	6.19	-3.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CCF)N=C1	REAL250004794274	0	34	0.0	-13.10	282.11	2.50	-10.60
COC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N1	REAL250004794275	0	35	0.0	-14.70	298.38	2.97	-11.73
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004794276	0	36	0.0	-22.76	296.64	4.29	-18.47
CCCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794277	0	39	0.0	-13.62	316.33	2.60	-11.02
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794278	0	36	0.0	-13.64	297.69	3.71	-9.93
CC(C)S(=O)(=O)N(C)C(=O)C1(F)CCOC1	REAL250004794279	0	32	0.0	-12.18	260.18	1.88	-10.30
CC(C)S(=O)(=O)N(C)C(=O)C1(CCF)CC1	REAL250004794280	0	34	0.0	-7.84	265.16	3.69	-4.15
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN1C	REAL250004794281	0	38	0.0	-12.97	299.34	4.72	-8.25
CC(C)S(=O)(=O)N(C)C(=O)CN1C=C(Cl)C=N1	REAL250004794282	0	31	0.0	-15.03	278.33	2.75	-12.28
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004794283	0	41	0.0	-13.66	328.65	4.63	-9.03
CC(C)S(=O)(=O)N(C)C(=O)CC1(C)CCCC1	REAL250004794284	0	40	0.0	-8.55	292.92	4.70	-3.85
CC(C)S(=O)(=O)N(C)C(=O)COCC1=CC=NC=C1	REAL250004794285	0	37	0.0	-14.50	305.04	3.28	-11.22
CC(C)S(=O)(=O)N(C)C(=O)CCCCCC#N	REAL250004794286	0	37	0.0	-16.83	305.48	4.75	-12.08
CC(C)S(=O)(=O)N(C)C(=O)CC1(C(F)(F)F)CC1	REAL250004794287	0	34	0.0	-8.89	280.31	3.89	-5.00
CCOC1CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794288	0	38	0.0	-17.70	301.77	3.72	-13.98
CC(C)S(=O)(=O)N(C)C(=O)COCC1=CC=CN=C1	REAL250004794289	0	37	0.0	-14.34	310.46	3.51	-10.83
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004794290	0	38	0.0	-18.43	314.54	6.95	-11.48
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004794291	0	38	0.0	-17.43	316.39	4.92	-12.51
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004794292	0	37	0.0	-10.84	303.10	4.39	-6.45
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(=O)NC1	REAL250004794293	0	38	0.0	-14.63	296.72	1.16	-13.47
CC(C)S(=O)(=O)N(C)C(=O)COCC1CCCC1	REAL250004794294	0	41	0.0	-10.93	321.08	4.99	-5.94
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2CCC1O2	REAL250004794295	0	39	0.0	-8.82	297.41	3.06	-5.76
CC(C)S(=O)(=O)N(C)C(=O)C1=CCC(C)(C)CC1	REAL250004794296	0	41	0.0	-13.95	306.63	5.87	-8.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CCC(C)CC1	REAL250004794297	0	38	0.0	-9.62	291.56	4.73	-4.89
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794298	0	32	0.0	-14.17	271.68	3.15	-11.02
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004794299	0	36	0.0	-12.74	274.16	2.33	-10.41
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1=CN(C)N=C1	REAL250004794300	0	40	0.0	-17.08	318.14	4.33	-12.75
CC(C)CCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794301	0	42	0.0	-9.60	322.05	5.47	-4.13
CC(C)S(=O)(=O)N(C)C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004794302	0	37	0.0	-24.14	281.35	5.18	-18.96
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NC=C1C#N	REAL250004794303	0	34	0.0	-14.32	291.77	4.79	-9.53
CCC(CC(F)F)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794304	0	36	0.0	-8.77	267.85	3.63	-5.14
CCC(C)(C)OCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794305	0	40	0.0	-10.81	306.82	4.06	-6.75
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C(C)(C)C)C1	REAL250004794306	0	43	0.0	-9.16	319.93	5.42	-3.74
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004794307	0	36	0.0	-14.84	297.50	4.92	-9.92
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C(Cl)S1	REAL250004794308	0	30	0.0	-11.14	276.82	3.96	-7.18
CC1=CN(C)N=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794309	0	34	0.0	-17.10	278.35	3.68	-13.42
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1=CN(C)N=C1	REAL250004794310	0	40	0.0	-12.83	321.78	3.97	-8.86
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004794311	0	38	0.0	-9.56	308.42	6.12	-3.44
CC(C)S(=O)(=O)N(C)C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004794312	0	38	0.0	-20.29	314.81	7.04	-13.25
CC1=CC=CC2=C1OC(C(=O)N(C)S(=O)(=O)C(C)C)C2	REAL250004794313	0	39	0.0	-19.65	313.56	5.85	-13.80
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC(Cl)=C1	REAL250004794314	0	30	0.0	-10.73	261.78	2.49	-8.24
CC(=O)C1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794315	0	32	0.0	-11.19	275.08	1.38	-9.81
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCCCC2=C1	REAL250004794316	0	38	0.0	-16.30	301.87	4.72	-11.58
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N(C)N=C1	REAL250004794317	0	34	0.0	-11.76	277.08	2.69	-9.07
COCC(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794318	0	40	0.0	-10.37	305.01	3.01	-7.36
CCCCCCOC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794319	0	46	0.0	-17.10	358.87	6.19	-10.91
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(F)CC1	REAL250004794320	0	37	0.0	-18.35	284.19	4.91	-13.44
CCC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794321	0	36	0.0	-13.44	295.65	5.34	-8.10
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C1C	REAL250004794322	0	36	0.0	-14.36	290.19	5.01	-9.35
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004794323	0	35	0.0	-15.37	295.01	4.34	-11.03
CC(C)S(=O)(=O)N(C)C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004794324	0	41	0.0	-15.54	323.33	7.30	-8.24
CC1=C(CCC(=O)N(C)S(=O)(=O)C(C)C)SC=N1	REAL250004794325	0	36	0.0	-11.24	306.12	3.41	-7.83
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=CC=CC=C2O1	REAL250004794326	0	39	0.0	-19.31	312.03	6.22	-13.09
CC(C)S(=O)(=O)N(C)C(=O)CC1CC(F)(F)C1	REAL250004794327	0	34	0.0	-11.18	282.19	4.14	-7.04
CC(C)S(=O)(=O)N(C)C(=O)C(C)OC1=CC=CC=N1	REAL250004794328	0	37	0.0	-17.63	305.89	3.36	-14.27
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C2=C1CCCC2	REAL250004794329	0	41	0.0	-17.26	322.26	5.53	-11.73
COC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN1C	REAL250004794330	0	35	0.0	-17.80	289.52	1.22	-16.58
COC(=O)[C@@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794331	0	40	0.0	-22.77	319.79	5.14	-17.63
CCCN1CC(C(=O)N(C)S(=O)(=O)C(C)C)CC1=O	REAL250004794332	0	41	0.0	-20.43	328.30	4.23	-16.20
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004794333	0	30	0.0	-16.63	262.93	3.90	-12.73
CC(C)S(=O)(=O)N(C)C(=O)C1CC2C=CC1C2	REAL250004794334	0	36	0.0	-14.27	281.15	5.42	-8.85
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004794335	0	41	0.0	-11.79	328.28	6.87	-4.92
COC(CC(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794336	0	40	0.0	-16.96	305.92	4.09	-12.87
COCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794337	0	37	0.0	-14.96	312.99	1.66	-13.30
CC(C)S(=O)(=O)N(C)C(=O)C1SCCCS1	REAL250004794338	0	33	0.0	-14.96	282.01	4.60	-10.36
CC(C)S(=O)(=O)N(C)C(=O)C(C)C(=O)OC(C)(C)C	REAL250004794339	0	42	0.0	-20.77	324.69	5.40	-15.37
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2CC2C1	REAL250004794340	0	38	0.0	-14.08	290.46	5.73	-8.35
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004794341	0	42	0.0	-12.42	326.98	6.11	-6.31
CC1=C(F)C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794342	0	34	0.0	-10.04	279.24	4.50	-5.54
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2NC=NC2=C1	REAL250004794343	0	34	0.0	-21.45	282.57	4.34	-17.11
CC1=C(Cl)C(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004794344	0	34	0.0	-17.10	294.78	3.99	-13.11
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(=O)N(C)C1	REAL250004794345	0	38	0.0	-19.51	300.23	3.19	-16.32
CCN1CC(C(=O)N(C)S(=O)(=O)C(C)C)CCC1=O	REAL250004794346	0	41	0.0	-19.51	321.58	4.14	-15.37
CC(C)S(=O)(=O)N(C)C(=O)CC(C)N1C=CC=N1	REAL250004794347	0	37	0.0	-10.29	295.79	3.22	-7.07
CC1=C2OC=C(C(=O)N(C)S(=O)(=O)C(C)C)C2=CC=C1	REAL250004794348	0	37	0.0	-11.29	298.04	4.84	-6.45
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCC1C	REAL250004794349	0	40	0.0	-13.34	295.67	5.33	-8.01
C=CCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794350	0	37	0.0	-14.87	311.20	3.80	-11.07
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004794351	0	35	0.0	-14.96	295.02	4.35	-10.61
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(F)C1	REAL250004794352	0	37	0.0	-8.61	275.77	4.09	-4.52
COCC1=NOC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794353	0	34	0.0	-16.36	285.74	1.05	-15.31
CC1=C(C)CC(C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794354	0	41	0.0	-13.85	312.91	6.21	-7.64
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CCC2)C1	REAL250004794355	0	38	0.0	-8.78	295.46	5.04	-3.74
COC1=CC=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794356	0	34	0.0	-16.40	283.60	3.34	-13.06
CCN1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794357	0	34	0.0	-16.17	282.76	4.07	-12.10
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCCC1	REAL250004794358	0	38	0.0	-15.02	302.30	6.04	-8.98
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2CCCCC2=C1	REAL250004794359	0	39	0.0	-18.34	304.08	5.80	-12.54
COCC1(CC(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794360	0	38	0.0	-8.89	303.79	2.96	-5.93
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=NC=NC=C2C1	REAL250004794361	0	39	0.0	-17.62	311.86	5.29	-12.33
CC(C)S(=O)(=O)N(C)C(=O)CC1(C)CC1(F)Cl	REAL250004794362	0	34	0.0	-12.10	287.46	4.30	-7.80
CC(C)S(=O)(=O)N(C)C(=O)CC1=C2C=CC=CN2N=C1	REAL250004794363	0	37	0.0	-17.48	300.79	4.36	-13.12
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CC(C)CCN2N=C1	REAL250004794364	0	41	0.0	-13.66	317.34	3.87	-9.79
CC(C)S(=O)(=O)N(C)C(=O)C1=COC2=CC=C(F)C=C12	REAL250004794365	0	34	0.0	-21.34	290.11	5.18	-16.16
CC(C)CN1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794366	0	40	0.0	-11.15	299.27	3.74	-7.41
CC1=NC=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794367	0	38	0.0	-11.65	313.62	3.67	-7.98
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCOCC2=C1	REAL250004794368	0	36	0.0	-17.08	295.12	2.47	-14.61
CC(C)=CCCC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794369	0	46	0.0	-9.44	348.47	6.67	-2.77
CC(C)S(=O)(=O)N(C)C(=O)CC1=NN(C)C=C1	REAL250004794370	0	34	0.0	-16.50	283.10	2.66	-13.84
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=CC=NC=C21	REAL250004794371	0	36	0.0	-11.63	291.34	4.16	-7.47
C=CCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794372	0	34	0.0	-15.38	289.69	3.04	-12.34
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2CCC2)N=N1	REAL250004794373	0	37	0.0	-13.71	302.89	3.70	-10.01
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004794374	0	43	0.0	-14.61	333.36	6.70	-7.91
CC1=NN(C(C)C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794375	0	40	0.0	-18.56	318.67	4.47	-14.09
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(F)F)N=C1	REAL250004794376	0	33	0.0	-14.89	277.05	3.26	-11.63
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004794377	0	43	0.0	-12.20	329.83	6.34	-5.86
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C2CC2)=C1	REAL250004794378	0	38	0.0	-12.18	299.40	5.84	-6.34
CC1=NN(CC(=O)N(C)S(=O)(=O)C(C)C)C(=O)N1C	REAL250004794379	0	37	0.0	-17.82	305.40	2.87	-14.95
CC(C)S(=O)(=O)N(C)C(=O)CC1OCC2=CC=CC=C21	REAL250004794380	0	39	0.0	-12.88	315.62	5.05	-7.83
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794381	0	32	0.0	-13.67	271.56	3.42	-10.25
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCCCC1	REAL250004794382	0	46	0.0	-8.54	335.29	6.26	-2.28
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(N(C)C)C=N1	REAL250004794383	0	37	0.0	-15.39	301.44	3.70	-11.69
CC(=CC1=CC=NC=C1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794384	0	37	0.0	-10.49	296.35	3.99	-6.50
CC(=CC1=CC=CC=N1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794385	0	37	0.0	-15.39	298.85	5.70	-9.69
CC(=CC1=CC=CN=C1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794386	0	37	0.0	-18.61	294.86	4.72	-13.89
CC(=CC1=CC=CO1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794387	0	35	0.0	-11.88	285.66	4.05	-7.83
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1CC[C@H](C)CC1	REAL250004794388	0	40	0.0	-14.88	304.20	5.78	-9.10
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004794389	0	36	0.0	-14.29	295.24	4.41	-9.88
CC(C)C1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN1	REAL250004794390	0	38	0.0	-12.78	302.15	3.58	-9.20
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCCCCC1	REAL250004794391	0	44	0.0	-14.03	332.69	7.08	-6.95
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=CC=CC=C2C1	REAL250004794392	0	41	0.0	-15.16	322.07	7.31	-7.85
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004794393	0	38	0.0	-14.62	304.16	6.28	-8.34
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004794394	0	39	0.0	-16.99	294.86	5.73	-11.26
CC(C)S(=O)(=O)N(C)C(=O)CC(C)N1C=CN=C1	REAL250004794395	0	37	0.0	-11.67	298.56	4.82	-6.85
CCN1C=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794396	0	37	0.0	-14.07	298.40	3.28	-10.79
CSC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794397	0	34	0.0	-9.36	263.43	4.57	-4.79
CC(C)S(=O)(=O)N(C)C(=O)C1CC1C1CCCC1	REAL250004794398	0	41	0.0	-9.08	316.84	5.83	-3.25
COC(CC(=O)N(C)S(=O)(=O)C(C)C)C(F)(F)F	REAL250004794399	0	34	0.0	-8.42	289.35	2.54	-5.88
CSCC1(CC(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794400	0	38	0.0	-8.22	312.28	4.95	-3.27
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004794401	0	38	0.0	-15.06	313.93	3.17	-11.89
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1C#N	REAL250004794402	0	36	0.0	-15.11	299.76	3.46	-11.65
CC1=CC2=C(C(=O)N(C)S(=O)(=O)C(C)C)N=CN2C=C1	REAL250004794403	0	37	0.0	-19.50	307.60	7.52	-11.98
CC(C)S(=O)(=O)N(C)C(=O)CC1(C#N)CCCCC1	REAL250004794404	0	41	0.0	-19.26	311.89	4.75	-14.51
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C(C)(C)C	REAL250004794405	0	40	0.0	-9.22	306.05	4.91	-4.31
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN(C)N=N1	REAL250004794406	0	34	0.0	-19.30	294.60	2.83	-16.47
CC(C)S(=O)(=O)N(C)C(=O)CN1C=C(C2CC2)C=N1	REAL250004794407	0	38	0.0	-17.14	311.61	4.32	-12.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1COCC2	REAL250004794408	0	39	0.0	-14.21	302.74	3.69	-10.52
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC2(F)F)C1	REAL250004794409	0	35	0.0	-12.07	284.38	4.47	-7.60
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CO1	REAL250004794410	0	35	0.0	-10.76	292.17	4.25	-6.51
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1C(F)F	REAL250004794411	0	31	0.0	-13.46	251.92	1.56	-11.90
CC1=NN(C(C)CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794412	0	40	0.0	-10.51	319.90	3.91	-6.60
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2CC21	REAL250004794413	0	38	0.0	-14.39	287.48	5.58	-8.81
CC(C)S(=O)(=O)N(C)C(=O)CCCC1=CC=CN=C1	REAL250004794414	0	39	0.0	-12.54	318.94	4.69	-7.85
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(CF)C=C1	REAL250004794415	0	34	0.0	-16.03	284.91	5.53	-10.50
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCOC1	REAL250004794416	0	39	0.0	-18.03	304.87	1.82	-16.21
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2COCCC2=C1	REAL250004794417	0	39	0.0	-15.73	310.26	4.79	-10.94
CC(C)S(=O)(=O)N(C)C(=O)CCC1CC1(F)F	REAL250004794418	0	34	0.0	-13.57	284.17	4.26	-9.31
COCCCOCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794419	0	41	0.0	-11.20	330.83	1.82	-9.38
COCC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794420	0	37	0.0	-14.17	300.14	1.69	-12.48
CC1=C(CC(=O)N(C)S(=O)(=O)C(C)C)OC=C1	REAL250004794421	0	34	0.0	-11.43	281.32	3.65	-7.78
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2CCCN12	REAL250004794422	0	35	0.0	-15.60	276.80	2.93	-12.67
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(N)=N1	REAL250004794423	0	34	0.0	-12.58	277.70	0.44	-12.14
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCCN2C=C1	REAL250004794424	0	39	0.0	-16.10	304.07	5.93	-10.17
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2CC2)C=C1	REAL250004794425	0	38	0.0	-11.65	289.83	6.25	-5.40
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCCC1	REAL250004794426	0	41	0.0	-11.51	296.95	4.10	-7.41
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794427	0	41	0.0	-14.31	325.99	7.37	-6.94
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=CC=C2CO1	REAL250004794428	0	39	0.0	-18.07	312.54	5.71	-12.36
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCCCC1	REAL250004794429	0	44	0.0	-11.45	316.06	4.69	-6.76
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1=CC=CO1	REAL250004794430	0	37	0.0	-15.22	296.79	4.77	-10.45
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004794431	0	39	0.0	-13.59	310.47	4.61	-8.98
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CCCCC2	REAL250004794432	0	44	0.0	-8.60	319.71	5.87	-2.73
COCC1=CSC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794433	0	35	0.0	-14.73	303.37	3.41	-11.32
CC[C@@H]1CCO[C@@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794434	0	38	0.0	-18.40	288.81	4.27	-14.13
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1CCCO1	REAL250004794435	0	41	0.0	-8.60	311.44	3.52	-5.08
CC(C)S(=O)(=O)N(C)C(=O)C1=NOC2=C1COCC2	REAL250004794436	0	35	0.0	-14.47	286.14	2.88	-11.59
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2CC2)N=N1	REAL250004794437	0	34	0.0	-14.39	287.25	3.25	-11.14
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2C(C1)C2(F)F	REAL250004794438	0	38	0.0	-19.36	297.01	5.55	-13.81
CC(C)S(=O)(=O)N(C)C(=O)COCC(F)F	REAL250004794439	0	31	0.0	-17.06	266.55	2.50	-14.56
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004794440	0	41	0.0	-13.06	325.30	4.60	-8.46
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC=C1F	REAL250004794441	0	30	0.0	-19.01	255.71	3.93	-15.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2CCCCCN12	REAL250004794442	0	41	0.0	-13.97	297.76	2.36	-11.61
CC1=CC=CC=C1CC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794443	0	43	0.0	-13.85	335.59	7.31	-6.54
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC(C(F)F)=C1	REAL250004794444	0	34	0.0	-13.63	293.44	4.88	-8.75
COCC(OC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794445	0	35	0.0	-16.00	283.80	1.65	-14.35
CC(C)S(=O)(=O)N(C)C(=O)CC1(C#N)CCOCC1	REAL250004794446	0	39	0.0	-16.91	305.54	2.50	-14.41
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1=CC=CO1	REAL250004794447	0	37	0.0	-10.39	298.19	4.26	-6.13
CC(C)S(=O)(=O)N(C)C(=O)C1C2CCCCCCC21	REAL250004794448	0	44	0.0	-8.52	311.38	5.70	-2.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NN=NN2C=C1	REAL250004794449	0	32	0.0	-19.27	270.36	1.91	-17.36
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C2CC2)CC1	REAL250004794450	0	44	0.0	-14.44	320.93	6.65	-7.79
CCCC(OCC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794451	0	40	0.0	-10.94	310.47	4.30	-6.64
CC(C)S(=O)(=O)N(C)C(=O)C1C2CC3=CC=CC=C3C21	REAL250004794452	0	39	0.0	-11.21	302.56	6.31	-4.90
CCOC(C(=O)N(C)S(=O)(=O)C(C)C)C1CC1	REAL250004794453	0	38	0.0	-17.30	300.31	4.64	-12.66
CSC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794454	0	35	0.0	-12.40	303.49	5.03	-7.37
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CS1	REAL250004794455	0	32	0.0	-14.11	284.06	5.36	-8.75
CC(C)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794456	0	40	0.0	-13.98	319.43	6.69	-7.29
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2CC2)N=C1	REAL250004794457	0	35	0.0	-15.89	283.72	3.02	-12.87
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1=CC=NC=C1	REAL250004794458	0	39	0.0	-10.55	305.81	4.14	-6.41
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CSC2=CN=C1	REAL250004794459	0	33	0.0	-12.57	284.37	3.21	-9.36
CC(C)S(=O)(=O)N(C)C(=O)CC1=CSC=N1	REAL250004794460	0	30	0.0	-13.93	264.54	2.08	-11.85
CC1=CC=CC=C1COCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794461	0	41	0.0	-13.62	329.72	5.89	-7.73
CC1=CC=CC(COCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794462	0	41	0.0	-12.81	337.02	5.96	-6.85
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1COC(=O)N1	REAL250004794463	0	30	0.0	-15.50	249.02	-1.65	-17.15
CC(C)S(=O)(=O)N(C)C(=O)C1=C2SC=CC2=CC=N1	REAL250004794464	0	33	0.0	-16.91	288.45	5.32	-11.59
CC(C)S(=O)(=O)N(C)C(=O)CN1C=CC(C(F)F)=N1	REAL250004794465	0	34	0.0	-18.95	295.86	3.08	-15.87
CC1=CN2C=CN=C2C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794466	0	37	0.0	-22.36	303.41	4.84	-17.52
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2(CC2)C1	REAL250004794467	0	41	0.0	-14.08	311.58	6.15	-7.93
CCCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794468	0	37	0.0	-11.07	292.23	3.04	-8.03
CC1=CC=C(COCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794469	0	41	0.0	-12.77	337.02	5.97	-6.80
CC1=CN=CN1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794470	0	34	0.0	-14.90	283.15	4.37	-10.53
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794471	0	38	0.0	-11.56	300.85	3.98	-7.58
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)C=NN1C	REAL250004794472	0	31	0.0	-10.34	267.80	2.46	-7.88
CC1=CC(C)=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794473	0	40	0.0	-11.02	324.06	6.20	-4.82
CCN1N=CC(Cl)=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794474	0	34	0.0	-10.06	284.51	3.17	-6.89
CCCCC(C(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004794475	0	45	0.0	-8.78	329.41	5.73	-3.05
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCC1	REAL250004794476	0	38	0.0	-16.90	294.23	4.14	-12.76
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2(CC2)CC1	REAL250004794477	0	41	0.0	-14.36	310.86	6.17	-8.19
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=CC(F)=CC=C21	REAL250004794478	0	38	0.0	-11.11	309.45	5.91	-5.20
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C=C1Cl	REAL250004794479	0	31	0.0	-18.08	275.12	3.57	-14.51
COC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794480	0	39	0.0	-16.37	323.29	5.58	-10.79
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)SC=C1	REAL250004794481	0	28	0.0	-8.91	258.41	3.48	-5.43
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CS1	REAL250004794482	0	35	0.0	-10.19	292.82	4.84	-5.35
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CN(C)N=N1	REAL250004794483	0	36	0.0	-15.15	293.92	1.91	-13.24
CCOCCOCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794484	0	44	0.0	-13.05	352.49	2.92	-10.13
CSC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)O1	REAL250004794485	0	35	0.0	-11.01	301.32	3.88	-7.13
CC(=O)NC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=N1	REAL250004794486	0	37	0.0	-20.25	303.78	2.19	-18.06
CC1=CC=NN1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794487	0	34	0.0	-16.11	283.21	2.72	-13.39
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004794488	0	34	0.0	-14.35	290.34	6.12	-8.23
COC1=NOC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794489	0	37	0.0	-11.77	305.10	1.01	-10.76
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC(C2CC2)=NO1	REAL250004794490	0	37	0.0	-13.14	306.16	4.45	-8.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2SC=CC2=C1	REAL250004794491	0	33	0.0	-14.08	279.98	3.30	-10.78
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC=C1Cl	REAL250004794492	0	28	0.0	-12.63	260.12	3.28	-9.35
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004794493	0	42	0.0	-16.85	329.06	5.03	-11.82
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)(C)C	REAL250004794494	0	45	0.0	-9.22	315.32	5.03	-4.19
CCC1=CC=C(F)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794495	0	37	0.0	-9.13	293.58	5.31	-3.82
COCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CS1	REAL250004794496	0	35	0.0	-13.07	297.58	2.51	-10.56
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004794497	0	38	0.0	-15.44	307.11	5.75	-9.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2CCC(C)CC2=N1	REAL250004794498	0	41	0.0	-15.81	324.82	6.48	-9.33
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(F)(F)CC1	REAL250004794499	0	40	0.0	-10.09	310.34	5.18	-4.91
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794500	0	41	0.0	-14.55	329.58	7.52	-7.03
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(F)F)O1	REAL250004794501	0	31	0.0	-14.14	276.07	4.33	-9.81
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C(F)F)N=CO1	REAL250004794502	0	30	0.0	-17.26	263.88	0.66	-16.60
CC1=NC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794503	0	34	0.0	-15.72	301.08	4.26	-11.46
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC2=CC=NN21	REAL250004794504	0	33	0.0	-22.43	279.99	2.80	-19.63
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004794505	0	37	0.0	-15.54	313.05	-0.06	-15.60
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2CCOCC2=N1	REAL250004794506	0	36	0.0	-16.53	294.72	3.44	-13.09
CCC1=NOC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794507	0	33	0.0	-11.99	265.03	2.57	-9.42
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004794508	0	35	0.0	-14.63	295.96	5.37	-9.26
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004794509	0	36	0.0	-31.41	290.76	0.19	-31.22
CCC(NC(C)=O)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794510	0	37	0.0	-10.23	288.31	1.06	-9.17
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(F)=C1F	REAL250004794511	0	34	0.0	-17.63	285.75	4.49	-13.14
CC1=CN2C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C2C=C1	REAL250004794512	0	37	0.0	-15.45	309.61	6.83	-8.62
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CC=C2S1	REAL250004794513	0	33	0.0	-17.02	289.75	4.13	-12.89
CC(C)S(=O)(=O)N(C)C(=O)C1COC(=O)N1C	REAL250004794514	0	33	0.0	-16.17	269.90	1.10	-15.07
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C2C=CC=CN21	REAL250004794515	0	34	0.0	-17.09	284.10	6.15	-10.94
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1CC1CCC1	REAL250004794516	0	41	0.0	-11.69	306.81	4.02	-7.67
CC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794517	0	34	0.0	-13.99	285.60	4.98	-9.01
CC(C)S(=O)(=O)N(C)C(=O)C1CC1(C)Br	REAL250004794518	0	31	0.0	-10.16	263.07	3.62	-6.54
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C2=CC=CC=C12	REAL250004794519	0	37	0.0	-17.82	308.36	5.41	-12.41
CC(C)S(=O)(=O)N(C)C(=O)C1C(C)OC(C)C1C	REAL250004794520	0	41	0.0	-17.67	313.01	3.77	-13.90
CC(C)S(=O)(=O)N(C)C(=O)CN1CC(=O)N(C)C1=O	REAL250004794521	0	36	0.0	-13.56	298.56	1.51	-12.05
CSC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CO1	REAL250004794522	0	32	0.0	-18.55	281.60	4.07	-14.48
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(C(F)F)=C1	REAL250004794523	0	31	0.0	-14.29	274.03	3.93	-10.36
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C2CC2)C1	REAL250004794524	0	38	0.0	-15.74	300.89	6.02	-9.72
CSCCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794525	0	43	0.0	-10.23	346.45	6.00	-4.23
CC(C)S(=O)(=O)N(C)C(=O)C=CSC1=CC=CC=C1	REAL250004794526	0	36	0.0	-14.42	320.08	6.79	-7.63
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004794527	0	35	0.0	-9.27	294.36	4.83	-4.44
CC(C)S(=O)(=O)N(C)C(=O)CC1=C2CCCCN2N=C1	REAL250004794528	0	41	0.0	-16.53	324.03	4.21	-12.32
CC(C)S(=O)(=O)N(C)C(=O)C1C(C)C1C1CC1	REAL250004794529	0	38	0.0	-14.65	302.16	6.24	-8.41
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC12CC2	REAL250004794530	0	38	0.0	-14.54	292.26	5.62	-8.92
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794531	0	37	0.0	-12.19	296.69	1.81	-10.38
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2=CC=CC=C2O1	REAL250004794532	0	39	0.0	-12.60	313.88	5.10	-7.50
COCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794533	0	38	0.0	-15.37	308.42	1.59	-13.78
COC1=CC(C)=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794534	0	41	0.0	-11.61	324.95	4.67	-6.94
CC(C)S(=O)(=O)N(C)C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004794535	0	41	0.0	-10.58	321.50	6.52	-4.06
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C)OC1C	REAL250004794536	0	38	0.0	-9.37	292.31	2.51	-6.86
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CC1C1CC12	REAL250004794537	0	39	0.0	-16.30	276.92	5.32	-10.98
CCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=N1	REAL250004794538	0	37	0.0	-18.39	303.30	3.96	-14.43
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC(C(F)F)=C1	REAL250004794539	0	33	0.0	-15.38	277.72	3.01	-12.37
CCOC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCOC1	REAL250004794540	0	42	0.0	-19.25	323.65	3.11	-16.14
CC(C)S(=O)(=O)N(C)C(=O)C(C)C(C)C(C)(C)C	REAL250004794541	0	45	0.0	-8.73	303.64	4.71	-4.02
CC(C)S(=O)(=O)N(C)C(=O)C=CCCC1=CC=CC=C1	REAL250004794542	0	41	0.0	-15.65	340.02	7.94	-7.71
COC1=CN=C(C(=O)N(C)S(=O)(=O)C(C)C)C(F)=C1	REAL250004794543	0	34	0.0	-17.54	285.21	3.19	-14.35
CC1=NN(CC(C)C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794544	0	40	0.0	-16.31	322.51	4.71	-11.60
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004794545	0	38	0.0	-24.07	315.52	5.16	-18.91
CC1=CN=C(F)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794546	0	33	0.0	-19.42	277.90	3.47	-15.95
CC1=CC(F)=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794547	0	33	0.0	-13.18	274.34	2.71	-10.47
CCOC1CC2(CC2C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794548	0	42	0.0	-10.88	332.36	4.55	-6.33
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(C#N)=C1	REAL250004794549	0	29	0.0	-19.64	255.41	3.15	-16.49
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C(F)F)N=C1	REAL250004794550	0	31	0.0	-15.89	269.91	2.00	-13.89
CCCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794551	0	37	0.0	-11.74	299.32	4.85	-6.89
CCOCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794552	0	43	0.0	-11.52	340.16	4.27	-7.25
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C2CCCCN21	REAL250004794553	0	38	0.0	-14.27	298.31	5.58	-8.69
CCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C2CC2)=N1	REAL250004794554	0	41	0.0	-17.23	330.61	4.46	-12.77
CC(C)S(=O)(=O)N(C)C(=O)C1CCC12CCOCC2	REAL250004794555	0	42	0.0	-8.95	313.46	3.56	-5.39
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C=CN=C2N=C1	REAL250004794556	0	33	0.0	-20.13	278.47	4.87	-15.26
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004794557	0	36	0.0	-13.73	291.37	4.12	-9.61
CCOC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCCC1	REAL250004794558	0	44	0.0	-16.54	333.22	5.30	-11.24
CC(C)S(=O)(=O)N(C)C(=O)C1CC1C1CC1C	REAL250004794559	0	38	0.0	-10.51	296.80	5.07	-5.44
CCN1N=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794560	0	37	0.0	-15.69	298.86	3.77	-11.92
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CC2CC2)N=C1	REAL250004794561	0	38	0.0	-16.18	309.82	4.82	-11.36
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN1CCC#N	REAL250004794562	0	38	0.0	-19.41	319.72	4.26	-15.15
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C=CNC2=C1	REAL250004794563	0	34	0.0	-17.24	279.07	1.99	-15.25
CCC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)N=C1	REAL250004794564	0	39	0.0	-14.37	317.43	4.71	-9.66
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004794565	0	39	0.0	-19.57	292.94	4.18	-15.39
CSC1=NC=CN=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794566	0	33	0.0	-17.05	284.43	3.15	-13.90
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C2CC2)O1	REAL250004794567	0	34	0.0	-10.74	283.99	2.07	-8.67
CC1=NC=C(CC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794568	0	33	0.0	-14.47	273.18	0.24	-14.23
CC(C)S(=O)(=O)N(C)C(=O)CC1CCN(C)C1=O	REAL250004794569	0	38	0.0	-19.46	300.99	3.87	-15.59
CC1=CC(C)=C(CC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794570	0	37	0.0	-11.80	302.82	5.04	-6.76
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CC=C1F	REAL250004794571	0	35	0.0	-18.42	299.43	6.31	-12.11
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=C(F)C=C1	REAL250004794572	0	35	0.0	-16.72	299.73	6.34	-10.38
CC1=NC(C(C)C)=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794573	0	41	0.0	-12.17	328.18	3.72	-8.45
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CN2N=CC=C12	REAL250004794574	0	34	0.0	-18.93	284.68	3.64	-15.29
CC(C)S(=O)(=O)N(C)C(=O)CC1CCNC1=O	REAL250004794575	0	35	0.0	-19.17	279.88	1.57	-17.60
CC(C)S(=O)(=O)N(C)C(=O)C1CNC(=O)N1C	REAL250004794576	0	34	0.0	-25.50	279.94	0.48	-25.02
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(=O)N(C)C=N1	REAL250004794577	0	33	0.0	-22.95	280.02	4.32	-18.63
CC(C)S(=O)(=O)N(C)C(=O)C1C2(CC2)C12CC2	REAL250004794578	0	36	0.0	-10.12	290.19	5.18	-4.94
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C(F)F)C=CS1	REAL250004794579	0	31	0.0	-12.74	275.49	3.67	-9.07
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C)(C)CO1	REAL250004794580	0	44	0.0	-11.14	332.01	5.01	-6.13
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)CC(F)F	REAL250004794581	0	39	0.0	-9.89	296.10	4.46	-5.43
CC(C)S(=O)(=O)N(C)C(=O)C1CCC=CCC1	REAL250004794582	0	38	0.0	-15.58	290.02	5.53	-10.05
CCN1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794583	0	38	0.0	-12.73	301.62	4.81	-7.92
CC(C)S(=O)(=O)N(C)C(=O)CN1N=CC2=CC=CN=C21	REAL250004794584	0	36	0.0	-17.69	303.61	3.58	-14.11
CC(C)N1C(=O)CC[C@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794585	0	41	0.0	-22.97	319.00	4.33	-18.64
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(C(C)(C)C)=N1	REAL250004794586	0	39	0.0	-13.31	317.04	3.21	-10.10
CC(C)S(=O)(=O)N(C)C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004794587	0	38	0.0	-8.87	305.84	5.70	-3.17
CC(C)S(=O)(=O)N(C)C(=O)CCC1CC(C)(C)CO1	REAL250004794588	0	44	0.0	-10.94	339.59	4.11	-6.83
CC(C)S(=O)(=O)N(C)C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004794589	0	44	0.0	-13.91	336.24	6.77	-7.14
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCC(C1)S2	REAL250004794590	0	39	0.0	-18.56	296.52	5.49	-13.07
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC=C1C(F)F	REAL250004794591	0	31	0.0	-13.32	275.08	3.75	-9.57
CC(C)CN1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794592	0	40	0.0	-16.57	322.66	5.47	-11.10
CC(C)S(=O)(=O)N(C)C(=O)CCCCC1=CC=CC=C1	REAL250004794593	0	43	0.0	-10.15	345.59	7.25	-2.90
CC(C)S(=O)(=O)N(C)C(=O)CC1CC(C)(C)CO1	REAL250004794594	0	41	0.0	-11.94	317.63	3.96	-7.98
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(=O)N1C	REAL250004794595	0	38	0.0	-22.23	298.58	3.24	-18.99
CC(C)S(=O)(=O)N(C)C(=O)CNC(=O)N1CCCC1	REAL250004794596	0	40	0.0	-14.40	314.10	1.25	-13.15
CCN1N=C(C2CC2)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794597	0	41	0.0	-11.95	317.81	4.38	-7.57
CC1=CN2N=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C2N=C1	REAL250004794598	0	36	0.0	-20.26	297.89	3.30	-16.96
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC2(CCC2)O1	REAL250004794599	0	42	0.0	-13.01	319.68	4.81	-8.20
C=C1CCC(C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794600	0	38	0.0	-14.88	292.74	5.29	-9.59
CC(C)S(=O)(=O)N(C)C(=O)C1CCOC2(CCC2)C1	REAL250004794601	0	42	0.0	-16.16	316.03	4.34	-11.82
CC(C)S(=O)(=O)N(C)C(=O)C1CCC=CCCC1	REAL250004794602	0	41	0.0	-13.48	297.31	5.71	-7.77
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCC2=NN1C	REAL250004794603	0	38	0.0	-13.74	297.49	3.77	-9.97
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1C1CC1	REAL250004794604	0	35	0.0	-12.62	271.31	3.03	-9.59
CC1=CN=C(F)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794605	0	33	0.0	-11.43	272.14	2.43	-9.00
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1CCCO1	REAL250004794606	0	38	0.0	-16.15	290.85	3.34	-12.81
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004794607	0	38	0.0	-10.29	300.48	4.85	-5.44
CC1=NC(C)=C(CC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794608	0	36	0.0	-13.62	299.44	3.06	-10.56
CC(C)S(=O)(=O)N(C)C(=O)COCC1=CC=CC=N1	REAL250004794609	0	37	0.0	-12.87	308.37	3.60	-9.27
CCN1C=C(Cl)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794610	0	35	0.0	-10.22	277.98	4.27	-5.95
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=NNC=C2C1C	REAL250004794611	0	41	0.0	-14.13	293.50	2.70	-11.43
COC(=O)[C@@H]1C[C@@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794612	0	34	0.0	-17.07	280.20	3.87	-13.20
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004794613	0	38	0.0	-25.38	296.88	0.88	-24.50
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004794614	0	38	0.0	-14.03	290.20	5.34	-8.69
CC(C)S(=O)(=O)N(C)C(=O)C1=NSC2=CC=CC=C21	REAL250004794615	0	33	0.0	-14.01	287.48	5.39	-8.62
CC(C)S(=O)(=O)N(C)C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004794616	0	41	0.0	-10.32	329.66	7.01	-3.31
CC(=O)C1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794617	0	35	0.0	-12.90	286.47	2.37	-10.53
CC(C)S(=O)(=O)N(C)C(=O)C1C2CCC(=O)C21	REAL250004794618	0	34	0.0	-12.61	262.00	3.11	-9.50
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004794619	0	37	0.0	-19.73	308.90	3.85	-15.88
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004794620	0	39	0.0	-13.61	297.25	5.19	-8.42
CCN1N=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C1CC1	REAL250004794621	0	41	0.0	-15.19	331.41	5.86	-9.33
COC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794622	0	35	0.0	-22.81	289.13	0.32	-22.49
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004794623	0	36	0.0	-17.28	303.26	6.30	-10.98
CC1=NNC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CC=C12	REAL250004794624	0	37	0.0	-18.91	301.18	3.81	-15.10
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=C1C#N	REAL250004794625	0	38	0.0	-15.58	318.28	6.17	-9.41
CCOC1C(C)C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794626	0	38	0.0	-11.94	302.25	3.77	-8.17
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C)C(=O)N1C	REAL250004794627	0	35	0.0	-18.86	286.55	2.99	-15.87
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=NN=N1	REAL250004794628	0	32	0.0	-15.71	272.14	2.03	-13.68
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN(C)C=N1	REAL250004794629	0	35	0.0	-18.53	297.84	5.73	-12.80
CC(C)S(=O)(=O)N(C)C(=O)CC1CC=CCC1	REAL250004794630	0	38	0.0	-9.22	292.96	5.08	-4.14
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C(F)F)SC=C1	REAL250004794631	0	31	0.0	-12.32	274.44	3.79	-8.53
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC2=CC=CN=C21	REAL250004794632	0	35	0.0	-20.43	289.77	4.52	-15.91
CC(C)C1CC(C(=O)N(C)S(=O)(=O)C(C)C)CCO1	REAL250004794633	0	44	0.0	-16.24	330.23	4.58	-11.66
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1CCOC2	REAL250004794634	0	39	0.0	-14.87	304.55	4.57	-10.30
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC1(F)F	REAL250004794635	0	37	0.0	-8.49	295.16	4.64	-3.85
COC1(C(=O)N(C)S(=O)(=O)C(C)C)CS(=O)(=O)C1	REAL250004794636	0	35	0.0	-14.08	277.62	-0.94	-15.02
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C2CC2)O1	REAL250004794637	0	42	0.0	-10.62	330.20	4.90	-5.72
CC(C)S(=O)(=O)N(C)C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004794638	0	41	0.0	-16.74	294.70	5.85	-10.89
CC1=CC=C(C#N)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794639	0	35	0.0	-11.44	291.30	4.64	-6.80
CC1=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004794640	0	33	0.0	-13.10	276.36	3.03	-10.07
COC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN=C1F	REAL250004794641	0	34	0.0	-16.95	283.97	1.45	-15.50
CC1=CC(Cl)=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794642	0	33	0.0	-12.98	292.24	5.09	-7.89
CC1=NOC(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794643	0	33	0.0	-15.98	277.22	3.00	-12.98
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004794644	0	38	0.0	-12.67	308.67	2.06	-10.61
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004794645	0	38	0.0	-17.63	315.40	4.76	-12.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CN2C=N1	REAL250004794646	0	34	0.0	-17.54	283.61	7.13	-10.41
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004794647	0	34	0.0	-17.25	286.36	4.88	-12.37
C=CC1(CC(=O)N(C)S(=O)(=O)C(C)C)CCCCC1	REAL250004794648	0	44	0.0	-8.71	311.83	5.42	-3.29
CC(C)S(=O)(=O)N(C)C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004794649	0	34	0.0	-12.46	287.43	4.46	-8.00
CC1=C2C=C(C(=O)N(C)S(=O)(=O)C(C)C)OC2=CC=C1	REAL250004794650	0	37	0.0	-13.89	306.49	6.17	-7.72
CC(C)N1C=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794651	0	40	0.0	-16.12	317.88	3.81	-12.31
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2CCC2)N=C1	REAL250004794652	0	38	0.0	-15.49	305.21	4.53	-10.96
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CC=C2O1	REAL250004794653	0	33	0.0	-16.72	282.85	3.80	-12.92
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1C1CCC1	REAL250004794654	0	38	0.0	-12.35	283.45	3.45	-8.90
CC1=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)SC=N1	REAL250004794655	0	34	0.0	-15.79	298.67	4.07	-11.72
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1OCC2	REAL250004794656	0	36	0.0	-18.58	289.16	4.57	-14.01
CC1=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004794657	0	36	0.0	-11.61	294.04	3.55	-8.06
CC(C)N1CCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794658	1	42	0.0	-15.93	313.97	3.19	-12.74
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN=CC(F)=C1	REAL250004794659	0	34	0.0	-17.07	294.63	4.57	-12.50
CC[C@@H]1OCC[C@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794660	0	38	0.0	-14.82	298.25	3.37	-11.45
CC1=CC=CC=C1C(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794661	0	40	0.0	-16.76	315.28	6.64	-10.12
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NC=N1	REAL250004794662	0	33	0.0	-14.00	281.22	2.30	-11.70
COC1=NC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794663	0	33	0.0	-14.15	281.06	0.97	-13.18
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CSCC(=O)N1	REAL250004794664	0	33	0.0	-18.48	277.77	1.03	-17.45
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)C(F)F	REAL250004794665	0	36	0.0	-10.91	283.56	3.86	-7.05
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1CCC(=O)N1C	REAL250004794666	0	35	0.0	-22.77	278.97	2.40	-20.37
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C(F)F)=NC=N1	REAL250004794667	0	32	0.0	-14.46	281.35	4.58	-9.88
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004794668	0	31	0.0	-11.98	279.80	4.33	-7.65
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCC1F	REAL250004794669	0	37	0.0	-16.52	282.17	4.82	-11.70
CC1=CN=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004794670	0	36	0.0	-11.22	293.28	3.68	-7.54
CC(C)S(=O)(=O)N(C)C(=O)CCNC(=O)C=CCl	REAL250004794671	0	35	0.0	-15.56	308.32	1.33	-14.23
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=COC2=CC=N1	REAL250004794672	0	33	0.0	-17.05	279.12	4.30	-12.75
CC1=CN=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004794673	0	36	0.0	-14.43	290.27	5.08	-9.35
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004794675	0	30	0.0	-13.25	272.71	3.22	-10.03
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2CCCCC2=N1	REAL250004794676	0	38	0.0	-16.30	301.57	5.76	-10.54
CC1=NC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CNC2=N1	REAL250004794677	0	36	0.0	-20.16	297.98	3.11	-17.05
CC1=NC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN=C2N1	REAL250004794677	1	36	0.0	-21.87	295.93	2.52	-19.35
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C2CC2)=NN1C	REAL250004794678	0	38	0.0	-12.71	292.50	3.34	-9.37
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCOCC1	REAL250004794679	0	41	0.0	-9.99	297.96	2.90	-7.09
C=CCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794680	0	35	0.0	-15.95	287.55	3.09	-12.86
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004794681	0	41	0.0	-14.47	320.03	6.99	-7.48
CC(C)S(=O)(=O)N(C)C(=O)CC1=CN(C)N=N1	REAL250004794682	0	33	0.0	-22.97	276.15	1.38	-21.59
CC1=NOC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794683	0	36	0.0	-11.24	299.56	3.85	-7.39
CC(C)S(=O)(=O)N(C)C(=O)CC1C(C)(C)C1(C)C	REAL250004794684	0	43	0.0	-8.66	325.16	5.45	-3.21
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004794685	0	44	0.0	-8.90	324.79	5.76	-3.14
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004794686	0	46	0.0	-14.39	336.37	6.60	-7.79
CC(C)CC(C(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004794687	0	45	0.0	-8.53	321.27	5.55	-2.98
CC(C)S(=O)(=O)N(C)C(=O)C1C2CCC(C2)C1(C)C	REAL250004794688	0	44	0.0	-8.62	294.46	4.97	-3.65
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004794689	0	38	0.0	-20.75	314.77	1.67	-19.08
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)N1C=NN=N1	REAL250004794690	0	32	0.0	-22.74	264.31	2.16	-20.58
CNC(=O)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794691	0	34	0.0	-13.69	278.16	0.17	-13.52
C=C(F)C1(CC(=O)N(C)S(=O)(=O)C(C)C)CCC1	REAL250004794692	0	38	0.0	-7.72	299.35	4.90	-2.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C#N)C=C1F	REAL250004794693	0	32	0.0	-10.64	279.63	4.39	-6.25
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004794694	0	34	0.0	-19.33	281.08	-0.83	-20.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004794695	0	34	0.0	-24.38	288.78	0.79	-23.59
CC(C)S(=O)(=O)N(C)C(=O)COC1(C)CCCC1	REAL250004794696	0	41	0.0	-10.73	314.73	4.72	-6.01
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004794697	0	36	0.0	-15.69	299.35	6.26	-9.43
CC(C)S(=O)(=O)N(C)C(=O)CCC1CC(F)(F)C1	REAL250004794698	0	37	0.0	-11.64	301.96	4.80	-6.84
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C1F	REAL250004794699	0	33	0.0	-13.70	280.65	4.59	-9.11
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004794700	0	36	0.0	-10.79	276.85	2.30	-8.49
CC(C)S(=O)(=O)N(C)C(=O)CCC1CC1(C)C	REAL250004794701	0	40	0.0	-8.88	314.32	5.38	-3.50
CC(C)S(=O)(=O)N(C)C(=O)COC1=CC=C(F)C=N1	REAL250004794702	0	34	0.0	-11.36	293.98	2.31	-9.05
CC(C)S(=O)(=O)N(C)C(=O)CC1COCC(C)(C)O1	REAL250004794703	0	42	0.0	-12.37	323.56	3.25	-9.12
CC(C)S(=O)(=O)N(C)C(=O)C1CCOC(C)(C)C1	REAL250004794704	0	41	0.0	-15.32	304.34	3.59	-11.73
CC(C)S(=O)(=O)N(C)C(=O)CCCCC(F)(F)F	REAL250004794705	0	36	0.0	-11.12	301.12	4.57	-6.55
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004794706	0	35	0.0	-11.61	284.07	2.24	-9.37
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004794707	0	42	0.0	-11.26	320.41	5.75	-5.51
COC1CCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794708	0	38	0.0	-11.16	283.98	3.92	-7.24
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCCC21	REAL250004794709	0	38	0.0	-8.60	277.38	4.61	-3.99
COC(=O)[C@H]1C[C@@H](C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794710	0	37	0.0	-13.99	301.41	3.85	-10.14
CCC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004794711	0	33	0.0	-14.09	287.34	4.20	-9.89
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2CC2CC1	REAL250004794712	0	41	0.0	-14.35	293.91	5.80	-8.55
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC=CCC1	REAL250004794713	0	41	0.0	-9.65	304.92	5.47	-4.18
CC(C)S(=O)(=O)N(C)C(=O)C1=CCCOCC1	REAL250004794714	0	36	0.0	-14.54	272.40	2.88	-11.66
CC(C)S(=O)(=O)N(C)C(=O)C1=CCCC(C)(C)C1	REAL250004794715	0	41	0.0	-13.72	306.44	5.89	-7.83
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CN=C1	REAL250004794716	0	34	0.0	-16.96	288.20	4.51	-12.45
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2CC2)O1	REAL250004794717	0	35	0.0	-12.67	291.31	5.42	-7.25
COC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004794718	0	41	0.0	-12.31	327.15	4.65	-7.66
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004794719	0	34	0.0	-15.11	294.36	3.87	-11.24
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2SCCN12	REAL250004794720	0	33	0.0	-16.43	268.53	1.14	-15.29
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004794721	0	39	0.0	-14.79	299.07	6.36	-8.43
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CC2CC1C	REAL250004794722	0	41	0.0	-14.09	310.16	6.29	-7.80
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C)C=CC1=O	REAL250004794723	0	34	0.0	-27.79	289.90	4.20	-23.59
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2SC=NC2=C1	REAL250004794724	0	33	0.0	-17.49	284.68	3.88	-13.61
CC(C)S(=O)(=O)N(C)C(=O)CC1=NOC(C2CC2)=C1	REAL250004794725	0	37	0.0	-15.67	303.43	4.43	-11.24
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CC=C1	REAL250004794726	0	35	0.0	-15.21	293.89	6.28	-8.93
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CC(F)=C1	REAL250004794727	0	35	0.0	-17.14	300.30	6.35	-10.79
COC1=CC(C#N)=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794728	0	36	0.0	-18.46	302.32	4.85	-13.61
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCCCC1	REAL250004794729	0	44	0.0	-11.22	327.74	5.26	-5.96
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004794730	0	41	0.0	-8.42	292.33	5.18	-3.24
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004794731	0	41	0.0	-13.69	320.04	7.02	-6.67
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004794732	0	39	0.0	-14.75	314.00	5.49	-9.26
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC2=NC=NC=C21	REAL250004794733	0	34	0.0	-12.98	288.93	2.57	-10.41
CC1=NOC=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794734	0	33	0.0	-13.57	277.37	2.85	-10.72
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2CCOCC2=C1	REAL250004794735	0	37	0.0	-14.06	291.67	2.72	-11.34
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC2CC2C1	REAL250004794736	0	41	0.0	-8.76	303.27	5.53	-3.23
CC1=NSC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794737	0	30	0.0	-13.62	264.51	2.93	-10.69
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CC=CN2C=N1	REAL250004794738	0	34	0.0	-19.43	284.02	6.94	-12.49
CC1=CC=CN2N=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C12	REAL250004794739	0	37	0.0	-17.15	308.99	5.73	-11.42
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004794740	0	36	0.0	-17.19	292.64	2.14	-15.05
CCOCCOCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794741	0	41	0.0	-11.07	331.14	2.18	-8.89
CC(C)S(=O)(=O)N(C)C(=O)COC1(C)CCOCC1	REAL250004794742	0	42	0.0	-11.83	315.04	2.72	-9.11
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004794743	0	39	0.0	-9.83	308.89	3.58	-6.25
CC1=CSC(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794744	0	34	0.0	-10.41	290.93	4.56	-5.85
CC(C)S(=O)(=O)N(C)C(=O)CC1CC(F)C1	REAL250004794745	0	34	0.0	-10.71	270.30	3.80	-6.91
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC2(F)F)C1	REAL250004794746	0	35	0.0	-12.07	284.38	4.47	-7.60
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=NC=CS1	REAL250004794747	0	31	0.0	-13.85	281.50	3.62	-10.23
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004794748	0	38	0.0	-13.22	302.06	3.98	-9.24
COC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CS1	REAL250004794749	0	32	0.0	-18.16	277.95	3.67	-14.49
CC(C)S(=O)(=O)N(C)C(=O)C1C(F)(F)C12CCC2	REAL250004794750	0	35	0.0	-12.34	288.05	4.75	-7.59
COCC1(CC(=O)N(C)S(=O)(=O)C(C)C)CCCC1	REAL250004794751	0	44	0.0	-8.36	330.11	4.05	-4.31
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004794752	0	34	0.0	-22.35	294.26	2.08	-20.27
CC(C)S(=O)(=O)N(C)C(=O)CCC(=O)N(C)C	REAL250004794753	0	37	0.0	-13.65	296.81	2.04	-11.61
CC(C)S(=O)(=O)N(C)C(=O)CCC[N+](=O)[O-]	REAL250004794754	0	32	0.0	-15.31	269.09	3.04	-12.27
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)CC1CCCCC1	REAL250004794755	0	46	0.0	-14.79	339.33	7.01	-7.78
CC1=CC(COCC(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004794756	0	37	0.0	-13.40	311.81	3.47	-9.93
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=N1	REAL250004794757	0	40	0.0	-19.00	321.67	4.68	-14.32
CCCN1N=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794758	0	40	0.0	-15.24	316.73	4.30	-10.94
CC(C)S(=O)(=O)N(C)C(=O)COCC(F)(F)F	REAL250004794759	0	31	0.0	-14.60	273.11	2.65	-11.95
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004794760	0	45	0.0	-8.64	343.81	6.92	-1.72
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004794761	0	40	0.0	-13.26	309.75	4.89	-8.37
CC(C)S(=O)(=O)N(C)C(=O)CN1C=C(C#N)C=N1	REAL250004794762	0	32	0.0	-19.56	281.62	2.64	-16.92
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CON=C1	REAL250004794763	0	33	0.0	-13.30	277.53	3.08	-10.22
CC1=CC(C2CC2)=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794764	0	40	0.0	-11.43	317.11	4.48	-6.95
CC(C)S(=O)(=O)N(C)C(=O)C1C2CCOCC21	REAL250004794765	0	36	0.0	-13.91	287.75	3.67	-10.24
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004794766	0	37	0.0	-16.40	303.20	5.10	-11.30
CC1=CC=C(C(C)CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794767	0	43	0.0	-9.22	331.90	6.57	-2.65
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C(C)O1	REAL250004794768	0	37	0.0	-12.65	297.90	4.14	-8.51
CCC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)O1	REAL250004794769	0	37	0.0	-14.29	302.23	5.14	-9.15
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004794770	0	36	0.0	-18.03	291.99	1.97	-16.06
CC(C)S(=O)(=O)N(C)C(=O)C1(F)CCOC1C	REAL250004794771	0	35	0.0	-12.62	271.29	2.69	-9.93
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004794772	0	38	0.0	-19.10	316.68	4.85	-14.25
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCCOC1	REAL250004794773	0	42	0.0	-19.09	324.10	3.16	-15.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004794774	0	38	0.0	-15.32	307.19	5.78	-9.54
CC(C)S(=O)(=O)N(C)C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004794775	0	34	0.0	-11.50	286.14	4.34	-7.16
CCC(C)(C)CCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794776	0	45	0.0	-8.68	332.44	5.62	-3.06
CC1=CC=C([C@@H]2C[C@H]2C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794777	0	41	0.0	-14.98	333.25	7.78	-7.20
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)O1	REAL250004794778	0	40	0.0	-14.04	323.73	5.92	-8.12
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004794779	0	37	0.0	-14.06	302.98	3.84	-10.22
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC=N1	REAL250004794780	0	33	0.0	-15.30	275.17	1.18	-14.12
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004794781	0	42	0.0	-13.36	325.05	4.93	-8.43
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004794782	0	35	0.0	-17.11	289.85	2.91	-14.20
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N=CS1	REAL250004794783	0	30	0.0	-14.71	259.57	3.37	-11.34
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC2=NC=CN12	REAL250004794784	0	31	0.0	-12.54	268.97	3.39	-9.15
CSC(C(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004794785	0	37	0.0	-15.53	299.33	4.83	-10.70
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004794786	0	33	0.0	-13.80	283.49	-1.16	-14.96
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C2CCC2)=NN1C	REAL250004794787	0	41	0.0	-12.18	311.52	3.99	-8.19
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=N1	REAL250004794788	0	36	0.0	-14.76	291.64	3.95	-10.81
CC(C)S(=O)(=O)N(C)C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004794789	0	38	0.0	-11.95	314.21	6.99	-4.96
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=C(F)C=C1	REAL250004794790	0	37	0.0	-17.34	299.85	5.85	-11.49
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=NC=NN21	REAL250004794791	0	37	0.0	-14.50	293.76	5.43	-9.07
CCC1=CNC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794792	0	35	0.0	-12.77	278.66	3.12	-9.65
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=C(F)N=C1	REAL250004794793	0	34	0.0	-17.78	295.17	4.46	-13.32
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=NN2C=C1	REAL250004794794	0	33	0.0	-17.25	275.58	4.20	-13.05
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004794795	0	39	0.0	-18.12	290.30	3.64	-14.48
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004794796	0	35	0.0	-13.93	292.50	4.42	-9.51
CC1=CC=C(Cl)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794797	0	34	0.0	-17.35	293.41	5.87	-11.48
CCC(CCOC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794798	0	40	0.0	-10.16	308.43	2.85	-7.31
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=NN1C	REAL250004794799	0	34	0.0	-13.83	281.49	2.42	-11.41
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1CCF	REAL250004794800	0	34	0.0	-13.09	269.06	2.61	-10.48
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N=CS1	REAL250004794801	0	33	0.0	-14.58	279.20	4.08	-10.50
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2SC=CN12	REAL250004794802	0	31	0.0	-17.90	274.87	3.12	-14.78
CC1=NC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794803	0	36	0.0	-11.62	303.84	3.38	-8.24
CCCN1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794804	0	37	0.0	-16.52	302.87	4.69	-11.83
CCC(C)N1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794805	0	40	0.0	-11.51	308.70	3.67	-7.84
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)CC(F)(F)F	REAL250004794806	0	33	0.0	-13.75	274.22	4.08	-9.67
CCN1C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794807	0	35	0.0	-12.96	265.30	4.23	-8.73
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004794808	0	35	0.0	-15.62	281.25	5.10	-10.52
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=C(CCCC2)O1	REAL250004794809	0	38	0.0	-13.23	303.61	5.88	-7.35
CC(C)S(=O)(=O)N(C)C(=O)CN1CCNC(=O)C1	REAL250004794810	0	37	0.0	-15.50	282.13	-2.46	-17.96
CC(C)S(=O)(=O)N(C)C(=O)C1NC(=O)CC1C	REAL250004794811	0	35	0.0	-21.79	279.70	0.97	-20.82
CCC1CC(C(=O)N(C)S(=O)(=O)C(C)C)CCC1=O	REAL250004794812	0	42	0.0	-21.12	322.56	5.43	-15.69
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=COC2=CC=C1F	REAL250004794813	0	34	0.0	-15.53	288.07	4.13	-11.40
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CCOC2	REAL250004794814	0	39	0.0	-17.19	304.29	3.69	-13.50
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCCC2=N1	REAL250004794815	0	37	0.0	-14.44	299.41	5.84	-8.60
CC(C)S(=O)(=O)N(C)C(=O)C1=COC2=C1CCCC2	REAL250004794816	0	38	0.0	-13.60	299.04	4.61	-8.99
CCC1(CC)CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794817	0	43	0.0	-8.40	312.22	5.21	-3.19
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004794818	0	41	0.0	-16.41	307.65	6.23	-10.18
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004794819	0	37	0.0	-17.80	304.36	5.09	-12.71
COC1=CC=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794820	0	34	0.0	-14.43	277.28	1.26	-13.17
CC(=O)OCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794821	0	36	0.0	-13.71	297.01	3.60	-10.11
CC(=O)NC(CC(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794822	0	43	0.0	-15.47	320.48	3.08	-12.39
CC1=C(C)OC(CCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794823	0	39	0.0	-13.44	321.17	1.82	-11.62
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1CNC2=O	REAL250004794824	0	36	0.0	-16.81	295.31	1.23	-15.58
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2COC2)N=N1	REAL250004794825	0	35	0.0	-16.48	294.37	0.88	-15.60
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(CCF)C=C1	REAL250004794826	0	34	0.0	-15.75	286.93	4.02	-11.73
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=C(F)N=C1	REAL250004794827	0	36	0.0	-14.64	301.69	3.73	-10.91
CCCC(CC)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794828	0	42	0.0	-8.56	310.13	5.01	-3.55
CC(C)S(=O)(=O)N(C)C(=O)C1=COC2=C1CSC2	REAL250004794829	0	33	0.0	-17.01	286.46	4.54	-12.47
CC1=CC=C2OC=C(C(=O)N(C)S(=O)(=O)C(C)C)C2=C1	REAL250004794830	0	37	0.0	-19.76	305.10	5.78	-13.98
CC1=CC=C2C(C(=O)N(C)S(=O)(=O)C(C)C)=COC2=C1	REAL250004794831	0	37	0.0	-10.95	298.10	4.85	-6.10
CC(C)S(=O)(=O)N(C)C(=O)C1C(F)(F)C12CC2	REAL250004794832	0	32	0.0	-16.32	276.21	4.92	-11.40
CC(C)S(=O)(=O)N(C)C(=O)C(F)C1=CC=C(F)C=C1	REAL250004794833	0	34	0.0	-17.00	293.47	5.78	-11.22
C=CCOC(=O)NCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794834	0	36	0.0	-11.72	299.99	0.16	-11.56
COCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC=C1	REAL250004794835	0	35	0.0	-14.96	293.29	2.98	-11.98
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CCCF)N=N1	REAL250004794836	0	36	0.0	-18.19	304.98	3.39	-14.80
CC(C)S(=O)(=O)N(C)C(=O)C1CC2C=CCC(C2)C1	REAL250004794837	0	42	0.0	-14.40	285.43	6.29	-8.11
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794838	0	34	0.0	-14.98	281.06	2.09	-12.89
CC(C)S(=O)(=O)N(C)C(=O)C[C@H]1COC(=O)N1	REAL250004794839	0	33	0.0	-14.76	273.90	-0.80	-15.56
CC1=CNC(CCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794840	0	37	0.0	-12.15	303.91	2.96	-9.19
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CC(F)(F)C1	REAL250004794841	0	38	0.0	-19.62	304.88	4.01	-15.61
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCOC1	REAL250004794842	0	39	0.0	-11.29	308.68	2.54	-8.75
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004794843	0	46	0.0	-14.69	336.17	6.37	-8.32
CC1=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004794844	0	40	0.0	-13.09	320.29	3.63	-9.46
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C(F)=C1	REAL250004794845	0	31	0.0	-13.19	270.49	3.16	-10.03
CC(C)S(=O)(=O)N(C)C(=O)C1C(C)(C)C1(F)F	REAL250004794846	0	34	0.0	-16.11	280.03	4.63	-11.48
CC(C)S(=O)(=O)N(C)C(=O)C(F)CC1CC1	REAL250004794847	0	34	0.0	-17.22	282.69	5.17	-12.05
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004794848	0	36	0.0	-17.19	295.59	1.51	-15.68
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C(Cl)C=N1	REAL250004794849	0	29	0.0	-14.90	265.22	3.70	-11.20
CC(C)S(=O)(=O)N(C)C(=O)C1COC(=O)N1	REAL250004794850	0	30	0.0	-15.03	243.58	-1.87	-16.90
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1COC(=O)N1	REAL250004794851	0	30	0.0	-15.67	246.98	-1.41	-17.08
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(C#N)C=C1F	REAL250004794852	0	35	0.0	-11.61	307.48	5.29	-6.32
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)C1CC1	REAL250004794853	0	40	0.0	-8.35	305.27	5.26	-3.09
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCOCC2=C1	REAL250004794854	0	39	0.0	-13.11	303.83	3.82	-9.29
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC(=O)N2)C1	REAL250004794855	0	36	0.0	-16.71	281.58	-0.15	-16.86
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=NN=NN2C1	REAL250004794856	0	36	0.0	-21.79	291.88	2.68	-19.11
COCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794857	0	35	0.0	-14.88	274.63	0.22	-14.66
CC(C)S(=O)(=O)N(C)C(=O)CN1N=NN=C1C1CC1	REAL250004794858	0	36	0.0	-20.61	303.01	2.70	-17.91
CCN1C=C(Cl)C(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794859	0	34	0.0	-17.56	296.44	4.43	-13.13
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=NC=N1	REAL250004794860	0	33	0.0	-16.06	285.69	4.57	-11.49
CCC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCOCC1	REAL250004794861	0	44	0.0	-8.92	322.35	3.73	-5.19
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004794862	0	33	0.0	-13.54	271.43	-0.16	-13.70
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCC(=O)NC1	REAL250004794863	0	41	0.0	-14.72	315.19	1.63	-13.09
CC(C)S(=O)(=O)N(C)C(=O)C(F)CC1CCCC1	REAL250004794864	0	40	0.0	-16.30	312.97	6.12	-10.18
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CCCO2	REAL250004794865	0	39	0.0	-19.13	304.98	3.90	-15.23
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004794866	0	36	0.0	-21.11	300.41	2.24	-18.87
COC1C[C@@H]2CC(C(=O)N(C)S(=O)(=O)C(C)C)C[C@H]12	REAL250004794867	0	42	0.0	-17.30	319.58	4.39	-12.91
CC1=CC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CC=C2O1	REAL250004794868	0	37	0.0	-17.76	301.88	5.62	-12.14
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004794869	0	38	0.0	-10.25	303.08	5.93	-4.32
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2(CCC2)CC1	REAL250004794870	0	44	0.0	-14.22	323.31	6.52	-7.70
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CSC2=CC=C1	REAL250004794871	0	34	0.0	-15.69	287.36	5.76	-9.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C=CSC2=C1	REAL250004794872	0	34	0.0	-15.59	290.43	5.88	-9.71
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=N1	REAL250004794873	0	37	0.0	-12.18	298.89	1.09	-11.09
COCCC(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794874	0	43	0.0	-9.78	319.44	3.29	-6.49
CCSC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794875	0	34	0.0	-17.04	281.13	4.32	-12.72
CC(C)S(=O)(=O)N(C)C(=O)CC1COCCO1	REAL250004794876	0	36	0.0	-13.67	283.95	1.83	-11.84
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)C(C)(F)F	REAL250004794877	0	39	0.0	-9.54	297.16	4.35	-5.19
CCC1(C)CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794878	0	40	0.0	-8.57	297.62	4.69	-3.88
CC(C)S(=O)(=O)N(C)C(=O)CCC=CBr	REAL250004794879	0	31	0.0	-9.56	275.91	3.94	-5.62
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C(F)F	REAL250004794880	0	33	0.0	-12.70	268.54	3.45	-9.25
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)C=N1	REAL250004794881	0	36	0.0	-11.98	288.35	3.48	-8.50
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=CC=NN21	REAL250004794882	0	38	0.0	-13.12	298.91	4.72	-8.40
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2CCCC2=C1	REAL250004794883	0	37	0.0	-14.13	296.89	4.63	-9.50
CC1=NC(C2CC2)=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794884	0	39	0.0	-12.46	315.12	3.80	-8.66
CC(C)S(=O)(=O)N(C)C(=O)CC1OCCC1(C)C	REAL250004794885	0	41	0.0	-10.07	304.78	3.29	-6.78
CC1=NN=C(CCC(=O)N(C)S(=O)(=O)C(C)C)N1C	REAL250004794886	0	39	0.0	-20.84	318.00	4.52	-16.32
CCC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=N1	REAL250004794887	0	38	0.0	-12.09	306.08	2.72	-9.37
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004794888	0	42	0.0	-9.07	307.59	3.61	-5.46
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004794889	0	38	0.0	-16.88	295.48	5.61	-11.27
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NC(C)=N1	REAL250004794890	0	35	0.0	-13.55	292.44	4.36	-9.19
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NS1	REAL250004794891	0	30	0.0	-11.64	256.94	2.27	-9.37
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN=CC=N1	REAL250004794892	0	33	0.0	-16.66	285.56	2.91	-13.75
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2CCCC2)N=C1	REAL250004794893	0	41	0.0	-15.40	317.05	4.41	-10.99
CCCC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004794894	0	36	0.0	-13.36	308.39	4.86	-8.50
CC1=NN(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1Cl	REAL250004794895	0	34	0.0	-10.71	286.28	3.09	-7.62
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(F)C(F)=C1	REAL250004794896	0	30	0.0	-13.82	266.46	2.98	-10.84
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004794897	0	38	0.0	-12.07	299.82	5.98	-6.09
COC1=CC=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1F	REAL250004794898	0	34	0.0	-20.25	287.36	3.32	-16.93
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(CC#N)C=C1	REAL250004794899	0	32	0.0	-24.80	279.76	3.61	-21.19
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCOC2=C1	REAL250004794900	0	36	0.0	-16.83	289.24	4.34	-12.49
CC(C)S(=O)(=O)N(C)C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004794901	0	39	0.0	-10.36	298.28	3.08	-7.28
CC(C)S(=O)(=O)N(C)C(=O)CN1N=NC(C2CC2)=N1	REAL250004794902	0	36	0.0	-14.60	304.98	2.36	-12.24
CCN1C=NC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794903	0	33	0.0	-19.69	279.76	4.99	-14.70
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1CC#N	REAL250004794904	0	32	0.0	-15.40	261.87	2.22	-13.18
CC(C)CC(F)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794905	0	36	0.0	-16.37	287.19	4.76	-11.61
C=C(Cl)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794906	0	31	0.0	-8.76	269.82	3.71	-5.05
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1CCC1	REAL250004794907	0	40	0.0	-14.68	300.93	5.56	-9.12
CC(C)S(=O)(=O)N(C)C(=O)CCCC1CCC1	REAL250004794908	0	40	0.0	-8.89	312.42	5.53	-3.36
CC(C)S(=O)(=O)N(C)C(=O)C(C)CN1C=CN=C1	REAL250004794910	0	37	0.0	-17.14	298.62	5.36	-11.78
CC(C)S(=O)(=O)N(C)C(=O)C=CCOC1=CC=CC=C1	REAL250004794911	0	39	0.0	-18.08	326.54	5.97	-12.11
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2OC=CC2=C1	REAL250004794912	0	33	0.0	-17.89	271.13	1.37	-16.52
C=CCC(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794913	0	40	0.0	-9.27	302.57	4.90	-4.37
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)OC	REAL250004794914	0	37	0.0	-9.03	288.16	2.89	-6.14
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004794915	0	44	0.0	-10.24	330.51	3.96	-6.28
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)C1CCC1	REAL250004794916	0	43	0.0	-8.85	316.04	5.52	-3.33
CC1=NC=CC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794917	0	37	0.0	-17.55	306.60	5.02	-12.53
CC1=CN=CC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794918	0	37	0.0	-17.52	306.19	5.05	-12.47
CC(=CC1=CC=CS1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794919	0	35	0.0	-15.59	289.23	5.27	-10.32
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCC(C2)C1	REAL250004794920	0	41	0.0	-17.21	273.28	5.24	-11.97
CC(C)S(=O)(=O)N(C)C(=O)C1CC(=O)C1(C)C	REAL250004794921	0	36	0.0	-9.88	283.90	3.41	-6.47
CCCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC=N1	REAL250004794922	0	36	0.0	-14.13	298.52	1.91	-12.22
CC1=CC=C(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794923	0	36	0.0	-11.44	295.38	3.68	-7.76
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004794924	0	37	0.0	-16.73	297.21	2.50	-14.23
CCCC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794925	0	43	0.0	-10.73	340.16	6.86	-3.87
C=CC1(CC(=O)N(C)S(=O)(=O)C(C)C)CCOCC1	REAL250004794926	0	42	0.0	-9.29	308.73	3.28	-6.01
CC(=CC1=CC=C(F)C=C1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794927	0	38	0.0	-16.66	307.99	6.52	-10.14
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CNC2=CN=C1	REAL250004794928	0	34	0.0	-16.09	279.08	1.93	-14.16
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC(C#N)C1	REAL250004794929	0	41	0.0	-18.35	312.49	4.90	-13.45
CC(C)S(=O)(=O)N(C)C(=O)CC1CCN2C=NC=C2C1	REAL250004794930	0	41	0.0	-16.07	319.60	5.81	-10.26
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NC=C(F)C=N1	REAL250004794931	0	35	0.0	-11.34	296.84	2.84	-8.50
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC2=C1CCCC2	REAL250004794932	0	40	0.0	-13.48	306.08	4.96	-8.52
CC1=CC=CN2N=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C12	REAL250004794933	0	37	0.0	-16.47	297.83	3.83	-12.64
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=CN=NN21	REAL250004794934	0	33	0.0	-15.46	274.27	2.67	-12.79
CC1=C2N=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN2N=C1	REAL250004794935	0	36	0.0	-14.13	299.81	5.18	-8.95
CC(C)S(=O)(=O)N(C)C(=O)C1=C2SN=CC2=CC=C1	REAL250004794936	0	33	0.0	-21.46	284.55	4.65	-16.81
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(F)F)C=N1	REAL250004794937	0	33	0.0	-16.37	288.10	4.92	-11.45
CC1=CC=CN=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794938	0	37	0.0	-15.49	308.34	5.29	-10.20
CCC1=CSC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794939	0	34	0.0	-10.54	283.75	4.17	-6.37
CC(C)C1CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794940	0	40	0.0	-8.69	301.47	4.77	-3.92
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NNC1=O	REAL250004794941	0	33	0.0	-14.65	276.28	1.46	-13.19
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CC=CN2N=N1	REAL250004794942	0	33	0.0	-18.83	277.92	3.63	-15.20
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C)C(C)C1	REAL250004794943	0	46	0.0	-8.62	339.31	6.23	-2.39
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC2=NC=CC=C21	REAL250004794944	0	35	0.0	-13.58	293.88	2.78	-10.80
CC(C)S(=O)(=O)N(C)C(=O)CC1=CN=CN=C1	REAL250004794945	0	32	0.0	-13.20	270.88	2.89	-10.31
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CC=C1	REAL250004794946	0	35	0.0	-15.21	293.89	6.28	-8.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC2=CN=CN21	REAL250004794947	0	31	0.0	-10.85	268.91	3.45	-7.40
CC1=NC(C#N)=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794948	0	34	0.0	-15.00	289.13	2.80	-12.20
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004794949	0	39	0.0	-11.28	312.54	2.18	-9.10
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2C1	REAL250004794950	0	36	0.0	-15.93	294.46	6.60	-9.33
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C)(F)C1	REAL250004794951	0	34	0.0	-18.60	275.32	4.53	-14.07
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CN(C)C1=O	REAL250004794952	0	33	0.0	-24.31	276.45	2.26	-22.05
C=CCCC(CC(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794953	0	46	0.0	-9.67	325.15	6.26	-3.41
C=CCC(CC(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794954	0	43	0.0	-9.11	305.04	5.52	-3.59
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2N=CC=CN12	REAL250004794955	0	33	0.0	-19.36	259.92	2.79	-16.57
C#CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794956	0	33	0.0	-16.58	280.76	5.67	-10.91
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004794957	0	37	0.0	-16.52	300.64	5.91	-10.61
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004794958	0	41	0.0	-10.33	321.91	6.76	-3.57
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC2F)C1	REAL250004794959	0	35	0.0	-16.35	287.91	5.31	-11.04
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CC(F)CC2=C1	REAL250004794960	0	35	0.0	-18.80	292.57	4.06	-14.74
CC1=CC=CC([C@@H](C)C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794961	0	40	0.0	-15.53	315.66	6.51	-9.02
COC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794962	0	37	0.0	-12.60	303.45	1.39	-11.21
CC(C)S(=O)(=O)N(C)C(=O)C[C@@H]1CC=CCC1	REAL250004794963	0	38	0.0	-9.82	291.32	4.96	-4.86
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN1C1CCC1	REAL250004794964	0	41	0.0	-12.87	323.81	4.20	-8.67
COCCOCC=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794965	0	39	0.0	-18.68	326.68	2.66	-16.02
CC1=CCC(C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794966	0	38	0.0	-13.55	291.45	5.36	-8.19
CC[C@H](CC(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004794967	0	42	0.0	-8.40	307.82	4.85	-3.55
CC1=C(CC(=O)N(C)S(=O)(=O)C(C)C)SC=C1	REAL250004794968	0	34	0.0	-11.22	290.63	4.57	-6.65
CCC(C(=O)N(C)S(=O)(=O)C(C)C)N1C=NC=N1	REAL250004794969	0	36	0.0	-18.91	291.76	5.24	-13.67
CC1=NN(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1C	REAL250004794970	0	40	0.0	-13.36	321.89	3.80	-9.56
CC(=O)C1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004794971	0	32	0.0	-18.45	288.80	3.31	-15.14
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCCO1	REAL250004794972	0	36	0.0	-17.43	293.56	3.64	-13.79
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2N=CC=C2C=C1	REAL250004794973	0	34	0.0	-11.91	284.10	3.56	-8.35
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=NN=CN21	REAL250004794974	0	37	0.0	-15.14	293.27	4.84	-10.30
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC(C)(C)O1	REAL250004794975	0	44	0.0	-9.32	330.21	4.71	-4.61
CCN1C(=O)CCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794976	0	38	0.0	-25.03	307.27	4.04	-20.99
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC2=C1CCC2	REAL250004794977	0	37	0.0	-15.07	291.05	4.49	-10.58
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CN=C1	REAL250004794978	0	37	0.0	-20.31	305.88	3.40	-16.91
CC1=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=N1	REAL250004794979	0	42	0.0	-12.22	340.71	5.14	-7.08
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CC(=O)N1	REAL250004794980	0	37	0.0	-19.64	305.07	2.36	-17.28
CC1=NN(C2CCC2)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794981	0	41	0.0	-18.08	321.66	4.95	-13.13
CCC1=C(C)SC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794982	0	37	0.0	-10.78	302.70	4.88	-5.90
CC(C)S(=O)(=O)N(C)C(=O)C1CCOC(=O)CC1	REAL250004794983	0	37	0.0	-24.89	289.72	4.23	-20.66
CC(C)S(=O)(=O)N(C)C(=O)CCCCCF	REAL250004794984	0	36	0.0	-11.66	289.57	4.32	-7.34
CCN1N=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794985	0	36	0.0	-14.21	297.81	2.96	-11.25
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CN(C)C1=O	REAL250004794986	0	37	0.0	-18.54	298.63	3.98	-14.56
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC(F)(F)C1	REAL250004794987	0	40	0.0	-11.91	312.40	5.26	-6.65
CC1=NN=NN1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794988	0	32	0.0	-21.06	271.18	1.20	-19.86
CC(C)S(=O)(=O)N(C)C(=O)CC1CC(C(F)F)C1	REAL250004794989	0	37	0.0	-12.71	300.69	4.75	-7.96
CC1=CC(Cl)=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794990	0	31	0.0	-15.96	282.59	4.85	-11.11
CC(C)S(=O)(=O)N(C)C(=O)CC1=CN=NN1C	REAL250004794991	0	33	0.0	-18.93	273.44	1.09	-17.84
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004794992	0	36	0.0	-32.37	296.92	3.05	-29.32
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004794993	0	41	0.0	-13.99	327.88	7.50	-6.49
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C(F)C=N1	REAL250004794994	0	29	0.0	-15.39	254.85	3.28	-12.11
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2CCCCC2=C1	REAL250004794995	0	40	0.0	-14.69	316.66	5.46	-9.23
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1CC1CC1	REAL250004794996	0	38	0.0	-11.39	298.24	3.77	-7.62
CC(C)S(=O)(=O)N(C)C(=O)C1CCOCC1(C)C	REAL250004794997	0	41	0.0	-14.34	297.59	3.28	-11.06
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=NN=CN21	REAL250004794998	0	33	0.0	-14.87	272.77	4.09	-10.78
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C(F)F)C=NN1C	REAL250004794999	0	34	0.0	-9.65	283.98	2.83	-6.82
CC1=NN(C2CCC2)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795000	0	41	0.0	-13.67	330.65	4.55	-9.12
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(F)(F)CO1	REAL250004795001	0	35	0.0	-22.63	286.19	3.68	-18.95
CC(C)S(=O)(=O)N(C)C(=O)CC1OCCCC1(C)C	REAL250004795002	0	44	0.0	-8.99	323.92	4.38	-4.61
CC(C)S(=O)(=O)N(C)C(=O)CCC1COC(C)(C)O1	REAL250004795003	0	42	0.0	-11.86	327.52	2.80	-9.06
CC1=NN(CC(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004795004	0	32	0.0	-14.09	273.54	0.85	-13.24
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C=COC2=C1	REAL250004795005	0	34	0.0	-14.32	280.77	4.31	-10.01
CC1=C(C)NC(=O)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795006	0	37	0.0	-28.27	304.60	2.89	-25.38
CCN1N=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004795007	0	37	0.0	-16.50	303.55	4.59	-11.91
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2CC2C1	REAL250004795008	0	38	0.0	-8.90	295.35	5.29	-3.61
CCCN1C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004795009	0	38	0.0	-11.65	295.07	4.77	-6.88
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2N=NC=C2C=C1	REAL250004795010	0	33	0.0	-21.23	278.70	3.20	-18.03
CC(C)S(=O)(=O)N(C)C(=O)CCNC1=CN=CN=C1	REAL250004795011	0	37	0.0	-13.78	303.94	1.75	-12.03
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2(CCC2)C1	REAL250004795012	0	41	0.0	-8.84	318.12	5.82	-3.02
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(F)(F)CC1	REAL250004795013	0	40	0.0	-16.83	303.12	5.41	-11.42
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=CC=NN2C1	REAL250004795014	0	38	0.0	-15.40	302.88	4.10	-11.30
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=NSC2=CC=C1	REAL250004795015	0	33	0.0	-17.26	288.85	4.77	-12.49
CC(C)S(=O)(=O)N(C)C(=O)COC1=CN(C)N=C1	REAL250004795016	0	35	0.0	-14.93	292.79	2.48	-12.45
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=NC=C1	REAL250004795017	0	34	0.0	-17.06	288.93	4.53	-12.53
CC(C)S(=O)(=O)N(C)C(=O)C1CC(=O)CC12CCC2	REAL250004795018	0	40	0.0	-16.61	308.70	5.15	-11.46
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=CN=C2C1	REAL250004795019	0	37	0.0	-21.88	298.75	4.79	-17.09
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004795020	0	42	0.0	-14.40	330.67	6.35	-8.05
CC(C)S(=O)(=O)N(C)C(=O)C1COC(=O)O1	REAL250004795021	0	29	0.0	-27.08	247.27	2.48	-24.60
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1CCOC1	REAL250004795022	0	38	0.0	-15.01	290.09	2.94	-12.07
CC(C)S(=O)(=O)N(C)C(=O)C1COC2COCC21	REAL250004795023	0	37	0.0	-16.33	289.57	1.23	-15.10
CC1=CC=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795024	0	33	0.0	-14.93	275.37	4.68	-10.25
CC(C)S(=O)(=O)N(C)C(=O)CC1OCCC1C	REAL250004795025	0	38	0.0	-9.93	298.00	3.13	-6.80
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004795026	0	42	0.0	-13.36	325.05	4.93	-8.43
COC1CC(CC(=O)N(C)S(=O)(=O)C(C)C)C1(C)C	REAL250004795027	0	44	0.0	-9.90	338.50	4.04	-5.86
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004795028	0	34	0.0	-16.65	281.57	3.63	-13.02
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2(CC2(F)F)C1	REAL250004795029	0	38	0.0	-18.26	305.48	5.76	-12.50
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2C1C2(F)F	REAL250004795030	0	38	0.0	-18.45	295.01	5.48	-12.97
C=C1CC2(C1)CC(C(=O)N(C)S(=O)(=O)C(C)C)C2	REAL250004795031	0	39	0.0	-8.73	310.04	5.58	-3.15
CC(C)S(=O)(=O)N(C)C(=O)C1=NNC(C2CCCC2)=C1	REAL250004795032	0	41	0.0	-14.27	325.19	5.11	-9.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C2CCCC2)=NN1	REAL250004795032	1	41	0.0	-14.15	320.71	4.76	-9.39
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2C1C2(F)F	REAL250004795033	0	35	0.0	-16.08	288.56	5.42	-10.66
CC(C)S(=O)(=O)N(C)C(=O)CN1N=NC2=CC=CC=C21	REAL250004795034	0	36	0.0	-19.81	296.72	2.56	-17.25
CC1=C(Cl)C=NN1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004795035	0	34	0.0	-16.15	298.61	3.14	-13.01
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004795036	0	36	0.0	-16.43	296.80	2.61	-13.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2OCCCC2=C1	REAL250004795037	0	38	0.0	-17.89	297.41	1.62	-16.27
CC(C)S(=O)(=O)N(C)C(=O)CC12CCC(CC1)C2	REAL250004795038	0	41	0.0	-8.93	299.38	5.20	-3.73
CC(C)S(=O)(=O)N(C)C(=O)C1CC=CC2=CC=CC=C21	REAL250004795039	0	39	0.0	-17.86	309.90	6.80	-11.06
CCCOCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004795040	0	40	0.0	-10.42	318.51	3.49	-6.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C=NN=C2C=N1	REAL250004795041	0	32	0.0	-17.05	273.66	5.27	-11.78
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=NC=CC=C21	REAL250004795042	0	36	0.0	-16.35	291.60	3.95	-12.40
CC1=CC2=C(OCC2)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795043	0	39	0.0	-17.99	316.47	5.28	-12.71
CC(C)S(=O)(=O)N(C)C(=O)C1=C2SC=CC2=CN=C1	REAL250004795044	0	33	0.0	-14.14	284.88	3.28	-10.86
CC(C)C(C)C(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004795045	0	45	0.0	-8.35	320.96	5.13	-3.22
COC1CC2(C1)CC(C(=O)N(C)S(=O)(=O)C(C)C)C2	REAL250004795046	0	42	0.0	-10.90	327.83	4.01	-6.89
CO[C@@H]1C[C@@]2(C(=O)N(C)S(=O)(=O)C(C)C)C[C@@H]12	REAL250004795047	0	36	0.0	-17.18	291.52	3.43	-13.75
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C)(C)OC1	REAL250004795048	0	41	0.0	-13.62	305.99	3.67	-9.95
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCNC(=O)C1	REAL250004795049	0	41	0.0	-19.11	313.67	1.71	-17.40
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004795050	0	37	0.0	-22.43	301.72	5.08	-17.35
CC(C)S(=O)(=O)N(C)C(=O)CC1(C)CCCO1	REAL250004795051	0	38	0.0	-11.34	287.81	3.53	-7.81
COC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004795052	0	37	0.0	-15.62	300.75	1.62	-14.00
CC(C)S(=O)(=O)N(C)C(=O)C1C2C3CC1C(=O)C32	REAL250004795053	0	35	0.0	-26.38	284.36	4.84	-21.54
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CN2N=NC=C12	REAL250004795054	0	33	0.0	-14.68	273.72	2.05	-12.63
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=C1N=CN2C	REAL250004795055	0	41	0.0	-19.63	318.72	6.40	-13.23
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2(CC2)C1	REAL250004795056	0	38	0.0	-9.15	301.61	5.35	-3.80
CC1=NN(C)C(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795057	0	37	0.0	-14.18	304.16	3.01	-11.17
CCC(C)CC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004795058	0	42	0.0	-14.29	316.08	5.75	-8.54
CC(C)N(C)C(=O)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004795059	0	43	0.0	-13.19	334.40	3.57	-9.62
CC(C)S(=O)(=O)N(C)C(=O)CC1=CSC(Cl)=C1	REAL250004795060	0	31	0.0	-10.84	287.05	4.43	-6.41
CC(C)S(=O)(=O)N(C)C(=O)CC(C)CC(F)(F)F	REAL250004795061	0	36	0.0	-12.04	291.55	4.25	-7.79
CC(C)S(=O)(=O)N(C)C(=O)C1CC12CC(C)(C)C2	REAL250004795062	0	41	0.0	-9.37	314.14	5.35	-4.02
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC12CCC2	REAL250004795063	0	41	0.0	-9.13	288.33	4.91	-4.22
CC(C)S(=O)(=O)N(C)C(=O)C1=C2OCC(C)C2=CC=C1	REAL250004795064	0	39	0.0	-18.85	309.99	5.20	-13.65
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2CCOCC2=C1	REAL250004795065	0	38	0.0	-14.95	305.46	2.86	-12.09
CC1=NN=C2CC(C(=O)N(C)S(=O)(=O)C(C)C)CN12	REAL250004795066	0	37	0.0	-31.90	300.65	4.96	-26.94
CC(C)S(=O)(=O)N(C)C(=O)CC12CC(C)(C1)OC2	REAL250004795067	0	39	0.0	-11.26	302.51	3.06	-8.20
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C=CC=CN12	REAL250004795068	0	34	0.0	-16.44	265.85	2.11	-14.33
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004795069	0	44	0.0	-8.74	317.28	5.87	-2.87
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C2C=CSC2=C1	REAL250004795070	0	33	0.0	-14.85	289.75	5.40	-9.45
CC(C)S(=O)(=O)N(C)C(=O)CCC12CCC(CC1)C2	REAL250004795071	0	44	0.0	-8.58	326.89	6.11	-2.47
CC(C)S(=O)(=O)N(C)C(=O)CC12CC(C1)C(=O)NC2	REAL250004795072	0	39	0.0	-15.38	303.07	1.38	-14.00
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C#N	REAL250004795073	0	34	0.0	-13.14	283.48	2.93	-10.21
CC(C)S(=O)(=O)N(C)C(=O)C(F)C1CCC1	REAL250004795074	0	34	0.0	-13.15	276.11	4.74	-8.41
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004795075	0	38	0.0	-19.99	317.64	6.44	-13.55
CC(C)S(=O)(=O)N(C)C(=O)C(F)C1CCOC1	REAL250004795076	0	35	0.0	-17.02	277.52	2.57	-14.45
CCC1(C)CCC(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004795077	0	41	0.0	-18.47	310.97	4.57	-13.90
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2SN=CC2=C1	REAL250004795078	0	33	0.0	-14.21	281.85	3.92	-10.29
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CCC2)CO1	REAL250004795079	0	39	0.0	-11.86	292.88	3.97	-7.89
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCC1(F)F	REAL250004795080	0	40	0.0	-9.39	305.04	4.99	-4.40
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC(F)C2)C1	REAL250004795081	0	38	0.0	-16.31	304.55	5.82	-10.49
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CN=NN2C=C1	REAL250004795082	0	33	0.0	-15.72	278.36	2.44	-13.28
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=NC=CC=C21	REAL250004795083	0	40	0.0	-13.13	297.87	4.37	-8.76
CC(C)S(=O)(=O)N(C)C(=O)CSC1=CN(C)N=C1	REAL250004795084	0	35	0.0	-13.04	304.95	3.22	-9.82
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2(CCC2)CO1	REAL250004795085	0	42	0.0	-13.12	322.39	4.61	-8.51
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(CCF)C=C1	REAL250004795086	0	37	0.0	-15.26	302.87	6.08	-9.18
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CSC=C2C1	REAL250004795087	0	35	0.0	-10.08	280.50	4.52	-5.56
CC1=CN2C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CC2=N1	REAL250004795088	0	37	0.0	-15.33	305.30	4.94	-10.39
CC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C2C=CNC2=N1	REAL250004795089	0	36	0.0	-16.60	297.84	4.65	-11.95
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(C)(C)CC1	REAL250004795090	0	46	0.0	-14.30	323.24	6.30	-8.00
CC(C)[C@H]1CC[C@@H](C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004795091	0	46	0.0	-14.86	327.50	6.27	-8.59
COC1=CN=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795092	0	33	0.0	-14.20	278.06	1.75	-12.45
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004795093	0	34	0.0	-9.49	279.69	3.86	-5.63
CC(C)S(=O)(=O)N(C)C(=O)C1CNC(=O)CC1C	REAL250004795094	0	38	0.0	-18.39	299.78	1.58	-16.81
CC(C)S(=O)(=O)N(C)C(=O)C1(F)C(C)(C)C1(C)C	REAL250004795095	0	40	0.0	-7.36	299.16	4.68	-2.68
CC(C)S(=O)(=O)N(C)C(=O)CC1COC(C)(C)C1	REAL250004795096	0	41	0.0	-11.29	315.16	3.34	-7.95
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(=O)NC1=O	REAL250004795097	0	37	0.0	-21.04	298.10	1.82	-19.22
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCC(=O)C1	REAL250004795098	0	39	0.0	-14.59	293.84	4.37	-10.22
COC1(C#N)CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004795099	0	36	0.0	-10.14	289.68	1.92	-8.22
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2(CCC2)O1	REAL250004795100	0	39	0.0	-18.97	300.34	4.48	-14.49
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(C)CC1	REAL250004795101	0	43	0.0	-8.33	311.70	5.47	-2.86
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCC2=C1	REAL250004795102	0	35	0.0	-13.54	281.22	5.38	-8.16
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004795103	0	31	0.0	-13.04	249.35	3.23	-9.81
CC(C)S(=O)(=O)N(C)C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004795104	0	41	0.0	-18.56	332.08	5.47	-13.09
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=NC=CN2C=C1	REAL250004795105	0	33	0.0	-17.76	277.09	6.72	-11.04
COC(=O)C1CCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004795106	0	40	0.0	-14.34	304.37	4.05	-10.29
CC1=NNC(C(=O)N(C)S(=O)(=O)C(C)C)=C1Cl	REAL250004795107	0	31	0.0	-12.00	275.84	1.62	-10.38
CC1=C(Cl)C(C(=O)N(C)S(=O)(=O)C(C)C)=NN1	REAL250004795107	1	31	0.0	-16.72	273.79	2.76	-13.96
CC(C)S(=O)(=O)N(C)C(=O)CCC(C)(C)C#N	REAL250004795108	0	37	0.0	-14.79	295.04	3.86	-10.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CC(F)F)N=C1	REAL250004795109	0	34	0.0	-15.16	287.35	2.67	-12.49
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C2CCC2)C1	REAL250004795110	0	41	0.0	-9.84	308.39	5.59	-4.25
C#CC1=CC=CC(OCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795111	0	37	0.0	-13.73	317.34	6.02	-7.71
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2(CCC2)C1	REAL250004795112	0	44	0.0	-14.18	324.34	6.52	-7.66
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1COC2	REAL250004795113	0	36	0.0	-15.90	287.59	3.78	-12.12
CC(C)S(=O)(=O)N(C)C(=O)C1CCSC(C)C1	REAL250004795114	0	38	0.0	-15.18	299.89	5.26	-9.92
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004795115	0	39	0.0	-16.08	318.17	5.40	-10.68
CC(C)S(=O)(=O)N(C)C(=O)CCC(C)(C)F	REAL250004795116	0	36	0.0	-11.04	286.70	3.98	-7.06
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C2OC=NC2=C1	REAL250004795117	0	36	0.0	-14.99	297.51	1.54	-13.45
COC1CC(CCC(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004795118	0	41	0.0	-10.24	324.39	3.70	-6.54
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N2C=CC=CC2=N1	REAL250004795119	0	37	0.0	-17.39	303.40	4.62	-12.77
CC(C)CC1=NC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004795120	0	41	0.0	-16.34	308.94	3.56	-12.78
CCC1=C(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004795121	0	36	0.0	-13.39	296.31	4.89	-8.50
CC(C)S(=O)(=O)N(C)C(=O)CC1=C2NC=CC=C2N=C1	REAL250004795122	0	37	0.0	-27.66	307.61	3.06	-24.60
COCC(C)(O)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004795123	0	38	0.0	-13.95	298.10	0.41	-13.54
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CS1	REAL250004795124	0	34	0.0	-9.71	283.41	4.38	-5.33
CCCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004795126	0	39	0.0	-15.20	322.31	4.14	-11.06
COC(=O)[C@@H]1[C@H](C(=O)N(C)S(=O)(=O)C(C)C)C1(C)C	REAL250004795127	0	40	0.0	-14.37	313.97	4.57	-9.80
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004795128	0	40	0.0	-15.14	326.89	5.24	-9.90
CCCC1=NN(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795129	0	40	0.0	-13.77	325.76	3.94	-9.83
CC(C)CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004795131	0	39	0.0	-12.42	315.78	5.42	-7.00
CC1=C(C2CC2)ON=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004795132	0	37	0.0	-12.52	305.15	5.51	-7.01
CC1=NC=C2C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CN21	REAL250004795133	1	37	0.0	-17.13	304.88	5.94	-11.19
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2COCCC2=C1	REAL250004795134	0	38	0.0	-16.29	306.18	2.98	-13.31
CC(C)S(=O)(=O)N(C)C(=O)C(F)C1CCOCC1	REAL250004795135	0	38	0.0	-18.87	295.24	3.43	-15.44
CC(C)S(=O)(=O)N(C)C(=O)C1CC(=O)NC1(C)C	REAL250004795136	0	38	0.0	-13.59	292.98	0.66	-12.93
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004795137	0	36	0.0	-12.82	274.23	0.55	-12.27
CC1=C(C(N)=O)C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004795138	0	38	0.0	-14.71	304.77	1.59	-13.12
CC(C)S(=O)(=O)N(C)C(=O)CC1CC(C)OC1C	REAL250004795139	0	41	0.0	-9.06	306.35	3.03	-6.03
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(Cl)=C1	REAL250004795140	0	28	0.0	-16.89	251.66	3.25	-13.64
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CC=CC2=NS1	REAL250004795141	0	33	0.0	-17.17	283.98	4.48	-12.69
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)SC(F)=C1	REAL250004795142	0	31	0.0	-12.80	268.12	4.24	-8.56
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004795143	0	37	0.0	-20.64	293.30	5.33	-15.31
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004795144	0	36	0.0	-16.43	296.80	2.61	-13.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C2CC2)=CC=N1	REAL250004795145	0	37	0.0	-13.70	300.10	5.89	-7.81
COC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=N1	REAL250004795146	0	36	0.0	-13.54	299.41	-0.72	-14.26
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1=CC=NC=C1	REAL250004795147	0	39	0.0	-15.82	310.64	4.88	-10.94
CC(C)S(=O)(=O)N(C)C(=O)C1C2C3CC1CC32	REAL250004795148	0	36	0.0	-15.11	271.89	5.26	-9.85
CC(C)S(=O)(=O)N(C)C(=O)C1CC(N2C=CN=C2)C1	REAL250004795149	0	38	0.0	-13.07	301.82	5.17	-7.90
CC(C)S(=O)(=O)N(C)C(=O)C1CCCN2C=NN=C12	REAL250004795150	0	37	0.0	-16.69	290.82	5.51	-11.18
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CN1C	REAL250004795151	0	35	0.0	-15.34	285.55	4.40	-10.94
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(F)=C1	REAL250004795152	0	37	0.0	-9.85	301.65	5.42	-4.43
CCOC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CS1	REAL250004795153	0	35	0.0	-18.08	299.81	4.60	-13.48
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004795155	0	38	0.0	-9.49	308.21	6.17	-3.32
CCC(=CC1=CC=CC=C1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004795156	0	41	0.0	-15.61	313.56	6.81	-8.80
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004795158	0	37	0.0	-23.39	301.08	6.53	-16.86
CCN1C=C(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)C=N1	REAL250004795508	1	35	0.0	-46.23	315.28	2.47	-43.76
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004796032	1	44	0.0	-41.16	334.36	0.46	-40.70
COCCN(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004796172	1	37	0.0	-43.86	318.56	1.22	-42.64
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004796316	0	42	0.0	-53.39	335.29	0.50	-52.89
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004796316	1	42	0.0	-41.22	329.16	0.72	-40.50
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004796388	0	42	0.0	-56.13	339.48	0.63	-55.50
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004796869	1	35	0.0	-67.78	299.89	5.38	-62.40
CCC(C(=O)[N-]S(=O)(=O)C1CCCC1)[NH+](CC)CC	REAL250004796900	0	45	0.0	-36.33	334.01	4.09	-32.24
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1)[NH+](C)C	REAL250004796995	0	42	0.0	-41.98	311.31	3.33	-38.65
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004797051	0	35	0.0	-59.69	299.63	5.38	-54.31
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797310	1	35	0.0	-45.58	295.86	4.12	-41.46
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797468	0	43	0.0	-39.88	325.22	3.82	-36.06
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797468	1	43	0.0	-41.18	326.15	3.86	-37.32
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797691	0	40	0.0	-54.88	312.66	3.41	-51.47
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797691	1	40	0.0	-54.89	312.69	3.40	-51.49
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797884	0	40	0.0	-57.71	316.85	3.54	-54.17
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797906	0	40	0.0	-66.01	334.65	3.74	-62.27
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797907	0	43	0.0	-52.16	330.33	4.06	-48.10
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797907	1	43	0.0	-52.16	330.33	4.06	-48.10
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004798361	0	35	0.0	-67.09	311.83	3.21	-63.88
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004798361	1	35	0.0	-67.09	311.83	3.21	-63.88
COCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004798502	0	35	0.0	-59.22	311.57	3.21	-56.01
COCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004798708	1	35	0.0	-45.67	308.85	1.99	-43.68
COCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004798830	0	43	0.0	-41.18	338.10	1.71	-39.47
COCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004798830	1	43	0.0	-40.00	337.16	1.66	-38.34
COCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004799005	0	40	0.0	-42.39	318.41	1.42	-40.97
COCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004799005	1	40	0.0	-54.56	324.63	1.24	-53.32
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004799166	0	40	0.0	-57.17	328.69	1.37	-55.80
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCOC)C1	REAL250004799181	0	43	0.0	-51.89	342.28	1.89	-50.00
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCOC)C1	REAL250004799181	1	43	0.0	-51.89	342.28	1.89	-50.00
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=C1)[NH+](C)C	REAL250004799881	0	36	0.0	-41.54	302.29	2.58	-38.96
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800083	1	29	0.0	-43.89	281.36	2.84	-41.05
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800280	0	34	0.0	-52.83	297.13	2.09	-50.74
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800280	1	34	0.0	-41.40	290.91	2.30	-39.10
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800373	0	34	0.0	-55.39	301.15	2.23	-53.16
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)[NH+](C)C	REAL250004800891	0	37	0.0	-44.01	295.05	-0.63	-44.64
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801129	1	30	0.0	-47.24	279.82	0.14	-47.10
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801236	0	38	0.0	-43.07	310.03	-0.07	-43.14
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801236	1	38	0.0	-42.59	302.67	-0.22	-42.81
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801394	0	35	0.0	-45.28	291.18	-0.42	-45.70
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801394	1	35	0.0	-45.28	290.42	-0.37	-45.65
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801525	0	35	0.0	-58.72	300.65	-0.44	-59.16
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801538	0	38	0.0	-44.90	308.07	0.28	-44.62
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801538	1	38	0.0	-53.83	315.07	0.03	-53.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004801962	1	36	0.0	-65.39	313.46	4.01	-61.38
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004801986	1	46	0.0	-35.09	345.43	2.93	-32.16
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004802080	1	43	0.0	-38.95	325.87	2.33	-36.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004802126	0	36	0.0	-57.98	313.20	4.01	-53.97
CCCN(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004802350	1	36	0.0	-43.92	309.53	2.78	-41.14
CCOC(=O)CS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004803813	1	34	0.0	-49.28	309.33	3.08	-46.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004803956	0	39	0.0	-58.07	325.10	2.33	-55.74
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004803956	1	39	0.0	-58.08	325.11	2.32	-55.76
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004804027	0	39	0.0	-60.55	329.16	2.46	-58.09
C=CCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004805008	1	35	0.0	-40.87	297.45	2.55	-38.32
C=CCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004805008	1	35	0.0	-41.95	296.06	2.54	-39.41
C=CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)[N@@H+](C)CC	REAL250004805019	1	40	0.0	-38.74	322.80	4.22	-34.52
C=CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)[N@H+](C)CC	REAL250004805019	1	40	0.0	-38.63	322.93	4.26	-34.37
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004805028	0	32	0.0	-62.06	289.04	4.07	-57.99
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004805086	1	29	0.0	-65.45	269.47	3.91	-61.54
C=CCS(=O)(=O)[N-]C(=O)C(C(C)C)[NH+]1CCCCC1	REAL250004805142	0	43	0.0	-35.38	323.09	4.43	-30.95
C=CCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004805143	0	39	0.0	-35.18	301.24	2.72	-32.46
C=CCS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CCC	REAL250004805225	0	40	0.0	-39.62	309.77	3.07	-36.55
C=CCS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CCC	REAL250004805225	1	40	0.0	-38.78	318.01	3.31	-35.47
C=CCS(=O)(=O)[N-]C(=O)C[N@@H+](C)CCCCCC	REAL250004805241	0	42	0.0	-39.43	340.45	4.06	-35.37
C=CCS(=O)(=O)[N-]C(=O)C[N@H+](C)CCCCCC	REAL250004805241	1	42	0.0	-39.43	340.45	4.06	-35.37
C=CCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004805270	0	38	0.0	-55.88	311.51	3.39	-52.49
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004805295	1	32	0.0	-80.49	296.91	1.76	-78.73
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004805366	0	37	0.0	-67.46	317.12	3.93	-63.53
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004805398	0	29	0.0	-57.75	269.21	3.91	-53.84
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004805514	1	32	0.0	-69.07	297.64	1.82	-67.25
C=CCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004806038	0	38	0.0	-57.77	295.79	2.50	-55.27
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004806185	0	37	0.0	-39.33	289.09	2.28	-37.05
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004806185	1	37	0.0	-39.15	287.99	2.24	-36.91
C=CCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004806208	0	38	0.0	-67.67	316.68	2.34	-65.33
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808488	1	34	0.0	-46.67	307.37	3.35	-43.32
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808620	0	39	0.0	-55.50	324.20	2.63	-52.87
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808620	1	39	0.0	-55.57	324.19	2.64	-52.93
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004808685	0	39	0.0	-58.46	328.35	2.77	-55.69
C[N@H+](CC(=O)[N-]S(=O)(=O)CC(N)=O)C1CCSC1	REAL250004809305	1	35	0.0	-51.72	300.65	-1.95	-53.67
C[N@@H+](CC(=O)[N-]S(=O)(=O)CC(N)=O)C1CCSC1	REAL250004809305	1	35	0.0	-52.81	299.26	-1.96	-54.77
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CC2=C[NH+]=CN21	REAL250004809318	0	32	0.0	-72.52	292.24	-0.42	-72.94
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004809358	1	29	0.0	-76.29	272.67	-0.58	-76.87
CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)[NH+](CC)CC	REAL250004809397	0	39	0.0	-47.53	302.55	-2.13	-49.66
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809469	0	40	0.0	-50.35	312.97	-1.42	-51.77
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809469	1	40	0.0	-49.47	321.21	-1.19	-50.66
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809482	0	42	0.0	-50.16	343.65	-0.43	-50.59
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809482	1	42	0.0	-50.12	343.65	-0.43	-50.55
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004809502	0	38	0.0	-66.93	314.71	-1.11	-68.04
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)[NH+](C)C	REAL250004809522	0	36	0.0	-51.17	284.14	-2.63	-53.80
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809575	0	37	0.0	-77.11	320.32	-0.57	-77.68
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004809602	0	29	0.0	-67.95	272.41	-0.58	-68.53
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809948	1	29	0.0	-54.85	269.69	-1.80	-56.65
NC(=O)CS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004810071	0	38	0.0	-67.89	298.99	-1.99	-69.88
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810169	0	37	0.0	-50.35	292.30	-2.22	-52.57
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810169	1	37	0.0	-50.00	291.19	-2.25	-52.25
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810188	0	38	0.0	-77.97	319.88	-2.16	-80.13
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810468	0	34	0.0	-63.78	285.47	-2.56	-66.34
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810468	1	34	0.0	-63.79	285.46	-2.54	-66.33
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810728	0	34	0.0	-66.40	289.65	-2.42	-68.82
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810733	0	40	0.0	-61.75	313.22	-1.51	-63.26
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810760	0	34	0.0	-74.98	306.82	-2.22	-77.20
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810761	0	37	0.0	-61.05	303.12	-1.90	-62.95
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810761	1	37	0.0	-61.05	303.12	-1.90	-62.95
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810764	0	40	0.0	-50.76	318.41	-0.99	-51.75
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810764	1	40	0.0	-50.76	318.41	-0.99	-51.75
CCC(C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1)[NH+](CC)CC	REAL250004811280	0	38	0.0	-43.62	303.55	0.86	-42.76
CCC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)[NH+](CC)CC	REAL250004811280	1	38	0.0	-43.62	303.55	0.86	-42.76
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC[NH+](C2CC2)CC1	REAL250004811365	0	37	0.0	-62.81	307.67	1.33	-61.48
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1)[NH+](C)C	REAL250004811378	0	35	0.0	-47.54	285.31	0.17	-47.37
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=N1)[NH+](C)C	REAL250004811378	1	35	0.0	-47.54	285.31	0.17	-47.37
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1=CN2C=[NH+]C=C2C=C1	REAL250004811437	0	28	0.0	-64.81	269.77	2.06	-62.75
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2C=[NH+]C=C2C=C1	REAL250004811437	1	28	0.0	-64.81	269.77	2.06	-62.75
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811705	1	28	0.0	-51.83	266.00	0.79	-51.04
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC[NH+](CCC1)C2	REAL250004811800	0	37	0.0	-65.92	296.36	0.64	-65.28
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812095	0	33	0.0	-60.91	282.83	0.08	-60.83
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812095	1	33	0.0	-60.92	282.82	0.08	-60.84
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812290	0	33	0.0	-63.36	286.84	0.21	-63.15
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812314	0	33	0.0	-71.39	304.18	0.42	-70.97
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812315	0	36	0.0	-58.46	300.48	0.74	-57.72
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812315	1	36	0.0	-58.46	300.48	0.74	-57.72
CC1=CC(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)=C(C)O1	REAL250004815737	1	35	0.0	-47.28	312.16	3.47	-43.81
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004816609	1	35	0.0	-66.62	304.89	5.45	-61.17
CCC(C(=O)[N-]S(=O)(=O)CC1CCC1)[NH+](CC)CC	REAL250004816640	0	45	0.0	-36.04	338.30	4.10	-31.94
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1CCC1)[NH+](C)C	REAL250004816735	0	42	0.0	-42.15	322.77	3.91	-38.24
O=C([N-]S(=O)(=O)CC1CCC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004816791	0	35	0.0	-58.77	304.63	5.45	-53.32
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817050	1	35	0.0	-44.67	300.86	4.20	-40.47
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817208	0	43	0.0	-39.07	330.22	3.90	-35.17
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817208	1	43	0.0	-39.38	323.43	3.79	-35.59
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004817431	0	40	0.0	-53.94	317.69	3.48	-50.46
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004817431	1	40	0.0	-53.92	317.62	3.49	-50.43
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004817624	0	40	0.0	-56.53	321.68	3.62	-52.91
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817646	0	40	0.0	-65.51	339.04	3.82	-61.69
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004817647	0	43	0.0	-51.23	335.28	4.13	-47.10
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004817647	1	43	0.0	-51.23	335.28	4.13	-47.10
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1CCOC1)[NH+](C)C	REAL250004818509	0	43	0.0	-42.63	328.96	1.78	-40.85
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818673	1	36	0.0	-44.60	304.88	2.33	-42.27
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818838	0	41	0.0	-53.92	323.91	1.54	-52.38
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818838	1	41	0.0	-53.71	322.02	1.61	-52.10
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818916	0	41	0.0	-56.47	327.92	1.68	-54.79
COCCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004819691	0	45	0.0	-39.21	347.08	2.05	-37.16
COCCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004819835	1	38	0.0	-44.51	330.35	2.77	-41.74
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004819983	0	43	0.0	-41.35	339.91	2.20	-39.15
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004819983	1	43	0.0	-53.32	346.13	2.02	-51.30
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004820056	0	43	0.0	-55.89	350.33	2.15	-53.74
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=NN1C)[NH+](C)C	REAL250004820511	0	39	0.0	-40.37	310.87	1.32	-39.05
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820727	1	32	0.0	-44.66	290.45	1.57	-43.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004820955	0	37	0.0	-41.96	299.97	1.04	-40.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004820955	1	37	0.0	-51.18	306.27	0.82	-50.36
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004821072	0	37	0.0	-55.02	310.38	0.96	-54.06
CCC(C)S(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004821731	1	40	0.0	-41.69	319.71	3.62	-38.07
CCC(C)S(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004821731	1	40	0.0	-40.93	321.31	3.64	-37.29
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004821744	0	37	0.0	-62.29	312.69	5.14	-57.15
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004821785	1	34	0.0	-66.23	293.11	5.00	-61.23
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004821822	0	44	0.0	-35.73	326.43	3.65	-32.08
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821893	0	45	0.0	-39.78	333.65	4.15	-35.63
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821893	1	45	0.0	-39.56	333.41	4.14	-35.42
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821908	0	47	0.0	-39.54	364.32	5.16	-34.38
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821908	1	47	0.0	-39.31	364.09	5.15	-34.16
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004821929	0	43	0.0	-56.54	335.38	4.48	-52.06
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004821949	0	41	0.0	-39.02	306.85	3.05	-35.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004822002	0	42	0.0	-68.01	340.99	5.02	-62.99
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004822028	0	34	0.0	-58.35	292.85	4.99	-53.36
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004822389	1	34	0.0	-44.33	289.08	3.74	-40.59
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004822523	0	43	0.0	-58.23	319.66	3.59	-54.64
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004822626	0	42	0.0	-39.35	311.95	3.35	-36.00
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004822626	1	42	0.0	-39.12	311.86	3.33	-35.79
CCC(C)S(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004822645	0	43	0.0	-68.37	340.32	3.42	-64.95
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004822930	0	39	0.0	-53.45	305.90	3.02	-50.43
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004822930	1	39	0.0	-41.27	299.90	3.20	-38.07
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004823194	0	39	0.0	-56.44	310.33	3.16	-53.28
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004823199	0	45	0.0	-52.45	333.89	4.05	-48.40
CCC(C)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004823226	0	39	0.0	-65.31	327.27	3.36	-61.95
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004823227	0	42	0.0	-41.03	317.55	3.85	-37.18
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004823227	1	42	0.0	-41.03	317.55	3.85	-37.18
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)CC)C1	REAL250004823230	0	45	0.0	-50.98	345.29	4.44	-46.54
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)CC)C1	REAL250004823230	1	45	0.0	-50.98	345.29	4.44	-46.54
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1CCCO1)[NH+](C)C	REAL250004823563	0	43	0.0	-46.95	330.33	2.25	-44.70
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823727	1	36	0.0	-49.01	308.24	2.70	-46.31
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823892	0	41	0.0	-45.43	319.89	1.87	-43.56
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823892	1	41	0.0	-58.50	325.05	1.99	-56.51
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823970	0	41	0.0	-60.85	329.12	2.11	-58.74
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004824377	0	41	0.0	-44.97	324.05	2.37	-42.60
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004824521	1	34	0.0	-49.46	305.71	3.25	-46.21
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004824669	0	39	0.0	-58.33	322.53	2.53	-55.80
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004824669	1	39	0.0	-46.09	316.30	2.69	-43.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004824742	0	39	0.0	-60.90	326.71	2.66	-58.24
CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1CC1)[C@@H]3C2	REAL250004824816	0	40	0.0	-11.24	283.30	5.24	-6.00
CC(C)CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824817	0	45	0.0	-9.66	311.80	5.64	-4.02
CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1CCC1)[C@@H]3C2	REAL250004824818	0	43	0.0	-9.91	293.62	5.52	-4.39
CC(C)=CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824819	0	43	0.0	-11.82	302.43	5.76	-6.06
CC1CC1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824820	0	43	0.0	-11.11	304.84	5.91	-5.20
CCC(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824821	0	45	0.0	-20.75	303.62	5.19	-15.56
CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824822	0	36	0.0	-10.88	252.39	3.73	-7.15
CC(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824823	0	42	0.0	-10.51	290.41	5.17	-5.34
CCCCC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824824	0	45	0.0	-10.00	314.34	5.81	-4.19
CCCC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824825	0	42	0.0	-10.06	294.11	5.06	-5.00
CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)CC1CC1)[C@@H]3C2	REAL250004824826	0	43	0.0	-10.29	302.14	5.79	-4.50
C=CCCC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824827	0	43	0.0	-10.09	305.80	5.58	-4.51
CCC=CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824828	0	43	0.0	-11.43	305.13	5.64	-5.79
CC=C(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824829	0	43	0.0	-11.42	305.06	5.59	-5.83
C[C@@H]1C[C@H]1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824830	0	43	0.0	-11.11	304.63	5.92	-5.19
C[C@H]1C[C@@H]1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824831	0	43	0.0	-11.31	304.46	5.96	-5.35
CCC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824832	0	39	0.0	-10.58	272.66	4.53	-6.05
C[C@@H]1C[C@H]1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824833	0	43	0.0	-11.11	304.63	5.92	-5.19
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCCOC1)[NH+](C)C	REAL250004825165	0	43	0.0	-39.86	320.79	1.59	-38.27
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825329	1	36	0.0	-43.52	305.28	2.40	-41.12
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825494	0	41	0.0	-52.47	322.10	1.68	-50.79
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825494	1	41	0.0	-52.44	321.98	1.71	-50.73
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825572	0	41	0.0	-55.09	326.15	1.86	-53.23
C[N@H+](CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCSC1	REAL250004826522	1	38	0.0	-42.67	309.26	3.42	-39.25
C[N@@H+](CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCSC1	REAL250004826522	1	38	0.0	-41.15	309.26	3.42	-37.73
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CC2=C[NH+]=CN21	REAL250004826535	0	35	0.0	-59.04	296.54	5.11	-53.93
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004826577	1	32	0.0	-67.49	282.72	4.77	-62.72
CCC(C(=O)[N-]S(=O)(=O)C1CCC1)[NH+](CC)CC	REAL250004826617	0	42	0.0	-36.64	315.92	3.44	-33.20
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826692	0	43	0.0	-39.73	331.19	4.17	-35.56
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826692	1	43	0.0	-39.74	331.17	4.17	-35.57
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826706	0	45	0.0	-40.07	353.49	4.95	-35.12
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826706	1	45	0.0	-40.08	353.71	4.94	-35.14
O=C([N-]S(=O)(=O)C1CCC1)C1CC[NH+](C2CC2)CC1	REAL250004826728	0	41	0.0	-57.41	320.13	4.06	-53.35
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCC1)[NH+](C)C	REAL250004826746	0	39	0.0	-40.68	295.52	2.70	-37.98
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826799	0	40	0.0	-69.10	330.38	4.80	-64.30
O=C([N-]S(=O)(=O)C1CCC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004826827	0	32	0.0	-59.53	282.46	4.77	-54.76
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827195	1	32	0.0	-45.30	278.69	3.52	-41.78
O=C([N-]S(=O)(=O)C1CCC1)C12CCC[NH+](CCC1)C2	REAL250004827334	0	41	0.0	-59.18	309.05	3.36	-55.82
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827442	0	40	0.0	-39.68	308.33	3.20	-36.48
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827442	1	40	0.0	-40.85	308.69	3.28	-37.57
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827463	0	41	0.0	-69.34	329.72	3.21	-66.13
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827761	0	37	0.0	-42.13	289.28	2.97	-39.16
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827761	1	37	0.0	-42.23	289.20	2.98	-39.25
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828039	0	37	0.0	-57.31	299.25	2.95	-54.36
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004828044	0	43	0.0	-53.33	323.30	3.83	-49.50
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828071	0	37	0.0	-66.31	316.66	3.15	-63.16
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828072	0	40	0.0	-51.80	313.07	3.45	-48.35
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828072	1	40	0.0	-51.80	313.07	3.45	-48.35
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828075	0	43	0.0	-41.68	328.36	4.36	-37.32
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828075	1	43	0.0	-41.68	328.36	4.36	-37.32
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=C[NH+]=CN2C=C1	REAL250004829501	1	29	0.0	-69.94	275.11	1.38	-68.56
CCC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)[NH+](CC)CC	REAL250004829534	0	39	0.0	-41.60	308.62	0.19	-41.41
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC[NH+](C2CC2)CC1	REAL250004829621	0	38	0.0	-60.85	312.73	0.66	-60.19
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=C1)[NH+](C)C	REAL250004829636	0	36	0.0	-44.09	287.79	-0.32	-44.41
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN2C=[NH+]C=C2C=C1	REAL250004829698	0	29	0.0	-62.91	274.85	1.39	-61.52
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829978	1	29	0.0	-49.55	271.08	0.13	-49.42
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC[NH+](CCC1)C2	REAL250004830080	0	38	0.0	-63.87	301.43	-0.03	-63.90
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830151	0	37	0.0	-44.79	304.43	-0.02	-44.81
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830151	1	37	0.0	-45.54	301.31	-0.10	-45.64
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830391	0	34	0.0	-58.82	287.91	-0.59	-59.41
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830391	1	34	0.0	-47.59	281.69	-0.38	-47.97
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830603	0	34	0.0	-61.11	292.09	-0.46	-61.57
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830628	0	34	0.0	-69.81	309.26	-0.26	-70.07
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830629	0	37	0.0	-47.30	299.33	0.27	-47.03
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830629	1	37	0.0	-56.34	305.55	0.07	-56.27
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831727	1	36	0.0	-51.18	318.26	4.29	-46.89
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831842	0	41	0.0	-47.94	327.80	3.71	-44.23
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831842	1	41	0.0	-47.24	327.83	3.71	-43.53
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831901	0	41	0.0	-63.66	338.36	3.69	-59.97
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833741	1	33	0.0	-42.03	295.63	1.30	-40.73
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834267	1	31	0.0	-41.17	293.31	3.32	-37.85
C#CCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004839706	1	30	0.0	-43.67	280.96	3.44	-40.23
C#CCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004839855	0	39	0.0	-56.95	310.26	3.25	-53.70
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004839971	0	38	0.0	-38.57	303.59	3.03	-35.54
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004839971	1	38	0.0	-38.56	304.34	2.99	-35.57
C#CCCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004839993	0	39	0.0	-66.66	331.15	3.09	-63.57
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004840300	0	35	0.0	-52.55	296.74	2.69	-49.86
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004840300	1	35	0.0	-40.74	290.52	2.87	-37.87
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004840588	0	35	0.0	-55.07	300.86	2.83	-52.24
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004840593	0	41	0.0	-51.31	324.49	3.71	-47.60
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004840596	0	33	0.0	-53.48	305.10	4.43	-49.05
C#CCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004840620	0	35	0.0	-63.88	318.09	3.03	-60.85
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004840621	0	38	0.0	-40.38	308.16	3.51	-36.87
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004840621	1	38	0.0	-49.80	314.39	3.35	-46.45
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CCC)C1	REAL250004840624	0	41	0.0	-40.27	329.67	4.25	-36.02
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CCC)C1	REAL250004840624	1	41	0.0	-49.77	335.88	4.10	-45.67
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004840625	0	42	0.0	-47.15	340.03	4.42	-42.73
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004840625	1	42	0.0	-38.89	334.44	4.58	-34.31
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840972	1	31	0.0	-52.24	289.30	2.15	-50.09
C[N@H+](CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCSC1	REAL250004841917	1	38	0.0	-41.24	311.54	3.71	-37.53
C[N@@H+](CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCSC1	REAL250004841917	1	38	0.0	-42.54	311.53	3.69	-38.85
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CC2=C[NH+]=CN21	REAL250004841930	0	35	0.0	-63.21	304.52	5.23	-57.98
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C[NH+]=CN3C=C2)CC1	REAL250004841972	1	32	0.0	-67.07	284.94	5.07	-62.00
CCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)[NH+](CC)CC	REAL250004842012	0	42	0.0	-36.50	318.45	3.77	-32.73
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842087	0	43	0.0	-39.65	333.48	4.46	-35.19
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842087	1	43	0.0	-40.39	325.27	4.23	-36.16
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842101	0	45	0.0	-40.25	355.92	5.22	-35.03
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842101	1	45	0.0	-40.22	355.93	5.22	-35.00
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH+](C3CC3)CC2)CC1	REAL250004842123	0	41	0.0	-57.25	322.56	4.35	-52.90
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)[NH+](C)C	REAL250004842141	0	39	0.0	-42.59	302.80	3.54	-39.05
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842194	0	40	0.0	-68.69	332.60	5.09	-63.60
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=[NH+]C=C3C=C2)CC1	REAL250004842222	0	32	0.0	-59.14	284.68	5.07	-54.07
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842590	1	32	0.0	-45.11	281.95	3.84	-41.27
CC1(S(=O)(=O)[N-]C(=O)C23CCC[NH+](CCC2)C3)CC1	REAL250004842729	0	41	0.0	-58.84	311.27	3.65	-55.19
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842837	0	40	0.0	-40.19	314.23	3.65	-36.54
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842837	1	40	0.0	-40.15	314.24	3.66	-36.49
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842858	0	41	0.0	-69.09	332.15	3.49	-65.60
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843156	0	37	0.0	-54.34	297.72	3.10	-51.24
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843156	1	37	0.0	-42.02	291.51	3.26	-38.76
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843434	0	37	0.0	-57.04	301.74	3.23	-53.81
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004843439	0	43	0.0	-53.20	325.49	4.12	-49.08
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843466	0	37	0.0	-66.12	319.09	3.43	-62.69
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843467	0	40	0.0	-51.61	315.39	3.76	-47.85
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843467	1	40	0.0	-51.53	315.39	3.75	-47.78
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843470	0	43	0.0	-41.54	330.67	4.65	-36.89
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843470	1	43	0.0	-51.43	336.89	4.51	-46.92
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004844333	0	41	0.0	-40.46	323.98	2.14	-38.32
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847906	1	31	0.0	-44.50	291.45	2.09	-42.41
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849084	1	41	0.0	-44.11	338.33	5.50	-38.61
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850139	1	37	0.0	-49.18	310.47	2.70	-46.48
CCCCCCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850273	0	43	0.0	-11.22	339.63	4.41	-6.81
CN1CCCN(C(=O)C2=CC=C(Cl)O2)S1(=O)=O	REAL250004850274	0	28	0.0	-14.29	255.51	2.66	-11.63
CN1C=C(C=CC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850275	0	35	0.0	-15.79	292.77	2.21	-13.58
CN1CCCN(C(=O)CCC2=CSC=C2)S1(=O)=O	REAL250004850276	0	34	0.0	-9.99	291.28	3.58	-6.41
CN1CCCN(C(=O)C2CCOCC2)S1(=O)=O	REAL250004850277	0	35	0.0	-20.77	273.76	1.68	-19.09
CN1CCCN(C(=O)C2=CC=C(F)C(F)=C2)S1(=O)=O	REAL250004850278	0	31	0.0	-16.53	270.17	3.76	-12.77
CC1=C(C)SC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850279	0	34	0.0	-17.85	286.28	3.98	-13.87
CC1=CC=C(C=CC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850280	0	35	0.0	-13.92	293.62	3.38	-10.54
CN1CCCN(C(=O)C2=CC=CC(C#N)=C2)S1(=O)=O	REAL250004850281	0	32	0.0	-12.57	277.87	3.31	-9.26
CN1CCCN(C(=O)CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004850282	0	34	0.0	-11.20	285.47	3.95	-7.25
CN1CCCN(C(=O)CC2CCCCC2)S1(=O)=O	REAL250004850283	0	40	0.0	-8.98	299.78	4.12	-4.86
CC1=CC=C(OCC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850284	0	38	0.0	-12.34	309.40	4.48	-7.86
CN1CCCN(C(=O)C2=CC(F)=CC(F)=C2)S1(=O)=O	REAL250004850285	0	31	0.0	-9.90	269.86	3.06	-6.84
COC1=CC=CC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850286	0	38	0.0	-13.00	307.38	3.25	-9.75
CN1CCCN(C(=O)CN2CCSC2=O)S1(=O)=O	REAL250004850287	0	33	0.0	-18.61	282.94	1.17	-17.44
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)S1	REAL250004850288	0	34	0.0	-17.09	287.10	4.17	-12.92
CC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850289	0	37	0.0	-11.05	300.48	4.56	-6.49
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1F	REAL250004850290	0	34	0.0	-19.71	284.30	4.37	-15.34
COC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=C1C	REAL250004850291	0	38	0.0	-12.27	304.89	2.99	-9.28
COC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850292	0	34	0.0	-17.06	284.25	0.30	-16.76
CC(=O)C1=CN(C)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850293	0	37	0.0	-22.46	300.80	2.91	-19.55
CN1CCCN(C(=O)C2CC3CCC2C3)S1(=O)=O	REAL250004850294	0	38	0.0	-9.56	277.84	3.67	-5.89
CN1CCCN(C(=O)C2=CC=CC=C2Cl)S1(=O)=O	REAL250004850295	0	31	0.0	-12.37	273.36	3.37	-9.00
CN1CCCN(C(=O)C2=CC=C(F)C=C2)S1(=O)=O	REAL250004850296	0	31	0.0	-17.36	263.07	3.75	-13.61
CN1CCCN(C(=O)C2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004850297	0	31	0.0	-16.97	273.40	4.20	-12.77
CN1CCCN(C(=O)C2=CC=CN=C2)S1(=O)=O	REAL250004850298	0	30	0.0	-13.52	251.83	1.07	-12.45
CN1CCCN(C(=O)CC2=CC=CS2)S1(=O)=O	REAL250004850299	0	31	0.0	-10.72	269.29	3.00	-7.72
CN1CCCN(C(=O)C2=CC=C([N+](=O)[O-])C=C2)S1(=O)=O	REAL250004850300	0	33	0.0	-19.20	284.87	4.35	-14.85
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)SC=C1	REAL250004850301	0	31	0.0	-17.48	265.48	3.31	-14.17
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850302	0	31	0.0	-17.77	268.00	3.42	-14.35
CN1CCCN(C(=O)C2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004850303	0	31	0.0	-10.86	273.75	3.44	-7.42
CN1CCCN(C(=O)C=CC2=CC=CO2)S1(=O)=O	REAL250004850304	0	32	0.0	-13.64	271.71	2.56	-11.08
COC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850305	0	35	0.0	-18.13	286.32	2.99	-15.14
CN1CCCN(C(=O)C2=CC=CC=C2F)S1(=O)=O	REAL250004850306	0	31	0.0	-13.59	264.35	2.97	-10.62
CN1CCCN(C(=O)C2=CC=CC=C2)S1(=O)=O	REAL250004850307	0	31	0.0	-11.95	255.35	2.95	-9.00
CN1CCCN(C(=O)CCC2=CC=CC=C2)S1(=O)=O	REAL250004850308	0	37	0.0	-10.52	301.29	4.66	-5.86
CN1CCCN(C(=O)C2CCCCC2)S1(=O)=O	REAL250004850309	0	37	0.0	-9.36	274.83	3.21	-6.15
CC(C)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850310	0	40	0.0	-17.60	316.85	5.60	-12.00
CN1CCCN(C(=O)C2=CSC=C2)S1(=O)=O	REAL250004850311	0	28	0.0	-11.28	247.14	1.90	-9.38
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CO1	REAL250004850312	0	31	0.0	-17.96	259.42	2.58	-15.38
CN1CCCN(C(=O)CC2C=CCC2)S1(=O)=O	REAL250004850313	0	35	0.0	-9.83	275.40	3.37	-6.46
COCC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850314	0	38	0.0	-13.12	312.08	2.64	-10.48
CN1CCCN(C(=O)C2=CC3=C(N2)SC=C3)S1(=O)=O	REAL250004850315	0	32	0.0	-17.64	278.10	3.21	-14.43
CN1C=C(Cl)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850316	0	32	0.0	-12.98	272.75	2.95	-10.03
CC1=CC=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850317	0	40	0.0	-10.62	322.70	5.32	-5.30
COC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850318	0	35	0.0	-20.56	286.68	2.96	-17.60
COC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850319	0	38	0.0	-12.02	308.57	3.19	-8.83
CN1CCCN(C(=O)C2=CC=C3OCOC3=C2)S1(=O)=O	REAL250004850320	0	34	0.0	-20.48	283.05	2.33	-18.15
CN1CCCN(C(=O)C2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004850321	0	32	0.0	-19.92	277.93	4.08	-15.84
CC1=CC=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850322	0	34	0.0	-12.26	275.68	3.43	-8.83
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC(C)=C1	REAL250004850323	0	37	0.0	-18.28	300.39	4.98	-13.30
CN1CCCN(C(=O)CCC2CCCC2)S1(=O)=O	REAL250004850324	0	40	0.0	-9.11	305.59	4.25	-4.86
CCOC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850325	0	38	0.0	-18.42	308.20	3.92	-14.50
CN1CCCN(C(=O)C2=CC=CC(F)=C2)S1(=O)=O	REAL250004850326	0	31	0.0	-11.16	263.43	2.99	-8.17
CN1CCCN(C(=O)CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004850327	0	34	0.0	-10.90	285.48	3.95	-6.95
CN1CCCN(C(=O)C2=CC=CS2)S1(=O)=O	REAL250004850328	0	28	0.0	-17.90	247.36	2.64	-15.26
CN1CCCN(C(=O)C2=CC=C(F)C=C2F)S1(=O)=O	REAL250004850329	0	31	0.0	-20.44	269.00	3.76	-16.68
CC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)C=C1C	REAL250004850330	0	40	0.0	-11.38	317.50	5.09	-6.29
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=NN1C	REAL250004850331	0	34	0.0	-15.55	278.58	1.16	-14.39
CCCC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1	REAL250004850332	0	37	0.0	-18.40	301.87	2.72	-15.68
CCCC1=NNC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850332	1	37	0.0	-16.66	299.83	2.67	-13.99
CC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850333	0	33	0.0	-17.86	272.98	3.31	-14.55
CN1CCCN(C(=O)C2=C3N=CC=CN3N=C2)S1(=O)=O	REAL250004850334	0	33	0.0	-21.85	281.39	1.81	-20.04
CCC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850335	0	37	0.0	-17.74	299.59	5.12	-12.62
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=C1	REAL250004850336	0	37	0.0	-12.29	298.33	4.14	-8.15
CN1CCCN(C(=O)CC2=CC=CC=C2F)S1(=O)=O	REAL250004850337	0	34	0.0	-12.99	284.48	3.92	-9.07
CC1=CC=CC=C1OCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850338	0	38	0.0	-12.47	308.06	4.52	-7.95
CC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850339	0	34	0.0	-11.99	278.42	3.59	-8.40
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C	REAL250004850340	0	37	0.0	-18.35	295.56	4.86	-13.49
CC(OC1=CC=CC=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850341	0	38	0.0	-12.17	300.16	4.24	-7.93
COC1=CC=CC(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850342	0	38	0.0	-12.44	308.58	3.19	-9.25
CN1CCCN(C(=O)CCC2CCCCC2)S1(=O)=O	REAL250004850343	0	43	0.0	-9.04	322.07	4.83	-4.21
CC1=NC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850344	0	33	0.0	-17.72	282.60	2.16	-15.56
CN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850345	0	31	0.0	-19.61	260.17	1.43	-18.18
CN1CCCN(C(=O)C2CC=CCC2)S1(=O)=O	REAL250004850346	0	35	0.0	-18.21	274.96	4.01	-14.20
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)O1	REAL250004850347	0	34	0.0	-13.07	280.18	2.66	-10.41
CC1=CC=CC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850348	0	38	0.0	-11.58	306.59	4.89	-6.69
CC1=CC=CC(OCC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850349	0	38	0.0	-12.53	309.40	4.48	-8.05
CN1CCCN(C(=O)C2=CC=C(Cl)S2)S1(=O)=O	REAL250004850350	0	28	0.0	-15.86	263.25	3.25	-12.61
CC1=CC=CC(C=CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850351	0	38	0.0	-11.30	310.44	5.02	-6.28
CC1=CC=CC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850352	0	37	0.0	-11.19	295.83	4.37	-6.82
CN1CCCN(C(=O)CN2C=CC=CC2=O)S1(=O)=O	REAL250004850353	0	34	0.0	-20.72	283.23	2.43	-18.29
CN1CCCN(C(=O)C2=CC=C3CCCC3=C2)S1(=O)=O	REAL250004850354	0	38	0.0	-18.32	302.49	5.56	-12.76
COCC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850355	0	38	0.0	-19.19	311.75	3.41	-15.78
CN1CCCN(C(=O)C2=CC=C(C(N)=O)C=C2)S1(=O)=O	REAL250004850356	0	35	0.0	-24.46	291.39	0.46	-24.00
CN1CCCN(C(=O)CSCC#N)S1(=O)=O	REAL250004850357	0	29	0.0	-15.30	262.93	2.01	-13.29
CN1CCCN(C(=O)C2=CC3=CC=CC=C3O2)S1(=O)=O	REAL250004850358	0	34	0.0	-16.47	285.46	4.44	-12.03
CC(CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850359	0	40	0.0	-10.06	314.73	5.09	-4.97
CN1C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850360	0	32	0.0	-13.81	257.40	2.38	-11.43
CC1=CC=C(C=CC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850361	0	38	0.0	-11.45	310.43	5.04	-6.41
COC(=O)NCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850362	0	32	0.0	-12.74	268.56	-2.07	-14.81
CSC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850363	0	31	0.0	-21.72	260.86	2.58	-19.14
CCSCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850364	0	34	0.0	-9.82	285.26	3.03	-6.79
CCC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850365	0	34	0.0	-16.66	281.88	3.66	-13.00
CN1CCCN(C(=O)C2=CC=CC(C(N)=O)=C2)S1(=O)=O	REAL250004850366	0	35	0.0	-29.09	292.18	0.44	-28.65
CN1CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1=O	REAL250004850367	0	38	0.0	-14.53	294.07	1.48	-13.05
CN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=CC1=O	REAL250004850368	0	34	0.0	-16.03	284.30	1.73	-14.30
CCC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1	REAL250004850369	0	34	0.0	-18.33	280.18	2.01	-16.32
CCC1=NNC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850369	1	34	0.0	-12.15	280.28	1.05	-11.10
CN1CCCN(C(=O)CCC2CCCO2)S1(=O)=O	REAL250004850370	0	38	0.0	-11.14	296.92	1.98	-9.16
CN1CCCN(C(=O)C2COCCO2)S1(=O)=O	REAL250004850371	0	33	0.0	-21.08	262.81	0.46	-20.62
CN1CCCN(C(=O)CCC(C)(F)F)S1(=O)=O	REAL250004850372	0	33	0.0	-11.06	274.00	2.55	-8.51
CN1CCCN(C(=O)COC2CCCCC2)S1(=O)=O	REAL250004850373	0	41	0.0	-11.21	315.54	3.93	-7.28
COCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850374	0	34	0.0	-10.84	275.05	0.70	-10.14
CCOCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850375	0	37	0.0	-10.75	296.91	1.67	-9.08
CC(C)OCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850376	0	37	0.0	-10.02	294.86	1.69	-8.33
COC(=O)N(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850377	0	35	0.0	-15.65	289.58	0.83	-14.82
CC1=CNC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850378	0	32	0.0	-13.85	264.75	1.50	-12.35
CN1CCCN(C(=O)C2=NOC3=C2CCCC3)S1(=O)=O	REAL250004850379	0	37	0.0	-16.23	294.38	4.20	-12.03
CN1CCCN(C(=O)C2=CC=C([N+](=O)[O-])N2)S1(=O)=O	REAL250004850380	0	31	0.0	-16.35	270.60	3.64	-12.71
CN1N=CC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850381	0	35	0.0	-13.03	291.75	2.00	-11.03
CN1CCCN(C(=O)COCC2CC2)S1(=O)=O	REAL250004850382	0	35	0.0	-11.63	285.31	2.85	-8.78
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850383	0	34	0.0	-18.15	278.14	4.36	-13.79
CN1CCCN(C(=O)CC2CCCC2)S1(=O)=O	REAL250004850384	0	37	0.0	-9.13	283.75	3.51	-5.62
CN1CCCN(C(=O)CC2=CSC=C2)S1(=O)=O	REAL250004850385	0	31	0.0	-10.36	269.05	2.83	-7.53
CN1CCCN(C(=O)C2=CC=CC(CC#N)=C2)S1(=O)=O	REAL250004850386	0	35	0.0	-23.29	299.44	4.82	-18.47
CCCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850387	0	39	0.0	-9.19	305.88	3.98	-5.21
CCOC(=O)NCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850388	0	38	0.0	-13.95	313.38	-0.48	-14.43
CC(=O)NCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850389	0	34	0.0	-16.36	280.69	-0.82	-17.18
CN1CCCN(C(=O)CC2CCCO2)S1(=O)=O	REAL250004850390	0	35	0.0	-11.84	275.65	1.78	-10.06
COCCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850391	0	35	0.0	-10.95	297.26	1.34	-9.61
CCOC1CC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850392	0	35	0.0	-12.44	284.20	2.64	-9.80
CC1=NC=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850393	0	32	0.0	-12.16	266.09	1.36	-10.80
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850394	0	31	0.0	-17.32	260.39	2.87	-14.45
C=CCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850395	0	32	0.0	-10.89	276.40	2.83	-8.06
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC=C1	REAL250004850396	0	31	0.0	-17.71	255.70	2.66	-15.05
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N1C	REAL250004850397	0	35	0.0	-13.78	275.55	2.84	-10.94
COCC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850398	0	35	0.0	-17.27	294.00	1.77	-15.50
CN1CCCN(C(=O)C2=CC=C3OCCC3=C2)S1(=O)=O	REAL250004850399	0	36	0.0	-18.85	293.53	3.53	-15.32
CN1CCCN(C(=O)C2=NNC(C3CC3)=C2)S1(=O)=O	REAL250004850400	0	35	0.0	-17.64	290.64	2.83	-14.81
CN1CCCN(C(=O)C2=CC(C3CC3)=NN2)S1(=O)=O	REAL250004850400	1	35	0.0	-12.06	287.98	1.85	-10.21
CC(CC(=O)N1CCCN(C)S1(=O)=O)CC(C)(C)C	REAL250004850401	0	45	0.0	-8.88	328.35	4.50	-4.38
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)N1C	REAL250004850402	0	38	0.0	-19.46	302.93	4.36	-15.10
CN1CCCN(C(=O)CCC2=CC=CO2)S1(=O)=O	REAL250004850403	0	34	0.0	-11.45	282.04	2.77	-8.68
CN1CCCN(C(=O)CCC2=CC=CS2)S1(=O)=O	REAL250004850404	0	34	0.0	-10.12	291.52	3.75	-6.37
CN1CCCN(C(=O)COCC2=CC=CC=C2)S1(=O)=O	REAL250004850405	0	38	0.0	-12.97	313.54	4.31	-8.66
CN1CCCN(C(=O)COC2CCCC2)S1(=O)=O	REAL250004850406	0	38	0.0	-11.37	298.58	3.31	-8.06
CCC(=O)NC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850407	0	37	0.0	-13.74	292.43	0.01	-13.73
CN1CCCN(C(=O)CCN2C=CC=N2)S1(=O)=O	REAL250004850408	0	34	0.0	-13.28	282.29	1.83	-11.45
CN(CC(=O)N1CCCN(C)S1(=O)=O)S(C)(=O)=O	REAL250004850409	0	35	0.0	-19.08	296.81	-1.69	-20.77
CC(=O)N(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850410	0	34	0.0	-17.48	276.10	0.88	-16.60
CC(C)SCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850411	0	34	0.0	-10.70	281.86	2.90	-7.80
CCCCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850412	0	37	0.0	-10.50	306.58	3.85	-6.65
CN1CCCN(C(=O)C2=CC(F)=CC=C2F)S1(=O)=O	REAL250004850413	0	31	0.0	-19.19	267.69	3.77	-15.42
CC1=CC(OCC(=O)N2CCCN(C)S2(=O)=O)=NO1	REAL250004850414	0	34	0.0	-15.25	287.82	0.76	-14.49
CN1CCCN(C(=O)CCN2C=CC=CC2=O)S1(=O)=O	REAL250004850415	0	37	0.0	-19.04	305.10	2.92	-16.12
CN1CCCN(C(=O)CCCCNC(N)=O)S1(=O)=O	REAL250004850416	0	39	0.0	-17.29	316.61	-2.03	-19.32
CSCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850417	0	31	0.0	-9.88	263.79	2.15	-7.73
CN1CCCN(C(=O)CSC(C)(C)C)S1(=O)=O	REAL250004850418	0	37	0.0	-10.63	298.46	3.38	-7.25
CC1=NOC(C)=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850419	0	36	0.0	-13.61	297.47	2.71	-10.90
CN1CCCN(C(=O)CNC(=O)C(C)(C)C)S1(=O)=O	REAL250004850420	0	40	0.0	-13.57	316.46	0.57	-13.00
CN1CCCN(C(=O)C2=C3NN=CC3=CC=C2)S1(=O)=O	REAL250004850421	0	34	0.0	-14.91	285.11	1.62	-13.29
CN1CCCN(C(=O)C2=CC=CC3=CNN=C32)S1(=O)=O	REAL250004850421	1	34	0.0	-21.95	284.81	1.65	-20.30
CN1CCCN(C(=O)C2CC2(Cl)Cl)S1(=O)=O	REAL250004850422	0	28	0.0	-9.59	263.63	2.59	-7.00
CCC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850423	0	34	0.0	-17.41	289.50	4.21	-13.20
CCN1C(C)=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004850424	0	41	0.0	-15.07	323.82	4.44	-10.63
CN1CCCN(C(=O)C2=CC=CC([N+](=O)[O-])=C2)S1(=O)=O	REAL250004850425	0	33	0.0	-13.23	285.21	3.59	-9.64
CCCCCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850426	0	45	0.0	-9.17	348.87	5.54	-3.63
COC1=CC=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850427	0	35	0.0	-15.03	286.40	2.37	-12.66
CCCCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850428	0	42	0.0	-9.17	327.38	4.76	-4.41
COC(C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850429	0	38	0.0	-23.52	307.80	4.07	-19.45
CN1CCCN(C(=O)CCCC2=CC=CC=C2)S1(=O)=O	REAL250004850430	0	40	0.0	-10.78	322.79	5.44	-5.34
CC(C)C1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1	REAL250004850431	0	37	0.0	-17.62	299.22	2.64	-14.98
CC(C)C1=NNC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850431	1	37	0.0	-11.99	299.11	1.59	-10.40
CN1CCCN(C(=O)C2=CN3C=CC=CC3=N2)S1(=O)=O	REAL250004850432	0	34	0.0	-19.52	284.31	5.02	-14.50
CCCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850433	0	34	0.0	-10.57	285.08	3.07	-7.50
CC(=CC(=O)N1CCCN(C)S1(=O)=O)C1CC1	REAL250004850434	0	35	0.0	-10.05	276.02	3.56	-6.49
COC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=N1	REAL250004850435	0	34	0.0	-11.92	282.41	-0.32	-12.24
CN1CCCN(C(=O)C2=CC=NC(Cl)=C2)S1(=O)=O	REAL250004850436	0	30	0.0	-19.30	269.40	2.33	-16.97
CN1CCCN(C(=O)C2=CNC(C(N)=O)=C2)S1(=O)=O	REAL250004850437	0	33	0.0	-23.18	278.23	-1.70	-24.88
CN1CCCN(C(=O)C2=CC=CC3=C2OCO3)S1(=O)=O	REAL250004850438	0	34	0.0	-15.11	284.50	1.62	-13.49
CN1CCCN(C(=O)C=C(C2CC2)C2CC2)S1(=O)=O	REAL250004850439	0	39	0.0	-10.09	304.94	4.89	-5.20
CC(=CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850440	0	38	0.0	-10.88	308.21	5.09	-5.79
CN1CCCN(C(=O)C=C2CCCC2)S1(=O)=O	REAL250004850441	0	35	0.0	-10.50	275.40	3.43	-7.07
CC1=NN(C)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850442	0	34	0.0	-12.32	272.57	1.33	-10.99
CCOC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850443	0	38	0.0	-12.85	308.35	3.14	-9.71
CN1C=C(CCC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850444	0	37	0.0	-14.19	304.11	2.44	-11.75
CN1CCCN(C(=O)C2=C(Cl)N=CS2)S1(=O)=O	REAL250004850445	0	27	0.0	-18.39	262.81	1.54	-16.85
CN1CCCN(C(=O)CCC2=NC=CS2)S1(=O)=O	REAL250004850446	0	33	0.0	-11.91	286.08	1.77	-10.14
CC(C)CCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850447	0	40	0.0	-10.42	324.15	4.36	-6.06
CCOC(CC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850448	0	37	0.0	-21.97	289.60	2.76	-19.21
CC(C)COC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850449	0	40	0.0	-22.07	314.06	3.59	-18.48
CCCC(C)=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850450	0	37	0.0	-9.69	291.09	3.65	-6.04
CC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850451	0	34	0.0	-11.00	291.18	3.80	-7.20
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)SC=C1	REAL250004850452	0	34	0.0	-17.82	287.80	4.01	-13.81
CN1CCCN(C(=O)CS(C)(=O)=O)S1(=O)=O	REAL250004850453	1	30	0.0	-20.66	261.41	-2.10	-22.76
CC(OCC1CC1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850454	0	38	0.0	-22.82	304.15	3.66	-19.16
CC(CC(=O)N1CCCN(C)S1(=O)=O)C1CC1	REAL250004850455	0	37	0.0	-8.95	287.95	3.69	-5.26
CC1CCCCC1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850456	0	43	0.0	-8.98	316.41	4.57	-4.41
CC(C)OCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850457	0	34	0.0	-11.46	273.91	2.00	-9.46
CN1CCCN(C(=O)CC(C2CC2)C2CC2)S1(=O)=O	REAL250004850458	0	41	0.0	-8.85	317.81	5.09	-3.76
CCC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850459	0	33	0.0	-18.10	283.72	2.29	-15.81
C=CCCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850460	0	35	0.0	-11.27	287.94	2.63	-8.64
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C(=O)N1	REAL250004850461	0	34	0.0	-23.36	278.88	1.87	-21.49
COCCOCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850462	0	38	0.0	-12.19	308.21	0.21	-11.98
CN1CCCN(C(=O)C2CNC(=O)C2)S1(=O)=O	REAL250004850463	0	32	0.0	-13.71	255.81	-1.60	-15.31
CCCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850464	0	34	0.0	-11.40	275.13	2.06	-9.34
CC(C)CCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850465	0	40	0.0	-11.23	314.20	3.36	-7.87
COCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850466	0	37	0.0	-10.36	296.55	1.48	-8.88
C=CCCOC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850467	0	38	0.0	-22.15	306.77	3.47	-18.68
CN1CCCN(C(=O)C2=CC=C3COCC3=C2)S1(=O)=O	REAL250004850468	0	36	0.0	-17.94	292.95	2.95	-14.99
CC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850469	0	30	0.0	-18.44	262.23	1.53	-16.91
CN1CCCN(C(=O)C=CC2=CSC=N2)S1(=O)=O	REAL250004850470	0	31	0.0	-15.17	275.48	1.56	-13.61
CN1N=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850471	0	31	0.0	-11.87	250.63	0.75	-11.12
CN1CCCN(C(=O)C2=CC=C(C(N)=O)N=C2)S1(=O)=O	REAL250004850472	0	34	0.0	-19.68	289.04	-1.35	-21.03
CN1C=C(CC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850473	0	34	0.0	-14.55	281.88	1.68	-12.87
CCN1N=C(C)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850474	0	37	0.0	-12.30	294.37	2.19	-10.11
CC1=CC=CC(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850475	0	37	0.0	-11.14	300.48	4.55	-6.59
CN1CCCN(C(=O)C2CCCCCC2)S1(=O)=O	REAL250004850476	0	40	0.0	-8.83	282.67	3.88	-4.95
COC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850477	0	34	0.0	-10.49	272.70	1.45	-9.04
CN1CCCN(C(=O)CC2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004850478	0	35	0.0	-12.54	299.92	4.28	-8.26
CN1CCCN(C(=O)C2=CC=CC(F)=C2F)S1(=O)=O	REAL250004850479	0	31	0.0	-13.56	269.72	3.05	-10.51
CC1CCCC(CC(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850480	0	43	0.0	-8.89	320.56	4.74	-4.15
CCCC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850481	0	39	0.0	-8.97	297.84	3.65	-5.32
CCSC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004850482	0	40	0.0	-10.70	310.26	3.91	-6.79
CC(C)CC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850483	0	42	0.0	-8.94	315.21	4.17	-4.77
CC1=CC=C(F)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850484	0	34	0.0	-21.59	284.05	4.37	-17.22
CN1CCCN(C(=O)CCN2CCCC2=O)S1(=O)=O	REAL250004850485	0	38	0.0	-17.13	305.94	1.92	-15.21
CC1=CC=C(C)C(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850486	0	40	0.0	-11.31	317.25	5.04	-6.27
CN1CCCN(C(=O)C2CCCOC2)S1(=O)=O	REAL250004850487	0	35	0.0	-10.65	266.11	0.87	-9.78
CN1CCCN(C(=O)C2=CSC=N2)S1(=O)=O	REAL250004850488	0	27	0.0	-17.97	240.70	1.57	-16.40
CN1CCCN(C(=O)CC2CC3CCC2C3)S1(=O)=O	REAL250004850489	0	41	0.0	-9.32	304.90	4.43	-4.89
CN1CCCN(C(=O)CCCN2C=CC=N2)S1(=O)=O	REAL250004850490	0	37	0.0	-15.12	303.79	2.62	-12.50
CCOCCOC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850491	0	41	0.0	-24.62	327.94	2.33	-22.29
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)N=CO1	REAL250004850492	0	30	0.0	-17.36	252.42	0.34	-17.02
CC1=CC=C(C(C)C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850493	0	40	0.0	-10.61	311.27	4.93	-5.68
CN1C=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C1=O	REAL250004850494	0	34	0.0	-24.63	284.68	1.68	-22.95
CN1CCCN(C(=O)C2CCC3=CC=CC=C32)S1(=O)=O	REAL250004850495	0	38	0.0	-11.26	297.25	4.88	-6.38
COC(=O)NCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850496	0	35	0.0	-14.21	291.51	-1.41	-15.62
CC1=CC=CC=C1CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850497	0	40	0.0	-10.53	316.64	5.13	-5.40
COC(=O)NCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850498	0	38	0.0	-13.94	313.01	-0.60	-14.54
CN1CCCN(C(=O)CC2=CCCCC2)S1(=O)=O	REAL250004850499	0	38	0.0	-9.74	294.96	4.11	-5.63
CN1CCCN(C(=O)CCCC(C)(C)C)S1(=O)=O	REAL250004850500	0	42	0.0	-9.16	318.11	4.10	-5.06
CCC(CC(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004850501	0	42	0.0	-8.86	306.52	3.82	-5.04
COCC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850502	0	34	0.0	-9.86	266.28	0.48	-9.38
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=C1F	REAL250004850503	0	34	0.0	-17.26	283.81	4.36	-12.90
CN1CCCN(C(=O)COCC2CCCO2)S1(=O)=O	REAL250004850504	0	39	0.0	-14.59	310.71	1.74	-12.85
CN1CCCN(C(=O)C2=COC3=CC=CC=C23)S1(=O)=O	REAL250004850505	0	34	0.0	-21.79	286.40	4.18	-17.61
CN1CCCN(C(=O)C2COC3=CC=CC=C32)S1(=O)=O	REAL250004850506	0	36	0.0	-24.09	295.28	3.56	-20.53
CN1CCCN(C(=O)C=CC2CCOCC2)S1(=O)=O	REAL250004850507	0	39	0.0	-10.90	306.64	2.28	-8.62
CN1CCCN(C(=O)CCCS(C)(=O)=O)S1(=O)=O	REAL250004850508	0	36	0.0	-21.12	305.02	-0.81	-21.93
CC1=NN(C)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850509	0	34	0.0	-13.99	281.35	1.26	-12.73
CSC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850510	0	32	0.0	-16.72	281.80	3.22	-13.50
CC(CC1=CC=CC=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850511	0	40	0.0	-17.89	317.69	5.72	-12.17
CCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850512	0	34	0.0	-14.84	280.81	1.50	-13.34
COC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850513	0	33	0.0	-12.57	277.07	-2.44	-15.01
CCCCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850514	0	37	0.0	-11.30	296.63	2.84	-8.46
CN1CCCN(C(=O)C2=CN3C=NN=C3C=C2)S1(=O)=O	REAL250004850515	0	33	0.0	-17.28	280.59	4.22	-13.06
CN1CCCN(C(=O)CC2CCOCC2)S1(=O)=O	REAL250004850516	0	38	0.0	-10.01	290.81	1.73	-8.28
CN1CCCN(C(=O)CCC2=CSC=N2)S1(=O)=O	REAL250004850517	0	33	0.0	-12.13	285.59	1.68	-10.45
CCNC(=O)CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850518	0	40	0.0	-17.02	322.48	0.81	-16.21
COC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=C1	REAL250004850519	0	38	0.0	-12.57	306.34	2.78	-9.79
CN1CCCN(C(=O)C2CC3=CC=CC=C32)S1(=O)=O	REAL250004850520	0	35	0.0	-11.67	280.79	4.40	-7.27
CC1CCCC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850521	0	40	0.0	-19.56	293.93	4.27	-15.29
CN1CCCN(C(=O)COC2CCOCC2)S1(=O)=O	REAL250004850522	0	39	0.0	-12.54	306.73	1.53	-11.01
CCCCC(CC)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850523	0	45	0.0	-8.81	333.43	4.94	-3.87
CN1CCCN(C(=O)C2CCSCC2)S1(=O)=O	REAL250004850524	0	35	0.0	-19.92	282.97	3.75	-16.17
CC(C)N1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850525	0	37	0.0	-19.03	299.59	3.41	-15.62
CC1CCC(CC(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850526	0	43	0.0	-8.91	320.57	4.74	-4.17
CC(CC1CCCC1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850527	0	43	0.0	-19.69	320.24	5.24	-14.45
CN1CCCN(C(=O)CCC2CCCCO2)S1(=O)=O	REAL250004850528	0	41	0.0	-10.74	315.90	2.78	-7.96
CC(OC1CCCC1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850529	0	41	0.0	-22.80	317.94	4.14	-18.66
CN1CCCN(C(=O)C2CC3CCC2O3)S1(=O)=O	REAL250004850530	0	36	0.0	-10.09	269.30	1.24	-8.85
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)N=NN1C	REAL250004850531	0	33	0.0	-17.12	271.42	1.00	-16.12
CC(C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CS1	REAL250004850532	0	34	0.0	-20.83	286.59	4.08	-16.75
CN1CCCN(C(=O)CCC(C)(C)C)S1(=O)=O	REAL250004850533	0	39	0.0	-9.11	296.62	3.33	-5.78
CC1=CC=CC(C(C)C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850534	0	40	0.0	-10.70	311.25	4.92	-5.78
CC(C(=O)N1CCCN(C)S1(=O)=O)C1=CSC=C1	REAL250004850535	0	34	0.0	-20.46	286.53	3.92	-16.54
CCOC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=N1	REAL250004850536	0	37	0.0	-11.81	304.26	0.61	-11.20
CCCCSCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850537	0	40	0.0	-9.57	328.25	4.61	-4.96
CN1CCCN(C(=O)C=CC2CCCCC2)S1(=O)=O	REAL250004850538	0	41	0.0	-9.79	315.69	4.68	-5.11
CSCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850539	0	37	0.0	-10.25	307.62	3.65	-6.60
CN1CCCN(C(=O)CC2CCOC2)S1(=O)=O	REAL250004850540	0	35	0.0	-10.69	274.84	0.98	-9.71
CC1CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850541	0	40	0.0	-19.62	293.87	4.29	-15.33
CN1CCCN(C(=O)C2=C3C=CC=CN3N=C2)S1(=O)=O	REAL250004850542	0	34	0.0	-18.14	285.53	2.70	-15.44
CN1CCCN(C(=O)C2CCCCCCC2)S1(=O)=O	REAL250004850543	0	43	0.0	-17.76	302.35	4.83	-12.93
CC(C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CO1	REAL250004850544	0	34	0.0	-12.26	273.76	2.83	-9.43
CC1=CC(F)=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850545	0	34	0.0	-16.52	285.48	4.40	-12.12
CC1CCC(CCC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850546	0	41	0.0	-11.22	318.18	2.75	-8.47
CCC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850547	0	39	0.0	-8.56	287.30	3.23	-5.33
CCCCCCC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850548	0	45	0.0	-9.07	337.57	5.11	-3.96
CN1CCCN(C(=O)CCC2CCOCC2)S1(=O)=O	REAL250004850549	0	41	0.0	-10.33	313.21	2.44	-7.89
CC1=CC=C(C(C)C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850550	0	37	0.0	-24.26	300.96	4.42	-19.84
CN1CCCN(C(=O)CCCC2CCCC2)S1(=O)=O	REAL250004850551	0	43	0.0	-9.17	327.09	5.02	-4.15
CN1N=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C1CC1	REAL250004850552	0	38	0.0	-19.59	309.88	4.04	-15.55
CCCCCC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850553	0	45	0.0	-8.88	340.84	5.21	-3.67
CC(C(=O)N1CCCN(C)S1(=O)=O)C1CCCC1	REAL250004850554	0	40	0.0	-19.64	303.50	4.60	-15.04
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C(F)=C1	REAL250004850555	0	34	0.0	-13.45	284.98	3.61	-9.84
CC1=CSC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850556	0	31	0.0	-11.36	268.85	2.53	-8.83
CN1CCCN(C(=O)C2=CC=C(C#N)S2)S1(=O)=O	REAL250004850557	0	29	0.0	-18.03	267.87	3.21	-14.82
CC1=CC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850558	0	34	0.0	-17.26	278.09	3.37	-13.89
CN1CCCN(C(=O)CCC2CCC2)S1(=O)=O	REAL250004850559	0	37	0.0	-9.24	289.62	3.71	-5.53
C=CCOCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850560	0	38	0.0	-10.93	309.81	2.24	-8.69
CN1CCCN(C(=O)CCC(F)(F)F)S1(=O)=O	REAL250004850561	0	30	0.0	-9.60	259.51	2.03	-7.57
CN1CCCN(C(=O)CC2CCCCCC2)S1(=O)=O	REAL250004850562	0	43	0.0	-9.00	312.08	4.50	-4.50
CC(C(=O)N1CCCN(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004850563	0	37	0.0	-26.16	299.94	2.70	-23.46
CN1CCCN(C(=O)CCC2=COC=C2)S1(=O)=O	REAL250004850564	0	34	0.0	-11.72	282.03	2.61	-9.11
CN1CCCN(C(=O)CCC2CCCOC2)S1(=O)=O	REAL250004850565	0	41	0.0	-10.28	313.13	2.45	-7.83
CC1=CC=CN=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850566	0	33	0.0	-16.28	272.52	1.72	-14.56
CN1CCCN(C(=O)C2C(C)(C)C2(C)C)S1(=O)=O	REAL250004850567	0	40	0.0	-9.02	299.04	3.91	-5.11
CCOCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850568	0	34	0.0	-10.08	274.59	0.94	-9.14
CN1CCCN(C(=O)CCC2CCOC2)S1(=O)=O	REAL250004850569	0	38	0.0	-11.01	295.37	1.64	-9.37
CN1CCCN(C(=O)C2=CC(C#N)=CS2)S1(=O)=O	REAL250004850570	0	29	0.0	-21.48	266.46	3.05	-18.43
COC1=CSC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850571	0	32	0.0	-18.65	275.92	1.98	-16.67
CC(C)CCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850572	0	45	0.0	-9.16	344.94	5.26	-3.90
CC1=CC=C(CCC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850573	0	37	0.0	-11.81	303.96	3.59	-8.22
COC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850574	0	34	0.0	-17.29	281.14	1.55	-15.74
CN1CCCN(C(=O)COC2CCOC2)S1(=O)=O	REAL250004850575	0	36	0.0	-13.76	289.09	0.72	-13.04
CN1CCCN(C(=O)C2CC23CCCC3)S1(=O)=O	REAL250004850576	0	38	0.0	-9.62	292.97	4.07	-5.55
CN1CCCN(C(=O)C2CC(F)(F)C2)S1(=O)=O	REAL250004850577	0	31	0.0	-9.36	257.52	2.29	-7.07
CN1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850578	0	32	0.0	-14.53	264.90	2.67	-11.86
CN1CCCN(C(=O)CC2CCCCO2)S1(=O)=O	REAL250004850579	0	38	0.0	-11.35	293.76	2.74	-8.61
COCC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850580	0	37	0.0	-10.30	291.05	1.34	-8.96
CC(C)N1N=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850581	0	37	0.0	-11.78	292.57	2.32	-9.46
CN1CCCN(C(=O)CC2=CC=CN=C2)S1(=O)=O	REAL250004850582	0	33	0.0	-12.66	273.90	2.10	-10.56
CN1CCCN(C(=O)C2CCC(C)(C)CC2)S1(=O)=O	REAL250004850583	0	43	0.0	-9.06	309.06	4.12	-4.94
CN1CCCN(C(=O)C2CCNC(=O)C2)S1(=O)=O	REAL250004850584	0	35	0.0	-15.60	273.53	-0.63	-16.23
CC1=NOC(CCC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850585	0	35	0.0	-12.52	292.86	0.25	-12.27
CCC1(C)CC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850586	0	37	0.0	-9.55	284.30	3.44	-6.11
CN1CCCN(C(=O)C2CC23CCC3)S1(=O)=O	REAL250004850587	0	35	0.0	-10.09	277.62	3.48	-6.61
CC(C)C1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850588	0	39	0.0	-16.98	311.53	4.54	-12.44
CCC(CC)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850589	0	39	0.0	-8.99	290.48	3.39	-5.60
CN1CCCN(C(=O)C2=CN=CC(F)=C2)S1(=O)=O	REAL250004850590	0	30	0.0	-10.71	256.58	1.13	-9.58
CCC(=CC(=O)N1CCCN(C)S1(=O)=O)CC	REAL250004850591	0	37	0.0	-9.52	287.49	3.57	-5.95
CC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850592	0	33	0.0	-13.09	271.60	1.72	-11.37
CC1CCC(CC(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850593	0	40	0.0	-8.97	303.64	4.11	-4.86
CC1CCC(=CC(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850594	0	38	0.0	-10.15	294.77	4.00	-6.15
CN1CCCN(C(=O)C2CCSC2)S1(=O)=O	REAL250004850595	0	32	0.0	-18.70	264.21	3.12	-15.58
CN1CCCN(C(=O)CCC2=NN=CN2)S1(=O)=O	REAL250004850596	0	33	0.0	-17.67	275.29	2.07	-15.60
CN1CCCN(C(=O)CCC2=NNC=N2)S1(=O)=O	REAL250004850596	1	33	0.0	-15.93	275.90	1.67	-14.26
CN1CCCN(C(=O)CC2CCSCC2)S1(=O)=O	REAL250004850597	0	38	0.0	-9.62	299.62	3.80	-5.82
CCOC(CC(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004850598	0	43	0.0	-9.83	326.94	3.66	-6.17
CN1CCCN(C(=O)CN2C=C(C3CC3)N=N2)S1(=O)=O	REAL250004850599	0	37	0.0	-17.90	305.02	2.04	-15.86
CC1=C(C)OC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850600	0	34	0.0	-17.39	279.99	3.48	-13.91
COC(=O)CC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850601	0	36	0.0	-11.98	284.71	2.02	-9.96
C=CCC(CC=C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850602	0	38	0.0	-9.58	297.69	3.93	-5.65
CSC=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850603	0	29	0.0	-11.24	254.29	1.67	-9.57
CCC1CCC(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850604	0	38	0.0	-23.47	297.40	3.27	-20.20
CC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1F	REAL250004850605	0	34	0.0	-13.56	283.85	3.63	-9.93
CCN1N=CC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850606	0	38	0.0	-12.64	312.91	2.81	-9.83
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1	REAL250004850607	0	33	0.0	-17.71	272.83	3.37	-14.34
CC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850608	0	34	0.0	-12.76	281.80	2.85	-9.91
CCCC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004850609	0	42	0.0	-8.61	306.52	4.13	-4.48
CC(C)N1C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850610	0	38	0.0	-13.33	300.92	3.87	-9.46
COC1=NC=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850611	0	34	0.0	-14.84	284.87	-0.30	-15.14
CCOC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850612	0	37	0.0	-16.76	306.13	1.24	-15.52
CN(CC(=O)N1CCCN(C)S1(=O)=O)C(=O)C1CC1	REAL250004850613	0	38	0.0	-15.92	307.39	2.41	-13.51
CN1CCCN(C(=O)CC2(C)CCCCC2)S1(=O)=O	REAL250004850614	0	43	0.0	-8.68	307.35	4.34	-4.34
CN1CCCN(C(=O)C2SCCS2)S1(=O)=O	REAL250004850615	0	30	0.0	-13.15	259.74	2.47	-10.68
CC(C(=O)N1CCCN(C)S1(=O)=O)C1CCOCC1	REAL250004850616	0	41	0.0	-9.77	300.34	2.05	-7.72
CN1CCCN(C(=O)CC2=CC=CO2)S1(=O)=O	REAL250004850617	0	31	0.0	-12.47	259.88	2.02	-10.45
CN1CCCN(C(=O)C2CSCCS2)S1(=O)=O	REAL250004850618	0	33	0.0	-10.51	280.74	2.99	-7.52
CSC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850619	0	34	0.0	-10.51	280.44	2.67	-7.84
CCCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850620	0	36	0.0	-16.89	298.27	2.21	-14.68
CC1=CC(F)=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850621	0	34	0.0	-10.99	283.33	3.53	-7.46
CCC(SC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850622	0	34	0.0	-21.58	277.60	3.14	-18.44
CN1CCCN(C(=O)COC2(C)CCC2)S1(=O)=O	REAL250004850623	0	38	0.0	-11.75	296.75	3.09	-8.66
CN1CCCN(C(=O)C2CCCCO2)S1(=O)=O	REAL250004850624	0	35	0.0	-11.65	266.76	2.18	-9.47
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)CCC1	REAL250004850625	0	35	0.0	-10.55	275.28	3.29	-7.26
CN1CCCN(C(=O)C2=CC=C(C(N)=O)O2)S1(=O)=O	REAL250004850626	0	32	0.0	-19.05	277.11	-1.09	-20.14
CC(C)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850627	0	39	0.0	-11.90	312.00	3.02	-8.88
CCC(C)OCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850628	0	37	0.0	-11.36	294.67	2.81	-8.55
CN1CCCN(C(=O)C2=C3CCCCN3N=C2)S1(=O)=O	REAL250004850629	0	38	0.0	-18.67	300.26	3.08	-15.59
CC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)S1	REAL250004850630	0	33	0.0	-16.63	279.80	2.94	-13.69
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)SC=N1	REAL250004850631	0	33	0.0	-17.74	288.65	2.40	-15.34
CC(=O)C1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850632	0	36	0.0	-20.71	295.46	3.98	-16.73
CC(=O)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850633	0	36	0.0	-19.89	294.59	4.00	-15.89
CC1=CC=NC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850634	0	37	0.0	-12.98	301.75	3.12	-9.86
CN1CCCN(C(=O)C2=CC=NC(C3CC3)=C2)S1(=O)=O	REAL250004850635	0	37	0.0	-12.17	301.70	3.21	-8.96
CN1CCCN(C(=O)C2CCCCS2)S1(=O)=O	REAL250004850636	0	35	0.0	-18.37	282.91	3.93	-14.44
CC1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850637	0	37	0.0	-9.56	276.86	3.33	-6.23
CCC(C)CCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850638	0	45	0.0	-9.15	341.68	5.14	-4.01
COCCCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850639	0	38	0.0	-13.05	308.81	1.13	-11.92
CCCCCC(CC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850640	0	45	0.0	-9.31	335.50	5.11	-4.20
CN1CCCN(C(=O)C2=CC=CC(Cl)=N2)S1(=O)=O	REAL250004850641	0	30	0.0	-16.15	268.26	3.13	-13.02
CC1CC(C(=O)N2CCCN(C)S2(=O)=O)CCC1=O	REAL250004850642	0	39	0.0	-11.36	294.07	2.75	-8.61
CN1CCCN(C(=O)C2=NN(C(F)F)C=C2)S1(=O)=O	REAL250004850643	0	31	0.0	-19.73	272.01	2.20	-17.53
CN1CCCN(C(=O)COC(C)(C)C)S1(=O)=O	REAL250004850644	0	37	0.0	-11.50	287.94	2.39	-9.11
COCCCC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850645	0	40	0.0	-10.15	306.75	1.84	-8.31
CN(CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850646	0	39	0.0	-11.82	309.62	4.04	-7.78
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC(=O)N1	REAL250004850647	0	34	0.0	-19.85	285.50	0.47	-19.38
CCCC(CCC)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850648	0	45	0.0	-8.86	337.28	5.03	-3.83
CN1CCCN(C(=O)CCCC(F)(F)F)S1(=O)=O	REAL250004850649	0	33	0.0	-10.92	281.01	2.80	-8.12
CCCC(=CC(=O)N1CCCN(C)S1(=O)=O)CCC	REAL250004850650	0	43	0.0	-9.31	330.49	5.11	-4.20
CC1CC(=O)CCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850651	0	39	0.0	-11.47	295.32	2.94	-8.53
CN1CCCN(C(=O)C=C2CCSCC2)S1(=O)=O	REAL250004850652	0	36	0.0	-10.06	290.71	3.57	-6.49
CSC(C)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850653	0	37	0.0	-10.42	302.36	3.41	-7.01
C#CCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850654	0	35	0.0	-10.52	290.16	3.71	-6.81
CC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=N1	REAL250004850655	0	35	0.0	-12.66	287.92	1.31	-11.35
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC=N1	REAL250004850656	0	30	0.0	-18.31	251.05	-0.77	-19.08
CC1=NC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850657	0	33	0.0	-17.50	272.85	-0.03	-17.53
CN1C=NN(CC(=O)N2CCCN(C)S2(=O)=O)C1=O	REAL250004850658	0	34	0.0	-21.17	287.67	2.27	-18.90
CC1=CC=CC(C)=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850659	0	40	0.0	-11.25	313.16	4.90	-6.35
CCC1=NN(C)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850660	0	37	0.0	-13.74	302.09	2.02	-11.72
COCC(=O)N(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850661	0	38	0.0	-20.17	309.95	1.09	-19.08
CN1CCCN(C(=O)CCC2=CC=CN=C2)S1(=O)=O	REAL250004850662	0	36	0.0	-12.19	296.14	2.87	-9.32
CN1CCCN(C(=O)C2CCCC(C)(C)C2)S1(=O)=O	REAL250004850663	0	43	0.0	-18.75	316.78	4.96	-13.79
CN1CCCN(C(=O)C2=CC3=CN=CN3C=C2)S1(=O)=O	REAL250004850664	0	34	0.0	-16.18	286.60	4.38	-11.80
COC(=O)N[C@@H](C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850665	0	35	0.0	-12.54	282.67	-1.36	-13.90
CC(C(=O)N1CCCN(C)S1(=O)=O)=C1CCCC1	REAL250004850666	0	38	0.0	-10.70	293.88	3.83	-6.87
CN1CCCN(C(=O)CCC2=CC=NC=C2)S1(=O)=O	REAL250004850667	0	36	0.0	-11.90	296.17	2.89	-9.01
CN1CCCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004850668	0	36	0.0	-12.59	295.48	2.88	-9.71
C#CCOCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850669	0	33	0.0	-11.76	280.37	1.49	-10.27
C=C(C)C(CC(=O)N1CCCN(C)S1(=O)=O)OCC	REAL250004850670	0	41	0.0	-10.59	327.53	3.59	-7.00
CCC(CC)C(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850671	0	42	0.0	-8.89	299.75	3.71	-5.18
CC1CC(C(=O)N2CCCN(C)S2(=O)=O)CCO1	REAL250004850672	0	38	0.0	-21.01	294.15	2.36	-18.65
CC1CCC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850673	0	37	0.0	-19.27	285.57	4.06	-15.21
CC1=C(C=CC(=O)N2CCCN(C)S2(=O)=O)C=NN1C	REAL250004850674	0	38	0.0	-15.68	310.88	2.64	-13.04
CCC1=CC=C(C=CC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850675	0	38	0.0	-13.77	315.11	4.16	-9.61
CN1CCCN(C(=O)C2=CC=[N+]([O-])C=C2)S1(=O)=O	REAL250004850676	0	31	0.0	-27.60	263.56	2.29	-25.31
CN(C)C1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=N1	REAL250004850677	0	38	0.0	-18.98	306.88	3.41	-15.57
CN1CCCN(C(=O)C2=CC=C3N=CNC3=N2)S1(=O)=O	REAL250004850678	0	33	0.0	-20.57	276.96	3.38	-17.19
CN1CCCN(C(=O)C2=CC=C3N=CN=C3N2)S1(=O)=O	REAL250004850678	1	33	0.0	-17.41	280.90	1.86	-15.55
CN1CCCN(C(=O)C2=CC3=NNN=C3N=C2)S1(=O)=O	REAL250004850679	0	32	0.0	-19.58	272.75	0.21	-19.37
CN1CCCN(C(=O)C2=CN=CN=C2)S1(=O)=O	REAL250004850680	0	29	0.0	-17.06	246.22	1.64	-15.42
CN(C)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1	REAL250004850681	0	38	0.0	-18.94	302.56	3.01	-15.93
CC1=NC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1C	REAL250004850682	0	38	0.0	-16.76	307.17	0.89	-15.87
CN1CCCN(C(=O)C2CC23CCOC3)S1(=O)=O	REAL250004850683	0	36	0.0	-10.75	282.44	1.46	-9.29
CN1CCCN(C(=O)C2=CCOCC2)S1(=O)=O	REAL250004850684	0	33	0.0	-10.98	265.47	0.76	-10.22
CCC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850685	0	40	0.0	-10.84	321.96	5.33	-5.51
CC#CCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850686	0	35	0.0	-11.57	290.49	3.89	-7.68
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC(C2CC2)=N1	REAL250004850687	0	37	0.0	-16.50	304.31	1.68	-14.82
CC(CCC(C)(C)C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850688	0	45	0.0	-9.00	328.32	4.45	-4.55
CN1CCCN(C(=O)C2C=CCCC2)S1(=O)=O	REAL250004850689	0	35	0.0	-18.03	274.53	3.99	-14.04
CN1CCCN(C(=O)CN2CCOCC2)S1(=O)=O	REAL250004850690	0	37	0.0	-10.73	285.46	-1.20	-11.93
CCC(C(=O)N1CCCN(C)S1(=O)=O)N(CC)CC	REAL250004850691	1	44	0.0	-19.19	314.62	2.06	-17.13
CN1CCCN(C(=O)C2=COC(C(N)=O)=C2)S1(=O)=O	REAL250004850692	0	32	0.0	-26.31	276.66	-1.41	-27.72
CN1CCCN(C(=O)C2CC3(CC(C#N)C3)C2)S1(=O)=O	REAL250004850693	0	39	0.0	-13.42	311.75	4.44	-8.98
CN1CCCN(C(=O)C2=CC=C3C=CNC3=N2)S1(=O)=O	REAL250004850694	0	34	0.0	-19.19	282.61	3.78	-15.41
CC1=NSC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850695	0	30	0.0	-17.20	260.34	1.95	-15.25
CCC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1C	REAL250004850696	0	37	0.0	-19.77	300.23	3.26	-16.51
CN1CCOCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850697	0	37	0.0	-11.76	281.55	-1.37	-13.13
C#CCCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850698	0	38	0.0	-11.03	311.66	4.49	-6.54
CC1CC(C)CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850699	0	43	0.0	-18.92	324.13	5.28	-13.64
CN1CCCN(C(=O)C2CCC(C)(C)C2)S1(=O)=O	REAL250004850700	0	40	0.0	-9.03	298.46	3.86	-5.17
CCCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850701	0	37	0.0	-12.75	302.39	2.27	-10.48
COC(C)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850702	0	37	0.0	-10.41	294.60	1.48	-8.93
C[C@H](C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850703	0	37	0.0	-20.94	294.64	4.88	-16.06
C[C@@H](C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850704	0	37	0.0	-10.70	289.52	4.21	-6.49
CCC1CC(C(=O)N2CCCN(C)S2(=O)=O)CCO1	REAL250004850705	0	41	0.0	-20.45	306.87	2.91	-17.54
CCC(C)C(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850706	0	39	0.0	-8.91	285.65	3.20	-5.71
CC(C)OCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850707	0	40	0.0	-10.70	317.18	2.41	-8.29
CN1CCCN(C(=O)C2CC3=CC=CC=C3C2)S1(=O)=O	REAL250004850708	0	38	0.0	-19.49	300.78	5.52	-13.97
COC1(CC(=O)N2CCCN(C)S2(=O)=O)CCC1	REAL250004850709	0	38	0.0	-11.09	294.44	2.85	-8.24
CC1OCCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850710	0	38	0.0	-18.12	291.87	2.31	-15.81
CC(=O)C(C)(C)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850711	0	41	0.0	-14.94	315.86	3.09	-11.85
CN1CCCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004850712	0	36	0.0	-12.59	295.48	2.88	-9.71
CN1CCCN(C(=O)C2=CC(Cl)=CS2)S1(=O)=O	REAL250004850713	0	28	0.0	-17.61	262.30	3.17	-14.44
CN1CCCN(C(=O)CCC2=CC=NC=N2)S1(=O)=O	REAL250004850714	0	35	0.0	-12.96	290.45	2.68	-10.28
CN1CCCN(C(=O)C2=CSC(Cl)=C2)S1(=O)=O	REAL250004850715	0	28	0.0	-10.48	262.26	2.52	-7.96
COC1CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850716	0	41	0.0	-23.60	305.43	2.67	-20.93
CCN1C=C(CC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850717	0	37	0.0	-14.34	303.42	2.54	-11.80
CC(C)N1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850718	0	37	0.0	-14.23	299.46	2.01	-12.22
CCC1=CC=CC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850719	0	40	0.0	-11.00	314.75	5.01	-5.99
CN1CCCN(C(=O)C=CC2=CC=CN2)S1(=O)=O	REAL250004850720	0	33	0.0	-12.07	274.18	2.27	-9.80
CC(=O)N1CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850721	0	35	0.0	-13.98	285.25	0.58	-13.40
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CO1	REAL250004850722	0	31	0.0	-20.47	260.40	2.61	-17.86
CN1CCCN(C(=O)CC2=NNC=C2)S1(=O)=O	REAL250004850723	0	31	0.0	-15.34	258.14	0.34	-15.00
CN1CCCN(C(=O)CC2=CC=NN2)S1(=O)=O	REAL250004850723	1	31	0.0	-12.76	258.96	0.22	-12.54
CC[C@H]1CC[C@H](C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850724	0	43	0.0	-18.86	321.17	5.25	-13.61
CC(C)C1(C)CC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850725	0	40	0.0	-9.43	299.05	3.87	-5.56
COC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1C	REAL250004850726	0	35	0.0	-19.61	283.26	0.37	-19.24
CC1CC(C(=O)N2CCCN(C)S2(=O)=O)CO1	REAL250004850727	0	35	0.0	-10.27	270.38	1.01	-9.26
CC(C)C(F)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850728	0	33	0.0	-9.51	260.76	2.32	-7.19
CCN1N=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850729	0	34	0.0	-11.83	272.43	1.61	-10.22
CN1CCCN(C(=O)C2=CCCCCC2)S1(=O)=O	REAL250004850730	0	38	0.0	-10.05	290.63	3.69	-6.36
CN1CCCN(C(=O)CC2=COC=C2)S1(=O)=O	REAL250004850731	0	31	0.0	-12.05	259.80	1.85	-10.20
CN1CCCN(C(=O)CCN2C=CN=N2)S1(=O)=O	REAL250004850732	0	33	0.0	-16.02	276.09	0.60	-15.42
CN1CCC(C(=O)N2CCCN(C)S2(=O)=O)C1=O	REAL250004850733	0	35	0.0	-16.56	273.31	2.28	-14.28
CN1CCCN(C(=O)C2CCCC2(C)C)S1(=O)=O	REAL250004850734	0	40	0.0	-8.96	284.40	4.01	-4.95
CC(=O)CC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850735	0	41	0.0	-13.15	308.49	3.34	-9.81
CN1CCCN(C(=O)C2=C3C=NC=CN3N=C2)S1(=O)=O	REAL250004850736	0	33	0.0	-20.62	280.64	1.66	-18.96
CCOC1CC(CC(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850737	0	41	0.0	-11.40	322.10	2.90	-8.50
CN1N=CC=C1CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850738	0	37	0.0	-13.25	301.56	2.19	-11.06
CN1CCCN(C(=O)C2(F)CCCC2)S1(=O)=O	REAL250004850739	0	34	0.0	-16.79	265.75	3.29	-13.50
CCC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=CO1	REAL250004850740	0	33	0.0	-16.52	276.31	1.03	-15.49
CCOC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=CO1	REAL250004850741	0	34	0.0	-15.26	287.60	-0.11	-15.37
CN1CCCN(C(=O)CC2C=CCCC2)S1(=O)=O	REAL250004850742	0	38	0.0	-9.67	291.69	3.99	-5.68
CC(=O)CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850743	0	35	0.0	-15.46	286.08	2.33	-13.13
CC1CCCC1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850744	0	40	0.0	-9.14	303.73	4.06	-5.08
CC(C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850745	0	37	0.0	-20.80	295.11	4.90	-15.90
CN1CCCN(C(=O)C2=CC=NC=N2)S1(=O)=O	REAL250004850746	0	29	0.0	-16.23	246.62	2.58	-13.65
CC1=CC(C)=NC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850747	0	36	0.0	-17.68	294.50	3.97	-13.71
CN1CCCN(C(=O)C2CCC(F)C2)S1(=O)=O	REAL250004850748	0	34	0.0	-22.10	271.00	3.50	-18.60
CC1=C(C#N)C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850749	0	35	0.0	-12.26	294.65	3.73	-8.53
CN1CCCN(C(=O)C2CCCC(F)(F)C2)S1(=O)=O	REAL250004850750	0	37	0.0	-18.75	293.57	4.19	-14.56
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C#N	REAL250004850751	0	35	0.0	-12.06	295.34	3.83	-8.23
CC1CC(C)C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850752	0	38	0.0	-11.36	295.15	2.48	-8.88
CN1CCCN(C(=O)COC2=CSC=C2)S1(=O)=O	REAL250004850753	0	32	0.0	-11.94	278.81	2.78	-9.16
CN1CCCN(C(=O)[C@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004850754	0	31	0.0	-11.81	265.78	2.51	-9.30
CCCCC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850755	0	39	0.0	-9.11	294.57	3.55	-5.56
CN1N=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850756	0	30	0.0	-13.66	246.99	-0.84	-14.50
CN1CCCN(C(=O)C2CCCOCC2)S1(=O)=O	REAL250004850757	0	38	0.0	-19.73	285.78	2.12	-17.61
COC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850758	0	37	0.0	-11.04	282.16	2.01	-9.03
CN1CCCN(C(=O)C2=NC=CS2)S1(=O)=O	REAL250004850759	0	27	0.0	-16.12	241.50	1.71	-14.41
CC1=C(C)SC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850760	0	33	0.0	-21.13	282.83	2.04	-19.09
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=C(C#N)O1	REAL250004850761	0	32	0.0	-12.03	279.11	2.35	-9.68
CN1CCCN(C(=O)CC2CCC(F)(F)C2)S1(=O)=O	REAL250004850762	0	37	0.0	-11.10	296.18	3.67	-7.43
CN1CCCN(C(=O)CC(C)(C)C#N)S1(=O)=O	REAL250004850763	0	34	0.0	-10.60	272.36	2.36	-8.24
CN1CCCN(C(=O)C2CCC(F)(F)C2)S1(=O)=O	REAL250004850764	0	34	0.0	-24.17	277.10	3.63	-20.54
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CO1	REAL250004850765	0	34	0.0	-17.77	279.78	3.32	-14.45
CN1CCCN(C(=O)C2=COC(C3CCC3)=N2)S1(=O)=O	REAL250004850766	0	37	0.0	-15.97	301.04	2.33	-13.64
CN1CCCN(C(=O)CC2CCCOC2)S1(=O)=O	REAL250004850767	0	38	0.0	-10.66	290.72	1.75	-8.91
CN1CCCN(C(=O)CCC2=CN=CC=N2)S1(=O)=O	REAL250004850768	0	35	0.0	-13.09	290.26	1.02	-12.07
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CN1C	REAL250004850769	0	35	0.0	-20.45	283.64	3.80	-16.65
CC1COCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850770	0	38	0.0	-9.89	282.49	1.40	-8.49
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NS1	REAL250004850771	0	30	0.0	-16.50	262.76	2.56	-13.94
CCC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850772	0	36	0.0	-12.91	294.77	2.47	-10.44
CN1CCCN(C(=O)C2=CC=C(Cl)N=C2)S1(=O)=O	REAL250004850773	0	30	0.0	-12.39	268.70	1.48	-10.91
CN(C)C1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850774	0	39	0.0	-19.86	305.97	3.97	-15.89
CN1CCCN(C(=O)C2=COC(C3CC3)=N2)S1(=O)=O	REAL250004850775	0	34	0.0	-16.11	286.29	1.84	-14.27
CC(=O)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850776	0	33	0.0	-17.47	283.68	2.78	-14.69
CC1=CC(=O)N(CC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850777	0	37	0.0	-20.92	304.76	3.09	-17.83
CN1CCCN(C(=O)CCOCC(F)F)S1(=O)=O	REAL250004850778	0	34	0.0	-13.85	287.60	1.26	-12.59
CC1C(=O)CCC1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850779	0	39	0.0	-11.35	301.54	3.02	-8.33
CN1CCCN(C(=O)C2CC3=CC=C(F)C=C32)S1(=O)=O	REAL250004850780	0	35	0.0	-12.40	287.35	4.48	-7.92
CN1CCCN(C(=O)CCC(F)F)S1(=O)=O	REAL250004850781	0	30	0.0	-10.79	254.04	1.90	-8.89
CN1CCCN(C(=O)CC2OCCCO2)S1(=O)=O	REAL250004850782	0	36	0.0	-12.12	284.97	1.22	-10.90
CN1CCCN(C(=O)CC2OCCO2)S1(=O)=O	REAL250004850783	0	33	0.0	-12.37	267.05	0.32	-12.05
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=N1	REAL250004850784	0	33	0.0	-18.34	273.36	2.50	-15.84
CN1N=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C#N	REAL250004850785	0	32	0.0	-12.63	280.02	0.87	-11.76
CN1C=CC(C=CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850786	0	36	0.0	-15.15	297.82	4.09	-11.06
CCC(C)C(OC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850787	0	40	0.0	-11.24	300.42	2.76	-8.48
COC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850788	0	33	0.0	-11.73	276.47	-0.72	-12.45
CN1CCCN(C(=O)C[C@H]2CCOC2)S1(=O)=O	REAL250004850789	0	35	0.0	-10.65	274.08	1.00	-9.65
CN1CCCN(C(=O)C2=C(Cl)OC=C2)S1(=O)=O	REAL250004850790	0	28	0.0	-19.67	254.15	2.36	-17.31
COC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)N=C1	REAL250004850791	0	37	0.0	-14.29	302.15	1.54	-12.75
CCC(C)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850792	0	39	0.0	-9.11	298.68	3.58	-5.53
CN1CCCN(C(=O)C2=C3CCCC3=CO2)S1(=O)=O	REAL250004850793	0	35	0.0	-18.60	283.90	3.98	-14.62
CCC1OCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850794	0	38	0.0	-19.50	296.08	2.38	-17.12
CN1C(=O)CCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850795	0	35	0.0	-15.05	280.16	1.27	-13.78
CN1CCCN(C(=O)CCCCC(C)(C)C)S1(=O)=O	REAL250004850796	0	45	0.0	-9.05	339.61	4.88	-4.17
CN1CCCN(C(=O)CCCOC(C)(C)C)S1(=O)=O	REAL250004850797	0	43	0.0	-10.71	331.21	2.81	-7.90
CN1CCCN(C(=O)C2CC(C)(C)C2)S1(=O)=O	REAL250004850798	0	37	0.0	-9.27	278.08	2.98	-6.29
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CS1	REAL250004850799	0	31	0.0	-18.31	269.43	3.52	-14.79
CC1=COC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004850800	0	34	0.0	-17.68	277.54	3.22	-14.46
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004850801	0	38	0.0	-10.60	308.30	5.12	-5.48
CN1CCCN(C(=O)COC(F)F)S1(=O)=O	REAL250004850802	0	28	0.0	-12.35	243.38	0.66	-11.69
CN1CCCN(C(=O)C2=C(Cl)C=CS2)S1(=O)=O	REAL250004850803	0	28	0.0	-19.08	261.82	3.18	-15.90
CCCC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=CO1	REAL250004850804	0	36	0.0	-16.11	297.81	1.79	-14.32
CN1CCCN(C(=O)C2=COC(CC3CC3)=N2)S1(=O)=O	REAL250004850805	0	37	0.0	-16.24	307.92	2.57	-13.67
CN1N=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850806	0	30	0.0	-17.53	253.65	0.43	-17.10
CN1CCCN(C(=O)C2=CN3C=NC=C3C=C2)S1(=O)=O	REAL250004850807	1	34	0.0	-14.64	286.46	4.34	-10.30
CN1N=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1Cl	REAL250004850808	0	31	0.0	-17.36	275.57	2.40	-14.96
CN1CCCN(C(=O)C2=CN=C3CCCCN23)S1(=O)=O	REAL250004850809	0	38	0.0	-15.98	298.49	2.95	-13.03
CN1CCCN(C(=O)C2=CN(CC3CC3)N=N2)S1(=O)=O	REAL250004850810	0	37	0.0	-17.08	307.26	3.02	-14.06
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CS1	REAL250004850811	0	31	0.0	-17.97	266.96	3.31	-14.66
CN1N=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850812	0	36	0.0	-14.00	298.15	0.82	-13.18
CN1CCCN(C(=O)CC2CCC3CC32)S1(=O)=O	REAL250004850813	0	38	0.0	-9.11	291.09	4.15	-4.96
CC1=CN=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850814	0	39	0.0	-11.90	317.60	3.50	-8.40
CN1CCCN(C(=O)CCC2=CN=CN=C2)S1(=O)=O	REAL250004850815	0	35	0.0	-12.32	290.93	2.67	-9.65
CN1CCCN(C(=O)C2CC2(F)F)S1(=O)=O	REAL250004850816	0	28	0.0	-11.21	243.62	1.72	-9.49
CN1CCCN(C(=O)CCCC(=O)C2CC2)S1(=O)=O	REAL250004850817	0	39	0.0	-14.87	317.19	3.93	-10.94
CN1CCCN(C(=O)CSC(F)F)S1(=O)=O	REAL250004850818	0	28	0.0	-11.29	255.27	1.78	-9.51
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850819	0	40	0.0	-9.63	314.12	4.33	-5.30
CN1CCCN(C(=O)CCC2CCC(=O)N2)S1(=O)=O	REAL250004850820	0	38	0.0	-16.20	303.60	0.33	-15.87
CC1CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1C	REAL250004850821	0	43	0.0	-19.67	311.03	4.76	-14.91
C=C[C@@H]1OCC[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850822	0	36	0.0	-10.60	282.52	1.47	-9.13
CC(C)CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850823	0	39	0.0	-9.09	301.94	3.70	-5.39
CCCC1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850824	0	43	0.0	-19.22	327.11	5.52	-13.70
CN1N=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1Cl	REAL250004850825	0	31	0.0	-12.57	275.82	1.07	-11.50
CN1CCCN(C(=O)CCC(C)(C)[N+](=O)[O-])S1(=O)=O	REAL250004850826	0	38	0.0	-12.59	302.92	2.89	-9.70
CN1CCCN(C(=O)C2=CSC(C#N)=C2)S1(=O)=O	REAL250004850827	0	29	0.0	-10.90	266.30	2.52	-8.38
CN1CCCN(C(=O)C2=NSC=C2)S1(=O)=O	REAL250004850828	0	27	0.0	-16.89	240.80	1.75	-15.14
CCC1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850829	0	40	0.0	-9.40	297.94	4.01	-5.39
C#CCOC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850830	0	33	0.0	-13.19	273.94	2.37	-10.82
CN1CCCN(C(=O)C=CC2CCOC2)S1(=O)=O	REAL250004850831	0	36	0.0	-11.28	288.26	1.47	-9.81
CN1CCCN(C(=O)C2=NN3CCCC3=C2)S1(=O)=O	REAL250004850832	0	35	0.0	-20.45	283.43	2.88	-17.57
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=C(C#N)N1	REAL250004850833	0	33	0.0	-13.87	283.39	1.75	-12.12
CN1CCCN(C(=O)C2=C3CCCN3N=C2)S1(=O)=O	REAL250004850834	0	35	0.0	-20.46	284.79	2.28	-18.18
CN1CCCN(C(=O)CSC2CC2)S1(=O)=O	REAL250004850835	0	32	0.0	-10.81	274.17	3.10	-7.71
CN1C=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850836	0	37	0.0	-14.83	304.11	2.35	-12.48
CC1=C(CC(=O)N2CCCN(C)S2(=O)=O)C=NN1C	REAL250004850837	0	37	0.0	-14.86	300.40	2.13	-12.73
CC1=CC(C#N)=CN=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850838	0	34	0.0	-15.17	294.25	2.08	-13.09
CN1CCCN(C(=O)[C@H]2C[C@@H]2C2CC2)S1(=O)=O	REAL250004850839	0	35	0.0	-9.68	284.95	3.81	-5.87
COC1CCCC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850840	0	41	0.0	-21.62	315.30	3.07	-18.55
CCN1N=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850841	0	33	0.0	-17.15	276.34	1.25	-15.90
CNC(=O)NCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850842	0	36	0.0	-17.12	295.54	-2.15	-19.27
CC(C(=O)N1CCCN(C)S1(=O)=O)C(C)(F)F	REAL250004850843	0	33	0.0	-12.44	261.01	2.15	-10.29
CCN1N=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850844	0	33	0.0	-13.76	271.21	0.10	-13.66
CCN1N=C(C)C(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850845	0	36	0.0	-16.87	294.85	1.77	-15.10
CN1CCCN(C(=O)C(F)=C2CCCC2)S1(=O)=O	REAL250004850846	0	35	0.0	-14.14	279.61	4.12	-10.02
CN1CCCN(C(=O)C2CC3CCC2CC3)S1(=O)=O	REAL250004850847	0	41	0.0	-19.44	295.96	4.71	-14.73
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CN1C(C)C	REAL250004850848	0	41	0.0	-18.99	324.25	5.26	-13.73
CN1CCCN(C(=O)CC2(C#N)CC2)S1(=O)=O	REAL250004850849	0	32	0.0	-15.95	267.55	2.46	-13.49
CC1=CSC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850850	0	31	0.0	-17.76	267.83	3.30	-14.46
CCCC(OC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850851	0	37	0.0	-11.29	285.55	2.34	-8.95
CN1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850852	0	31	0.0	-20.50	259.57	2.05	-18.45
CN1CCCN(C(=O)C2=NC=CC=C2Cl)S1(=O)=O	REAL250004850853	0	30	0.0	-19.82	264.18	3.16	-16.66
CN1CCCN(C(=O)C2=C(C3CC3)OC=N2)S1(=O)=O	REAL250004850854	0	34	0.0	-17.66	281.81	1.86	-15.80
CN1CCCN(C(=O)C2=C(F)C=CS2)S1(=O)=O	REAL250004850855	0	28	0.0	-21.47	252.77	2.80	-18.67
COCC(C)C(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850856	0	40	0.0	-10.11	300.36	1.65	-8.46
CCC[C@@H]1C[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850857	0	37	0.0	-9.77	294.91	3.78	-5.99
CN1CCCN(C(=O)C2=CN=CS2)S1(=O)=O	REAL250004850858	0	27	0.0	-19.02	241.13	0.80	-18.22
CC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)O1	REAL250004850859	0	33	0.0	-16.69	272.93	0.94	-15.75
CN1CCCN(C(=O)CCCC2CC2)S1(=O)=O	REAL250004850860	0	37	0.0	-9.32	294.50	3.98	-5.34
CN1CCCN(C(=O)CCC2=NC=CC=N2)S1(=O)=O	REAL250004850861	0	35	0.0	-14.35	291.26	1.85	-12.50
CN1CCCN(C(=O)C2=CC3=CN=CC=C3O2)S1(=O)=O	REAL250004850862	0	33	0.0	-16.61	280.28	2.69	-13.92
CN1CCCN(C(=O)CCC2=CN=CS2)S1(=O)=O	REAL250004850863	0	33	0.0	-11.55	286.05	1.88	-9.67
CC(C)N1C=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850864	0	36	0.0	-16.42	295.56	1.96	-14.46
CN1CCCN(C(=O)CC(C)(C)C2CC2)S1(=O)=O	REAL250004850865	0	40	0.0	-8.54	296.78	4.00	-4.54
CN1CCCN(C(=O)CN2CCCCC2=O)S1(=O)=O	REAL250004850866	0	38	0.0	-15.54	299.55	2.14	-13.40
CCC1=NC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850867	0	36	0.0	-17.02	294.52	0.66	-16.36
CN1CCCN(C(=O)C2=C(C3CC3)N=CO2)S1(=O)=O	REAL250004850868	0	34	0.0	-18.63	281.70	0.89	-17.74
CN1CCCN(C(=O)C2(F)CCCCC2)S1(=O)=O	REAL250004850869	0	37	0.0	-15.24	281.97	3.86	-11.38
CN1CCCN(C(=O)C2=CC=CC(C#N)=N2)S1(=O)=O	REAL250004850870	0	31	0.0	-18.34	272.36	3.01	-15.33
CN1CCCN(C(=O)CC2CCCC(=O)N2)S1(=O)=O	REAL250004850871	0	38	0.0	-15.67	297.34	0.46	-15.21
CN1CCCN(C(=O)C2CCCSC2)S1(=O)=O	REAL250004850872	0	35	0.0	-10.42	274.92	2.96	-7.46
CN1CCCN(C(=O)C2=NN3CCOC3=C2)S1(=O)=O	REAL250004850873	0	33	0.0	-19.65	274.30	-0.02	-19.67
C#CC1=CC=CC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850874	0	36	0.0	-13.61	304.24	4.96	-8.65
CC(C)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1	REAL250004850875	0	39	0.0	-16.63	311.78	4.60	-12.03
CN1C=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850876	0	30	0.0	-17.72	254.31	0.59	-17.13
C[C@H](CC1=CC=CC=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850877	0	40	0.0	-10.33	310.43	4.95	-5.38
CN1CCCN(C(=O)C2=CN(CCF)N=C2)S1(=O)=O	REAL250004850878	0	34	0.0	-14.06	287.41	1.64	-12.42
CN1C=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850879	0	31	0.0	-15.49	250.80	1.98	-13.51
CC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850880	0	36	0.0	-12.93	295.52	2.71	-10.22
COC1=CC=CN=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850881	0	37	0.0	-15.33	302.43	1.41	-13.92
CN1CCCN(C(=O)C2(F)CCOC2)S1(=O)=O	REAL250004850882	0	32	0.0	-16.39	256.80	0.78	-15.61
CN1CCCN(C(=O)C2(CCF)CC2)S1(=O)=O	REAL250004850883	0	34	0.0	-9.64	273.31	3.03	-6.61
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CN1C	REAL250004850884	0	38	0.0	-19.96	304.41	4.54	-15.42
CN1CCCN(C(=O)CN2C=C(Cl)C=N2)S1(=O)=O	REAL250004850885	0	31	0.0	-13.54	276.41	1.74	-11.80
CN1CCCN(C(=O)CC2(C)CCCC2)S1(=O)=O	REAL250004850886	0	40	0.0	-8.81	297.27	3.92	-4.89
CN1CCCN(C(=O)COCC2=CC=NC=C2)S1(=O)=O	REAL250004850887	0	37	0.0	-14.32	308.42	2.55	-11.77
CN1CCCN(C(=O)CCCCCC#N)S1(=O)=O	REAL250004850888	0	37	0.0	-15.34	305.23	3.71	-11.63
CCOC1CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850889	0	38	0.0	-10.00	298.20	2.10	-7.90
CN1CCCN(C(=O)COCC2=CC=CN=C2)S1(=O)=O	REAL250004850890	0	37	0.0	-14.53	308.38	2.52	-12.01
CN1C=C([C@@H]2C[C@H]2C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850891	0	38	0.0	-13.93	312.88	2.93	-11.00
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)S1(=O)=O	REAL250004850892	0	37	0.0	-12.08	302.87	3.34	-8.74
CN1CCCN(C(=O)CC2CCC(=O)NC2)S1(=O)=O	REAL250004850893	0	38	0.0	-14.04	296.73	0.13	-13.91
CN1CCCN(C(=O)COCC2CCCC2)S1(=O)=O	REAL250004850894	0	41	0.0	-11.22	319.00	4.00	-7.22
CN1CCCN(C(=O)CC2CC3CCC2O3)S1(=O)=O	REAL250004850895	0	39	0.0	-10.85	297.40	2.04	-8.81
CN1CCCN(C(=O)C2=CCC(C)(C)CC2)S1(=O)=O	REAL250004850896	0	41	0.0	-9.73	310.18	4.12	-5.61
CC1CC=C(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850897	0	38	0.0	-9.95	294.63	3.80	-6.15
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850898	0	32	0.0	-16.83	267.20	1.93	-14.90
CN1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)S1(=O)=O	REAL250004850899	0	36	0.0	-11.73	273.90	1.28	-10.45
CC(C)CCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850900	0	42	0.0	-9.11	323.44	4.48	-4.63
CN1CCCN(C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)S1(=O)=O	REAL250004850901	0	37	0.0	-30.75	282.96	4.31	-26.44
CC(C(=O)N1CCCN(C)S1(=O)=O)C1CCC1	REAL250004850902	0	37	0.0	-19.75	287.13	4.08	-15.67
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NC=C1C#N	REAL250004850903	0	34	0.0	-17.16	291.64	3.64	-13.52
CCC(CC(F)F)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850904	0	36	0.0	-11.29	281.06	3.13	-8.16
CCC(C)(C)OCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850905	0	40	0.0	-11.42	304.75	3.05	-8.37
CN1CCCN(C(=O)C2CC(C(C)(C)C)C2)S1(=O)=O	REAL250004850906	0	43	0.0	-8.96	316.54	4.49	-4.47
CC1=CN(C)N=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850907	0	34	0.0	-20.55	278.14	2.58	-17.97
CN1CCCN(C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004850908	0	38	0.0	-11.24	307.72	5.10	-6.14
CN1CCCN(C(=O)C2=CN=CC(Cl)=C2)S1(=O)=O	REAL250004850909	0	30	0.0	-10.65	266.92	1.57	-9.08
CN1CCCN(C(=O)C2=NN3CCCCC3=C2)S1(=O)=O	REAL250004850910	0	38	0.0	-19.21	301.37	3.69	-15.52
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)N(C)N=C1	REAL250004850911	0	34	0.0	-13.52	282.91	1.23	-12.29
COCC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850912	0	40	0.0	-9.63	304.68	1.96	-7.67
CN1CCCN(C(=O)C2CCC(F)CC2)S1(=O)=O	REAL250004850913	0	37	0.0	-19.17	288.46	4.07	-15.10
CCC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850914	0	36	0.0	-17.48	291.22	4.06	-13.42
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1C	REAL250004850915	0	36	0.0	-17.74	290.05	3.86	-13.88
CN1CCCN(C(=O)CC2CC(F)(F)C2)S1(=O)=O	REAL250004850916	0	34	0.0	-10.62	281.04	3.10	-7.52
CC(OC1=CC=CC=N1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850917	0	37	0.0	-14.43	299.87	1.98	-12.45
COC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=NN1C	REAL250004850918	0	35	0.0	-14.48	294.11	-0.49	-14.97
CN1CCCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])S1(=O)=O	REAL250004850919	0	30	0.0	-11.72	259.54	1.92	-9.80
CN1CCCN(C(=O)C2CC3C=CC2C3)S1(=O)=O	REAL250004850920	0	36	0.0	-9.36	274.25	3.60	-5.76
COC(CC(C)C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850921	0	40	0.0	-11.09	297.71	3.04	-8.05
CN1CCCN(C(=O)C2SCCCS2)S1(=O)=O	REAL250004850922	0	33	0.0	-13.01	277.14	3.06	-9.95
CN1CCCN(C(=O)C2CCC3CC3C2)S1(=O)=O	REAL250004850923	0	38	0.0	-18.55	290.62	4.71	-13.84
CC1=C(F)C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850924	0	34	0.0	-11.25	281.19	3.48	-7.77
CN1CCCN(C(=O)C2=CC=C3NC=NC3=C2)S1(=O)=O	REAL250004850925	0	34	0.0	-19.48	282.72	2.55	-16.93
CN1CC(C(=O)N2CCCN(C)S2(=O)=O)CCC1=O	REAL250004850926	0	38	0.0	-22.46	299.33	2.08	-20.38
CC(CC(=O)N1CCCN(C)S1(=O)=O)N1C=CC=N1	REAL250004850927	0	37	0.0	-12.65	296.84	2.30	-10.35
CN1CCCN(C(=O)C(F)=C2CCC2)S1(=O)=O	REAL250004850928	0	32	0.0	-14.75	263.74	3.60	-11.15
CC1CCCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850929	0	40	0.0	-8.87	284.50	3.62	-5.25
C=CCCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850930	0	37	0.0	-16.49	310.80	2.76	-13.73
CN1CCCN(C(=O)C2CCCC(F)C2)S1(=O)=O	REAL250004850931	0	37	0.0	-9.82	281.44	3.32	-6.50
COCC1=NOC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850932	0	34	0.0	-21.30	288.82	0.92	-20.38
CC1=C(C)CC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850933	0	41	0.0	-17.97	309.64	5.04	-12.93
CN1CCCN(C(=O)C2CC3(CCC3)C2)S1(=O)=O	REAL250004850934	0	38	0.0	-9.44	292.65	3.99	-5.45
COC1=CC=NC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850935	0	34	0.0	-19.57	281.11	2.06	-17.51
CCN1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850936	0	34	0.0	-19.97	280.88	2.90	-17.07
CN1CCCN(C(=O)C=CC2CCCC2)S1(=O)=O	REAL250004850937	0	38	0.0	-9.97	297.48	4.05	-5.92
CN1CCCN(C(=O)C2CCC(=O)C2)S1(=O)=O	REAL250004850938	0	33	0.0	-12.19	261.29	1.82	-10.37
CN1CCCN(C(=O)C2=CN3CCCCC3=C2)S1(=O)=O	REAL250004850939	0	39	0.0	-19.47	304.67	4.98	-14.49
COCC1(CC(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850940	0	38	0.0	-10.93	302.87	1.97	-8.96
CN1CCCN(C(=O)CC2(C)CC2(F)Cl)S1(=O)=O	REAL250004850941	0	34	0.0	-9.37	291.74	3.45	-5.92
CC1=NC=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850942	0	38	0.0	-13.38	312.32	2.64	-10.74
CN1C=CC(CC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850943	0	34	0.0	-16.36	281.09	1.66	-14.70
C=CCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850944	0	34	0.0	-17.11	289.57	2.00	-15.11
CN1CCCN(C(=O)C2=CN(C3CCC3)N=N2)S1(=O)=O	REAL250004850945	0	37	0.0	-16.08	300.69	2.57	-13.51
CN1CCCN(C(=O)[C@@H]2C[C@H]2CC(C)(C)C)S1(=O)=O	REAL250004850946	0	43	0.0	-9.73	329.81	4.70	-5.03
CN1CCCN(C(=O)C2=CC=CC(C3CC3)=C2)S1(=O)=O	REAL250004850947	0	38	0.0	-18.54	306.16	5.75	-12.79
COC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850948	0	32	0.0	-16.47	271.44	2.39	-14.08
CN(C)C1=CN=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850949	0	37	0.0	-18.96	301.19	2.47	-16.49
CN1CCCN(C(=O)CCCCC#N)S1(=O)=O	REAL250004850950	0	34	0.0	-14.29	283.73	2.93	-11.36
CC(=CC1=CC=NC=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850951	0	37	0.0	-11.22	294.13	3.00	-8.22
CC(=CC1=CC=CC=N1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850952	0	37	0.0	-18.91	295.85	4.45	-14.46
CC(=CC1=CC=CN=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850953	0	37	0.0	-21.90	294.25	3.64	-18.26
CC(=CC1=CC=CO1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850954	0	35	0.0	-17.94	289.49	3.88	-14.06
C[C@H]1CC[C@H](C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850955	0	40	0.0	-18.61	303.62	4.69	-13.92
CC(C)C1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CN1	REAL250004850956	0	38	0.0	-14.24	305.23	2.75	-11.49
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2CCC2)S1(=O)=O	REAL250004850957	0	38	0.0	-9.94	300.05	4.29	-5.65
CN1CCCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)S1(=O)=O	REAL250004850958	0	39	0.0	-9.48	286.78	4.13	-5.35
CC(CC(=O)N1CCCN(C)S1(=O)=O)N1C=CN=C1	REAL250004850959	0	37	0.0	-12.60	297.46	3.79	-8.81
CCN1C=CC(CC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850960	0	37	0.0	-16.12	302.68	2.51	-13.61
CN1CCCN(C(=O)[C@]23C[C@H]2COC3)S1(=O)=O	REAL250004850961	0	33	0.0	-10.69	261.96	0.77	-9.92
CN1CCCN(C(=O)C2CC2C2CCCC2)S1(=O)=O	REAL250004850962	0	41	0.0	-9.18	310.94	4.90	-4.28
CSCC1(CC(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850963	0	38	0.0	-10.43	313.24	4.01	-6.42
CN1CCCN(C(=O)CC2(C#N)CCCCC2)S1(=O)=O	REAL250004850964	0	41	0.0	-14.96	312.27	3.79	-11.17
CC(=CC(=O)N1CCCN(C)S1(=O)=O)C(C)(C)C	REAL250004850965	0	40	0.0	-9.67	302.42	3.80	-5.87
CN1C=C(C=CC(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850966	0	34	0.0	-20.72	289.76	0.91	-19.81
CN1CCCN(C(=O)CN2C=C(C3CC3)C=N2)S1(=O)=O	REAL250004850967	0	38	0.0	-14.47	310.62	3.36	-11.11
CN1CCCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004850968	0	35	0.0	-9.93	289.13	3.75	-6.18
CN1CCCN(C(=O)C2CC3CC3C2)S1(=O)=O	REAL250004850969	0	35	0.0	-9.41	266.72	3.37	-6.04
CC(=CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=CO1	REAL250004850970	0	35	0.0	-12.32	288.15	3.13	-9.19
CN1CCCN(C(=O)C2=CC=NN2C(F)F)S1(=O)=O	REAL250004850971	0	31	0.0	-13.53	262.45	0.90	-12.63
CN1CCCN(C(=O)C2CCCC3CC32)S1(=O)=O	REAL250004850972	0	38	0.0	-19.10	287.61	4.57	-14.53
CN1CCCN(C(=O)CCCC2=CC=CN=C2)S1(=O)=O	REAL250004850973	0	39	0.0	-12.60	317.62	3.65	-8.95
CN1CCCN(C(=O)C2=CC=C(CF)C=C2)S1(=O)=O	REAL250004850974	0	34	0.0	-19.69	284.66	4.50	-15.19
COC(C(=O)N1CCCN(C)S1(=O)=O)C1CCOC1	REAL250004850975	0	39	0.0	-24.67	304.46	1.37	-23.30
CN1CCCN(C(=O)CCC2CC2(F)F)S1(=O)=O	REAL250004850976	0	34	0.0	-11.37	285.04	3.34	-8.03
COCCCOCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850977	0	41	0.0	-11.36	329.76	0.82	-10.54
COCC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850978	0	37	0.0	-13.58	305.26	0.77	-12.81
CC1=C(CC(=O)N2CCCN(C)S2(=O)=O)OC=C1	REAL250004850979	0	34	0.0	-12.83	280.37	2.66	-10.17
CN1CCCN(C(=O)C2=CN=C3CCCN23)S1(=O)=O	REAL250004850980	0	35	0.0	-17.81	283.88	3.16	-14.65
CC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C(N)=N1	REAL250004850981	0	34	0.0	-13.06	281.51	-0.29	-13.35
CN1CCCN(C(=O)C2=C3CCCCN3C=C2)S1(=O)=O	REAL250004850982	0	39	0.0	-15.06	306.82	4.27	-10.79
CN1CCCN(C(=O)C2=CC=C(C3CC3)C=C2)S1(=O)=O	REAL250004850983	0	38	0.0	-17.37	305.37	5.79	-11.58
COC(C(=O)N1CCCN(C)S1(=O)=O)C1CCCC1	REAL250004850984	0	41	0.0	-21.65	314.00	3.86	-17.79
CC(CC1=CC=CO1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850985	0	37	0.0	-11.14	291.92	3.11	-8.03
CN1CCCN(C(=O)C2CCC2(C)C)S1(=O)=O	REAL250004850986	0	37	0.0	-8.82	275.95	3.32	-5.50
CC[C@@H]1CCO[C@@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850987	0	38	0.0	-12.56	285.83	2.92	-9.64
CC(CC(=O)N1CCCN(C)S1(=O)=O)C1CCCO1	REAL250004850988	0	41	0.0	-10.81	310.95	2.42	-8.39
CN1CCCN(C(=O)C2=CN(C3CC3)N=N2)S1(=O)=O	REAL250004850989	0	34	0.0	-16.74	285.04	2.11	-14.63
CN1CCCN(C(=O)COCC(F)F)S1(=O)=O	REAL250004850990	0	31	0.0	-16.01	266.65	1.57	-14.44
CN1CCCN(C(=O)[C@@H]2C[C@H]2OC(C)(C)C)S1(=O)=O	REAL250004850991	0	41	0.0	-10.99	321.49	2.63	-8.36
CN1CCCN(C(=O)C2=NC=CC=C2F)S1(=O)=O	REAL250004850992	0	30	0.0	-22.23	256.18	2.81	-19.42
CC1=COC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850993	0	31	0.0	-12.77	261.90	1.70	-11.07
COCC(OC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850994	0	35	0.0	-20.32	284.81	0.45	-19.87
CC(CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=CO1	REAL250004850995	0	37	0.0	-11.07	298.72	3.34	-7.73
CN1CCCN(C(=O)C2=CC3=NN=NN3C=C2)S1(=O)=O	REAL250004850996	0	32	0.0	-18.06	276.20	1.09	-16.97
CCCC(OCC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850997	0	40	0.0	-10.77	311.25	3.45	-7.32
COC1CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850998	0	35	0.0	-10.79	275.68	1.19	-9.60
CCOC(C(=O)N1CCCN(C)S1(=O)=O)C1CC1	REAL250004850999	0	38	0.0	-11.29	296.73	3.41	-7.88
CN1CCCN(C(=O)C=CC2=CC=CS2)S1(=O)=O	REAL250004851000	0	32	0.0	-11.59	279.33	3.45	-8.14
CC(C)C1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851001	0	40	0.0	-18.22	317.38	5.57	-12.65
CN1CCCN(C(=O)C2=CN(C3CC3)N=C2)S1(=O)=O	REAL250004851002	0	35	0.0	-14.79	289.81	2.22	-12.57
CC(CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=NC=C1	REAL250004851003	0	39	0.0	-11.26	310.05	3.34	-7.92
CN1CCCN(C(=O)CC2=CSC=N2)S1(=O)=O	REAL250004851004	0	30	0.0	-13.35	262.57	1.04	-12.31
CN1CCCN(C(=O)[C@@H]2COC(=O)N2)S1(=O)=O	REAL250004851005	0	30	0.0	-14.90	247.99	-2.45	-17.35
CN1CCCN(C(=O)C2CCCC3(CC3)C2)S1(=O)=O	REAL250004851006	0	41	0.0	-9.17	306.58	4.51	-4.66
CCCN1N=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851007	0	37	0.0	-11.56	293.93	2.36	-9.20
CC1=CN=CN1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851008	0	34	0.0	-14.37	279.93	3.34	-11.03
COC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004851009	0	38	0.0	-13.08	304.01	2.81	-10.27
CCC1=CNC(=O)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851010	0	37	0.0	-21.25	306.47	1.27	-19.98
CN1N=CC(Cl)=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851011	0	31	0.0	-12.54	278.32	1.09	-11.45
CC1=CC(CC(=O)N2CCCN(C)S2(=O)=O)=CC(C)=C1	REAL250004851012	0	40	0.0	-11.33	321.89	5.21	-6.12
CCCCC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851013	0	45	0.0	-8.60	328.01	4.91	-3.69
COC(C(=O)N1CCCN(C)S1(=O)=O)C1CCC1	REAL250004851014	0	38	0.0	-21.06	297.10	3.36	-17.70
CN1CCCN(C(=O)[C@H]2[C@@H]3COC[C@@H]32)S1(=O)=O	REAL250004851015	0	33	0.0	-10.37	265.68	0.93	-9.44
CN1CCCN(C(=O)[C@H]2C[C@H]3C[C@H]3C2)S1(=O)=O	REAL250004851016	0	35	0.0	-9.42	268.50	3.51	-5.91
CN1CCCN(C(=O)C2CCC3(CC3)CC2)S1(=O)=O	REAL250004851017	0	41	0.0	-9.12	306.47	4.50	-4.62
CN1C=C(Cl)C(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851018	0	31	0.0	-21.29	273.82	2.54	-18.75
CN1CCCN(C(=O)C2=C(Cl)SC=C2)S1(=O)=O	REAL250004851019	0	28	0.0	-19.86	264.10	3.20	-16.66
CN1CCCN(C(=O)C2CC3(CC3)C2)S1(=O)=O	REAL250004851020	0	35	0.0	-9.56	275.20	3.54	-6.02
CN1C=C(CCC(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004851021	0	36	0.0	-17.63	298.08	1.13	-16.50
CC1=CC=NN1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851022	0	34	0.0	-14.91	281.04	1.71	-13.20
CN1CCCN(C(=O)CC2=CC(C3CC3)=NO2)S1(=O)=O	REAL250004851023	0	37	0.0	-13.24	306.21	3.57	-9.67
CN1CCCN(C(=O)C2=CSC=C2Cl)S1(=O)=O	REAL250004851024	0	28	0.0	-11.16	264.14	2.48	-8.68
CCC(CC(=O)N1CCCN(C)S1(=O)=O)C(C)(C)C	REAL250004851025	0	45	0.0	-8.75	317.40	4.14	-4.61
CN1CCCN(C(=O)C2=CC=C(C(F)F)O2)S1(=O)=O	REAL250004851026	0	31	0.0	-16.83	273.54	3.15	-13.68
CN1CCCN(C(=O)C2=C(C(F)F)N=CO2)S1(=O)=O	REAL250004851027	0	30	0.0	-21.18	260.90	-0.59	-21.77
CN1CCCN(C(=O)C2=CC=NC3=CC=NN32)S1(=O)=O	REAL250004851028	0	33	0.0	-17.92	282.14	1.71	-16.21
CC1=NOC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851029	0	30	0.0	-11.91	255.33	1.19	-10.72
CCC1=NOC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851030	0	33	0.0	-19.43	276.71	2.65	-16.78
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CO2)S1(=O)=O	REAL250004851031	0	35	0.0	-11.67	292.44	3.37	-8.30
CN1CCCN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)S1(=O)=O	REAL250004851032	0	36	0.0	-37.41	292.15	-0.63	-38.04
CCC(NC(C)=O)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851033	0	37	0.0	-17.38	290.52	0.47	-16.91
CN1CCCN(C(=O)[C@H]2CCC(=O)O2)S1(=O)=O	REAL250004851034	0	31	0.0	-31.60	256.51	2.52	-29.08
CN1C(=O)OCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851035	0	33	0.0	-30.15	274.57	0.86	-29.29
CN1CCCN(C(=O)C2=NC=C3C=CC=CN32)S1(=O)=O	REAL250004851036	0	34	0.0	-20.21	281.55	4.99	-15.22
CC1=CC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004851037	0	34	0.0	-17.43	288.32	4.11	-13.32
CC1OC(C)C(C(=O)N2CCCN(C)S2(=O)=O)C1C	REAL250004851038	0	41	0.0	-9.51	303.87	2.28	-7.23
CSC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CO1	REAL250004851039	0	32	0.0	-20.57	282.94	3.00	-17.57
CN1CCCN(C(=O)C2=COC(C(F)F)=C2)S1(=O)=O	REAL250004851040	0	31	0.0	-22.67	273.53	2.89	-19.78
CN1CCCN(C(=O)C2CC(C3CC3)C2)S1(=O)=O	REAL250004851041	0	38	0.0	-9.45	295.64	4.33	-5.12
CC1C(C(=O)N2CCCN(C)S2(=O)=O)C1C1CC1	REAL250004851042	0	38	0.0	-9.41	294.40	4.18	-5.23
CN1CCCN(C(=O)C2CCCC23CC3)S1(=O)=O	REAL250004851043	0	38	0.0	-9.78	288.03	4.02	-5.76
COC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004851044	0	37	0.0	-13.46	298.39	0.98	-12.48
CN1CCCN(C(=O)C2=CC=CN=N2)S1(=O)=O	REAL250004851045	0	29	0.0	-17.44	246.66	1.33	-16.11
CC1CC(C(=O)N2CCCN(C)S2(=O)=O)C(C)O1	REAL250004851046	0	38	0.0	-9.33	291.59	1.70	-7.63
CN1CCCN(C(=O)C2CC3CC2C2CC23)S1(=O)=O	REAL250004851047	0	39	0.0	-10.02	285.93	4.14	-5.88
CCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=N1	REAL250004851048	0	37	0.0	-21.47	301.68	2.89	-18.58
CN1CCCN(C(=O)CC2=CC=C(C#N)N=C2)S1(=O)=O	REAL250004851049	0	34	0.0	-14.37	294.89	2.40	-11.97
CC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C(C)(C)C	REAL250004851050	0	45	0.0	-8.69	309.17	3.84	-4.85
CC1=CN=C(F)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851051	0	33	0.0	-14.20	279.76	1.76	-12.44
CC1=CC(F)=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851052	0	33	0.0	-12.64	277.45	1.54	-11.10
CN1CCCN(C(=O)C2=COC(C#N)=C2)S1(=O)=O	REAL250004851053	0	29	0.0	-21.87	259.33	2.30	-19.57
CN1CCCN(C(=O)C2=CN(C(F)F)N=C2)S1(=O)=O	REAL250004851054	0	31	0.0	-12.91	271.95	0.79	-12.12
CCOCCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851055	0	43	0.0	-10.75	339.91	3.23	-7.52
CN1CCCN(C(=O)C2=NC=C3CCCCN32)S1(=O)=O	REAL250004851056	0	38	0.0	-16.63	297.65	4.51	-12.12
CC1=CON=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851057	0	30	0.0	-17.31	251.43	2.14	-15.17
CN1CCCN(C(=O)C2=CN3C=CN=C3N=C2)S1(=O)=O	REAL250004851058	0	33	0.0	-23.23	284.01	4.95	-18.28
CC1CC1C1CC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851059	0	38	0.0	-9.49	300.01	4.30	-5.19
CCN1N=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004851060	0	37	0.0	-15.31	301.37	2.01	-13.30
CN1CCCN(C(=O)C2=CN(CC3CC3)N=C2)S1(=O)=O	REAL250004851061	0	38	0.0	-22.93	311.96	3.84	-19.09
CN1CCCN(C(=O)C2=CN=C3C=CNC3=C2)S1(=O)=O	REAL250004851062	0	34	0.0	-20.39	283.10	1.70	-18.69
CCC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)N=C1	REAL250004851063	0	39	0.0	-13.69	315.50	3.68	-10.01
CN1CCCN(C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)S1(=O)=O	REAL250004851064	0	39	0.0	-11.53	290.65	2.98	-8.55
CN1N=NC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851065	0	29	0.0	-18.01	249.35	-0.06	-18.07
CN1CCCN(C(=O)C2=CN=C(C3CC3)O2)S1(=O)=O	REAL250004851066	0	34	0.0	-16.74	286.24	1.16	-15.58
CC1=NC=C(CC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004851067	0	33	0.0	-14.10	276.48	-0.50	-14.60
CN1CCC(CC(=O)N2CCCN(C)S2(=O)=O)C1=O	REAL250004851068	0	38	0.0	-17.92	300.64	2.71	-15.21
CN1CCCN(C(=O)CC2=CC=C(F)C=N2)S1(=O)=O	REAL250004851069	0	33	0.0	-13.12	278.98	2.34	-10.78
CC1=COC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851070	0	31	0.0	-17.76	260.36	2.74	-15.02
CN1CCCN(C(=O)C=CC2=CC=CC=C2F)S1(=O)=O	REAL250004851071	0	35	0.0	-12.36	294.55	4.40	-7.96
CN1CCCN(C(=O)C=CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004851072	0	35	0.0	-10.90	294.93	4.39	-6.51
CN1CCCN(C(=O)C2=CC=CN3N=CC=C23)S1(=O)=O	REAL250004851073	0	34	0.0	-15.92	286.45	2.76	-13.16
CN1CCCN(C(=O)CC2CCNC2=O)S1(=O)=O	REAL250004851074	0	35	0.0	-17.36	278.41	0.49	-16.87
CN1C(=O)NCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851075	0	34	0.0	-14.74	272.38	-1.52	-16.26
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)NC=N1	REAL250004851076	0	31	0.0	-14.86	259.70	0.94	-13.92
CN1C=NC(C(=O)N2CCCN(C)S2(=O)=O)=CC1=O	REAL250004851077	0	33	0.0	-27.14	277.23	3.05	-24.09
CC1CN(C)CC(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004851078	0	40	0.0	-12.41	305.06	0.25	-12.16
CCCC(CC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851079	0	39	0.0	-9.34	292.50	3.55	-5.79
CN1CCCN(C(=O)C2C3(CC3)C23CC3)S1(=O)=O	REAL250004851080	0	36	0.0	-11.15	295.30	4.48	-6.67
CN1CCCN(C(=O)CC(C)(C)CC(F)F)S1(=O)=O	REAL250004851081	0	39	0.0	-9.95	297.64	3.46	-6.49
CN1CCCN(C(=O)C2CCC=CCC2)S1(=O)=O	REAL250004851082	0	38	0.0	-9.20	285.89	3.81	-5.39
CCN1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004851083	0	38	0.0	-14.67	304.40	3.97	-10.70
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851084	0	37	0.0	-11.54	289.99	3.27	-8.27
CN1CCCN(C(=O)C=CC2=CSC=C2)S1(=O)=O	REAL250004851085	0	32	0.0	-11.11	279.17	3.33	-7.78
CN1CCCN(C(=O)C[C@@H]2C[C@H]2C2CC2)S1(=O)=O	REAL250004851086	0	38	0.0	-9.41	304.50	4.66	-4.75
C=CC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851087	0	37	0.0	-8.59	281.74	3.14	-5.45
CC1COC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851088	0	35	0.0	-11.80	271.51	2.01	-9.79
CN1CCCN(C(=O)CC2CC(C)(C)CO2)S1(=O)=O	REAL250004851089	0	41	0.0	-11.38	316.38	2.93	-8.45
CN1CCCN(C(=O)C2CCCC(=O)N2C)S1(=O)=O	REAL250004851090	0	38	0.0	-13.84	289.85	1.22	-12.62
C=C1CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004851091	0	38	0.0	-9.16	287.48	3.63	-5.53
CN1CCCN(C(=O)C2CCC=CCCC2)S1(=O)=O	REAL250004851092	0	41	0.0	-17.41	301.60	4.93	-12.48
CN1N=C2CCCC2=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851093	0	38	0.0	-15.43	306.54	2.54	-12.89
CN1CCCN(C(=O)C2=CC=NN2C2CC2)S1(=O)=O	REAL250004851094	0	35	0.0	-12.85	287.68	2.41	-10.44
CC1=CN=C(F)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851095	0	33	0.0	-13.47	278.64	1.65	-11.82
CC(C(=O)N1CCCN(C)S1(=O)=O)C1CCCO1	REAL250004851096	0	38	0.0	-12.02	285.82	2.44	-9.58
CN1CCCN(C(=O)COCC2=CC=CC=N2)S1(=O)=O	REAL250004851097	0	37	0.0	-13.33	306.31	2.61	-10.72
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851098	0	34	0.0	-14.52	281.01	3.05	-11.47
CN1CCCN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)S1(=O)=O	REAL250004851099	0	38	0.0	-31.00	300.33	0.08	-30.92
C[C@@H]1CC=CC[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851100	0	38	0.0	-9.56	287.50	3.87	-5.69
C#CCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851101	0	30	0.0	-12.25	269.36	2.79	-9.46
CC(=O)C1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851102	0	35	0.0	-15.63	290.84	1.44	-14.19
CN1CCCN(C(=O)C2=NC=CC=N2)S1(=O)=O	REAL250004851103	0	29	0.0	-22.25	247.76	1.67	-20.58
CN1CCCN(C(=O)C2C3CCC(=O)C32)S1(=O)=O	REAL250004851104	0	34	0.0	-14.75	276.45	2.48	-12.27
COC1=NN(C)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851105	0	35	0.0	-16.25	292.88	-1.32	-17.57
CCOC1C(C)C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851106	0	38	0.0	-10.96	301.79	2.14	-8.82
CN1C=C(C(=O)N2CCCN(C)S2(=O)=O)N(C)C1=O	REAL250004851107	0	35	0.0	-17.11	292.29	1.99	-15.12
CN1CCCN(C(=O)CC2=CON=C2)S1(=O)=O	REAL250004851108	0	30	0.0	-12.99	254.05	1.29	-11.70
CN1CCCN(C(=O)CCN2C=NN=N2)S1(=O)=O	REAL250004851109	0	32	0.0	-17.33	270.81	1.02	-16.31
CN1C=NC(C=CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851110	0	35	0.0	-19.12	293.61	3.81	-15.31
CN1CCCN(C(=O)CC2CC=CCC2)S1(=O)=O	REAL250004851111	0	38	0.0	-9.38	291.96	4.04	-5.34
CN1CCCN(C(=O)CC2CCCC2(F)F)S1(=O)=O	REAL250004851112	0	37	0.0	-10.93	293.81	3.58	-7.35
CN1CCCN(C(=O)C2CC[C@@H]3C[C@@H]3CC2)S1(=O)=O	REAL250004851113	0	41	0.0	-18.97	296.67	4.90	-14.07
CC1=CC=C(C#N)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851114	0	35	0.0	-14.10	295.86	3.93	-10.17
CC1=CC(CC(=O)N2CCCN(C)S2(=O)=O)=NO1	REAL250004851115	0	33	0.0	-14.78	275.32	2.08	-12.70
CC1=NOC(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851116	0	33	0.0	-13.16	276.07	2.08	-11.08
C=CC(CC)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851117	0	37	0.0	-9.00	291.43	3.46	-5.54
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851118	0	38	0.0	-13.42	311.52	2.79	-10.63
CN1CCCN(C(=O)C2=CC3=CC=CN3C=N2)S1(=O)=O	REAL250004851119	0	34	0.0	-20.95	282.59	6.01	-14.94
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851120	0	37	0.0	-12.30	308.08	3.18	-9.12
CN1CCCN(C(=O)C2=CN(C3CCC3)N=C2)S1(=O)=O	REAL250004851121	0	38	0.0	-18.46	304.39	3.38	-15.08
CN1CCCN(C(=O)C2=CC3=NC=CC=C3O2)S1(=O)=O	REAL250004851122	0	33	0.0	-19.36	280.29	2.61	-16.75
CN1CCCN(C(=O)C2=CC=NN2C2CCC2)S1(=O)=O	REAL250004851123	0	38	0.0	-12.03	298.90	2.89	-9.14
CN1CCCN(C(=O)C2=CC=CC3=C2OCC3)S1(=O)=O	REAL250004851124	0	36	0.0	-16.10	293.73	2.75	-13.35
CC1=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=NO1	REAL250004851125	0	36	0.0	-13.56	298.20	2.77	-10.79
CC(C)N1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851126	1	42	0.0	-20.97	315.95	2.21	-18.76
CN1CCCN(C(=O)C=CC2=CN=CC(F)=C2)S1(=O)=O	REAL250004851127	0	34	0.0	-11.01	290.34	2.66	-8.35
CC[C@@H]1OCC[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851128	0	38	0.0	-9.77	291.23	1.74	-8.03
CC1=CC=CC=C1C(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851129	0	40	0.0	-10.86	306.95	4.73	-6.13
COC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NC=N1	REAL250004851130	0	33	0.0	-16.40	278.94	1.04	-15.36
COC1=NC=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851131	0	33	0.0	-16.09	278.80	-0.32	-16.41
CN1CCCN(C(=O)[C@@H]2CSCC(=O)N2)S1(=O)=O	REAL250004851132	0	33	0.0	-13.82	273.43	-0.01	-13.83
CN1CCCN(C(=O)CC(C)(C)C(F)F)S1(=O)=O	REAL250004851133	0	36	0.0	-9.92	283.06	2.92	-7.00
CN1C(=O)CC[C@@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851134	0	35	0.0	-13.97	278.39	1.18	-12.79
CN1CCCN(C(=O)C2=CC=C(F)O2)S1(=O)=O	REAL250004851135	0	28	0.0	-14.16	244.89	2.17	-11.99
CN1CCCN(C(=O)C2CCCCC2F)S1(=O)=O	REAL250004851136	0	37	0.0	-23.65	286.91	4.08	-19.57
CC1=CN=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=C1	REAL250004851137	0	36	0.0	-16.18	294.83	2.34	-13.84
CN1CCCN(C(=O)C2=C3C=COC3=CC=N2)S1(=O)=O	REAL250004851138	0	33	0.0	-20.39	276.86	3.04	-17.35
CC1=CN=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C	REAL250004851139	0	36	0.0	-17.76	290.81	3.95	-13.81
CN1CCCN(C(=O)C2=CN3CCCCC3=N2)S1(=O)=O	REAL250004851140	0	38	0.0	-18.96	301.16	4.70	-14.26
CN1N=C(C2CC2)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851141	0	38	0.0	-12.45	302.46	2.84	-9.61
CN1CCCN(C(=O)CC2CCCOCC2)S1(=O)=O	REAL250004851142	0	41	0.0	-10.11	304.63	2.35	-7.76
C=CCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004851143	0	35	0.0	-18.85	293.42	2.82	-16.03
CN1C=C(CC(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004851144	0	33	0.0	-19.69	275.10	0.44	-19.25
CC1=NOC(CCC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851145	0	36	0.0	-12.57	298.22	2.82	-9.75
CN1CCCN(C(=O)CC2C(C)(C)C2(C)C)S1(=O)=O	REAL250004851146	0	43	0.0	-9.47	322.90	4.49	-4.98
CC(C)CC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851147	0	45	0.0	-9.31	325.00	4.42	-4.89
C[C@@H](C(=O)N1CCCN(C)S1(=O)=O)N1C=NN=N1	REAL250004851148	0	32	0.0	-15.86	261.05	0.60	-15.26
CNC(=O)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851149	0	34	0.0	-15.27	279.50	-0.82	-16.09
C=C(F)C1(CC(=O)N2CCCN(C)S2(=O)=O)CCC1	REAL250004851150	0	38	0.0	-9.93	295.80	3.70	-6.23
CN1CCCN(C(=O)C2=CC=C(C#N)C=C2F)S1(=O)=O	REAL250004851151	0	32	0.0	-23.10	283.40	4.09	-19.01
CN1CCCN(C(=O)C2=CC=NC(C(N)=O)=C2)S1(=O)=O	REAL250004851152	0	34	0.0	-25.39	288.68	-1.27	-26.66
CN1CCCN(C(=O)C2=CC(C(N)=O)=CC=N2)S1(=O)=O	REAL250004851153	0	34	0.0	-28.30	286.31	-0.49	-28.79
CN1CCCN(C(=O)COC2(C)CCCC2)S1(=O)=O	REAL250004851154	0	41	0.0	-11.46	312.66	3.71	-7.75
CN1CCCN(C(=O)CCC2CC(F)(F)C2)S1(=O)=O	REAL250004851155	0	37	0.0	-10.74	302.82	3.88	-6.86
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1F	REAL250004851156	0	33	0.0	-15.90	278.15	3.31	-12.59
CN1CCCN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)S1(=O)=O	REAL250004851157	0	36	0.0	-11.06	282.43	1.64	-9.42
CN1CCCN(C(=O)CCC2CC2(C)C)S1(=O)=O	REAL250004851158	0	40	0.0	-9.23	313.01	4.34	-4.89
CN1CCCN(C(=O)C2CCOC(C)(C)C2)S1(=O)=O	REAL250004851159	0	41	0.0	-10.05	300.60	1.97	-8.08
CN1CCCN(C(=O)[C@H]2C[C@@H](OC(F)F)C2)S1(=O)=O	REAL250004851160	0	35	0.0	-11.42	290.74	1.43	-9.99
COC1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851161	0	38	0.0	-11.06	291.38	1.90	-9.16
CN1CCCN(C(=O)C2CC3CCCC32)S1(=O)=O	REAL250004851162	0	38	0.0	-9.61	286.33	3.82	-5.79
COC(=O)[C@H]1C[C@@H](C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851163	0	37	0.0	-13.65	298.61	2.80	-10.85
CCC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=CS1	REAL250004851164	0	33	0.0	-17.19	284.91	2.97	-14.22
CN1CCCN(C(=O)C2CCC3CC3CC2)S1(=O)=O	REAL250004851165	0	41	0.0	-8.90	293.27	4.29	-4.61
CN1CCCN(C(=O)CC2CCC=CCC2)S1(=O)=O	REAL250004851166	0	41	0.0	-8.95	305.86	4.54	-4.41
CN1CCCN(C(=O)C2=CCCOCC2)S1(=O)=O	REAL250004851167	0	36	0.0	-10.96	281.87	1.49	-9.47
CN1CCCN(C(=O)C2=CCCC(C)(C)C2)S1(=O)=O	REAL250004851168	0	41	0.0	-10.29	310.40	4.16	-6.13
CN1CCCN(C(=O)C=CC2=CC=CN=C2)S1(=O)=O	REAL250004851169	0	34	0.0	-13.25	283.92	2.60	-10.65
CN1CCCN(C(=O)C2=CC=C(C3CC3)O2)S1(=O)=O	REAL250004851170	0	35	0.0	-16.49	291.86	4.47	-12.02
CN1CCCN(C(=O)CCC2(C)CC2)S1(=O)=O	REAL250004851171	0	37	0.0	-9.12	289.38	3.56	-5.56
CN1CCCN(C(=O)C2CCC2F)S1(=O)=O	REAL250004851172	0	31	0.0	-12.07	247.28	2.28	-9.79
CN1CCCN(C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)S1(=O)=O	REAL250004851173	0	39	0.0	-10.12	295.39	4.39	-5.73
CC1CC2CC2CC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851174	0	41	0.0	-9.13	298.90	4.50	-4.63
CN1C=CC(=O)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851175	0	34	0.0	-30.04	282.91	3.01	-27.03
CN1CCCN(C(=O)CC2=NOC(C3CC3)=C2)S1(=O)=O	REAL250004851176	0	37	0.0	-14.80	306.87	3.67	-11.13
CN1CCCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004851177	0	35	0.0	-11.35	288.53	4.32	-7.03
CN1CCCN(C(=O)C=CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004851178	0	35	0.0	-10.87	295.45	4.43	-6.44
CN1CCCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)S1(=O)=O	REAL250004851179	0	41	0.0	-9.11	302.31	4.23	-4.88
CC1=NOC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851180	0	33	0.0	-13.29	275.20	1.85	-11.44
CN1CCCN(C(=O)C2=CN3CCOCC3=C2)S1(=O)=O	REAL250004851181	0	37	0.0	-21.06	297.39	2.60	-18.46
COC1(CC(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004851182	0	35	0.0	-11.63	280.92	2.57	-9.06
CN1CCCN(C(=O)CC2CCC3CC3C2)S1(=O)=O	REAL250004851183	0	41	0.0	-8.92	307.43	4.74	-4.18
CC1=NSC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851184	0	30	0.0	-16.78	260.80	1.87	-14.91
CN1CCCN(C(=O)C2=C3C=CC=CN3C=N2)S1(=O)=O	REAL250004851185	0	34	0.0	-23.92	282.15	5.80	-18.12
CCOCCOCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851186	0	41	0.0	-12.15	330.07	1.17	-10.98
CN1CCCN(C(=O)[C@@H]2C[C@H]2CF)S1(=O)=O	REAL250004851187	0	31	0.0	-12.00	258.63	2.38	-9.62
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2CCCO2)S1(=O)=O	REAL250004851188	0	39	0.0	-11.73	308.88	2.52	-9.21
CC1=CSC(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851189	0	34	0.0	-10.76	290.93	3.67	-7.09
CN1CCCN(C(=O)C2CC=CCO2)S1(=O)=O	REAL250004851190	0	33	0.0	-12.10	259.82	2.07	-10.03
CN1CCCN(C(=O)CC2CC(F)C2)S1(=O)=O	REAL250004851191	0	34	0.0	-11.23	273.48	3.04	-8.19
CN1CCCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004851192	0	35	0.0	-9.93	289.13	3.75	-6.18
CN1CCCN(C(=O)C=CC2=NC=CS2)S1(=O)=O	REAL250004851193	0	31	0.0	-13.35	276.67	1.71	-11.64
COC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C	REAL250004851194	0	38	0.0	-18.78	306.55	3.72	-15.06
COC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CS1	REAL250004851195	0	32	0.0	-14.24	279.79	1.39	-12.85
CN1CCCN(C(=O)C2C(F)(F)C23CCC3)S1(=O)=O	REAL250004851196	0	35	0.0	-11.53	289.75	3.64	-7.89
C=C(C)CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851197	0	37	0.0	-9.53	297.04	3.63	-5.90
CN(C)C(=O)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851198	0	37	0.0	-15.41	297.68	1.12	-14.29
CN1CCCN(C(=O)CCC[N+](=O)[O-])S1(=O)=O	REAL250004851199	0	32	0.0	-13.35	270.48	2.04	-11.31
CN1CCCN(C(=O)COCC(F)(F)F)S1(=O)=O	REAL250004851200	0	31	0.0	-13.14	273.21	1.71	-11.43
CCC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851201	0	39	0.0	-8.71	281.76	3.25	-5.46
CN1CCCN(C(=O)C2=COC3=C2COC3)S1(=O)=O	REAL250004851202	0	33	0.0	-13.07	275.10	0.54	-12.53
CN1CCCN(C(=O)CN2C=C(C#N)C=N2)S1(=O)=O	REAL250004851203	0	32	0.0	-15.96	280.62	1.69	-14.27
CC(=CC(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851204	0	37	0.0	-9.76	286.42	3.36	-6.40
CN1CCCN(C(=O)CCC2=CON=C2)S1(=O)=O	REAL250004851205	0	33	0.0	-12.75	276.28	2.05	-10.70
CN1CCCN(C(=O)C2C3CCOCC32)S1(=O)=O	REAL250004851206	0	36	0.0	-11.13	271.41	3.00	-8.13
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)S1(=O)=O	REAL250004851207	0	37	0.0	-11.78	303.04	3.37	-8.41
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=C(C)O1	REAL250004851208	0	37	0.0	-18.01	302.58	4.12	-13.89
CCC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)O1	REAL250004851209	0	37	0.0	-12.72	301.66	3.44	-9.28
CC1OCCC1(F)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851210	0	35	0.0	-11.41	264.43	1.44	-9.97
CN1C=CC([C@@H]2C[C@H]2C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851211	0	38	0.0	-16.01	312.84	2.88	-13.13
CCC(C)(C)CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851212	0	45	0.0	-9.03	332.33	4.60	-4.43
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC=N1	REAL250004851213	0	33	0.0	-18.17	272.53	-0.04	-18.21
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)N=CS1	REAL250004851214	0	30	0.0	-17.99	258.21	2.14	-15.85
CSC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851215	0	37	0.0	-15.63	296.28	3.71	-11.92
CN1CCCN(C(=O)C2=CN=C(C(N)=O)C=N2)S1(=O)=O	REAL250004851216	0	33	0.0	-16.07	282.31	-2.26	-18.33
CN1CCCN(C(=O)C2CC(F)C2)S1(=O)=O	REAL250004851217	0	31	0.0	-10.21	248.86	2.33	-7.88
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC(C)=N1	REAL250004851218	0	36	0.0	-12.58	295.14	2.41	-10.17
CN1CCCN(C(=O)C2CCCC3=NC=NN32)S1(=O)=O	REAL250004851219	0	37	0.0	-15.39	284.21	4.35	-11.04
CCC1=CNC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851220	0	35	0.0	-13.58	285.27	2.26	-11.32
CN1CCCN(C(=O)C=CC2=CC=C(F)N=C2)S1(=O)=O	REAL250004851221	0	34	0.0	-13.58	290.34	2.54	-11.04
CN1CCCN(C(=O)C2=CC3=NC=NN3C=C2)S1(=O)=O	REAL250004851222	0	33	0.0	-16.90	281.45	3.37	-13.53
CN1CCCN(C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)S1(=O)=O	REAL250004851223	0	39	0.0	-21.70	289.05	2.45	-19.25
CCC(CCOC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851224	0	40	0.0	-11.12	304.68	1.85	-9.27
CN1N=CC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851225	0	34	0.0	-13.68	279.34	1.40	-12.28
CN1CCCN(C(=O)C2=CC=NN2CCF)S1(=O)=O	REAL250004851226	0	34	0.0	-11.01	279.02	1.73	-9.28
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)N=CS1	REAL250004851227	0	33	0.0	-17.45	279.88	2.98	-14.47
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)CCO1	REAL250004851228	0	33	0.0	-19.31	259.31	1.91	-17.40
CCCN1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851229	0	37	0.0	-19.41	302.38	3.66	-15.75
C[C@H](CC(F)(F)F)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851230	0	33	0.0	-9.34	267.43	2.31	-7.03
CCN1C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851231	0	35	0.0	-13.61	276.53	3.21	-10.40
CN1CCCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)S1(=O)=O	REAL250004851232	0	35	0.0	-19.81	285.51	4.27	-15.54
CN1CCCN(C(=O)C2=CC3=C(CCCC3)O2)S1(=O)=O	REAL250004851233	0	38	0.0	-16.97	301.99	4.73	-12.24
CN1CCCN(C(=O)CN2CCNC(=O)C2)S1(=O)=O	REAL250004851234	0	37	0.0	-13.90	287.09	-3.20	-17.10
CC1CC(=O)NC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851235	0	35	0.0	-13.58	269.67	-0.78	-14.36
CN1CCCN(C(=O)C2CC3(C2)CCOC3)S1(=O)=O	REAL250004851236	0	39	0.0	-10.47	300.42	1.90	-8.57
CN1CCCN(C(=O)C2=CC=C3CCCC3=N2)S1(=O)=O	REAL250004851237	0	37	0.0	-17.35	296.89	4.57	-12.78
CN1CCCN(C(=O)C2=COC3=C2CCCC3)S1(=O)=O	REAL250004851238	0	38	0.0	-13.14	302.56	3.78	-9.36
CCC1(CC)CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851239	0	43	0.0	-9.03	317.04	4.53	-4.50
CN1CCCN(C(=O)CN2N=CN=N2)S1(=O)=O	REAL250004851240	0	29	0.0	-14.35	249.38	-0.01	-14.36
CN1CCCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)S1(=O)=O	REAL250004851241	0	41	0.0	-20.73	308.62	5.10	-15.63
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)S1(=O)=O	REAL250004851242	0	37	0.0	-13.95	303.34	3.29	-10.66
CC(C)=CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851243	0	37	0.0	-9.47	293.59	3.64	-5.83
COC1=CC=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851244	0	34	0.0	-21.14	282.16	1.25	-19.89
CC(=O)OCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851245	0	36	0.0	-13.50	298.41	2.61	-10.89
CN1CCCN(C(=O)C2=NN(CCF)C=C2)S1(=O)=O	REAL250004851246	0	34	0.0	-19.98	287.47	3.04	-16.94
CC1=NC=C(CC(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004851247	0	33	0.0	-12.15	285.77	1.87	-10.28
CCCC(CC)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851248	0	42	0.0	-8.90	311.93	4.16	-4.74
CN1CCCN(C(=O)C2C(F)(F)C23CC3)S1(=O)=O	REAL250004851249	0	32	0.0	-11.60	276.08	3.17	-8.43
C=CCOC(=O)NCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851250	0	36	0.0	-12.31	303.32	-0.57	-12.88
COCC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC=C1	REAL250004851251	0	35	0.0	-17.76	289.89	1.83	-15.93
CN1CCCN(C(=O)C2CC3C=CCC(C3)C2)S1(=O)=O	REAL250004851252	0	42	0.0	-17.69	310.29	5.38	-12.31
COC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851253	0	34	0.0	-13.19	281.44	0.44	-12.75
CN1CCCN(C(=O)C[C@H]2COC(=O)N2)S1(=O)=O	REAL250004851254	0	33	0.0	-16.20	270.73	-1.76	-17.96
CC1=CNC(CCC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851255	0	37	0.0	-14.58	302.61	1.93	-12.65
CN1CCCN(C(=O)COC2CCCOC2)S1(=O)=O	REAL250004851256	0	39	0.0	-11.82	306.60	1.54	-10.28
CN1N=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1F	REAL250004851257	0	31	0.0	-17.26	266.04	2.00	-15.26
CN1CCCN(C(=O)C2C(C)(C)C2(F)F)S1(=O)=O	REAL250004851258	0	34	0.0	-10.63	276.85	2.83	-7.80
CN1CCCN(C(=O)C(F)CC2CC2)S1(=O)=O	REAL250004851259	0	34	0.0	-17.34	280.17	3.99	-13.35
CN1CCCN(C(=O)C2=NC=C(Cl)C=N2)S1(=O)=O	REAL250004851260	0	29	0.0	-18.26	264.41	2.15	-16.11
CN1CCCN(C(=O)C2COC(=O)N2)S1(=O)=O	REAL250004851261	0	30	0.0	-14.91	248.44	-2.48	-17.39
CN1CCCN(C(=O)[C@H]2COC(=O)N2)S1(=O)=O	REAL250004851262	0	30	0.0	-14.51	248.18	-2.50	-17.01
CCC(CC(=O)N1CCCN(C)S1(=O)=O)C1CC1	REAL250004851263	0	40	0.0	-8.74	305.58	4.26	-4.48
CC(=CC1CC1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851264	0	35	0.0	-10.35	281.65	3.54	-6.81
CN1CCCN(C(=O)C2CC3(CC(=O)N3)C2)S1(=O)=O	REAL250004851265	0	36	0.0	-14.39	288.36	-0.85	-15.24
CN1CCCN(C(=O)CCOC2CC2)S1(=O)=O	REAL250004851266	0	35	0.0	-10.31	284.95	1.72	-8.59
COCN1N=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851267	0	35	0.0	-13.63	284.48	-0.67	-14.30
CN1CCCN(C(=O)C=CC2=CC=NC=N2)S1(=O)=O	REAL250004851268	0	33	0.0	-14.56	281.39	2.64	-11.92
CN1CCCN(C(=O)[C@H]2C[C@](O)(C#N)C2)S1(=O)=O	REAL250004851269	0	33	0.0	-12.09	275.15	-0.98	-13.07
CN1CCCN(C(=O)C(F)CC2CCCC2)S1(=O)=O	REAL250004851270	0	40	0.0	-9.89	310.69	4.32	-5.57
CN1CCCN(C(=O)C2CC3(C2)CCCO3)S1(=O)=O	REAL250004851271	0	39	0.0	-11.05	300.17	2.14	-8.91
CN1CCCN(C(=O)[C@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004851272	0	38	0.0	-11.92	297.72	4.90	-7.02
COC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC(C)=N1	REAL250004851273	0	37	0.0	-13.80	304.72	0.27	-13.53
COCCC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851274	0	43	0.0	-9.59	320.98	2.30	-7.29
CCSC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851275	0	34	0.0	-21.59	282.33	3.45	-18.14
CN1CCCN(C(=O)CC2COCCO2)S1(=O)=O	REAL250004851276	0	36	0.0	-12.17	284.55	0.77	-11.40
CN1CCCN(C(=O)CC(C)(C)C(C)(F)F)S1(=O)=O	REAL250004851277	0	39	0.0	-10.64	296.83	3.31	-7.33
CCC1(C)CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851278	0	40	0.0	-9.05	300.21	3.96	-5.09
CC(CC(=O)N1CCCN(C)S1(=O)=O)C(F)F	REAL250004851279	0	33	0.0	-10.27	269.06	2.45	-7.82
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)C=N1	REAL250004851280	0	36	0.0	-12.62	291.81	2.36	-10.26
CN1CCCN(C(=O)C2CCCC3=CC=NN32)S1(=O)=O	REAL250004851281	0	38	0.0	-20.86	301.10	3.21	-17.65
CN1CCCN(C(=O)C2=CN=C3CCCC3=C2)S1(=O)=O	REAL250004851282	0	37	0.0	-14.25	297.38	2.92	-11.33
CN1CCCN(C(=O)CC2OCCC2(C)C)S1(=O)=O	REAL250004851283	0	41	0.0	-11.50	309.84	2.74	-8.76
CCC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=N1	REAL250004851284	0	38	0.0	-12.49	309.37	1.93	-10.56
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NC(C)=N1	REAL250004851285	0	35	0.0	-15.80	289.28	3.14	-12.66
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=NS1	REAL250004851286	0	30	0.0	-15.84	261.74	2.05	-13.79
CN1CCCN(C(=O)C=CC2=CN=CC=N2)S1(=O)=O	REAL250004851287	0	33	0.0	-14.54	281.26	0.99	-13.55
CN1CCCN(C(=O)C2=CN=C(F)C(F)=C2)S1(=O)=O	REAL250004851288	0	30	0.0	-10.55	264.62	1.16	-9.39
COC(=O)C(OC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851289	0	34	0.0	-23.96	283.27	1.74	-22.22
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851290	0	37	0.0	-15.61	297.50	3.38	-12.23
CN1CCCN(C(=O)[C@@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004851291	0	38	0.0	-11.82	296.70	4.93	-6.89
CN1CCCN(C(=O)C2=NN(CC#N)C=C2)S1(=O)=O	REAL250004851292	0	32	0.0	-27.03	280.30	2.63	-24.40
CN1CCCN(C(=O)C2=CC=C3CCOC3=C2)S1(=O)=O	REAL250004851293	0	36	0.0	-21.04	293.60	3.50	-17.54
CN1CCCN(C(=O)CC2C[C@@H]3COC[C@H]23)S1(=O)=O	REAL250004851294	0	39	0.0	-11.02	300.92	2.15	-8.87
CCN1C=NC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851295	0	33	0.0	-24.03	275.75	3.83	-20.20
CN1CCCN(C(=O)C2=CC=NN2CC#N)S1(=O)=O	REAL250004851296	0	32	0.0	-14.08	271.79	1.34	-12.74
CC(C)CC(F)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851297	0	36	0.0	-18.23	285.33	3.70	-14.53
C=C(Cl)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851298	0	31	0.0	-9.71	271.22	2.72	-6.99
CC(CC1CCC1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851299	0	40	0.0	-19.06	305.17	4.76	-14.30
CN1CCCN(C(=O)CCCC2CCC2)S1(=O)=O	REAL250004851300	0	40	0.0	-9.20	311.11	4.50	-4.70
CC(CN1C=CN=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851302	0	37	0.0	-13.02	291.63	3.78	-9.24
CN1CCCN(C(=O)C2=CN=C3OC=CC3=C2)S1(=O)=O	REAL250004851303	0	33	0.0	-19.63	279.84	0.88	-18.75
C=CCC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851304	0	40	0.0	-8.63	302.24	3.85	-4.78
CCC(CC(=O)N1CCCN(C)S1(=O)=O)OC	REAL250004851305	0	37	0.0	-10.86	288.04	2.39	-8.47
CCC(CC(=O)N1CCCN(C)S1(=O)=O)C1CCC1	REAL250004851306	0	43	0.0	-8.86	319.79	4.72	-4.14
CC1=NC=CC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851307	0	37	0.0	-12.10	301.75	3.10	-9.00
CC1=CN=CC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851308	0	37	0.0	-11.88	301.89	3.12	-8.76
CN1CCCN(C(=O)C2CC3CCC(C3)C2)S1(=O)=O	REAL250004851309	0	41	0.0	-8.49	284.52	3.54	-4.95
CN1CCCN(C(=O)C2CC(=O)C2(C)C)S1(=O)=O	REAL250004851310	0	36	0.0	-10.36	279.87	2.39	-7.97
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851311	0	37	0.0	-9.75	292.44	3.56	-6.19
CCCC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC=N1	REAL250004851312	0	36	0.0	-18.17	294.03	0.73	-17.44
CC1=CC=C(C)C(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851313	0	36	0.0	-16.74	295.03	2.29	-14.45
CN1CCCN(C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)S1(=O)=O	REAL250004851314	0	37	0.0	-15.95	295.70	1.58	-14.37
CN1CCCN(C(=O)C2=C3C=CNC3=CN=C2)S1(=O)=O	REAL250004851315	0	34	0.0	-18.38	283.87	1.06	-17.32
CN1CCCN(C(=O)CC2CCCC(C#N)C2)S1(=O)=O	REAL250004851316	0	41	0.0	-16.75	316.16	4.13	-12.62
CN1CCCN(C(=O)[C@@H]2CC=CCC2)S1(=O)=O	REAL250004851317	0	35	0.0	-18.23	274.42	3.95	-14.28
CN1CCCN(C(=O)CC2CC(=O)C2)S1(=O)=O	REAL250004851318	0	33	0.0	-12.68	270.52	2.01	-10.67
CN1CCCN(C(=O)C2=CC=CC3=CN=NN32)S1(=O)=O	REAL250004851319	0	33	0.0	-21.75	281.54	1.28	-20.47
CC1=CC=CN=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851320	0	37	0.0	-14.89	304.05	3.37	-11.52
CCC1=CSC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851321	0	34	0.0	-11.14	289.00	3.38	-7.76
CC(C)C1CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851322	0	40	0.0	-9.32	305.73	4.11	-5.21
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NNC1=O	REAL250004851323	0	33	0.0	-16.96	276.53	0.34	-16.62
CN1CCCN(C(=O)C2=C3C=CC=CN3N=N2)S1(=O)=O	REAL250004851324	0	33	0.0	-21.10	277.75	2.52	-18.58
CN1CCCN(C(=O)CC2=CN=CN=C2)S1(=O)=O	REAL250004851325	0	32	0.0	-12.47	268.71	1.90	-10.57
CN1CCCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004851326	0	35	0.0	-11.35	288.53	4.32	-7.03
CC1=NC(C#N)=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851327	0	34	0.0	-12.12	292.25	2.00	-10.12
CN1CCCN(C(=O)C2=CC3=CC=CC=C3C2)S1(=O)=O	REAL250004851328	0	36	0.0	-20.63	291.44	5.42	-15.21
CN1CCCN(C(=O)C2CC(C)(F)C2)S1(=O)=O	REAL250004851329	0	34	0.0	-9.97	269.02	2.89	-7.08
CCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851330	0	31	0.0	-10.86	263.59	2.27	-8.59
CN1C=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C1=O	REAL250004851331	0	33	0.0	-21.88	278.95	1.43	-20.45
C=CCC(CC(C)C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851332	0	43	0.0	-8.61	316.32	4.31	-4.30
CC1CCC(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004851333	0	35	0.0	-11.60	271.52	2.27	-9.33
CN1CCCN(C(=O)C2=CN=C3N=CC=CN23)S1(=O)=O	REAL250004851334	0	33	0.0	-22.65	279.97	4.32	-18.33
C#CC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851335	0	33	0.0	-12.98	284.28	4.11	-8.87
CN1CCCN(C(=O)C2CC3(CC3F)C2)S1(=O)=O	REAL250004851336	0	35	0.0	-10.00	282.55	3.64	-6.36
CC1=CC=CC([C@@H](C)C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851337	0	40	0.0	-10.82	310.96	4.89	-5.93
COC1=CC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004851338	0	37	0.0	-12.78	303.14	0.12	-12.66
CN1CCCN(C(=O)C[C@@H]2CC=CCC2)S1(=O)=O	REAL250004851339	0	38	0.0	-9.40	291.50	4.02	-5.38
COCCOCC=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851340	0	39	0.0	-13.33	320.99	0.66	-12.67
CC1=CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004851341	0	38	0.0	-18.01	295.29	4.61	-13.40
CC[C@H](CC(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851342	0	42	0.0	-8.82	308.08	3.86	-4.96
CC1=C(CC(=O)N2CCCN(C)S2(=O)=O)SC=C1	REAL250004851343	0	34	0.0	-11.00	288.46	3.59	-7.41
CN1CCCN(C(=O)CC23CC(C2)C3)S1(=O)=O	REAL250004851344	0	35	0.0	-9.58	272.76	3.59	-5.99
CCC(C(=O)N1CCCN(C)S1(=O)=O)N1C=NC=N1	REAL250004851345	0	36	0.0	-12.61	290.59	4.00	-8.61
CN1CCCN(C(=O)C=CC2CCCO2)S1(=O)=O	REAL250004851346	0	36	0.0	-11.66	289.26	1.72	-9.94
CCC=CC=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851347	0	35	0.0	-10.58	288.42	3.58	-7.00
CN1CCCN(C(=O)C2=CN3N=CC=C3C=C2)S1(=O)=O	REAL250004851348	0	34	0.0	-15.88	286.72	2.71	-13.17
CN1CCCN(C(=O)C2CCCC3=NN=CN32)S1(=O)=O	REAL250004851349	0	37	0.0	-16.53	291.37	3.80	-12.73
CCN1C(=O)CCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851350	0	38	0.0	-28.67	306.07	2.90	-25.77
CN1CCCN(C(=O)CC2CC=CC2)S1(=O)=O	REAL250004851351	0	35	0.0	-9.45	275.97	3.38	-6.07
CN1CCCN(C(=O)C2=CC=NC3=C2CCC3)S1(=O)=O	REAL250004851352	0	37	0.0	-18.72	295.29	3.71	-15.01
COC(C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CN=C1	REAL250004851353	0	37	0.0	-13.15	300.36	1.93	-11.22
CN1CCCN(C(=O)CCC2=CC=CC(=O)N2)S1(=O)=O	REAL250004851354	0	37	0.0	-17.08	305.94	1.44	-15.64
CN1CCCN(C(=O)C2CCOC(=O)CC2)S1(=O)=O	REAL250004851355	0	37	0.0	-29.34	291.20	3.13	-26.21
CN1CCCN(C(=O)CCCCCF)S1(=O)=O	REAL250004851356	0	36	0.0	-10.68	290.97	3.33	-7.35
CCN1N=NC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004851357	0	36	0.0	-16.26	292.50	1.89	-14.37
CN1CCCN(C(=O)C2CC(=O)CO2)S1(=O)=O	REAL250004851358	0	31	0.0	-12.33	253.85	0.48	-11.85
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CN(C)C1=O	REAL250004851359	0	37	0.0	-16.05	304.52	2.41	-13.64
CC1=NN=NN1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851360	0	32	0.0	-17.69	269.96	0.22	-17.47
CN1CCCN(C(=O)CC2CC(C(F)F)C2)S1(=O)=O	REAL250004851361	0	37	0.0	-10.85	300.70	3.85	-7.00
CN1N=NC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851362	0	33	0.0	-15.62	274.19	0.23	-15.39
CN1CCCN(C(=O)[C@]23C[C@H]2[C@H](F)C3)S1(=O)=O	REAL250004851363	0	32	0.0	-11.59	261.92	2.83	-8.76
CN1CCCN(C(=O)C2=NC=C(F)C=N2)S1(=O)=O	REAL250004851364	0	29	0.0	-18.73	254.04	1.74	-16.99
CN1CCCN(C(=O)C2=CC=NN2CC2CC2)S1(=O)=O	REAL250004851365	0	38	0.0	-11.55	301.29	3.07	-8.48
CN1CCCN(C(=O)C2CCOCC2(C)C)S1(=O)=O	REAL250004851366	0	41	0.0	-19.48	297.60	2.36	-17.12
CN1CCCN(C(=O)C2=CC=CC3=NN=CN32)S1(=O)=O	REAL250004851367	0	33	0.0	-17.88	281.04	3.86	-14.02
CN1CCCN(C(=O)C2CCC(F)(F)CO2)S1(=O)=O	REAL250004851368	0	35	0.0	-12.18	279.78	2.33	-9.85
CC1=NN(CC(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004851369	0	32	0.0	-14.58	271.37	-0.14	-14.72
CN1CCCN(C(=O)C2=CC=C3C=COC3=C2)S1(=O)=O	REAL250004851370	0	34	0.0	-15.16	284.29	3.27	-11.89
CC1=C(C)NC(=O)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851371	0	37	0.0	-22.57	295.97	2.45	-20.12
CCN1N=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C	REAL250004851372	0	37	0.0	-19.55	301.54	3.42	-16.13
CN1CCCN(C(=O)CC2CC3CC3C2)S1(=O)=O	REAL250004851373	0	38	0.0	-9.23	293.76	4.25	-4.98
CCCN1C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851374	0	38	0.0	-13.50	298.30	3.97	-9.53
CN1CCCN(C(=O)C2=CCCOC2)S1(=O)=O	REAL250004851375	0	33	0.0	-11.49	265.96	0.77	-10.72
CN1CCCN(C(=O)C2=CN3N=NC=C3C=C2)S1(=O)=O	REAL250004851376	0	33	0.0	-18.30	281.42	1.41	-16.89
CN1CCCN(C(=O)CCNC2=CN=CN=C2)S1(=O)=O	REAL250004851377	0	37	0.0	-12.47	304.81	0.84	-11.63
CN1CCCN(C(=O)CC2CC3(CCC3)C2)S1(=O)=O	REAL250004851378	0	41	0.0	-9.32	316.42	4.76	-4.56
CN1CCCN(C(=O)C2CCC3=CC=NN3C2)S1(=O)=O	REAL250004851379	0	38	0.0	-14.81	295.88	2.34	-12.47
CN1C=C(OCC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004851380	0	35	0.0	-14.91	292.78	1.59	-13.32
CN1CCCN(C(=O)C=CC2=CC=NC=C2)S1(=O)=O	REAL250004851381	0	34	0.0	-12.02	284.07	2.61	-9.41
CN1CCCN(C(=O)C2CC3=CC=CN=C3C2)S1(=O)=O	REAL250004851382	0	37	0.0	-14.26	290.77	3.09	-11.17
CN1CCCN(C(=O)C2COC(=O)O2)S1(=O)=O	REAL250004851383	0	29	0.0	-31.84	247.93	1.62	-30.22
CC(C(=O)N1CCCN(C)S1(=O)=O)C1CCOC1	REAL250004851384	0	38	0.0	-20.75	292.11	1.93	-18.82
CN1CCCN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)S1(=O)=O	REAL250004851385	0	35	0.0	-9.12	267.61	3.19	-5.93
CN1CCCN(C(=O)C2COC3COCC32)S1(=O)=O	REAL250004851386	0	37	0.0	-20.14	289.09	0.20	-19.94
CC1=CC=NC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851387	0	33	0.0	-18.14	272.87	3.41	-14.73
CC1CCOC1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851388	0	38	0.0	-11.59	290.03	2.22	-9.37
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1C	REAL250004851389	0	34	0.0	-20.22	278.90	2.53	-17.69
C=C1CC2(C1)CC(C(=O)N1CCCN(C)S1(=O)=O)C2	REAL250004851390	0	39	0.0	-9.39	306.17	4.52	-4.87
CN1CCCN(C(=O)C2CCC3C2C3(F)F)S1(=O)=O	REAL250004851391	0	35	0.0	-10.22	278.72	3.59	-6.63
CN1CCCN(C(=O)CC23CCC(CC2)C3)S1(=O)=O	REAL250004851392	0	41	0.0	-9.20	302.95	4.39	-4.81
CCCOCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851393	0	40	0.0	-10.58	318.41	2.47	-8.11
CN1CCCN(C(=O)C2=CN3C=NN=C3C=N2)S1(=O)=O	REAL250004851394	0	32	0.0	-19.77	272.25	4.00	-15.77
CC(C)C(C)C(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851395	0	45	0.0	-8.79	325.52	4.38	-4.41
CO[C@@H]1C[C@@]2(C(=O)N3CCCN(C)S3(=O)=O)C[C@@H]12	REAL250004851396	0	36	0.0	-12.30	288.80	1.71	-10.59
CN1CCCN(C(=O)C2CCC(C)(C)OC2)S1(=O)=O	REAL250004851397	0	41	0.0	-10.93	300.52	2.00	-8.93
CN1CCCN(C(=O)CC2(C)CCCO2)S1(=O)=O	REAL250004851398	0	38	0.0	-10.58	287.25	2.55	-8.03
COC1=CC=CC(CC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851399	0	37	0.0	-14.61	304.72	0.86	-13.75
CN1CCCN(C(=O)C2C3C4CC2C(=O)C43)S1(=O)=O	REAL250004851400	0	35	0.0	-29.94	280.61	3.57	-26.37
CN1CCCN(C(=O)C2=CC=CN3N=NC=C23)S1(=O)=O	REAL250004851401	0	33	0.0	-17.50	281.91	1.44	-16.06
CN1CCCN(C(=O)CC2CC3(CC3)C2)S1(=O)=O	REAL250004851402	0	38	0.0	-9.40	300.15	4.32	-5.08
CC1=NN(C)C(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851403	0	37	0.0	-14.27	301.26	1.98	-12.29
CCC(C)CC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851404	0	42	0.0	-9.03	308.51	3.90	-5.13
CN1CCCN(C(=O)C2CC23CC(C)(C)C3)S1(=O)=O	REAL250004851405	0	41	0.0	-9.90	318.20	4.57	-5.33
CN1CCCN(C(=O)C2CCCC23CCC3)S1(=O)=O	REAL250004851406	0	41	0.0	-9.06	301.93	4.36	-4.70
CN1CCCN(C(=O)[C@@H]2CC2(F)F)S1(=O)=O	REAL250004851407	0	28	0.0	-11.37	243.30	1.68	-9.69
CC1=NN=C2CC(C(=O)N3CCCN(C)S3(=O)=O)CN12	REAL250004851408	0	37	0.0	-26.10	297.39	3.87	-22.23
CN1CCCN(C(=O)[C@H]2CC2(F)F)S1(=O)=O	REAL250004851409	0	28	0.0	-11.62	241.87	1.74	-9.88
CN1CCCN(C(=O)CC23CC(C)(C2)OC3)S1(=O)=O	REAL250004851410	0	39	0.0	-11.79	302.26	2.03	-9.76
CN1CCCN(C(=O)C2=CN=C3C=CC=CN23)S1(=O)=O	REAL250004851411	0	34	0.0	-18.77	283.88	3.72	-15.05
C[C@@H]1C[C@@]2(C(=O)N3CCCN(C)S3(=O)=O)C[C@@H]12	REAL250004851412	0	35	0.0	-10.31	276.42	3.37	-6.94
CC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C#N	REAL250004851413	0	34	0.0	-11.72	292.12	2.04	-9.68
CN1CCCN(C(=O)[C@@H]2CCC(=O)O2)S1(=O)=O	REAL250004851414	0	31	0.0	-15.48	253.50	2.18	-13.30
CN1CCCN(C(=O)C(F)C2CCC2)S1(=O)=O	REAL250004851415	0	34	0.0	-18.22	272.68	3.68	-14.54
CN1CCCN(C(=O)C(F)C2CCOC2)S1(=O)=O	REAL250004851416	0	35	0.0	-22.47	278.23	1.48	-20.99
CCC1(C)CCC(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004851417	0	41	0.0	-11.77	309.31	3.53	-8.24
CN1CCCN(C(=O)C2CC3(CCC3)CO2)S1(=O)=O	REAL250004851418	0	39	0.0	-23.28	301.77	3.47	-19.81
CN1CCCN(C(=O)C2CC3(CC(F)C3)C2)S1(=O)=O	REAL250004851419	0	38	0.0	-10.34	299.29	4.09	-6.25
CN1CCCN(C(=O)C2=CC3=CN=NN3C=C2)S1(=O)=O	REAL250004851420	0	33	0.0	-16.41	280.84	1.54	-14.87
CN1CCCN(C(=O)C23CC(C2)OC3)S1(=O)=O	REAL250004851421	0	33	0.0	-11.31	253.97	0.80	-10.51
COC1=CN=NC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851422	0	33	0.0	-16.64	276.20	0.60	-16.04
CN1CCCN(C(=O)[C@@H]2C[C@H]2C(C)(F)F)S1(=O)=O	REAL250004851423	0	34	0.0	-11.41	285.01	3.06	-8.35
CC1CC(=O)NCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851424	0	38	0.0	-12.49	290.20	-0.10	-12.59
CN1CCCN(C(=O)C2(F)C(C)(C)C2(C)C)S1(=O)=O	REAL250004851425	0	40	0.0	-11.77	301.00	3.74	-8.03
C[C@@H]1OCC[C@@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851426	0	35	0.0	-11.14	265.33	0.94	-10.20
CN1CCCN(C(=O)CC2COC(C)(C)C2)S1(=O)=O	REAL250004851427	0	41	0.0	-10.56	315.35	2.43	-8.13
CN1CCCN(C(=O)C2CCCCC(=O)C2)S1(=O)=O	REAL250004851428	0	39	0.0	-13.23	293.10	2.96	-10.27
COC1(C#N)CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851429	0	36	0.0	-11.25	293.68	1.32	-9.93
CN1CCCN(C(=O)C2CCC3(CCC3)O2)S1(=O)=O	REAL250004851430	0	39	0.0	-23.83	302.53	3.73	-20.10
CC1CCCC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004851431	0	43	0.0	-18.04	314.76	5.07	-12.97
CN1CCCN(C(=O)C2=CC=C3CCC3=C2)S1(=O)=O	REAL250004851432	0	35	0.0	-18.98	284.60	5.04	-13.94
CN1CCCN(C(=O)[C@@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004851433	0	31	0.0	-10.78	258.49	2.47	-8.31
CN1CCCN(C(=O)C2=NC3=NC=CN3C=C2)S1(=O)=O	REAL250004851434	0	33	0.0	-20.09	277.46	5.70	-14.39
CC1=NNC(C(=O)N2CCCN(C)S2(=O)=O)=C1Cl	REAL250004851435	0	31	0.0	-12.17	277.28	0.47	-11.70
CN1CCCN(C(=O)CCC(C)(C)C#N)S1(=O)=O	REAL250004851436	0	37	0.0	-12.69	295.90	2.95	-9.74
CN1CCCN(C(=O)CC2CCC(=O)C2)S1(=O)=O	REAL250004851437	0	36	0.0	-12.43	286.21	2.58	-9.85
CN1CCCN(C(=O)C2CC(C3CCC3)C2)S1(=O)=O	REAL250004851438	0	41	0.0	-9.39	312.72	4.88	-4.51
CN1CCCN(C(=O)C2=CC=CC3=C2COC3)S1(=O)=O	REAL250004851439	0	36	0.0	-19.90	291.78	2.97	-16.93
CC1CC(C(=O)N2CCCN(C)S2(=O)=O)CCS1	REAL250004851440	0	38	0.0	-8.78	287.79	3.40	-5.38
CN1CCCN(C(=O)CCC(C)(C)F)S1(=O)=O	REAL250004851441	0	36	0.0	-10.64	285.39	2.96	-7.68
COC1CC(CCC(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851442	0	41	0.0	-10.76	323.12	2.66	-8.10
CCC1=C(C)C(C(=O)N2CCCN(C)S2(=O)=O)=NO1	REAL250004851443	0	36	0.0	-15.72	293.48	3.64	-12.08
CN1CCCN(C(=O)CN2C=NC=N2)S1(=O)=O	REAL250004851444	0	30	0.0	-16.06	254.12	2.68	-13.38
COCC(C)(O)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851445	0	38	0.0	-11.06	296.62	-0.31	-11.37
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CS1	REAL250004851446	0	34	0.0	-11.24	287.95	3.33	-7.91
CC1=C(C2CC2)ON=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851448	0	37	0.0	-15.20	303.99	4.50	-10.70
CN1CCCN(C(=O)C(F)C2CCOCC2)S1(=O)=O	REAL250004851449	0	38	0.0	-11.72	294.10	1.74	-9.98
CN1CCCN(C(=O)C2CC(=O)NC2(C)C)S1(=O)=O	REAL250004851450	0	38	0.0	-23.71	290.65	0.11	-23.60
CN1CCCN(C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)S1(=O)=O	REAL250004851451	0	36	0.0	-13.06	279.64	-0.14	-13.20
CC1CC(CC(=O)N2CCCN(C)S2(=O)=O)C(C)O1	REAL250004851452	0	41	0.0	-9.76	310.77	2.27	-7.49
CN1CCCN(C(=O)C2=COC(Cl)=C2)S1(=O)=O	REAL250004851453	0	28	0.0	-19.42	255.54	2.40	-17.02
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)SC(F)=C1	REAL250004851454	0	31	0.0	-15.27	272.16	3.47	-11.80
CN1CCCN(C(=O)[C@@H]2[C@H](C(F)F)C2(C)C)S1(=O)=O	REAL250004851455	0	37	0.0	-10.72	288.69	3.40	-7.32
CN1CCCN(C(=O)C2=CC(C3CC3)=CC=N2)S1(=O)=O	REAL250004851456	0	37	0.0	-17.83	300.84	4.84	-12.99
CC(CC1=CC=NC=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851457	0	39	0.0	-19.43	312.63	3.97	-15.46
CN1CCCN(C(=O)C2C3C4CC2CC43)S1(=O)=O	REAL250004851458	0	36	0.0	-20.45	276.39	4.41	-16.04
CN1CCCN(C(=O)C2CC(N3C=CN=C3)C2)S1(=O)=O	REAL250004851459	0	38	0.0	-12.79	301.58	4.18	-8.61
CN1CCCN(C(=O)C2CCCN3C=NN=C23)S1(=O)=O	REAL250004851460	0	37	0.0	-21.30	283.93	4.44	-16.86
CN1CCCN(C(=O)C=CC2CCC2)S1(=O)=O	REAL250004851461	0	35	0.0	-10.10	281.09	3.56	-6.54
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CN1C	REAL250004851462	0	35	0.0	-19.99	282.06	3.81	-16.18
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004851465	0	38	0.0	-10.60	308.30	5.12	-5.48
CC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004851466	0	30	0.0	-17.78	254.94	-0.56	-18.34
CN1CCCN(C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)S1(=O)=O	REAL250004851467	0	37	0.0	-17.12	292.67	4.80	-12.32
O=C(C1=CC=CO1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851618	0	33	0.0	-15.68	281.30	5.40	-10.28
O=C(C1CC1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851619	0	33	0.0	-12.79	276.53	4.92	-7.87
CC(C)CC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851620	0	38	0.0	-11.56	303.66	5.59	-5.97
CCCCCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851621	0	41	0.0	-11.76	329.93	6.55	-5.21
O=C(C1=COC=C1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851622	0	33	0.0	-26.50	281.51	4.62	-21.88
O=C(C1CCC1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851623	0	36	0.0	-11.97	291.73	5.51	-6.46
O=C(C1CCCC1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851624	0	39	0.0	-11.63	303.60	6.11	-5.52
CC(C)(C)CC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851625	0	41	0.0	-11.15	318.62	6.12	-5.03
CCOCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851626	0	36	0.0	-14.50	299.90	4.61	-9.89
CC(C)=CC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851627	0	36	0.0	-13.29	293.97	5.54	-7.75
CC(C)CCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851628	0	41	0.0	-11.63	326.00	6.29	-5.34
CSC(C)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851629	0	36	0.0	-14.29	306.13	5.19	-9.10
COCCCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851630	0	39	0.0	-13.32	320.60	4.05	-9.27
CC1CC1C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851631	0	36	0.0	-12.17	292.12	5.68	-6.49
CCC(CC)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851632	0	41	0.0	-11.39	312.29	5.89	-5.50
CSCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851633	0	33	0.0	-13.75	288.39	4.69	-9.06
CCC(C)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851634	0	38	0.0	-22.68	305.05	5.89	-16.79
CSCCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851635	0	36	0.0	-12.68	310.17	5.46	-7.22
CC(C)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851636	0	35	0.0	-11.73	278.22	4.84	-6.89
CCCCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851637	0	38	0.0	-11.85	308.43	5.76	-6.09
CCCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851638	0	35	0.0	-11.93	286.93	4.98	-6.95
O=C(CC1CC1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851639	0	36	0.0	-12.14	296.35	5.77	-6.37
COC(C)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851640	0	36	0.0	-14.12	293.74	4.31	-9.81
COC(C)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851641	0	36	0.0	-14.12	293.74	4.31	-9.81
CC(C)OCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851642	0	39	0.0	-14.38	320.28	5.34	-9.04
CCCOCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851643	0	39	0.0	-14.29	321.40	5.41	-8.88
COC(C)CC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851644	0	39	0.0	-13.30	318.24	4.82	-8.48
CCC=C(C)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851645	0	39	0.0	-12.82	320.35	6.07	-6.75
O=C(C1=COC=N1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851646	0	32	0.0	-16.68	275.88	2.63	-14.05
COCC(C)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851647	0	39	0.0	-12.39	311.38	3.90	-8.49
C=CCOCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851648	0	37	0.0	-14.55	312.81	5.18	-9.37
C=CCCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851649	0	36	0.0	-11.93	299.74	5.54	-6.39
O=C(CCC1CC1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851650	0	39	0.0	-11.83	318.21	6.59	-5.24
CC(C)C(C)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851651	0	41	0.0	-11.15	312.56	6.00	-5.15
CCCC(C)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851652	0	41	0.0	-22.76	326.54	6.66	-16.10
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CCC=CC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851655	0	36	0.0	-13.23	299.37	5.61	-7.62
O=C(C1=COCC1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851656	0	35	0.0	-23.43	287.48	4.24	-19.19
CC(C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O)C1CC1	REAL250004851657	0	39	0.0	-11.76	307.79	6.25	-5.51
CCOCCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851658	0	39	0.0	-12.93	320.96	4.26	-8.67
C=CCCCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851659	0	39	0.0	-11.94	321.24	6.33	-5.61
O=C(C1=CCCC1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851660	0	37	0.0	-22.86	297.80	6.26	-16.60
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CC=C(C)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851662	0	36	0.0	-12.96	298.91	5.32	-7.64
CC1CC(C(=O)N2CCC(C3=CC=CC=C3)S2(=O)=O)C1	REAL250004851663	0	39	0.0	-11.97	311.27	6.12	-5.85
CSC=CC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851664	0	34	0.0	-14.41	300.29	5.16	-9.25
CC1(C)C[C@@H]1C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851665	0	39	0.0	-12.64	313.14	6.10	-6.54
CC1(C)CC1C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851666	0	39	0.0	-12.18	313.14	6.14	-6.04
CC(=O)NCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851667	0	36	0.0	-17.36	303.81	1.87	-15.49
C#CCCCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851668	0	37	0.0	-13.41	314.21	6.28	-7.13
CC1(CC(=O)N2CCC(C3=CC=CC=C3)S2(=O)=O)CC1	REAL250004851669	0	39	0.0	-11.91	316.68	6.25	-5.66
CCC(C)CC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851670	0	41	0.0	-11.51	321.89	6.25	-5.26
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CCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851674	0	32	0.0	-12.08	265.09	4.26	-7.82
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CC(C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O)=C1CC1	REAL250004851692	0	37	0.0	-13.59	299.46	6.39	-7.20
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CCC(F)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851694	0	35	0.0	-13.23	292.55	5.00	-8.23
NC(=O)CCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851695	0	36	0.0	-17.85	303.11	1.05	-16.80
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CCSCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851699	0	36	0.0	-13.66	309.86	5.58	-8.08
CO[C@H](C)C(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851700	0	36	0.0	-14.04	292.37	4.34	-9.70
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CC1=CC=C(C=CC(=O)N2CC(C)CS2(=O)=O)O1	REAL250004851714	0	33	0.0	-17.42	286.65	3.54	-13.88
CC1CN(C(=O)C2=CC=C(NC(N)=O)C=C2)S(=O)(=O)C1	REAL250004851715	0	35	0.0	-32.96	291.61	-0.81	-33.77
CC1CN(C(=O)C2=CC=CC(C#N)=C2)S(=O)(=O)C1	REAL250004851716	0	30	0.0	-17.29	260.84	3.52	-13.77
CC1CN(C(=O)CC2=CC=CC(F)=C2)S(=O)(=O)C1	REAL250004851717	0	32	0.0	-13.90	278.98	4.10	-9.80
CC1CN(C(=O)CC2CCCCC2)S(=O)(=O)C1	REAL250004851718	0	38	0.0	-11.17	290.88	4.35	-6.82
CC1CN(C(=O)CC2=CC=CC=C2Cl)S(=O)(=O)C1	REAL250004851719	0	32	0.0	-13.78	284.96	4.51	-9.27
CCC1=CC=CC(OCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851720	0	39	0.0	-15.54	324.36	5.41	-10.13
CC1=CC=C(OCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851721	0	36	0.0	-15.13	301.31	4.68	-10.45
CC1CN(C(=O)C2=CC(F)=CC(F)=C2)S(=O)(=O)C1	REAL250004851722	0	29	0.0	-12.99	253.54	3.22	-9.77
COC1=CC=CC=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004851723	0	36	0.0	-16.05	300.88	3.39	-12.66
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004851724	0	34	0.0	-15.29	288.49	4.45	-10.84
COC1=CC=C(CCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851725	0	39	0.0	-14.09	323.46	4.14	-9.95
CC1CN(C(=O)C2=CN(C)C3=CC=CC=C23)S(=O)(=O)C1	REAL250004851726	0	36	0.0	-18.98	294.85	4.84	-14.14
CC1CN(C(=O)CN2CCSC2=O)S(=O)(=O)C1	REAL250004851727	0	31	0.0	-21.04	274.91	1.39	-19.65
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)S1	REAL250004851728	0	32	0.0	-13.72	276.27	3.79	-9.93
CCC1=CC=C(C=CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851729	0	39	0.0	-14.45	325.19	5.96	-8.49
CC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851730	0	35	0.0	-13.74	293.95	4.71	-9.03
CC1=CC=CC(OC(C)C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851731	0	39	0.0	-26.31	316.24	5.37	-20.94
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1F	REAL250004851732	0	32	0.0	-13.95	267.36	3.78	-10.17
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1C	REAL250004851733	0	36	0.0	-15.34	290.21	3.11	-12.23
CC1CN(C(=O)C2=CC(Cl)=CC=C2F)S(=O)(=O)C1	REAL250004851734	0	29	0.0	-14.84	269.19	3.82	-11.02
CCCCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851735	0	41	0.0	-23.40	328.60	6.10	-17.30
CC1CN(C(=O)CCN2CCSC2=O)S(=O)(=O)C1	REAL250004851736	0	34	0.0	-19.88	295.94	1.82	-18.06
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004851737	0	32	0.0	-16.13	267.82	-0.27	-16.40
CC(=O)C1=CN(C)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851738	0	35	0.0	-25.96	287.69	3.10	-22.86
CC1CN(C(=O)C2CC3CCC2C3)S(=O)(=O)C1	REAL250004851739	0	36	0.0	-10.93	271.88	3.92	-7.01
CC1CN(C(=O)C2=CC=CC=C2Cl)S(=O)(=O)C1	REAL250004851740	0	29	0.0	-14.75	259.90	3.70	-11.05
CC1CN(C(=O)C2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004851741	0	29	0.0	-22.77	249.11	3.17	-19.60
CC1CN(C(=O)C2=CC=C(Cl)C=C2)S(=O)(=O)C1	REAL250004851742	0	29	0.0	-22.44	259.44	3.62	-18.82
CC1CN(C(=O)CC2=CC=CS2)S(=O)(=O)C1	REAL250004851743	0	29	0.0	-13.00	261.27	3.18	-9.82
CC1CN(C(=O)C2=NC3=CC=CC=C3C=C2)S(=O)(=O)C1	REAL250004851744	0	34	0.0	-18.96	286.74	4.79	-14.17
CC1CN(C(=O)C2=CC=C(C(C)(C)C)C=C2)S(=O)(=O)C1	REAL250004851745	0	41	0.0	-13.62	319.50	5.59	-8.03
CC1CN(C(=O)C2=CC=C([N+](=O)[O-])C=C2)S(=O)(=O)C1	REAL250004851746	0	31	0.0	-24.43	270.89	3.77	-20.66
CC1=C(C(=O)N2CC(C)CS2(=O)=O)SC=C1	REAL250004851747	0	29	0.0	-21.19	251.65	3.17	-18.02
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851748	0	29	0.0	-14.06	253.53	3.40	-10.66
CC1CN(C(=O)C2=CC=CC(Cl)=C2)S(=O)(=O)C1	REAL250004851749	0	29	0.0	-15.09	257.40	3.59	-11.50
CC1CN(C(=O)C=CC2=CC=CO2)S(=O)(=O)C1	REAL250004851750	0	30	0.0	-16.53	263.02	2.77	-13.76
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851751	0	33	0.0	-24.82	272.11	2.41	-22.41
CC1CN(C(=O)C2=CC=CC=C2F)S(=O)(=O)C1	REAL250004851752	0	29	0.0	-16.33	251.11	3.26	-13.07
CC(=O)NC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851753	0	36	0.0	-32.36	298.70	2.01	-30.35
CC1CN(C(=O)CCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851754	0	35	0.0	-12.61	292.43	4.88	-7.73
CC1CN(C(=O)CC2=CNC3=CC=CC=C23)S(=O)(=O)C1	REAL250004851755	0	36	0.0	-16.44	302.95	4.11	-12.33
CC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851756	0	38	0.0	-23.36	302.87	5.01	-18.35
CC1CN(C(=O)CCC2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004851757	0	35	0.0	-12.95	300.37	4.91	-8.04
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1	REAL250004851758	0	33	0.0	-15.23	280.54	2.57	-12.66
CC1CN(C(=O)C2=CC3=CC=CC=C3S2)S(=O)(=O)C1	REAL250004851759	0	32	0.0	-16.20	278.54	5.03	-11.17
CC1=CC2=NC(C(=O)N3CC(C)CS3(=O)=O)=CN2C=C1	REAL250004851760	0	35	0.0	-22.28	295.53	5.38	-16.90
COCC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851761	0	36	0.0	-17.32	295.05	2.86	-14.46
CC1CN(C(=O)C2CC3=CC=CC=C3S2)S(=O)(=O)C1	REAL250004851762	0	34	0.0	-15.42	294.47	4.87	-10.55
CC1CN(C(=O)C2=CC3=C(N2)SC=C3)S(=O)(=O)C1	REAL250004851763	0	30	0.0	-15.61	264.46	2.97	-12.64
CC1CN(C(=O)C2=CC(Cl)=CN2C)S(=O)(=O)C1	REAL250004851764	0	30	0.0	-15.86	262.15	3.14	-12.72
CC(C)=CC1C(C(=O)N2CC(C)CS2(=O)=O)C1(C)C	REAL250004851765	0	42	0.0	-12.34	330.59	5.53	-6.81
COC1=CC=CC(CCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851766	0	39	0.0	-14.27	321.97	4.19	-10.08
CC1=CC=CC(CCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851767	0	38	0.0	-12.75	313.87	5.55	-7.20
COC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851768	0	33	0.0	-16.22	269.47	2.42	-13.80
COC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851769	0	36	0.0	-14.59	302.05	3.33	-11.26
CC1CN(C(=O)C2=CC=C3OCOC3=C2)S(=O)(=O)C1	REAL250004851770	0	32	0.0	-14.58	270.32	1.94	-12.64
CC1CN(C(=O)C2=CC=C(C#N)C=C2)S(=O)(=O)C1	REAL250004851771	0	30	0.0	-25.12	263.52	3.49	-21.63
CC1=CC=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004851772	0	32	0.0	-14.31	263.64	3.82	-10.49
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(OC)=C1	REAL250004851773	0	37	0.0	-18.43	299.66	1.68	-16.75
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1	REAL250004851774	0	35	0.0	-15.61	283.51	4.40	-11.21
CC1CN(C(=O)CC2=CC=C(Cl)C=C2)S(=O)(=O)C1	REAL250004851775	0	32	0.0	-12.80	289.27	4.55	-8.25
CC1CN(C(=O)CCC2CCCC2)S(=O)(=O)C1	REAL250004851776	0	38	0.0	-11.33	296.70	4.48	-6.85
CCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851777	0	36	0.0	-24.55	293.97	3.35	-21.20
CC1CN(C(=O)C2=CC=CC(F)=C2)S(=O)(=O)C1	REAL250004851778	0	29	0.0	-16.25	247.08	3.14	-13.11
CC1CN(C(=O)CC2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004851779	0	32	0.0	-13.25	278.95	4.10	-9.15
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004851780	0	34	0.0	-23.74	286.44	4.56	-19.18
CC1CN(C(=O)C2=CC=C(F)C=C2F)S(=O)(=O)C1	REAL250004851781	0	29	0.0	-13.11	257.52	3.33	-9.78
COC1=CC=CC=C1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004851782	0	39	0.0	-15.02	322.27	4.20	-10.82
CC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004851783	0	38	0.0	-13.76	309.44	5.27	-8.49
CC1=CC=CC(C)=C1OCC(=O)N1CC(C)CS1(=O)=O	REAL250004851784	0	39	0.0	-15.63	321.66	5.47	-10.16
CC1CN(C(=O)C2=CSC3=CC=CC=C23)S(=O)(=O)C1	REAL250004851785	0	32	0.0	-15.91	283.31	4.67	-11.24
CC1CN(C(=O)C=CC2=CC=CC=C2C#N)S(=O)(=O)C1	REAL250004851786	0	34	0.0	-18.14	301.14	4.74	-13.40
CC1=CC=C(CCC(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004851787	0	41	0.0	-12.70	329.24	6.03	-6.67
CC1=NN(C)C(C)=C1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004851788	0	41	0.0	-16.76	335.81	3.61	-13.15
CC1=NN(C)C(C)=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004851789	0	38	0.0	-17.60	313.43	2.77	-14.83
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1C	REAL250004851790	0	32	0.0	-22.83	263.06	1.67	-21.16
CC1=CC(C)=NN1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004851791	0	38	0.0	-15.92	316.00	3.14	-12.78
CC(NC(=O)C(C)(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004851792	0	41	0.0	-16.31	325.91	1.60	-14.71
CC1CN(C(=O)CCNC(=O)C(C)(C)C)S(=O)(=O)C1	REAL250004851793	0	41	0.0	-17.70	330.56	1.47	-16.23
CCCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1	REAL250004851794	0	35	0.0	-16.97	291.74	2.38	-14.59
CCCC1=NNC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851794	1	35	0.0	-15.68	287.87	2.31	-13.37
CSC1=CC=C(C)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851795	0	36	0.0	-16.19	303.90	4.83	-11.36
CC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004851796	0	31	0.0	-16.51	261.89	3.15	-13.36
CC1CN(C(=O)C2=C3N=CC=CN3N=C2)S(=O)(=O)C1	REAL250004851797	0	31	0.0	-24.80	266.12	2.13	-22.67
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1OC	REAL250004851798	0	37	0.0	-17.32	295.89	2.59	-14.73
CCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851799	0	35	0.0	-23.34	285.27	4.84	-18.50
CC1CN(C(=O)C=CC2=CC=CC(Cl)=C2)S(=O)(=O)C1	REAL250004851800	0	33	0.0	-13.10	297.16	5.10	-8.00
COC1=CC=CC(C=CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851801	0	37	0.0	-14.85	309.91	3.88	-10.97
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004851802	0	35	0.0	-14.21	285.11	4.49	-9.72
CC1CN(C(=O)CC2=CC=CC=C2F)S(=O)(=O)C1	REAL250004851803	0	32	0.0	-15.07	276.46	4.11	-10.96
CC1=CC=CC=C1OCC(=O)N1CC(C)CS1(=O)=O	REAL250004851804	0	36	0.0	-15.24	299.98	4.72	-10.52
CC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851805	0	32	0.0	-15.59	262.07	3.75	-11.84
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004851806	0	35	0.0	-14.67	282.41	4.49	-10.18
CC1CN(C(=O)CC2=CC=CC=C2[N+](=O)[O-])S(=O)(=O)C1	REAL250004851807	0	34	0.0	-19.09	291.73	4.41	-14.68
CC1CN(C(=O)CSC2=CC=NC=C2)S(=O)(=O)C1	REAL250004851808	0	32	0.0	-14.43	286.20	2.74	-11.69
CC(OC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004851809	0	36	0.0	-14.65	291.69	4.62	-10.03
COC1=CC=CC(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851810	0	36	0.0	-15.14	300.53	3.36	-11.78
CC1CN(C(=O)CCC2CCCCC2)S(=O)(=O)C1	REAL250004851811	0	41	0.0	-11.16	313.19	5.07	-6.09
CC1CN(C(=O)C2=CSC3=C2CCCC3)S(=O)(=O)C1	REAL250004851812	0	36	0.0	-23.43	293.98	4.76	-18.67
CC1CN(C(=O)CCCC2=CC=CS2)S(=O)(=O)C1	REAL250004851813	0	35	0.0	-13.08	305.68	4.71	-8.37
CCC1=C(C)C=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851814	0	35	0.0	-21.81	296.81	4.43	-17.38
CC1=CC=C(SCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851815	0	36	0.0	-13.77	310.91	5.24	-8.53
CC1CN(C(=O)C2=CC3=CC=CC=C3OC2)S(=O)(=O)C1	REAL250004851816	0	35	0.0	-15.60	298.30	3.66	-11.94
CCC1=C(C)SC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851817	0	35	0.0	-22.15	295.86	4.37	-17.78
CC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851818	0	31	0.0	-14.25	265.77	2.06	-12.19
CC1CN(C(=O)CCN2C(=O)CCC2=O)S(=O)(=O)C1	REAL250004851819	0	35	0.0	-20.83	299.28	1.49	-19.34
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851820	0	31	0.0	-14.37	276.20	3.20	-11.17
CC1CN(C(=O)C2=CC=C(Cl)C=C2F)S(=O)(=O)C1	REAL250004851821	0	29	0.0	-13.08	267.83	3.78	-9.30
CC1CN(C(=O)C2CCCN(C(N)=O)C2)S(=O)(=O)C1	REAL250004851822	0	38	0.0	-20.75	300.20	-0.21	-20.96
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)O1	REAL250004851823	0	32	0.0	-15.38	262.99	2.86	-12.52
CC1CN(C(=O)CC2=CC=C([N+](=O)[O-])C=C2)S(=O)(=O)C1	REAL250004851824	0	34	0.0	-15.67	300.76	4.70	-10.97
COC1=CC=C(OCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851825	0	37	0.0	-15.59	309.40	3.29	-12.30
CC1=CC=CC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004851826	0	36	0.0	-14.81	299.79	5.03	-9.78
CC1=CC=CC(OCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851827	0	36	0.0	-15.36	301.36	4.69	-10.67
CC1=CC(OCC(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1	REAL250004851828	0	39	0.0	-15.48	322.77	5.34	-10.14
COC1=CC=CC=C1OCC(=O)N1CC(C)CS1(=O)=O	REAL250004851829	0	37	0.0	-18.59	309.15	3.76	-14.83
CC1=CC=C(OCC(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004851830	0	39	0.0	-15.91	319.87	5.18	-10.73
CC1=CC=C(OCCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851831	0	39	0.0	-13.48	322.30	4.38	-9.10
CCC1=CC=C(OCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851832	0	39	0.0	-15.24	324.36	5.41	-9.83
CC1CN(C(=O)COC2=CC=CC=C2C#N)S(=O)(=O)C1	REAL250004851833	0	34	0.0	-20.52	300.13	4.41	-16.11
CSCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851834	0	36	0.0	-24.16	308.84	4.99	-19.17
CC1CN(C(=O)COC2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004851835	0	33	0.0	-14.46	287.88	4.04	-10.42
CC1CN(C(=O)C2=CC=C(Cl)S2)S(=O)(=O)C1	REAL250004851836	0	26	0.0	-12.33	248.71	3.22	-9.11
CC1=CC=CC(C=CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851837	0	36	0.0	-14.06	301.83	5.25	-8.81
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)N1C(C)C	REAL250004851838	0	42	0.0	-17.05	318.96	5.07	-11.98
CC(=O)N1CCC(C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004851839	0	39	0.0	-17.35	306.91	2.43	-14.92
CC1=CC=CC2=NC(C(=O)N3CC(C)CS3(=O)=O)=CN21	REAL250004851840	0	35	0.0	-20.98	293.78	5.33	-15.65
CC1=CC=CC=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004851841	0	35	0.0	-13.42	287.79	4.55	-8.87
CC1CN(C(=O)C2=CC=CC(NC(N)=O)=C2)S(=O)(=O)C1	REAL250004851842	0	35	0.0	-24.41	289.44	-0.76	-25.17
CC1CN(C(=O)CN2C=CC=CC2=O)S(=O)(=O)C1	REAL250004851843	0	32	0.0	-22.08	275.21	2.66	-19.42
CC1CN(C(=O)C2=CC=C3CCCC3=C2)S(=O)(=O)C1	REAL250004851844	0	36	0.0	-14.66	289.79	5.17	-9.49
CC1=NOC(C)=C1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004851845	0	37	0.0	-15.07	311.06	3.60	-11.47
COCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851846	0	36	0.0	-24.36	297.78	2.83	-21.53
CC1CN(C(=O)C2=CC=C(C(N)=O)C=C2)S(=O)(=O)C1	REAL250004851847	0	33	0.0	-31.37	277.21	-0.12	-31.49
CC1CN(C(=O)CC2=CC=C3CCCC3=C2)S(=O)(=O)C1	REAL250004851848	0	39	0.0	-13.89	316.57	5.97	-7.92
CC1CN(C(=O)CCC2=CC=CC=C2F)S(=O)(=O)C1	REAL250004851849	0	35	0.0	-14.17	298.03	4.92	-9.25
CC1=CC=C(OCC(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004851850	0	39	0.0	-15.16	321.38	5.39	-9.77
CC(C)OC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851851	0	39	0.0	-23.17	313.24	4.02	-19.15
CC1CN(C(=O)C2=CC3=CC=CC=C3O2)S(=O)(=O)C1	REAL250004851852	0	32	0.0	-17.39	274.08	4.68	-12.71
CC1CN(C(=O)C2=CC=C3CCCCC3=C2)S(=O)(=O)C1	REAL250004851853	0	39	0.0	-14.30	306.91	5.74	-8.56
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004851854	0	38	0.0	-12.38	307.37	5.27	-7.11
CC1CN(C(=O)C2=CC3=C(CCCC3)S2)S(=O)(=O)C1	REAL250004851855	0	36	0.0	-21.79	298.50	5.18	-16.61
CC1CN(C(=O)C2=CC3=C(CCC3)S2)S(=O)(=O)C1	REAL250004851856	0	33	0.0	-22.02	280.76	4.58	-17.44
COC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851857	0	35	0.0	-26.08	297.47	3.76	-22.32
CCOC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851858	0	39	0.0	-14.40	323.90	4.26	-10.14
CC1=CC=C(C=CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851859	0	36	0.0	-14.70	303.71	5.19	-9.51
COC(=O)NCC(=O)N1CC(C)CS1(=O)=O	REAL250004851860	0	30	0.0	-15.13	260.52	-1.86	-16.99
CC1CN(C(=O)CN2CCCS2(=O)=O)S(=O)(=O)C1	REAL250004851861	0	34	0.0	-23.59	295.17	-1.18	-24.77
CCSCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851862	0	32	0.0	-12.16	277.22	3.22	-8.94
CC1CN(C(=O)CC2=CN3C=CC=CC3=N2)S(=O)(=O)C1	REAL250004851863	0	35	0.0	-21.90	297.16	4.68	-17.22
CCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004851864	0	32	0.0	-16.38	271.70	4.10	-12.28
CC1CN(C(=O)C2=CC=CC(C(N)=O)=C2)S(=O)(=O)C1	REAL250004851865	0	33	0.0	-24.33	275.20	-0.08	-24.41
CC1CN(C(=O)C2CCN(C)C(=O)C2)S(=O)(=O)C1	REAL250004851866	0	36	0.0	-25.16	291.03	1.78	-23.38
C=CCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851867	0	37	0.0	-24.58	306.87	3.93	-20.65
CC1CN(C(=O)C2=CN(C)C(=O)C=C2)S(=O)(=O)C1	REAL250004851868	0	32	0.0	-17.32	276.51	1.99	-15.33
CCC1=NNC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851869	0	32	0.0	-15.95	266.37	1.53	-14.42
CC1CN(C(=O)CCC2CCCO2)S(=O)(=O)C1	REAL250004851870	0	36	0.0	-13.73	290.45	2.15	-11.58
CC1CN(C(=O)CN2C=C([N+](=O)[O-])C=N2)S(=O)(=O)C1	REAL250004851871	0	31	0.0	-17.92	281.43	2.19	-15.73
CC1CN(C(=O)CCC(C)(F)F)S(=O)(=O)C1	REAL250004851872	0	31	0.0	-13.21	265.14	2.78	-10.43
CC1CN(C(=O)COC2CCCCC2)S(=O)(=O)C1	REAL250004851873	0	39	0.0	-13.95	307.49	4.12	-9.83
CC1CN(C(=O)CCOCC(F)(F)F)S(=O)(=O)C1	REAL250004851874	0	32	0.0	-13.62	286.12	1.60	-12.02
CC1CN(C(=O)CCOCC2CCCO2)S(=O)(=O)C1	REAL250004851875	0	40	0.0	-15.59	325.15	1.54	-14.05
COC(=O)N(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004851876	0	33	0.0	-18.47	281.27	1.04	-17.43
CC(=O)C1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851877	0	37	0.0	-17.57	315.34	4.53	-13.04
CC1=NC(C)=C(CC(=O)N2CC(C)CS2(=O)=O)C(=O)N1	REAL250004851878	0	37	0.0	-22.93	309.02	1.28	-21.65
CC1CN(C(=O)C2=CN(C)C(=O)NC2=O)S(=O)(=O)C1	REAL250004851879	0	32	0.0	-21.53	281.77	-0.70	-22.23
CC1CN(C(=O)C2=NOC3=C2CCCC3)S(=O)(=O)C1	REAL250004851880	0	35	0.0	-18.35	284.60	3.83	-14.52
CC1CN(C(=O)C2=CC=C([N+](=O)[O-])N2)S(=O)(=O)C1	REAL250004851881	0	29	0.0	-16.95	258.61	3.35	-13.60
CC1CN(C(=O)C=CC2=CC=NN2C)S(=O)(=O)C1	REAL250004851882	0	33	0.0	-15.94	284.69	2.12	-13.82
CC1CN(C(=O)C2=NNC(C(C)(C)C)=C2)S(=O)(=O)C1	REAL250004851883	0	38	0.0	-16.47	308.47	2.74	-13.73
CC1CN(C(=O)C2=CC(C(C)(C)C)=NN2)S(=O)(=O)C1	REAL250004851883	1	38	0.0	-15.65	305.23	2.67	-12.98
CC1CN(C(=O)CC2=NN3C=CC=NC3=N2)S(=O)(=O)C1	REAL250004851884	0	33	0.0	-27.69	288.26	3.98	-23.71
CC1=CC(C)=NN1C(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004851885	0	41	0.0	-15.98	333.14	3.73	-12.25
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851886	0	32	0.0	-23.93	264.12	3.77	-20.16
CC1CN(C(=O)C2=CC3=CC=CC=C3C=C2)S(=O)(=O)C1	REAL250004851887	0	35	0.0	-15.39	289.57	5.53	-9.86
CC1CN(C(=O)CC2=CSC=C2)S(=O)(=O)C1	REAL250004851888	0	29	0.0	-12.67	261.01	3.01	-9.66
COC1=CC=CC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004851889	0	37	0.0	-16.73	310.66	3.89	-12.84
CC1CN(C(=O)C2=CC=CC(CC#N)=C2)S(=O)(=O)C1	REAL250004851890	0	33	0.0	-19.58	282.21	4.30	-15.28
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C(C)(C)C	REAL250004851891	0	41	0.0	-18.37	318.56	4.00	-14.37
CC1CN(C(=O)C2COC3=CC=CC=C3C2)S(=O)(=O)C1	REAL250004851892	0	37	0.0	-21.40	303.95	3.65	-17.75
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1C(C)(C)C	REAL250004851893	0	41	0.0	-22.06	315.87	3.45	-18.61
CCOC(=O)NCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851894	0	36	0.0	-16.22	304.52	-0.25	-16.47
CC1CN(C(=O)CCSC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851895	0	36	0.0	-13.37	312.72	5.30	-8.07
CCCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851896	0	39	0.0	-24.17	315.47	4.15	-20.02
COCCSCC(=O)N1CC(C)CS1(=O)=O	REAL250004851897	0	33	0.0	-13.48	289.19	1.52	-11.96
CC1CN(C(=O)COC2=CC=CC(C#N)=C2)S(=O)(=O)C1	REAL250004851898	0	34	0.0	-16.92	300.80	4.40	-12.52
CC1CN(C(=O)CCCC2CCCCC2)S(=O)(=O)C1	REAL250004851899	0	44	0.0	-11.55	336.24	5.78	-5.77
CC1=NC=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004851900	0	30	0.0	-14.06	253.81	1.78	-12.28
CC1CN(C(=O)CCCOC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851901	0	39	0.0	-14.40	323.92	4.43	-9.97
CC(=O)NCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851902	0	41	0.0	-18.26	336.03	1.78	-16.48
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N1C	REAL250004851903	0	33	0.0	-16.68	264.45	3.09	-13.59
CC1CN(C(=O)C2=CC([N+](=O)[O-])=CN2C)S(=O)(=O)C1	REAL250004851904	0	32	0.0	-20.74	275.04	3.40	-17.34
CC1CN(C(=O)C2=CC=C([N+](=O)[O-])N2C)S(=O)(=O)C1	REAL250004851905	0	32	0.0	-13.54	270.82	4.12	-9.42
COCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004851906	0	33	0.0	-18.10	283.87	2.38	-15.72
COC1=CC(CC(=O)N2CC(C)CS2(=O)=O)=CC=C1C	REAL250004851907	0	39	0.0	-14.58	320.61	4.11	-10.47
CC1CN(C(=O)CCC2=CC=C(C#N)C=C2)S(=O)(=O)C1	REAL250004851908	0	36	0.0	-14.81	314.81	5.23	-9.58
CC1CN(C(=O)C2=CC=C3OCCC3=C2)S(=O)(=O)C1	REAL250004851909	0	34	0.0	-16.10	276.57	2.93	-13.17
CC1CN(C(=O)C2=NNC(C3CC3)=C2)S(=O)(=O)C1	REAL250004851910	0	33	0.0	-16.09	279.56	2.51	-13.58
CC1CN(C(=O)C2=CC(C3CC3)=NN2)S(=O)(=O)C1	REAL250004851910	1	33	0.0	-15.39	274.11	2.29	-13.10
CC(CC(=O)N1CC(C)CS1(=O)=O)CC(C)(C)C	REAL250004851911	0	43	0.0	-10.99	319.49	4.73	-6.26
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)N1C	REAL250004851912	0	36	0.0	-17.64	286.08	3.93	-13.71
CC1CN(C(=O)CCC2=CC=CO2)S(=O)(=O)C1	REAL250004851913	0	32	0.0	-13.76	273.18	3.00	-10.76
CC1CN(C(=O)CCC2=CC=CS2)S(=O)(=O)C1	REAL250004851914	0	32	0.0	-12.61	284.17	3.93	-8.68
CC(C)CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851915	0	41	0.0	-23.39	323.84	5.78	-17.61
CSC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851916	0	33	0.0	-24.51	282.75	4.11	-20.40
CC1CN(C(=O)COCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851917	0	36	0.0	-16.02	306.97	4.46	-11.56
CC(OCC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004851918	0	39	0.0	-15.21	320.85	5.21	-10.00
CC1CN(C(=O)COC2CCCC2)S(=O)(=O)C1	REAL250004851919	0	36	0.0	-14.21	290.26	3.53	-10.68
CCC(=O)NC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004851920	0	35	0.0	-16.88	287.47	0.36	-16.52
CC1CN(C(=O)CCN2C=CC=N2)S(=O)(=O)C1	REAL250004851921	0	32	0.0	-15.87	273.42	2.05	-13.82
CC1CN(C(=O)CC2=CC=C3OCCC3=C2)S(=O)(=O)C1	REAL250004851922	0	37	0.0	-15.05	306.92	3.91	-11.14
CC1CN(C(=O)CN(C)S(C)(=O)=O)S(=O)(=O)C1	REAL250004851923	0	33	0.0	-16.66	285.39	-1.44	-18.10
CC1CN(C(=O)CCCNC(=O)C2CC2)S(=O)(=O)C1	REAL250004851924	0	39	0.0	-17.39	325.63	1.75	-15.64
CC(C)SCC(=O)N1CC(C)CS1(=O)=O	REAL250004851925	0	32	0.0	-13.28	273.83	3.08	-10.20
CCCOC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851926	0	39	0.0	-15.61	312.82	4.15	-11.46
CCCCSCC(=O)N1CC(C)CS1(=O)=O	REAL250004851927	0	35	0.0	-13.06	298.51	4.02	-9.04
CC1CN(C(=O)C2=CC(F)=CC=C2F)S(=O)(=O)C1	REAL250004851928	0	29	0.0	-15.42	258.87	3.38	-12.04
CC1=CC(OCC(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004851929	0	32	0.0	-18.11	279.78	0.97	-17.14
CON=CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851930	0	36	0.0	-23.59	306.15	3.21	-20.38
CC1CN(C(=O)CCN2C=CC=CC2=O)S(=O)(=O)C1	REAL250004851931	0	35	0.0	-21.52	296.26	3.15	-18.37
CC1CN(C(=O)CCCCNC(N)=O)S(=O)(=O)C1	REAL250004851932	0	37	0.0	-19.48	307.75	-1.80	-21.28
CC1CN(C(=O)CSC(C)(C)C)S(=O)(=O)C1	REAL250004851933	0	35	0.0	-13.22	290.42	3.56	-9.66
CC1=NOC(C)=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004851934	0	34	0.0	-15.69	289.70	2.80	-12.89
CC1CN(C(=O)CNC(=O)C(C)(C)C)S(=O)(=O)C1	REAL250004851935	0	38	0.0	-15.97	308.43	0.78	-15.19
CC1CN(C(=O)C2CC(=O)N(C3CC3)C2)S(=O)(=O)C1	REAL250004851936	0	37	0.0	-31.40	302.23	3.00	-28.40
CC(SC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004851937	0	36	0.0	-13.91	308.19	5.34	-8.57
CC1CN(C(=O)C2=C3NN=CC3=CC=C2)S(=O)(=O)C1	REAL250004851938	0	32	0.0	-17.16	271.55	1.95	-15.21
CC1CN(C(=O)C2=CC=CC3=CNN=C32)S(=O)(=O)C1	REAL250004851938	1	32	0.0	-24.87	272.49	2.00	-22.87
CC1CN(C(=O)C2CC2(Cl)Cl)S(=O)(=O)C1	REAL250004851939	0	26	0.0	-12.02	252.35	2.90	-9.12
CSCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004851940	0	33	0.0	-17.63	294.93	4.54	-13.09
CCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851941	0	32	0.0	-13.86	275.02	4.19	-9.67
COC1=CC=C(C)C=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004851942	0	39	0.0	-16.06	322.29	4.05	-12.01
CCN1C(C)=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004851943	0	39	0.0	-17.27	307.88	4.81	-12.46
CC1CN(C(=O)CC2CCS(=O)(=O)C2)S(=O)(=O)C1	REAL250004851944	0	35	0.0	-19.32	294.71	-0.30	-19.62
CC1CN(C(=O)C2=CC=CC([N+](=O)[O-])=C2)S(=O)(=O)C1	REAL250004851945	0	31	0.0	-19.70	268.86	3.79	-15.91
CCCCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851946	0	43	0.0	-11.43	340.01	5.77	-5.66
CC1CN(C(=O)C2=CC=C(N)C([N+](=O)[O-])=C2)S(=O)(=O)C1	REAL250004851947	0	33	0.0	-15.36	283.69	2.01	-13.35
COC1=CC=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004851948	0	33	0.0	-17.43	273.96	3.09	-14.34
CCCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851949	0	40	0.0	-11.40	318.52	4.98	-6.42
CCCCCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851950	0	46	0.0	-11.43	361.51	6.55	-4.88
COC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004851951	0	36	0.0	-14.42	296.62	4.23	-10.19
CC1CN(C(=O)CCCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851952	0	38	0.0	-13.36	315.42	5.62	-7.74
COC(=O)C1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851953	0	35	0.0	-20.36	295.47	3.79	-16.57
CC(C)C1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1	REAL250004851954	0	35	0.0	-15.98	288.16	2.33	-13.65
CC(C)C1=NNC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851954	1	35	0.0	-15.02	284.75	2.04	-12.98
CC1CN(C(=O)COC2=CC=C(C#N)C=C2)S(=O)(=O)C1	REAL250004851955	0	34	0.0	-16.26	302.29	4.37	-11.89
CCC1=CC=CC=C1OCC(=O)N1CC(C)CS1(=O)=O	REAL250004851956	0	39	0.0	-15.17	321.60	5.47	-9.70
CC1CN(C(=O)C2=CN3C=CC=CC3=N2)S(=O)(=O)C1	REAL250004851957	0	32	0.0	-21.23	273.19	4.82	-16.41
COC1=CC=CC(OCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851958	0	37	0.0	-16.93	309.44	3.31	-13.62
CCCSCC(=O)N1CC(C)CS1(=O)=O	REAL250004851959	0	32	0.0	-13.14	277.01	3.24	-9.90
CC(C)OC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004851960	0	38	0.0	-21.73	311.87	1.65	-20.08
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004851961	0	32	0.0	-14.42	267.56	-0.13	-14.55
CC1CN(C(=O)C2=CC=NC(Cl)=C2)S(=O)(=O)C1	REAL250004851962	0	28	0.0	-14.43	253.98	1.89	-12.54
CC1CN(C(=O)C2=CNC(C(N)=O)=C2)S(=O)(=O)C1	REAL250004851963	0	31	0.0	-37.59	266.57	-1.96	-39.55
CC1CN(C(=O)CN2C=CC([N+](=O)[O-])=N2)S(=O)(=O)C1	REAL250004851964	0	31	0.0	-22.17	281.71	3.14	-19.03
CC1CN(C(=O)C2=CC=CC3=C2OCO3)S(=O)(=O)C1	REAL250004851965	0	32	0.0	-17.67	271.73	1.92	-15.75
CC1CN(C(=O)C=C(C2CC2)C2CC2)S(=O)(=O)C1	REAL250004851966	0	37	0.0	-12.59	294.89	5.13	-7.46
CC1CN(C(=O)CCN2C=C(Cl)C=N2)S(=O)(=O)C1	REAL250004851967	0	32	0.0	-14.49	290.49	2.56	-11.93
CC(=CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004851968	0	36	0.0	-13.55	300.55	5.37	-8.18
CC1=NN(C)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851969	0	32	0.0	-15.58	261.80	1.57	-14.01
CCOC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851970	0	36	0.0	-18.06	292.01	3.31	-14.75
CC1CN(C(=O)CCC2=CN(C)N=C2)S(=O)(=O)C1	REAL250004851971	0	35	0.0	-16.06	295.28	2.67	-13.39
CC1CN(C(=O)C2=C(Cl)N=CS2)S(=O)(=O)C1	REAL250004851972	0	25	0.0	-26.04	244.24	0.91	-25.13
CC1CN(C(=O)CNC(=O)CC(C)(C)C)S(=O)(=O)C1	REAL250004851973	0	41	0.0	-14.94	323.18	1.42	-13.52
CC1CN(C(=O)CC2=CC=C3OCOC3=C2)S(=O)(=O)C1	REAL250004851974	0	35	0.0	-15.86	297.09	2.73	-13.13
COC1=CC=CC(C(C)C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851975	0	39	0.0	-24.11	317.65	3.62	-20.49
CC1CN(C(=O)CCOCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851976	0	39	0.0	-14.13	327.98	4.13	-10.00
CC1CN(C(=O)CN2C=CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004851977	0	36	0.0	-16.19	304.21	5.49	-10.70
CC1=CC=C2OC(C(=O)N3CC(C)CS3(=O)=O)=CC2=C1	REAL250004851978	0	35	0.0	-16.91	295.47	5.35	-11.56
CC1CN(C(=O)C2=CC3=CC=CC=C3N2C)S(=O)(=O)C1	REAL250004851979	0	36	0.0	-16.90	291.09	4.74	-12.16
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=C(F)C=C1	REAL250004851980	0	38	0.0	-12.40	313.80	5.33	-7.07
CC1CN(C(=O)CCC2=NC=CS2)S(=O)(=O)C1	REAL250004851981	0	31	0.0	-14.23	278.75	1.95	-12.28
CC(C)CCSCC(=O)N1CC(C)CS1(=O)=O	REAL250004851982	0	38	0.0	-12.96	316.08	4.53	-8.43
CC(C)COC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004851983	0	38	0.0	-13.64	302.56	3.65	-9.99
CC1CN(C(=O)CC2=CC3=CC=CC=C3O2)S(=O)(=O)C1	REAL250004851984	0	35	0.0	-17.16	300.44	4.56	-12.60
CC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851985	0	32	0.0	-13.65	284.68	3.94	-9.71
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)SC=C1	REAL250004851986	0	32	0.0	-13.35	269.07	4.00	-9.35
CC1CN(C(=O)C2=CC(C(N)=O)=CS2)S(=O)(=O)C1	REAL250004851987	0	30	0.0	-19.71	267.44	-0.62	-20.33
CC1CN(C(=O)CS(C)(=O)=O)S(=O)(=O)C1	REAL250004851988	0	28	0.0	-23.39	252.55	-1.88	-25.27
CC1CN(C(=O)C2=CC=C3NC(=O)OC3=C2)S(=O)(=O)C1	REAL250004851989	0	32	0.0	-18.79	275.13	0.78	-18.01
CCC1=NC(CC(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004851990	0	34	0.0	-15.83	297.96	2.69	-13.14
CC(OCC1CC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004851991	0	36	0.0	-13.73	293.26	3.66	-10.07
CC1CN(C(=O)CC2CCCCC2C)S(=O)(=O)C1	REAL250004851992	0	41	0.0	-11.36	309.37	4.78	-6.58
COCC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004851993	0	32	0.0	-18.20	286.40	1.06	-17.14
CC1CN(C(=O)CC(C2CC2)C2CC2)S(=O)(=O)C1	REAL250004851994	0	39	0.0	-10.96	310.99	5.32	-5.64
CCC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851995	0	31	0.0	-13.85	270.24	2.19	-11.66
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC([N+](=O)[O-])=C1	REAL250004851996	0	34	0.0	-18.49	290.27	4.46	-14.03
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(=O)N1	REAL250004851997	0	32	0.0	-25.17	277.89	0.66	-24.51
COCCOCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851998	0	36	0.0	-14.49	300.18	0.40	-14.09
CC(OCC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004851999	0	39	0.0	-15.21	320.85	5.21	-10.00
CC1CN(C(=O)CC(C)(C)C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852000	0	41	0.0	-11.81	317.92	5.60	-6.21
CC(=CC(=O)N1CC(C)CS1(=O)=O)C1=CC=C(F)C=C1	REAL250004852001	0	36	0.0	-13.34	308.69	5.38	-7.96
CC(C)CCOCC(=O)N1CC(C)CS1(=O)=O	REAL250004852002	0	38	0.0	-13.93	306.13	3.56	-10.37
CC1CN(C(=O)COCCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852003	0	39	0.0	-14.74	326.97	5.29	-9.45
CC1CN(C(=O)C2=CSC(C3CC3)=N2)S(=O)(=O)C1	REAL250004852004	0	32	0.0	-16.11	281.72	3.59	-12.52
C=CCCOC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852005	0	36	0.0	-13.89	295.89	3.45	-10.44
CC1=C2OC(C(=O)N3CC(C)CS3(=O)=O)=CC2=CC=C1	REAL250004852006	0	35	0.0	-17.40	295.51	5.34	-12.06
CC1CN(C(=O)C2=CC=C3COCC3=C2)S(=O)(=O)C1	REAL250004852007	0	34	0.0	-15.94	276.68	2.37	-13.57
CC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852008	0	28	0.0	-14.11	248.76	1.44	-12.67
CC(CC1=CC=C(F)C=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852009	0	38	0.0	-12.15	313.36	5.34	-6.81
CC(CC1=CC=CC(F)=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852010	0	38	0.0	-20.62	316.45	5.77	-14.85
CC1=CC=C([N+](=O)[O-])C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852011	0	34	0.0	-18.31	292.05	4.53	-13.78
CC1CN(C(=O)C=CC2=CSC=N2)S(=O)(=O)C1	REAL250004852012	0	29	0.0	-18.06	266.78	1.77	-16.29
CCC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852013	0	34	0.0	-13.99	287.26	2.82	-11.17
CC(CC(=O)N1CC(C)CS1(=O)=O)C1CCCCC1	REAL250004852014	0	44	0.0	-10.86	325.69	5.46	-5.40
CC1=NN(C)C(C)=C1C(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852015	0	41	0.0	-29.58	322.25	2.84	-26.74
CC1CN(C(=O)C2=CC=C(C(N)=O)N=C2)S(=O)(=O)C1	REAL250004852016	0	32	0.0	-16.53	272.60	-1.94	-18.47
CC1CN(C(=O)CC2=CN(C)N=C2)S(=O)(=O)C1	REAL250004852017	0	32	0.0	-16.78	275.39	1.83	-14.95
CCN1N=C(C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852018	0	35	0.0	-15.51	283.61	2.43	-13.08
CC1=CC=CC(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852019	0	35	0.0	-13.85	293.98	4.70	-9.15
CC1=CC([N+](=O)[O-])=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852020	0	34	0.0	-13.29	291.88	4.48	-8.81
CC1CN(C(=O)C2CCCCCC2)S(=O)(=O)C1	REAL250004852021	0	38	0.0	-11.21	284.35	3.98	-7.23
CC1CN(C(=O)CC2=CC=C(C#N)C=C2)S(=O)(=O)C1	REAL250004852022	0	33	0.0	-14.75	293.40	4.43	-10.32
CC1CN(C(=O)C2=CC=CC(F)=C2F)S(=O)(=O)C1	REAL250004852023	0	29	0.0	-16.62	258.76	3.37	-13.25
CC1CN(C(=O)CC2CCCC(C)C2)S(=O)(=O)C1	REAL250004852024	0	41	0.0	-11.04	311.73	4.95	-6.09
CC1CN(C(=O)C2=CC=C(C(F)F)C=C2)S(=O)(=O)C1	REAL250004852025	0	32	0.0	-24.39	274.86	3.97	-20.42
CC(C)C1=NC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004852026	0	34	0.0	-16.36	293.87	3.33	-13.03
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1F	REAL250004852027	0	38	0.0	-14.03	310.94	5.35	-8.68
CC1CN(C(=O)CC2=CC=CC(Cl)=C2)S(=O)(=O)C1	REAL250004852028	0	32	0.0	-13.28	289.30	4.54	-8.74
CC1=NOC(C)=C1C(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852029	0	37	0.0	-13.17	294.52	3.21	-9.96
CC1=NN2C=CC=NC2=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852030	0	34	0.0	-24.16	294.50	2.51	-21.65
CC1CN(C(=O)C2CCOC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852031	0	37	0.0	-14.81	298.50	3.70	-11.11
CCC1=CC=C(C(C)C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852032	0	41	0.0	-12.16	329.91	5.95	-6.21
CCSC(C(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004852033	0	38	0.0	-13.01	301.73	4.22	-8.79
CC(C)CC(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852034	0	40	0.0	-10.93	306.34	4.41	-6.52
CCCCCCC(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852035	0	46	0.0	-11.04	353.47	6.22	-4.82
CC1=CC=C(F)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852036	0	32	0.0	-28.42	268.71	3.83	-24.59
CC1CN(C(=O)CCN2CCCC2=O)S(=O)(=O)C1	REAL250004852037	0	36	0.0	-18.75	297.08	2.14	-16.61
CC1=CC=C(C)C(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852038	0	38	0.0	-13.58	309.23	5.23	-8.35
CC(C)CCC(=O)NCC(=O)N1CC(C)CS1(=O)=O	REAL250004852039	0	41	0.0	-16.11	330.55	1.60	-14.51
CC1CN(C(=O)CC2CC3CCC2C3)S(=O)(=O)C1	REAL250004852040	0	39	0.0	-11.63	297.26	4.60	-7.03
CC1CN(C(=O)CCCN2C=CC=N2)S(=O)(=O)C1	REAL250004852041	0	35	0.0	-17.19	294.91	2.84	-14.35
CCOCCOC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852042	0	39	0.0	-15.86	317.06	2.32	-13.54
CC1=CC=C(C(C)C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852043	0	38	0.0	-12.41	308.43	5.18	-7.23
CNC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852044	0	35	0.0	-25.19	296.60	-0.38	-25.57
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1Cl	REAL250004852045	0	32	0.0	-13.84	276.09	4.18	-9.66
CC1CN(C(=O)C2=CC=CN(C)C2=O)S(=O)(=O)C1	REAL250004852046	0	32	0.0	-27.63	276.65	1.99	-25.64
CC1CN(C(=O)C2=CC=CC(C(F)F)=C2)S(=O)(=O)C1	REAL250004852047	0	32	0.0	-19.83	274.14	4.06	-15.77
CCC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852048	0	41	0.0	-11.90	325.56	5.96	-5.94
CC1CN(C(=O)C2CCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852049	0	36	0.0	-14.30	294.19	5.02	-9.28
COC(=O)NCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852050	0	33	0.0	-16.44	282.65	-1.18	-17.62
CC(=O)N1CCCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852051	0	39	0.0	-20.89	306.11	2.36	-18.53
CC1CN(C(=O)CN2N=CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852052	0	35	0.0	-18.79	301.24	3.60	-15.19
CC1=CC=CC=C1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004852053	0	38	0.0	-12.89	309.28	5.31	-7.58
COC(=O)N(C)CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852054	0	39	0.0	-18.35	323.80	2.21	-16.14
COC(=O)NCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852055	0	36	0.0	-16.00	304.15	-0.39	-16.39
CC1CN(C(=O)CC2=CCCCC2)S(=O)(=O)C1	REAL250004852056	0	36	0.0	-12.43	288.43	4.26	-8.17
CC1CN(C(=O)CCCC(C)(C)C)S(=O)(=O)C1	REAL250004852057	0	40	0.0	-11.35	309.25	4.33	-7.02
COC(=O)CSCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852058	0	35	0.0	-16.44	311.01	3.25	-13.19
CCC(CC(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004852059	0	40	0.0	-10.60	293.83	4.02	-6.58
CC1CN(C(=O)C2=CN=C(C3CC3)S2)S(=O)(=O)C1	REAL250004852060	0	32	0.0	-14.13	280.07	3.14	-10.99
CC1CN(C(=O)C2=CC=C3C(=C2)N=NN3C)S(=O)(=O)C1	REAL250004852061	0	34	0.0	-31.81	286.29	1.85	-29.96
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1F	REAL250004852062	0	32	0.0	-22.69	269.06	4.09	-18.60
CC1CN(C(=O)COCC2CCCO2)S(=O)(=O)C1	REAL250004852063	0	37	0.0	-17.75	304.15	1.88	-15.87
CC1CN(C(=O)C2=COC3=CC=CC=C23)S(=O)(=O)C1	REAL250004852064	0	32	0.0	-17.18	268.92	3.62	-13.56
CC1CN(C(=O)C2COC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852065	0	34	0.0	-13.52	277.10	3.09	-10.43
CCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004852066	0	39	0.0	-14.16	314.72	4.25	-9.91
CC1CN(C(=O)C=CC2CCOCC2)S(=O)(=O)C1	REAL250004852067	0	37	0.0	-13.89	300.43	2.51	-11.38
CC1CN(C(=O)CCCS(C)(=O)=O)S(=O)(=O)C1	REAL250004852068	0	34	0.0	-23.43	296.16	-0.58	-24.01
CC1=NN(C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852069	0	32	0.0	-15.53	266.57	1.58	-13.95
CSC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852070	0	30	0.0	-14.49	271.45	3.69	-10.80
CC(CC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852071	0	38	0.0	-12.34	308.42	5.31	-7.03
CCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852072	0	32	0.0	-15.57	266.49	1.76	-13.81
COC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852073	0	31	0.0	-15.77	261.93	-2.25	-18.02
CC1CN(C(=O)CCCN2C=CC=CC2=O)S(=O)(=O)C1	REAL250004852074	0	38	0.0	-22.64	317.73	3.95	-18.69
CC1CN(C(=O)CC2=CC=C(Cl)N=C2)S(=O)(=O)C1	REAL250004852075	0	31	0.0	-14.37	282.74	2.70	-11.67
CC1CN(C(=O)C2=CN3C=NN=C3C=C2)S(=O)(=O)C1	REAL250004852076	0	31	0.0	-18.34	273.30	4.46	-13.88
CC1CN(C(=O)COC2CCCCC2C)S(=O)(=O)C1	REAL250004852077	0	42	0.0	-13.94	325.23	4.87	-9.07
CC(C)NC(=O)CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852078	0	41	0.0	-19.40	334.25	1.84	-17.56
CC1CN(C(=O)CC2CCOCC2)S(=O)(=O)C1	REAL250004852079	0	36	0.0	-12.05	281.94	1.96	-10.09
CC1CN(C(=O)CCC2=CSC=N2)S(=O)(=O)C1	REAL250004852080	0	31	0.0	-14.52	276.73	1.91	-12.61
CC1=NN=C2C=CC(C(=O)N3CC(C)CS3(=O)=O)=CN12	REAL250004852081	0	34	0.0	-18.92	294.64	4.31	-14.61
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1F	REAL250004852082	0	35	0.0	-22.12	290.53	4.25	-17.87
CC1CN(C(=O)C2=NC=CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852083	0	34	0.0	-20.78	291.52	3.39	-17.39
CCNC(=O)CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852084	0	38	0.0	-19.36	313.62	1.04	-18.32
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004852085	0	36	0.0	-14.31	293.12	3.13	-11.18
CC1CN(C(=O)CCC(=O)C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852086	0	37	0.0	-16.58	314.16	4.66	-11.92
CC1CN(C(=O)C2CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852087	0	33	0.0	-14.16	276.19	4.54	-9.62
CC1CN(C(=O)C2CCCC(C)C2)S(=O)(=O)C1	REAL250004852088	0	38	0.0	-22.00	284.32	4.05	-17.95
CC1=NN(C)C=C1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004852089	0	38	0.0	-16.38	315.43	3.20	-13.18
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC(F)=C1	REAL250004852090	0	38	0.0	-12.44	312.31	5.38	-7.06
CC1=NC(CCC(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004852091	0	34	0.0	-15.01	300.21	2.57	-12.44
CC(=CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1C	REAL250004852092	0	39	0.0	-14.03	319.58	5.84	-8.19
CC1CN(C(=O)COC2CCOCC2)S(=O)(=O)C1	REAL250004852093	0	37	0.0	-15.52	300.23	1.68	-13.84
CCCCC(CC)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852094	0	43	0.0	-11.07	329.23	5.25	-5.82
CC1CN(C(=O)CC2CCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852095	0	39	0.0	-12.71	308.34	5.83	-6.88
CC1CN(C(=O)COC2CCCC(C)C2)S(=O)(=O)C1	REAL250004852096	0	42	0.0	-14.03	326.26	4.82	-9.21
CC1=CC=CC=C1C(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852097	0	41	0.0	-12.11	323.34	5.85	-6.26
CC1CN(C(=O)C2CSC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852098	0	34	0.0	-14.62	291.76	4.81	-9.81
CC1CN(C(=O)C2CCSCC2)S(=O)(=O)C1	REAL250004852099	0	33	0.0	-22.28	275.06	3.70	-18.58
CC(C)N1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852100	0	35	0.0	-19.07	289.64	3.00	-16.07
CC(CC1CCCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852101	0	44	0.0	-21.62	327.42	5.84	-15.78
CC1CN(C(=O)CC2CCC(C)CC2)S(=O)(=O)C1	REAL250004852102	0	41	0.0	-11.05	304.66	4.75	-6.30
CC1=NOC(COCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852103	0	34	0.0	-19.08	298.60	0.06	-19.02
CC(CC1CCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852104	0	41	0.0	-22.59	312.68	4.64	-17.95
CCC(CC1CCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852105	0	44	0.0	-11.54	328.23	5.32	-6.22
CC1CN(C(=O)CCC2CCCCO2)S(=O)(=O)C1	REAL250004852106	0	39	0.0	-13.09	308.57	2.96	-10.13
CCC(OC1CCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852107	0	42	0.0	-13.46	317.94	4.83	-8.63
CC(OC1CCCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852108	0	42	0.0	-24.81	321.70	4.83	-19.98
CC(OC1CCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852109	0	39	0.0	-13.53	303.39	4.24	-9.29
COC1=CC=C(C(C)C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852110	0	39	0.0	-12.93	315.37	3.82	-9.11
CC1CN(C(=O)C2CC3CCC2O3)S(=O)(=O)C1	REAL250004852111	0	34	0.0	-12.07	260.63	1.42	-10.65
CNC(=O)C1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852112	0	36	0.0	-24.64	297.13	1.41	-23.23
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC(F)=C1	REAL250004852113	0	35	0.0	-23.01	294.57	4.40	-18.61
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N=NN1C	REAL250004852114	0	31	0.0	-21.48	261.47	0.72	-20.76
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CS1	REAL250004852115	0	32	0.0	-12.40	277.71	3.75	-8.65
CC1CN(C(=O)C2=CC3=C(C=CO3)S2)S(=O)(=O)C1	REAL250004852116	0	29	0.0	-16.59	259.10	2.93	-13.66
CC(CC1=CC=CC=C1F)C(=O)N1CC(C)CS1(=O)=O	REAL250004852117	0	38	0.0	-12.97	308.59	5.16	-7.81
CC1=CC=CC(C(C)C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852118	0	38	0.0	-12.54	304.28	5.28	-7.26
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CSC=C1	REAL250004852119	0	32	0.0	-23.84	280.37	3.37	-20.47
CCOC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004852120	0	35	0.0	-14.28	289.42	0.80	-13.48
CCCCSCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852121	0	38	0.0	-11.94	320.22	4.80	-7.14
CC1CN(C(=O)C=CC2CCCCC2)S(=O)(=O)C1	REAL250004852122	0	39	0.0	-12.47	307.57	4.97	-7.50
CSCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852123	0	35	0.0	-12.38	298.76	3.88	-8.50
CC1CN(C(=O)C2=C3C=CN(C)C3=CC=C2)S(=O)(=O)C1	REAL250004852124	0	36	0.0	-19.33	298.57	5.00	-14.33
CCCNC(=O)CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852125	0	41	0.0	-19.38	335.12	1.80	-17.58
CC(=O)C1=CSC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852126	0	31	0.0	-32.34	279.25	2.81	-29.53
CC1=NC(C(=O)N2CC(C)CS2(=O)=O)=C2C=CC=CN12	REAL250004852127	0	35	0.0	-23.34	292.50	5.43	-17.91
CC1CN(C(=O)CCCOC2=CC=CN=C2)S(=O)(=O)C1	REAL250004852128	0	38	0.0	-15.25	317.28	2.69	-12.56
CC1CN(C(=O)C2CCC(C)CC2)S(=O)(=O)C1	REAL250004852129	0	38	0.0	-21.75	284.41	4.31	-17.44
CC1CN(C(=O)C2=C3C=CC=CN3N=C2)S(=O)(=O)C1	REAL250004852130	0	32	0.0	-27.07	270.24	2.96	-24.11
CC1CN(C(=O)C2CCCCCCC2)S(=O)(=O)C1	REAL250004852131	0	41	0.0	-11.02	290.71	4.49	-6.53
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CO1	REAL250004852132	0	32	0.0	-14.52	270.35	3.45	-11.07
CC1=CC(F)=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852133	0	32	0.0	-14.00	268.49	3.82	-10.18
CC1CN(C(=O)CCC2CCC(C)O2)S(=O)(=O)C1	REAL250004852134	0	39	0.0	-13.51	310.19	2.96	-10.55
CCCC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852135	0	34	0.0	-13.54	291.84	2.97	-10.57
CCCCCCC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852136	0	43	0.0	-11.52	333.83	5.42	-6.10
CC1CN(C(=O)C2=CN=C3C=CSC3=C2)S(=O)(=O)C1	REAL250004852137	0	31	0.0	-16.56	272.25	2.55	-14.01
CC1CN(C(=O)CCC2CCOCC2)S(=O)(=O)C1	REAL250004852138	0	39	0.0	-12.80	305.89	2.61	-10.19
CC1=CC=C(C(C)C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852139	0	35	0.0	-14.91	293.71	3.60	-11.31
CC1CN(C(=O)CCCC2CCCC2)S(=O)(=O)C1	REAL250004852140	0	41	0.0	-11.70	319.75	5.20	-6.50
CC1CN(C(=O)C2=NN(C)C(C3CC3)=C2)S(=O)(=O)C1	REAL250004852141	0	36	0.0	-18.39	298.82	3.70	-14.69
CC1CN(C(=O)C2=CC=CC(F)=C2Cl)S(=O)(=O)C1	REAL250004852142	0	29	0.0	-15.03	267.06	3.77	-11.26
CCCCCC(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852143	0	43	0.0	-11.07	331.98	5.44	-5.63
CC(C(=O)N1CC(C)CS1(=O)=O)C1CCCC1	REAL250004852144	0	38	0.0	-22.08	296.37	4.37	-17.71
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1	REAL250004852145	0	32	0.0	-15.88	272.51	3.94	-11.94
CC1=CSC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852146	0	29	0.0	-13.36	252.86	2.90	-10.46
CC1CN(C(=O)CC2=CC(F)=CC=C2F)S(=O)(=O)C1	REAL250004852147	0	32	0.0	-13.61	282.91	4.16	-9.45
CC1CN(C(=O)C2=CC=C(C#N)S2)S(=O)(=O)C1	REAL250004852148	0	27	0.0	-13.90	253.26	3.18	-10.72
CC1=CC(C)=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852149	0	32	0.0	-16.77	268.11	3.99	-12.78
CC1CN(C(=O)C2=CN(CC(N)=O)N=N2)S(=O)(=O)C1	REAL250004852150	0	32	0.0	-32.22	281.95	-2.75	-34.97
C#CCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852151	0	35	0.0	-26.55	299.75	3.89	-22.66
C=CCOCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852152	0	36	0.0	-13.27	300.95	2.47	-10.80
CC1CN(C(=O)C2CC2C2CCCCC2)S(=O)(=O)C1	REAL250004852153	0	42	0.0	-11.91	325.67	5.66	-6.25
CC(C)CC(=O)NCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852154	0	41	0.0	-17.65	330.35	1.58	-16.07
CC1CN(C(=O)CCC(F)(F)F)S(=O)(=O)C1	REAL250004852155	0	28	0.0	-11.71	250.65	2.26	-9.45
CC1CN(C(=O)CC2CCCCCC2)S(=O)(=O)C1	REAL250004852156	0	41	0.0	-11.02	302.59	4.74	-6.28
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CN(C)N=C1	REAL250004852157	0	35	0.0	-29.58	294.25	2.14	-27.44
CC1CN(C(=O)CCC2=COC=C2)S(=O)(=O)C1	REAL250004852158	0	32	0.0	-13.81	273.20	2.84	-10.97
CC1CN(C(=O)CCC2CCCOC2)S(=O)(=O)C1	REAL250004852159	0	39	0.0	-12.40	304.28	2.69	-9.71
CC1=CC=CN=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852160	0	31	0.0	-18.39	266.38	2.10	-16.29
CC1CN(C(=O)C2=CN=C3C(=C2)C=NN3C)S(=O)(=O)C1	REAL250004852161	0	34	0.0	-16.31	285.06	2.24	-14.07
CC1CN(C(=O)CCOC2CCOCC2)S(=O)(=O)C1	REAL250004852162	0	40	0.0	-13.41	319.64	1.41	-12.00
CC1CN(C(=O)C2C(C)(C)C2(C)C)S(=O)(=O)C1	REAL250004852163	0	38	0.0	-11.75	291.27	3.98	-7.77
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(F)C=C1F	REAL250004852164	0	32	0.0	-13.49	279.15	4.01	-9.48
CC1CN(C(=O)CCC2CCOC2)S(=O)(=O)C1	REAL250004852165	0	36	0.0	-12.99	286.48	1.89	-11.10
CC1CN(C(=O)C2=CC(C#N)=CS2)S(=O)(=O)C1	REAL250004852166	0	27	0.0	-13.47	252.55	3.00	-10.47
CC(C)C1=NN(C)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852167	0	38	0.0	-15.30	302.09	2.87	-12.43
CC(C)C1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004852168	0	38	0.0	-18.02	307.94	3.46	-14.56
COC1=CSC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852169	0	30	0.0	-13.94	262.19	1.93	-12.01
CC(C)CCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852170	0	43	0.0	-11.34	336.08	5.49	-5.85
CC1=CC=C(CCC(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852171	0	35	0.0	-14.30	296.62	3.78	-10.52
COC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852172	0	32	0.0	-15.16	262.50	1.86	-13.30
CC1CN(C(=O)COC2CCOC2)S(=O)(=O)C1	REAL250004852173	0	34	0.0	-14.64	281.03	0.91	-13.73
CC1CN(C(=O)C2CC23CCCC3)S(=O)(=O)C1	REAL250004852174	0	36	0.0	-12.00	284.69	4.29	-7.71
CC1CN(C(=O)C2CC(F)(F)C2)S(=O)(=O)C1	REAL250004852175	0	29	0.0	-11.26	250.61	2.53	-8.73
CC1CN(C(=O)C2=C3CCCCC3=NN2C)S(=O)(=O)C1	REAL250004852176	0	39	0.0	-16.13	314.91	3.30	-12.83
CCC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852177	0	41	0.0	-23.02	320.99	5.97	-17.05
CC1CN(C(=O)C2=CC=CC(Cl)=C2F)S(=O)(=O)C1	REAL250004852178	0	29	0.0	-15.76	268.64	3.80	-11.96
CC1CN(C(=O)CC2=CC=C(F)C=C2F)S(=O)(=O)C1	REAL250004852179	0	32	0.0	-14.10	282.91	4.18	-9.92
CC1CN(C(=O)CC2=CC=C(F)C(F)=C2)S(=O)(=O)C1	REAL250004852180	0	32	0.0	-14.17	285.28	4.15	-10.02
CC1CN(C(=O)CC2=C(F)C=CC=C2F)S(=O)(=O)C1	REAL250004852181	0	32	0.0	-16.22	283.15	4.08	-12.14
CC1CN(C(=O)C2CC2CC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852182	0	39	0.0	-12.42	317.93	6.33	-6.09
CC1CN(C(=O)CC2=CC=CC(F)=C2F)S(=O)(=O)C1	REAL250004852183	0	32	0.0	-16.26	282.80	4.15	-12.11
CC(C)CC(C)OCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852184	0	44	0.0	-12.16	346.34	4.01	-8.15
CC1CN(C(=O)CC2CCCCO2)S(=O)(=O)C1	REAL250004852185	0	36	0.0	-13.35	285.18	3.00	-10.35
CCN(CC)C(=O)CCC(=O)N1CC(C)CS1(=O)=O	REAL250004852186	0	41	0.0	-16.94	330.19	3.29	-13.65
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1F	REAL250004852187	0	33	0.0	-14.81	272.98	2.71	-12.10
CC1=CC(Cl)=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852188	0	32	0.0	-13.79	278.80	4.25	-9.54
CC1CN(C(=O)C2=NN(C3CCCC3)C=C2)S(=O)(=O)C1	REAL250004852189	0	39	0.0	-18.28	312.40	4.28	-14.00
CC1CN(C(=O)C2=CC=NN2C2CCCC2)S(=O)(=O)C1	REAL250004852190	0	39	0.0	-14.95	304.89	3.89	-11.06
CC(C)N1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852191	0	35	0.0	-14.59	281.31	2.54	-12.05
CC1CN(C(=O)CC2=CC=CN=C2)S(=O)(=O)C1	REAL250004852192	0	31	0.0	-14.89	265.86	2.28	-12.61
CC1CN(C(=O)C2CCC(C)(C)CC2)S(=O)(=O)C1	REAL250004852193	0	41	0.0	-21.01	308.57	4.90	-16.11
CC1CN(C(=O)C2CCNC(=O)C2)S(=O)(=O)C1	REAL250004852194	0	33	0.0	-16.90	262.31	-0.37	-17.27
CCC(CC)N1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852195	0	41	0.0	-14.36	319.68	4.04	-10.32
CC1=NOC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852196	0	33	0.0	-14.57	284.03	0.48	-14.09
CC(C)OC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CN=C1	REAL250004852197	0	38	0.0	-14.58	309.30	2.30	-12.28
COC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852198	0	32	0.0	-16.29	284.11	3.11	-13.18
CC1=CC(F)=C(C(=O)N2CC(C)CS2(=O)=O)C=C1F	REAL250004852199	0	32	0.0	-14.78	277.78	3.97	-10.81
CCC(CC)N1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852200	0	41	0.0	-18.21	328.25	4.51	-13.70
CC(C)OC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004852201	0	38	0.0	-16.23	311.31	1.81	-14.42
CNC(=O)C1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852202	0	35	0.0	-16.71	292.73	1.32	-15.39
CC(C)C1=NC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1	REAL250004852203	0	37	0.0	-15.59	299.64	4.47	-11.12
CC1CN(C(=O)C2=CN=CC(F)=C2)S(=O)(=O)C1	REAL250004852204	0	28	0.0	-12.80	245.43	1.55	-11.25
CC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852205	0	31	0.0	-14.26	260.45	2.13	-12.13
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1Cl	REAL250004852206	0	32	0.0	-22.33	277.79	4.50	-17.83
CC1CCC(CC(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852207	0	38	0.0	-11.22	295.37	4.32	-6.90
CC1CCC(=CC(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852208	0	36	0.0	-12.72	286.73	4.32	-8.40
CC1CN(C(=O)CNC(=O)C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852209	0	36	0.0	-17.53	306.88	1.81	-15.72
CC1CN(C(=O)CCC2=NN=CN2)S(=O)(=O)C1	REAL250004852210	0	31	0.0	-20.37	267.95	2.24	-18.13
CC1CN(C(=O)CCC2=NNC=N2)S(=O)(=O)C1	REAL250004852210	1	31	0.0	-18.51	268.57	1.86	-16.65
CC1CN(C(=O)CC2CCSCC2)S(=O)(=O)C1	REAL250004852211	0	36	0.0	-11.67	290.74	4.03	-7.64
CCOC(CC(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004852212	0	41	0.0	-12.37	319.61	3.82	-8.55
CC1CN(C(=O)CN2C=C(C3CC3)N=N2)S(=O)(=O)C1	REAL250004852213	0	35	0.0	-20.40	298.54	2.21	-18.19
CC1=C(C)OC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852214	0	32	0.0	-16.84	269.83	3.92	-12.92
COC(=O)CC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852215	0	34	0.0	-14.54	281.58	2.35	-12.19
C=CCC(CC=C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852216	0	36	0.0	-11.53	293.24	4.09	-7.44
CC1CN(C(=O)C2=CC=C3SC=CC3=C2)S(=O)(=O)C1	REAL250004852217	0	32	0.0	-23.50	279.21	4.75	-18.75
CC1CN(C(=O)C2=CC=C(C3CC3)S2)S(=O)(=O)C1	REAL250004852218	0	33	0.0	-21.55	286.49	4.88	-16.67
CC1CN(C(=O)C2=CC(F)=CC(Cl)=C2)S(=O)(=O)C1	REAL250004852219	0	29	0.0	-12.38	263.85	3.66	-8.72
CCC1CCC(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852220	0	36	0.0	-13.68	284.27	3.28	-10.40
CC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1F	REAL250004852221	0	32	0.0	-16.32	270.63	3.93	-12.39
CCN1N=CC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004852222	0	36	0.0	-15.68	306.48	3.00	-12.68
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1CC(C)C	REAL250004852223	0	41	0.0	-21.73	325.35	4.10	-17.63
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004852224	0	31	0.0	-16.32	261.94	3.30	-13.02
CC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852225	0	32	0.0	-15.36	273.70	3.03	-12.33
CC1CN(C(=O)CSCC(F)(F)F)S(=O)(=O)C1	REAL250004852226	0	29	0.0	-14.29	274.43	2.87	-11.42
CCCC(C(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004852227	0	40	0.0	-11.07	300.22	4.19	-6.88
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1F	REAL250004852228	0	35	0.0	-13.60	286.94	4.46	-9.14
CC(C)N1C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852229	0	36	0.0	-16.16	285.41	4.08	-12.08
CC1=CC=C(Cl)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852230	0	32	0.0	-13.82	280.47	4.33	-9.49
COC1=NC=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852231	0	32	0.0	-17.09	270.73	0.40	-16.69
CCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852232	0	35	0.0	-13.22	293.00	0.94	-12.28
CC(C)[C@H]1CC[C@H](C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852233	0	44	0.0	-11.54	328.86	5.25	-6.29
CC1CN(C(=O)CN(C)C(=O)C2CC2)S(=O)(=O)C1	REAL250004852234	0	36	0.0	-18.85	299.62	2.65	-16.20
CC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1Cl	REAL250004852235	0	32	0.0	-14.85	277.59	4.28	-10.57
CC1CN(C(=O)CC2(C)CCCCC2)S(=O)(=O)C1	REAL250004852236	0	41	0.0	-10.67	298.85	4.57	-6.10
CC1CN(C(=O)C2=CC=C3C(=C2)N=CN3C)S(=O)(=O)C1	REAL250004852237	0	35	0.0	-32.52	290.66	4.72	-27.80
CC1CN(C(=O)C2SCCS2)S(=O)(=O)C1	REAL250004852238	0	28	0.0	-22.32	254.86	2.36	-19.96
CC(C(=O)N1CC(C)CS1(=O)=O)C1CCOCC1	REAL250004852239	0	39	0.0	-12.24	297.55	2.38	-9.86
C=CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852240	0	39	0.0	-12.11	320.35	5.90	-6.21
CC1CN(C(=O)C2CSCCS2)S(=O)(=O)C1	REAL250004852241	0	31	0.0	-13.50	274.78	3.07	-10.43
CSC(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852242	0	32	0.0	-12.85	271.58	2.88	-9.97
CCN(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852243	0	40	0.0	-13.65	318.46	5.12	-8.53
CC1=CN2C(C(=O)N3CC(C)CS3(=O)=O)=CN=C2C=C1	REAL250004852244	0	35	0.0	-21.06	286.62	4.07	-16.99
CCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852245	0	34	0.0	-19.49	286.87	1.90	-17.59
CC1=CC(F)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852246	0	32	0.0	-12.88	270.22	3.94	-8.94
CC(C)OC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1	REAL250004852247	0	38	0.0	-14.42	300.76	3.72	-10.70
CCC(SC)C(=O)N1CC(C)CS1(=O)=O	REAL250004852248	0	32	0.0	-12.08	268.95	2.66	-9.42
CC(C)C1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852249	0	34	0.0	-13.65	291.12	2.80	-10.85
CC1CN(C(=O)COC2(C)CCC2)S(=O)(=O)C1	REAL250004852250	0	36	0.0	-14.69	289.74	3.24	-11.45
CCCCN1N=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852251	0	41	0.0	-16.98	328.63	3.87	-13.11
CC1CN(C(=O)C2=CC=C(C(N)=O)O2)S(=O)(=O)C1	REAL250004852252	0	30	0.0	-15.11	265.77	-0.88	-15.99
CC1=C2NC(C(=O)N3CC(C)CS3(=O)=O)=CC2=CC=C1	REAL250004852253	0	36	0.0	-16.14	295.33	4.53	-11.61
CCC(=O)N1CCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852254	0	39	0.0	-18.17	307.90	2.51	-15.66
CC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852255	0	37	0.0	-14.51	295.36	3.18	-11.33
CC1=C(C2CC2C(=O)N2CC(C)CS2(=O)=O)SC=C1	REAL250004852256	0	36	0.0	-13.17	303.09	5.05	-8.12
CC1CN(C(=O)CC2CCC(C)(C)CC2)S(=O)(=O)C1	REAL250004852257	0	44	0.0	-11.31	326.38	5.20	-6.11
CC1=CC(Cl)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852258	0	32	0.0	-12.72	280.54	4.38	-8.34
CC(CCC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852259	0	41	0.0	-12.90	329.70	5.98	-6.92
CC1CN(C(=O)C2=CC=CC3=C2OC(=O)N3)S(=O)(=O)C1	REAL250004852260	0	32	0.0	-21.73	278.49	0.79	-20.94
CCOC(=O)NCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852261	0	39	0.0	-15.77	326.02	0.54	-15.23
CC1CN(C(=O)CC2CCCCC2(C)C)S(=O)(=O)C1	REAL250004852262	0	44	0.0	-10.92	317.64	4.99	-5.93
CC1CN(C(=O)CC2CSCCS2)S(=O)(=O)C1	REAL250004852263	0	34	0.0	-12.89	293.43	3.93	-8.96
CC1CN(C(=O)C2=C3CCCCN3N=C2)S(=O)(=O)C1	REAL250004852264	0	36	0.0	-18.48	284.09	2.54	-15.94
CC1=NC(C(=O)N2CC(C)CS2(=O)=O)=C(C)S1	REAL250004852265	0	31	0.0	-16.43	269.79	2.82	-13.61
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)SC=N1	REAL250004852266	0	31	0.0	-22.30	268.69	1.77	-20.53
CCCC1CC(C(=O)N2CC(C)CS2(=O)=O)CCO1	REAL250004852267	0	42	0.0	-24.38	329.13	3.34	-21.04
CC1CN(C(=O)CCCC2=CSC=C2)S(=O)(=O)C1	REAL250004852268	0	35	0.0	-12.66	303.90	4.59	-8.07
CC(=O)C1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852269	0	34	0.0	-23.05	283.45	3.60	-19.45
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852270	0	34	0.0	-30.32	285.45	3.59	-26.73
CCC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852271	0	37	0.0	-29.88	305.42	4.68	-25.20
CC(=O)CCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852272	0	42	0.0	-16.22	341.60	4.90	-11.32
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1	REAL250004852273	0	34	0.0	-16.82	291.72	3.66	-13.16
CC1=CC=NC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004852274	0	35	0.0	-16.20	295.00	3.27	-12.93
COC(=O)C1=CN=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852275	0	33	0.0	-13.99	290.34	1.47	-12.52
CC1CN(C(=O)C2=CC=NC(C3CC3)=C2)S(=O)(=O)C1	REAL250004852276	0	35	0.0	-14.62	284.88	3.41	-11.21
CC1CN(C(=O)C2CCCCS2)S(=O)(=O)C1	REAL250004852277	0	33	0.0	-12.86	271.50	3.39	-9.47
CCC(C)CCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852278	0	43	0.0	-11.37	332.81	5.36	-6.01
CC1CN(C(=O)CN(C)C2CCSC2)S(=O)(=O)C1	REAL250004852279	0	38	0.0	-12.64	303.86	1.83	-10.81
CC1=CC(C)=C(CC(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004852280	0	41	0.0	-13.89	328.03	5.72	-8.17
COCCCOCC(=O)N1CC(C)CS1(=O)=O	REAL250004852281	0	36	0.0	-15.80	300.73	1.33	-14.47
CCCCCC(CC)C(=O)N1CC(C)CS1(=O)=O	REAL250004852282	0	43	0.0	-21.73	328.98	5.30	-16.43
CC1=CC=C(CC(C)C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852283	0	41	0.0	-12.55	328.36	5.95	-6.60
CC1CN(C(=O)C2=CC=CC(Cl)=N2)S(=O)(=O)C1	REAL250004852284	0	28	0.0	-16.22	257.13	2.96	-13.26
CC1CN(C(=O)C2CCC(=O)C(C)C2)S(=O)(=O)C1	REAL250004852285	0	37	0.0	-13.38	291.69	3.39	-9.99
CC1CN(C(=O)C2=NN(C(F)F)C=C2)S(=O)(=O)C1	REAL250004852286	0	29	0.0	-15.96	262.95	1.83	-14.13
C=CCCOCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852287	0	42	0.0	-12.41	343.86	4.04	-8.37
CCC(C)N1N=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004852288	0	41	0.0	-18.99	329.38	4.31	-14.68
CC1CN(C(=O)C(F)CC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852289	0	35	0.0	-13.82	298.19	4.86	-8.96
COCCCC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852290	0	38	0.0	-12.68	303.78	2.18	-10.50
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CC2=CN=CN21	REAL250004852291	1	35	0.0	-16.33	293.00	5.05	-11.28
CC1CN(C(=O)CSC2=NN=NN2C)S(=O)(=O)C1	REAL250004852292	0	31	0.0	-17.61	284.25	0.70	-16.91
CC1CN(C(=O)CN2CCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852293	0	38	0.0	-13.82	305.58	3.24	-10.58
CC1CN(C(=O)CN(C)C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852294	0	37	0.0	-14.47	303.08	4.24	-10.23
CSC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004852295	0	32	0.0	-14.22	278.86	2.54	-11.68
CCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1CC	REAL250004852296	0	41	0.0	-15.19	317.63	5.64	-9.55
CC1=CC(CCC(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1	REAL250004852297	0	41	0.0	-13.09	336.77	6.16	-6.93
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(=O)N1	REAL250004852298	0	32	0.0	-21.36	278.33	0.71	-20.65
CCCC(CCC)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852299	0	43	0.0	-10.92	324.56	5.16	-5.76
CC1CN(C(=O)CCCC(F)(F)F)S(=O)(=O)C1	REAL250004852300	0	31	0.0	-13.12	272.15	3.03	-10.09
CCCC(=CC(=O)N1CC(C)CS1(=O)=O)CCC	REAL250004852301	0	41	0.0	-12.54	325.07	5.36	-7.18
CC1CN(C(=O)C2=CC3=NC=CN=C3C=C2)S(=O)(=O)C1	REAL250004852302	0	33	0.0	-19.38	279.57	1.71	-17.67
CC1CN(C(=O)C2CCC(=O)CC2C)S(=O)(=O)C1	REAL250004852303	0	37	0.0	-13.22	292.46	3.08	-10.14
CC1CN(C(=O)C2=CC=C3N=S=NC3=C2)S(=O)(=O)C1	REAL250004852304	0	30	0.0	-17.35	265.23	1.39	-15.96
CC1CN(C(=O)C=C2CCSCC2)S(=O)(=O)C1	REAL250004852305	0	34	0.0	-12.39	281.66	3.79	-8.60
CSC(C)CCC(=O)N1CC(C)CS1(=O)=O	REAL250004852306	0	35	0.0	-12.98	293.50	3.63	-9.35
COC1=C(C)C=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004852307	0	39	0.0	-15.21	314.26	4.00	-11.21
CC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004852308	0	33	0.0	-15.16	275.71	1.77	-13.39
CC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852309	0	31	0.0	-15.87	261.90	0.32	-15.55
CC1CN(C(=O)CN2N=CN(C)C2=O)S(=O)(=O)C1	REAL250004852310	0	32	0.0	-24.84	281.17	2.45	-22.39
CC1=CC=CC(C)=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852311	0	38	0.0	-13.51	305.11	5.11	-8.40
CC1CN(C(=O)CC2=CC=CC=C2CC#N)S(=O)(=O)C1	REAL250004852312	0	36	0.0	-16.74	309.11	4.90	-11.84
CCC1=NN(C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852313	0	35	0.0	-27.47	287.23	2.52	-24.95
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1C(C)C	REAL250004852314	0	38	0.0	-17.32	305.06	3.01	-14.31
CC1=CC(C=CC(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1	REAL250004852315	0	39	0.0	-14.72	325.06	5.84	-8.88
COCC(=O)N(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852316	0	36	0.0	-21.69	301.91	1.31	-20.38
CC1CN(C(=O)CCC2=CC=CN=C2)S(=O)(=O)C1	REAL250004852317	0	34	0.0	-14.16	287.30	3.10	-11.06
CC1CN(C(=O)C2=CC3=CC=CN=C3C=C2)S(=O)(=O)C1	REAL250004852318	0	34	0.0	-24.19	283.45	3.76	-20.43
COC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1F	REAL250004852319	0	33	0.0	-19.07	281.75	2.62	-16.45
CC1CN(C(=O)C2CCCC(C)(C)C2)S(=O)(=O)C1	REAL250004852320	0	41	0.0	-22.58	308.76	4.27	-18.31
CC1CN(C(=O)C2=CN3C(=O)NN=C3C=C2)S(=O)(=O)C1	REAL250004852321	0	32	0.0	-30.33	274.24	1.78	-28.55
CC1CN(C(=O)CCC2=CN=CC(F)=C2)S(=O)(=O)C1	REAL250004852322	0	34	0.0	-13.43	295.21	3.13	-10.30
CC1CN(C(=O)C2CCC3CCCCC3C2)S(=O)(=O)C1	REAL250004852323	0	45	0.0	-11.22	332.43	5.91	-5.31
CC1CN(C(=O)C2=CC=C(Cl)C(F)=C2)S(=O)(=O)C1	REAL250004852324	0	29	0.0	-14.52	263.24	3.64	-10.88
CC1CN(C(=O)C2=CC3=CN=CN3C=C2)S(=O)(=O)C1	REAL250004852325	0	32	0.0	-17.88	279.35	4.64	-13.24
COC(=O)N[C@@H](C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852326	0	33	0.0	-20.30	281.72	-0.66	-20.96
CC1CN(C(=O)CCCSC(C)(C)C)S(=O)(=O)C1	REAL250004852327	0	41	0.0	-12.72	333.59	5.08	-7.64
CC1CN(C(=O)C2=CN=CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852328	0	34	0.0	-19.57	285.66	3.67	-15.90
CC(C(=O)N1CC(C)CS1(=O)=O)=C1CCCC1	REAL250004852329	0	36	0.0	-12.78	288.80	4.13	-8.65
CC1CN(C(=O)CCC2=CC=NC=C2)S(=O)(=O)C1	REAL250004852330	0	34	0.0	-13.85	287.30	3.11	-10.74
CC1CN(C(=O)CCC2=CC=CC=N2)S(=O)(=O)C1	REAL250004852331	0	34	0.0	-15.17	286.62	3.11	-12.06
CC1=CC=C2OC(C(=O)N3CC(C)CS3(=O)=O)=CC2=N1	REAL250004852332	0	34	0.0	-19.12	291.67	3.70	-15.42
C=C(C)C(CC(=O)N1CC(C)CS1(=O)=O)OCC	REAL250004852333	0	39	0.0	-12.82	318.94	3.85	-8.97
CCC(CC)C(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852334	0	40	0.0	-11.05	294.91	4.05	-7.00
CC1=C(CCC(=O)N2CC(C)CS2(=O)=O)C=NN1C	REAL250004852335	0	38	0.0	-15.98	313.58	3.10	-12.88
COC1CCC(CC(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852336	0	42	0.0	-12.59	322.76	3.45	-9.14
CC1CN(C(=O)C2CCOC(C)C2)S(=O)(=O)C1	REAL250004852337	0	36	0.0	-22.70	276.66	2.11	-20.59
CC1=C(C=CC(=O)N2CC(C)CS2(=O)=O)C=NN1C	REAL250004852338	0	36	0.0	-18.94	303.92	2.80	-16.14
CC1CN(C(=O)C2=CN=C3C(=C2)N=CN3C)S(=O)(=O)C1	REAL250004852339	0	34	0.0	-22.56	283.95	3.60	-18.96
CCC1=CC=C(C=CC(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852340	0	36	0.0	-17.23	308.13	4.32	-12.91
CC1CN(C(=O)C2=CC=[N+]([O-])C=C2)S(=O)(=O)C1	REAL250004852341	0	29	0.0	-32.45	250.13	1.76	-30.69
CC1CN(C(=O)C2=CC=NC(N(C)C)=C2)S(=O)(=O)C1	REAL250004852342	0	36	0.0	-15.26	292.18	3.06	-12.20
CC1CN(C(=O)C2=CC=C3N=CNC3=N2)S(=O)(=O)C1	REAL250004852343	0	31	0.0	-19.41	266.03	3.34	-16.07
CC1CN(C(=O)C2=CC=C3N=CN=C3N2)S(=O)(=O)C1	REAL250004852343	1	31	0.0	-18.99	272.53	2.04	-16.95
CC1CN(C(=O)C2=CC3=NNN=C3N=C2)S(=O)(=O)C1	REAL250004852344	0	30	0.0	-17.19	255.59	-0.36	-17.55
CC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852345	0	35	0.0	-13.85	294.53	4.77	-9.08
COC(=O)C1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852346	0	34	0.0	-16.76	293.15	2.16	-14.60
CC1CN(C(=O)CCC(=O)C2=CC=CN=C2)S(=O)(=O)C1	REAL250004852347	0	36	0.0	-16.66	309.19	2.90	-13.76
CC1CN(C(=O)C2=CC=C(N(C)C)C=N2)S(=O)(=O)C1	REAL250004852348	0	36	0.0	-17.12	291.59	3.05	-14.07
CC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)N=C1C	REAL250004852349	0	36	0.0	-15.66	289.55	2.53	-13.13
CC1CN(C(=O)C2CC23CCOC3)S(=O)(=O)C1	REAL250004852350	0	34	0.0	-13.50	278.88	1.61	-11.89
CC1CN(C(=O)C2=C3SC=CC3=CC=C2)S(=O)(=O)C1	REAL250004852351	0	32	0.0	-28.21	276.91	4.71	-23.50
CC1CN(C(=O)CC2=CC=CC([N+](=O)[O-])=C2)S(=O)(=O)C1	REAL250004852352	0	34	0.0	-17.03	300.79	4.70	-12.33
CCC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852353	0	38	0.0	-13.46	315.43	5.47	-7.99
CC1=C(C(=O)N2CC(C)CS2(=O)=O)OC(C2CC2)=N1	REAL250004852354	0	35	0.0	-16.09	293.17	2.03	-14.06
CC1CN(C(=O)CC2=CC=C3COCC3=C2)S(=O)(=O)C1	REAL250004852355	0	37	0.0	-14.68	308.54	3.33	-11.35
CC(CCC(C)(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852356	0	43	0.0	-11.42	325.32	4.79	-6.63
CC1CN(C(=O)C2=CC=C3N=NN(C)C3=C2)S(=O)(=O)C1	REAL250004852357	0	34	0.0	-16.51	286.50	1.84	-14.67
CC1CN(C(=O)CC2CCOC(C)(C)C2)S(=O)(=O)C1	REAL250004852358	0	42	0.0	-12.25	318.25	3.07	-9.18
CC1CN(C(=O)CNC(=O)C2=CC=CO2)S(=O)(=O)C1	REAL250004852359	0	33	0.0	-17.14	289.60	-0.15	-17.29
CC1CN(C(=O)CN2CCOCC2)S(=O)(=O)C1	REAL250004852360	0	35	0.0	-13.46	279.08	-1.01	-14.47
CCC(C(=O)N1CC(C)CS1(=O)=O)N(CC)CC	REAL250004852361	1	42	0.0	-10.73	310.14	2.46	-8.27
CC1CN(C(=O)C2=COC(C(N)=O)=C2)S(=O)(=O)C1	REAL250004852362	0	30	0.0	-20.73	261.41	-1.96	-22.69
CC1CN(C(=O)C2CC3(CC(C#N)C3)C2)S(=O)(=O)C1	REAL250004852363	0	37	0.0	-18.34	305.20	4.51	-13.83
CCC1CC(CC(=O)N2CC(C)CS2(=O)=O)CCO1	REAL250004852364	0	42	0.0	-11.82	323.91	3.55	-8.27
CC1CN(C(=O)C2=CC=C3C=CNC3=N2)S(=O)(=O)C1	REAL250004852365	0	32	0.0	-18.58	271.43	3.63	-14.95
CC1CN(C(=O)C2=CC(=O)NC(Cl)=C2)S(=O)(=O)C1	REAL250004852366	0	29	0.0	-16.27	273.97	0.52	-15.75
CC1=NSC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852367	0	28	0.0	-12.20	247.78	1.50	-10.70
COC(=O)C1=NOC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852368	0	31	0.0	-15.23	278.76	2.05	-13.18
CCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004852369	0	35	0.0	-19.12	291.00	2.86	-16.26
CC1CN(C(=O)C2=CC3=NC=CN=C3N=C2)S(=O)(=O)C1	REAL250004852370	0	32	0.0	-27.48	273.91	0.55	-26.93
CC1CN(C(=O)C2COCCN2C)S(=O)(=O)C1	REAL250004852371	0	35	0.0	-14.16	275.21	-1.29	-15.45
CC1CN(C(=O)C2=CC=CN3C(=O)NN=C23)S(=O)(=O)C1	REAL250004852372	0	32	0.0	-20.33	284.47	1.52	-18.81
C#CCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852373	0	36	0.0	-13.20	302.80	4.72	-8.48
CC1CN(C(=O)C2CC(C)CC(C)C2)S(=O)(=O)C1	REAL250004852374	0	41	0.0	-21.27	316.26	5.22	-16.05
CC1CN(C(=O)C2CCC(C)(C)C2)S(=O)(=O)C1	REAL250004852375	0	38	0.0	-21.65	296.53	4.26	-17.39
CCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852376	0	35	0.0	-15.12	287.99	2.52	-12.60
C[C@H](C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852377	0	35	0.0	-12.44	284.08	4.59	-7.85
C[C@@H](C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852378	0	35	0.0	-23.30	287.64	4.72	-18.58
CCC1CC(C(=O)N2CC(C)CS2(=O)=O)CCO1	REAL250004852379	0	39	0.0	-22.63	297.42	2.93	-19.70
CC(C)CN1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852380	0	38	0.0	-14.61	307.59	3.27	-11.34
CC(C)OCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852381	0	38	0.0	-13.22	309.85	2.60	-10.62
CC1=NN(C(C)(C)C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852382	0	41	0.0	-15.23	326.42	3.59	-11.64
CC(C)OC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004852383	0	37	0.0	-13.11	308.62	1.19	-11.92
CC1CN(C(=O)C2=NN3CCCOC3=C2)S(=O)(=O)C1	REAL250004852384	0	34	0.0	-18.76	281.65	0.78	-17.98
CC1CN(C(=O)C2CC3=CC=CC=C3C2)S(=O)(=O)C1	REAL250004852385	0	36	0.0	-21.84	294.72	5.54	-16.30
COC1(CC(=O)N2CC(C)CS2(=O)=O)CCC1	REAL250004852386	0	36	0.0	-13.31	285.88	3.07	-10.24
CC1CN(C(=O)C2CCCOC2C)S(=O)(=O)C1	REAL250004852387	0	36	0.0	-25.48	278.78	2.99	-22.49
CC(=O)C(C)(C)CCC(=O)N1CC(C)CS1(=O)=O	REAL250004852388	0	39	0.0	-17.25	307.00	3.31	-13.94
CC1=CSC(C(=O)N2CC(C)CS2(=O)=O)=C1Cl	REAL250004852389	0	29	0.0	-13.65	265.28	3.73	-9.92
CC1CN(C(=O)C2=CC=C(C3CCC3)C=C2)S(=O)(=O)C1	REAL250004852390	0	39	0.0	-23.39	308.44	5.69	-17.70
CC1CN(C(=O)CCC2=CC=CC=N2)S(=O)(=O)C1	REAL250004852391	0	34	0.0	-15.17	286.62	3.11	-12.06
CC1CN(C(=O)C2=CC(Cl)=CS2)S(=O)(=O)C1	REAL250004852392	0	26	0.0	-11.94	248.57	3.11	-8.83
CC1CN(C(=O)CCC2=CC=NC=N2)S(=O)(=O)C1	REAL250004852393	0	33	0.0	-15.38	281.59	2.91	-12.47
CC1=CN2C=CN=C(C(=O)N3CC(C)CS3(=O)=O)C2=N1	REAL250004852394	0	34	0.0	-23.90	288.26	4.01	-19.89
CC1CN(C(=O)C2=CSC(Cl)=C2)S(=O)(=O)C1	REAL250004852395	0	26	0.0	-12.43	248.38	2.81	-9.62
CC1CN(C(=O)CCCCC2=NNN=C2)S(=O)(=O)C1	REAL250004852396	0	37	0.0	-15.59	310.72	1.46	-14.13
CC1CN(C(=O)CCCCC2=CNN=N2)S(=O)(=O)C1	REAL250004852396	1	37	0.0	-19.42	310.81	1.54	-17.88
COC1CCC(C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852397	0	39	0.0	-25.90	295.81	2.46	-23.44
CCN1C=C(CC(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852398	0	35	0.0	-16.61	296.92	2.69	-13.92
CC(C)N1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852399	0	35	0.0	-17.54	285.01	2.28	-15.26
CC1CN(C(=O)C2CCCC(C(N)=O)C2)S(=O)(=O)C1	REAL250004852400	0	39	0.0	-33.31	310.19	0.41	-32.90
CCC1=CC=CC=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852401	0	38	0.0	-13.15	306.69	5.20	-7.95
CC1CN(C(=O)C2=NOC3=C2CCCCC3)S(=O)(=O)C1	REAL250004852402	0	38	0.0	-17.80	297.55	4.31	-13.49
CC(=O)[C@@H]1C[C@H](C(=O)N2CC(C)CS2(=O)=O)C1(C)C	REAL250004852403	0	40	0.0	-14.94	307.39	4.02	-10.92
CC1CN(C(=O)C=CC2=CC=CN2)S(=O)(=O)C1	REAL250004852404	0	31	0.0	-15.29	267.21	2.42	-12.87
CC1CN(C(=O)C2=CC3=CC=CC(F)=C3O2)S(=O)(=O)C1	REAL250004852405	0	32	0.0	-21.14	281.63	4.97	-16.17
CC(=O)N1CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852406	0	33	0.0	-16.64	275.59	0.98	-15.66
COCCN1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852407	0	36	0.0	-14.30	295.22	0.87	-13.43
CC[C@H]1CC[C@H](C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852408	0	41	0.0	-22.46	313.89	4.63	-17.83
CC(C)C1(C)CC1C(=O)N1CC(C)CS1(=O)=O	REAL250004852409	0	38	0.0	-11.68	293.40	4.27	-7.41
COCCN1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852410	0	36	0.0	-18.67	304.62	1.55	-17.12
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004852411	0	33	0.0	-19.02	273.21	-0.02	-19.04
CCN1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852412	0	32	0.0	-14.97	261.67	1.84	-13.13
CC1CN(C(=O)C2=CC([N+](=O)[O-])=NN2C)S(=O)(=O)C1	REAL250004852413	0	31	0.0	-16.83	270.36	2.67	-14.16
CC1CN(C(=O)C2=CCCCCC2)S(=O)(=O)C1	REAL250004852414	0	36	0.0	-12.80	282.74	3.98	-8.82
CC1CN(C(=O)CCN2C=CN=N2)S(=O)(=O)C1	REAL250004852415	0	31	0.0	-18.48	267.22	0.83	-17.65
CCCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004852416	0	41	0.0	-27.26	330.03	4.18	-23.08
CC1CN(C(=O)C2=C3C=CC=CC3=NN2C)S(=O)(=O)C1	REAL250004852417	0	35	0.0	-18.63	299.60	3.11	-15.52
CC1CN(C(=O)C2CCN(C)C2=O)S(=O)(=O)C1	REAL250004852418	0	33	0.0	-19.92	275.10	0.83	-19.09
CC1CN(C(=O)C2CCCC2(C)C)S(=O)(=O)C1	REAL250004852419	0	38	0.0	-11.00	283.87	3.95	-7.05
CC(=O)CC(C)(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852420	0	39	0.0	-15.42	299.63	3.57	-11.85
CC1CN(C(=O)C2=C3C=NC=CN3N=C2)S(=O)(=O)C1	REAL250004852421	0	31	0.0	-18.52	262.38	1.07	-17.45
CC1=C(C(=O)N2CC(C)CS2(=O)=O)OC(CC2CC2)=N1	REAL250004852422	0	38	0.0	-15.42	315.04	2.62	-12.80
CCOC1CC(CC(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852423	0	39	0.0	-13.84	315.59	3.06	-10.78
CC1CN(C(=O)C2=NNC3=C2CCCCC3)S(=O)(=O)C1	REAL250004852424	0	39	0.0	-17.01	300.01	3.22	-13.79
COC1=NC=C(C=CC(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852425	0	35	0.0	-16.70	304.15	-0.76	-17.46
COCC1=CC=CC(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852426	0	39	0.0	-14.84	327.64	3.75	-11.09
CC1CN(C(=O)CCC2=CC=NN2C)S(=O)(=O)C1	REAL250004852427	0	35	0.0	-15.22	292.72	2.42	-12.80
CCC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CO1	REAL250004852428	0	31	0.0	-15.94	265.22	0.90	-15.04
CCOC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CO1	REAL250004852429	0	32	0.0	-17.50	276.47	-0.14	-17.64
C[C@H](OCC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852430	0	39	0.0	-15.40	320.86	5.18	-10.22
CC1CN(C(=O)C2=CC(=O)NC(C3CC3)=C2)S(=O)(=O)C1	REAL250004852431	0	36	0.0	-19.74	306.87	2.36	-17.38
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(Cl)=N1	REAL250004852432	0	31	0.0	-15.10	273.87	2.42	-12.68
CC1CN(C(=O)CC2C=CCCC2)S(=O)(=O)C1	REAL250004852433	0	36	0.0	-11.86	283.12	4.25	-7.61
CCCCCCN(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852434	0	45	0.0	-11.93	348.49	3.27	-8.66
CC1CN(C(=O)CC2CCCC2C)S(=O)(=O)C1	REAL250004852435	0	38	0.0	-11.43	290.12	4.09	-7.34
CC1CN(C(=O)CCC(=O)C2=CC=CC=N2)S(=O)(=O)C1	REAL250004852436	0	36	0.0	-16.73	309.13	3.07	-13.66
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852437	0	35	0.0	-24.22	288.45	4.37	-19.85
CCOC1=CN=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852438	0	34	0.0	-13.45	289.10	0.12	-13.33
CC1CN(C(=O)C2=CC=C(C#N)C(Cl)=C2)S(=O)(=O)C1	REAL250004852439	0	30	0.0	-26.55	278.55	4.19	-22.36
CCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CN(C)C1=O	REAL250004852440	0	38	0.0	-25.35	309.63	3.32	-22.03
CC1CN(C(=O)CC2CC2(Cl)Cl)S(=O)(=O)C1	REAL250004852441	0	29	0.0	-12.95	274.93	3.61	-9.34
CC1=CC(C)=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852442	0	34	0.0	-16.52	283.60	3.89	-12.63
CC1CN(C(=O)C2=CC3=C(C=N2)CCCC3)S(=O)(=O)C1	REAL250004852443	0	38	0.0	-15.52	303.03	5.04	-10.48
CC1=C(C#N)C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852444	0	33	0.0	-14.41	282.57	4.13	-10.28
CC1CN(C(=O)C2CCCC(F)(F)C2)S(=O)(=O)C1	REAL250004852445	0	35	0.0	-13.09	281.97	3.66	-9.43
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C#N	REAL250004852446	0	33	0.0	-17.05	280.67	3.97	-13.08
CC1CN(C(=O)C2=C3N=NN(C)C3=NC=C2)S(=O)(=O)C1	REAL250004852447	0	33	0.0	-20.78	283.61	1.00	-19.78
CC1CN(C(=O)C2OC(C)CC2C)S(=O)(=O)C1	REAL250004852448	0	36	0.0	-14.30	277.35	3.14	-11.16
CC1CN(C(=O)COC2=CSC=C2)S(=O)(=O)C1	REAL250004852449	0	30	0.0	-15.07	272.29	2.94	-12.13
CC1CN(C(=O)C2CC2C2=CC=CC(F)=C2)S(=O)(=O)C1	REAL250004852450	0	36	0.0	-14.42	298.49	5.36	-9.06
CC1CN(C(=O)[C@H]2C[C@@H]2C(F)F)S(=O)(=O)C1	REAL250004852452	0	29	0.0	-14.87	257.10	2.74	-12.13
CC1CN(C(=O)CC2=CC=C(Cl)S2)S(=O)(=O)C1	REAL250004852453	0	29	0.0	-12.60	279.83	3.76	-8.84
CC1=C(Cl)C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852454	0	32	0.0	-12.78	275.81	4.29	-8.49
CC1CN(C(=O)C2CCCOCC2)S(=O)(=O)C1	REAL250004852455	0	36	0.0	-11.96	274.93	2.11	-9.85
CC1=C(C)SC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852456	0	31	0.0	-17.59	267.37	1.94	-15.65
CC1CN(C(=O)C2CCCC3=NN(C)C=C32)S(=O)(=O)C1	REAL250004852457	0	39	0.0	-16.10	311.02	3.38	-12.72
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=C(C#N)O1	REAL250004852458	0	30	0.0	-13.62	261.85	2.55	-11.07
CC1CN(C(=O)CC2CCC(F)(F)C2)S(=O)(=O)C1	REAL250004852459	0	35	0.0	-13.41	288.89	3.87	-9.54
CC1CN(C(=O)CCCC2CCOCC2)S(=O)(=O)C1	REAL250004852460	0	42	0.0	-12.85	327.38	3.40	-9.45
CC1CN(C(=O)C2=CC=CC(C3CCC3)=C2)S(=O)(=O)C1	REAL250004852461	0	39	0.0	-15.58	306.39	5.66	-9.92
COC(C(=O)N1CC(C)CS1(=O)=O)C1=CN(C)N=C1	REAL250004852462	0	36	0.0	-15.70	293.75	1.91	-13.79
CC(=O)C1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1C	REAL250004852463	0	37	0.0	-14.86	293.62	4.42	-10.44
CC1CN(C(=O)C2=CC=NN2CC(F)F)S(=O)(=O)C1	REAL250004852464	0	32	0.0	-13.88	273.95	2.07	-11.81
CC1CN(C(=O)C2CCC(F)(F)C2)S(=O)(=O)C1	REAL250004852465	0	32	0.0	-11.45	261.23	3.11	-8.34
CC1=NC(CC(=O)N2CC(C)CS2(=O)=O)=C(C)S1	REAL250004852466	0	34	0.0	-16.30	296.51	2.44	-13.86
CC1=CSC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852467	0	34	0.0	-14.50	300.55	2.55	-11.95
CC1CN(C(=O)C2=CC3=CC=NC=C3N=C2)S(=O)(=O)C1	REAL250004852468	0	33	0.0	-15.27	276.18	1.73	-13.54
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CO1	REAL250004852469	0	32	0.0	-14.42	265.09	2.90	-11.52
CC1C(C(=O)N2CC(C)CS2(=O)=O)C1C1=CC=CC=C1	REAL250004852470	0	39	0.0	-13.33	320.08	5.93	-7.40
CC1CN(C(=O)CC(C)(C)C(F)(F)F)S(=O)(=O)C1	REAL250004852471	0	34	0.0	-10.54	279.16	3.21	-7.33
CC1CN(C(=O)C2=NN(CC(F)F)C=C2)S(=O)(=O)C1	REAL250004852472	0	32	0.0	-18.60	283.91	2.78	-15.82
CC1CN(C(=O)C2=COC(C3CCC3)=N2)S(=O)(=O)C1	REAL250004852473	0	35	0.0	-15.96	289.90	2.20	-13.76
CC1CN(C(=O)CC2CCCOC2)S(=O)(=O)C1	REAL250004852474	0	36	0.0	-12.86	281.87	1.98	-10.88
CC1CN(C(=O)CCC2=CN=CC=N2)S(=O)(=O)C1	REAL250004852475	0	33	0.0	-15.65	282.94	1.20	-14.45
CC1CN(C(=O)C2CCC3=C(C2)N(C)N=C3)S(=O)(=O)C1	REAL250004852476	0	39	0.0	-15.13	310.90	3.30	-11.83
CC1CN(C(=O)[C@H]2C[C@@H]2C2=CC=CC(F)=C2)S(=O)(=O)C1	REAL250004852477	0	36	0.0	-13.59	306.01	5.41	-8.18
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CN1C	REAL250004852478	0	33	0.0	-17.90	264.64	3.31	-14.59
CC1=NC2=CC(C(=O)N3CC(C)CS3(=O)=O)=CC=C2O1	REAL250004852479	0	34	0.0	-29.43	286.23	0.75	-28.68
CC1=NC2=C(C(=O)N3CC(C)CS3(=O)=O)C=CC=C2O1	REAL250004852480	0	34	0.0	-35.22	285.64	1.25	-33.97
CC1CN(C(=O)C2CCOCC2C)S(=O)(=O)C1	REAL250004852481	0	36	0.0	-24.03	284.27	1.85	-22.18
CC1CN(C(=O)C2CC3CCCC(C3)C2)S(=O)(=O)C1	REAL250004852482	0	42	0.0	-11.75	306.41	4.94	-6.81
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NS1	REAL250004852483	0	28	0.0	-15.77	252.03	2.29	-13.48
CCC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852484	0	34	0.0	-13.91	281.94	2.89	-11.02
CC1CN(C(=O)C2=CC=C(Cl)N=C2)S(=O)(=O)C1	REAL250004852485	0	28	0.0	-15.87	252.54	1.64	-14.23
CC1CN(C(=O)C2=CC=CC(N(C)C)=C2)S(=O)(=O)C1	REAL250004852486	0	37	0.0	-16.44	289.29	3.71	-12.73
CC1CN(C(=O)C2=COC(C3CC3)=N2)S(=O)(=O)C1	REAL250004852487	0	32	0.0	-17.22	276.27	1.59	-15.63
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852488	0	31	0.0	-14.06	272.28	2.95	-11.11
CC1CN(C(=O)C2CC(=O)C3=CC=CC=C32)S(=O)(=O)C1	REAL250004852489	0	35	0.0	-15.15	289.94	4.29	-10.86
CC1=CC(=O)N(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852490	0	35	0.0	-23.16	298.19	3.27	-19.89
CC1CN(C(=O)C2CCC(=O)C3=CC=CN32)S(=O)(=O)C1	REAL250004852491	0	36	0.0	-15.95	298.06	3.39	-12.56
CC1CN(C(=O)CCOCC(F)F)S(=O)(=O)C1	REAL250004852492	0	32	0.0	-16.17	279.56	1.45	-14.72
CC1CN(C(=O)C(F)CC2CCCCC2)S(=O)(=O)C1	REAL250004852493	0	41	0.0	-12.11	316.82	5.00	-7.11
CC1CN(C(=O)CC2CCC(=O)C2C)S(=O)(=O)C1	REAL250004852494	0	37	0.0	-13.42	294.41	3.23	-10.19
COC1CCCC(CC(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852495	0	42	0.0	-11.82	323.34	3.34	-8.48
CC1CN(C(=O)C2CC3=CC=C(F)C=C32)S(=O)(=O)C1	REAL250004852496	0	33	0.0	-13.82	282.60	4.62	-9.20
CC1CN(C(=O)CC2OCCCO2)S(=O)(=O)C1	REAL250004852497	0	34	0.0	-14.65	276.38	1.50	-13.15
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004852498	0	31	0.0	-14.12	258.71	2.08	-12.04
CC1CN(C(=O)C2=CN(C(C)(C)C)N=N2)S(=O)(=O)C1	REAL250004852499	0	37	0.0	-19.14	303.97	2.22	-16.92
CC1CN(C(=O)COC2CCC(C)CC2)S(=O)(=O)C1	REAL250004852500	0	42	0.0	-14.11	326.27	4.81	-9.30
CC1CN(C(=O)C2=C(C#N)N(C)N=C2)S(=O)(=O)C1	REAL250004852501	0	30	0.0	-14.90	265.62	1.13	-13.77
CC1CN(C(=O)C=CC2=CN(C)C=C2)S(=O)(=O)C1	REAL250004852502	0	34	0.0	-18.00	289.15	4.31	-13.69
CC1CN(C(=O)CCC(=O)C2=CN(C)N=C2)S(=O)(=O)C1	REAL250004852503	0	37	0.0	-18.48	319.19	2.53	-15.95
CCC(C)C(OC)C(=O)N1CC(C)CS1(=O)=O	REAL250004852504	0	38	0.0	-13.25	291.13	3.08	-10.17
CC1CN(C(=O)CC2=CC=C(C(N)=O)C=C2)S(=O)(=O)C1	REAL250004852505	0	36	0.0	-19.02	307.09	0.82	-18.20
CC1CN(C(=O)CCC(=O)OC(C)(C)C)S(=O)(=O)C1	REAL250004852506	0	40	0.0	-14.04	321.40	3.91	-10.13
COC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852507	0	31	0.0	-12.83	260.11	-0.09	-12.92
CC1CN(C(=O)C2=C(Cl)OC=C2)S(=O)(=O)C1	REAL250004852508	0	26	0.0	-24.49	240.57	2.07	-22.42
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(Cl)=C1	REAL250004852509	0	32	0.0	-14.39	281.29	4.37	-10.02
COC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004852510	0	35	0.0	-16.87	295.58	1.68	-15.19
CC1CN(C(=O)C2=CC=C3OC(=O)NC3=C2)S(=O)(=O)C1	REAL250004852512	0	32	0.0	-27.43	274.13	0.89	-26.54
CC1CN(C(=O)C2=C(CC(N)=O)OC=C2)S(=O)(=O)C1	REAL250004852513	0	33	0.0	-22.64	282.42	-1.05	-23.69
CC1CN(C(=O)C2=C3CCCC3=CO2)S(=O)(=O)C1	REAL250004852514	0	33	0.0	-17.21	273.70	4.42	-12.79
CC1CN(C(=O)C2=C3CCOCC3=CO2)S(=O)(=O)C1	REAL250004852515	0	34	0.0	-16.68	279.08	2.34	-14.34
CCC1OCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004852516	0	36	0.0	-12.50	280.81	1.80	-10.70
CC1=CN=C(COCC(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852517	0	35	0.0	-20.02	304.44	0.00	-20.02
COCC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852518	0	32	0.0	-15.14	282.42	0.48	-14.66
CC1CN(C(=O)C2CCC(=O)N2C)S(=O)(=O)C1	REAL250004852519	0	33	0.0	-16.49	272.15	1.47	-15.02
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N=C(C(C)C)O1	REAL250004852520	0	37	0.0	-15.89	304.03	2.33	-13.56
CC1CN(C(=O)CCCCC(C)(C)C)S(=O)(=O)C1	REAL250004852521	0	43	0.0	-11.30	330.75	5.11	-6.19
CC1CN(C(=O)CCCOC(C)(C)C)S(=O)(=O)C1	REAL250004852522	0	41	0.0	-12.94	322.35	3.04	-9.90
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004852523	0	29	0.0	-13.89	254.39	3.04	-10.85
CC1CN(C(=O)C2CCCC3CCCCC32)S(=O)(=O)C1	REAL250004852524	0	45	0.0	-10.41	320.66	5.71	-4.70
CC1=COC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852525	0	32	0.0	-15.57	265.24	3.56	-12.01
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852526	0	36	0.0	-13.76	300.05	5.36	-8.40
CC1CN(C(=O)C2=C(Cl)C=CS2)S(=O)(=O)C1	REAL250004852527	0	26	0.0	-24.09	248.57	3.03	-21.06
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=C(C(C)C)O1	REAL250004852528	0	38	0.0	-14.99	305.24	4.28	-10.71
CC1CN(C(=O)CC2=COC3=CC=CC=C23)S(=O)(=O)C1	REAL250004852529	0	35	0.0	-16.70	300.47	4.39	-12.31
CC1CN(C(=O)COCC2=CC=NN2C)S(=O)(=O)C1	REAL250004852530	0	36	0.0	-18.81	307.86	2.16	-16.65
CC1=NC(Cl)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852531	0	31	0.0	-12.77	275.24	2.43	-10.34
CCCC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CO1	REAL250004852532	0	34	0.0	-15.65	286.73	1.66	-13.99
CC1CN(C(=O)C2=COC(CC3CC3)=N2)S(=O)(=O)C1	REAL250004852533	0	35	0.0	-15.56	296.84	2.44	-13.12
CC1CN(C(=O)C2=CN3C=NC=C3C=C2)S(=O)(=O)C1	REAL250004852534	1	32	0.0	-16.22	278.71	4.62	-11.60
CC1CN(C(=O)C2=CC=NC3=CC=NC=C32)S(=O)(=O)C1	REAL250004852535	0	33	0.0	-16.19	279.93	1.79	-14.40
COCC1=C(C(=O)N2CC(C)CS2(=O)=O)SC=N1	REAL250004852536	0	32	0.0	-15.55	277.48	0.39	-15.16
CC1CN(C(=O)C2=CC=C3C=CCCC3=C2)S(=O)(=O)C1	REAL250004852537	0	37	0.0	-14.82	299.44	5.63	-9.19
COCC1=NN(C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852538	0	36	0.0	-17.80	296.68	0.53	-17.27
CC1CN(C(=O)C2=NN(C)C(Cl)=C2)S(=O)(=O)C1	REAL250004852539	0	29	0.0	-15.81	265.63	1.99	-13.82
CC1CN(C(=O)C2=CC3=CC=NC=C3S2)S(=O)(=O)C1	REAL250004852540	0	31	0.0	-21.66	276.83	2.94	-18.72
CC1CN(C(=O)C=CC2(C)CCOCC2)S(=O)(=O)C1	REAL250004852541	0	40	0.0	-13.71	310.03	2.69	-11.02
CC1CN(C(=O)C2=CN=C3CCCCN23)S(=O)(=O)C1	REAL250004852542	0	36	0.0	-18.99	282.58	3.17	-15.82
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NC=C1C(N)=O	REAL250004852543	0	35	0.0	-16.85	291.45	0.12	-16.73
CC1CN(C(=O)C2=CC=CC3=C2OC(C)C3)S(=O)(=O)C1	REAL250004852544	0	37	0.0	-19.01	303.50	3.88	-15.13
CC1CN(C(=O)C2=CN(CC3CC3)N=N2)S(=O)(=O)C1	REAL250004852545	0	35	0.0	-20.75	297.79	2.62	-18.13
CC1CN(C(=O)C2=CC3=CC=CN=C3S2)S(=O)(=O)C1	REAL250004852546	0	31	0.0	-19.11	273.32	3.14	-15.97
CC1CN(C(=O)C2=CC3=CC=NC=C3C=C2)S(=O)(=O)C1	REAL250004852547	0	34	0.0	-17.07	281.82	3.56	-13.51
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C2=C1CCC2	REAL250004852548	0	39	0.0	-24.26	304.76	5.54	-18.72
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CS1	REAL250004852549	0	29	0.0	-13.93	255.31	2.95	-10.98
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C(C)C	REAL250004852550	0	38	0.0	-18.23	309.57	3.77	-14.46
CC1CN(C(=O)CCC2=NN(C)N=C2)S(=O)(=O)C1	REAL250004852551	0	34	0.0	-16.26	289.28	1.05	-15.21
CCC(CC(F)(F)F)C(=O)N1CC(C)CS1(=O)=O	REAL250004852552	0	34	0.0	-11.21	282.67	3.25	-7.96
CC1CN(C(=O)CC2CCC3CC32)S(=O)(=O)C1	REAL250004852553	0	36	0.0	-11.27	284.42	4.47	-6.80
CC1=CC=C(F)C(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852554	0	35	0.0	-15.38	299.40	4.74	-10.64
CC1=CN=CC(CCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852555	0	37	0.0	-14.32	310.24	3.70	-10.62
CC1CN(C(=O)CCC2=CN=CN=C2)S(=O)(=O)C1	REAL250004852556	0	33	0.0	-14.24	282.06	2.89	-11.35
CC1=C(C(=O)N2CC(C)CS2(=O)=O)OC(C(C)C)=N1	REAL250004852557	0	37	0.0	-15.40	304.20	1.69	-13.71
CC(C)CC(CC(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852558	0	46	0.0	-10.17	332.72	5.48	-4.69
CC1CN(C(=O)CCCC(=O)C2CC2)S(=O)(=O)C1	REAL250004852559	0	37	0.0	-17.49	309.85	4.11	-13.38
CC1CN(C(=O)C2CC23CCSCC3)S(=O)(=O)C1	REAL250004852560	0	37	0.0	-12.00	299.24	4.53	-7.47
CC1=NC2=CC=NN2C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852561	0	34	0.0	-17.79	293.48	2.59	-15.20
CC1CN(C(=O)CSC(F)F)S(=O)(=O)C1	REAL250004852562	0	26	0.0	-13.83	247.20	1.95	-11.88
CC(=O)C1=CN(CC(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852563	0	33	0.0	-18.25	291.04	0.57	-17.68
CC(C)C[C@@H]1C[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852564	0	38	0.0	-12.09	303.91	4.52	-7.57
CC1CN(C(=O)CCC2CCC(=O)N2)S(=O)(=O)C1	REAL250004852565	0	36	0.0	-18.23	296.27	0.52	-17.71
CC1CN(C(=O)C2CCC(C)C(C)C2)S(=O)(=O)C1	REAL250004852566	0	41	0.0	-21.94	301.39	4.55	-17.39
C=C[C@@H]1OCC[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852567	0	34	0.0	-12.76	280.80	1.67	-11.09
COC1COCCC1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852568	0	40	0.0	-12.86	315.12	0.99	-11.87
CCCC1CCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004852569	0	41	0.0	-11.00	308.71	5.08	-5.92
CC1CN(C(=O)C2=C(Cl)N(C)N=C2)S(=O)(=O)C1	REAL250004852570	0	29	0.0	-14.86	261.23	1.33	-13.53
CC1CN(C(=O)CCC(C)(C)[N+](=O)[O-])S(=O)(=O)C1	REAL250004852571	0	36	0.0	-14.69	294.06	3.12	-11.57
CC1CN(C(=O)CCCC(=O)C(C)(C)C)S(=O)(=O)C1	REAL250004852572	0	42	0.0	-17.02	334.59	4.39	-12.63
CC1CN(C(=O)C2=CSC(C#N)=C2)S(=O)(=O)C1	REAL250004852573	0	27	0.0	-12.76	253.51	2.80	-9.96
CC1CN(C(=O)C2=CC=CC3=C2CCCC3)S(=O)(=O)C1	REAL250004852574	0	39	0.0	-15.08	306.11	5.63	-9.45
COC(CC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852575	0	39	0.0	-13.33	317.46	5.04	-8.29
CC1CN(C(=O)C2=COC3=C2C(=O)CCC3)S(=O)(=O)C1	REAL250004852576	0	35	0.0	-23.25	288.50	4.28	-18.97
CCC1CCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004852577	0	38	0.0	-11.06	286.37	4.44	-6.62
CC1CN(C(=O)C=CC2CCOC2)S(=O)(=O)C1	REAL250004852578	0	34	0.0	-14.21	282.07	1.70	-12.51
CC1CN(C(=O)C2=NN3CCCC3=C2)S(=O)(=O)C1	REAL250004852579	0	33	0.0	-20.43	272.37	2.57	-17.86
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=C(C#N)N1	REAL250004852580	0	31	0.0	-16.06	265.85	1.96	-14.10
CC1CN(C(=O)C2=C3CCCN3N=C2)S(=O)(=O)C1	REAL250004852581	0	33	0.0	-24.55	271.12	2.02	-22.53
CC1CN(C(=O)CCC2=NN(C)C=C2)S(=O)(=O)C1	REAL250004852582	0	35	0.0	-17.17	295.28	2.58	-14.59
CCN1N=C(C)C(CC(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852583	0	41	0.0	-17.17	336.28	3.69	-13.48
CC1=C(CC(=O)N2CC(C)CS2(=O)=O)C=NN1C	REAL250004852584	0	35	0.0	-17.03	292.37	2.30	-14.73
CC1=CC(C#N)=CN=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852585	0	32	0.0	-16.39	287.29	2.47	-13.92
CC1=CC(C=CC(=O)N2CC(C)CS2(=O)=O)=CC=C1F	REAL250004852586	0	36	0.0	-14.01	308.99	5.22	-8.79
COC1CCCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852587	0	39	0.0	-12.70	304.56	2.58	-10.12
CCN1N=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852588	0	31	0.0	-15.70	265.34	0.89	-14.81
CNC(=O)NCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852589	0	34	0.0	-19.38	286.68	-1.92	-21.30
CC1CN(C(=O)C2=NC3=NC=CN=C3C=C2)S(=O)(=O)C1	REAL250004852590	0	32	0.0	-22.43	276.36	1.86	-20.57
CC1CN(C(=O)C2=NN(C(C)(C)C)C=N2)S(=O)(=O)C1	REAL250004852591	0	37	0.0	-21.32	304.19	4.50	-16.82
CC(C(=O)N1CC(C)CS1(=O)=O)C(C)(F)F	REAL250004852592	0	31	0.0	-15.01	258.17	2.47	-12.54
CCN1N=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852593	0	31	0.0	-16.36	256.77	0.38	-15.98
CC1=NC(C(C)C)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852594	0	40	0.0	-14.23	317.70	3.85	-10.38
CC1=NC(C2CC2)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852595	0	38	0.0	-14.48	308.13	4.04	-10.44
CC1CN(C(=O)C2=CC=C3C(=C2)N=CN3C)S(=O)(=O)C1	REAL250004852596	0	35	0.0	-32.52	290.66	4.72	-27.80
CCN1N=C(C)C(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852597	0	34	0.0	-16.65	285.05	1.41	-15.24
CC1CN(C(=O)CCN2C=NC=CC2=O)S(=O)(=O)C1	REAL250004852598	0	34	0.0	-20.86	292.73	2.83	-18.03
CC(=O)C1=CC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004852599	0	31	0.0	-17.04	276.59	2.89	-14.15
CC1CN(C(=O)C(F)=C2CCCC2)S(=O)(=O)C1	REAL250004852600	0	33	0.0	-14.52	269.30	3.78	-10.74
CC1CN(C(=O)C2CC3CCC2CC3)S(=O)(=O)C1	REAL250004852601	0	39	0.0	-21.61	286.66	4.73	-16.88
CC1=CC2=C(C(=O)N3CC(C)CS3(=O)=O)C=NN2C=C1	REAL250004852602	0	35	0.0	-26.88	291.23	3.83	-23.05
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CN1C(C)C	REAL250004852603	0	39	0.0	-23.09	308.60	4.74	-18.35
CC1CN(C(=O)C(F)=CC2CCCCC2)S(=O)(=O)C1	REAL250004852604	0	39	0.0	-13.28	308.77	5.07	-8.21
CC1=CSC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852605	0	29	0.0	-13.53	253.33	3.27	-10.26
CC1CN(C(=O)CC2=CNC3=CN=CC=C23)S(=O)(=O)C1	REAL250004852606	0	35	0.0	-17.90	299.20	2.33	-15.57
CC1CN(C(=O)C2=NC=CC=C2Cl)S(=O)(=O)C1	REAL250004852607	0	28	0.0	-16.77	253.04	3.17	-13.60
CC1CN(C(=O)C2=C(C3CC3)OC=N2)S(=O)(=O)C1	REAL250004852608	0	32	0.0	-17.22	272.59	1.69	-15.53
CC1CN(C(=O)C2=C(F)C=CS2)S(=O)(=O)C1	REAL250004852609	0	26	0.0	-27.20	239.93	2.60	-24.60
COCC(C)C(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852610	0	38	0.0	-12.60	299.14	1.92	-10.68
CC1CN(C(=O)C2=C3OCCCN3N=C2)S(=O)(=O)C1	REAL250004852611	0	34	0.0	-20.08	277.90	0.25	-19.83
CC1=NC(C(=O)N2CC(C)CS2(=O)=O)=C(C)O1	REAL250004852612	0	31	0.0	-16.26	261.70	0.98	-15.28
CC1CN(C(=O)C2=CC(F)=CC=C2Cl)S(=O)(=O)C1	REAL250004852613	0	29	0.0	-14.27	267.60	3.80	-10.47
CC1CN(C(=O)CCN2N=CN(C)C2=O)S(=O)(=O)C1	REAL250004852614	0	35	0.0	-23.09	302.19	3.00	-20.09
CC1CN(C(=O)CCC2=NC=CC=N2)S(=O)(=O)C1	REAL250004852615	0	33	0.0	-16.64	282.39	2.08	-14.56
CC1CN(C(=O)C2=CC3=CN=CC=C3O2)S(=O)(=O)C1	REAL250004852616	0	31	0.0	-17.26	270.01	3.17	-14.09
CC1CN(C(=O)CCC2=CN=CS2)S(=O)(=O)C1	REAL250004852617	0	31	0.0	-13.78	278.71	2.07	-11.71
CC(C)N1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852618	0	34	0.0	-19.91	285.24	1.58	-18.33
CC1CN(C(=O)CC(C)(C)C2CC2)S(=O)(=O)C1	REAL250004852619	0	38	0.0	-10.61	287.93	4.22	-6.39
CC1CN(C(=O)CN2CCCCC2=O)S(=O)(=O)C1	REAL250004852620	0	36	0.0	-19.24	293.03	2.31	-16.93
CCC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852621	0	34	0.0	-15.46	283.40	1.09	-14.37
CC1CN(C(=O)C2=CNC(C(F)(F)F)=C2)S(=O)(=O)C1	REAL250004852622	0	30	0.0	-15.16	267.99	2.18	-12.98
CC1CN(C(=O)C2=C(C3CC3)N=CO2)S(=O)(=O)C1	REAL250004852623	0	32	0.0	-16.57	272.69	1.48	-15.09
CC1CN(C(=O)C2(F)CCCCC2)S(=O)(=O)C1	REAL250004852624	0	35	0.0	-11.81	266.86	3.69	-8.12
CC1CN(C(=O)C2=CC=CC(C#N)=N2)S(=O)(=O)C1	REAL250004852625	0	29	0.0	-18.52	260.80	2.95	-15.57
CC1=CC=C(CCC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852626	0	35	0.0	-12.51	304.57	4.77	-7.74
CC1CN(C(=O)CC2CCCC(=O)N2)S(=O)(=O)C1	REAL250004852627	0	36	0.0	-17.21	288.74	0.72	-16.49
CC1CN(C(=O)C2CCCSC2)S(=O)(=O)C1	REAL250004852628	0	33	0.0	-11.90	271.32	3.27	-8.63
CC1CN(C(=O)C2=NN3CCOC3=C2)S(=O)(=O)C1	REAL250004852629	0	31	0.0	-19.40	263.26	-0.34	-19.74
C#CC1=CC=CC=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852630	0	34	0.0	-16.18	297.73	5.10	-11.08
CC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004852631	0	37	0.0	-15.59	300.89	4.53	-11.06
CCOC(=O)C(C)(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852632	0	40	0.0	-13.72	319.75	3.90	-9.82
CC1CN(C(=O)C2=NC3=CC=CC=C3N=N2)S(=O)(=O)C1	REAL250004852633	0	32	0.0	-25.05	277.45	2.29	-22.76
C[C@H](CC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852634	0	38	0.0	-12.43	308.48	5.29	-7.14
CC1CN(C(=O)C2=CN(CCF)N=C2)S(=O)(=O)C1	REAL250004852635	0	32	0.0	-17.22	272.95	1.90	-15.32
COC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N1	REAL250004852636	0	33	0.0	-16.23	285.21	2.29	-13.94
CC1CN(C(=O)C2=C3N=CN(C)C3=NC=C2)S(=O)(=O)C1	REAL250004852637	0	34	0.0	-23.05	288.88	3.75	-19.30
CCCC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852638	0	37	0.0	-15.07	304.91	1.86	-13.21
CC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852639	0	34	0.0	-14.88	287.47	2.89	-11.99
COC1=CC=CN=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852640	0	35	0.0	-18.34	294.39	1.60	-16.74
CCCC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=N1	REAL250004852641	0	40	0.0	-15.13	324.35	4.03	-11.10
CC1CN(C(=O)C2(F)CCOC2)S(=O)(=O)C1	REAL250004852642	0	30	0.0	-13.18	243.46	0.69	-12.49
CC1CN(C(=O)C2CCC3=C(C2)N(C)N=N3)S(=O)(=O)C1	REAL250004852643	0	38	0.0	-26.23	308.42	2.20	-24.03
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CN1C	REAL250004852644	0	36	0.0	-23.77	289.91	4.30	-19.47
CC1CN(C(=O)CN2C=C(Cl)C=N2)S(=O)(=O)C1	REAL250004852645	0	29	0.0	-15.88	268.32	1.98	-13.90
CC1CN(C(=O)C2=CN=C(C(C)(C)C)N=C2)S(=O)(=O)C1	REAL250004852646	0	39	0.0	-15.38	311.78	3.04	-12.34
CC1CN(C(=O)CC2(C)CCCC2)S(=O)(=O)C1	REAL250004852647	0	38	0.0	-11.05	290.25	4.13	-6.92
CC1CN(C(=O)COCC2=CC=NC=C2)S(=O)(=O)C1	REAL250004852648	0	35	0.0	-16.99	300.34	2.75	-14.24
CC1CN(C(=O)CCCCCC#N)S(=O)(=O)C1	REAL250004852649	0	35	0.0	-17.50	296.37	3.94	-13.56
CC1CN(C(=O)CC2(C(F)(F)F)CC2)S(=O)(=O)C1	REAL250004852650	0	32	0.0	-13.10	276.66	3.39	-9.71
CCOC1CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852651	0	36	0.0	-12.91	292.69	2.29	-10.62
CC1CN(C(=O)COCC2=CC=CN=C2)S(=O)(=O)C1	REAL250004852652	0	35	0.0	-17.30	300.30	2.72	-14.58
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2F)S(=O)(=O)C1	REAL250004852653	0	36	0.0	-15.64	303.63	5.47	-10.17
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CN(C)N=C2)S(=O)(=O)C1	REAL250004852654	0	36	0.0	-16.43	304.06	3.16	-13.27
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)S(=O)(=O)C1	REAL250004852655	0	35	0.0	-15.06	294.92	3.57	-11.49
CC1CN(C(=O)CC2CCC(=O)NC2)S(=O)(=O)C1	REAL250004852656	0	36	0.0	-16.17	289.45	0.31	-15.86
CC1CN(C(=O)COCC2CCCC2)S(=O)(=O)C1	REAL250004852657	0	39	0.0	-14.28	312.48	4.16	-10.12
CC1CN(C(=O)CC2CC3CCC2O3)S(=O)(=O)C1	REAL250004852658	0	37	0.0	-13.16	290.65	2.24	-10.92
CC1CN(C(=O)C2=CCC(C)(C)CC2)S(=O)(=O)C1	REAL250004852659	0	39	0.0	-21.49	292.26	4.58	-16.91
CC1CN(C(=O)C2=CCC(C)CC2)S(=O)(=O)C1	REAL250004852660	0	36	0.0	-21.98	277.66	3.85	-18.13
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852661	0	30	0.0	-19.13	256.38	1.73	-17.40
CC1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)S(=O)(=O)C1	REAL250004852662	0	34	0.0	-13.40	264.12	1.52	-11.88
CC(CC1=CN(C)N=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852663	0	38	0.0	-24.56	310.78	2.73	-21.83
CC(C)CCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852664	0	40	0.0	-11.36	314.59	4.71	-6.65
CC1CN(C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)S(=O)(=O)C1	REAL250004852665	0	35	0.0	-16.90	270.83	4.58	-12.32
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NC=C1C#N	REAL250004852666	0	32	0.0	-14.35	280.71	3.57	-10.78
CCC(CC(F)F)C(=O)N1CC(C)CS1(=O)=O	REAL250004852667	0	34	0.0	-24.31	274.72	3.19	-21.12
CCC(C)(C)OCC(=O)N1CC(C)CS1(=O)=O	REAL250004852668	0	38	0.0	-14.12	296.71	3.25	-10.87
CC1CN(C(=O)C2CC(C(C)(C)C)C2)S(=O)(=O)C1	REAL250004852669	0	41	0.0	-11.17	309.84	4.62	-6.55
CC1CN(C(=O)C2=CC3=CC=CC=C3N=C2)S(=O)(=O)C1	REAL250004852670	0	34	0.0	-17.16	281.28	3.50	-13.66
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N=C(Cl)S1	REAL250004852671	0	28	0.0	-14.66	263.99	2.69	-11.97
CC1=CN(C)N=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852672	0	32	0.0	-19.70	268.08	2.32	-17.38
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CN(C)N=C1	REAL250004852673	0	38	0.0	-15.68	312.88	3.13	-12.55
CC1CN(C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852674	0	36	0.0	-13.75	300.44	5.34	-8.41
CC1CN(C(=O)C2CC2(F)C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852675	0	36	0.0	-15.15	303.38	5.35	-9.80
CC1=CC=CC2=C1OC(C(=O)N1CC(C)CS1(=O)=O)C2	REAL250004852676	0	37	0.0	-15.55	301.00	5.01	-10.54
CC1CN(C(=O)C2=CN=CC(Cl)=C2)S(=O)(=O)C1	REAL250004852677	0	28	0.0	-12.43	255.77	1.99	-10.44
CC(=O)C1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852678	0	30	0.0	-14.73	271.66	1.45	-13.28
CC1CN(C(=O)C2=NN3CCCCC3=C2)S(=O)(=O)C1	REAL250004852679	0	36	0.0	-18.57	290.32	3.36	-15.21
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N(C)N=C1	REAL250004852680	0	32	0.0	-15.41	272.96	1.58	-13.83
COCC(C)(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852681	0	38	0.0	-11.73	295.82	2.18	-9.55
CCCCCCOC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852682	0	44	0.0	-13.57	346.95	5.31	-8.26
CC1CN(C(=O)C2CCC(F)CC2)S(=O)(=O)C1	REAL250004852683	0	35	0.0	-25.82	279.39	4.02	-21.80
CCC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852684	0	34	0.0	-15.57	278.52	4.05	-11.52
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N=C1C	REAL250004852685	0	34	0.0	-16.88	279.14	3.78	-13.10
CC1CN(C(=O)C2=NC3=CC=NC=C3C=C2)S(=O)(=O)C1	REAL250004852686	0	33	0.0	-18.72	281.61	3.01	-15.71
CC1CN(C(=O)[C@@]2(C)C[C@@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852687	0	39	0.0	-12.06	305.69	5.76	-6.30
CC1=C(CCC(=O)N2CC(C)CS2(=O)=O)SC=N1	REAL250004852688	0	34	0.0	-13.73	295.98	2.61	-11.12
CC1CN(C(=O)C2CCC3=CC=CC=C3O2)S(=O)(=O)C1	REAL250004852689	0	37	0.0	-27.44	300.58	5.11	-22.33
CC1CN(C(=O)CC2CC(F)(F)C2)S(=O)(=O)C1	REAL250004852690	0	32	0.0	-12.72	272.17	3.33	-9.39
CC(OC1=CC=CC=N1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852691	0	35	0.0	-16.93	290.04	2.31	-14.62
CC1CN(C(=O)C2=NN(C)C3=C2CCCC3)S(=O)(=O)C1	REAL250004852692	0	39	0.0	-19.38	309.09	4.08	-15.30
COC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1C	REAL250004852693	0	33	0.0	-17.43	279.68	-0.18	-17.61
COC(=O)[C@@H]1CC[C@H](C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852694	0	38	0.0	-15.12	303.66	3.58	-11.54
CCCN1CC(C(=O)N2CC(C)CS2(=O)=O)CC1=O	REAL250004852695	0	39	0.0	-15.56	311.61	2.85	-12.71
CC1CN(C(=O)C2CC3C=CC2C3)S(=O)(=O)C1	REAL250004852696	0	34	0.0	-11.44	264.29	3.94	-7.50
COC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852697	0	34	0.0	-22.90	293.48	1.91	-20.99
CC1=CC(Cl)=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852698	0	31	0.0	-14.28	275.40	2.41	-11.87
CC1CN(C(=O)CC2=CC=CC(C3CC3)=C2)S(=O)(=O)C1	REAL250004852699	0	39	0.0	-13.70	321.79	6.13	-7.57
COC(CC(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852700	0	38	0.0	-12.60	299.94	3.27	-9.33
COCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852701	0	35	0.0	-18.95	299.05	0.19	-18.76
CC1CN(C(=O)C2SCCCS2)S(=O)(=O)C1	REAL250004852702	0	31	0.0	-15.65	272.23	3.27	-12.38
CC(C(=O)OC(C)(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852703	0	40	0.0	-14.78	319.96	3.70	-11.08
CC1CN(C(=O)C2CCC3CC3C2)S(=O)(=O)C1	REAL250004852704	0	36	0.0	-22.06	283.01	3.99	-18.07
CC1CN(C(=O)C2=CC=C(C(C)(C)C)C=N2)S(=O)(=O)C1	REAL250004852705	0	40	0.0	-15.30	316.99	4.95	-10.35
CC1=C(F)C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852706	0	32	0.0	-13.13	267.10	3.89	-9.24
CC1CN(C(=O)C2=CC=C3NC=NC3=C2)S(=O)(=O)C1	REAL250004852707	0	32	0.0	-23.47	266.41	2.72	-20.75
COC(=O)C1=CC=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852708	0	34	0.0	-17.52	295.41	3.24	-14.28
CC1=C(Cl)C(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004852709	0	32	0.0	-18.85	282.59	2.70	-16.15
CC1CN(C(=O)C2CCC(=O)N(C)C2)S(=O)(=O)C1	REAL250004852710	0	36	0.0	-14.31	281.72	1.58	-12.73
CCN1CC(C(=O)N2CC(C)CS2(=O)=O)CCC1=O	REAL250004852711	0	39	0.0	-14.70	308.65	2.59	-12.11
CC(CC(=O)N1CC(C)CS1(=O)=O)N1C=CC=N1	REAL250004852712	0	35	0.0	-14.89	288.03	2.53	-12.36
CC1=C2OC=C(C(=O)N3CC(C)CS3(=O)=O)C2=CC=C1	REAL250004852713	0	35	0.0	-16.36	293.20	4.42	-11.94
CC1CN(C(=O)C2CCCCC2C)S(=O)(=O)C1	REAL250004852714	0	38	0.0	-10.50	279.76	4.02	-6.48
C=CCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852715	0	35	0.0	-19.02	299.69	2.45	-16.57
CC1CN(C(=O)C2=NC3=CN=CC=C3C=C2)S(=O)(=O)C1	REAL250004852716	0	33	0.0	-18.13	281.61	3.02	-15.11
CC1CN(C(=O)C2CCCC(F)C2)S(=O)(=O)C1	REAL250004852717	0	35	0.0	-13.26	276.88	3.61	-9.65
COCC1=NOC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852718	0	32	0.0	-14.69	271.10	0.41	-14.28
CC1=C(C)CC(C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852719	0	39	0.0	-11.60	295.01	4.69	-6.91
CC1CN(C(=O)C2CC3(CCC3)C2)S(=O)(=O)C1	REAL250004852720	0	36	0.0	-11.44	285.37	4.22	-7.22
COC1=CC=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852721	0	32	0.0	-16.26	269.99	1.90	-14.36
CCN1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852722	0	32	0.0	-19.54	270.94	2.50	-17.04
CC1CN(C(=O)C=CC2CCCC2)S(=O)(=O)C1	REAL250004852723	0	36	0.0	-12.60	289.37	4.34	-8.26
CC1CN(C(=O)C2=CN3CCCCC3=C2)S(=O)(=O)C1	REAL250004852724	0	37	0.0	-17.95	291.27	4.48	-13.47
COCC1(CC(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852725	0	36	0.0	-13.20	296.09	2.13	-11.07
CC1CN(C(=O)CC2=NC(C3CC3)=NN2C)S(=O)(=O)C1	REAL250004852726	0	38	0.0	-19.18	321.12	3.48	-15.70
CC1CN(C(=O)C2CCC3=NC=NC=C3C2)S(=O)(=O)C1	REAL250004852727	0	37	0.0	-12.80	293.29	3.69	-9.11
CC1CN(C(=O)CC2(C)CC2(F)Cl)S(=O)(=O)C1	REAL250004852728	0	32	0.0	-11.57	283.25	3.61	-7.96
CC1CN(C(=O)CC2=C3C=CC=CN3N=C2)S(=O)(=O)C1	REAL250004852729	0	35	0.0	-19.19	300.29	3.83	-15.36
CC1CN(C(=O)C2=C3CC(C)CCN3N=C2)S(=O)(=O)C1	REAL250004852730	0	39	0.0	-17.98	304.89	3.16	-14.82
CC1CN(C(=O)C2=COC3=CC=C(F)C=C23)S(=O)(=O)C1	REAL250004852731	0	32	0.0	-15.18	278.20	3.82	-11.36
CC(C)CN1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852732	0	38	0.0	-13.82	294.67	3.06	-10.76
CC1=NC=CC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852733	0	36	0.0	-16.00	304.98	2.83	-13.17
CC1CN(C(=O)C2=NN3CCOCC3=C2)S(=O)(=O)C1	REAL250004852734	0	34	0.0	-18.75	281.23	0.96	-17.79
CC(C)=CCCC(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852735	0	44	0.0	-11.28	340.77	5.86	-5.42
CC1CN(C(=O)CC2=NN(C)C=C2)S(=O)(=O)C1	REAL250004852736	0	32	0.0	-18.77	273.07	1.84	-16.93
CC1CN(C(=O)C2=CC=CC3=CC=NC=C32)S(=O)(=O)C1	REAL250004852737	0	34	0.0	-17.78	285.42	3.68	-14.10
C=CCN1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852738	0	32	0.0	-19.70	278.16	1.69	-18.01
CC1CN(C(=O)C2=CN(C3CCC3)N=N2)S(=O)(=O)C1	REAL250004852739	0	35	0.0	-18.91	289.34	2.24	-16.67
CC1CN(C(=O)[C@@H]2C[C@H]2CC(C)(C)C)S(=O)(=O)C1	REAL250004852740	0	41	0.0	-12.02	320.09	5.04	-6.98
CC1=NN(C(C)C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852741	0	38	0.0	-26.72	305.69	3.17	-23.55
CC1CN(C(=O)C2=CC=C(C(F)F)N=C2)S(=O)(=O)C1	REAL250004852742	0	31	0.0	-13.80	269.81	2.22	-11.58
CC1CN(C(=O)C2=CC=CC(C(C)(C)C)=C2)S(=O)(=O)C1	REAL250004852743	0	41	0.0	-14.49	310.15	5.70	-8.79
CC1CN(C(=O)C2=CC=CC(C3CC3)=C2)S(=O)(=O)C1	REAL250004852744	0	36	0.0	-14.00	292.56	5.36	-8.64
CC1CN(C(=O)C2=CC=C3OCCOC3=N2)S(=O)(=O)C1	REAL250004852745	0	34	0.0	-19.98	284.94	1.11	-18.87
CC1CN(C(=O)CCCC2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004852746	0	38	0.0	-13.83	321.84	5.69	-8.14
CC1=NN(CC(=O)N2CC(C)CS2(=O)=O)C(=O)N1C	REAL250004852747	0	35	0.0	-24.33	300.65	2.33	-22.00
CC1CN(C(=O)CC2OCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852748	0	37	0.0	-15.44	306.71	3.97	-11.47
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852749	0	30	0.0	-15.09	261.26	2.55	-12.54
CC1CN(C(=O)CCC2CCCCCC2)S(=O)(=O)C1	REAL250004852750	0	44	0.0	-11.13	324.36	5.47	-5.66
CC1CN(C(=O)C2=CN=C(N(C)C)C=N2)S(=O)(=O)C1	REAL250004852751	0	35	0.0	-16.16	288.39	2.28	-13.88
CC(=CC1=CC=NC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852752	0	35	0.0	-23.37	284.83	3.52	-19.85
CC(=CC1=CC=CC=N1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852753	0	35	0.0	-15.53	296.65	4.14	-11.39
CC(=CC1=CC=CN=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852754	0	35	0.0	-14.87	293.54	3.19	-11.68
CC(=CC1=CC=CO1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852755	0	33	0.0	-14.67	282.31	3.29	-11.38
CC1CN(C(=O)[C@H]2CC[C@H](C)CC2)S(=O)(=O)C1	REAL250004852756	0	38	0.0	-11.69	293.80	4.14	-7.55
CC1CN(C(=O)C2=CC3=CN=CC=C3C=C2)S(=O)(=O)C1	REAL250004852757	0	34	0.0	-15.22	284.47	3.76	-11.46
CC(C)C1=C(C(=O)N2CC(C)CS2(=O)=O)C=CN1	REAL250004852758	0	36	0.0	-16.32	288.24	3.11	-13.21
CC1CN(C(=O)C=CC2CCCCCC2)S(=O)(=O)C1	REAL250004852759	0	42	0.0	-12.35	319.50	5.39	-6.96
CC1CN(C(=O)C2CCC3=CC=CC=C3C2)S(=O)(=O)C1	REAL250004852760	0	39	0.0	-21.16	312.78	5.86	-15.30
CC1CN(C(=O)[C@@H]2C[C@H]2C2CCC2)S(=O)(=O)C1	REAL250004852761	0	36	0.0	-12.12	291.90	4.52	-7.60
CC1CN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)S(=O)(=O)C1	REAL250004852762	0	37	0.0	-11.09	277.89	4.49	-6.60
CC(CC(=O)N1CC(C)CS1(=O)=O)N1C=CN=C1	REAL250004852763	0	35	0.0	-14.77	290.11	3.98	-10.79
CCN1C=CC(CC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852764	0	35	0.0	-18.55	294.60	2.70	-15.85
CC1CN(C(=O)CC2=CN3CCCCC3=N2)S(=O)(=O)C1	REAL250004852765	0	39	0.0	-19.97	314.05	4.38	-15.59
CSC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852766	0	32	0.0	-20.30	281.14	3.25	-17.05
CC1CN(C(=O)C2CC2C2CCCC2)S(=O)(=O)C1	REAL250004852767	0	39	0.0	-12.13	308.00	5.05	-7.08
COC(CC(=O)N1CC(C)CS1(=O)=O)C(F)(F)F	REAL250004852768	0	32	0.0	-12.38	279.02	1.98	-10.40
CSCC1(CC(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852769	0	36	0.0	-12.85	305.44	4.20	-8.65
CC1CN(C(=O)CN2C=NC(C(N)=O)=N2)S(=O)(=O)C1	REAL250004852770	0	32	0.0	-24.88	285.43	-1.16	-26.04
CC1CN(C(=O)C2=NN(C(C)(C)C)N=N2)S(=O)(=O)C1	REAL250004852771	0	36	0.0	-18.97	300.04	1.63	-17.34
CC1CN(C(=O)[C@H]2CC[C@H](C3CCC3)CC2)S(=O)(=O)C1	REAL250004852772	0	45	0.0	-11.22	338.26	6.18	-5.04
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1C#N	REAL250004852773	0	34	0.0	-15.56	286.94	3.08	-12.48
CC1=CC2=C(C(=O)N3CC(C)CS3(=O)=O)N=CN2C=C1	REAL250004852774	0	35	0.0	-23.66	293.55	6.18	-17.48
CC1CN(C(=O)CC2(C#N)CCCCC2)S(=O)(=O)C1	REAL250004852775	0	39	0.0	-16.90	303.72	4.04	-12.86
CC(=CC(=O)N1CC(C)CS1(=O)=O)C(C)(C)C	REAL250004852776	0	38	0.0	-13.04	296.31	3.99	-9.05
CC1CN(C(=O)C=CC2=CN(C)N=N2)S(=O)(=O)C1	REAL250004852777	0	32	0.0	-24.38	282.99	1.05	-23.33
CCCCCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1	REAL250004852778	0	41	0.0	-16.94	334.73	3.95	-12.99
CCCCCC1=NNC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852778	1	41	0.0	-14.99	330.40	3.83	-11.16
CC1=CC([N+](=O)[O-])=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852779	0	33	0.0	-14.34	289.79	3.92	-10.42
CC1CN(C(=O)CN2C=C(C3CC3)C=N2)S(=O)(=O)C1	REAL250004852780	0	36	0.0	-16.77	302.56	3.59	-13.18
CC1CN(C(=O)C2=CC=CC3=C2COCC3)S(=O)(=O)C1	REAL250004852781	0	37	0.0	-25.63	291.01	3.18	-22.45
CC1CN(C(=O)C2CC3(CC3(F)F)C2)S(=O)(=O)C1	REAL250004852782	0	33	0.0	-11.61	282.47	3.90	-7.71
CC(=CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CO1	REAL250004852783	0	33	0.0	-15.09	280.00	3.43	-11.66
CC1CN(C(=O)C2=CC=NN2C(F)F)S(=O)(=O)C1	REAL250004852784	0	29	0.0	-16.87	251.80	1.17	-15.70
CC1=NN(C(C)CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852785	0	38	0.0	-15.37	309.95	3.12	-12.25
CC1CN(C(=O)C2CCCC3CC32)S(=O)(=O)C1	REAL250004852786	0	36	0.0	-11.37	271.75	4.17	-7.20
CC1CN(C(=O)CCCC2=CC=CN=C2)S(=O)(=O)C1	REAL250004852787	0	37	0.0	-15.10	310.29	3.84	-11.26
CC1CN(C(=O)C2=CC=C(CF)C=C2)S(=O)(=O)C1	REAL250004852788	0	32	0.0	-24.77	270.70	3.92	-20.85
COC(C(=O)N1CC(C)CS1(=O)=O)C1CCOC1	REAL250004852789	0	37	0.0	-13.46	285.71	0.89	-12.57
CC1CN(C(=O)C2=CC=C3COCCC3=C2)S(=O)(=O)C1	REAL250004852790	0	37	0.0	-15.52	297.91	3.35	-12.17
CC1CN(C(=O)CCC2CC2(F)F)S(=O)(=O)C1	REAL250004852791	0	32	0.0	-14.15	277.70	3.53	-10.62
COCCCOCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852792	0	39	0.0	-13.86	321.72	1.00	-12.86
COCC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852793	0	35	0.0	-15.44	294.12	1.18	-14.26
CC1=C(CC(=O)N2CC(C)CS2(=O)=O)OC=C1	REAL250004852794	0	32	0.0	-15.08	272.33	2.84	-12.24
CC1CN(C(=O)C2=CN=C3CCCN23)S(=O)(=O)C1	REAL250004852795	0	33	0.0	-21.93	268.42	2.66	-19.27
CC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C(N)=N1	REAL250004852796	0	32	0.0	-15.10	269.12	0.10	-15.00
CC1CN(C(=O)C2=C3CCCCN3C=C2)S(=O)(=O)C1	REAL250004852797	0	37	0.0	-17.84	288.69	4.50	-13.34
CC1CN(C(=O)C2=CC=C(C3CC3)C=C2)S(=O)(=O)C1	REAL250004852798	0	36	0.0	-23.46	291.91	5.20	-18.26
COC(C(=O)N1CC(C)CS1(=O)=O)C1CCCC1	REAL250004852799	0	39	0.0	-10.55	291.39	4.30	-6.25
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852800	0	39	0.0	-13.42	315.32	5.96	-7.46
CC1CN(C(=O)C2CC3=CC=CC=C3CO2)S(=O)(=O)C1	REAL250004852801	0	37	0.0	-15.71	298.29	4.64	-11.07
COC(C(=O)N1CC(C)CS1(=O)=O)C1CCCCC1	REAL250004852802	0	42	0.0	-12.86	315.78	4.25	-8.61
CC(CC1=CC=CO1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852803	0	35	0.0	-13.26	289.18	3.52	-9.74
CC1CN(C(=O)C2=CC=C3OC(C)CC3=C2)S(=O)(=O)C1	REAL250004852804	0	37	0.0	-15.72	296.85	3.71	-12.01
CC1CN(C(=O)C2CC3(C2)CCCCC3)S(=O)(=O)C1	REAL250004852805	0	42	0.0	-10.83	314.13	5.34	-5.49
COCC1=CSC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852806	0	33	0.0	-14.63	286.99	2.32	-12.31
CC[C@@H]1CCO[C@@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852807	0	36	0.0	-14.20	277.13	3.05	-11.15
CC(CC(=O)N1CC(C)CS1(=O)=O)C1CCCO1	REAL250004852808	0	39	0.0	-12.89	301.04	2.73	-10.16
CC1CN(C(=O)C2=NOC3=C2COCC3)S(=O)(=O)C1	REAL250004852809	0	33	0.0	-18.44	275.89	1.47	-16.97
CC1CN(C(=O)C2=CN(C3CC3)N=N2)S(=O)(=O)C1	REAL250004852810	0	32	0.0	-20.44	274.70	1.73	-18.71
CC1CN(C(=O)C2CCC3C(C2)C3(F)F)S(=O)(=O)C1	REAL250004852811	0	36	0.0	-13.01	288.08	4.22	-8.79
CC1CN(C(=O)COCC(F)F)S(=O)(=O)C1	REAL250004852812	0	29	0.0	-18.74	258.57	1.77	-16.97
CC1CN(C(=O)[C@@H]2C[C@H]2OC(C)(C)C)S(=O)(=O)C1	REAL250004852813	0	39	0.0	-13.25	313.07	2.84	-10.41
CC1CN(C(=O)C2=NC=CC=C2F)S(=O)(=O)C1	REAL250004852814	0	28	0.0	-18.56	245.05	2.74	-15.82
CC1CN(C(=O)C2=CN=C3CCCCCN23)S(=O)(=O)C1	REAL250004852815	0	39	0.0	-19.07	296.16	3.51	-15.56
CC1=CC=CC=C1CC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852816	0	41	0.0	-20.90	326.45	5.93	-14.97
CC1=C(C(=O)N2CC(C)CS2(=O)=O)OC(C(F)F)=C1	REAL250004852817	0	32	0.0	-17.11	280.81	4.26	-12.85
COCC(OC)C(=O)N1CC(C)CS1(=O)=O	REAL250004852818	0	33	0.0	-14.68	274.34	0.41	-14.27
CC1CN(C(=O)C2=CN=C3COCCN23)S(=O)(=O)C1	REAL250004852819	0	34	0.0	-19.17	274.59	0.83	-18.34
CC1CN(C(=O)CC2(C#N)CCOCC2)S(=O)(=O)C1	REAL250004852820	0	37	0.0	-16.35	296.86	1.68	-14.67
CC1CN(C(=O)C2CC3=C(Cl)C=CC=C32)S(=O)(=O)C1	REAL250004852821	0	33	0.0	-12.41	287.05	5.24	-7.17
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CO1	REAL250004852822	0	35	0.0	-13.12	289.89	3.57	-9.55
CC1CN(C(=O)CC(C2CCC2)C2CCC2)S(=O)(=O)C1	REAL250004852823	0	45	0.0	-10.59	335.45	6.27	-4.32
CC1CN(C(=O)C2C3CCCCCCC32)S(=O)(=O)C1	REAL250004852824	0	42	0.0	-10.73	302.26	5.20	-5.53
CC1CN(C(=O)C2=CC3=NN=NN3C=C2)S(=O)(=O)C1	REAL250004852825	0	30	0.0	-19.15	268.43	1.32	-17.83
CC1CN(C(=O)C2CCC(C3CC3)CC2)S(=O)(=O)C1	REAL250004852826	0	42	0.0	-11.01	319.76	5.69	-5.32
CC1CN(C(=O)C2=C3SC=CC3=NC=N2)S(=O)(=O)C1	REAL250004852827	0	30	0.0	-16.54	270.28	3.70	-12.84
CCCC(OCC)C(=O)N1CC(C)CS1(=O)=O	REAL250004852828	0	38	0.0	-13.65	300.80	3.51	-10.14
CC1CN(C(=O)C2C3CC4=CC=CC=C4C32)S(=O)(=O)C1	REAL250004852829	0	37	0.0	-14.22	304.67	5.95	-8.27
CCOC(C(=O)N1CC(C)CS1(=O)=O)C1CC1	REAL250004852830	0	36	0.0	-24.15	288.45	3.82	-20.33
CSC1=CC(C)=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852831	0	33	0.0	-14.63	289.31	4.38	-10.25
CC1CN(C(=O)C=CC2=CC=CS2)S(=O)(=O)C1	REAL250004852832	0	30	0.0	-14.96	272.33	3.60	-11.36
CC(C)C1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1	REAL250004852833	0	38	0.0	-15.42	300.85	5.00	-10.42
CC1CN(C(=O)C2=CN(C3CC3)N=C2)S(=O)(=O)C1	REAL250004852834	0	33	0.0	-16.17	274.56	2.45	-13.72
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=NC=C1	REAL250004852835	0	37	0.0	-13.47	302.71	3.52	-9.95
CC1CN(C(=O)C2=C3C=CSC3=CN=C2)S(=O)(=O)C1	REAL250004852836	0	31	0.0	-16.43	275.61	2.71	-13.72
CC1CN(C(=O)CC2=CSC=N2)S(=O)(=O)C1	REAL250004852837	0	28	0.0	-15.60	254.52	1.24	-14.36
CC1=CC=CC=C1COCC(=O)N1CC(C)CS1(=O)=O	REAL250004852838	0	39	0.0	-15.61	321.63	5.19	-10.42
CC1=CC=CC(COCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852839	0	39	0.0	-16.12	328.43	5.13	-10.99
CC1CN(C(=O)C2=C3SC=CC3=CC=N2)S(=O)(=O)C1	REAL250004852840	0	31	0.0	-17.72	274.83	3.95	-13.77
CC1CN(C(=O)CN2C=CC(C(F)F)=N2)S(=O)(=O)C1	REAL250004852841	0	32	0.0	-19.52	285.85	2.30	-17.22
CC1=CN2C=CN=C2C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852842	0	35	0.0	-22.84	300.32	4.42	-18.42
CC1CN(C(=O)C2CCCC3(CC3)C2)S(=O)(=O)C1	REAL250004852843	0	39	0.0	-20.94	306.04	5.30	-15.64
CCCN1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852844	0	35	0.0	-14.17	282.20	2.56	-11.61
CC1=CC=C(COCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852845	0	39	0.0	-16.07	328.38	5.14	-10.93
CC1=CN=CN1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852846	0	32	0.0	-16.60	274.48	3.57	-13.03
COC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852847	0	36	0.0	-15.66	292.10	3.24	-12.42
CCC1=CNC(=O)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852848	0	35	0.0	-25.08	299.26	1.51	-23.57
CC1CN(C(=O)C2=C(Cl)C=NN2C)S(=O)(=O)C1	REAL250004852849	0	29	0.0	-14.77	269.95	1.43	-13.34
CC1=CC(CC(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1	REAL250004852850	0	38	0.0	-13.99	315.39	5.36	-8.63
CCN1N=CC(Cl)=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852851	0	32	0.0	-15.66	290.83	2.42	-13.24
CC1CN(C(=O)C=CC2=CC=C(C(N)=O)O2)S(=O)(=O)C1	REAL250004852852	0	34	0.0	-17.13	303.00	-0.33	-17.46
CCCCC(C(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004852853	0	43	0.0	-10.93	321.72	4.96	-5.97
COC(C(=O)N1CC(C)CS1(=O)=O)C1CCC1	REAL250004852854	0	36	0.0	-13.51	280.23	2.50	-11.01
CC1CN(C(=O)C2CCC3(CC3)CC2)S(=O)(=O)C1	REAL250004852855	0	39	0.0	-21.34	306.24	5.31	-16.03
CC1CN(C(=O)C2CCC3=CC(F)=CC=C32)S(=O)(=O)C1	REAL250004852856	0	36	0.0	-13.23	300.61	5.08	-8.15
CC1CN(C(=O)C2=NN(C)C=C2Cl)S(=O)(=O)C1	REAL250004852857	0	29	0.0	-18.69	263.67	2.25	-16.44
COC1=CC=C(C=CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852858	0	37	0.0	-15.28	311.71	3.82	-11.46
CC1CN(C(=O)C2=C(Cl)SC=C2)S(=O)(=O)C1	REAL250004852859	0	26	0.0	-24.88	247.55	2.70	-22.18
CC(=CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CS1	REAL250004852860	0	33	0.0	-13.63	290.63	4.38	-9.25
CC1CN(C(=O)CCC2=CN(C)N=N2)S(=O)(=O)C1	REAL250004852861	0	34	0.0	-19.86	289.25	1.36	-18.50
CCOCCOCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852862	0	42	0.0	-15.29	343.53	2.13	-13.16
CSC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)O1	REAL250004852863	0	33	0.0	-15.94	285.49	3.27	-12.67
CC(=O)NC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004852864	0	35	0.0	-20.39	295.55	1.85	-18.54
CC1=CC=NN1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852865	0	32	0.0	-16.83	273.00	1.94	-14.89
CC1CN(C(=O)C2=NC=C3C(F)=CC=CN32)S(=O)(=O)C1	REAL250004852866	0	32	0.0	-20.09	277.59	4.81	-15.28
COC1=NOC(CCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852867	0	35	0.0	-14.80	301.89	0.42	-14.38
CC1CN(C(=O)CC2=CC(C3CC3)=NO2)S(=O)(=O)C1	REAL250004852868	0	35	0.0	-16.07	299.65	3.71	-12.36
CC1CN(C(=O)C2=CN=C3SC=CC3=C2)S(=O)(=O)C1	REAL250004852869	0	31	0.0	-16.10	272.53	2.55	-13.55
CC1CN(C(=O)C2=CSC=C2Cl)S(=O)(=O)C1	REAL250004852870	0	26	0.0	-13.94	252.67	2.75	-11.19
CC1CN(C(=O)[C@@H]2C[C@H]2C2CCOCC2)S(=O)(=O)C1	REAL250004852871	0	40	0.0	-13.36	316.76	3.27	-10.09
CCC(CC(=O)N1CC(C)CS1(=O)=O)C(C)(C)C	REAL250004852872	0	43	0.0	-10.59	313.25	4.43	-6.16
CCC1=CC=C(F)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852873	0	35	0.0	-14.41	290.83	4.63	-9.78
COCC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CS1	REAL250004852874	0	33	0.0	-15.08	286.95	2.02	-13.06
CC1CN(C(=O)C2=CC=C3C=CN(C)C3=C2)S(=O)(=O)C1	REAL250004852875	0	36	0.0	-17.47	298.10	5.01	-12.46
CC1CN(C(=O)C2=CN3CCC(C)CC3=N2)S(=O)(=O)C1	REAL250004852876	0	39	0.0	-19.83	311.91	4.99	-14.84
CC1CN(C(=O)CC2CCC(F)(F)CC2)S(=O)(=O)C1	REAL250004852877	0	38	0.0	-12.43	303.52	4.44	-7.99
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852878	0	39	0.0	-13.52	321.02	6.00	-7.52
CC1CN(C(=O)C2=CC=C(C(F)F)O2)S(=O)(=O)C1	REAL250004852879	0	29	0.0	-17.04	262.91	3.57	-13.47
CC1CN(C(=O)C2=C(C(F)F)N=CO2)S(=O)(=O)C1	REAL250004852880	0	28	0.0	-17.46	250.87	0.10	-17.36
CC1=NC=C(C=CC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852881	0	32	0.0	-15.55	289.36	2.51	-13.04
CC1CN(C(=O)C2=CC=NC3=CC=NN32)S(=O)(=O)C1	REAL250004852882	0	31	0.0	-21.01	274.63	1.91	-19.10
CC1CN(C(=O)CC2=CC=C(C(N)=O)N=C2)S(=O)(=O)C1	REAL250004852883	0	35	0.0	-16.88	302.83	-0.88	-17.76
CC1CN(C(=O)C2=CN3CCOCC3=N2)S(=O)(=O)C1	REAL250004852884	0	34	0.0	-20.26	282.02	2.01	-18.25
CCC1=NOC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852885	0	31	0.0	-13.04	258.92	2.10	-10.94
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CO2)S(=O)(=O)C1	REAL250004852886	0	33	0.0	-14.72	284.89	3.60	-11.12
CC1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)S(=O)(=O)C1	REAL250004852887	0	34	0.0	-24.40	279.48	-0.53	-24.93
CCC(NC(C)=O)C(=O)N1CC(C)CS1(=O)=O	REAL250004852888	0	35	0.0	-16.47	281.06	0.16	-16.31
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1F	REAL250004852889	0	32	0.0	-16.45	279.00	4.02	-12.43
CC1=CN2C=C(C(=O)N3CC(C)CS3(=O)=O)N=C2C=C1	REAL250004852890	0	35	0.0	-21.30	295.65	5.38	-15.92
CC1CN(C(=O)C2=CC3=NC=CC=C3S2)S(=O)(=O)C1	REAL250004852891	0	31	0.0	-25.43	276.96	2.83	-22.60
CC1CN(C(=O)C2COC(=O)N2C)S(=O)(=O)C1	REAL250004852892	0	31	0.0	-16.71	255.33	0.57	-16.14
CC1CN(C(=O)C2=NC=C3C=CC=CN32)S(=O)(=O)C1	REAL250004852893	0	32	0.0	-22.02	271.18	4.76	-17.26
CC1CN(C(=O)C2=CC=NN2CC2CCC2)S(=O)(=O)C1	REAL250004852894	0	39	0.0	-14.19	309.94	3.88	-10.31
CC1=CC(C)=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852895	0	32	0.0	-13.99	270.41	4.09	-9.90
CC1CN(C(=O)C2CC2(C)Br)S(=O)(=O)C1	REAL250004852896	0	29	0.0	-11.17	258.49	3.19	-7.98
CC(=CC1CCC(C)CC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852897	0	45	0.0	-11.92	342.33	5.85	-6.07
CC1CN(C(=O)C2=NN(C)C3=CC=CC=C32)S(=O)(=O)C1	REAL250004852898	0	35	0.0	-20.72	295.56	3.82	-16.90
CC1CN(C(=O)C2C(C)OC(C)C2C)S(=O)(=O)C1	REAL250004852899	0	39	0.0	-11.69	299.39	2.48	-9.21
CC1CN(C(=O)CN2CC(=O)N(C)C2=O)S(=O)(=O)C1	REAL250004852900	0	34	0.0	-19.27	295.32	0.96	-18.31
CSC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CO1	REAL250004852901	0	30	0.0	-16.03	267.61	2.45	-13.58
CC1CN(C(=O)C2=COC(C(F)F)=C2)S(=O)(=O)C1	REAL250004852902	0	29	0.0	-17.05	258.15	2.34	-14.71
CC1CN(C(=O)C2CC(C3CC3)C2)S(=O)(=O)C1	REAL250004852903	0	36	0.0	-11.38	289.07	4.59	-6.79
CSCCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852904	0	41	0.0	-12.70	341.75	5.44	-7.26
CC1CN(C(=O)C=CSC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852905	0	34	0.0	-14.89	307.60	5.08	-9.81
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CSC=C2)S(=O)(=O)C1	REAL250004852906	0	33	0.0	-12.82	290.34	4.30	-8.52
CC1CN(C(=O)CC2=C3CCCCN3N=C2)S(=O)(=O)C1	REAL250004852907	0	39	0.0	-16.58	314.76	3.46	-13.12
CC1C(C(=O)N2CC(C)CS2(=O)=O)C1C1CC1	REAL250004852908	0	36	0.0	-12.11	294.54	4.60	-7.51
CC1CN(C(=O)C2CCCC23CC3)S(=O)(=O)C1	REAL250004852909	0	36	0.0	-11.80	281.93	4.14	-7.66
COC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852910	0	35	0.0	-15.61	287.33	1.32	-14.29
CC1CN(C(=O)CC2CC3=CC=CC=C3O2)S(=O)(=O)C1	REAL250004852911	0	37	0.0	-16.32	306.00	4.22	-12.10
COCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852912	0	36	0.0	-17.31	300.03	0.81	-16.50
COC1=CC(C)=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852913	0	39	0.0	-15.83	313.49	3.89	-11.94
CC1CN(C(=O)CC2(C3=CC=CC=C3)CC2)S(=O)(=O)C1	REAL250004852914	0	39	0.0	-12.76	320.27	5.95	-6.81
CC1CN(C(=O)C2CC(C)OC2C)S(=O)(=O)C1	REAL250004852915	0	36	0.0	-11.86	282.02	1.77	-10.09
CC1CN(C(=O)C2CC3CC2C2CC23)S(=O)(=O)C1	REAL250004852916	0	37	0.0	-10.98	268.62	4.34	-6.64
CC1CN(C(=O)C2CC3=CC=C(Cl)C=C32)S(=O)(=O)C1	REAL250004852917	0	33	0.0	-13.30	292.93	5.07	-8.23
CCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004852918	0	35	0.0	-27.65	287.03	2.65	-25.00
CC1CN(C(=O)CC2=CC=C(C#N)N=C2)S(=O)(=O)C1	REAL250004852919	0	32	0.0	-16.23	286.84	2.58	-13.65
CC1CN(C(=O)C2=CN=CC(C(F)F)=C2)S(=O)(=O)C1	REAL250004852920	0	31	0.0	-16.94	273.23	2.39	-14.55
CCOC(C(=O)N1CC(C)CS1(=O)=O)C1CCOC1	REAL250004852921	0	40	0.0	-13.96	310.98	2.16	-11.80
CC(C(=O)N1CC(C)CS1(=O)=O)C(C)C(C)(C)C	REAL250004852922	0	43	0.0	-11.11	305.44	4.07	-7.04
CC1CN(C(=O)C=CCCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852923	0	39	0.0	-14.30	328.42	6.18	-8.12
COC1=CN=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1	REAL250004852924	0	32	0.0	-15.91	273.85	2.05	-13.86
CC1=NN(CC(C)C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852925	0	38	0.0	-16.45	313.60	3.36	-13.09
CC1CN(C(=O)C2=CC=CN(C3CC3)C2=O)S(=O)(=O)C1	REAL250004852926	0	36	0.0	-39.11	299.85	4.29	-34.82
CC1=CN=C(F)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852927	0	31	0.0	-17.22	268.73	2.07	-15.15
CC1=CC(F)=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852928	0	31	0.0	-14.53	264.95	1.93	-12.60
CCOC1CC2(CC2C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852929	0	40	0.0	-13.50	325.61	3.67	-9.83
CC1CN(C(=O)C2=COC(C#N)=C2)S(=O)(=O)C1	REAL250004852930	0	27	0.0	-14.62	243.97	1.73	-12.89
CC1CN(C(=O)C2=CN(C(F)F)N=C2)S(=O)(=O)C1	REAL250004852931	0	29	0.0	-15.79	257.54	1.03	-14.76
CCCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852932	0	35	0.0	-13.60	296.52	4.97	-8.63
CCOCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852933	0	41	0.0	-13.05	331.05	3.46	-9.59
CC1CN(C(=O)C2=NC=C3CCCCN32)S(=O)(=O)C1	REAL250004852934	0	36	0.0	-19.12	288.07	4.31	-14.81
CCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C(C2CC2)=N1	REAL250004852935	0	39	0.0	-15.68	317.50	4.03	-11.65
CC1CN(C(=O)C2CCC23CCOCC3)S(=O)(=O)C1	REAL250004852936	0	40	0.0	-12.74	300.79	2.82	-9.92
CC1CN(C(=O)C2=CN3C=CN=C3N=C2)S(=O)(=O)C1	REAL250004852937	0	31	0.0	-20.09	273.71	4.30	-15.79
CC1CN(C(=O)C2=CC3=NC=CC=C3C=C2)S(=O)(=O)C1	REAL250004852938	0	34	0.0	-21.79	281.97	3.45	-18.34
CCOC(C(=O)N1CC(C)CS1(=O)=O)C1CCCC1	REAL250004852939	0	42	0.0	-10.04	312.20	5.27	-4.77
CC1CC1C1CC1C(=O)N1CC(C)CS1(=O)=O	REAL250004852940	0	36	0.0	-12.26	294.58	4.63	-7.63
CCN1N=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852941	0	35	0.0	-22.45	284.87	2.54	-19.91
CC1CN(C(=O)C2=CN(CC3CC3)N=C2)S(=O)(=O)C1	REAL250004852942	0	36	0.0	-18.12	297.65	3.33	-14.79
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1CCC#N	REAL250004852943	0	36	0.0	-19.72	306.49	2.81	-16.91
CC1CN(C(=O)C2=CN=C3C=CNC3=C2)S(=O)(=O)C1	REAL250004852944	0	32	0.0	-19.67	265.89	1.26	-18.41
CCC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004852945	0	37	0.0	-16.36	308.93	3.82	-12.54
CC1CN(C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)S(=O)(=O)C1	REAL250004852946	0	37	0.0	-14.58	282.01	3.23	-11.35
CSC1=NC=CN=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852947	0	31	0.0	-17.07	273.78	2.04	-15.03
CC1CN(C(=O)C2=CN=C(C3CC3)O2)S(=O)(=O)C1	REAL250004852948	0	32	0.0	-16.26	276.49	1.63	-14.63
CC1=NC=C(CC(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852949	0	31	0.0	-16.86	269.98	-0.37	-17.23
CC1CN(C(=O)CC2CCN(C)C2=O)S(=O)(=O)C1	REAL250004852950	0	36	0.0	-20.23	291.12	3.10	-17.13
CC1=CC(C)=C(CC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852951	0	35	0.0	-13.87	303.82	4.53	-9.34
CC1CN(C(=O)CC2=CC=C(F)C=N2)S(=O)(=O)C1	REAL250004852952	0	31	0.0	-15.22	270.91	2.52	-12.70
CC1CN(C(=O)C=CC2=CC=CC=C2F)S(=O)(=O)C1	REAL250004852953	0	33	0.0	-15.46	287.82	4.56	-10.90
CC1CN(C(=O)C=CC2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004852954	0	33	0.0	-14.05	288.71	4.58	-9.47
CC1=NC(C(C)C)=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852955	0	39	0.0	-14.30	317.09	2.95	-11.35
CC1CN(C(=O)C2=CC=CN3N=CC=C23)S(=O)(=O)C1	REAL250004852956	0	32	0.0	-18.97	279.95	3.01	-15.96
CC1CN(C(=O)C2CCC3=NN=CN3CC2)S(=O)(=O)C1	REAL250004852957	0	38	0.0	-34.50	304.90	5.18	-29.32
CC1CN(C(=O)CC2CCNC2=O)S(=O)(=O)C1	REAL250004852958	0	33	0.0	-20.45	270.04	0.74	-19.71
CC1CN(C(=O)C2CNC(=O)N2C)S(=O)(=O)C1	REAL250004852959	0	32	0.0	-17.44	263.82	-1.20	-18.64
CC1CN(C(=O)C2=CC(=O)N(C)C=N2)S(=O)(=O)C1	REAL250004852960	0	31	0.0	-19.40	265.50	2.89	-16.51
CC1CN(C(=O)C2CN(C)CC(C)O2)S(=O)(=O)C1	REAL250004852961	0	38	0.0	-23.83	300.00	0.74	-23.09
CC1CN(C(=O)C2C3(CC3)C23CC3)S(=O)(=O)C1	REAL250004852962	0	34	0.0	-13.95	287.58	4.75	-9.20
CC1CN(C(=O)C2=C(C(F)F)C=CS2)S(=O)(=O)C1	REAL250004852963	0	29	0.0	-17.59	259.46	3.54	-14.05
CC1CN(C(=O)CC2CCC(C)(C)CO2)S(=O)(=O)C1	REAL250004852964	0	42	0.0	-13.15	321.91	4.09	-9.06
CC1CN(C(=O)CC(C)(C)CC(F)F)S(=O)(=O)C1	REAL250004852965	0	37	0.0	-12.05	288.78	3.69	-8.36
CC1CN(C(=O)C2CCC=CCC2)S(=O)(=O)C1	REAL250004852966	0	36	0.0	-11.30	277.39	4.05	-7.25
CCN1C=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852967	0	36	0.0	-16.84	288.51	4.29	-12.55
CC1CN(C(=O)CN2N=CC3=CC=CN=C32)S(=O)(=O)C1	REAL250004852968	0	34	0.0	-21.97	294.62	2.81	-19.16
CC(C)N1C(=O)CC[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852969	0	39	0.0	-13.88	299.61	2.50	-11.38
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852970	0	35	0.0	-15.16	286.72	2.90	-12.26
CC1CN(C(=O)C=CC2=CSC=C2)S(=O)(=O)C1	REAL250004852971	0	30	0.0	-13.79	270.50	3.55	-10.24
CC1CN(C(=O)CC2=CC=C(Cl)C=N2)S(=O)(=O)C1	REAL250004852972	0	31	0.0	-14.83	281.26	2.94	-11.89
CC1CN(C(=O)C2=COC(C(C)(C)C)=N2)S(=O)(=O)C1	REAL250004852973	0	37	0.0	-15.45	305.52	2.04	-13.41
CC1CN(C(=O)C[C@@H]2C[C@H]2C2CC2)S(=O)(=O)C1	REAL250004852974	0	36	0.0	-11.71	295.68	4.89	-6.82
CC1CN(C(=O)CCC2CC(C)(C)CO2)S(=O)(=O)C1	REAL250004852975	0	42	0.0	-13.37	331.20	3.30	-10.07
CC1CN(C(=O)C23CC(C(C)(C)C)(C2)C3)S(=O)(=O)C1	REAL250004852976	0	42	0.0	-11.65	323.61	5.59	-6.06
CC1CN(C(=O)C2CC3CCC(C2)S3)S(=O)(=O)C1	REAL250004852977	0	37	0.0	-15.22	255.97	3.98	-11.24
CC1CN(C(=O)C2=CSC=C2C(F)F)S(=O)(=O)C1	REAL250004852978	0	29	0.0	-17.90	264.90	3.15	-14.75
CC(C)CN1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852979	0	38	0.0	-17.83	301.19	4.07	-13.76
CC1CN(C(=O)CCCCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852980	0	41	0.0	-13.00	336.95	6.40	-6.60
CC1CN(C(=O)CC2CC(C)(C)CO2)S(=O)(=O)C1	REAL250004852981	0	39	0.0	-14.02	307.55	2.91	-11.11
CC1CN(C(=O)C2CCCC(=O)N2C)S(=O)(=O)C1	REAL250004852982	0	36	0.0	-16.42	284.19	1.59	-14.83
CC1CN(C(=O)CNC(=O)N2CCCC2)S(=O)(=O)C1	REAL250004852983	0	38	0.0	-18.31	310.92	0.70	-17.61
CCN1N=C(C2CC2)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852984	0	39	0.0	-15.74	313.50	3.95	-11.79
CC1=CN2N=CC(C(=O)N3CC(C)CS3(=O)=O)=C2N=C1	REAL250004852985	0	34	0.0	-23.14	287.41	2.77	-20.37
CC1CN(C(=O)CC2CCC3(CCC3)O2)S(=O)(=O)C1	REAL250004852986	0	40	0.0	-14.49	315.23	4.14	-10.35
C=C1CCC(C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852987	0	36	0.0	-21.47	287.30	4.44	-17.03
CC1CN(C(=O)C2CCOC3(CCC3)C2)S(=O)(=O)C1	REAL250004852988	0	40	0.0	-23.32	309.97	3.20	-20.12
CC1CN(C(=O)C2CCC=CCCC2)S(=O)(=O)C1	REAL250004852989	0	39	0.0	-20.11	293.76	4.62	-15.49
CC1CN(C(=O)C2=C3CCCC3=NN2C)S(=O)(=O)C1	REAL250004852990	0	36	0.0	-17.24	297.07	2.77	-14.47
CC1CN(C(=O)C2=CC=NN2C2CC2)S(=O)(=O)C1	REAL250004852991	0	33	0.0	-15.11	271.73	2.58	-12.53
CC1=CN=C(F)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852992	0	31	0.0	-15.17	263.54	2.03	-13.14
CC(C(=O)N1CC(C)CS1(=O)=O)C1CCCO1	REAL250004852993	0	36	0.0	-14.87	283.16	1.85	-13.02
CC1CN(C(=O)C2CC3(C2)CC(F)(F)C3)S(=O)(=O)C1	REAL250004852994	0	36	0.0	-12.82	298.91	4.42	-8.40
CC1=NC(C)=C(CC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852995	0	34	0.0	-15.12	298.81	2.53	-12.59
CC1CN(C(=O)COCC2=CC=CC=N2)S(=O)(=O)C1	REAL250004852996	0	35	0.0	-15.93	298.23	2.81	-13.12
CCN1C=C(Cl)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852997	0	33	0.0	-16.28	284.17	4.08	-12.20
CC1CN(C(=O)C2CCC3=NNC=C3C2C)S(=O)(=O)C1	REAL250004852998	0	39	0.0	-15.00	308.84	2.51	-12.49
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852999	0	38	0.0	-16.68	309.48	3.86	-12.82
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004853000	0	32	0.0	-16.91	276.80	2.62	-14.29
CC1CN(C(=O)C2=NNC3=C2CC(C)CC3)S(=O)(=O)C1	REAL250004853001	0	39	0.0	-18.03	308.95	3.29	-14.74
CC1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)S(=O)(=O)C1	REAL250004853002	0	36	0.0	-33.05	292.66	0.01	-33.04
CC1CN(C(=O)[C@@H]2CC=CC[C@H]2C)S(=O)(=O)C1	REAL250004853003	0	36	0.0	-11.62	280.79	3.91	-7.71
CC1CN(C(=O)C2=NSC3=CC=CC=C32)S(=O)(=O)C1	REAL250004853004	0	31	0.0	-17.41	274.31	3.99	-13.42
CC1CN(C(=O)C[C@@H]2C[C@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004853005	0	39	0.0	-13.40	320.91	6.17	-7.23
CC(=O)C1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853006	0	33	0.0	-19.47	278.87	1.88	-17.59
CC1CN(C(=O)C2C3CCC(=O)C32)S(=O)(=O)C1	REAL250004853007	0	32	0.0	-16.30	268.54	2.73	-13.57
CC1CN(C(=O)C2=NN3CCCC(=O)C3=C2)S(=O)(=O)C1	REAL250004853008	0	35	0.0	-20.75	293.25	2.43	-18.32
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004853009	0	37	0.0	-29.20	300.90	4.57	-24.63
CCN1N=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C1CC1	REAL250004853010	0	39	0.0	-18.20	320.58	4.59	-13.61
COC1=NN(C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853011	0	33	0.0	-18.19	279.33	-1.05	-19.24
CC1CN(C(=O)C2=CC=C3N=CN(C)C3=N2)S(=O)(=O)C1	REAL250004853012	0	34	0.0	-19.57	288.50	4.85	-14.72
CC1=NNC2=C(C(=O)N3CC(C)CS3(=O)=O)C=CC=C12	REAL250004853013	0	35	0.0	-30.21	289.12	2.47	-27.74
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1C#N	REAL250004853014	0	36	0.0	-13.67	299.02	4.51	-9.16
CCOC1C(C)C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853015	0	36	0.0	-14.46	291.54	2.63	-11.83
CC1CN(C(=O)C2CN(S(C)(=O)=O)C2)S(=O)(=O)C1	REAL250004853016	0	34	0.0	-18.93	293.98	-1.61	-20.54
CC1CN(C(=O)C2=CN(C)C(=O)N2C)S(=O)(=O)C1	REAL250004853017	0	33	0.0	-30.94	274.21	2.17	-28.77
CC1CN(C(=O)CCN2C=NN=N2)S(=O)(=O)C1	REAL250004853018	0	30	0.0	-19.55	261.96	1.25	-18.30
COC1=CC=C(CCC(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004853019	0	38	0.0	-14.44	319.51	1.58	-12.86
CC1=CC(C)=C(CC(=O)N2CC(C)CS2(=O)=O)C(=O)N1	REAL250004853020	0	38	0.0	-24.24	313.36	2.13	-22.11
CC1CN(C(=O)C=CC2=CN(C)C=N2)S(=O)(=O)C1	REAL250004853021	0	33	0.0	-22.25	284.93	4.04	-18.21
CC1CN(C(=O)CC2CC=CCC2)S(=O)(=O)C1	REAL250004853022	0	36	0.0	-11.81	284.54	4.22	-7.59
CC1CN(C(=O)C2=C(C(F)F)SC=C2)S(=O)(=O)C1	REAL250004853023	0	29	0.0	-14.39	265.48	3.16	-11.23
CC1=CC(C)=NN1CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004853024	0	41	0.0	-17.48	336.60	3.91	-13.57
CC1CN(C(=O)C2=NC=CC3=CC=CN=C32)S(=O)(=O)C1	REAL250004853025	0	33	0.0	-22.88	279.54	3.36	-19.52
CC(C)C1CC(C(=O)N2CC(C)CS2(=O)=O)CCO1	REAL250004853026	0	42	0.0	-23.74	314.63	2.98	-20.76
CC1CN(C(=O)C2=CC=CC3=C2CCOC3)S(=O)(=O)C1	REAL250004853027	0	37	0.0	-15.96	297.44	3.24	-12.72
CC1CN(C(=O)CC2CCCC2(F)F)S(=O)(=O)C1	REAL250004853028	0	35	0.0	-15.31	283.73	3.76	-11.55
COC1(C(=O)N2CC(C)CS2(=O)=O)CS(=O)(=O)C1	REAL250004853029	0	33	0.0	-16.63	274.62	-1.43	-18.06
CC1CN(C(=O)CC2CCC(C3CC3)O2)S(=O)(=O)C1	REAL250004853030	0	40	0.0	-14.60	319.94	4.39	-10.21
CC1CN(C(=O)C2CC[C@@H]3C[C@@H]3CC2)S(=O)(=O)C1	REAL250004853031	0	39	0.0	-11.37	295.82	4.73	-6.64
CC1=CC=C(C#N)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853032	0	33	0.0	-15.67	284.57	4.19	-11.48
CC1=CC(CC(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004853033	0	31	0.0	-17.99	268.73	2.22	-15.77
COC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CN=C1F	REAL250004853034	0	32	0.0	-15.70	280.53	0.91	-14.79
CC1=CC(Cl)=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853035	0	31	0.0	-15.85	278.86	3.72	-12.13
CC1=NOC(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853036	0	31	0.0	-16.03	269.50	2.22	-13.81
CC1CN(C(=O)C2=CN=C(C3CC3)N=C2N)S(=O)(=O)C1	REAL250004853037	0	36	0.0	-15.19	299.62	1.80	-13.39
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=NN2C)S(=O)(=O)C1	REAL250004853038	0	36	0.0	-15.31	301.64	3.09	-12.22
CC1CN(C(=O)C2=CC3=CC=CN3C=N2)S(=O)(=O)C1	REAL250004853039	0	32	0.0	-17.73	272.39	5.94	-11.79
CC1CN(C(=O)C2=C3C=COC3=C(F)C=C2)S(=O)(=O)C1	REAL250004853040	0	32	0.0	-15.85	278.48	3.64	-12.21
C=CC1(CC(=O)N2CC(C)CS2(=O)=O)CCCCC1	REAL250004853041	0	42	0.0	-10.83	307.44	4.84	-5.99
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004853042	0	35	0.0	-15.63	299.71	3.39	-12.24
CC1CN(C(=O)C2=C3OC=CC3=CC(F)=C2)S(=O)(=O)C1	REAL250004853043	0	32	0.0	-18.16	280.50	3.68	-14.48
CC1=C2C=C(C(=O)N3CC(C)CS3(=O)=O)OC2=CC=C1	REAL250004853044	0	35	0.0	-17.37	295.07	5.32	-12.05
CC(C)N1C=CC(CC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853045	0	38	0.0	-18.60	314.82	3.18	-15.42
CC1CN(C(=O)C2=CN(C3CCC3)N=C2)S(=O)(=O)C1	REAL250004853046	0	36	0.0	-15.64	290.28	2.93	-12.71
CC1CN(C(=O)C2=CC3=NC=CC=C3O2)S(=O)(=O)C1	REAL250004853047	0	31	0.0	-18.46	268.95	2.86	-15.60
CC1CN(C(=O)C2=CC=NN2C2CCC2)S(=O)(=O)C1	REAL250004853048	0	36	0.0	-15.05	287.53	3.17	-11.88
CC1=C(C=CC(=O)N2CC(C)CS2(=O)=O)SC=N1	REAL250004853049	0	32	0.0	-15.53	286.87	2.32	-13.21
CC1CN(C(=O)C=CC2=CC=C(Cl)C=C2)S(=O)(=O)C1	REAL250004853050	0	33	0.0	-13.69	299.03	5.03	-8.66
CC1CN(C(=O)C2=CC=CC3=C2OCC3)S(=O)(=O)C1	REAL250004853051	0	34	0.0	-18.97	282.50	3.13	-15.84
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=C(C(C)(C)C)O1	REAL250004853052	0	41	0.0	-14.98	323.78	4.80	-10.18
CC1=CC(CCC(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004853053	0	34	0.0	-16.30	290.87	2.95	-13.35
CC(C)N1CCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004853054	1	40	0.0	-12.60	297.55	1.69	-10.91
CC1CN(C(=O)C=CC2=CN=CC(F)=C2)S(=O)(=O)C1	REAL250004853055	0	32	0.0	-14.06	283.61	2.81	-11.25
CC[C@@H]1OCC[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004853056	0	36	0.0	-11.67	280.33	2.03	-9.64
CC1=CC=CC=C1C(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853057	0	38	0.0	-23.70	305.60	5.21	-18.49
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NC=N1	REAL250004853058	0	31	0.0	-13.93	267.90	0.91	-13.02
COC1=NC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853059	0	31	0.0	-18.99	267.75	-0.31	-19.30
CC1CN(C(=O)[C@@H]2CSCC(=O)N2)S(=O)(=O)C1	REAL250004853060	0	31	0.0	-14.44	264.68	-0.18	-14.62
CC1CN(C(=O)CC(C)(C)C(F)F)S(=O)(=O)C1	REAL250004853061	0	34	0.0	-11.75	274.19	3.13	-8.62
CC1CN(C(=O)[C@H]2CCC(=O)N2C)S(=O)(=O)C1	REAL250004853062	0	33	0.0	-16.20	272.81	1.47	-14.73
CC1CN(C(=O)C2=CC(C(F)F)=NC=N2)S(=O)(=O)C1	REAL250004853063	0	30	0.0	-14.16	270.29	3.31	-10.85
CC1CN(C(=O)C2=CC=C(C(F)(F)F)O2)S(=O)(=O)C1	REAL250004853064	0	29	0.0	-15.38	269.46	3.72	-11.66
CC1CN(C(=O)C2CCCCC2F)S(=O)(=O)C1	REAL250004853065	0	35	0.0	-13.73	276.67	3.62	-10.11
CC1=CN=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004853066	0	34	0.0	-18.20	287.90	2.71	-15.49
CC1CN(C(=O)CCNC(=O)C=CCl)S(=O)(=O)C1	REAL250004853067	0	33	0.0	-16.37	300.85	0.57	-15.80
CC1CN(C(=O)C2=C3C=COC3=CC=N2)S(=O)(=O)C1	REAL250004853068	0	31	0.0	-18.31	265.75	2.99	-15.32
CCCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(=O)N1	REAL250004853069	0	38	0.0	-19.99	321.51	2.20	-17.79
CCOC1=CC=CC(CC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853070	0	38	0.0	-16.87	318.55	1.98	-14.89
CC1=CN=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004853071	0	34	0.0	-16.08	279.68	3.79	-12.29
CC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(=O)N1	REAL250004853073	0	38	0.0	-23.77	317.07	2.11	-21.66
CC1CN(C(=O)C2=CN=C(F)C(Cl)=C2)S(=O)(=O)C1	REAL250004853074	0	28	0.0	-12.26	258.13	1.73	-10.53
CC1CN(C(=O)C2=CN3CCCCC3=N2)S(=O)(=O)C1	REAL250004853075	0	36	0.0	-19.36	290.03	4.49	-14.87
CC1=NC2=C(C(=O)N3CC(C)CS3(=O)=O)C=CNC2=N1	REAL250004853076	0	34	0.0	-31.50	294.77	1.92	-29.58
CC1=NC2=C(C(=O)N3CC(C)CS3(=O)=O)C=CN=C2N1	REAL250004853076	1	34	0.0	-21.77	288.15	1.99	-19.78
CC1CN(C(=O)C2=CC(C3CC3)=NN2C)S(=O)(=O)C1	REAL250004853077	0	36	0.0	-15.85	291.69	3.09	-12.76
CCC1=C(C)C=C(C(=O)N2CC(C)CS2(=O)=O)C(=O)N1	REAL250004853078	0	38	0.0	-23.79	316.65	1.94	-21.85
CC1CN(C(=O)C2=CC=C(CC3CC3)S2)S(=O)(=O)C1	REAL250004853079	0	36	0.0	-13.71	306.62	5.76	-7.95
CC1CN(C(=O)CC2CCCOCC2)S(=O)(=O)C1	REAL250004853080	0	39	0.0	-12.18	296.48	2.84	-9.34
C=CCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004853081	0	33	0.0	-15.30	279.29	2.30	-13.00
CC1CN(C(=O)C2=CC=CC(C3(C)CC3)=C2)S(=O)(=O)C1	REAL250004853082	0	39	0.0	-24.29	308.85	5.88	-18.41
CC1CN(C(=O)CC2=CN(C)N=N2)S(=O)(=O)C1	REAL250004853083	0	31	0.0	-21.80	267.07	0.62	-21.18
CC1=NOC(CCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853084	0	34	0.0	-15.04	290.89	3.01	-12.03
CC1CN(C(=O)CC2C(C)(C)C2(C)C)S(=O)(=O)C1	REAL250004853085	0	41	0.0	-11.94	315.51	4.68	-7.26
CC1CN(C(=O)C2CC3(C2)CC(C)(C)C3)S(=O)(=O)C1	REAL250004853086	0	42	0.0	-10.86	321.06	5.30	-5.56
CC1CN(C(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)S(=O)(=O)C1	REAL250004853087	0	44	0.0	-10.86	325.58	5.04	-5.82
CC(C)CC(C(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004853088	0	43	0.0	-11.04	318.60	4.72	-6.32
CC1CN(C(=O)C2C3CCC(C3)C2(C)C)S(=O)(=O)C1	REAL250004853089	0	42	0.0	-11.04	301.63	4.72	-6.32
CC1CN(C(=O)CC2=CC=CC(C(N)=O)=C2)S(=O)(=O)C1	REAL250004853090	0	36	0.0	-20.76	307.12	0.81	-19.95
C[C@@H](C(=O)N1CC(C)CS1(=O)=O)N1C=NN=N1	REAL250004853091	0	30	0.0	-30.76	260.64	0.61	-30.15
C=C(F)C1(CC(=O)N2CC(C)CS2(=O)=O)CCC1	REAL250004853092	0	36	0.0	-12.32	290.67	4.06	-8.26
CC1CN(C(=O)C2=CC=C(C#N)C=C2F)S(=O)(=O)C1	REAL250004853093	0	30	0.0	-14.23	271.94	3.66	-10.57
CC1CN(C(=O)C2=CC=NC(C(N)=O)=C2)S(=O)(=O)C1	REAL250004853094	0	32	0.0	-16.71	274.06	-1.71	-18.42
CC1CN(C(=O)C2=CC(C(N)=O)=CC=N2)S(=O)(=O)C1	REAL250004853095	0	32	0.0	-22.28	275.18	-0.65	-22.93
CC1CN(C(=O)COC2(C)CCCC2)S(=O)(=O)C1	REAL250004853096	0	39	0.0	-14.22	304.60	3.91	-10.31
CC1CN(C(=O)C2=CC3=CC=CC=C3C=N2)S(=O)(=O)C1	REAL250004853097	0	34	0.0	-17.09	286.37	4.87	-12.22
CC1CN(C(=O)CCC2CC(F)(F)C2)S(=O)(=O)C1	REAL250004853098	0	35	0.0	-12.78	293.95	4.11	-8.67
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N=C1F	REAL250004853099	0	31	0.0	-17.83	267.02	3.15	-14.68
CC1CN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)S(=O)(=O)C1	REAL250004853100	0	34	0.0	-13.83	274.56	1.84	-11.99
CC1CN(C(=O)CCC2CC2(C)C)S(=O)(=O)C1	REAL250004853101	0	38	0.0	-11.45	304.14	4.57	-6.88
CC1CN(C(=O)COC2=CC=C(F)C=N2)S(=O)(=O)C1	REAL250004853102	0	32	0.0	-15.77	285.35	1.46	-14.31
CC1CN(C(=O)CC2COCC(C)(C)O2)S(=O)(=O)C1	REAL250004853103	0	40	0.0	-14.32	313.50	2.36	-11.96
CC1CN(C(=O)C2CCOC(C)(C)C2)S(=O)(=O)C1	REAL250004853104	0	39	0.0	-23.59	300.01	2.50	-21.09
CC1CN(C(=O)CCCCC(F)(F)F)S(=O)(=O)C1	REAL250004853105	0	34	0.0	-12.64	293.65	3.81	-8.83
CC1CN(C(=O)[C@H]2C[C@@H](OC(F)F)C2)S(=O)(=O)C1	REAL250004853106	0	33	0.0	-13.46	282.91	1.69	-11.77
CC1CN(C(=O)C2=CC=CC(C(C)(C)C)=N2)S(=O)(=O)C1	REAL250004853107	0	40	0.0	-19.68	317.64	4.98	-14.70
COC1CCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004853108	0	36	0.0	-12.47	282.28	1.95	-10.52
CC1CN(C(=O)C2CC3CCCC32)S(=O)(=O)C1	REAL250004853109	0	36	0.0	-11.41	277.01	4.16	-7.25
COC(=O)[C@H]1C[C@@H](C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853110	0	35	0.0	-15.59	290.86	3.04	-12.55
CCC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004853111	0	31	0.0	-16.40	274.22	2.77	-13.63
CC1CN(C(=O)C2CCC3CC3CC2)S(=O)(=O)C1	REAL250004853112	0	39	0.0	-11.21	285.99	4.47	-6.74
CC1CN(C(=O)CC2CCC=CCC2)S(=O)(=O)C1	REAL250004853113	0	39	0.0	-11.09	297.01	4.77	-6.32
CC1CN(C(=O)C2=CCCOCC2)S(=O)(=O)C1	REAL250004853114	0	34	0.0	-13.27	273.29	1.72	-11.55
CC1CN(C(=O)C2=CCCC(C)(C)C2)S(=O)(=O)C1	REAL250004853115	0	39	0.0	-12.05	303.23	4.37	-7.68
CC1CN(C(=O)C=CC2=CC=CN=C2)S(=O)(=O)C1	REAL250004853116	0	32	0.0	-16.44	277.14	2.75	-13.69
CSC1=CC=CC=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004853117	0	36	0.0	-15.68	310.04	4.95	-10.73
CC1CN(C(=O)C2=CC=C(C3CC3)O2)S(=O)(=O)C1	REAL250004853118	0	33	0.0	-15.66	279.55	4.66	-11.00
COC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004853119	0	39	0.0	-14.67	318.83	3.82	-10.85
CC1CN(C(=O)C2=NN(C)C(C(F)F)=C2)S(=O)(=O)C1	REAL250004853120	0	32	0.0	-18.34	278.82	2.29	-16.05
CC1CN(C(=O)C2=CN=C3SCCN23)S(=O)(=O)C1	REAL250004853121	0	31	0.0	-20.53	267.51	2.25	-18.28
CC1CN(C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)S(=O)(=O)C1	REAL250004853122	0	37	0.0	-12.57	285.52	4.70	-7.87
CC1CN(C(=O)C2CC3CC3CC2C)S(=O)(=O)C1	REAL250004853123	0	39	0.0	-11.34	297.93	4.60	-6.74
CC1CN(C(=O)C2=CN(C)C=CC2=O)S(=O)(=O)C1	REAL250004853124	0	32	0.0	-30.38	270.66	2.76	-27.62
CC1CN(C(=O)C2=CC=C3SC=NC3=C2)S(=O)(=O)C1	REAL250004853125	0	31	0.0	-27.98	273.36	2.77	-25.21
CC1CN(C(=O)CC2=NOC(C3CC3)=C2)S(=O)(=O)C1	REAL250004853126	0	35	0.0	-17.10	298.85	3.85	-13.25
CC1CN(C(=O)C=CC2=CC=CC=C2)S(=O)(=O)C1	REAL250004853127	0	33	0.0	-14.15	280.42	4.57	-9.58
CC1CN(C(=O)C=CC2=CC=CC=C2Cl)S(=O)(=O)C1	REAL250004853128	0	33	0.0	-14.91	296.56	4.95	-9.96
CC1CN(C(=O)C=CC2=CC=CC(F)=C2)S(=O)(=O)C1	REAL250004853129	0	33	0.0	-13.50	286.85	4.65	-8.85
COC1=CC(C#N)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853130	0	34	0.0	-15.85	296.07	3.03	-12.82
CC1CN(C(=O)COC2CCCCCC2)S(=O)(=O)C1	REAL250004853131	0	42	0.0	-13.70	319.85	4.59	-9.11
CC1CN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)S(=O)(=O)C1	REAL250004853132	0	39	0.0	-10.81	290.64	4.69	-6.12
CC1CN(C(=O)C2=CC=C(C3(C)CC3)C=C2)S(=O)(=O)C1	REAL250004853133	0	39	0.0	-14.70	307.17	5.59	-9.11
CC1CN(C(=O)C2=CC=C(OC3CC3)C=C2)S(=O)(=O)C1	REAL250004853134	0	37	0.0	-23.46	303.41	4.03	-19.43
CC1CN(C(=O)C2=NC=CC3=NC=NC=C32)S(=O)(=O)C1	REAL250004853135	0	32	0.0	-15.01	271.54	2.75	-12.26
CC1=NOC=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004853136	0	31	0.0	-15.59	267.85	2.06	-13.53
CC1CN(C(=O)CC2=C(Cl)C=NN2C)S(=O)(=O)C1	REAL250004853137	0	32	0.0	-15.23	290.19	2.07	-13.16
CC1CN(C(=O)C2=CN3CCOCC3=C2)S(=O)(=O)C1	REAL250004853138	0	35	0.0	-17.53	282.35	2.16	-15.37
CC1CN(C(=O)CC2CCC3CC3C2)S(=O)(=O)C1	REAL250004853139	0	39	0.0	-11.19	298.59	4.97	-6.22
CC1=NSC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853140	0	28	0.0	-14.57	248.89	1.78	-12.79
CC1CN(C(=O)C2=C3C=CC=CN3C=N2)S(=O)(=O)C1	REAL250004853141	0	32	0.0	-23.56	272.11	5.54	-18.02
CC1=CC=CN2N=C(C(=O)N3CC(C)CS3(=O)=O)C=C12	REAL250004853142	0	35	0.0	-20.89	295.09	4.25	-16.64
CC1CN(C(=O)C2=CN=C3C=NN(C)C3=C2)S(=O)(=O)C1	REAL250004853143	0	34	0.0	-16.32	284.08	1.16	-15.16
CCOCCOCCC(=O)N1CC(C)CS1(=O)=O	REAL250004853144	0	39	0.0	-14.44	322.03	1.36	-13.08
CC1CN(C(=O)COC2(C)CCOCC2)S(=O)(=O)C1	REAL250004853145	0	40	0.0	-14.49	310.81	2.14	-12.35
CC1CN(C(=O)[C@@H]2C[C@H]2C2CCCO2)S(=O)(=O)C1	REAL250004853146	0	37	0.0	-14.08	299.01	2.90	-11.18
CC1=CSC(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853147	0	32	0.0	-13.44	284.43	3.81	-9.63
CC1CN(C(=O)C2CC3(CC3(F)F)C2)S(=O)(=O)C1	REAL250004853148	0	33	0.0	-11.61	282.47	3.90	-7.71
CC1CN(C(=O)C=CC2=NC=CS2)S(=O)(=O)C1	REAL250004853149	0	29	0.0	-16.18	268.04	1.92	-14.26
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004853150	0	36	0.0	-14.46	292.86	3.32	-11.14
COC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CS1	REAL250004853151	0	30	0.0	-27.29	263.41	2.71	-24.58
CC1CN(C(=O)C2C(F)(F)C23CCC3)S(=O)(=O)C1	REAL250004853152	0	33	0.0	-14.28	280.91	3.90	-10.38
COCC1(CC(=O)N2CC(C)CS2(=O)=O)CCCC1	REAL250004853153	0	42	0.0	-11.99	320.83	3.35	-8.64
CC1CN(C(=O)C2=NN3C=CNC(=O)C3=C2)S(=O)(=O)C1	REAL250004853154	0	32	0.0	-24.83	279.87	0.52	-24.31
CC1CN(C(=O)CCC(=O)N(C)C)S(=O)(=O)C1	REAL250004853155	0	35	0.0	-17.45	288.41	1.37	-16.08
CC1CN(C(=O)CCC[N+](=O)[O-])S(=O)(=O)C1	REAL250004853156	0	30	0.0	-15.60	261.62	2.27	-13.33
C[C@H](CC1CCCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853157	0	44	0.0	-10.98	327.84	5.50	-5.48
CC1=CC(COCC(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004853158	0	35	0.0	-16.69	303.22	2.64	-14.05
CCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004853159	0	38	0.0	-15.29	306.04	3.11	-12.18
CCCN1N=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004853160	0	38	0.0	-17.03	307.13	3.08	-13.95
CC1CN(C(=O)COCC(F)(F)F)S(=O)(=O)C1	REAL250004853161	0	29	0.0	-15.83	265.13	1.91	-13.92
CC1CN(C(=O)C2CC3(C2)CC2(CCC2)C3)S(=O)(=O)C1	REAL250004853162	0	43	0.0	-11.24	334.16	6.08	-5.16
CC1CN(C(=O)C2=C3SC=CC3=NC=C2)S(=O)(=O)C1	REAL250004853163	0	31	0.0	-27.19	272.20	2.89	-24.30
CC1CN(C(=O)C2=COC3=C2COC3)S(=O)(=O)C1	REAL250004853164	0	31	0.0	-27.06	262.47	0.73	-26.33
CC1CN(C(=O)C2=CC=C(C3CCC3)N=C2)S(=O)(=O)C1	REAL250004853165	0	38	0.0	-14.38	301.06	3.90	-10.48
CC1CN(C(=O)CN2C=C(C#N)C=N2)S(=O)(=O)C1	REAL250004853166	0	30	0.0	-18.17	272.52	1.92	-16.25
CC1=CN2C=C(C(=O)N3CC(C)CS3(=O)=O)SC2=N1	REAL250004853167	0	32	0.0	-18.10	281.78	4.03	-14.07
CC1CN(C(=O)CCC2=CON=C2)S(=O)(=O)C1	REAL250004853168	0	31	0.0	-14.66	267.45	2.28	-12.38
CC1=CC(C2CC2)=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853169	0	38	0.0	-16.03	308.27	4.03	-12.00
CC1CN(C(=O)C2C3CCOCC32)S(=O)(=O)C1	REAL250004853170	0	34	0.0	-13.01	262.73	3.29	-9.72
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)S(=O)(=O)C1	REAL250004853171	0	35	0.0	-14.38	293.17	3.67	-10.71
CC1=CC=C(C(C)CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004853172	0	41	0.0	-12.15	327.27	6.00	-6.15
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)C=C(C)O1	REAL250004853173	0	35	0.0	-15.21	284.47	3.64	-11.57
CCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)O1	REAL250004853174	0	35	0.0	-15.11	284.47	3.65	-11.46
CC1CN(C(=O)C2=C3C(=CC=C2)N=NN3C)S(=O)(=O)C1	REAL250004853175	0	34	0.0	-16.25	282.14	1.50	-14.75
CC1CN(C(=O)C2(F)CCOC2C)S(=O)(=O)C1	REAL250004853176	0	33	0.0	-12.27	261.67	1.10	-11.17
CC1CN(C(=O)[C@@H]2C[C@H]2C2=NN(C)C=C2)S(=O)(=O)C1	REAL250004853177	0	36	0.0	-18.90	302.94	3.21	-15.69
CC1CN(C(=O)C2=COC3=C2C(=O)NCC3)S(=O)(=O)C1	REAL250004853178	0	34	0.0	-26.42	280.27	1.30	-25.12
COC(C(=O)N1CC(C)CS1(=O)=O)C1CCCOC1	REAL250004853179	0	40	0.0	-13.61	310.32	2.11	-11.50
CC1CN(C(=O)C2=CC=C3C(=C2)C=CN3C)S(=O)(=O)C1	REAL250004853180	0	36	0.0	-18.64	297.08	5.03	-13.61
CC1CN(C(=O)C2=C(F)C=C3OC=CC3=C2)S(=O)(=O)C1	REAL250004853181	0	32	0.0	-16.89	278.49	3.61	-13.28
CCC(C)(C)CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004853182	0	43	0.0	-11.23	323.48	4.83	-6.40
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004853183	0	39	0.0	-13.76	321.46	6.03	-7.73
CCCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)O1	REAL250004853184	0	38	0.0	-14.87	305.97	4.42	-10.45
CC1CN(C(=O)C2=C3C(=CC=N2)C=CN3C)S(=O)(=O)C1	REAL250004853185	0	35	0.0	-21.58	296.34	3.03	-18.55
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)OC=N1	REAL250004853186	0	31	0.0	-16.10	262.60	0.57	-15.53
CC1CN(C(=O)C2=CN=CC(C(C)(C)C)=C2)S(=O)(=O)C1	REAL250004853187	0	40	0.0	-14.67	315.56	3.69	-10.98
CC1CN(C(=O)C2=CC3=NC=CC=C3N=C2)S(=O)(=O)C1	REAL250004853188	0	33	0.0	-26.07	279.06	1.56	-24.51
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N=CS1	REAL250004853189	0	28	0.0	-16.39	247.84	2.14	-14.25
CC1CN(C(=O)C2=CSC3=NC=CN23)S(=O)(=O)C1	REAL250004853190	0	29	0.0	-17.23	269.11	2.76	-14.47
CSC(C(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004853191	0	35	0.0	-12.58	284.60	3.20	-9.38
CC1CN(C(=O)C2=CN=C(C(N)=O)C=N2)S(=O)(=O)C1	REAL250004853192	0	31	0.0	-15.27	271.49	-2.32	-17.59
CC1CN(C(=O)C2=CC(C3CCC3)=NN2C)S(=O)(=O)C1	REAL250004853193	0	39	0.0	-15.48	307.21	3.56	-11.92
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(C)=N1	REAL250004853194	0	34	0.0	-14.55	282.23	2.73	-11.82
CC1CN(C(=O)[C@]2(F)C[C@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004853195	0	36	0.0	-13.67	302.64	5.38	-8.29
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=C(F)C=C1	REAL250004853196	0	35	0.0	-11.39	292.28	4.59	-6.80
CC1CN(C(=O)C2CCCC3=NC=NN32)S(=O)(=O)C1	REAL250004853197	0	35	0.0	-19.50	285.93	3.50	-16.00
CCOC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004853198	0	38	0.0	-16.29	315.94	2.64	-13.65
CCC1=CNC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853199	0	33	0.0	-16.73	267.72	2.46	-14.27
CC1CN(C(=O)C=CC2=CC=C(F)N=C2)S(=O)(=O)C1	REAL250004853200	0	32	0.0	-16.65	283.54	2.69	-13.96
CC1CN(C(=O)C2=CC3=NC=NN3C=C2)S(=O)(=O)C1	REAL250004853201	0	31	0.0	-18.30	274.26	3.62	-14.68
CC1CN(C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)S(=O)(=O)C1	REAL250004853202	0	37	0.0	-24.20	279.93	2.21	-21.99
CC1CN(C(=O)C2=C3C=NN(C)C3=NC=N2)S(=O)(=O)C1	REAL250004853203	0	33	0.0	-15.04	282.56	3.28	-11.76
CC1=CC=C(Cl)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853204	0	32	0.0	-25.46	276.70	4.26	-21.20
CCC(CCOC)C(=O)N1CC(C)CS1(=O)=O	REAL250004853205	0	38	0.0	-12.62	295.43	1.99	-10.63
CC1CN(C(=O)CC2=CC=NN2C)S(=O)(=O)C1	REAL250004853206	0	32	0.0	-15.96	271.31	1.58	-14.38
CC1CN(C(=O)C2=CC=NN2CCF)S(=O)(=O)C1	REAL250004853207	0	32	0.0	-13.47	268.14	1.95	-11.52
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)N=CS1	REAL250004853208	0	31	0.0	-15.30	268.37	2.98	-12.32
CC1CN(C(=O)C2=CN=C3SC=CN23)S(=O)(=O)C1	REAL250004853209	0	29	0.0	-20.03	258.48	2.68	-17.35
CC1=NC=C(CCC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004853210	0	34	0.0	-13.88	299.17	2.83	-11.05
CCCN1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853211	0	35	0.0	-19.20	292.44	3.25	-15.95
CCC(C)N1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853212	0	38	0.0	-14.43	299.80	3.15	-11.28
C[C@H](CC(F)(F)F)C(=O)N1CC(C)CS1(=O)=O	REAL250004853213	0	31	0.0	-19.51	264.55	2.76	-16.75
CCN1C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853214	0	33	0.0	-16.25	267.19	3.55	-12.70
CC1CN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)S(=O)(=O)C1	REAL250004853215	0	33	0.0	-22.85	277.15	3.58	-19.27
CC1CN(C(=O)C2=CC3=C(CCCC3)O2)S(=O)(=O)C1	REAL250004853216	0	36	0.0	-16.66	291.81	5.16	-11.50
CC1CN(C(=O)CN2CCNC(=O)C2)S(=O)(=O)C1	REAL250004853217	0	35	0.0	-18.66	284.72	-2.60	-21.26
CC1CN(C(=O)C2NC(=O)CC2C)S(=O)(=O)C1	REAL250004853218	0	33	0.0	-15.54	265.26	-0.55	-16.09
CCC1CC(C(=O)N2CC(C)CS2(=O)=O)CCC1=O	REAL250004853219	0	40	0.0	-25.64	303.54	3.52	-22.12
CC1CN(C(=O)C2=C3C=COC3=CC=C2F)S(=O)(=O)C1	REAL250004853220	0	32	0.0	-19.31	286.08	3.54	-15.77
CC1CN(C(=O)C2CC3(C2)CCOC3)S(=O)(=O)C1	REAL250004853221	0	37	0.0	-12.25	290.33	2.27	-9.98
CC1CN(C(=O)C2=CC=C3CCCC3=N2)S(=O)(=O)C1	REAL250004853222	0	35	0.0	-16.52	285.18	4.55	-11.97
CC1CN(C(=O)C2=COC3=C2CCCC3)S(=O)(=O)C1	REAL250004853223	0	36	0.0	-16.16	285.49	3.94	-12.22
CCC1(CC)CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853224	0	41	0.0	-10.98	311.65	4.65	-6.33
CC1CN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)S(=O)(=O)C1	REAL250004853225	0	39	0.0	-11.93	299.69	4.53	-7.40
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)S(=O)(=O)C1	REAL250004853226	0	35	0.0	-17.03	293.45	3.62	-13.41
COC1=CC=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853227	0	32	0.0	-18.25	269.15	1.08	-17.17
CC1CN(C(=O)C2=NN3CCNC(=O)C3=C2)S(=O)(=O)C1	REAL250004853228	0	34	0.0	-22.21	287.58	-0.69	-22.90
CC(=O)OCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004853229	0	34	0.0	-15.69	289.55	2.83	-12.86
CC(=O)NC(CC(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853230	0	41	0.0	-17.68	317.12	2.94	-14.74
CC1=C(C)OC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853231	0	37	0.0	-16.58	312.52	0.97	-15.61
CC1CN(C(=O)C2=CC=CC3=C2CNC3=O)S(=O)(=O)C1	REAL250004853232	0	34	0.0	-16.67	286.75	0.70	-15.97
CC1CN(C(=O)C2=CN(C3COC3)N=N2)S(=O)(=O)C1	REAL250004853233	0	33	0.0	-19.94	280.98	-0.71	-20.65
CC1CN(C(=O)C2=NN(CCF)C=C2)S(=O)(=O)C1	REAL250004853234	0	32	0.0	-18.27	277.53	2.63	-15.64
CC1CN(C(=O)CCC2=CC=C(F)N=C2)S(=O)(=O)C1	REAL250004853235	0	34	0.0	-14.91	293.73	3.05	-11.86
CC1=NC=C(CC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004853236	0	31	0.0	-14.80	279.27	2.00	-12.80
CCCC(CC)CC(=O)N1CC(C)CS1(=O)=O	REAL250004853237	0	40	0.0	-11.15	307.74	4.47	-6.68
CC1CN(C(=O)C2=COC3=C2CSC3)S(=O)(=O)C1	REAL250004853238	0	31	0.0	-26.57	272.66	2.89	-23.68
CC1=CC=C2OC=C(C(=O)N3CC(C)CS3(=O)=O)C2=C1	REAL250004853239	0	35	0.0	-16.22	293.18	4.41	-11.81
CC1=CC=C2C(C(=O)N3CC(C)CS3(=O)=O)=COC2=C1	REAL250004853240	0	35	0.0	-27.22	292.74	4.55	-22.67
CC1CN(C(=O)C2C(F)(F)C23CC3)S(=O)(=O)C1	REAL250004853241	0	30	0.0	-14.87	268.07	3.42	-11.45
CC1CN(C(=O)C(F)C2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004853242	0	32	0.0	-13.20	280.00	4.19	-9.01
C=CCOC(=O)NCC(=O)N1CC(C)CS1(=O)=O	REAL250004853243	0	34	0.0	-14.64	295.29	-0.35	-14.99
COCC1=C(C(=O)N2CC(C)CS2(=O)=O)OC=C1	REAL250004853244	0	33	0.0	-15.50	279.44	2.06	-13.44
CC1CN(C(=O)C2=CN(CCCF)N=N2)S(=O)(=O)C1	REAL250004853245	0	34	0.0	-22.50	293.46	2.04	-20.46
CC1CN(C(=O)C2=CC3=C(S2)N(C)N=C3)S(=O)(=O)C1	REAL250004853246	0	32	0.0	-23.82	284.65	2.40	-21.42
CC1CN(C(=O)C2CC3C=CCC(C3)C2)S(=O)(=O)C1	REAL250004853247	0	40	0.0	-21.30	302.57	4.70	-16.60
COC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853248	0	32	0.0	-15.43	268.58	0.74	-14.69
CC1CN(C(=O)C[C@H]2COC(=O)N2)S(=O)(=O)C1	REAL250004853249	0	31	0.0	-18.66	263.72	-1.56	-20.22
CC1=CNC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853250	0	35	0.0	-17.38	295.27	2.11	-15.27
COC(C(=O)N1CC(C)CS1(=O)=O)C1CC(F)(F)C1	REAL250004853251	0	36	0.0	-12.83	295.84	3.65	-9.18
CC1CN(C(=O)COC2CCCOC2)S(=O)(=O)C1	REAL250004853252	0	37	0.0	-14.47	298.59	1.74	-12.73
CC1CN(C(=O)C2CC(C)(C(C)(C)C)C2)S(=O)(=O)C1	REAL250004853253	0	44	0.0	-10.86	316.20	4.80	-6.06
CC1=CC(CCC(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004853254	0	38	0.0	-17.73	316.26	2.99	-14.74
CC1CN(C(=O)C2=NN(C)C(F)=C2)S(=O)(=O)C1	REAL250004853255	0	29	0.0	-15.44	256.09	1.58	-13.86
CC1CN(C(=O)C2C(C)(C)C2(F)F)S(=O)(=O)C1	REAL250004853256	0	32	0.0	-13.69	269.15	3.10	-10.59
CC1CN(C(=O)C2=CC=C3C(=O)NCC3=C2)S(=O)(=O)C1	REAL250004853257	0	34	0.0	-17.49	286.51	0.74	-16.75
CC1CN(C(=O)C2=NC=C(Cl)C=N2)S(=O)(=O)C1	REAL250004853258	0	27	0.0	-15.53	252.86	2.37	-13.16
CC1CN(C(=O)CC2=CC=C(C#N)C=C2F)S(=O)(=O)C1	REAL250004853259	0	33	0.0	-15.82	298.80	4.45	-11.37
CCC(CC(=O)N1CC(C)CS1(=O)=O)C1CC1	REAL250004853260	0	38	0.0	-11.01	297.93	4.47	-6.54
CC1CN(C(=O)C2=CC=C3CCOCC3=C2)S(=O)(=O)C1	REAL250004853261	0	37	0.0	-15.06	297.94	3.35	-11.71
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1F	REAL250004853262	0	34	0.0	-22.92	286.49	3.57	-19.35
CC1CN(C(=O)C2CC3(CC(=O)N3)C2)S(=O)(=O)C1	REAL250004853263	0	34	0.0	-15.50	282.66	-0.80	-16.30
CC1CN(C(=O)C2CCC3=NN=NN3C2)S(=O)(=O)C1	REAL250004853264	0	34	0.0	-26.21	282.89	1.50	-24.71
COCN1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853265	0	33	0.0	-16.94	273.69	-0.43	-17.37
CC1CN(C(=O)CN2N=NN=C2C2CC2)S(=O)(=O)C1	REAL250004853266	0	34	0.0	-19.47	294.34	1.90	-17.57
CCN1C=C(Cl)C(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853267	0	32	0.0	-18.44	284.92	3.10	-15.34
CC1CN(C(=O)C=CC2=CC=NC=N2)S(=O)(=O)C1	REAL250004853268	0	31	0.0	-17.32	272.77	2.86	-14.46
CCC(C(=O)N1CC(C)CS1(=O)=O)C1CCOCC1	REAL250004853269	0	42	0.0	-11.87	317.58	2.94	-8.93
CC1CN(C(=O)[C@H]2C[C@](O)(C#N)C2)S(=O)(=O)C1	REAL250004853270	0	31	0.0	-14.14	268.10	-0.74	-14.88
CC1CN(C(=O)CCC2CCC(=O)NC2)S(=O)(=O)C1	REAL250004853271	0	39	0.0	-16.56	310.51	1.08	-15.48
CC1CN(C(=O)C(F)CC2CCCC2)S(=O)(=O)C1	REAL250004853272	0	38	0.0	-12.76	303.26	4.43	-8.33
CC1CN(C(=O)C2CC3(C2)CCCO3)S(=O)(=O)C1	REAL250004853273	0	37	0.0	-11.52	286.80	2.32	-9.20
CC1CN(C(=O)C2=CC=C3CNC(=O)C3=C2)S(=O)(=O)C1	REAL250004853274	0	34	0.0	-22.09	282.91	0.58	-21.51
COC1C[C@@H]2CC(C(=O)N3CC(C)CS3(=O)=O)C[C@H]12	REAL250004853275	0	40	0.0	-11.69	306.82	3.15	-8.54
CC1=CC2=C(C(=O)N3CC(C)CS3(=O)=O)C=CC=C2O1	REAL250004853276	0	35	0.0	-28.64	289.47	4.51	-24.13
CC1CN(C(=O)[C@H]2CCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004853277	0	36	0.0	-14.32	292.99	5.04	-9.28
CC1CN(C(=O)CC23CCC(CC2)C3(C)C)S(=O)(=O)C1	REAL250004853278	0	45	0.0	-10.92	323.65	5.33	-5.59
CC1CN(C(=O)C2CCC3(CCC3)CC2)S(=O)(=O)C1	REAL250004853279	0	42	0.0	-11.11	314.87	5.18	-5.93
CC1CN(C(=O)C2=C3C=CSC3=CC=C2)S(=O)(=O)C1	REAL250004853280	0	32	0.0	-14.98	279.71	4.55	-10.43
CC1CN(C(=O)C2=CC=C3C=CSC3=C2)S(=O)(=O)C1	REAL250004853281	0	32	0.0	-14.72	281.21	4.63	-10.09
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(C)=N1	REAL250004853282	0	35	0.0	-17.14	289.20	0.49	-16.65
COCCC(C)(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004853283	0	41	0.0	-11.62	312.12	2.53	-9.09
CCSC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853284	0	32	0.0	-13.48	269.88	3.06	-10.42
CC1CN(C(=O)CC2COCCO2)S(=O)(=O)C1	REAL250004853285	0	34	0.0	-14.66	276.01	1.05	-13.61
CC1CN(C(=O)CC(C)(C)C(C)(F)F)S(=O)(=O)C1	REAL250004853286	0	37	0.0	-12.73	287.97	3.53	-9.20
CCC1(C)CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853287	0	38	0.0	-11.05	291.75	4.16	-6.89
CC1CN(C(=O)CCC=CBr)S(=O)(=O)C1	REAL250004853288	0	29	0.0	-11.39	266.81	3.13	-8.26
CC(CC(=O)N1CC(C)CS1(=O)=O)C(F)F	REAL250004853289	0	31	0.0	-12.47	260.66	2.68	-9.79
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)C=N1	REAL250004853290	0	34	0.0	-14.48	278.60	2.70	-11.78
CC1=CC(F)=CC(C(C)C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853291	0	38	0.0	-27.24	316.64	5.09	-22.15
CC1CN(C(=O)C2CCCC3=CC=NN32)S(=O)(=O)C1	REAL250004853292	0	36	0.0	-19.01	291.14	2.80	-16.21
CC1CN(C(=O)C2=CN=C3CCCC3=C2)S(=O)(=O)C1	REAL250004853293	0	35	0.0	-16.14	280.83	3.22	-12.92
CC1=NC(C2CC2)=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853294	0	37	0.0	-14.85	306.16	3.43	-11.42
CC1CN(C(=O)CC2OCCC2(C)C)S(=O)(=O)C1	REAL250004853295	0	39	0.0	-14.28	302.72	2.97	-11.31
CC1=NN=C(CCC(=O)N2CC(C)CS2(=O)=O)N1C	REAL250004853296	0	37	0.0	-21.31	309.36	3.67	-17.64
CCC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004853297	0	36	0.0	-15.00	297.22	2.38	-12.62
CC1CN(C(=O)[C@@H]2CO[C@@H]3CCCC[C@@H]32)S(=O)(=O)C1	REAL250004853298	0	40	0.0	-12.21	300.31	2.74	-9.47
CC1CN(C(=O)[C@@H]2CC[C@H]3[C@@H](C2)C3(F)F)S(=O)(=O)C1	REAL250004853299	0	36	0.0	-26.16	291.35	4.70	-21.46
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NC(C)=N1	REAL250004853300	0	33	0.0	-15.42	279.12	2.96	-12.46
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NS1	REAL250004853301	0	28	0.0	-14.29	250.80	1.66	-12.63
CC1CN(C(=O)C2=NNC3=C2COC3(C)C)S(=O)(=O)C1	REAL250004853302	0	37	0.0	-16.47	303.27	0.97	-15.50
CC1CN(C(=O)C2=C3COC(C)(C)C3=NN2)S(=O)(=O)C1	REAL250004853302	1	37	0.0	-15.98	300.45	0.81	-15.17
CC1CN(C(=O)C=CC2=CN=CC=N2)S(=O)(=O)C1	REAL250004853303	0	31	0.0	-17.32	272.64	1.20	-16.12
CC1CN(C(=O)C2=CN(C3CCCC3)N=C2)S(=O)(=O)C1	REAL250004853304	0	39	0.0	-16.78	307.68	3.55	-13.23
CCCC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004853305	0	34	0.0	-16.17	295.72	3.54	-12.63
CC1=NN(C)C(C(=O)N2CC(C)CS2(=O)=O)=C1Cl	REAL250004853306	0	32	0.0	-14.72	290.42	2.01	-12.71
CC1CN(C(=O)C2=CN=C(F)C(F)=C2)S(=O)(=O)C1	REAL250004853307	0	28	0.0	-12.75	248.23	1.29	-11.46
COC(=O)C(OC)C(=O)N1CC(C)CS1(=O)=O	REAL250004853308	0	32	0.0	-16.79	273.88	2.23	-14.56
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853309	0	35	0.0	-17.08	286.31	3.73	-13.35
CC1CN(C(=O)[C@@H]2CCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004853310	0	36	0.0	-14.10	294.47	5.02	-9.08
COC1=CC=NC(C(=O)N2CC(C)CS2(=O)=O)=C1F	REAL250004853311	0	32	0.0	-19.12	274.42	1.98	-17.14
CC1CN(C(=O)C2=NN(CC#N)C=C2)S(=O)(=O)C1	REAL250004853312	0	30	0.0	-26.85	270.36	2.22	-24.63
CC1CN(C(=O)C2=CC=C3CCOC3=C2)S(=O)(=O)C1	REAL250004853313	0	34	0.0	-18.96	276.61	2.95	-16.01
CC1CN(C(=O)CC2C[C@@H]3COC[C@H]23)S(=O)(=O)C1	REAL250004853314	0	37	0.0	-12.91	292.11	2.40	-10.51
CC1CN(C(=O)CN2N=NC(C3CC3)=N2)S(=O)(=O)C1	REAL250004853315	0	34	0.0	-17.40	294.78	1.58	-15.82
CC1=CC(=O)N(CCC(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004853316	0	37	0.0	-20.97	314.40	3.44	-17.53
CCN1C=NC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853317	0	31	0.0	-22.33	265.73	3.51	-18.82
CC1CN(C(=O)C2=CC=NN2CC#N)S(=O)(=O)C1	REAL250004853318	0	30	0.0	-16.69	261.22	1.57	-15.12
CC(C)CC(F)C(=O)N1CC(C)CS1(=O)=O	REAL250004853319	0	34	0.0	-12.95	278.04	3.10	-9.85
C=C(Cl)CCC(=O)N1CC(C)CS1(=O)=O	REAL250004853320	0	29	0.0	-12.05	262.36	2.95	-9.10
CC(CC1CCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853321	0	38	0.0	-21.37	296.02	4.71	-16.66
CC1CN(C(=O)CCCC2CCC2)S(=O)(=O)C1	REAL250004853322	0	38	0.0	-11.75	303.77	4.68	-7.07
CC(CN1C=CN=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853324	0	35	0.0	-14.30	287.82	3.80	-10.50
CC1CN(C(=O)C=CCOC2=CC=CC=C2)S(=O)(=O)C1	REAL250004853325	0	37	0.0	-15.19	315.49	4.20	-10.99
CC1CN(C(=O)C2=CN=C3OC=CC3=C2)S(=O)(=O)C1	REAL250004853326	0	31	0.0	-20.50	262.35	0.32	-20.18
C=CCC(C)(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004853327	0	38	0.0	-10.69	293.37	4.07	-6.62
CC1CN(C(=O)[C@H]2C[C@@H](OC(C)(C)C)C2)S(=O)(=O)C1	REAL250004853328	0	42	0.0	-12.80	327.96	3.49	-9.31
CCC(CC(=O)N1CC(C)CS1(=O)=O)C1CCC1	REAL250004853329	0	41	0.0	-11.00	311.51	4.92	-6.08
CC1=NC=CC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004853330	0	35	0.0	-15.14	295.02	3.26	-11.88
CC1=CN=CC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004853331	0	35	0.0	-14.49	293.30	3.35	-11.14
CC(=CC1=CC=CS1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853332	0	33	0.0	-13.27	287.33	3.73	-9.54
CC1CN(C(=O)C2CC3CCC(C3)C2)S(=O)(=O)C1	REAL250004853333	0	39	0.0	-10.23	259.72	4.27	-5.96
CC1CN(C(=O)C2CC(=O)C2(C)C)S(=O)(=O)C1	REAL250004853334	0	34	0.0	-12.23	274.53	2.48	-9.75
CCCC1=C(C(=O)N2CC(C)CS2(=O)=O)OC=N1	REAL250004853335	0	34	0.0	-15.95	284.10	1.35	-14.60
CC1=CC=C(C)C(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853336	0	34	0.0	-18.85	287.91	2.37	-16.48
CC1CN(C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)S(=O)(=O)C1	REAL250004853337	0	35	0.0	-15.66	285.22	1.75	-13.91
CCCC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004853338	0	41	0.0	-13.35	336.93	6.25	-7.10
CC(C)N1C=CC(C(=O)N2CC(C)CS2(=O)=O)=CC1=O	REAL250004853339	0	38	0.0	-35.26	302.86	3.71	-31.55
C=CC1(CC(=O)N2CC(C)CS2(=O)=O)CCOCC1	REAL250004853340	0	40	0.0	-11.91	300.71	2.46	-9.45
CC(=CC1=CC=C(F)C=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853341	0	36	0.0	-12.97	306.78	5.02	-7.95
CC1CN(C(=O)C2=CC=C(C(=O)CF)C=C2)S(=O)(=O)C1	REAL250004853342	0	34	0.0	-33.83	291.51	3.73	-30.10
CC1CN(C(=O)C2=C3C=CNC3=CN=C2)S(=O)(=O)C1	REAL250004853343	0	32	0.0	-20.97	271.35	1.42	-19.55
CC1CN(C(=O)CC2CCCC(C#N)C2)S(=O)(=O)C1	REAL250004853344	0	39	0.0	-14.21	311.05	4.63	-9.58
CC1CN(C(=O)CC2CCN3C=NC=C3C2)S(=O)(=O)C1	REAL250004853345	0	39	0.0	-17.08	309.66	5.00	-12.08
CC1CN(C(=O)CCC2=NC=C(F)C=N2)S(=O)(=O)C1	REAL250004853346	0	33	0.0	-13.96	288.83	2.15	-11.81
CC1CN(C(=O)C2=CN=CC3=C2CCCC3)S(=O)(=O)C1	REAL250004853347	0	38	0.0	-21.52	295.05	3.75	-17.77
CC1=CC=CN2N=CC(C(=O)N3CC(C)CS3(=O)=O)=C12	REAL250004853348	0	35	0.0	-20.15	290.77	3.49	-16.66
CC1CN(C(=O)C2=CC=CC3=CN=NN32)S(=O)(=O)C1	REAL250004853349	0	31	0.0	-24.59	273.62	1.55	-23.04
CC1=C2N=C(C(=O)N3CC(C)CS3(=O)=O)C=CN2N=C1	REAL250004853350	0	34	0.0	-18.36	289.70	4.00	-14.36
CC1CN(C(=O)C2=C3SN=CC3=CC=C2)S(=O)(=O)C1	REAL250004853351	0	31	0.0	-19.25	277.14	3.41	-15.84
CC1CN(C(=O)C2=CC=C(C(F)F)C=N2)S(=O)(=O)C1	REAL250004853352	0	31	0.0	-16.15	272.82	3.49	-12.66
CC1=CC=CN=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004853353	0	35	0.0	-17.79	295.43	3.58	-14.21
CCC1=CSC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853354	0	32	0.0	-13.10	272.44	3.64	-9.46
CC(C)C1CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853355	0	38	0.0	-11.40	297.95	4.31	-7.09
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NNC1=O	REAL250004853356	0	31	0.0	-14.96	265.25	0.13	-14.83
CC1CN(C(=O)C2=C3C=CC=CN3N=N2)S(=O)(=O)C1	REAL250004853357	0	31	0.0	-26.16	267.51	2.25	-23.91
CC1CN(C(=O)CC2CCC(C)C(C)C2)S(=O)(=O)C1	REAL250004853358	0	44	0.0	-11.27	319.99	5.04	-6.23
CC1CN(C(=O)C2=NC=CC3=NC=CC=C32)S(=O)(=O)C1	REAL250004853359	0	33	0.0	-17.13	276.53	3.00	-14.13
CC1CN(C(=O)CC2=CN=CN=C2)S(=O)(=O)C1	REAL250004853360	0	30	0.0	-14.88	262.18	2.04	-12.84
CC1CN(C(=O)C=CC2=CC=CC=C2)S(=O)(=O)C1	REAL250004853361	0	33	0.0	-14.15	280.42	4.57	-9.58
CC1CN(C(=O)C2=CSC3=CN=CN32)S(=O)(=O)C1	REAL250004853362	0	29	0.0	-15.39	268.81	3.37	-12.02
CC1CN(C(=O)C2CCCC3=C2N(C)N=N3)S(=O)(=O)C1	REAL250004853363	0	38	0.0	-17.23	304.22	1.75	-15.48
CC(C)C1=C(F)C(C(=O)N2CC(C)CS2(=O)=O)=CC=C1	REAL250004853364	0	38	0.0	-16.73	311.27	5.19	-11.54
CC(C)C1=CC=C(F)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853365	0	38	0.0	-15.95	312.63	5.22	-10.73
CC1=NC(C#N)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853366	0	32	0.0	-13.40	279.35	2.31	-11.09
CC1CN(C(=O)C2=CN=C(C(C)(C)C)O2)S(=O)(=O)C1	REAL250004853367	0	37	0.0	-24.85	304.37	0.95	-23.90
CC1CN(C(=O)C2=CC3=CC=CC=C3C2)S(=O)(=O)C1	REAL250004853368	0	34	0.0	-23.54	281.46	5.30	-18.24
CC1CN(C(=O)C2=CN=CN(C)C2=O)S(=O)(=O)C1	REAL250004853369	0	31	0.0	-34.95	272.79	2.05	-32.90
C=CCCC(CC(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853370	0	44	0.0	-21.58	331.40	5.39	-16.19
C=CCC(CC(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853371	0	41	0.0	-22.41	318.41	4.84	-17.57
CC1CN(C(=O)C2=CN=C3N=CC=CN23)S(=O)(=O)C1	REAL250004853372	0	31	0.0	-23.97	261.18	4.06	-19.91
C#CC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853373	0	31	0.0	-17.96	267.95	4.27	-13.69
C[C@@H](C(=O)N1CC(C)CS1(=O)=O)C1=CC=C(F)C=C1	REAL250004853374	0	35	0.0	-11.86	289.45	4.70	-7.16
CC1CN(C(=O)[C@H]2C[C@@H](C3=CC=CC=C3)C2)S(=O)(=O)C1	REAL250004853375	0	39	0.0	-12.61	312.82	5.87	-6.74
CC1CN(C(=O)C2CC3(CC3F)C2)S(=O)(=O)C1	REAL250004853376	0	33	0.0	-13.00	276.47	3.85	-9.15
CC1CN(C(=O)C2=NN3CC(F)CC3=C2)S(=O)(=O)C1	REAL250004853377	0	33	0.0	-19.42	279.94	2.56	-16.86
COC1=CC=CC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853378	0	38	0.0	-15.72	320.34	1.60	-14.12
CC1CN(C(=O)C2=NN(C)C3=C2COCC3)S(=O)(=O)C1	REAL250004853379	0	37	0.0	-20.59	301.67	1.62	-18.97
CC1=CC=CC([C@@H](C)C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853380	0	38	0.0	-23.26	309.05	5.38	-17.88
COC1=CC(C)=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004853381	0	35	0.0	-14.76	290.68	0.50	-14.26
CC1CN(C(=O)C[C@@H]2CC=CCC2)S(=O)(=O)C1	REAL250004853382	0	36	0.0	-11.56	283.02	4.26	-7.30
CC1CN(C(=O)C2=CC3=C(C=CS3)N2C)S(=O)(=O)C1	REAL250004853383	0	33	0.0	-17.46	282.13	3.81	-13.65
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1C1CCC1	REAL250004853384	0	39	0.0	-17.37	311.05	3.66	-13.71
COCCOCC=CC(=O)N1CC(C)CS1(=O)=O	REAL250004853385	0	37	0.0	-16.26	314.82	0.89	-15.37
CC1=CCC(C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004853386	0	36	0.0	-20.72	287.10	4.26	-16.46
CC[C@H](CC(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004853387	0	40	0.0	-10.96	299.23	4.09	-6.87
CC1=C(CC(=O)N2CC(C)CS2(=O)=O)SC=C1	REAL250004853388	0	32	0.0	-13.53	281.94	3.72	-9.81
CCC(C(=O)N1CC(C)CS1(=O)=O)N1C=NC=N1	REAL250004853389	0	34	0.0	-14.83	286.45	3.58	-11.25
CC1=NN(CC(=O)N2CC(C)CS2(=O)=O)C(C)=C1C	REAL250004853390	0	38	0.0	-18.30	312.63	3.08	-15.22
CC(=O)C1=NC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004853391	0	30	0.0	-22.76	275.75	2.00	-20.76
CC1CN(C(=O)C=CC2CCCO2)S(=O)(=O)C1	REAL250004853392	0	34	0.0	-14.35	280.67	1.94	-12.41
CC1CN(C(=O)C2=CN3N=CC=C3C=C2)S(=O)(=O)C1	REAL250004853393	0	32	0.0	-17.82	279.46	2.96	-14.86
CC1CN(C(=O)C2CCCC3=NN=CN32)S(=O)(=O)C1	REAL250004853394	0	35	0.0	-18.62	284.37	3.99	-14.63
CC1CN(C(=O)CC2CCCC(C)(C)O2)S(=O)(=O)C1	REAL250004853395	0	42	0.0	-13.38	319.87	4.16	-9.22
CCN1C(=O)CCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004853396	0	36	0.0	-16.17	294.84	2.38	-13.79
CC1CN(C(=O)C2=CC=NC3=C2CCC3)S(=O)(=O)C1	REAL250004853397	0	35	0.0	-24.13	280.76	3.20	-20.93
COC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CN=C1	REAL250004853398	0	35	0.0	-15.40	290.87	2.42	-12.98
CC1=CC(CCC(=O)N2CC(C)CS2(=O)=O)=CC(C)=N1	REAL250004853399	0	40	0.0	-14.68	332.03	4.29	-10.39
CC1CN(C(=O)CCC2=CC=CC(=O)N2)S(=O)(=O)C1	REAL250004853400	0	35	0.0	-19.40	298.59	1.63	-17.77
CC1=NN(C2CCC2)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853401	0	39	0.0	-26.69	311.11	3.53	-23.16
CCC1=C(C)SC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853402	0	35	0.0	-14.12	296.91	4.39	-9.73
CC1CN(C(=O)C2CCOC(=O)CC2)S(=O)(=O)C1	REAL250004853403	0	35	0.0	-31.91	283.54	3.09	-28.82
CC1CN(C(=O)CCCCCF)S(=O)(=O)C1	REAL250004853404	0	34	0.0	-12.93	282.11	3.56	-9.37
CCN1N=NC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004853405	0	34	0.0	-21.14	282.35	1.56	-19.58
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CN(C)C1=O	REAL250004853406	0	35	0.0	-25.02	287.17	2.58	-22.44
CC1CN(C(=O)CC2CCCC(F)(F)C2)S(=O)(=O)C1	REAL250004853407	0	38	0.0	-14.26	303.55	4.43	-9.83
CC1=NN=NN1CC(=O)N1CC(C)CS1(=O)=O	REAL250004853408	0	30	0.0	-19.43	261.88	0.44	-18.99
CC1CN(C(=O)CC2CC(C(F)F)C2)S(=O)(=O)C1	REAL250004853409	0	35	0.0	-13.10	294.30	4.01	-9.09
CC1=CC(Cl)=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004853410	0	29	0.0	-23.63	270.39	3.82	-19.81
CC1CN(C(=O)CC2=CN=NN2C)S(=O)(=O)C1	REAL250004853411	0	31	0.0	-18.15	266.92	0.35	-17.80
CC1CN(C(=O)C2=CC(Cl)=NC=C2C#N)S(=O)(=O)C1	REAL250004853412	0	29	0.0	-13.72	276.26	2.18	-11.54
CC1CN(C(=O)C2=CC=CC3=C2C(=O)NC3)S(=O)(=O)C1	REAL250004853413	0	34	0.0	-26.45	286.49	1.27	-25.18
CC1CN(C(=O)C2=CC=C(CC3CC3)C=C2)S(=O)(=O)C1	REAL250004853414	0	39	0.0	-23.37	316.90	6.41	-16.96
CC1CN(C(=O)C2=NC=C(F)C=N2)S(=O)(=O)C1	REAL250004853415	0	27	0.0	-15.69	242.49	1.95	-13.74
CC1CN(C(=O)C2=CN=C3CCCCC3=C2)S(=O)(=O)C1	REAL250004853416	0	38	0.0	-14.38	301.14	3.97	-10.41
CC1CN(C(=O)C2=CC=NN2CC2CC2)S(=O)(=O)C1	REAL250004853417	0	36	0.0	-14.60	293.21	3.40	-11.20
CC1CN(C(=O)C2CCOCC2(C)C)S(=O)(=O)C1	REAL250004853418	0	39	0.0	-11.66	291.46	2.13	-9.53
CC1CN(C(=O)C2=CC=CC3=NN=CN32)S(=O)(=O)C1	REAL250004853419	0	31	0.0	-20.28	273.07	4.14	-16.14
CC1CN(C(=O)C2=C(C(F)F)C=NN2C)S(=O)(=O)C1	REAL250004853420	0	32	0.0	-17.12	283.52	1.91	-15.21
CC1=NN(C2CCC2)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853421	0	39	0.0	-15.09	309.33	3.76	-11.33
CC1CN(C(=O)C2CCC(F)(F)CO2)S(=O)(=O)C1	REAL250004853422	0	33	0.0	-14.75	272.25	2.68	-12.07
CC1CN(C(=O)CC2OCCCC2(C)C)S(=O)(=O)C1	REAL250004853423	0	42	0.0	-13.31	316.26	3.78	-9.53
CC1CN(C(=O)CCC2COC(C)(C)O2)S(=O)(=O)C1	REAL250004853424	0	40	0.0	-13.87	324.18	2.20	-11.67
CC1=NN(CC(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004853425	0	30	0.0	-17.64	264.86	0.04	-17.60
CC1CN(C(=O)C2=CC=C3C=COC3=C2)S(=O)(=O)C1	REAL250004853426	0	32	0.0	-19.02	267.99	3.42	-15.60
CC1=C(C)NC(=O)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853427	0	35	0.0	-24.91	295.65	1.24	-23.67
CCN1N=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004853428	0	35	0.0	-18.64	290.48	3.11	-15.53
CC1CN(C(=O)CC2CC3CC3C2)S(=O)(=O)C1	REAL250004853429	0	36	0.0	-11.74	286.33	4.44	-7.30
CCCN1C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853430	0	36	0.0	-16.11	288.32	4.31	-11.80
CC1CN(C(=O)CC2=CN(C(C)(C)C)N=C2)S(=O)(=O)C1	REAL250004853431	0	41	0.0	-16.24	335.34	3.84	-12.40
CC1CN(C(=O)C2=CN3N=NC=C3C=C2)S(=O)(=O)C1	REAL250004853432	0	31	0.0	-19.49	274.15	1.66	-17.83
CC1CN(C(=O)CCNC2=CN=CN=C2)S(=O)(=O)C1	REAL250004853433	0	35	0.0	-14.57	295.95	1.06	-13.51
CC1CN(C(=O)CC2CC3(CCC3)C2)S(=O)(=O)C1	REAL250004853434	0	39	0.0	-11.40	307.79	5.01	-6.39
CC1CN(C(=O)C2CCCC(F)(F)CC2)S(=O)(=O)C1	REAL250004853435	0	38	0.0	-12.99	293.58	4.01	-8.98
CC1CN(C(=O)C2CCC3=CC=NN3C2)S(=O)(=O)C1	REAL250004853436	0	36	0.0	-16.26	284.61	2.59	-13.67
CC1CN(C(=O)C2=C3C=NSC3=CC=C2)S(=O)(=O)C1	REAL250004853437	0	31	0.0	-28.93	270.42	3.10	-25.83
CC1CN(C(=O)COC2=CN(C)N=C2)S(=O)(=O)C1	REAL250004853438	0	33	0.0	-17.98	286.27	1.75	-16.23
CC1CN(C(=O)C=CC2=CC=NC=C2)S(=O)(=O)C1	REAL250004853439	0	32	0.0	-14.53	275.45	2.83	-11.70
CC1CN(C(=O)C2=C3C(=O)NCCN3N=C2)S(=O)(=O)C1	REAL250004853440	0	34	0.0	-34.38	281.36	-0.01	-34.39
CC1CN(C(=O)C2CC(=O)CC23CCC3)S(=O)(=O)C1	REAL250004853441	0	38	0.0	-12.69	293.79	3.71	-8.98
CC1CN(C(=O)C2CC3=CC=CN=C3C2)S(=O)(=O)C1	REAL250004853442	0	35	0.0	-23.62	289.59	3.51	-20.11
CC1=CN2C(C(=O)N3CC(C)CS3(=O)=O)=CN=C2S1	REAL250004853443	0	32	0.0	-19.58	279.34	3.48	-16.10
CC1CN(C(=O)C2=CC(C(C)(C)C)=CC=N2)S(=O)(=O)C1	REAL250004853444	0	40	0.0	-15.03	317.06	4.90	-10.13
CC(C(=O)N1CC(C)CS1(=O)=O)C1CCOC1	REAL250004853445	0	36	0.0	-12.38	284.71	1.59	-10.79
CC1CN(C(=O)C2COC3COCC32)S(=O)(=O)C1	REAL250004853446	0	35	0.0	-12.24	273.45	-0.15	-12.39
CC1CN(C(=O)C2CCC3(CC(=O)C3)CC2)S(=O)(=O)C1	REAL250004853447	0	41	0.0	-26.26	322.11	4.78	-21.48
CC1=CC=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853448	0	31	0.0	-15.96	261.75	3.24	-12.72
CC1CN(C(=O)CC2OCCC2C)S(=O)(=O)C1	REAL250004853449	0	36	0.0	-13.93	281.51	2.51	-11.42
CC1CN(C(=O)C2=CN=CC(C(C)(C)C)=C2)S(=O)(=O)C1	REAL250004853450	0	40	0.0	-14.67	315.56	3.69	-10.98
COC1CC(CC(=O)N2CC(C)CS2(=O)=O)C1(C)C	REAL250004853451	0	42	0.0	-12.92	327.33	3.28	-9.64
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004853452	0	32	0.0	-18.84	268.67	2.25	-16.59
CC1CN(C(=O)C2CCC3(CC3(F)F)C2)S(=O)(=O)C1	REAL250004853453	0	36	0.0	-13.17	298.20	4.36	-8.81
CC1CN(C(=O)C2CCCC3C2C3(F)F)S(=O)(=O)C1	REAL250004853454	0	36	0.0	-14.41	281.65	4.20	-10.21
C=C1CC2(C1)CC(C(=O)N1CC(C)CS1(=O)=O)C2	REAL250004853455	0	37	0.0	-11.25	296.64	4.82	-6.43
CC1CN(C(=O)C2=NNC(C3CCCC3)=C2)S(=O)(=O)C1	REAL250004853456	0	39	0.0	-16.17	312.39	3.50	-12.67
CC1CN(C(=O)C2=CC(C3CCCC3)=NN2)S(=O)(=O)C1	REAL250004853456	1	39	0.0	-14.74	307.07	3.25	-11.49
CC1CN(C(=O)C2CCC3C2C3(F)F)S(=O)(=O)C1	REAL250004853457	0	33	0.0	-13.66	275.02	3.78	-9.88
CC1CN(C(=O)CN2N=NC3=CC=CC=C32)S(=O)(=O)C1	REAL250004853458	0	34	0.0	-19.81	294.36	2.11	-17.70
CC1=C(Cl)C=NN1CC(=O)N1CC(C)CS1(=O)=O	REAL250004853459	0	32	0.0	-15.34	289.35	2.41	-12.93
CC1CN(C(=O)C2=C3N=NN(C)C3=CC=C2)S(=O)(=O)C1	REAL250004853460	0	34	0.0	-24.62	288.91	1.78	-22.84
CC1CN(C(=O)C2=CN=C3OCCCC3=C2)S(=O)(=O)C1	REAL250004853461	0	36	0.0	-16.23	291.94	0.82	-15.41
CC1CN(C(=O)CC23CCC(CC2)C3)S(=O)(=O)C1	REAL250004853462	0	39	0.0	-11.31	294.49	4.66	-6.65
CC1CN(C(=O)C2CC=CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004853463	0	37	0.0	-13.96	300.43	5.52	-8.44
CCCOCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004853464	0	38	0.0	-12.91	309.55	2.70	-10.21
CC1CN(C(=O)C2=CN3C=NN=C3C=N2)S(=O)(=O)C1	REAL250004853465	0	30	0.0	-17.56	261.04	3.86	-13.70
CC1CN(C(=O)C2=CC=CC3=NC=CC=C23)S(=O)(=O)C1	REAL250004853466	0	34	0.0	-17.02	284.74	3.56	-13.46
CC1=CC2=C(OCC2)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853467	0	37	0.0	-18.67	302.96	3.74	-14.93
CC1CN(C(=O)C2=C3SC=CC3=CN=C2)S(=O)(=O)C1	REAL250004853468	0	31	0.0	-17.61	276.82	2.75	-14.86
CC(C)C(C)C(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004853469	0	43	0.0	-10.94	316.50	4.59	-6.35
COC1CC2(C1)CC(C(=O)N1CC(C)CS1(=O)=O)C2	REAL250004853470	0	40	0.0	-12.42	319.14	3.20	-9.22
CO[C@@H]1C[C@@]2(C(=O)N3CC(C)CS3(=O)=O)C[C@@H]12	REAL250004853471	0	34	0.0	-14.27	280.84	2.03	-12.24
CC1CN(C(=O)C2CCC(C)(C)OC2)S(=O)(=O)C1	REAL250004853472	0	39	0.0	-20.19	300.00	2.52	-17.67
CC1CN(C(=O)CC2CCCNC(=O)C2)S(=O)(=O)C1	REAL250004853473	0	39	0.0	-20.58	304.86	0.88	-19.70
CC1CN(C(=O)C2=C3N=CN(C)C3=CC=C2)S(=O)(=O)C1	REAL250004853474	0	35	0.0	-24.11	294.16	4.56	-19.55
CC1CN(C(=O)CC2(C)CCCO2)S(=O)(=O)C1	REAL250004853475	0	36	0.0	-14.12	283.67	2.80	-11.32
COC1=CC=CC(CC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853476	0	35	0.0	-16.77	296.67	1.05	-15.72
CC1CN(C(=O)C2C3C4CC2C(=O)C43)S(=O)(=O)C1	REAL250004853477	0	33	0.0	-14.08	265.99	3.14	-10.94
CC1CN(C(=O)C2=CC=CN3N=NC=C23)S(=O)(=O)C1	REAL250004853478	0	31	0.0	-20.20	274.65	1.68	-18.52
CC1CN(C(=O)C2CCCC3=C2N=CN3C)S(=O)(=O)C1	REAL250004853479	0	39	0.0	-26.28	315.22	4.64	-21.64
CC1CN(C(=O)CC2CC3(CC3)C2)S(=O)(=O)C1	REAL250004853480	0	36	0.0	-11.63	291.31	4.54	-7.09
CC1=NN(C)C(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853481	0	35	0.0	-16.57	293.24	2.15	-14.42
CCC(C)CC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853482	0	40	0.0	-11.24	304.74	4.33	-6.91
CC(C)N(C)C(=O)CCC(=O)N1CC(C)CS1(=O)=O	REAL250004853483	0	41	0.0	-17.23	326.41	2.88	-14.35
CC1CN(C(=O)CC2=CSC(Cl)=C2)S(=O)(=O)C1	REAL250004853484	0	29	0.0	-12.51	279.60	3.58	-8.93
CC(CC(=O)N1CC(C)CS1(=O)=O)CC(F)(F)F	REAL250004853485	0	34	0.0	-12.57	283.72	3.45	-9.12
CC1CN(C(=O)C2CC23CC(C)(C)C3)S(=O)(=O)C1	REAL250004853486	0	39	0.0	-12.18	310.16	4.80	-7.38
CC1CN(C(=O)C2CCCC23CCC3)S(=O)(=O)C1	REAL250004853487	0	39	0.0	-11.42	293.87	4.57	-6.85
CC1CN(C(=O)C2=CC=CC3=C2OCC3C)S(=O)(=O)C1	REAL250004853488	0	37	0.0	-18.18	302.13	3.71	-14.47
CC1CN(C(=O)C2=CN=C3CCOCC3=C2)S(=O)(=O)C1	REAL250004853489	0	36	0.0	-15.38	289.17	1.38	-14.00
CC1=NN=C2CC(C(=O)N3CC(C)CS3(=O)=O)CN12	REAL250004853490	0	35	0.0	-18.29	284.83	3.60	-14.69
CC1CN(C(=O)CC23CC(C)(C2)OC3)S(=O)(=O)C1	REAL250004853491	0	37	0.0	-13.99	295.25	2.24	-11.75
CC1CN(C(=O)C2=CN=C3C=CC=CN23)S(=O)(=O)C1	REAL250004853492	0	32	0.0	-21.69	265.22	3.43	-18.26
CC1CN(C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)S(=O)(=O)C1	REAL250004853493	0	42	0.0	-11.30	309.36	4.97	-6.33
CC1CN(C(=O)C2=NC=C3C=CSC3=C2)S(=O)(=O)C1	REAL250004853494	0	31	0.0	-16.23	277.38	4.06	-12.17
CC1CN(C(=O)CCC23CCC(CC2)C3)S(=O)(=O)C1	REAL250004853495	0	42	0.0	-11.15	319.63	5.40	-5.75
CC1CN(C(=O)CC23CC(C2)C(=O)NC3)S(=O)(=O)C1	REAL250004853496	0	37	0.0	-16.08	294.40	0.55	-15.53
CC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C#N	REAL250004853497	0	32	0.0	-13.28	279.23	2.36	-10.92
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=C(C#N)C=C1	REAL250004853498	0	36	0.0	-12.76	306.65	4.90	-7.86
CC1CN(C(=O)C(F)C2CCOC2)S(=O)(=O)C1	REAL250004853499	0	33	0.0	-13.51	267.96	1.19	-12.32
CCC1(C)CCC(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004853500	0	39	0.0	-14.06	299.49	3.69	-10.37
CC1CN(C(=O)C2=CC=C3SN=CC3=C2)S(=O)(=O)C1	REAL250004853501	0	31	0.0	-13.88	275.18	3.46	-10.42
CC1CN(C(=O)C2CC3(CCC3)CO2)S(=O)(=O)C1	REAL250004853502	0	37	0.0	-13.73	289.28	3.46	-10.27
CC1CN(C(=O)CC2CCCCC2(F)F)S(=O)(=O)C1	REAL250004853503	0	38	0.0	-12.69	300.43	4.42	-8.27
CC1CN(C(=O)C2CC3(CC(F)C3)C2)S(=O)(=O)C1	REAL250004853504	0	36	0.0	-11.89	292.29	4.33	-7.56
CC1CN(C(=O)C2=CC3=CN=NN3C=C2)S(=O)(=O)C1	REAL250004853505	0	31	0.0	-17.21	273.54	1.76	-15.45
CC1CN(C(=O)C2CCCC3=NC=CC=C32)S(=O)(=O)C1	REAL250004853506	0	38	0.0	-14.76	302.15	3.76	-11.00
CC1CN(C(=O)CSC2=CN(C)N=C2)S(=O)(=O)C1	REAL250004853507	0	33	0.0	-16.77	296.26	2.35	-14.42
CC1CN(C(=O)CC2CC3(CCC3)CO2)S(=O)(=O)C1	REAL250004853508	0	40	0.0	-14.04	314.45	3.71	-10.33
CC1CN(C(=O)C2=CC=C(CCF)C=C2)S(=O)(=O)C1	REAL250004853509	0	35	0.0	-24.42	291.86	4.98	-19.44
CC1CN(C(=O)C2CC3=CSC=C3C2)S(=O)(=O)C1	REAL250004853510	0	33	0.0	-21.34	284.83	4.49	-16.85
CC1=CN2C=C(C(=O)N3CC(C)CS3(=O)=O)C=CC2=N1	REAL250004853511	0	35	0.0	-24.78	290.51	4.56	-20.22
CC1=NC(C(=O)N2CC(C)CS2(=O)=O)=C2C=CNC2=N1	REAL250004853512	0	34	0.0	-18.74	285.93	3.49	-15.25
CC1CN(C(=O)C2CCCC(C)(C)CC2)S(=O)(=O)C1	REAL250004853513	0	44	0.0	-11.42	313.69	4.61	-6.81
CC(C)[C@H]1CC[C@@H](C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004853514	0	44	0.0	-10.48	315.90	5.22	-5.26
COC1=CN=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853515	0	31	0.0	-18.35	265.35	0.36	-17.99
CC1CN(C(=O)[C@@H]2C[C@H]2C(C)(F)F)S(=O)(=O)C1	REAL250004853516	0	32	0.0	-14.24	275.69	3.33	-10.91
CC1CN(C(=O)C2CNC(=O)CC2C)S(=O)(=O)C1	REAL250004853517	0	36	0.0	-14.54	286.82	0.08	-14.46
CC1CN(C(=O)C2(F)C(C)(C)C2(C)C)S(=O)(=O)C1	REAL250004853518	0	38	0.0	-13.31	294.66	3.94	-9.37
CC1CN(C(=O)CC2COC(C)(C)C2)S(=O)(=O)C1	REAL250004853519	0	39	0.0	-12.80	306.80	2.64	-10.16
CC1CN(C(=O)CC2CCC(=O)NC2=O)S(=O)(=O)C1	REAL250004853520	0	35	0.0	-20.62	287.81	1.06	-19.56
CC1CN(C(=O)C2CCCCC(=O)C2)S(=O)(=O)C1	REAL250004853521	0	37	0.0	-20.52	289.97	3.53	-16.99
COC1(C#N)CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853522	0	34	0.0	-12.90	285.38	1.50	-11.40
CC1CN(C(=O)C2CCC3(CCC3)O2)S(=O)(=O)C1	REAL250004853523	0	37	0.0	-27.09	294.05	3.69	-23.40
CC1CN(C(=O)C2CCCC(C)CC2)S(=O)(=O)C1	REAL250004853524	0	41	0.0	-21.72	308.05	4.37	-17.35
CC1CN(C(=O)C2=CC=C3CCC3=C2)S(=O)(=O)C1	REAL250004853525	0	33	0.0	-16.65	268.34	4.45	-12.20
CC1CN(C(=O)[C@@H]2C[C@@H]2C(F)F)S(=O)(=O)C1	REAL250004853526	0	29	0.0	-13.39	249.22	2.77	-10.62
CC(C(=O)N1CC(C)CS1(=O)=O)N1C=CC(C2CC2)=N1	REAL250004853527	0	39	0.0	-17.86	321.64	3.86	-14.00
CC1CN(C(=O)C2=NC3=NC=CN3C=C2)S(=O)(=O)C1	REAL250004853528	0	31	0.0	-26.10	267.12	5.56	-20.54
COC(=O)C1CCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853529	0	38	0.0	-15.47	302.48	3.60	-11.87
CC1=NNC(C(=O)N2CC(C)CS2(=O)=O)=C1Cl	REAL250004853530	0	29	0.0	-15.00	259.84	1.31	-13.69
CC1=C(Cl)C(C(=O)N2CC(C)CS2(=O)=O)=NN1	REAL250004853530	1	29	0.0	-17.00	262.28	1.44	-15.56
CC1CN(C(=O)CCC(C)(C)C#N)S(=O)(=O)C1	REAL250004853531	0	35	0.0	-14.69	287.04	3.17	-11.52
CC1CN(C(=O)C2=CN(CC(F)F)N=C2)S(=O)(=O)C1	REAL250004853532	0	32	0.0	-19.98	278.18	2.08	-17.90
CC1CN(C(=O)CC2CCC(=O)C2)S(=O)(=O)C1	REAL250004853533	0	34	0.0	-15.00	278.87	2.76	-12.24
CC1CN(C(=O)C2CC(C3CCC3)C2)S(=O)(=O)C1	REAL250004853534	0	39	0.0	-11.43	305.21	5.02	-6.41
C#CC1=CC=CC(OCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853535	0	35	0.0	-16.86	307.21	5.21	-11.65
CC1CN(C(=O)C2CCCC3(CCC3)C2)S(=O)(=O)C1	REAL250004853536	0	42	0.0	-21.47	318.30	5.39	-16.08
CC1CN(C(=O)C2CC3CCCCCCC32)S(=O)(=O)C1	REAL250004853537	0	45	0.0	-11.44	321.60	5.59	-5.85
CC1CN(C(=O)C2=CC=CC3=C2COC3)S(=O)(=O)C1	REAL250004853538	0	34	0.0	-15.67	282.26	2.55	-13.12
CC1CN(C(=O)C2CCSC(C)C2)S(=O)(=O)C1	REAL250004853539	0	36	0.0	-11.75	294.48	3.91	-7.84
CC1CN(C(=O)C2=NN3CC4(CC4)CC3=C2)S(=O)(=O)C1	REAL250004853540	0	37	0.0	-19.01	304.28	3.89	-15.12
CC1CN(C(=O)CCC(C)(C)F)S(=O)(=O)C1	REAL250004853541	0	34	0.0	-12.78	276.56	3.19	-9.59
CC1CN(C(=O)CC2=CC=C3OC=NC3=C2)S(=O)(=O)C1	REAL250004853542	0	34	0.0	-18.47	292.75	0.96	-17.51
COC1CC(CCC(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853543	0	39	0.0	-13.06	314.22	2.90	-10.16
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N2C=CC=CC2=N1	REAL250004853544	0	35	0.0	-20.70	300.88	4.08	-16.62
CC(C)CC1=NC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853545	0	39	0.0	-13.45	309.52	4.59	-8.86
CCC1=C(C)C(C(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004853546	0	34	0.0	-18.01	283.42	3.36	-14.65
CC1CN(C(=O)CC2=C3NC=CC=C3N=C2)S(=O)(=O)C1	REAL250004853547	0	35	0.0	-27.21	298.92	2.21	-25.00
COCC(C)(O)CC(=O)N1CC(C)CS1(=O)=O	REAL250004853548	0	36	0.0	-14.94	290.31	-0.43	-15.37
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CS1	REAL250004853549	0	32	0.0	-21.69	271.84	3.86	-17.83
CCCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004853551	0	37	0.0	-19.58	308.37	2.68	-16.90
COC(=O)[C@@H]1[C@H](C(=O)N2CC(C)CS2(=O)=O)C1(C)C	REAL250004853552	0	38	0.0	-15.68	309.03	3.57	-12.11
CCCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004853553	0	38	0.0	-18.74	312.49	3.64	-15.10
CCCC1=NN(C)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853554	0	38	0.0	-15.21	304.74	3.10	-12.11
CC(C)CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004853556	0	37	0.0	-16.25	303.97	4.05	-12.20
CC1=C(C2CC2)ON=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853557	0	35	0.0	-17.05	292.85	4.22	-12.83
CC1=NC=C2C=CC(C(=O)N3CC(C)CS3(=O)=O)=CN21	REAL250004853558	1	35	0.0	-16.67	300.12	4.45	-12.22
CC1CN(C(=O)C2=CN=C3COCCC3=C2)S(=O)(=O)C1	REAL250004853559	0	36	0.0	-14.42	292.11	1.56	-12.86
CC1CN(C(=O)C(F)C2CCOCC2)S(=O)(=O)C1	REAL250004853560	0	36	0.0	-13.21	285.27	1.94	-11.27
CC1CN(C(=O)C2CC(=O)NC2(C)C)S(=O)(=O)C1	REAL250004853561	0	36	0.0	-13.82	284.07	0.01	-13.81
CC1CN(C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)S(=O)(=O)C1	REAL250004853562	0	34	0.0	-15.19	270.77	0.17	-15.02
CC1=C(C(N)=O)C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853563	0	36	0.0	-19.45	291.89	0.62	-18.83
CC1CN(C(=O)CC2CC(C)OC2C)S(=O)(=O)C1	REAL250004853564	0	39	0.0	-12.31	309.06	2.61	-9.70
CC1CN(C(=O)C2=COC(Cl)=C2)S(=O)(=O)C1	REAL250004853565	0	26	0.0	-13.78	240.22	1.85	-11.93
CC1CN(C(=O)C2=C3C=CC=CC3=NS2)S(=O)(=O)C1	REAL250004853566	0	31	0.0	-16.56	270.85	3.50	-13.06
CC1=C(C(=O)N2CC(C)CS2(=O)=O)SC(F)=C1	REAL250004853567	0	29	0.0	-12.40	255.00	3.42	-8.98
CC1CN(C(=O)[C@@H]2[C@H](C(F)F)C2(C)C)S(=O)(=O)C1	REAL250004853568	0	35	0.0	-13.60	279.94	3.61	-9.99
CC1CN(C(=O)C2=C3N=NN(C)C3=CC=C2)S(=O)(=O)C1	REAL250004853569	0	34	0.0	-24.62	288.91	1.78	-22.84
CC1CN(C(=O)C2=CC(C3CC3)=CC=N2)S(=O)(=O)C1	REAL250004853570	0	35	0.0	-15.10	289.29	4.76	-10.34
COC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004853571	0	34	0.0	-14.98	285.89	-1.56	-16.54
CC(CC1=CC=NC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853572	0	37	0.0	-13.66	302.78	3.53	-10.13
CC1CN(C(=O)C2C3C4CC2CC43)S(=O)(=O)C1	REAL250004853573	0	34	0.0	-12.05	264.46	4.06	-7.99
CC1CN(C(=O)C2CC(N3C=CN=C3)C2)S(=O)(=O)C1	REAL250004853574	0	36	0.0	-15.75	296.18	4.38	-11.37
CC1CN(C(=O)C2CCCN3C=NN=C23)S(=O)(=O)C1	REAL250004853575	0	35	0.0	-23.78	284.96	3.94	-19.84
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CN1C	REAL250004853576	0	33	0.0	-17.36	268.81	3.39	-13.97
CCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1	REAL250004853577	0	35	0.0	-15.34	293.99	4.70	-10.64
CCOC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CS1	REAL250004853578	0	33	0.0	-27.40	285.26	3.62	-23.78
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004853581	0	36	0.0	-13.76	300.05	5.36	-8.40
CCC(=CC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853582	0	39	0.0	-13.17	317.82	5.57	-7.60
CC1CN(C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)S(=O)(=O)C1	REAL250004853584	0	35	0.0	-17.44	287.68	5.14	-12.30
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=C[NH+]=CN3C=C2)CC1	REAL250004854318	1	35	0.0	-67.31	304.97	5.70	-61.61
CCC(C(=O)[N-]S(=O)(=O)C1(CC)CC1)[NH+](CC)CC	REAL250004854349	0	45	0.0	-37.27	338.77	4.42	-32.85
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)CC1	REAL250004854444	0	42	0.0	-42.24	322.48	4.14	-38.10
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3C=[NH+]C=C3C=C2)CC1	REAL250004854500	0	35	0.0	-59.31	304.71	5.68	-53.63
CCC1(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)CC1	REAL250004854759	1	35	0.0	-45.28	301.72	4.52	-40.76
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+]2C(C)C)CC1	REAL250004854917	0	43	0.0	-39.82	323.40	4.11	-35.71
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+]2C(C)C)CC1	REAL250004854917	1	43	0.0	-40.41	335.02	4.36	-36.05
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)CC1	REAL250004855140	0	40	0.0	-42.00	311.56	3.89	-38.11
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)CC1	REAL250004855140	1	40	0.0	-54.70	318.54	3.79	-50.91
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)CC1	REAL250004855333	0	40	0.0	-57.32	322.05	3.84	-53.48
CCC1(S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C)CC1	REAL250004855355	0	40	0.0	-66.62	339.90	4.14	-62.48
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C1	REAL250004855356	0	43	0.0	-42.09	328.80	4.55	-37.54
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C1	REAL250004855356	1	43	0.0	-42.09	328.80	4.55	-37.54
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856797	1	35	0.0	-42.82	306.10	2.35	-40.47
C[N@H+](CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCSC1	REAL250004857617	1	40	0.0	-41.15	322.72	3.44	-37.71
C[N@@H+](CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCSC1	REAL250004857617	1	40	0.0	-42.54	322.71	3.42	-39.12
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC2=C[NH+]=CN21	REAL250004857630	0	37	0.0	-62.96	315.69	4.94	-58.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004857671	1	34	0.0	-66.89	296.11	4.80	-62.09
CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)[NH+](CC)CC	REAL250004857708	0	44	0.0	-36.03	328.61	3.53	-32.50
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857779	0	45	0.0	-40.29	336.40	3.95	-36.34
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857779	1	45	0.0	-40.27	336.41	3.95	-36.32
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857794	0	47	0.0	-40.16	367.10	4.94	-35.22
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857794	1	47	0.0	-40.14	367.09	4.94	-35.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004857815	0	43	0.0	-57.16	338.15	4.27	-52.89
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)[NH+](C)C	REAL250004857835	0	41	0.0	-38.72	308.43	3.08	-35.64
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857888	0	42	0.0	-68.29	343.77	4.81	-63.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004857914	0	34	0.0	-58.83	295.85	4.79	-54.04
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858275	1	34	0.0	-45.07	292.08	3.54	-41.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004858409	0	43	0.0	-58.60	322.45	3.38	-55.22
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858512	0	42	0.0	-40.74	322.28	3.28	-37.46
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858512	1	42	0.0	-40.70	322.22	3.28	-37.42
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858531	0	43	0.0	-69.13	343.32	3.22	-65.91
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858816	0	39	0.0	-54.18	308.91	2.82	-51.36
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858816	1	39	0.0	-41.60	302.69	3.00	-38.60
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859080	0	39	0.0	-56.92	313.09	2.95	-53.97
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004859085	0	45	0.0	-52.81	336.66	3.86	-48.95
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859112	0	39	0.0	-66.09	330.26	3.16	-62.93
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859113	0	42	0.0	-41.41	320.35	3.65	-37.76
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859113	1	42	0.0	-41.41	320.35	3.65	-37.76
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859116	0	45	0.0	-51.38	348.05	4.21	-47.17
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859116	1	45	0.0	-51.38	348.05	4.21	-47.17
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859472	1	39	0.0	-45.67	316.75	5.24	-40.43
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860221	1	35	0.0	-46.49	312.59	2.25	-44.24
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CC2=C[NH+]=CN2C=C1	REAL250004860934	1	29	0.0	-68.01	274.85	1.74	-66.27
CCC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)[NH+](CC)CC	REAL250004860967	1	39	0.0	-40.14	308.37	0.54	-39.60
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC[NH+](C2CC2)CC1	REAL250004861054	0	38	0.0	-59.70	312.49	1.01	-58.69
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NC=CN1)[NH+](C)C	REAL250004861069	1	36	0.0	-46.97	292.25	0.26	-46.71
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CN2C=[NH+]C=C2C=C1	REAL250004861131	1	29	0.0	-61.23	274.59	1.75	-59.48
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861411	1	29	0.0	-48.13	270.82	0.48	-47.65
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CCC[NH+](CCC1)C2	REAL250004861513	0	38	0.0	-62.11	301.18	0.32	-61.79
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861584	1	37	0.0	-43.56	304.17	0.34	-43.22
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861584	1	37	0.0	-44.38	294.78	0.13	-44.25
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004861824	0	34	0.0	-57.60	287.65	-0.24	-57.84
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004861824	1	34	0.0	-46.84	281.43	-0.03	-46.87
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004862036	0	34	0.0	-58.36	291.85	-0.10	-58.46
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862061	0	34	0.0	-68.00	309.00	0.10	-67.90
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004862062	0	37	0.0	-54.80	305.30	0.43	-54.37
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004862062	1	37	0.0	-54.80	305.30	0.43	-54.37
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)CC1	REAL250004863546	0	43	0.0	-42.87	336.13	4.41	-38.46
C=CCC1(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)CC1	REAL250004863762	1	36	0.0	-45.28	316.89	4.88	-40.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)CC1	REAL250004863990	0	41	0.0	-54.64	332.65	4.13	-50.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)CC1	REAL250004863990	1	41	0.0	-41.09	319.51	5.27	-35.82
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)CC1	REAL250004864107	0	41	0.0	-56.47	326.86	5.15	-51.32
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864533	1	34	0.0	-45.80	300.07	2.87	-42.93
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004864665	0	39	0.0	-53.96	316.91	2.15	-51.81
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004864665	1	39	0.0	-42.92	310.66	2.36	-40.56
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004864730	0	39	0.0	-56.08	320.90	2.30	-53.78
CC(C)(C)OC(=O)N1CCN(C(=O)C2CC2)S1(=O)=O	REAL250004864844	0	37	0.0	-11.53	306.96	2.23	-9.30
CC(=O)N1CCN(C(=O)OC(C)(C)C)S1(=O)=O	REAL250004864845	0	33	0.0	-12.09	275.20	0.68	-11.41
CC(C)C(=O)N1CCN(C(=O)OC(C)(C)C)S1(=O)=O	REAL250004864846	0	39	0.0	-11.07	309.66	2.08	-8.99
CCCC(=O)N1CCN(C(=O)OC(C)(C)C)S1(=O)=O	REAL250004864847	0	39	0.0	-11.21	318.37	2.26	-8.95
CCC(=O)N1CCN(C(=O)OC(C)(C)C)S1(=O)=O	REAL250004864848	0	36	0.0	-11.17	295.93	1.54	-9.63
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865489	1	32	0.0	-52.84	293.22	3.00	-49.84
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)=C1	REAL250004865709	0	37	0.0	-63.00	310.03	2.28	-60.72
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)=C1	REAL250004865709	1	37	0.0	-50.26	303.99	2.48	-47.78
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)=C1	REAL250004865824	0	37	0.0	-66.08	314.09	2.42	-63.66
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866185	0	35	0.0	-53.60	312.73	2.80	-50.80
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866185	1	35	0.0	-53.60	312.73	2.80	-50.80
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CN1C)[NH+](C)C	REAL250004866799	0	40	0.0	-44.08	314.45	3.02	-41.06
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867026	1	33	0.0	-47.28	296.27	3.35	-43.93
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867123	0	41	0.0	-40.26	315.83	3.09	-37.17
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867123	1	41	0.0	-40.20	315.71	3.08	-37.12
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004867264	0	38	0.0	-44.81	305.87	2.82	-41.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004867264	1	38	0.0	-55.45	310.69	2.67	-52.78
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004867383	0	38	0.0	-58.45	314.66	2.82	-55.63
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867395	0	41	0.0	-53.55	329.67	3.27	-50.28
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867395	1	41	0.0	-53.55	329.67	3.27	-50.28
CC1=CC=CC=C1CN(C(=O)C1CC1)S(=O)(=O)CCO	REAL250004867860	0	39	0.0	-10.81	315.03	2.92	-7.89
CC(=O)N(CC1=CC=CC=C1C)S(=O)(=O)CCO	REAL250004867861	0	35	0.0	-17.64	291.56	2.49	-15.15
CC1=CC=CC=C1CN(C(=O)C(C)C)S(=O)(=O)CCO	REAL250004867862	0	41	0.0	-16.96	328.43	3.72	-13.24
CCCC(=O)N(CC1=CC=CC=C1C)S(=O)(=O)CCO	REAL250004867863	0	41	0.0	-12.41	331.19	3.16	-9.25
CCC(=O)N(CC1=CC=CC=C1C)S(=O)(=O)CCO	REAL250004867864	0	38	0.0	-12.60	309.58	2.41	-10.19
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868409	1	37	0.0	-44.87	308.10	5.14	-39.73
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868536	0	42	0.0	-54.26	324.89	4.43	-49.83
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868536	1	42	0.0	-41.78	318.58	4.61	-37.17
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868601	0	42	0.0	-56.93	329.26	4.55	-52.38
O=C(C1=CC=CN=C1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868847	0	28	0.0	-9.62	261.91	0.44	-9.18
O=C(C1=CC=CO1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868848	0	26	0.0	-13.21	248.15	0.38	-12.83
O=C(C1CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868849	0	26	0.0	-7.85	239.45	0.07	-7.78
O=C(C1=CC=CC=C1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868850	0	29	0.0	-8.19	262.26	1.83	-6.36
CC(C)CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868851	0	31	0.0	-7.06	265.62	0.74	-6.32
CCCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868852	0	34	0.0	-7.22	291.52	1.77	-5.45
O=C(C1=COC=C1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868853	0	26	0.0	-14.69	243.97	0.24	-14.45
O=C(C1CCC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868854	0	29	0.0	-6.89	241.42	0.60	-6.29
O=C(C1CCCC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868855	0	32	0.0	-15.05	270.65	1.47	-13.58
CC(C)(C)CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868856	0	34	0.0	-6.44	280.26	1.17	-5.27
CCOCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868857	0	29	0.0	-9.79	261.60	-0.51	-10.30
CC(C)=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868858	0	29	0.0	-13.86	262.80	1.44	-12.42
CC(C)CCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868859	0	34	0.0	-7.14	287.59	1.50	-5.64
CSC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868860	0	29	0.0	-7.86	258.57	0.37	-7.49
COCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868861	0	32	0.0	-9.04	282.19	-0.72	-9.76
CCOC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868862	0	32	0.0	-8.13	271.85	0.34	-7.79
CC1CC1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868863	0	29	0.0	-14.55	258.41	1.55	-13.00
CCC(CC)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868864	0	34	0.0	-6.69	272.54	1.15	-5.54
CSCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868865	0	26	0.0	-9.21	250.15	-0.09	-9.30
CCC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868866	0	31	0.0	-6.23	257.43	0.68	-5.55
CSCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868867	0	29	0.0	-7.76	271.77	0.69	-7.07
CC(C)(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868868	0	31	0.0	-7.31	246.39	0.32	-6.99
CC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868869	0	28	0.0	-6.43	238.85	0.04	-6.39
CCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868870	0	31	0.0	-7.32	270.03	1.00	-6.32
CCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868871	0	28	0.0	-7.32	248.53	0.22	-7.10
O=C(CC1CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868872	0	29	0.0	-7.46	257.90	0.99	-6.47
COC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868873	0	29	0.0	-8.19	250.82	-0.53	-8.72
COC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868874	0	29	0.0	-8.19	250.82	-0.53	-8.72
CC(C)OCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868875	0	32	0.0	-8.30	281.98	0.41	-7.89
CCC(OC)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868876	0	32	0.0	-7.52	271.45	0.27	-7.25
COC(C)CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868877	0	32	0.0	-7.55	280.32	-0.27	-7.82
O=C(C1=COC=N1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868878	0	25	0.0	-13.35	242.09	-1.32	-14.67
COCC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868879	0	32	0.0	-6.91	271.00	-0.88	-7.79
C=CCOCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868880	0	30	0.0	-10.00	274.54	0.07	-9.93
C=CCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868881	0	29	0.0	-7.29	261.34	0.78	-6.51
O=C(CCC1CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868882	0	32	0.0	-6.42	280.27	1.62	-4.80
CC(C)C(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868883	0	34	0.0	-6.13	275.49	0.96	-5.17
CCCC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868884	0	34	0.0	-6.14	278.93	1.44	-4.70
O=C(C1CC=CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868885	0	30	0.0	-14.31	264.30	1.78	-12.53
O=C(CC1CCC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868886	0	32	0.0	-6.30	275.24	1.39	-4.91
CCC=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868887	0	29	0.0	-11.31	264.38	0.83	-10.48
O=C(C1=COCC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868888	0	28	0.0	-15.12	250.82	-1.12	-16.24
CC(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)C1CC1	REAL250004868889	0	32	0.0	-6.18	269.63	1.52	-4.66
CCOCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868890	0	32	0.0	-7.96	282.55	-0.52	-8.48
CC1(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)CCC1	REAL250004868891	0	32	0.0	-14.10	265.56	1.89	-12.21
C=CCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868892	0	32	0.0	-7.52	282.83	1.55	-5.97
O=C(C1=CCCC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868893	0	30	0.0	-7.09	262.56	1.24	-5.85
CC=C(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868894	0	29	0.0	-7.21	256.80	0.58	-6.63
CC1CC(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)C1	REAL250004868895	0	32	0.0	-6.29	273.45	1.21	-5.08
CC1(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)CC1	REAL250004868896	0	29	0.0	-7.44	252.93	0.87	-6.57
CSC=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868897	0	27	0.0	-13.06	267.57	1.14	-11.92
CC1(C)C[C@@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868898	0	32	0.0	-6.44	276.69	1.48	-4.96
CC1(C)CC1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868899	0	32	0.0	-10.81	277.42	1.31	-9.50
CC1(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)COC1	REAL250004868900	0	30	0.0	-7.62	248.70	-1.59	-9.21
O=C(C1=CN=CN=C1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868901	0	27	0.0	-9.31	253.04	-0.28	-9.59
CC(=O)NCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868902	0	29	0.0	-11.78	265.75	-2.94	-14.72
C#CCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868903	0	30	0.0	-9.28	275.80	1.51	-7.77
CC1(CC(=O)N(CCO)S(=O)(=O)C(F)(F)F)CC1	REAL250004868904	0	32	0.0	-6.25	276.24	1.57	-4.68
CCC(C)CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868905	0	34	0.0	-6.13	283.90	1.31	-4.82
C[C@@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868906	0	29	0.0	-14.52	264.22	1.68	-12.84
CC(C)C(F)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868907	0	31	0.0	-14.47	274.41	0.87	-13.60
C[C@H]1C[C@@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868908	0	29	0.0	-11.27	261.26	0.86	-10.41
O=C(C1=CC=NC=N1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868909	0	27	0.0	-10.13	254.29	1.09	-9.04
O=C(CCC(F)F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868910	0	28	0.0	-9.18	261.18	0.49	-8.69
CC=C(CC)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868911	0	32	0.0	-7.84	276.18	1.28	-6.56
CC[C@@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868912	0	32	0.0	-7.39	282.15	1.52	-5.87
O=C(C1CC1(F)F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868913	0	26	0.0	-17.12	253.53	1.08	-16.04
CCC(C)=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868914	0	32	0.0	-6.80	279.51	1.14	-5.66
C=CC(C)(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868915	0	32	0.0	-14.39	264.85	1.39	-13.00
CCC1CC1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868916	0	32	0.0	-14.71	284.07	2.54	-12.17
N#CCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868917	0	29	0.0	-13.99	269.37	0.72	-13.27
CC1CC1CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868918	0	32	0.0	-6.52	279.44	1.52	-5.00
O=C(C1CC12CC2)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868919	0	30	0.0	-7.00	271.23	1.54	-5.46
CC1(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)CC1F	REAL250004868920	0	29	0.0	-18.77	259.57	1.44	-17.33
O=C(N(CCO)S(=O)(=O)C(F)(F)F)C1(F)CC1	REAL250004868921	0	26	0.0	-10.53	244.85	0.94	-9.59
CCCC=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868922	0	32	0.0	-14.26	288.33	2.37	-11.89
CC(CF)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868923	0	28	0.0	-6.62	244.14	0.13	-6.49
O=C(C1=CC=CN=N1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868924	0	27	0.0	-12.33	255.78	-0.08	-12.41
COCC=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868925	0	30	0.0	-13.20	276.65	-0.90	-14.10
O=C(COC1CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868926	0	30	0.0	-8.81	272.08	0.45	-8.36
O=C(C1=NC=CC=N1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868927	0	27	0.0	-15.66	254.71	0.42	-15.24
O=C(C1CCC1F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868928	0	29	0.0	-8.71	254.90	0.69	-8.02
O=C([C@@H]1C[C@H]1CF)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868929	0	29	0.0	-17.98	270.53	1.78	-16.20
CC(C)(CF)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868930	0	31	0.0	-12.62	258.82	1.18	-11.44
N#C[C@@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868931	0	27	0.0	-10.40	260.02	0.41	-9.99
N#C[C@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868932	0	27	0.0	-28.60	260.74	1.24	-27.36
C=C(C)CCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868933	0	32	0.0	-7.25	282.94	1.43	-5.82
O=C(C1CC(F)C1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868934	0	29	0.0	-7.78	252.72	0.86	-6.92
CCC(F)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868935	0	28	0.0	-14.52	259.03	1.03	-13.49
NC(=O)CCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868936	0	29	0.0	-12.07	264.83	-3.86	-15.93
O=C(C1CC1F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868937	0	26	0.0	-13.02	248.27	1.04	-11.98
O=C(C=CC1CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868938	0	30	0.0	-14.07	276.53	2.54	-11.53
C[C@@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868939	0	29	0.0	-14.52	264.22	1.68	-12.84
CCSCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868940	0	29	0.0	-8.98	271.58	0.79	-8.19
CO[C@H](C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868941	0	29	0.0	-17.42	259.92	-0.28	-17.70
O=C([C@@H]1CC1(F)F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868942	0	26	0.0	-8.84	252.51	0.39	-8.45
O=C([C@H]1CC1(F)F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868943	0	26	0.0	-8.55	251.01	0.44	-8.11
C[C@H]1C(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)[C@H]1C	REAL250004868944	0	32	0.0	-7.54	277.00	1.41	-6.13
C#CCOCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868945	0	28	0.0	-11.96	267.38	0.04	-11.92
C#C[C@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868946	0	28	0.0	-18.79	266.80	2.12	-16.67
O=C([C@H]1CC(=O)N1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868947	0	27	0.0	-12.89	243.88	-4.50	-17.39
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=C[NH+]=CN2C=C1	REAL250004869625	1	28	0.0	-62.08	269.07	0.08	-62.00
CCC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)[NH+](CC)CC	REAL250004869657	1	38	0.0	-35.24	302.58	-1.19	-36.43
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC[NH+](C2CC2)CC1	REAL250004869742	0	37	0.0	-54.00	306.69	-0.64	-54.64
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NNN=C1)[NH+](C)C	REAL250004869755	1	35	0.0	-41.00	286.89	-1.64	-42.64
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2C=[NH+]C=C2C=C1	REAL250004869814	1	28	0.0	-55.49	268.80	0.09	-55.40
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870082	1	28	0.0	-43.33	265.04	-1.19	-44.52
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC[NH+](CCC1)C2	REAL250004870177	0	37	0.0	-56.40	295.39	-1.34	-57.74
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870245	1	36	0.0	-38.96	295.40	-1.39	-40.35
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870245	1	36	0.0	-39.13	295.26	-1.42	-40.55
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870472	0	33	0.0	-52.11	281.87	-1.89	-54.00
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870472	1	33	0.0	-41.42	275.64	-1.69	-43.11
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870667	0	33	0.0	-54.65	285.90	-1.75	-56.40
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870691	0	33	0.0	-62.22	303.36	-1.58	-63.80
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870692	0	36	0.0	-49.19	299.52	-1.23	-50.42
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870692	1	36	0.0	-49.19	299.52	-1.23	-50.42
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC2=CN=CN2C=C1	REAL250004871348	0	29	0.0	-62.31	282.62	4.87	-57.44
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004871348	1	29	0.0	-62.31	282.62	4.87	-57.44
CCC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)[NH+](CC)CC	REAL250004871369	0	39	0.0	-34.93	312.51	3.30	-31.63
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004871500	0	29	0.0	-55.28	282.37	4.85	-50.43
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871713	1	29	0.0	-42.44	278.59	3.60	-38.84
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871836	1	37	0.0	-36.57	302.12	3.22	-33.35
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871836	1	37	0.0	-36.87	301.24	3.20	-33.67
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872006	0	34	0.0	-50.96	295.43	2.87	-48.09
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872006	1	34	0.0	-39.63	289.18	3.05	-36.58
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872150	0	34	0.0	-53.88	299.60	3.01	-50.87
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872164	0	37	0.0	-48.35	313.07	3.55	-44.80
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872164	1	37	0.0	-48.35	313.07	3.55	-44.80
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)[NH+](C)C	REAL250004872839	0	39	0.0	-45.00	309.06	4.01	-40.99
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872976	1	32	0.0	-42.54	292.15	4.02	-38.52
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873113	0	37	0.0	-50.79	308.97	3.31	-47.48
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873113	1	37	0.0	-39.44	302.77	3.46	-35.98
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873180	0	37	0.0	-53.49	312.99	3.43	-50.06
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=C[NH+]=CN2C=C1	REAL250004874246	1	28	0.0	-69.70	267.37	3.68	-66.02
CCC(C(=O)[N-]S(=O)(=O)CC(F)F)[NH+](CC)CC	REAL250004874281	0	38	0.0	-39.09	299.25	2.48	-36.61
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874349	0	39	0.0	-42.91	315.92	3.08	-39.83
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874349	1	39	0.0	-42.90	315.91	3.08	-39.82
O=C([N-]S(=O)(=O)CC(F)F)C1CC[NH+](C2CC2)CC1	REAL250004874375	0	37	0.0	-59.98	309.42	3.15	-56.83
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)[NH+](C)C	REAL250004874393	0	35	0.0	-44.71	278.85	1.62	-43.09
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2C=[NH+]C=C2C=C1	REAL250004874460	0	28	0.0	-61.80	267.11	3.68	-58.12
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874761	1	28	0.0	-48.45	264.39	2.46	-45.99
O=C([N-]S(=O)(=O)CC(F)F)C12CCC[NH+](CCC1)C2	REAL250004874871	0	37	0.0	-61.40	293.69	2.26	-59.14
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874954	0	36	0.0	-42.68	292.71	2.12	-40.56
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874954	1	36	0.0	-43.55	287.77	2.01	-41.54
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875207	0	33	0.0	-57.21	280.17	1.70	-55.51
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875207	1	33	0.0	-44.80	273.95	1.88	-42.92
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875429	0	33	0.0	-59.80	284.33	1.85	-57.95
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004875434	0	39	0.0	-55.48	307.92	2.73	-52.75
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875457	0	33	0.0	-68.69	301.52	2.04	-66.65
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875458	0	36	0.0	-54.40	297.82	2.36	-52.04
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875458	1	36	0.0	-54.40	297.82	2.36	-52.04
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875461	0	39	0.0	-44.53	313.10	3.27	-41.26
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875461	1	39	0.0	-44.52	313.11	3.27	-41.25
CC(=O)N(CCO)S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004876063	0	31	0.0	-20.86	265.32	2.36	-18.50
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004876086	1	37	0.0	-59.23	302.88	3.84	-55.39
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876087	1	42	0.0	-46.12	330.24	5.12	-41.00
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004876088	1	40	0.0	-59.05	318.54	4.46	-54.59
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876089	1	40	0.0	-46.18	321.55	5.06	-41.12
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876090	1	40	0.0	-47.54	323.81	5.21	-42.33
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876091	1	42	0.0	-59.22	331.61	4.32	-54.90
CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876092	1	33	0.0	-57.18	271.51	2.44	-54.74
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004876093	1	42	0.0	-59.36	332.42	4.29	-55.07
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876094	1	39	0.0	-47.10	312.56	4.41	-42.69
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876095	1	42	0.0	-46.98	335.01	5.29	-41.69
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876096	1	39	0.0	-46.71	313.51	4.51	-42.20
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004876097	1	40	0.0	-58.10	322.79	4.65	-53.45
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876098	1	40	0.0	-45.95	326.32	5.07	-40.88
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876099	1	40	0.0	-47.38	326.69	5.12	-42.26
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876100	1	40	0.0	-49.12	322.13	5.10	-44.02
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004876101	1	40	0.0	-48.68	315.71	5.12	-43.56
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876102	1	40	0.0	-47.82	323.82	5.21	-42.61
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876103	1	40	0.0	-47.59	323.82	5.21	-42.38
CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876104	1	36	0.0	-46.71	292.01	3.75	-42.96
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876105	1	40	0.0	-47.82	323.82	5.21	-42.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004876437	0	47	0.0	-40.43	334.15	3.95	-36.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004876601	1	40	0.0	-43.77	319.30	4.78	-38.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004876766	0	45	0.0	-40.73	328.86	4.22	-36.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004876766	1	45	0.0	-52.91	335.08	4.04	-48.87
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004876844	0	45	0.0	-55.60	339.11	4.17	-51.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004877304	0	39	0.0	-41.26	305.11	0.17	-41.09
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877520	1	32	0.0	-44.84	290.67	0.97	-43.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004877748	0	37	0.0	-53.10	306.41	0.22	-52.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004877748	1	37	0.0	-53.36	306.43	0.22	-53.14
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004877865	0	37	0.0	-55.73	312.26	0.32	-55.41
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C[NH+]=CN3C=C2)CC1	REAL250004878836	1	33	0.0	-67.96	293.98	5.80	-62.16
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC)CC1	REAL250004878869	0	43	0.0	-36.21	325.78	4.60	-31.61
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH+](C3CC3)CC2)CC1	REAL250004878956	0	42	0.0	-58.03	331.61	5.08	-52.95
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)CC1	REAL250004878971	0	40	0.0	-39.30	301.66	3.78	-35.52
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=[NH+]C=C3C=C2)CC1	REAL250004879033	0	33	0.0	-59.91	293.72	5.80	-54.11
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)CC1	REAL250004879313	1	33	0.0	-45.53	289.96	4.55	-40.98
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC[NH+](CCC2)C3)CC1	REAL250004879415	0	42	0.0	-59.37	320.31	4.39	-54.98
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+]2C(C)C)CC1	REAL250004879486	0	41	0.0	-40.43	309.99	3.96	-36.47
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+]2C(C)C)CC1	REAL250004879486	1	41	0.0	-40.10	309.30	3.95	-36.15
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)CC1	REAL250004879726	0	38	0.0	-54.94	306.79	3.84	-51.10
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)CC1	REAL250004879726	1	38	0.0	-42.44	300.54	4.00	-38.44
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)CC1	REAL250004879938	0	38	0.0	-57.85	310.81	3.96	-53.89
C=CC1(S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C)CC1	REAL250004879963	0	38	0.0	-66.99	328.14	4.17	-62.82
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](CC)C2)CC1	REAL250004879964	0	41	0.0	-52.18	324.44	4.49	-47.69
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](CC)C2)CC1	REAL250004879964	1	41	0.0	-52.18	324.44	4.49	-47.69
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004880445	0	33	0.0	-67.37	305.44	5.44	-61.93
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004880445	1	33	0.0	-67.37	305.44	5.44	-61.93
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004881486	0	38	0.0	-57.49	322.42	3.60	-53.89
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004881511	0	41	0.0	-42.27	329.66	4.29	-37.98
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004881511	1	41	0.0	-52.12	335.89	4.12	-48.00
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881811	1	33	0.0	-46.16	304.62	2.32	-43.84
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882447	1	33	0.0	-49.20	301.73	1.54	-47.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)N=N1	REAL250004882574	0	38	0.0	-59.03	318.56	0.81	-58.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)N=N1	REAL250004882574	1	38	0.0	-47.32	312.34	1.03	-46.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)N=N1	REAL250004882639	0	38	0.0	-62.12	322.55	0.95	-61.17
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=C[NH+]=CN2C=C1	REAL250004883534	1	29	0.0	-65.31	275.76	3.05	-62.26
CCC(C(=O)[N-]S(=O)(=O)C1=COC=C1)[NH+](CC)CC	REAL250004883567	0	39	0.0	-36.99	309.17	1.79	-35.20
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC[NH+](C2CC2)CC1	REAL250004883654	0	38	0.0	-56.28	317.82	2.53	-53.75
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=COC=C1)[NH+](C)C	REAL250004883669	0	36	0.0	-42.20	287.41	0.99	-41.21
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2C=[NH+]C=C2C=C1	REAL250004883731	0	29	0.0	-58.20	275.50	3.04	-55.16
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884011	1	29	0.0	-45.63	272.78	1.82	-43.81
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC[NH+](CCC1)C2	REAL250004884113	0	38	0.0	-58.97	302.09	1.63	-57.34
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884184	0	37	0.0	-40.51	294.72	1.44	-39.07
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884184	1	37	0.0	-39.93	294.60	1.43	-38.50
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884424	0	34	0.0	-42.98	282.34	1.28	-41.70
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884424	1	34	0.0	-54.22	288.55	1.07	-53.15
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884636	0	34	0.0	-57.05	292.69	1.21	-55.84
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884661	0	34	0.0	-65.19	309.91	1.41	-63.78
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884662	0	37	0.0	-51.51	306.20	1.73	-49.78
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884662	1	37	0.0	-51.51	306.20	1.73	-49.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004885411	0	35	0.0	-65.73	312.47	5.48	-60.25
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004885411	1	35	0.0	-65.73	312.47	5.48	-60.25
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004885442	0	45	0.0	-35.64	345.83	4.13	-31.51
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004885537	0	42	0.0	-40.97	324.34	3.43	-37.54
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004885593	0	35	0.0	-57.96	312.21	5.48	-52.48
C=CCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004885852	1	35	0.0	-44.24	309.48	4.26	-39.98
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004886010	0	43	0.0	-38.52	337.80	3.93	-34.59
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004886010	1	43	0.0	-39.74	338.73	3.98	-35.76
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004886233	0	40	0.0	-53.28	325.27	3.51	-49.77
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004886233	1	40	0.0	-41.07	319.05	3.69	-37.38
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004886426	0	40	0.0	-55.89	329.42	3.65	-52.24
C=CCCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004886448	0	40	0.0	-64.73	346.62	3.84	-60.89
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004886449	0	43	0.0	-50.54	342.92	4.16	-46.38
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004886449	1	43	0.0	-50.54	342.92	4.16	-46.38
C[N@H+](CC(=O)[N-]S(=O)(=O)N1CCC1)C1CCSC1	REAL250004887227	1	37	0.0	-44.68	307.24	1.24	-43.44
C[N@@H+](CC(=O)[N-]S(=O)(=O)N1CCC1)C1CCSC1	REAL250004887227	1	37	0.0	-43.16	307.04	1.26	-41.90
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CC2=C[NH+]=CN21	REAL250004887240	0	34	0.0	-64.63	300.07	2.71	-61.92
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004887275	1	31	0.0	-68.35	280.49	2.57	-65.78
O=C([N-]S(=O)(=O)N1CCC1)C1CC[NH+](C2CC2)CC1	REAL250004887402	0	40	0.0	-58.67	322.54	2.06	-56.61
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887468	0	39	0.0	-70.37	328.15	2.57	-67.80
O=C([N-]S(=O)(=O)N1CCC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004887494	0	31	0.0	-60.84	280.23	2.57	-58.27
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887837	1	31	0.0	-46.91	276.46	1.31	-45.60
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888064	0	39	0.0	-42.36	300.77	0.99	-41.37
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888064	1	39	0.0	-42.10	299.33	0.96	-41.14
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004888085	0	40	0.0	-69.89	327.70	1.12	-68.77
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888363	0	36	0.0	-44.76	287.05	0.81	-43.95
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888363	1	36	0.0	-44.74	287.08	0.81	-43.93
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888633	0	36	0.0	-58.88	297.35	0.73	-58.15
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004888638	0	42	0.0	-55.33	321.05	1.66	-53.67
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=CN21	REAL250004888641	0	34	0.0	-57.18	301.66	2.35	-54.83
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888665	0	39	0.0	-44.42	304.73	1.46	-42.96
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888665	1	39	0.0	-53.50	310.94	1.26	-52.24
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888668	0	42	0.0	-53.48	332.46	2.01	-51.47
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888668	1	42	0.0	-53.45	332.47	2.01	-51.44
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C[NH+]=CN3C=C2)CCC1	REAL250004890397	1	35	0.0	-68.67	300.41	5.45	-63.22
CCC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)[NH+](CC)CC	REAL250004890428	0	45	0.0	-39.01	330.27	3.86	-35.15
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CCC1)[NH+](C)C	REAL250004890523	0	42	0.0	-43.35	318.08	3.91	-39.44
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=[NH+]C=C3C=C2)CCC1	REAL250004890579	0	35	0.0	-60.39	300.16	5.44	-54.95
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890838	1	35	0.0	-46.17	297.43	4.23	-41.94
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890996	0	43	0.0	-40.90	319.33	3.77	-37.13
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890996	1	43	0.0	-40.76	319.20	3.80	-36.96
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891219	0	40	0.0	-42.72	306.98	3.64	-39.08
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891219	1	40	0.0	-42.83	307.00	3.64	-39.19
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891412	0	40	0.0	-58.35	317.25	3.59	-54.76
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891434	0	40	0.0	-67.57	334.57	3.81	-63.76
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891435	0	43	0.0	-52.74	330.85	4.14	-48.60
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891435	1	43	0.0	-52.74	330.85	4.14	-48.60
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892802	1	33	0.0	-50.32	305.16	0.60	-49.72
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C[NH+]=CN3C=C2)CC1	REAL250004893500	1	31	0.0	-68.50	292.40	5.44	-63.06
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC)CC1	REAL250004893535	0	41	0.0	-37.13	324.28	4.24	-32.89
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC[N@H+]2CCC)CC1	REAL250004893603	0	42	0.0	-40.79	340.93	4.84	-35.95
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC[N@@H+]2CCC)CC1	REAL250004893603	1	42	0.0	-40.75	340.94	4.85	-35.90
C#CC1(S(=O)(=O)[N-]C(=O)C2CC[NH+](C3CC3)CC2)CC1	REAL250004893629	0	40	0.0	-58.41	330.03	4.72	-53.69
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)CC1	REAL250004893647	0	38	0.0	-43.71	310.09	3.91	-39.80
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=[NH+]C=C3C=C2)CC1	REAL250004893714	0	31	0.0	-60.72	292.13	5.44	-55.28
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)CC1	REAL250004894015	1	31	0.0	-46.36	288.36	4.18	-42.18
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC[NH+](CCC2)C3)CC1	REAL250004894125	0	40	0.0	-60.61	318.73	4.03	-56.58
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+]2C(C)C)CC1	REAL250004894208	0	39	0.0	-41.98	318.59	3.93	-38.05
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+]2C(C)C)CC1	REAL250004894208	1	39	0.0	-40.80	311.03	3.78	-37.02
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)CC1	REAL250004894461	0	36	0.0	-55.72	305.21	3.45	-52.27
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)CC1	REAL250004894461	1	36	0.0	-43.66	298.96	3.63	-40.03
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)CC1	REAL250004894683	0	36	0.0	-58.46	309.19	3.59	-54.87
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)CC1	REAL250004894688	0	42	0.0	-54.79	332.95	4.47	-50.32
C#CC1(S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C)CC1	REAL250004894711	0	36	0.0	-67.34	326.56	3.80	-63.54
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](CC)C2)CC1	REAL250004894712	0	39	0.0	-52.98	322.85	4.12	-48.86
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](CC)C2)CC1	REAL250004894712	1	39	0.0	-52.98	322.85	4.12	-48.86
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](CCC)C2)CC1	REAL250004894715	0	42	0.0	-52.89	344.36	4.87	-48.02
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](CCC)C2)CC1	REAL250004894715	1	42	0.0	-52.89	344.36	4.87	-48.02
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004895329	0	36	0.0	-63.19	302.84	3.29	-59.90
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004895329	1	36	0.0	-63.19	302.84	3.29	-59.90
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004895493	0	36	0.0	-55.82	302.58	3.28	-52.54
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895717	1	36	0.0	-42.88	299.86	2.06	-40.82
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895851	0	44	0.0	-38.01	319.91	1.54	-36.47
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895851	1	44	0.0	-38.70	329.06	1.81	-36.89
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896032	0	41	0.0	-40.01	309.40	1.52	-38.49
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896032	1	41	0.0	-40.13	309.39	1.52	-38.61
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896196	0	41	0.0	-54.19	319.64	1.45	-52.74
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896211	0	41	0.0	-62.69	336.99	1.65	-61.04
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896212	0	44	0.0	-48.93	333.30	1.97	-46.96
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896212	1	44	0.0	-48.93	333.30	1.97	-46.96
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899654	1	30	0.0	-50.77	283.17	-0.15	-50.92
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)C1	REAL250004899844	0	35	0.0	-47.98	292.73	-0.72	-48.70
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)C1	REAL250004899844	1	35	0.0	-59.75	298.95	-0.89	-60.64
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=N2)C1	REAL250004899935	0	35	0.0	-62.44	303.13	-0.77	-63.21
O=C(C1=CC=C(Cl)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900295	0	30	0.0	-15.16	253.20	4.72	-10.44
CN1C=C(C=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900296	0	37	0.0	-22.29	291.73	5.07	-17.22
O=C(CCC1=CSC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900297	0	36	0.0	-10.43	288.68	5.62	-4.81
O=C(C1CCOCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900298	0	37	0.0	-20.95	271.25	3.75	-17.20
CC1=C(C)SC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900299	0	36	0.0	-19.27	284.41	6.07	-13.20
CC1=CC=C(C=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900300	0	37	0.0	-18.61	292.58	6.22	-12.39
N#CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900301	0	34	0.0	-12.17	275.77	5.36	-6.81
O=C(CC1=CC=CC(F)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900302	0	36	0.0	-12.57	283.67	5.97	-6.60
O=C(CC1CCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900303	0	42	0.0	-9.35	297.05	6.17	-3.18
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)S1	REAL250004900304	0	36	0.0	-19.00	285.50	6.20	-12.80
CC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004900305	0	39	0.0	-11.80	298.65	6.58	-5.22
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1F	REAL250004900306	0	36	0.0	-11.14	281.59	5.64	-5.50
COC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900307	0	36	0.0	-11.64	281.95	1.69	-9.95
O=C(C1CC2CCC1C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900308	0	40	0.0	-9.35	275.06	5.71	-3.64
O=C(C1=CC=CC=C1Cl)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900309	0	33	0.0	-22.98	268.94	6.16	-16.82
O=C(C1=CC=C(F)C=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900310	0	33	0.0	-19.22	260.15	5.71	-13.51
O=C(C1=CC=C(Cl)C=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900311	0	33	0.0	-18.94	270.48	6.16	-12.78
O=C(C1=CC=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900312	0	32	0.0	-18.85	248.19	3.83	-15.02
O=C(CC1=CC=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900313	0	33	0.0	-11.67	267.69	5.01	-6.66
O=C(C1=CC=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900314	0	30	0.0	-18.85	235.68	4.06	-14.79
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)SC=C1	REAL250004900315	0	33	0.0	-19.47	263.43	5.30	-14.17
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900316	0	33	0.0	-19.18	266.14	5.50	-13.68
O=C(C1=CC=CC(Cl)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900317	0	33	0.0	-17.94	267.91	6.10	-11.84
O=C(C=CC1=CC=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900318	0	34	0.0	-19.47	270.95	5.38	-14.09
COC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004900319	0	37	0.0	-20.03	283.18	4.95	-15.08
O=C(C1=CC=CC=C1F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900320	0	33	0.0	-25.38	260.24	5.76	-19.62
O=C(C1=CC=CC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900321	0	33	0.0	-21.41	251.03	5.58	-15.83
O=C(CCC1=CC=CC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900322	0	39	0.0	-11.01	298.63	6.71	-4.30
O=C(C1CCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900323	0	39	0.0	-18.86	280.45	6.16	-12.70
CCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900324	0	38	0.0	-9.76	281.70	5.24	-4.52
O=C(C1=CSC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900325	0	30	0.0	-20.27	243.44	4.70	-15.57
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CO1	REAL250004900326	0	33	0.0	-19.67	255.55	4.58	-15.09
O=C(CC1C=CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900327	0	37	0.0	-10.26	273.27	5.44	-4.82
O=C(C1=COC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900328	0	30	0.0	-12.39	236.70	3.02	-9.37
COC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900329	0	37	0.0	-14.21	284.44	4.26	-9.95
N#CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004900330	0	34	0.0	-21.64	274.58	6.03	-15.61
O=C(C1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900331	0	36	0.0	-19.33	261.90	5.53	-13.80
CC1=CC=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900332	0	36	0.0	-12.26	273.56	5.56	-6.70
CC1=CC(C)=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900333	0	39	0.0	-21.15	293.99	6.90	-14.25
O=C(CCC1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900334	0	42	0.0	-9.63	302.95	6.31	-3.32
O=C(C1=CC=CC(F)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900335	0	33	0.0	-18.01	257.59	5.66	-12.35
O=C(CC1=CC=C(F)C=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900336	0	36	0.0	-11.48	283.69	5.97	-5.51
O=C(C1=CC=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900337	0	30	0.0	-19.19	244.44	4.70	-14.49
CC(C)(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900338	0	38	0.0	-8.90	270.45	4.81	-4.09
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=NN1C	REAL250004900339	0	36	0.0	-20.06	275.83	3.95	-16.11
CCCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1	REAL250004900340	0	39	0.0	-19.08	299.43	4.85	-14.23
CCCC1=NNC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900340	1	39	0.0	-18.73	297.46	4.65	-14.08
CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900341	0	35	0.0	-18.75	270.46	5.32	-13.43
CCC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004900342	0	39	0.0	-19.85	296.64	7.08	-12.77
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(C)=C1	REAL250004900343	0	39	0.0	-12.33	294.98	6.24	-6.09
O=C(CC1=CC=CC=C1F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900344	0	36	0.0	-14.46	282.76	5.92	-8.54
CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900345	0	36	0.0	-11.93	276.34	5.63	-6.30
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1C	REAL250004900346	0	39	0.0	-12.37	294.19	6.21	-6.16
O=C(CCC1CCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900347	0	45	0.0	-9.51	319.41	6.87	-2.64
CC(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900348	0	38	0.0	-9.71	277.81	4.97	-4.74
CN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900349	0	33	0.0	-21.02	255.54	3.38	-17.64
O=C(C1CC=CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900350	0	37	0.0	-18.14	272.42	6.07	-12.07
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)O1	REAL250004900351	0	36	0.0	-13.13	280.63	4.67	-8.46
CC1=CC=CC=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900352	0	39	0.0	-12.08	293.99	6.38	-5.70
O=C(CN1C=CC=CC1=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900353	0	36	0.0	-23.91	281.70	4.43	-19.48
N#CCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900354	0	31	0.0	-15.74	261.19	4.03	-11.71
CN1C=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900355	0	34	0.0	-13.34	254.84	4.50	-8.84
COC(=O)NCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900356	0	34	0.0	-13.69	266.70	-0.07	-13.76
CSC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900357	0	33	0.0	-22.19	258.70	4.65	-17.54
CCSCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900358	0	36	0.0	-10.44	283.46	5.04	-5.40
CCC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900359	0	36	0.0	-17.99	279.63	5.70	-12.29
CN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CC1=O	REAL250004900360	0	36	0.0	-15.58	281.70	3.75	-11.83
CCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1	REAL250004900361	0	36	0.0	-19.45	277.93	4.07	-15.38
CCC1=NNC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900361	1	36	0.0	-18.64	276.21	3.90	-14.74
O=C(CCC1CCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900362	0	40	0.0	-12.11	295.44	4.01	-8.10
O=C(C1COCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900363	0	35	0.0	-13.15	256.31	2.28	-10.87
CC(F)(F)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900364	0	35	0.0	-11.50	271.33	4.59	-6.91
COCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900365	0	36	0.0	-11.40	272.39	2.76	-8.64
CCOCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900366	0	39	0.0	-11.32	294.23	3.71	-7.61
CC(C)OCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900367	0	39	0.0	-10.77	293.09	3.68	-7.09
COC(=O)N(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900368	0	37	0.0	-14.89	287.94	2.78	-12.11
CC1=CNC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900369	0	34	0.0	-24.97	260.54	4.26	-20.71
O=C(C1=CC=C([N+](=O)[O-])N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900370	0	33	0.0	-17.28	268.63	5.68	-11.60
CN1N=CC=C1C=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900371	0	37	0.0	-21.82	290.67	4.84	-16.98
O=C(COCC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900372	0	37	0.0	-12.71	283.69	4.83	-7.88
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004900373	0	36	0.0	-20.27	275.32	6.31	-13.96
O=C(CC1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900374	0	39	0.0	-9.54	280.47	5.54	-4.00
O=C(CC1=CSC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900375	0	33	0.0	-11.29	267.76	4.79	-6.50
CCC(CC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900376	0	38	0.0	-9.65	266.78	4.70	-4.95
CCCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900377	0	41	0.0	-9.63	303.20	6.02	-3.61
CC(=O)NCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900378	0	36	0.0	-16.82	277.80	1.22	-15.60
O=C(CC1CCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900379	0	37	0.0	-12.14	273.32	3.92	-8.22
COCCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900380	0	37	0.0	-11.62	295.52	3.36	-8.26
CCOC1CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900381	0	37	0.0	-12.23	281.18	4.82	-7.41
CC1=NC=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900382	0	34	0.0	-12.81	263.62	3.48	-9.33
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900383	0	33	0.0	-18.14	257.53	4.88	-13.26
C=CCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900384	0	34	0.0	-11.68	274.65	4.85	-6.83
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=C1	REAL250004900385	0	33	0.0	-18.44	253.41	4.64	-13.80
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N1C	REAL250004900386	0	37	0.0	-13.50	273.99	4.97	-8.53
COCC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900387	0	37	0.0	-18.49	291.16	3.94	-14.55
O=C(C1=NNC(C2CC2)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900388	0	37	0.0	-18.41	288.14	4.93	-13.48
O=C(C1=CC(C2CC2)=NN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900388	1	37	0.0	-12.48	283.93	4.06	-8.42
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)N1C	REAL250004900389	0	40	0.0	-15.36	300.56	5.61	-9.75
O=C(CCC1=CC=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900390	0	36	0.0	-12.18	279.68	4.80	-7.38
O=C(CCC1=CC=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900391	0	36	0.0	-10.42	288.85	5.80	-4.62
O=C(COC1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900392	0	40	0.0	-12.51	296.58	5.32	-7.19
CCC(=O)NC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900393	0	39	0.0	-17.08	297.03	2.83	-14.25
O=C(CCN1C=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900394	0	36	0.0	-13.32	279.60	3.89	-9.43
CC(=O)N(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900395	0	36	0.0	-16.05	273.59	2.83	-13.22
CC(C)SCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900396	0	36	0.0	-11.50	280.12	4.91	-6.59
CCCCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900397	0	39	0.0	-11.26	304.84	5.85	-5.41
CSCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900398	0	33	0.0	-10.49	261.99	4.16	-6.33
CC(C)(C)SCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900399	0	39	0.0	-11.58	296.61	5.38	-6.20
CC1=NOC(C)=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900400	0	38	0.0	-14.86	295.05	4.62	-10.24
O=C(C1CC1(Cl)Cl)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900401	0	30	0.0	-8.89	260.07	4.68	-4.21
CCC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900402	0	36	0.0	-18.81	287.59	6.29	-12.52
COC1=CC=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900403	0	37	0.0	-24.48	283.03	5.32	-19.16
CCCCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900404	0	44	0.0	-9.66	324.69	6.80	-2.86
CC(C)C1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1	REAL250004900405	0	39	0.0	-18.69	296.99	4.69	-14.00
CC(C)C1=NNC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900405	1	39	0.0	-12.09	296.67	3.62	-8.47
CCCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900406	0	36	0.0	-11.37	283.35	5.07	-6.30
CC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900407	0	37	0.0	-17.58	275.27	6.31	-11.27
COC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=N1	REAL250004900408	0	36	0.0	-23.35	278.58	2.30	-21.05
NC(=O)C1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CN1	REAL250004900409	0	35	0.0	-21.09	277.59	-0.38	-21.47
O=C(C=C(C1CC1)C1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900410	0	41	0.0	-17.26	303.35	7.58	-9.68
O=C(C=C1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900411	0	37	0.0	-19.06	273.05	6.19	-12.87
CC1=NN(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900412	0	36	0.0	-12.66	271.71	3.42	-9.24
CN1C=C(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900413	0	39	0.0	-14.01	301.51	4.47	-9.54
CCOC(CC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900414	0	39	0.0	-22.48	286.53	4.80	-17.68
CC(C)COC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900415	0	42	0.0	-22.89	311.86	5.61	-17.28
CCCC(C)=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900416	0	39	0.0	-10.16	289.60	5.47	-4.69
CC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900417	0	36	0.0	-12.03	289.33	5.81	-6.22
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)SC=C1	REAL250004900418	0	36	0.0	-18.91	284.71	6.07	-12.84
CS(=O)(=O)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900419	0	32	0.0	-21.30	258.74	-0.06	-21.36
CC(OCC1CC1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900420	0	40	0.0	-22.70	302.25	5.74	-16.96
CC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900421	0	39	0.0	-9.67	285.60	5.72	-3.95
CC1CCCCC1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900422	0	45	0.0	-9.23	307.48	6.42	-2.81
CC(C)OCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900423	0	36	0.0	-12.44	272.17	4.02	-8.42
O=C(CC(C1CC1)C1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900424	0	43	0.0	-8.90	316.35	7.20	-1.70
C=CCCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900425	0	37	0.0	-12.22	286.21	4.64	-7.58
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(=O)N1	REAL250004900426	0	36	0.0	-20.72	282.81	2.45	-18.27
COCCOCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900427	0	40	0.0	-13.06	306.41	2.22	-10.84
O=C(C1CNC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900428	0	34	0.0	-12.48	253.75	0.44	-12.04
CCCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900429	0	36	0.0	-12.35	273.40	4.07	-8.28
CC(C)CCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900430	0	42	0.0	-12.08	312.46	5.37	-6.71
COCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900431	0	39	0.0	-10.81	293.88	3.53	-7.28
C=CCCOC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900432	0	40	0.0	-22.12	304.70	5.53	-16.59
CC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900433	0	32	0.0	-20.46	261.19	3.60	-16.86
O=C(C=CC1=CSC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900434	0	33	0.0	-19.01	274.46	4.41	-14.60
CN1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900435	0	33	0.0	-12.18	249.63	2.82	-9.36
CN1C=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900436	0	36	0.0	-15.63	280.59	3.63	-12.00
CCN1N=C(C)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900437	0	39	0.0	-12.54	293.40	4.26	-8.28
CC1=CC=CC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900438	0	39	0.0	-12.00	298.63	6.56	-5.44
O=C(C1CCCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900439	0	42	0.0	-18.73	292.46	6.59	-12.14
COC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900440	0	36	0.0	-10.46	270.03	3.50	-6.96
CC1CCCC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900441	0	45	0.0	-9.28	311.03	6.54	-2.74
CCCC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900442	0	41	0.0	-9.23	295.28	5.70	-3.53
CC(C)CC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900443	0	44	0.0	-9.17	312.63	6.23	-2.94
CC1=CC=C(F)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900444	0	36	0.0	-24.51	281.63	6.43	-18.08
O=C(C1CCCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900445	0	37	0.0	-11.05	264.87	3.03	-8.02
O=C(C1=CSC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900446	0	29	0.0	-18.82	238.59	3.58	-15.24
O=C(CC1CC2CCC1C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900447	0	43	0.0	-9.68	302.66	6.49	-3.19
CCC=C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900448	0	36	0.0	-20.84	263.01	5.28	-15.56
O=C(CCCN1C=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900449	0	39	0.0	-15.86	301.12	4.67	-11.19
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=CO1	REAL250004900450	0	32	0.0	-17.66	248.16	2.37	-15.29
CN1C=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1=O	REAL250004900451	0	36	0.0	-24.60	274.95	5.10	-19.50
O=C(C1=COC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900452	0	29	0.0	-18.97	230.56	1.61	-17.36
COC(=O)NCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900453	0	37	0.0	-14.67	288.84	0.63	-14.04
O=C(CC1=CCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900454	0	40	0.0	-10.38	293.07	6.12	-4.26
CC(C)(C)CCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900455	0	44	0.0	-9.60	315.43	6.15	-3.45
CCC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004900456	0	44	0.0	-8.75	301.12	5.84	-2.91
COCC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900457	0	36	0.0	-17.89	269.17	3.26	-14.63
C=CCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900458	0	34	0.0	-12.60	264.79	3.86	-8.74
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=C1F	REAL250004900459	0	36	0.0	-20.00	278.39	6.28	-13.72
O=C(C=CC1CCOCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900460	0	41	0.0	-20.56	306.27	5.22	-15.34
CC1=NN(C)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900461	0	36	0.0	-24.54	277.71	4.04	-20.50
CCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900462	0	36	0.0	-20.14	277.94	4.33	-15.81
COC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900463	0	35	0.0	-19.09	275.60	0.28	-18.81
CCCCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900464	0	39	0.0	-12.18	294.89	4.86	-7.32
O=C(CC1CCOCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900465	0	40	0.0	-10.39	288.16	3.76	-6.63
O=C(C1CC2=CC=CC=C21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900466	0	37	0.0	-11.67	275.58	6.40	-5.27
CC1CCCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900467	0	42	0.0	-19.10	291.42	6.36	-12.74
O=C(CCC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900468	0	36	0.0	-9.83	270.33	5.24	-4.59
CC(C)C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900469	0	38	0.0	-18.70	273.19	5.27	-13.43
O=C(C1CCSCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900470	0	37	0.0	-9.88	275.93	5.16	-4.72
CC(C)N1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900471	0	39	0.0	-19.75	297.01	5.50	-14.25
CC1CCC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900472	0	45	0.0	-9.25	317.91	6.78	-2.47
CC(CC1CCCC1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900473	0	45	0.0	-19.13	317.36	7.34	-11.79
O=C(C1CC2CCC1O2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900474	0	38	0.0	-24.46	276.96	4.17	-20.29
CCCC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900475	0	38	0.0	-9.23	271.44	4.89	-4.34
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=NN1C	REAL250004900476	0	35	0.0	-17.65	269.34	3.05	-14.60
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CS1	REAL250004900477	0	36	0.0	-20.70	285.44	6.20	-14.50
CC(C)(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900478	0	41	0.0	-9.58	293.93	5.38	-4.20
O=C(C1CC=CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900479	0	34	0.0	-18.57	254.43	5.36	-13.21
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CSC=C1	REAL250004900480	0	36	0.0	-8.83	279.98	5.50	-3.33
O=C(C=CC1CCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900481	0	43	0.0	-18.48	315.29	7.60	-10.88
CSCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900482	0	39	0.0	-10.63	304.94	5.70	-4.93
O=C(CC1CCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900483	0	37	0.0	-10.47	271.42	2.97	-7.50
CC1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900484	0	42	0.0	-9.47	296.97	6.05	-3.42
O=C(C1CCCCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900485	0	45	0.0	-17.90	299.86	6.90	-11.00
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CO1	REAL250004900486	0	36	0.0	-24.01	276.30	5.64	-18.37
CC1=CC(F)=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900487	0	36	0.0	-17.25	281.25	6.41	-10.84
O=C(CC1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900488	0	36	0.0	-9.75	265.05	4.98	-4.77
CCC(C)(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900489	0	41	0.0	-8.76	284.67	5.29	-3.47
CC1=CC=C(C(C)C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900490	0	39	0.0	-24.06	299.63	6.51	-17.55
O=C(CCCC1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900491	0	45	0.0	-9.53	324.49	7.08	-2.45
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CCCC1	REAL250004900492	0	42	0.0	-9.47	293.72	6.02	-3.45
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(F)=C1	REAL250004900493	0	36	0.0	-24.97	281.62	6.45	-18.52
CC1=CSC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900494	0	33	0.0	-20.23	262.59	5.25	-14.98
N#CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900495	0	31	0.0	-18.64	265.96	5.30	-13.34
CC1=CC(C)=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900496	0	36	0.0	-17.91	275.55	5.46	-12.45
O=C(CCC1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900497	0	39	0.0	-9.60	286.93	5.77	-3.83
C=CCOCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900498	0	40	0.0	-11.47	307.13	4.29	-7.18
O=C(C1=COCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900499	0	32	0.0	-20.92	239.71	3.21	-17.71
O=C(CCC(F)(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900500	0	32	0.0	-9.91	256.85	4.07	-5.84
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900501	0	36	0.0	-19.60	266.52	5.59	-14.01
O=C(CC1CCCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900502	0	45	0.0	-9.20	308.82	6.56	-2.64
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CN(C)N=C1	REAL250004900503	0	39	0.0	-26.54	297.28	4.77	-21.77
O=C(CCC1=COC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900504	0	36	0.0	-12.23	279.44	4.64	-7.59
CC1=CC=CN=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900505	0	35	0.0	-17.11	270.64	3.80	-13.31
CC1(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1(C)C	REAL250004900506	0	42	0.0	-8.49	299.30	5.75	-2.74
CCOCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900507	0	36	0.0	-10.79	272.79	2.96	-7.83
O=C(CCC1CCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900508	0	40	0.0	-11.58	292.70	3.69	-7.89
N#CC1=CSC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900509	0	31	0.0	-23.54	265.30	5.10	-18.44
C=CCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900510	0	36	0.0	-9.87	273.03	5.03	-4.84
CC1=CC=C(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900511	0	39	0.0	-12.07	301.34	5.64	-6.43
COC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900512	0	36	0.0	-14.24	280.97	2.86	-11.38
O=C(COC1CCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900513	0	38	0.0	-14.41	287.23	2.75	-11.66
O=C(C1CC12CCCC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900514	0	40	0.0	-10.13	290.19	6.13	-4.00
O=C(C1CC(F)(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900515	0	33	0.0	-10.17	253.59	4.48	-5.69
O=C(C1=CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900516	0	34	0.0	-10.53	255.74	4.61	-5.92
CN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900517	0	34	0.0	-14.11	263.16	4.67	-9.44
O=C(C=C1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900518	0	34	0.0	-19.04	257.23	5.66	-13.38
O=C(CC1CCCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900519	0	40	0.0	-12.19	291.35	4.80	-7.39
COCC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900520	0	39	0.0	-10.80	288.48	3.40	-7.40
CC(C)N1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900521	0	39	0.0	-12.30	291.90	4.24	-8.06
O=C(CC1=CC=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900522	0	35	0.0	-13.72	272.61	4.06	-9.66
CC1(C)CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900523	0	45	0.0	-8.93	307.42	6.24	-2.69
O=C(C1CCNC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900524	0	37	0.0	-15.91	271.37	1.43	-14.48
CC1=NOC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900525	0	37	0.0	-12.89	290.19	2.29	-10.60
CCC1(C)CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900526	0	39	0.0	-9.59	281.75	5.39	-4.20
O=C(C1CC12CCC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900527	0	37	0.0	-18.85	276.51	6.37	-12.48
CCC(CC)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900528	0	41	0.0	-9.37	287.80	5.44	-3.93
O=C(C1=CN=CC(F)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900529	0	32	0.0	-19.06	252.58	3.78	-15.28
CCC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)CC	REAL250004900530	0	39	0.0	-17.09	287.78	6.30	-10.79
CC1=CN=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900531	0	35	0.0	-18.66	269.37	4.45	-14.21
CC1CCC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900532	0	42	0.0	-9.51	301.86	6.16	-3.35
CC1CCC(=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900533	0	40	0.0	-18.45	294.43	6.85	-11.60
O=C(C1CCSC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900534	0	34	0.0	-11.55	255.95	4.55	-7.00
O=C(CCC1=NN=CN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900535	0	35	0.0	-17.82	272.92	4.09	-13.73
O=C(CCC1=NNC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900535	1	35	0.0	-16.52	273.24	3.71	-12.81
CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900536	0	36	0.0	-9.64	261.24	4.94	-4.70
CC1=C(C)OC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900537	0	36	0.0	-18.79	278.94	5.57	-13.22
COC(=O)CC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900538	0	38	0.0	-11.77	282.98	4.13	-7.64
C=CCC(CC=C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900539	0	40	0.0	-9.79	296.04	5.90	-3.89
CSC=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900540	0	31	0.0	-18.28	254.00	4.60	-13.68
CCC1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900541	0	40	0.0	-24.22	294.46	5.27	-18.95
CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1F	REAL250004900542	0	36	0.0	-25.68	280.38	6.39	-19.29
CC1(C)C[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900543	0	36	0.0	-9.79	265.51	4.79	-5.00
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1	REAL250004900544	0	35	0.0	-18.74	270.77	5.46	-13.28
CC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900545	0	36	0.0	-14.14	280.13	4.85	-9.29
CCCC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004900546	0	44	0.0	-9.05	298.04	5.98	-3.07
CC(C)N1C=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900547	0	40	0.0	-13.12	295.21	5.88	-7.24
COC1=NC=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900548	0	36	0.0	-14.46	282.01	1.77	-12.69
CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCCCC1	REAL250004900549	0	45	0.0	-8.74	304.99	6.43	-2.31
O=C(C1SCCS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900550	0	32	0.0	-19.24	261.22	5.15	-14.09
O=C(CC1=CC=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900551	0	33	0.0	-13.61	257.96	4.03	-9.58
CSC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900552	0	36	0.0	-10.37	277.78	4.71	-5.66
CCCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900553	0	38	0.0	-17.47	295.88	4.26	-13.21
CC1=CC(F)=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900554	0	36	0.0	-11.14	279.98	5.64	-5.50
CCC(SC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900555	0	36	0.0	-10.69	274.29	4.62	-6.07
CC1(OCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1	REAL250004900556	0	40	0.0	-12.78	295.02	5.11	-7.67
O=C(C1CCCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900557	0	37	0.0	-12.57	265.69	4.28	-8.29
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1	REAL250004900558	0	37	0.0	-19.32	270.47	5.96	-13.36
NC(=O)C1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900559	0	34	0.0	-20.11	274.23	0.95	-19.16
CCC(C)OCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900560	0	39	0.0	-12.39	293.08	4.82	-7.57
CC1(C)CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900561	0	36	0.0	-18.20	265.73	5.53	-12.67
O=C(C1CCCCS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900562	0	37	0.0	-18.69	281.08	5.98	-12.71
CC1CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900563	0	39	0.0	-9.28	276.23	5.37	-3.91
COCCCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900564	0	40	0.0	-14.16	307.39	3.10	-11.06
CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1=O	REAL250004900565	0	41	0.0	-24.61	299.86	5.74	-18.87
CC(C)(C)OCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900566	0	39	0.0	-12.56	286.09	4.40	-8.16
COCCCC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900567	0	42	0.0	-11.71	307.91	4.08	-7.63
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC(=O)N1	REAL250004900568	0	36	0.0	-31.36	277.53	3.10	-28.26
O=C(CCCC(F)(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900569	0	35	0.0	-11.27	278.33	4.84	-6.43
CCCC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)CCC	REAL250004900570	0	45	0.0	-16.96	326.60	7.71	-9.25
CC1CC(=O)CCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900571	0	41	0.0	-12.20	295.63	5.11	-7.09
CSC(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900572	0	39	0.0	-10.44	299.73	5.46	-4.98
C#CCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900573	0	37	0.0	-10.97	287.48	5.76	-5.21
CC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(C)=N1	REAL250004900574	0	37	0.0	-13.41	285.51	3.44	-9.97
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=N1	REAL250004900575	0	32	0.0	-18.89	248.29	1.34	-17.55
CC1=NC(C)=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900576	0	35	0.0	-18.56	270.62	2.07	-16.49
CCC1=NN(C)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900577	0	39	0.0	-13.57	301.38	4.00	-9.57
O=C(CCC1=CC=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900578	0	38	0.0	-12.75	293.53	4.91	-7.84
CC1(C)CCCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900579	0	45	0.0	-9.74	306.22	6.46	-3.28
COC(=O)N[C@@H](C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900580	0	37	0.0	-18.31	285.90	1.36	-16.95
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)=C1CCCC1	REAL250004900581	0	40	0.0	-10.34	295.43	5.93	-4.41
O=C(CCC1=CC=NC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900582	0	38	0.0	-12.25	293.49	4.94	-7.31
O=C(CCC1=CC=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900583	0	38	0.0	-12.84	292.80	4.94	-7.90
C#CCOCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900584	0	35	0.0	-12.42	278.57	3.50	-8.92
CCC(CC)C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900585	0	44	0.0	-8.84	298.96	5.82	-3.02
CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCO1	REAL250004900586	0	40	0.0	-20.22	283.61	4.17	-16.05
CC1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900587	0	39	0.0	-19.11	282.91	6.16	-12.95
O=C(C1=CC=[N+]([O-])C=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900588	0	33	0.0	-29.32	260.99	4.27	-25.05
O=C(C1=CN=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900589	0	31	0.0	-18.85	243.52	3.61	-15.24
O=C(C1CC12CCOC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900590	0	38	0.0	-10.17	281.34	3.50	-6.67
O=C(C1=CCOCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900591	0	35	0.0	-11.39	263.35	2.79	-8.60
CC#CCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900592	0	37	0.0	-12.08	287.81	5.93	-6.15
O=C(C1C=CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900593	0	37	0.0	-10.38	264.18	5.25	-5.13
O=C(CN1CCOCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900594	0	39	0.0	-11.33	283.70	0.82	-10.51
NC(=O)C1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004900595	0	34	0.0	-14.72	274.89	-0.04	-14.76
CC(=O)NCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900596	0	33	0.0	-15.22	255.96	0.51	-14.71
CC1=NSC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900597	0	32	0.0	-20.02	253.99	3.82	-16.20
CCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1C	REAL250004900598	0	39	0.0	-20.88	298.67	5.34	-15.54
CN1CCOCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900599	0	39	0.0	-12.15	280.30	0.60	-11.55
C#CCCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900600	0	40	0.0	-11.39	308.98	6.54	-4.85
CC1CC(C)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900601	0	45	0.0	-8.82	305.00	6.47	-2.35
CC1(C)CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900602	0	42	0.0	-19.06	302.58	6.66	-12.40
CCCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900603	0	39	0.0	-20.23	298.43	5.00	-15.23
COC(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900604	0	39	0.0	-10.56	291.97	3.53	-7.03
C[C@H](C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004900605	0	39	0.0	-9.43	289.30	6.48	-2.95
C[C@@H](C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004900606	0	39	0.0	-20.90	294.08	7.06	-13.84
CCC(C)C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900607	0	41	0.0	-9.43	285.18	5.37	-4.06
CC(C)OCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900608	0	42	0.0	-11.24	314.50	4.46	-6.78
COC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1	REAL250004900609	0	40	0.0	-11.60	291.77	4.50	-7.10
CC1OCCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900610	0	40	0.0	-10.83	278.08	4.53	-6.30
C#CCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900611	0	34	0.0	-11.32	266.00	4.99	-6.33
O=C(CCC1=CC=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900612	0	38	0.0	-12.84	292.80	4.94	-7.90
CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900613	0	36	0.0	-10.02	269.00	4.92	-5.10
O=C(CCC1=CC=NC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900614	0	37	0.0	-13.00	287.78	4.72	-8.28
CCC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900615	0	38	0.0	-9.27	273.77	4.94	-4.33
CCN1C=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900616	0	39	0.0	-14.44	301.58	4.55	-9.89
CC(C)N1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900617	0	39	0.0	-14.13	298.60	4.06	-10.07
O=C(C=CC1=CC=CN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900618	0	35	0.0	-21.27	273.15	5.12	-16.15
CC(=O)N1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900619	0	37	0.0	-16.34	281.24	2.81	-13.53
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004900620	0	33	0.0	-12.55	258.63	3.83	-8.72
O=C(CC1=NNC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900621	0	33	0.0	-16.88	256.59	2.32	-14.56
O=C(CC1=CC=NN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900621	1	33	0.0	-13.50	257.12	2.21	-11.29
CC[C@H]1CC[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900622	0	45	0.0	-9.87	313.44	6.61	-3.26
CC(C)C1(C)CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900623	0	42	0.0	-19.08	304.11	6.71	-12.37
COC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1C	REAL250004900624	0	37	0.0	-20.51	280.76	2.46	-18.05
CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CO1	REAL250004900625	0	37	0.0	-19.78	274.32	3.68	-16.10
CC(C)C(F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900626	0	35	0.0	-21.06	261.90	5.02	-16.04
CCN1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900627	0	36	0.0	-12.13	271.55	3.67	-8.46
O=C(C1=CCCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900628	0	40	0.0	-19.48	278.74	6.24	-13.24
O=C(CC1=COC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900629	0	33	0.0	-12.83	258.51	3.81	-9.02
O=C(CCN1C=CN=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900630	0	35	0.0	-16.06	273.73	2.63	-13.43
CN1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1=O	REAL250004900631	0	37	0.0	-20.24	277.77	2.79	-17.45
CC1(C)CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900632	0	42	0.0	-9.27	290.82	5.69	-3.58
CN1N=CC=C1CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900633	0	39	0.0	-13.59	298.88	4.24	-9.35
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1(F)CCCC1	REAL250004900634	0	36	0.0	-15.66	263.49	5.34	-10.32
CCC1=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004900635	0	35	0.0	-17.27	274.05	3.11	-14.16
O=C(CC1C=CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900636	0	40	0.0	-9.85	289.65	6.06	-3.79
CC(=O)CCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900637	0	37	0.0	-15.95	283.40	4.37	-11.58
CC1CCCC1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900638	0	42	0.0	-9.46	300.70	6.13	-3.33
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004900639	0	39	0.0	-20.47	294.10	7.09	-13.38
O=C(C1=CC=NC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900640	0	31	0.0	-16.85	243.51	4.62	-12.23
CC1=CC(C)=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900641	0	38	0.0	-18.74	292.43	6.06	-12.68
O=C(C1CCC(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900642	0	36	0.0	-22.81	268.91	5.55	-17.26
CC1CC(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900643	0	40	0.0	-10.87	292.29	4.71	-6.16
O=C([C@H]1C[C@@H]1C(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900644	0	33	0.0	-24.16	263.81	5.42	-18.74
CCCCC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900645	0	41	0.0	-9.95	294.04	5.73	-4.22
CN1N=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900646	0	32	0.0	-14.00	244.78	1.12	-12.88
O=C(C1CCCOCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900647	0	40	0.0	-10.30	279.57	4.00	-6.30
COC(C)(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900648	0	39	0.0	-11.75	279.52	4.05	-7.70
O=C(C1=NC=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900649	0	29	0.0	-24.56	239.47	2.69	-21.87
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C(C#N)O1	REAL250004900650	0	34	0.0	-12.71	278.53	4.38	-8.33
CC(C)(C#N)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900651	0	36	0.0	-10.79	269.69	4.42	-6.37
O=C(C1CCC(F)(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900652	0	36	0.0	-24.04	274.71	5.70	-18.34
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CO1	REAL250004900653	0	36	0.0	-12.57	278.57	4.59	-7.98
O=C(CC1CCCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900654	0	40	0.0	-10.96	288.07	3.80	-7.16
O=C(CCC1=CN=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900655	0	37	0.0	-13.24	287.59	3.07	-10.17
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CN1C	REAL250004900656	0	37	0.0	-14.68	280.75	5.08	-9.60
CC1COCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900657	0	40	0.0	-20.99	289.83	4.25	-16.74
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NS1	REAL250004900658	0	32	0.0	-17.45	260.47	4.62	-12.83
CCC1=CN=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900659	0	38	0.0	-19.02	289.39	5.13	-13.89
O=C(C1=COC(C2CC2)=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900660	0	36	0.0	-16.98	284.03	3.91	-13.07
CC(=O)C1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900661	0	35	0.0	-18.98	281.61	4.77	-14.21
O=C(CCOCC(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900662	0	36	0.0	-14.50	285.80	3.28	-11.22
CC1C(=O)CCC1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900663	0	41	0.0	-11.42	299.13	5.07	-6.35
O=C(CCC(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900664	0	32	0.0	-10.77	251.36	3.95	-6.82
CC=C(CC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900665	0	36	0.0	-9.65	268.41	4.83	-4.82
O=C(CC1OCCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900666	0	38	0.0	-13.27	282.56	3.30	-9.97
O=C(CC1OCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900667	0	35	0.0	-13.22	264.34	2.37	-10.85
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=N1	REAL250004900668	0	35	0.0	-21.22	268.12	4.43	-16.79
CN1N=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1C#N	REAL250004900669	0	34	0.0	-24.28	277.72	3.64	-20.64
CN1C=CC(C=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900670	0	38	0.0	-20.91	296.78	6.95	-13.96
CCC(C)C(OC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900671	0	42	0.0	-11.25	295.25	4.17	-7.08
COC1=CN=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900672	0	35	0.0	-12.51	276.24	0.98	-11.53
O=C(C[C@H]1CCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900673	0	37	0.0	-10.83	271.62	2.97	-7.86
O=C(C1=C(Cl)OC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900674	0	30	0.0	-22.14	252.53	4.42	-17.72
CCC(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900675	0	41	0.0	-9.61	296.05	5.63	-3.98
O=C(C1=C2CCCC2=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900676	0	37	0.0	-19.84	281.32	6.00	-13.84
CCC1OCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900677	0	40	0.0	-19.60	295.67	4.59	-15.01
CN1C(=O)CCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900678	0	37	0.0	-28.75	278.70	3.58	-25.17
CC1(C)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900679	0	39	0.0	-9.04	275.73	5.04	-4.00
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CS1	REAL250004900680	0	33	0.0	-20.35	265.33	5.51	-14.84
CC1=COC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1C	REAL250004900681	0	36	0.0	-18.61	275.32	5.34	-13.27
O=C(COC(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900682	0	30	0.0	-13.31	241.65	2.67	-10.64
CCCC1=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004900683	0	38	0.0	-16.80	295.55	3.86	-12.94
CN1N=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900684	0	32	0.0	-18.54	252.26	2.48	-16.06
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CS1	REAL250004900685	0	33	0.0	-11.55	265.28	4.68	-6.87
CN1N=CC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900686	0	38	0.0	-14.15	295.48	2.87	-11.28
O=C(CC1CCC2CC21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900687	0	40	0.0	-9.50	290.89	6.26	-3.24
O=C(CCC1=CN=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900688	0	37	0.0	-12.50	288.25	4.72	-7.78
CC[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900689	0	36	0.0	-10.63	270.91	5.07	-5.56
O=C(C1CC1(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900690	0	30	0.0	-10.52	240.72	3.79	-6.73
O=C(CCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900691	0	41	0.0	-15.41	314.52	5.98	-9.43
O=C(CSC(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900692	0	30	0.0	-11.94	253.53	3.79	-8.15
CC(C)C[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900693	0	42	0.0	-9.86	310.08	6.35	-3.51
CC1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1C	REAL250004900694	0	45	0.0	-9.06	303.80	6.40	-2.66
C=C[C@@H]1OCC[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900695	0	38	0.0	-23.02	286.98	4.26	-18.76
CC(C)CCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900696	0	41	0.0	-9.75	299.27	5.75	-4.00
CCCC1CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900697	0	45	0.0	-9.71	309.27	6.92	-2.79
N#CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CS1	REAL250004900698	0	31	0.0	-10.87	266.26	4.50	-6.37
O=C(C1=NSC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900699	0	29	0.0	-17.32	237.78	3.80	-13.52
CCC1CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900700	0	42	0.0	-19.11	303.46	6.83	-12.28
C#CCOC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900701	0	35	0.0	-25.45	276.17	4.71	-20.74
CCC(C)=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900702	0	36	0.0	-10.30	268.11	4.69	-5.61
O=C(C=CC1CCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900703	0	38	0.0	-22.61	288.11	4.36	-18.25
O=C(C1=NN2CCCC2=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900704	0	37	0.0	-21.67	281.14	4.94	-16.73
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C(C#N)N1	REAL250004900705	0	35	0.0	-19.40	280.58	4.48	-14.92
O=C(C1=C2CCCN2N=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900706	0	37	0.0	-21.48	282.01	4.32	-17.16
O=C(CSC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900707	0	34	0.0	-11.69	272.36	5.09	-6.60
CN1C=CC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900708	0	39	0.0	-15.12	301.44	4.39	-10.73
CC1=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=NN1C	REAL250004900709	0	39	0.0	-16.05	299.55	4.15	-11.90
O=C([C@H]1C[C@@H]1C1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900710	0	37	0.0	-20.15	283.07	6.69	-13.46
CCN1N=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900711	0	35	0.0	-18.34	274.21	3.34	-15.00
CNC(=O)NCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900712	0	38	0.0	-17.65	292.87	-0.12	-17.77
CCC1CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900713	0	36	0.0	-19.81	272.14	5.89	-13.92
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)(F)F	REAL250004900714	0	35	0.0	-26.35	263.27	4.81	-21.54
CCN1N=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900715	0	35	0.0	-13.83	266.59	1.97	-11.86
N#CCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900716	0	33	0.0	-14.95	259.57	4.20	-10.75
CCN1N=C(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900717	0	38	0.0	-17.57	292.28	3.85	-13.72
O=C(C(F)=C1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900718	0	37	0.0	-14.69	277.04	6.15	-8.54
O=C(C1CC2CCC1CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900719	0	43	0.0	-8.89	289.23	6.33	-2.56
N#CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900720	0	34	0.0	-15.23	265.53	4.51	-10.72
CC1=CSC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900721	0	33	0.0	-19.21	265.94	5.38	-13.83
CCCC(OC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900722	0	39	0.0	-22.04	290.54	4.76	-17.28
CN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900723	0	33	0.0	-21.48	257.30	4.11	-17.37
O=C(C1=C(C2CC2)OC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900724	0	36	0.0	-18.62	280.28	3.89	-14.73
O=C(C1=C(F)C=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900725	0	30	0.0	-25.08	250.39	4.75	-20.33
COCC(C)C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900726	0	42	0.0	-21.67	302.96	4.28	-17.39
CCC[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900727	0	39	0.0	-10.56	293.09	5.76	-4.80
O=C(C1=CN=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900728	0	29	0.0	-21.50	238.01	2.73	-18.77
CC1=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)O1	REAL250004900729	0	35	0.0	-17.15	272.15	3.11	-14.04
O=C(CCCC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900730	0	39	0.0	-9.78	291.87	6.03	-3.75
O=C(CCC1=NC=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900731	0	37	0.0	-15.01	288.81	3.88	-11.13
CC(C)N1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900732	0	38	0.0	-16.54	292.86	4.02	-12.52
CC(C)(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900733	0	42	0.0	-8.81	294.28	6.05	-2.76
CCC1=NC(C)=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900734	0	38	0.0	-17.68	291.77	2.83	-14.85
O=C(C1=C(C2CC2)N=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900735	0	36	0.0	-19.46	279.91	2.95	-16.51
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1(F)CCCCC1	REAL250004900736	0	39	0.0	-14.79	280.00	5.92	-8.87
N#CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900737	0	33	0.0	-17.90	270.30	5.10	-12.80
O=C(C1CCCSC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900738	0	37	0.0	-10.64	274.08	5.14	-5.50
O=C(C1=NN2CCOC2=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900739	0	35	0.0	-20.80	272.04	2.05	-18.75
CC1CC1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900740	0	36	0.0	-9.80	267.59	5.10	-4.70
CN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900741	0	32	0.0	-17.96	252.42	2.65	-15.31
CN1C=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900742	0	33	0.0	-15.48	249.87	3.87	-11.61
CC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900743	0	38	0.0	-13.30	294.22	4.67	-8.63
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1(F)CCOC1	REAL250004900744	0	34	0.0	-14.85	254.47	2.84	-12.01
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1(CCF)CC1	REAL250004900745	0	36	0.0	-9.53	271.52	5.13	-4.40
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CN1C	REAL250004900746	0	40	0.0	-14.37	303.43	5.83	-8.54
CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCCC1	REAL250004900747	0	42	0.0	-9.07	295.05	5.96	-3.11
N#CCCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900748	0	39	0.0	-15.59	302.55	5.76	-9.83
CCOC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900749	0	40	0.0	-11.14	297.23	4.10	-7.04
O=C(CC1CC2CCC1O2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900750	0	41	0.0	-11.57	296.17	4.06	-7.51
CC1(C)CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900751	0	43	0.0	-10.03	308.07	6.14	-3.89
CC1CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900752	0	40	0.0	-20.56	284.04	6.22	-14.34
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900753	0	34	0.0	-17.11	265.22	3.94	-13.17
O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900754	0	38	0.0	-24.32	276.79	4.18	-20.14
CC(C)CCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900755	0	44	0.0	-9.56	320.76	6.53	-3.03
O=C(C1C[C@H]2CC(=O)[C@@H]1C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900756	0	39	0.0	-15.01	276.92	6.29	-8.72
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CCC1	REAL250004900757	0	39	0.0	-19.22	283.50	6.13	-13.09
CCC(CC(F)F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900758	0	38	0.0	-10.16	278.58	5.06	-5.10
CCC(C)(C)OCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900759	0	42	0.0	-12.29	303.02	5.07	-7.22
CC(C)(C)C1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900760	0	45	0.0	-9.67	314.81	6.46	-3.21
CC1=CN(C)N=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900761	0	36	0.0	-21.25	275.88	4.71	-16.54
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N(C)N=C1	REAL250004900762	0	36	0.0	-13.97	279.96	3.46	-10.51
COCC(C)(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900763	0	42	0.0	-10.04	302.05	4.02	-6.02
O=C(C1CCC(F)CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900764	0	39	0.0	-18.80	286.89	6.25	-12.55
CCC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900765	0	38	0.0	-14.01	288.97	5.41	-8.60
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1C	REAL250004900766	0	38	0.0	-18.42	287.14	5.92	-12.50
O=C(CC1CC(F)(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900767	0	36	0.0	-10.91	278.37	5.14	-5.77
COC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=NN1C	REAL250004900768	0	37	0.0	-22.43	288.55	2.29	-20.14
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900769	0	32	0.0	-13.01	257.35	3.95	-9.06
O=C(C1CC2C=CC1C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900770	0	38	0.0	-9.45	271.12	5.63	-3.82
COC(CC(C)C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900771	0	42	0.0	-21.84	306.10	5.56	-16.28
O=C(C1CCC2CC2C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900772	0	40	0.0	-9.17	277.90	5.96	-3.21
O=C(C1CC12CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900773	0	34	0.0	-10.62	260.44	5.07	-5.55
CC1=C(F)C=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900774	0	36	0.0	-11.20	279.02	5.59	-5.61
CC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)N1C=CC=N1	REAL250004900775	0	39	0.0	-12.55	294.26	4.33	-8.22
O=C(C(F)=C1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900776	0	34	0.0	-14.87	260.70	5.66	-9.21
CC1CCCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900777	0	42	0.0	-9.46	290.88	5.91	-3.55
O=C(C1CCCC(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900778	0	39	0.0	-21.53	286.93	6.25	-15.28
CC1=C(C)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900779	0	43	0.0	-10.46	304.57	6.62	-3.84
O=C(C1CC2(CCC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900780	0	40	0.0	-9.62	289.21	6.15	-3.47
COC1=CC=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900781	0	36	0.0	-20.63	278.24	4.12	-16.51
CCN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900782	0	36	0.0	-20.60	278.32	4.99	-15.61
O=C(C=CC1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900783	0	40	0.0	-18.81	297.08	6.97	-11.84
O=C(C1CCC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900784	0	35	0.0	-20.57	265.46	4.61	-15.96
COCC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900785	0	40	0.0	-11.35	300.72	4.03	-7.32
CN1C=CC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900786	0	36	0.0	-17.97	279.56	3.65	-14.32
C=CCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900787	0	36	0.0	-17.51	286.86	4.07	-13.44
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900788	0	45	0.0	-10.25	327.44	6.77	-3.48
COC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900789	0	34	0.0	-17.77	269.19	4.45	-13.32
N#CCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900790	0	36	0.0	-14.35	281.05	4.98	-9.37
CC(=CC1=CC=CO1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900791	0	37	0.0	-21.23	276.69	5.53	-15.70
C[C@H]1CC[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900792	0	42	0.0	-18.70	301.29	6.77	-11.93
CC(C)C1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CN1	REAL250004900793	0	40	0.0	-21.27	301.62	5.54	-15.73
O=C([C@@H]1C[C@H]1C1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900794	0	40	0.0	-10.45	297.49	6.37	-4.08
O=C([C@@H]1C[C@@H]2C=C[C@H]1CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900795	0	41	0.0	-21.26	291.62	6.81	-14.45
CC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)N1C=CN=C1	REAL250004900796	0	39	0.0	-12.51	294.90	5.83	-6.68
CCN1C=CC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900797	0	39	0.0	-17.43	300.79	4.51	-12.92
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)[C@]12C[C@H]1COC2	REAL250004900798	0	35	0.0	-18.08	263.28	3.59	-14.49
O=C(C1CC1C1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900799	0	43	0.0	-9.58	306.59	6.77	-2.81
CC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)(C)C	REAL250004900800	0	42	0.0	-17.30	302.16	6.55	-10.75
CN1C=C(C=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900801	0	36	0.0	-22.73	289.07	3.73	-19.00
O=C(C1CC2CC2C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900802	0	37	0.0	-9.52	267.15	5.51	-4.01
CC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CO1	REAL250004900803	0	37	0.0	-17.34	287.56	5.96	-11.38
O=C(C1CCCC2CC21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900804	0	40	0.0	-19.68	287.47	6.73	-12.95
O=C(C1=CC=C(CF)C=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900805	0	36	0.0	-21.53	281.73	6.46	-15.07
O=C(CCC1CC1(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900806	0	36	0.0	-11.29	282.37	5.38	-5.91
CC1=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=C1	REAL250004900807	0	36	0.0	-14.04	278.65	4.66	-9.38
O=C(C1=CN=C2CCCN12)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900808	0	37	0.0	-18.09	282.29	4.40	-13.69
CC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(N)=N1	REAL250004900809	0	36	0.0	-13.68	280.36	1.72	-11.96
CC(CC1=CC=CO1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900810	0	39	0.0	-19.32	295.64	5.91	-13.41
CC1(C)CCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900811	0	39	0.0	-9.01	275.28	5.35	-3.66
CC[C@@H]1CCO[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900812	0	40	0.0	-23.32	284.14	5.05	-18.27
O=C(C1=CN(C2CC2)N=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900813	0	36	0.0	-17.22	282.47	4.16	-13.06
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CCCC=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900815	0	36	0.0	-18.77	274.35	5.85	-12.92
O=C(C1=NC=CC=C1F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900816	0	32	0.0	-23.54	253.13	4.81	-18.73
CC1=COC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900817	0	33	0.0	-12.53	259.12	3.79	-8.74
COCC(OC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900818	0	37	0.0	-20.91	282.08	2.47	-18.44
CC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CO1	REAL250004900819	0	39	0.0	-11.56	296.12	5.37	-6.19
CCCC(OCC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900820	0	42	0.0	-22.07	312.38	5.72	-16.35
COC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900821	0	37	0.0	-11.14	275.38	3.12	-8.02
CCOC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900822	0	40	0.0	-12.20	293.62	5.45	-6.75
O=C(C=CC1=CC=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900823	0	34	0.0	-18.44	278.32	6.30	-12.14
O=C(C1=CN(C2CC2)N=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900824	0	37	0.0	-19.96	286.34	4.99	-14.97
O=C(CC1=CSC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900825	0	32	0.0	-14.51	260.70	3.06	-11.45
O=C([C@@H]1COC(=O)N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900826	0	32	0.0	-16.01	246.20	-0.43	-16.44
O=C(C1CCCC2(CC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900827	0	43	0.0	-19.18	311.48	7.39	-11.79
CCCN1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900828	0	39	0.0	-11.87	292.90	4.39	-7.48
CC1=CN=CN1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900829	0	36	0.0	-15.33	279.24	5.38	-9.95
COC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CCC1	REAL250004900830	0	40	0.0	-21.87	294.16	5.37	-16.50
O=C([C@H]1[C@@H]2COC[C@@H]21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900831	0	35	0.0	-17.96	264.63	3.86	-14.10
O=C([C@H]1C[C@H]2C[C@H]2C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900832	0	37	0.0	-10.03	267.04	5.59	-4.44
O=C(C1CCC2(CC2)CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900833	0	43	0.0	-19.00	312.12	7.46	-11.54
O=C(C1CC2(CC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900834	0	37	0.0	-9.64	272.55	5.69	-3.95
CN1C=C(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900835	0	38	0.0	-17.42	295.40	3.18	-14.24
CC1=CC=NN1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900836	0	36	0.0	-14.60	278.44	3.67	-10.93
CC1=NOC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900837	0	32	0.0	-11.88	253.52	3.18	-8.70
CCC1=NOC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900838	0	35	0.0	-21.95	272.97	4.68	-17.27
O=C([C@@H]1C[C@H]1C1=CC=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900839	0	37	0.0	-12.90	290.26	5.39	-7.51
CCC(NC(C)=O)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900840	0	39	0.0	-13.36	285.29	1.90	-11.46
O=C([C@H]1CCC(=O)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900841	0	33	0.0	-15.87	251.34	4.32	-11.55
CN1C(=O)OCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900842	0	35	0.0	-30.21	271.57	2.90	-27.31
CC1=CC(C)=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900843	0	36	0.0	-18.75	284.80	6.12	-12.63
O=C(C1CC(C2CC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900844	0	40	0.0	-9.44	293.68	6.50	-2.94
CC1C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1C1CC1	REAL250004900845	0	40	0.0	-17.37	288.23	6.88	-10.49
O=C(C1CCCC12CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900846	0	40	0.0	-10.06	285.14	6.12	-3.94
O=C(C1=CC=CN=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900847	0	31	0.0	-17.79	244.35	3.37	-14.42
CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(C)O1	REAL250004900848	0	40	0.0	-9.94	287.87	3.78	-6.16
O=C(C1CC2CC1C1CC12)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900849	0	41	0.0	-9.18	275.62	6.07	-3.11
CCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(C)=N1	REAL250004900850	0	39	0.0	-13.62	301.92	4.14	-9.48
COCC=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900851	0	34	0.0	-20.99	265.12	3.35	-17.64
CC1=CN=C(F)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900852	0	35	0.0	-13.84	278.15	3.79	-10.05
CC1=CC(F)=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900853	0	35	0.0	-12.83	275.92	3.60	-9.23
N#CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004900854	0	31	0.0	-12.32	257.61	3.54	-8.78
CC1=CON=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900855	0	32	0.0	-17.87	248.87	4.22	-13.65
CC1CC1C1CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900856	0	40	0.0	-10.00	297.00	6.27	-3.73
CCN1N=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1C	REAL250004900857	0	39	0.0	-15.17	299.58	4.04	-11.13
O=C([C@@H]1OC[C@@H]2CCC[C@@H]21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900858	0	41	0.0	-12.03	288.04	5.08	-6.95
CN1N=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900859	0	31	0.0	-19.38	247.08	2.01	-17.37
O=C(C1=CN=C(C2CC2)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900860	0	36	0.0	-14.42	284.84	3.16	-11.26
CC1=NC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900861	0	35	0.0	-15.33	274.87	1.49	-13.84
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CC1=COC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900863	0	33	0.0	-19.03	257.81	4.77	-14.26
O=C(CC1CCNC1=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900864	0	37	0.0	-17.28	276.10	2.56	-14.72
CN1C(=O)NCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900865	0	36	0.0	-15.17	268.25	0.53	-14.64
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)NC=N1	REAL250004900866	0	33	0.0	-15.23	257.98	3.05	-12.18
CN1C=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC1=O	REAL250004900867	0	35	0.0	-29.06	274.09	5.09	-23.97
CCCC(CC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900868	0	41	0.0	-9.48	288.27	5.44	-4.04
O=C(C1C2(CC2)C12CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900869	0	38	0.0	-11.49	292.60	6.57	-4.92
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CCN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1C	REAL250004900871	0	40	0.0	-14.31	302.75	6.00	-8.31
O=C(C=CC1=CSC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900872	0	34	0.0	-19.30	278.13	6.18	-13.12
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C=CC(C)(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900874	0	39	0.0	-9.04	279.07	5.20	-3.84
O=C(COC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900875	0	34	0.0	-12.96	262.19	4.04	-8.92
CC1COC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900876	0	37	0.0	-12.45	269.37	4.12	-8.33
C=C1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900877	0	40	0.0	-19.18	293.36	6.60	-12.58
O=C(C1CCC=CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900878	0	43	0.0	-17.28	299.64	7.02	-10.26
O=C(C1=CC=NN1C1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900879	0	37	0.0	-12.57	281.59	4.46	-8.11
CC1=CN=C(F)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900880	0	35	0.0	-14.13	275.18	3.74	-10.39
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CCCO1	REAL250004900881	0	40	0.0	-11.49	285.39	3.81	-7.68
COC(=O)[C@@H]1C[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900882	0	36	0.0	-14.49	281.53	4.25	-10.24
C[C@@H]1CC=CC[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900883	0	40	0.0	-9.73	285.50	5.86	-3.87
C#CCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900884	0	32	0.0	-13.06	267.62	4.82	-8.24
O=C(C1=NC=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900885	0	31	0.0	-24.44	245.01	3.99	-20.45
O=C(C1C2CCC(=O)C21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900886	0	36	0.0	-12.24	261.74	4.32	-7.92
COC1=NN(C)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900887	0	37	0.0	-30.41	291.00	1.47	-28.94
CCOC1C(C)C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900888	0	40	0.0	-22.77	298.32	5.13	-17.64
CN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N(C)C1=O	REAL250004900889	0	37	0.0	-17.31	290.25	4.02	-13.29
O=C(CC1=CON=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900890	0	32	0.0	-13.06	252.20	3.30	-9.76
O=C(CCN1C=NN=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900891	0	34	0.0	-16.89	268.13	3.05	-13.84
CN1C=NC(C=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900892	0	37	0.0	-22.08	292.85	6.64	-15.44
O=C(CC1CC=CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900893	0	40	0.0	-9.60	289.07	6.10	-3.50
O=C(C1CC[C@@H]2C[C@@H]2CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900894	0	43	0.0	-19.11	303.68	7.29	-11.82
CC1=CC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NO1	REAL250004900895	0	35	0.0	-16.66	273.38	4.08	-12.58
CC1=NOC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900896	0	35	0.0	-14.81	274.14	4.08	-10.73
C=CC(CC)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900897	0	39	0.0	-9.25	288.87	5.50	-3.75
CC1=CC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NO1	REAL250004900898	0	38	0.0	-14.02	295.84	4.80	-9.22
CC[C@@H]1OCC[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900899	0	40	0.0	-20.18	295.14	4.45	-15.73
COC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NC=N1	REAL250004900900	0	35	0.0	-17.45	275.82	3.08	-14.37
COC1=NC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900901	0	35	0.0	-16.26	276.47	1.74	-14.52
CC(C)(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(F)F	REAL250004900902	0	38	0.0	-10.52	280.43	4.98	-5.54
CN1C(=O)CC[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900903	0	37	0.0	-28.69	278.71	3.58	-25.11
O=C(C1=CC=C(F)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900904	0	30	0.0	-14.76	242.58	4.23	-10.53
O=C(C1CCCCC1F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900905	0	39	0.0	-9.41	280.76	5.49	-3.92
CC1=CN=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(C)=C1	REAL250004900906	0	38	0.0	-17.10	292.35	4.41	-12.69
CC1=CN=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1C	REAL250004900907	0	38	0.0	-18.62	287.23	5.99	-12.63
C=CCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900908	0	37	0.0	-19.85	290.74	4.88	-14.97
CN1C=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900909	0	35	0.0	-21.26	273.24	2.45	-18.81
CC1=NOC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900910	0	38	0.0	-12.52	295.54	4.87	-7.65
CC1(C)C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1(C)C	REAL250004900911	0	45	0.0	-9.87	320.17	6.54	-3.33
C[C@@H](C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)N1C=NN=N1	REAL250004900912	0	34	0.0	-27.70	263.79	3.40	-24.30
CNC(=O)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900913	0	36	0.0	-15.67	276.90	1.22	-14.45
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1F	REAL250004900914	0	35	0.0	-15.93	275.27	5.36	-10.57
O=C([C@@H]1[C@H]2CCCO[C@H]21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900915	0	38	0.0	-17.90	281.01	4.52	-13.38
CC1(C)CC1CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900916	0	42	0.0	-9.69	310.34	6.39	-3.30
COC1CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900917	0	40	0.0	-11.33	287.97	5.34	-5.99
O=C(C1CC2CCCC21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900918	0	40	0.0	-8.47	271.70	5.85	-2.62
O=C(C1CCC2CC2CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900919	0	43	0.0	-9.43	300.40	6.63	-2.80
O=C(CC1CCC=CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900920	0	43	0.0	-9.40	303.22	6.57	-2.83
O=C(C1=CCCOCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900921	0	38	0.0	-11.13	280.53	3.48	-7.65
CC1(C)CCC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900922	0	43	0.0	-20.42	299.13	6.55	-13.87
O=C(C=CC1=CC=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900923	0	36	0.0	-20.07	282.95	5.45	-14.62
O=C(C1=CC=C(C2CC2)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900924	0	37	0.0	-17.34	289.02	6.49	-10.85
CC1(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900925	0	39	0.0	-9.63	286.67	5.61	-4.02
O=C(C1CCC1F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900926	0	33	0.0	-11.71	244.89	4.38	-7.33
O=C([C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900927	0	41	0.0	-10.67	293.57	6.36	-4.31
CC1CC2CC2CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900928	0	43	0.0	-9.25	296.58	6.54	-2.71
CN1C=CC(=O)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900929	0	36	0.0	-23.63	274.61	5.07	-18.56
O=C(C=CC1=CC=CC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900930	0	37	0.0	-19.70	288.29	7.21	-12.49
O=C([C@@H]1C[C@@H]2CCCC[C@H]12)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900931	0	43	0.0	-8.90	294.02	6.60	-2.30
CC1=NOC=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900932	0	35	0.0	-13.83	274.15	3.87	-9.96
COC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900933	0	37	0.0	-12.12	277.81	3.20	-8.92
O=C(CC1CCC2CC2C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900934	0	43	0.0	-9.29	304.82	6.78	-2.51
CC1=NSC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900935	0	32	0.0	-18.15	259.82	3.91	-14.24
O=C([C@@H]1C[C@H]1CF)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900936	0	33	0.0	-11.40	255.95	4.42	-6.98
O=C([C@@H]1C[C@H]1C1CCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900937	0	41	0.0	-11.59	304.90	4.72	-6.87
CC1=CSC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900938	0	36	0.0	-11.85	289.09	5.67	-6.18
O=C(C1CC=CCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900939	0	35	0.0	-12.56	257.55	4.16	-8.40
O=C(CC1CC(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900940	0	36	0.0	-10.52	271.76	5.07	-5.45
O=C(C=CC1=NC=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900941	0	33	0.0	-17.82	275.98	4.53	-13.29
C=C(C)CCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900942	0	39	0.0	-9.94	294.38	5.68	-4.26
N#C[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900943	0	31	0.0	-13.42	249.83	3.97	-9.45
CN(C)C(=O)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900944	0	39	0.0	-15.79	295.08	3.16	-12.63
O=C(CCC[N+](=O)[O-])N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900945	0	34	0.0	-13.63	267.80	4.08	-9.55
N#C[C@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900946	0	31	0.0	-16.23	245.17	3.94	-12.29
C=C(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900947	0	36	0.0	-9.99	273.20	4.92	-5.07
CCC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004900948	0	41	0.0	-9.27	282.38	5.19	-4.08
O=C(C1=COC2=C1COC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900949	0	35	0.0	-23.77	272.33	3.31	-20.46
N#CC1=CN(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1	REAL250004900950	0	34	0.0	-16.87	278.72	3.71	-13.16
CC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004900951	0	39	0.0	-17.58	286.36	6.08	-11.50
O=C(CCC1=CON=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900952	0	35	0.0	-13.17	273.68	4.09	-9.08
O=C(C1C2CCOCC21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900953	0	38	0.0	-10.82	267.98	5.02	-5.80
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C(C)O1	REAL250004900954	0	39	0.0	-12.84	300.46	5.41	-7.43
CCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)O1	REAL250004900955	0	39	0.0	-13.30	301.09	5.47	-7.83
CC1OCCC1(F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900956	0	37	0.0	-10.04	260.08	3.35	-6.69
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)=C1CC1	REAL250004900957	0	34	0.0	-10.96	262.97	4.91	-6.05
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=N1	REAL250004900958	0	35	0.0	-18.79	269.80	2.04	-16.75
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=CS1	REAL250004900959	0	32	0.0	-18.23	257.49	4.32	-13.91
CSC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004900960	0	39	0.0	-10.41	284.37	5.10	-5.31
O=C(C1CC(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900961	0	33	0.0	-10.37	246.98	4.40	-5.97
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC(C)=N1	REAL250004900962	0	38	0.0	-21.18	289.73	5.03	-16.15
CCC1=CNC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900963	0	37	0.0	-13.08	284.26	4.28	-8.80
O=C([C@@H]1CC[C@H]2C[C@@H]1CO2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900964	0	41	0.0	-21.64	286.90	4.59	-17.05
CCC(CCOC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900965	0	42	0.0	-11.63	301.19	3.91	-7.72
CN1N=CC=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900966	0	36	0.0	-14.44	277.60	3.41	-11.03
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCO1	REAL250004900967	0	35	0.0	-19.84	257.94	3.94	-15.90
CCCN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900968	0	39	0.0	-20.50	300.11	5.71	-14.79
C[C@H](CC(F)(F)F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900969	0	35	0.0	-16.93	270.15	5.05	-11.88
CCN1C=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900970	0	37	0.0	-13.18	276.65	5.40	-7.78
NC(=O)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900971	0	33	0.0	-15.41	254.97	-0.27	-15.68
CC1CC(=O)NC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900972	0	37	0.0	-27.65	281.34	2.14	-25.51
O=C(C1CC2(C1)CCOC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900973	0	41	0.0	-10.92	295.57	4.11	-6.81
CCC1(CC)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900974	0	45	0.0	-9.35	314.45	6.60	-2.75
O=C(CN1N=CN=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900975	0	31	0.0	-15.19	247.53	1.99	-13.20
CC1(C)[C@@H]2C[C@@H](C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)C[C@@H]21	REAL250004900976	0	43	0.0	-9.46	300.26	6.44	-3.02
CC(C)=CCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900977	0	39	0.0	-9.96	290.97	5.67	-4.29
COC1=CC=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900978	0	36	0.0	-15.26	279.65	2.43	-12.83
CC(=O)OCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900979	0	38	0.0	-13.90	295.75	4.67	-9.23
CCCC(CC)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900980	0	44	0.0	-9.44	313.55	6.27	-3.17
O=C(C1C(F)(F)C12CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900981	0	34	0.0	-11.15	272.67	5.25	-5.90
COCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=C1	REAL250004900982	0	37	0.0	-18.64	287.90	3.83	-14.81
COC1=CN=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900983	0	36	0.0	-20.54	275.73	2.97	-17.57
O=C(C=CC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900984	0	34	0.0	-19.42	263.97	5.87	-13.55
O=C(C[C@H]1COC(=O)N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900985	0	35	0.0	-17.13	269.02	0.26	-16.87
CC1=CNC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900986	0	39	0.0	-14.58	299.98	3.98	-10.60
CN1N=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1F	REAL250004900987	0	33	0.0	-17.90	263.46	4.08	-13.82
CC1(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1(F)F	REAL250004900988	0	36	0.0	-9.75	274.24	4.92	-4.83
O=C(C(F)CC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900989	0	36	0.0	-20.21	277.74	6.07	-14.14
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O=C([C@H]1COC(=O)N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900991	0	32	0.0	-30.89	251.10	0.25	-30.64
CCC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900992	0	42	0.0	-9.03	302.75	6.28	-2.75
CC(=CC1CC1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900993	0	37	0.0	-10.47	281.96	5.49	-4.98
O=C(C1CC2(CC(=O)N2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900994	0	38	0.0	-15.61	286.39	0.76	-14.85
O=C(CCOC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900995	0	37	0.0	-11.01	283.15	3.74	-7.27
COCN1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900996	0	37	0.0	-13.71	283.21	1.37	-12.34
O=C(C=CC1=CC=NC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900997	0	35	0.0	-19.27	280.72	5.48	-13.79
N#C[C@@]1(O)C[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900998	0	35	0.0	-13.19	271.98	1.18	-12.01
O=C(C1CC2(C1)CCCO2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900999	0	41	0.0	-12.06	296.89	4.39	-7.67
CCSC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901000	0	36	0.0	-12.55	276.72	4.98	-7.57
O=C(CC1COCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901001	0	38	0.0	-12.36	282.33	2.84	-9.52
CCC1(C)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901002	0	42	0.0	-9.60	298.21	5.98	-3.62
CC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(F)F	REAL250004901003	0	35	0.0	-11.20	266.95	4.51	-6.69
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)C=N1	REAL250004901004	0	38	0.0	-12.97	290.34	4.41	-8.56
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NC(C)=N1	REAL250004901005	0	37	0.0	-16.70	287.01	5.14	-11.56
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=NS1	REAL250004901006	0	32	0.0	-17.29	257.53	4.01	-13.28
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COC(=O)C(OC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901008	0	36	0.0	-25.57	280.93	3.79	-21.78
N#CCN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004901009	0	34	0.0	-28.61	277.74	4.72	-23.89
O=C(CC1C[C@@H]2COC[C@H]12)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901010	0	41	0.0	-11.53	298.55	4.21	-7.32
CCN1C=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004901011	0	35	0.0	-24.95	273.42	5.92	-19.03
N#CCN1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901012	0	34	0.0	-13.46	270.90	3.41	-10.05
CC(C)CC(F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901013	0	38	0.0	-20.53	285.43	5.77	-14.76
C=C(Cl)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901014	0	33	0.0	-9.71	268.62	4.76	-4.95
CC(CC1CCC1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901015	0	42	0.0	-18.94	301.48	6.80	-12.14
O=C(CCCC1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901016	0	42	0.0	-9.69	308.38	6.55	-3.14
CC(CN1C=CN=C1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901018	0	39	0.0	-12.71	290.11	5.63	-7.08
C=CCC(C)(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901019	0	42	0.0	-8.79	299.61	5.91	-2.88
CCC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)OC	REAL250004901020	0	39	0.0	-9.98	285.08	4.27	-5.71
CCC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CCC1	REAL250004901021	0	45	0.0	-9.27	317.02	6.76	-2.51
O=C(C1CC2CCC(C2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901022	0	43	0.0	-18.66	297.00	6.90	-11.76
CC1(C)C(=O)CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901023	0	38	0.0	-10.25	278.35	4.42	-5.83
CC(C)[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901024	0	39	0.0	-10.06	289.93	5.59	-4.47
CCCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=N1	REAL250004901025	0	38	0.0	-19.07	291.61	2.84	-16.23
CC1=CC=C(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004901026	0	38	0.0	-17.42	292.25	4.41	-13.01
O=C([C@@H]1CC=CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901027	0	37	0.0	-18.05	272.55	6.08	-11.97
O=C(CC1CC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901028	0	35	0.0	-12.83	267.77	4.07	-8.76
CCC1=CSC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901029	0	36	0.0	-19.58	285.39	6.13	-13.45
CC(C)C1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901030	0	42	0.0	-9.55	302.98	6.17	-3.38
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NNC1=O	REAL250004901031	0	35	0.0	-17.48	273.63	2.39	-15.09
O=C(CC1=CN=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901032	0	34	0.0	-13.10	266.90	3.91	-9.19
O=C(C=CC1=CC=CC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901033	0	37	0.0	-19.70	288.29	7.21	-12.49
CC1(F)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901034	0	36	0.0	-10.41	266.95	4.89	-5.52
CCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901035	0	33	0.0	-11.65	261.84	4.29	-7.36
CN1C=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1=O	REAL250004901036	0	35	0.0	-22.85	268.35	4.35	-18.50
C=CCC(CC(C)C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901037	0	45	0.0	-8.08	311.76	6.38	-1.70
CC1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004901038	0	37	0.0	-12.78	270.73	4.24	-8.54
C#CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004901039	0	35	0.0	-12.85	282.18	6.16	-6.69
O=C(C1CC2(CC2F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901040	0	37	0.0	-11.66	279.49	5.77	-5.89
O=C(C[C@@H]1CC=CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901041	0	40	0.0	-9.80	289.19	6.09	-3.71
CC1=CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004901042	0	40	0.0	-18.57	292.91	6.65	-11.92
CC[C@H](CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004901043	0	44	0.0	-9.46	304.33	5.81	-3.65
CC1=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)SC=C1	REAL250004901044	0	36	0.0	-12.12	286.64	5.59	-6.53
O=C(CC12CC(C1)C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901045	0	37	0.0	-10.04	271.00	5.62	-4.42
CCC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)N1C=NC=N1	REAL250004901046	0	38	0.0	-11.29	285.46	6.05	-5.24
O=C(C=CC1CCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901047	0	38	0.0	-21.09	288.29	4.59	-16.50
CCC=CC=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901048	0	37	0.0	-19.23	288.24	6.48	-12.75
O=C(CC1CC=CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901049	0	37	0.0	-9.89	272.99	5.45	-4.44
O=C(CCCCCF)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901050	0	38	0.0	-11.11	288.29	5.38	-5.73
CCN1N=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1C	REAL250004901051	0	38	0.0	-17.20	290.06	3.89	-13.31
O=C(C1CC(=O)CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901052	0	33	0.0	-12.96	252.20	2.54	-10.42
CC1=NN=NN1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901053	0	34	0.0	-19.84	268.19	2.23	-17.61
CN1N=NC=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901054	0	35	0.0	-16.22	271.71	2.20	-14.02
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004901055	0	34	0.0	-12.05	259.49	4.93	-7.12
O=C(C1=NC=C(F)C=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901056	0	31	0.0	-20.13	252.77	3.76	-16.37
CC1=NN(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004901057	0	34	0.0	-15.60	269.52	1.86	-13.74
CCN1N=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1C	REAL250004901058	0	39	0.0	-20.93	298.43	5.46	-15.47
O=C(CC1CC2CC2C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901059	0	40	0.0	-9.69	289.09	6.22	-3.47
CCCN1C=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901060	0	40	0.0	-12.96	297.79	6.11	-6.85
O=C(C1=CCCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901061	0	35	0.0	-11.94	263.80	2.83	-9.11
O=C(CC1CC2(CCC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901062	0	43	0.0	-9.67	313.92	6.84	-2.83
CN1C=C(OCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004901063	0	37	0.0	-15.91	291.01	3.58	-12.33
O=C(C=CC1=CC=NC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901064	0	36	0.0	-21.73	283.38	5.44	-16.29
O=C(C1COC(=O)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901065	0	31	0.0	-15.45	241.65	3.41	-12.04
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CCOC1	REAL250004901066	0	40	0.0	-10.28	284.72	3.46	-6.82
O=C([C@@H]1CC[C@@H]2C[C@@H]21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901067	0	37	0.0	-8.65	264.83	5.26	-3.39
CC1=CC=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004901068	0	35	0.0	-18.95	270.00	5.46	-13.49
CC1CCOC1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901069	0	40	0.0	-11.88	293.95	4.55	-7.33
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1C	REAL250004901070	0	36	0.0	-20.94	276.32	4.63	-16.31
C=C1CC2(C1)CC(C(=O)N1[C@H]3CC[C@H](C3)CS1(=O)=O)C2	REAL250004901071	0	41	0.0	-9.52	302.64	6.69	-2.83
O=C(CC12CCC(CC1)C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901072	0	43	0.0	-9.22	299.07	6.47	-2.75
CCCOCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901073	0	42	0.0	-11.16	315.73	4.52	-6.64
CO[C@@H]1C[C@@]2(C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)C[C@@H]12	REAL250004901074	0	38	0.0	-12.77	286.09	3.82	-8.95
CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCCO1	REAL250004901075	0	40	0.0	-11.09	284.68	4.61	-6.48
O=C(C1C2C3CC1C(=O)C32)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901076	0	37	0.0	-30.72	277.96	5.64	-25.08
O=C(CC1CC2(CC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901077	0	40	0.0	-9.83	297.43	6.38	-3.45
CC1=NN(C)C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004901078	0	39	0.0	-15.01	299.42	3.99	-11.02
CCC(C)CC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901079	0	44	0.0	-9.41	304.64	6.41	-3.00
CC1(C)CC2(CC2C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901080	0	43	0.0	-9.82	313.83	6.64	-3.18
O=C(C1CCCC12CCC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901081	0	43	0.0	-9.05	301.50	6.17	-2.88
O=C([C@@H]1CC1(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901082	0	30	0.0	-18.71	242.36	4.60	-14.11
O=C([C@H]1CC1(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901083	0	30	0.0	-23.04	240.84	4.58	-18.46
CC12CC(CC(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)(C1)CO2	REAL250004901084	0	41	0.0	-12.00	300.27	4.07	-7.93
C[C@@H]1C[C@@]2(C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)C[C@@H]12	REAL250004901085	0	37	0.0	-10.23	273.68	5.48	-4.75
O=C([C@@H]1CCC(=O)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901086	0	33	0.0	-32.01	255.39	4.51	-27.50
O=C(C(F)C1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901087	0	36	0.0	-17.99	270.06	5.74	-12.25
O=C(C(F)C1CCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901088	0	37	0.0	-23.63	275.97	3.70	-19.93
O=C(C1CC2(CCC2)CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901089	0	41	0.0	-12.14	296.31	5.27	-6.87
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C12CC(C1)OC2	REAL250004901090	0	35	0.0	-12.09	251.83	2.73	-9.36
COC1=CN=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004901091	0	35	0.0	-17.45	274.13	2.66	-14.79
C[C@H]1C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)[C@H]1C	REAL250004901092	0	36	0.0	-10.52	263.55	4.89	-5.63
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901093	0	36	0.0	-12.27	281.55	5.13	-7.14
C[C@@H]1OCC[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901094	0	37	0.0	-11.35	260.00	2.97	-8.38
O=C(C1CCCCC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901095	0	41	0.0	-13.87	288.09	5.18	-8.69
COC1(C#N)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901096	0	38	0.0	-11.68	291.41	3.35	-8.33
O=C(C1CCC2(CCC2)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901097	0	41	0.0	-12.74	297.03	5.55	-7.19
CC1CCCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004901098	0	45	0.0	-18.21	312.74	7.11	-11.10
O=C(C1=CC=C2CCC2=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901099	0	37	0.0	-13.01	282.57	6.29	-6.72
O=C([C@@H]1C[C@@H]1C(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901100	0	33	0.0	-13.47	251.67	4.49	-8.98
CC(C)(C#N)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901101	0	39	0.0	-13.01	293.22	5.00	-8.01
O=C(CC1CCC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901102	0	38	0.0	-13.02	283.31	4.65	-8.37
O=C(C1CC(C2CCC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901103	0	43	0.0	-9.52	310.23	7.01	-2.51
CC(C)(F)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901104	0	38	0.0	-11.52	282.75	5.00	-6.52
CCC1=C(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NO1	REAL250004901105	0	38	0.0	-16.44	290.64	5.78	-10.66
O=C(CN1C=NC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901106	0	32	0.0	-17.83	252.54	4.68	-13.15
COCC(C)(O)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901107	0	40	0.0	-11.75	294.07	1.73	-10.02
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CS1	REAL250004901108	0	36	0.0	-11.11	286.25	5.43	-5.68
C#CCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901110	0	32	0.0	-14.35	257.67	3.82	-10.53
C#C[C@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901111	0	32	0.0	-11.95	251.05	4.82	-7.13
O=C([C@H]1CC(=O)N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901112	0	31	0.0	-14.56	240.25	-0.82	-15.38
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901113	0	38	0.0	-14.43	280.63	1.90	-12.53
O=C(C1=COC(Cl)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901114	0	30	0.0	-21.99	251.17	4.36	-17.63
O=C(C1C2C3CC1CC32)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901115	0	38	0.0	-20.17	274.16	6.47	-13.70
O=C(C=CC1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901116	0	37	0.0	-18.81	280.21	6.43	-12.38
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CN1C	REAL250004901117	0	37	0.0	-21.98	280.17	5.81	-16.17
CC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004901118	0	32	0.0	-18.66	252.46	1.57	-17.09
O=C(C1CC1)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901323	0	33	0.0	-14.27	284.69	4.69	-9.58
CC(C)CC(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901324	0	38	0.0	-13.15	312.89	5.29	-7.86
O=C(C1CCC1)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901325	0	36	0.0	-13.21	297.93	5.27	-7.94
CC(C)=CC(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901326	0	36	0.0	-14.62	304.20	5.20	-9.42
CC1CC1C(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901327	0	36	0.0	-14.14	306.10	5.36	-8.78
CCC(C)C(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901328	0	38	0.0	-13.22	310.73	5.23	-7.99
CC(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901329	0	29	0.0	-14.26	253.55	3.13	-11.13
CC(C)C(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901330	0	35	0.0	-13.41	292.07	4.60	-8.81
CCCCC(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901331	0	38	0.0	-13.38	317.65	5.49	-7.89
CCCC(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901332	0	35	0.0	-13.47	296.15	4.71	-8.76
O=C(CC1CC1)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901333	0	36	0.0	-13.68	305.58	5.48	-8.20
C=CCCC(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901334	0	36	0.0	-13.50	308.97	5.27	-8.23
CCC=CC(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901335	0	36	0.0	-14.64	309.21	5.27	-9.37
CC=C(C)C(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901336	0	36	0.0	-14.26	307.61	5.06	-9.20
C[C@@H]1C[C@H]1C(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901337	0	36	0.0	-14.14	306.50	5.34	-8.80
C[C@H]1C[C@@H]1C(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901338	0	36	0.0	-14.13	306.49	5.34	-8.79
CCC(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901339	0	32	0.0	-13.71	274.67	3.94	-9.77
C[C@@H]1C[C@H]1C(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901340	0	36	0.0	-14.14	306.50	5.34	-8.80
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NC=CN1C)[NH+](C)C	REAL250004901761	0	39	0.0	-45.47	304.34	1.58	-43.89
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901977	1	32	0.0	-49.86	287.87	2.38	-47.48
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004902205	0	37	0.0	-47.78	298.49	1.87	-45.91
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004902205	1	37	0.0	-58.82	305.72	1.62	-57.20
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004902322	0	37	0.0	-61.67	308.72	1.80	-59.87
C=CCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004903029	1	38	0.0	-40.29	318.95	3.34	-36.95
C=CCCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004903029	1	38	0.0	-41.34	317.57	3.33	-38.01
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004903042	0	35	0.0	-61.43	310.54	4.86	-56.57
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004903084	1	32	0.0	-65.21	290.97	4.70	-60.51
C=CCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004903124	0	42	0.0	-36.60	320.85	3.16	-33.44
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CCC	REAL250004903199	0	43	0.0	-38.26	339.52	4.10	-34.16
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CCC	REAL250004903199	1	43	0.0	-38.26	339.51	4.10	-34.16
C=CCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)CCCCCC	REAL250004903213	0	45	0.0	-38.87	361.95	4.86	-34.01
C=CCCS(=O)(=O)[N-]C(=O)C[N@H+](C)CCCCCC	REAL250004903213	1	45	0.0	-38.88	361.95	4.86	-34.02
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004903235	0	41	0.0	-55.43	333.01	4.18	-51.25
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004903253	0	39	0.0	-40.22	302.44	2.65	-37.57
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004903306	0	40	0.0	-66.78	338.67	4.71	-62.07
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004903334	0	32	0.0	-57.50	290.71	4.70	-52.80
C=CCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004903702	1	32	0.0	-43.83	287.99	3.48	-40.35
C=CCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004903841	0	41	0.0	-57.27	317.29	3.29	-53.98
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004903949	0	40	0.0	-38.72	310.60	3.07	-35.65
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004903949	1	40	0.0	-39.29	317.23	3.20	-36.09
C=CCCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004903970	0	41	0.0	-67.20	338.18	3.13	-64.07
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004904268	0	37	0.0	-52.79	303.77	2.73	-50.06
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004904268	1	37	0.0	-40.79	297.55	2.91	-37.88
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004904546	0	37	0.0	-55.54	307.93	2.87	-52.67
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004904551	0	43	0.0	-51.46	331.51	3.77	-47.69
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004904554	0	35	0.0	-54.05	312.13	4.47	-49.58
C=CCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004904578	0	37	0.0	-64.22	325.12	3.07	-61.15
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004904579	0	40	0.0	-40.38	315.19	3.55	-36.83
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004904579	1	40	0.0	-50.15	321.42	3.38	-46.77
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CCC)C1	REAL250004904582	0	43	0.0	-40.28	336.70	4.29	-35.99
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CCC)C1	REAL250004904582	1	43	0.0	-40.29	336.70	4.29	-36.00
CCCCCCOCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904699	0	44	0.0	-12.17	344.36	5.72	-6.45
CC1CCCN(C(=O)C2=CC=C(Cl)O2)S1(=O)=O	REAL250004904700	0	29	0.0	-14.90	259.43	3.92	-10.98
CC1CCCN(C(=O)C=CC2=CN(C)N=C2)S1(=O)=O	REAL250004904701	0	36	0.0	-22.98	298.60	4.37	-18.61
CC1CCCN(C(=O)CCC2=CSC=C2)S1(=O)=O	REAL250004904702	0	35	0.0	-10.50	295.20	4.93	-5.57
CC1CCCN(C(=O)C2CCOCC2)S1(=O)=O	REAL250004904703	0	36	0.0	-21.18	277.58	3.02	-18.16
CC1CCCN(C(=O)C2=CC=C(F)C(F)=C2)S1(=O)=O	REAL250004904704	0	32	0.0	-17.24	274.63	5.20	-12.04
CC1=C(C)SC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904705	0	35	0.0	-18.32	291.72	5.41	-12.91
CC1=CC=C(C=CC(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904706	0	36	0.0	-19.27	299.45	5.51	-13.76
CC1CCCN(C(=O)C2=CC=CC(C#N)=C2)S1(=O)=O	REAL250004904707	0	33	0.0	-21.30	285.20	5.55	-15.75
CC1CCCN(C(=O)CC2CCCCC2)S1(=O)=O	REAL250004904708	0	41	0.0	-9.37	303.63	5.47	-3.90
CC1=CC=C(OCC(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904709	0	39	0.0	-13.30	314.13	5.80	-7.50
CC1CCCN(C(=O)C2=CC(F)=CC(F)=C2)S1(=O)=O	REAL250004904710	0	32	0.0	-10.35	275.40	4.45	-5.90
COC1=CC=CC=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904711	0	39	0.0	-13.51	312.12	4.55	-8.96
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)S1	REAL250004904712	0	35	0.0	-18.32	292.94	5.51	-12.81
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1F	REAL250004904713	0	35	0.0	-17.06	288.10	5.74	-11.32
COC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC=C1C	REAL250004904714	0	39	0.0	-12.70	312.10	4.35	-8.35
COC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004904715	0	35	0.0	-17.43	288.37	1.68	-15.75
CC(=O)C1=CN(C)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904716	0	38	0.0	-18.70	310.38	4.28	-14.42
CC1CCCN(C(=O)C2CC3CCC2C3)S1(=O)=O	REAL250004904717	0	39	0.0	-20.01	286.35	5.62	-14.39
CC1CCCN(C(=O)C2=CC=CC=C2Cl)S1(=O)=O	REAL250004904718	0	32	0.0	-19.34	278.97	5.58	-13.76
CC1CCCN(C(=O)C2=CC=C(F)C=C2)S1(=O)=O	REAL250004904719	0	32	0.0	-17.86	268.36	5.11	-12.75
CC1CCCN(C(=O)C2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004904720	0	32	0.0	-17.57	278.63	5.56	-12.01
CC1CCCN(C(=O)C2=CC=CN=C2)S1(=O)=O	REAL250004904721	0	31	0.0	-12.22	257.38	2.56	-9.66
CC1CCCN(C(=O)CC2=CC=CS2)S1(=O)=O	REAL250004904722	0	32	0.0	-11.12	274.01	4.30	-6.82
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)SC=C1	REAL250004904723	0	32	0.0	-18.64	276.48	4.95	-13.69
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904724	0	32	0.0	-18.87	270.71	4.74	-14.13
CC1CCCN(C(=O)C2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004904725	0	32	0.0	-10.79	279.30	4.82	-5.97
CC1CCCN(C(=O)C=CC2=CC=CO2)S1(=O)=O	REAL250004904726	0	33	0.0	-19.54	277.54	4.70	-14.84
COC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904727	0	36	0.0	-19.33	291.28	4.35	-14.98
CC1CCCN(C(=O)C2=CC=CC=C2F)S1(=O)=O	REAL250004904728	0	32	0.0	-21.24	270.23	5.20	-16.04
CC1CCCN(C(=O)C2=CC=CC=C2)S1(=O)=O	REAL250004904729	0	32	0.0	-11.84	262.09	4.26	-7.58
CC1CCCN(C(=O)CCC2=CC=CC=C2)S1(=O)=O	REAL250004904730	0	38	0.0	-11.02	305.20	6.01	-5.01
CC1CCCN(C(=O)C2CCCCC2)S1(=O)=O	REAL250004904731	0	38	0.0	-19.11	286.61	5.43	-13.68
CC(C)C1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904732	0	41	0.0	-11.41	322.26	6.18	-5.23
CC1CCCN(C(=O)C2=CSC=C2)S1(=O)=O	REAL250004904733	0	29	0.0	-11.28	252.38	3.26	-8.02
CC1CCCN(C(=O)CCC2=CC=C(F)C=C2)S1(=O)=O	REAL250004904734	0	38	0.0	-11.20	311.62	6.08	-5.12
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CO1	REAL250004904735	0	32	0.0	-18.66	263.56	3.90	-14.76
CC1CCCN(C(=O)CC2C=CCC2)S1(=O)=O	REAL250004904736	0	36	0.0	-10.20	279.13	4.74	-5.46
COCC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904737	0	39	0.0	-13.26	317.62	4.03	-9.23
CC1CCCN(C(=O)C2=CC3=C(N2)SC=C3)S1(=O)=O	REAL250004904738	0	33	0.0	-18.04	284.18	4.53	-13.51
CC1CCCN(C(=O)C2=CC(Cl)=CN2C)S1(=O)=O	REAL250004904739	0	33	0.0	-12.86	284.97	4.34	-8.52
CC(C)=CC1C(C(=O)N2CCCC(C)S2(=O)=O)C1(C)C	REAL250004904740	0	45	0.0	-17.06	343.47	7.37	-9.69
CC1=CC=CC(CCC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904741	0	41	0.0	-11.22	326.62	6.68	-4.54
COC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904742	0	36	0.0	-19.62	293.82	4.45	-15.17
COC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904743	0	39	0.0	-12.83	313.28	4.49	-8.34
CC1CCCN(C(=O)C2=CC=C3OCOC3=C2)S1(=O)=O	REAL250004904744	0	35	0.0	-12.79	288.61	2.98	-9.81
CC1CCCN(C(=O)C2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004904745	0	33	0.0	-20.42	282.81	5.44	-14.98
CC1=CC=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904746	0	35	0.0	-12.31	280.14	4.89	-7.42
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC(C)=C1	REAL250004904747	0	38	0.0	-12.19	304.90	5.57	-6.62
CC1CCCN(C(=O)CCC2CCCC2)S1(=O)=O	REAL250004904748	0	41	0.0	-9.61	310.41	5.63	-3.98
CCOC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904749	0	39	0.0	-11.97	313.39	4.48	-7.49
CC1CCCN(C(=O)C2=CC=CC(F)=C2)S1(=O)=O	REAL250004904750	0	32	0.0	-11.12	268.98	4.38	-6.74
CC1CCCN(C(=O)C2=CC=CS2)S1(=O)=O	REAL250004904751	0	29	0.0	-19.79	251.55	4.02	-15.77
CC1CCCN(C(=O)C2=CC=C(F)C=C2F)S1(=O)=O	REAL250004904752	0	32	0.0	-19.76	274.96	5.19	-14.57
CC1=NN(C)C(C)=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904753	0	41	0.0	-15.65	325.70	3.98	-11.67
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=NN1C	REAL250004904754	0	35	0.0	-20.10	282.96	3.26	-16.84
CC1=CC(C)=NN1CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904755	0	41	0.0	-13.80	328.75	4.25	-9.55
CCCC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1	REAL250004904756	0	38	0.0	-18.70	305.90	4.16	-14.54
CCCC1=NNC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904756	1	38	0.0	-17.34	304.77	4.02	-13.32
CC1CCCN(C(=O)C2=C3N=CC=CN3N=C2)S1(=O)=O	REAL250004904757	0	34	0.0	-20.99	285.04	3.21	-17.78
CCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904758	0	38	0.0	-11.62	304.99	5.71	-5.91
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=C1	REAL250004904759	0	38	0.0	-12.13	302.05	5.47	-6.66
CC1CCCN(C(=O)CC2=CC=CC=C2F)S1(=O)=O	REAL250004904760	0	35	0.0	-14.29	289.23	5.23	-9.06
CC1=CC=CC=C1OCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904761	0	39	0.0	-13.36	312.81	5.83	-7.53
CC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904762	0	35	0.0	-19.79	283.41	5.75	-14.04
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C	REAL250004904763	0	38	0.0	-12.39	301.61	5.53	-6.86
CC(OC1=CC=CC=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904764	0	39	0.0	-24.73	309.55	5.92	-18.81
COC1=CC=CC(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904765	0	39	0.0	-12.97	313.32	4.49	-8.48
CC1CCCN(C(=O)CCC2CCCCC2)S1(=O)=O	REAL250004904766	0	44	0.0	-9.55	325.99	6.18	-3.37
CC1=NC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904767	0	34	0.0	-19.42	282.83	3.34	-16.08
CC1CCCN(C(=O)C2=CN(C)N=C2)S1(=O)=O	REAL250004904768	0	32	0.0	-13.35	265.29	2.01	-11.34
CC1CCCN(C(=O)C2CC=CCC2)S1(=O)=O	REAL250004904769	0	36	0.0	-10.21	272.84	4.73	-5.48
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)O1	REAL250004904770	0	35	0.0	-20.84	284.63	4.67	-16.17
CC1=CC=CC=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904771	0	39	0.0	-20.21	312.48	7.03	-13.18
CC1=CC=CC(OCC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904772	0	39	0.0	-13.50	314.14	5.81	-7.69
CC1CCCN(C(=O)C2=CC=C(Cl)S2)S1(=O)=O	REAL250004904773	0	29	0.0	-16.38	267.91	4.64	-11.74
CC1=CC=CC(C=CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904774	0	39	0.0	-20.32	316.33	7.16	-13.16
CC1=CC=CC=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904775	0	38	0.0	-12.05	300.96	5.72	-6.33
CC1CCCN(C(=O)C2=CC=C3CCCC3=C2)S1(=O)=O	REAL250004904776	0	39	0.0	-17.86	309.42	7.05	-10.81
COCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904777	0	39	0.0	-12.71	317.16	4.00	-8.71
CC1CCCN(C(=O)C2=CC=C(C(N)=O)C=C2)S1(=O)=O	REAL250004904778	0	36	0.0	-24.82	296.30	1.84	-22.98
CC1CCCN(C(=O)CCC2=CC=CC=C2F)S1(=O)=O	REAL250004904779	0	38	0.0	-11.87	310.77	6.03	-5.84
CC1CCCN(C(=O)CSCC#N)S1(=O)=O	REAL250004904780	0	30	0.0	-15.80	267.68	3.32	-12.48
CC1CCCN(C(=O)C2=CC3=CC=CC=C3O2)S1(=O)=O	REAL250004904781	0	35	0.0	-17.22	289.72	5.78	-11.44
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004904782	0	41	0.0	-10.31	318.63	6.44	-3.87
CC1CCCN(C(=O)C2=CC=CN2C)S1(=O)=O	REAL250004904783	0	33	0.0	-13.58	262.44	3.79	-9.79
CC1CCCN(C(=O)C2=CC3=C(CCC3)S2)S1(=O)=O	REAL250004904784	0	36	0.0	-18.30	296.76	6.03	-12.27
CC1=CC=C(C=CC(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904785	0	39	0.0	-20.28	316.33	7.18	-13.10
CSC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904786	0	32	0.0	-12.47	261.71	3.36	-9.11
CCSCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904787	0	35	0.0	-10.49	290.00	4.34	-6.15
CCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904788	0	35	0.0	-17.45	285.78	4.90	-12.55
CC1CCCN(C(=O)C2=CC=CC(C(N)=O)=C2)S1(=O)=O	REAL250004904789	0	36	0.0	-27.33	298.19	1.91	-25.42
CC1CCCN(C(=O)C2CCN(C)C(=O)C2)S1(=O)=O	REAL250004904790	0	39	0.0	-22.98	303.64	3.48	-19.50
CC1CCCN(C(=O)C2=CN(C)C(=O)C=C2)S1(=O)=O	REAL250004904791	0	35	0.0	-16.17	288.06	3.07	-13.10
CC1CCCN(C(=O)CCC2CCCO2)S1(=O)=O	REAL250004904792	0	39	0.0	-11.12	301.72	3.32	-7.80
CC1CCCN(C(=O)C2COCCO2)S1(=O)=O	REAL250004904793	0	34	0.0	-21.92	266.86	1.79	-20.13
CC1CCCN(C(=O)CCC(C)(F)F)S1(=O)=O	REAL250004904794	0	34	0.0	-11.44	277.91	3.89	-7.55
CC1CCCN(C(=O)COC2CCCCC2)S1(=O)=O	REAL250004904795	0	42	0.0	-12.18	320.24	5.23	-6.95
CCOCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904796	0	38	0.0	-11.27	300.82	3.02	-8.25
CC(C)OCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904797	0	38	0.0	-10.72	299.60	3.00	-7.72
CC1=CNC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904798	0	33	0.0	-22.98	268.55	3.61	-19.37
CC1CCCN(C(=O)C2=NOC3=C2CCCC3)S1(=O)=O	REAL250004904799	0	38	0.0	-17.44	298.99	5.54	-11.90
CC1CCCN(C(=O)C=CC2=CC=NN2C)S1(=O)=O	REAL250004904800	0	36	0.0	-22.43	297.54	4.15	-18.28
CC1CCCN(C(=O)COCC2CC2)S1(=O)=O	REAL250004904801	0	36	0.0	-12.49	290.05	4.16	-8.33
CC1CCCN(C(=O)C2=NNC(C(C)(C)C)=C2)S1(=O)=O	REAL250004904802	0	41	0.0	-18.55	322.78	4.49	-14.06
CC1CCCN(C(=O)C2=CC(C(C)(C)C)=NN2)S1(=O)=O	REAL250004904802	1	41	0.0	-17.35	323.93	4.31	-13.04
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904803	0	35	0.0	-11.86	283.49	4.93	-6.93
CC1CCCN(C(=O)CC2CCCC2)S1(=O)=O	REAL250004904804	0	38	0.0	-9.54	286.97	4.83	-4.71
CC1CCCN(C(=O)CC2=CSC=C2)S1(=O)=O	REAL250004904805	0	32	0.0	-11.14	273.79	4.14	-7.00
CC1CCCN(C(=O)C2=CC=CC(CC#N)=C2)S1(=O)=O	REAL250004904806	0	36	0.0	-18.00	304.81	5.47	-12.53
CCCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904807	0	40	0.0	-9.62	309.79	5.33	-4.29
CCOC(=O)NCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904808	0	39	0.0	-14.44	317.29	0.86	-13.58
CC(=O)NCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904809	0	35	0.0	-16.77	284.30	0.54	-16.23
CC1CCCN(C(=O)CC2CCCO2)S1(=O)=O	REAL250004904810	0	36	0.0	-12.12	279.87	3.22	-8.90
COCCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904811	0	36	0.0	-11.70	302.00	2.66	-9.04
CCOC1CC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904812	0	36	0.0	-12.19	287.60	4.13	-8.06
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904813	0	32	0.0	-18.07	264.30	4.12	-13.95
C=CCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904814	0	33	0.0	-11.72	281.13	4.14	-7.58
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC=C1	REAL250004904815	0	32	0.0	-18.43	260.40	3.90	-14.53
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N1C	REAL250004904816	0	36	0.0	-13.67	282.30	4.28	-9.39
COCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904817	0	36	0.0	-17.83	297.96	3.18	-14.65
CC1CCCN(C(=O)C2=CC=C3OCCC3=C2)S1(=O)=O	REAL250004904818	0	37	0.0	-18.73	298.99	4.96	-13.77
CC1CCCN(C(=O)C2=NNC(C3CC3)=C2)S1(=O)=O	REAL250004904819	0	36	0.0	-18.30	294.86	4.20	-14.10
CC1CCCN(C(=O)C2=CC(C3CC3)=NN2)S1(=O)=O	REAL250004904819	1	36	0.0	-17.60	293.61	3.93	-13.67
CC(CC(=O)N1CCCC(C)S1(=O)=O)CC(C)(C)C	REAL250004904820	0	46	0.0	-9.27	331.02	5.81	-3.46
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)N1C	REAL250004904821	0	39	0.0	-15.52	308.54	4.94	-10.58
CC1CCCN(C(=O)CCC2=CC=CO2)S1(=O)=O	REAL250004904822	0	35	0.0	-11.77	285.96	4.12	-7.65
CC1CCCN(C(=O)CCC2=CC=CS2)S1(=O)=O	REAL250004904823	0	35	0.0	-10.48	295.44	5.09	-5.39
CSC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904824	0	36	0.0	-18.89	302.09	6.06	-12.83
CC1CCCN(C(=O)COCC2=CC=CC=C2)S1(=O)=O	REAL250004904825	0	39	0.0	-13.83	318.29	5.61	-8.22
CC1CCCN(C(=O)COC2CCCC2)S1(=O)=O	REAL250004904826	0	39	0.0	-12.33	303.06	4.63	-7.70
CCC(=O)NC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904827	0	38	0.0	-18.03	301.49	2.05	-15.98
CC1CCCN(C(=O)CCN2C=CC=N2)S1(=O)=O	REAL250004904828	0	35	0.0	-13.35	286.20	3.17	-10.18
CC1CCCN(C(=O)CN(C)S(C)(=O)=O)S1(=O)=O	REAL250004904829	0	36	0.0	-19.02	301.54	-0.39	-19.41
CC(=O)N(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904830	0	35	0.0	-19.19	280.79	2.15	-17.04
CC(C)SCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904831	0	35	0.0	-11.58	286.60	4.21	-7.37
CCCCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904832	0	38	0.0	-11.40	311.32	5.16	-6.24
CC1CCCN(C(=O)C2=CC(F)=CC=C2F)S1(=O)=O	REAL250004904833	0	32	0.0	-12.34	274.88	4.40	-7.94
CC1=CC(OCC(=O)N2CCCC(C)S2(=O)=O)=NO1	REAL250004904834	0	35	0.0	-16.42	292.56	2.06	-14.36
CC1CCCN(C(=O)CCN2C=CC=CC2=O)S1(=O)=O	REAL250004904835	0	38	0.0	-18.33	309.02	4.26	-14.07
CC1CCCN(C(=O)CCCCNC(N)=O)S1(=O)=O	REAL250004904836	0	40	0.0	-17.71	320.53	-0.67	-18.38
CSCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904837	0	32	0.0	-10.56	268.53	3.46	-7.10
CC1CCCN(C(=O)CSC(C)(C)C)S1(=O)=O	REAL250004904838	0	38	0.0	-11.59	303.19	4.69	-6.90
CC1=NOC(C)=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904839	0	37	0.0	-13.92	300.91	3.96	-9.96
CC1CCCN(C(=O)C2=C3NN=CC3=CC=C2)S1(=O)=O	REAL250004904840	0	35	0.0	-14.33	289.24	3.00	-11.33
CC1CCCN(C(=O)C2=CC=CC3=CNN=C32)S1(=O)=O	REAL250004904840	1	35	0.0	-28.18	291.41	3.93	-24.25
CC1CCCN(C(=O)C2CC2(Cl)Cl)S1(=O)=O	REAL250004904841	0	29	0.0	-20.91	266.22	4.74	-16.17
CCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904842	0	35	0.0	-17.90	294.19	5.60	-12.30
CCN1C(C)=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004904843	0	42	0.0	-20.67	328.65	6.54	-14.13
CC1CCCN(C(=O)C2=CC=CC([N+](=O)[O-])=C2)S1(=O)=O	REAL250004904844	0	34	0.0	-22.50	292.53	5.82	-16.68
CCCCCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904845	0	46	0.0	-9.66	352.79	6.89	-2.77
COC1=CC=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904846	0	36	0.0	-21.43	292.95	4.54	-16.89
CCCCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904847	0	43	0.0	-9.60	331.29	6.11	-3.49
COC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004904848	0	39	0.0	-24.30	312.02	5.44	-18.86
CC1CCCN(C(=O)CCCC2=CC=CC=C2)S1(=O)=O	REAL250004904849	0	41	0.0	-11.29	326.71	6.78	-4.51
CC(C)C1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1	REAL250004904850	0	38	0.0	-18.27	303.44	4.00	-14.27
CC(C)C1=NNC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904850	1	38	0.0	-17.45	302.12	3.77	-13.68
CC1CCCN(C(=O)C2=CN3C=CC=CC3=N2)S1(=O)=O	REAL250004904851	0	35	0.0	-20.16	288.53	6.38	-13.78
CCCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904852	0	35	0.0	-11.42	289.82	4.38	-7.04
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C1CC1	REAL250004904853	0	36	0.0	-10.56	281.58	4.74	-5.82
CC1CCCN(C(=O)C2=CNC(C(N)=O)=C2)S1(=O)=O	REAL250004904854	0	34	0.0	-31.26	282.81	-0.40	-31.66
CC1CCCN(C(=O)C2=CC=CC3=C2OCO3)S1(=O)=O	REAL250004904855	0	35	0.0	-22.89	289.18	3.78	-19.11
CC1CCCN(C(=O)C=C(C2CC2)C2CC2)S1(=O)=O	REAL250004904856	0	40	0.0	-17.70	309.78	6.89	-10.81
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004904857	0	39	0.0	-11.32	313.32	6.22	-5.10
CC1CCCN(C(=O)C=C2CCCC2)S1(=O)=O	REAL250004904858	0	36	0.0	-18.83	280.27	5.51	-13.32
CCOC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904859	0	39	0.0	-12.78	313.90	4.53	-8.25
CC1CCCN(C(=O)CCC2=CN(C)N=C2)S1(=O)=O	REAL250004904860	0	38	0.0	-14.76	308.00	3.78	-10.98
CC1CCCN(C(=O)C2=C(Cl)N=CS2)S1(=O)=O	REAL250004904861	0	28	0.0	-22.33	258.08	2.50	-19.83
CC1CCCN(C(=O)CCC2=NC=CS2)S1(=O)=O	REAL250004904862	0	34	0.0	-11.71	289.97	3.11	-8.60
CC(C)CCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904863	0	41	0.0	-11.20	328.89	5.67	-5.53
CCOC(CC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904864	0	38	0.0	-12.30	288.81	3.87	-8.43
CC(C)COC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904865	0	41	0.0	-22.54	318.29	4.94	-17.60
CCCC(C)=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904866	0	38	0.0	-17.46	297.41	5.72	-11.74
CC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904867	0	35	0.0	-11.45	295.89	5.10	-6.35
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)SC=C1	REAL250004904868	0	35	0.0	-18.05	287.53	5.26	-12.79
CC1CCCN(C(=O)CS(C)(=O)=O)S1(=O)=O	REAL250004904869	0	31	0.0	-21.13	265.33	-0.75	-21.88
CC(OCC1CC1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904870	0	39	0.0	-11.90	304.34	4.78	-7.12
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1CC1	REAL250004904871	0	38	0.0	-9.49	291.68	5.04	-4.45
CC1CCCCC1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904872	0	44	0.0	-9.29	320.63	5.95	-3.34
CC1CCCN(C(=O)CC(C2CC2)C2CC2)S1(=O)=O	REAL250004904873	0	42	0.0	-8.99	322.22	6.48	-2.51
CCC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904874	0	34	0.0	-19.77	287.32	3.62	-16.15
C=CCCOCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904875	0	36	0.0	-12.22	292.68	3.94	-8.28
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C(=O)N1	REAL250004904876	0	35	0.0	-23.44	282.76	3.27	-20.17
COCCOCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904877	0	39	0.0	-13.06	312.95	1.52	-11.54
CC1CCCN(C(=O)C2CNC(=O)C2)S1(=O)=O	REAL250004904878	0	33	0.0	-14.44	260.12	-0.13	-14.57
CC(C)CCOCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904879	0	41	0.0	-12.10	318.94	4.67	-7.43
COCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904880	0	38	0.0	-10.78	300.46	2.84	-7.94
C=CCCOC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904881	0	39	0.0	-22.52	310.99	4.81	-17.71
CC1CCCN(C(=O)C2=CC=C3COCC3=C2)S1(=O)=O	REAL250004904882	0	37	0.0	-19.97	297.94	4.34	-15.63
CC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904883	0	31	0.0	-20.18	265.84	2.87	-17.31
CC1CCCN(C(=O)C=CC2=CSC=N2)S1(=O)=O	REAL250004904884	0	32	0.0	-19.55	281.32	3.70	-15.85
CC1CCCN(C(=O)C2=CC=NN2C)S1(=O)=O	REAL250004904885	0	32	0.0	-12.20	257.97	2.16	-10.04
CC1CCCN(C(=O)C2=CC=C(C(N)=O)N=C2)S1(=O)=O	REAL250004904886	0	35	0.0	-19.85	293.16	0.02	-19.83
CC1CCCN(C(=O)CC2=CN(C)N=C2)S1(=O)=O	REAL250004904887	0	35	0.0	-15.45	286.59	2.98	-12.47
CCN1N=C(C)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904888	0	38	0.0	-12.48	302.21	3.57	-8.91
CC1=CC=CC(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904889	0	38	0.0	-11.89	305.18	5.85	-6.04
CC1CCCN(C(=O)C2CCCCCC2)S1(=O)=O	REAL250004904890	0	41	0.0	-19.01	298.35	5.81	-13.20
CC1CCCN(C(=O)C2=CC=CC(F)=C2F)S1(=O)=O	REAL250004904891	0	32	0.0	-13.05	274.75	4.39	-8.66
CC1CCCC(CC(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004904892	0	44	0.0	-9.35	324.49	6.08	-3.27
CCCC(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904893	0	40	0.0	-9.42	301.75	4.99	-4.43
CCSC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004904894	0	41	0.0	-21.65	312.43	5.65	-16.00
CC(C)CC(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904895	0	43	0.0	-9.30	318.90	5.50	-3.80
CC1=CC=C(F)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904896	0	35	0.0	-21.19	290.10	5.80	-15.39
CC1CCCN(C(=O)CCN2CCCC2=O)S1(=O)=O	REAL250004904897	0	39	0.0	-18.62	309.86	3.27	-15.35
CC1=CC=C(C)C(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904898	0	41	0.0	-11.86	321.96	6.35	-5.51
CC1CCCN(C(=O)C2CCCOC2)S1(=O)=O	REAL250004904899	0	36	0.0	-17.92	277.46	3.05	-14.87
CC1CCCN(C(=O)C2=CSC=N2)S1(=O)=O	REAL250004904900	0	28	0.0	-18.78	245.76	2.90	-15.88
CC1CCCN(C(=O)CC2CC3CCC2C3)S1(=O)=O	REAL250004904901	0	42	0.0	-9.63	308.71	5.79	-3.84
CC1CCCN(C(=O)CCCN2C=CC=N2)S1(=O)=O	REAL250004904902	0	38	0.0	-15.82	307.67	3.96	-11.86
CCOCCOC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904903	0	42	0.0	-25.21	332.17	3.68	-21.53
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)N=CO1	REAL250004904904	0	31	0.0	-17.75	256.63	1.70	-16.05
CC1=CC=C(C(C)C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904905	0	41	0.0	-21.46	320.64	6.94	-14.52
CC1CCCN(C(=O)C2=CC=CN(C)C2=O)S1(=O)=O	REAL250004904906	0	35	0.0	-25.02	281.52	4.50	-20.52
CC1CCCN(C(=O)C2CCC3=CC=CC=C32)S1(=O)=O	REAL250004904907	0	39	0.0	-11.38	301.69	6.22	-5.16
COC(=O)NCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904908	0	36	0.0	-14.62	295.43	-0.07	-14.69
CC1=CC=CC=C1CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904909	0	41	0.0	-11.03	320.58	6.47	-4.56
COC(=O)NCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904910	0	39	0.0	-14.22	316.93	0.75	-13.47
CC1CCCN(C(=O)CC2=CCCCC2)S1(=O)=O	REAL250004904911	0	39	0.0	-10.42	299.66	5.42	-5.00
CC1CCCN(C(=O)CCCC(C)(C)C)S1(=O)=O	REAL250004904912	0	43	0.0	-9.56	322.03	5.46	-4.10
CCC(CC(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004904913	0	43	0.0	-9.24	312.00	5.21	-4.03
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC=C1F	REAL250004904914	0	35	0.0	-17.07	289.68	5.79	-11.28
CC1CCCN(C(=O)COCC2CCCO2)S1(=O)=O	REAL250004904915	0	40	0.0	-15.87	315.42	3.04	-12.83
CC1CCCN(C(=O)C2=COC3=CC=CC=C23)S1(=O)=O	REAL250004904916	0	35	0.0	-21.63	290.19	5.56	-16.07
CC1CCCN(C(=O)C2COC3=CC=CC=C32)S1(=O)=O	REAL250004904917	0	37	0.0	-13.36	292.59	4.20	-9.16
CC1CCCN(C(=O)C=CC2CCOCC2)S1(=O)=O	REAL250004904918	0	40	0.0	-21.20	313.06	4.51	-16.69
CC1CCCN(C(=O)CCCS(C)(=O)=O)S1(=O)=O	REAL250004904919	0	37	0.0	-21.57	308.93	0.54	-21.03
CC1=NN(C)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904920	0	35	0.0	-22.18	285.65	3.38	-18.80
CSC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904921	0	33	0.0	-17.22	286.08	4.55	-12.67
CC(CC1=CC=CC=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904922	0	41	0.0	-18.82	322.59	7.11	-11.71
CCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004904923	0	35	0.0	-19.45	284.96	3.65	-15.80
COC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004904924	0	34	0.0	-13.23	283.87	-1.15	-14.38
CC1CCCN(C(=O)C2=CN3C=NN=C3C=C2)S1(=O)=O	REAL250004904925	0	34	0.0	-17.64	284.36	5.55	-12.09
CC1CCCN(C(=O)CC2CCOCC2)S1(=O)=O	REAL250004904926	0	39	0.0	-10.45	294.70	3.08	-7.37
CC1CCCN(C(=O)CCC2=CSC=N2)S1(=O)=O	REAL250004904927	0	34	0.0	-12.32	289.51	3.03	-9.29
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1F	REAL250004904928	0	38	0.0	-11.33	299.31	5.65	-5.68
CCNC(=O)CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904929	0	41	0.0	-17.54	326.40	2.16	-15.38
COC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=C1	REAL250004904930	0	39	0.0	-12.40	310.06	4.11	-8.29
CC1CCCN(C(=O)C2CC3=CC=CC=C32)S1(=O)=O	REAL250004904931	0	36	0.0	-11.60	283.07	5.86	-5.74
CC1CCCC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004904932	0	41	0.0	-19.58	297.97	5.65	-13.93
CC1=NN(C)C=C1CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904933	0	41	0.0	-15.14	328.73	4.34	-10.80
CC1CCCN(C(=O)COC2CCOCC2)S1(=O)=O	REAL250004904934	0	40	0.0	-13.41	311.47	2.84	-10.57
CCCCC(CC)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904935	0	46	0.0	-9.34	337.37	6.29	-3.05
CC1CCCN(C(=O)C2CCSCC2)S1(=O)=O	REAL250004904936	0	36	0.0	-20.15	286.92	5.10	-15.05
CC(C)N1C=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004904937	0	38	0.0	-19.67	303.80	4.76	-14.91
CC1CCC(CC(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004904938	0	44	0.0	-9.29	324.46	6.08	-3.21
CC(CC1CCCC1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904939	0	44	0.0	-9.12	320.40	6.01	-3.11
CC1CCCN(C(=O)CCC2CCCCO2)S1(=O)=O	REAL250004904940	0	42	0.0	-10.61	319.78	4.12	-6.49
CC(OC1CCCC1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904941	0	42	0.0	-11.64	314.19	5.11	-6.53
CC1CCCN(C(=O)C2CC3CCC2O3)S1(=O)=O	REAL250004904942	0	37	0.0	-10.44	273.47	2.55	-7.89
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC(F)=C1	REAL250004904943	0	38	0.0	-20.21	305.65	6.34	-13.87
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)N=NN1C	REAL250004904944	0	34	0.0	-17.68	275.85	2.37	-15.31
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CS1	REAL250004904945	0	35	0.0	-21.63	291.19	5.48	-16.15
CC1CCCN(C(=O)CCC(C)(C)C)S1(=O)=O	REAL250004904946	0	40	0.0	-9.60	300.53	4.68	-4.92
CC1CCCN(C(=O)C2=CC3=C(C=CO3)S2)S1(=O)=O	REAL250004904947	0	32	0.0	-20.45	276.61	4.28	-16.17
CC1=CC=CC(C(C)C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904948	0	41	0.0	-21.34	320.65	6.93	-14.41
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CSC=C1	REAL250004904949	0	35	0.0	-21.00	290.33	5.31	-15.69
CCOC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC=N1	REAL250004904950	0	38	0.0	-17.25	310.35	2.70	-14.55
CCCCSCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904951	0	41	0.0	-10.20	332.99	5.92	-4.28
CC1CCCN(C(=O)C=CC2CCCCC2)S1(=O)=O	REAL250004904952	0	42	0.0	-19.12	322.11	6.90	-12.22
CSCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904953	0	38	0.0	-10.65	311.53	5.01	-5.64
CC1CCCN(C(=O)CC2CCOC2)S1(=O)=O	REAL250004904954	0	36	0.0	-10.78	278.17	2.27	-8.51
CC1CCC(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004904955	0	41	0.0	-8.73	294.71	5.26	-3.47
CC1CCCN(C(=O)C2=C3C=CC=CN3N=C2)S1(=O)=O	REAL250004904956	0	35	0.0	-22.50	290.00	4.84	-17.66
CC1CCCN(C(=O)C2CCCCCCC2)S1(=O)=O	REAL250004904957	0	44	0.0	-8.45	294.78	5.42	-3.03
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CO1	REAL250004904958	0	35	0.0	-24.35	283.49	4.95	-19.40
CC1=CC(F)=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904959	0	35	0.0	-12.74	290.37	5.04	-7.70
CC1CCC(CCC(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904960	0	42	0.0	-11.97	322.91	4.08	-7.89
CCC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904961	0	40	0.0	-8.90	291.22	4.58	-4.32
CCCCCCC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904962	0	46	0.0	-19.06	348.78	7.23	-11.83
CC1CCCN(C(=O)CCC2CCOCC2)S1(=O)=O	REAL250004904963	0	42	0.0	-10.71	317.13	3.79	-6.92
CC1=CC=C(C(C)C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904964	0	38	0.0	-25.05	305.06	5.77	-19.28
CC1CCCN(C(=O)CCCC2CCCC2)S1(=O)=O	REAL250004904965	0	44	0.0	-9.55	331.91	6.39	-3.16
CC1CCCN(C(=O)C2=NN(C)C(C3CC3)=C2)S1(=O)=O	REAL250004904966	0	39	0.0	-20.34	314.09	5.39	-14.95
CCCCCC(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904967	0	46	0.0	-9.27	344.75	6.55	-2.72
CC(C(=O)N1CCCC(C)S1(=O)=O)C1CCCC1	REAL250004904968	0	41	0.0	-9.15	300.08	5.31	-3.84
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C(F)=C1	REAL250004904969	0	35	0.0	-21.34	290.10	5.81	-15.53
CC1=CSC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904970	0	32	0.0	-18.05	273.02	4.73	-13.32
CC1CCCN(C(=O)C2=CC=C(C#N)S2)S1(=O)=O	REAL250004904971	0	30	0.0	-18.46	272.53	4.60	-13.86
CC1=CC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904972	0	35	0.0	-17.88	282.32	4.72	-13.16
CC1CCCN(C(=O)CCC2CCC2)S1(=O)=O	REAL250004904973	0	38	0.0	-9.74	293.54	5.07	-4.67
C=CCOCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904974	0	39	0.0	-11.45	313.73	3.60	-7.85
CC1CCCN(C(=O)C2CC2C2CCCCC2)S1(=O)=O	REAL250004904975	0	45	0.0	-9.89	331.26	6.82	-3.07
CC1CCCN(C(=O)CCC(F)(F)F)S1(=O)=O	REAL250004904976	0	31	0.0	-10.01	263.43	3.37	-6.64
CC1CCCN(C(=O)CC2CCCCCC2)S1(=O)=O	REAL250004904977	0	44	0.0	-9.28	315.36	5.86	-3.42
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004904978	0	38	0.0	-26.83	304.11	4.08	-22.75
CC1CCCN(C(=O)CCC2=COC=C2)S1(=O)=O	REAL250004904979	0	35	0.0	-12.35	285.95	3.96	-8.39
CC1CCCN(C(=O)CCC2CCCOC2)S1(=O)=O	REAL250004904980	0	42	0.0	-10.68	316.98	3.78	-6.90
CC1=CC=CN=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904981	0	34	0.0	-17.02	277.87	3.13	-13.89
CC1CCCN(C(=O)C2C(C)(C)C2(C)C)S1(=O)=O	REAL250004904982	0	41	0.0	-8.94	306.02	5.02	-3.92
CC1CCCN(C(=O)CCC2CCOC2)S1(=O)=O	REAL250004904983	0	39	0.0	-10.75	299.37	2.98	-7.77
CC1CCCN(C(=O)C2=CC(C#N)=CS2)S1(=O)=O	REAL250004904984	0	30	0.0	-21.74	271.89	4.40	-17.34
CC(C)C1=NN(C)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904985	0	41	0.0	-14.40	325.90	3.93	-10.47
CC(C)C1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004904986	0	41	0.0	-20.22	323.22	5.13	-15.09
COC1=CSC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904987	0	33	0.0	-19.27	281.34	3.34	-15.93
CC(C)CCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904988	0	46	0.0	-9.60	348.85	6.62	-2.98
CC1=CC=C(CCC(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904989	0	38	0.0	-12.12	307.88	4.95	-7.17
COC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004904990	0	35	0.0	-15.19	290.17	1.63	-13.56
CC1CCCN(C(=O)COC2CCOC2)S1(=O)=O	REAL250004904991	0	37	0.0	-14.52	293.83	2.02	-12.50
CC1CCCN(C(=O)C2CC23CCCC3)S1(=O)=O	REAL250004904992	0	39	0.0	-18.82	298.48	6.16	-12.66
CC1CCCN(C(=O)C2CC(F)(F)C2)S1(=O)=O	REAL250004904993	0	32	0.0	-10.25	260.28	3.76	-6.49
CC1CCCN(C(=O)C2=CN(C)C=C2)S1(=O)=O	REAL250004904994	0	33	0.0	-20.85	268.15	4.71	-16.14
CC1CCCN(C(=O)CC2CCCCO2)S1(=O)=O	REAL250004904995	0	39	0.0	-11.03	297.90	4.10	-6.93
COCC(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904996	0	38	0.0	-10.75	294.96	2.68	-8.07
CC(C)N1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904997	0	38	0.0	-14.09	305.24	3.60	-10.49
CC1CCCN(C(=O)C2CCC(C)(C)CC2)S1(=O)=O	REAL250004904998	0	44	0.0	-18.87	320.59	6.33	-12.54
CC1CCCN(C(=O)C2CCNC(=O)C2)S1(=O)=O	REAL250004904999	0	36	0.0	-22.09	284.13	1.46	-20.63
CC1=NOC(CCC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905000	0	36	0.0	-12.98	296.78	1.60	-11.38
CCC1(C)CC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905001	0	38	0.0	-9.64	288.00	4.73	-4.91
CC1CCCN(C(=O)C2CC23CCC3)S1(=O)=O	REAL250004905002	0	36	0.0	-19.09	283.36	5.65	-13.44
CC(C)C1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905003	0	40	0.0	-17.59	315.79	5.89	-11.70
CCC(CC)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905004	0	40	0.0	-9.39	298.21	4.84	-4.55
CCC(=CC(=O)N1CCCC(C)S1(=O)=O)CC	REAL250004905005	0	38	0.0	-17.20	293.67	5.55	-11.65
CC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905006	0	34	0.0	-12.25	278.83	3.20	-9.05
CC1CCC(CC(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905007	0	41	0.0	-9.44	307.55	5.46	-3.98
CC1CCC(=CC(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905008	0	39	0.0	-18.34	300.29	6.12	-12.22
CC1CCCN(C(=O)C2CCSC2)S1(=O)=O	REAL250004905009	0	33	0.0	-10.38	263.67	3.79	-6.59
CC1CCCN(C(=O)CCC2=NN=CN2)S1(=O)=O	REAL250004905010	0	34	0.0	-17.51	279.21	3.41	-14.10
CC1CCCN(C(=O)CCC2=NNC=N2)S1(=O)=O	REAL250004905010	1	34	0.0	-16.42	279.82	3.03	-13.39
CC1CCCN(C(=O)CC2CCSCC2)S1(=O)=O	REAL250004905011	0	39	0.0	-10.05	303.51	5.15	-4.90
CCOC(CC(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905012	0	44	0.0	-10.98	330.69	4.92	-6.06
CC1=C(C)OC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905013	0	35	0.0	-18.27	283.92	4.74	-13.53
COC(=O)CC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905014	0	37	0.0	-17.48	296.82	4.20	-13.28
C=CCC(CC=C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905015	0	39	0.0	-9.74	302.07	5.23	-4.51
CC1CCCN(C(=O)C2=CC=C(C3CC3)S2)S1(=O)=O	REAL250004905016	0	36	0.0	-17.93	302.51	6.33	-11.60
CCC1CCC(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905017	0	39	0.0	-12.36	297.89	4.39	-7.97
CC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1F	REAL250004905018	0	35	0.0	-13.24	288.77	4.98	-8.26
CCN1N=CC=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905019	0	39	0.0	-13.10	318.45	4.05	-9.05
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N=C1	REAL250004905020	0	34	0.0	-19.00	277.54	4.69	-14.31
CC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905021	0	35	0.0	-13.98	286.48	4.15	-9.83
CCCC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905022	0	43	0.0	-9.03	309.79	5.51	-3.52
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC(C)=C1F	REAL250004905023	0	38	0.0	-10.97	309.05	5.59	-5.38
CC(C)N1C=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905024	0	39	0.0	-13.50	308.79	5.22	-8.28
COC1=NC=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905025	0	35	0.0	-21.89	290.90	1.95	-19.94
CCOC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905026	0	38	0.0	-13.05	311.39	1.86	-11.19
CC1CCCN(C(=O)CN(C)C(=O)C2CC2)S1(=O)=O	REAL250004905027	0	39	0.0	-19.11	312.40	3.73	-15.38
CC1CCCN(C(=O)CC2(C)CCCCC2)S1(=O)=O	REAL250004905028	0	44	0.0	-8.77	311.59	5.72	-3.05
CC(C(=O)N1CCCC(C)S1(=O)=O)C1CCOCC1	REAL250004905029	0	42	0.0	-10.16	306.85	3.48	-6.68
CC1CCCN(C(=O)CC2=CC=CO2)S1(=O)=O	REAL250004905030	0	32	0.0	-12.88	264.53	3.32	-9.56
CC1CCCN(C(=O)C2CSCCS2)S1(=O)=O	REAL250004905031	0	34	0.0	-18.29	288.70	5.04	-13.25
CSC(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905032	0	35	0.0	-10.45	284.35	4.02	-6.43
CCCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905033	0	37	0.0	-17.18	302.21	3.57	-13.61
CC1=CC(F)=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905034	0	35	0.0	-10.77	287.05	4.87	-5.90
CCC(SC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905035	0	35	0.0	-22.04	281.77	4.50	-17.54
CC1CCCN(C(=O)COC2(C)CCC2)S1(=O)=O	REAL250004905036	0	39	0.0	-12.63	300.95	4.37	-8.26
CC1CCCN(C(=O)C2CCCCO2)S1(=O)=O	REAL250004905037	0	36	0.0	-23.25	275.96	3.78	-19.47
CC1CCCN(C(=O)C2=CC=C(C(N)=O)O2)S1(=O)=O	REAL250004905038	0	33	0.0	-19.93	281.02	0.17	-19.76
CC(C)C1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905039	0	40	0.0	-17.43	319.40	5.17	-12.26
CCC(C)OCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905040	0	38	0.0	-12.27	299.41	4.12	-8.15
CC1CCCN(C(=O)C2=C3CCCCN3N=C2)S1(=O)=O	REAL250004905041	0	39	0.0	-19.70	307.17	4.47	-15.23
CC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)S1	REAL250004905042	0	34	0.0	-17.34	284.61	4.25	-13.09
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)SC=N1	REAL250004905043	0	34	0.0	-18.76	286.78	3.52	-15.24
CC(=O)C1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905044	0	37	0.0	-21.70	305.51	5.56	-16.14
CC(=O)C1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004905045	0	37	0.0	-23.47	304.74	5.54	-17.93
CC1=CC=NC=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905046	0	38	0.0	-20.54	307.66	5.27	-15.27
CC1CCCN(C(=O)C2=CC=NC(C3CC3)=C2)S1(=O)=O	REAL250004905047	0	38	0.0	-18.53	306.05	5.31	-13.22
CC1CCCN(C(=O)C2CCCCS2)S1(=O)=O	REAL250004905048	0	36	0.0	-18.69	287.92	5.28	-13.41
CC1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905049	0	38	0.0	-9.40	282.64	4.69	-4.71
CCC(C)CCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905050	0	46	0.0	-9.61	345.59	6.49	-3.12
COCCCOCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905051	0	39	0.0	-13.94	313.54	2.45	-11.49
CCCCCC(CC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905052	0	46	0.0	-9.54	338.01	6.30	-3.24
CC1CCCN(C(=O)C2=CC=CC(Cl)=N2)S1(=O)=O	REAL250004905053	0	31	0.0	-16.74	272.56	4.49	-12.25
CC1CC(C(=O)N2CCCC(C)S2(=O)=O)CCC1=O	REAL250004905054	0	40	0.0	-24.74	305.95	5.00	-19.74
CC1CCCN(C(=O)C2=NN(C(F)F)C=C2)S1(=O)=O	REAL250004905055	0	32	0.0	-20.42	276.23	3.56	-16.86
CC1CCCN(C(=O)COC(C)(C)C)S1(=O)=O	REAL250004905056	0	38	0.0	-12.45	292.68	3.70	-8.75
CC1CCCN(C(=O)C(F)CC2=CC=CC=C2)S1(=O)=O	REAL250004905057	0	38	0.0	-17.90	312.57	6.81	-11.09
COCCCC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905058	0	41	0.0	-19.37	317.95	3.96	-15.41
CC1CCCN(C(=O)CN(C)C2=CC=CC=C2)S1(=O)=O	REAL250004905059	0	40	0.0	-12.35	314.36	5.35	-7.00
CCCC(CCC)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905060	0	46	0.0	-9.27	341.19	6.38	-2.89
CC1CCCN(C(=O)CCCC(F)(F)F)S1(=O)=O	REAL250004905061	0	34	0.0	-11.24	284.93	4.15	-7.09
CCCC(=CC(=O)N1CCCC(C)S1(=O)=O)CCC	REAL250004905062	0	44	0.0	-16.85	336.67	7.10	-9.75
CC1CC(=O)CCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905063	0	40	0.0	-12.27	298.12	4.20	-8.07
CC1CCCN(C(=O)C=C2CCSCC2)S1(=O)=O	REAL250004905064	0	37	0.0	-19.27	295.97	5.68	-13.59
CSC(C)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905065	0	38	0.0	-11.56	306.27	4.76	-6.80
C#CCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905066	0	36	0.0	-10.95	294.07	5.07	-5.88
CC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=N1	REAL250004905067	0	36	0.0	-13.08	292.65	2.67	-10.41
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC=N1	REAL250004905068	0	31	0.0	-18.83	255.07	0.56	-18.27
CC1=NC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905069	0	34	0.0	-18.12	277.07	1.30	-16.82
CC1=CC=CC(C)=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905070	0	41	0.0	-12.13	317.91	6.22	-5.91
CCC1=NN(C)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905071	0	38	0.0	-20.94	308.96	4.19	-16.75
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=NN1C(C)C	REAL250004905072	0	41	0.0	-19.43	325.36	4.82	-14.61
COCC(=O)N(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905073	0	39	0.0	-18.41	314.41	2.38	-16.03
CC1CCCN(C(=O)CCC2=CC=CN=C2)S1(=O)=O	REAL250004905074	0	37	0.0	-12.83	300.05	4.22	-8.61
CC1CCCN(C(=O)C2CCCC(C)(C)C2)S1(=O)=O	REAL250004905075	0	44	0.0	-9.20	314.00	5.52	-3.68
CC1CCCN(C(=O)C2=CC3=CN=CN3C=C2)S1(=O)=O	REAL250004905076	0	35	0.0	-16.90	290.38	5.75	-11.15
COC(=O)N[C@@H](C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905077	0	36	0.0	-12.66	288.29	0.08	-12.58
CC1CCCN(C(=O)CCC2=CC=NC=C2)S1(=O)=O	REAL250004905078	0	37	0.0	-12.33	300.06	4.23	-8.10
C#CCOCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905079	0	34	0.0	-12.45	285.11	2.80	-9.65
C=C(C)C(CC(=O)N1CCCC(C)S1(=O)=O)OCC	REAL250004905080	0	42	0.0	-10.40	331.71	4.95	-5.45
CCC(CC)C(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905081	0	43	0.0	-9.79	308.13	5.22	-4.57
CC1=C(CCC(=O)N2CCCC(C)S2(=O)=O)C=NN1C	REAL250004905082	0	41	0.0	-14.21	325.49	4.20	-10.01
CC1CC(C(=O)N2CCCC(C)S2(=O)=O)CCO1	REAL250004905083	0	39	0.0	-20.54	290.18	3.46	-17.08
CC1CCC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905084	0	38	0.0	-9.30	283.02	4.71	-4.59
CC1=C(C=CC(=O)N2CCCC(C)S2(=O)=O)C=NN1C	REAL250004905085	0	39	0.0	-22.71	316.71	4.78	-17.93
CCC1=CC=C(C=CC(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905086	0	39	0.0	-18.89	320.93	6.30	-12.59
CC1CCCN(C(=O)C2=CC=NC(N(C)C)=C2)S1(=O)=O	REAL250004905087	0	39	0.0	-19.33	311.37	4.89	-14.44
CC1CCCN(C(=O)C2=CC=C3N=CNC3=N2)S1(=O)=O	REAL250004905088	0	34	0.0	-21.05	281.23	4.75	-16.30
CC1CCCN(C(=O)C2=CC=C3N=CN=C3N2)S1(=O)=O	REAL250004905088	1	34	0.0	-22.96	284.22	3.98	-18.98
CC1CCCN(C(=O)C2=CC3=NNN=C3N=C2)S1(=O)=O	REAL250004905089	0	33	0.0	-20.70	279.91	1.75	-18.95
CC1CCCN(C(=O)C2=CN=CN=C2)S1(=O)=O	REAL250004905090	0	30	0.0	-12.00	251.75	2.19	-9.81
CC1CCCN(C(=O)C2=CC=C(N(C)C)C=N2)S1(=O)=O	REAL250004905091	0	39	0.0	-18.91	308.22	4.49	-14.42
CC1=NC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)N=C1C	REAL250004905092	0	39	0.0	-17.67	310.85	2.35	-15.32
CC1CCCN(C(=O)C2CC23CCOC3)S1(=O)=O	REAL250004905093	0	37	0.0	-10.54	287.45	2.89	-7.65
CC1CCCN(C(=O)C2=CCOCC2)S1(=O)=O	REAL250004905094	0	34	0.0	-11.74	269.61	2.11	-9.63
CCC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004905095	0	41	0.0	-11.60	326.70	6.63	-4.97
CC#CCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905096	0	36	0.0	-12.08	294.40	5.24	-6.84
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC(C2CC2)=N1	REAL250004905097	0	38	0.0	-17.22	308.54	3.02	-14.20
CC(CCC(C)(C)C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905098	0	46	0.0	-18.93	339.51	6.58	-12.35
CC1CCCN(C(=O)C2C=CCCC2)S1(=O)=O	REAL250004905099	0	36	0.0	-10.58	270.90	4.56	-6.02
CC1CCCN(C(=O)C2=COC(C(N)=O)=C2)S1(=O)=O	REAL250004905100	0	33	0.0	-26.22	280.12	-0.04	-26.26
CC1CCCN(C(=O)C2CC3(CC(C#N)C3)C2)S1(=O)=O	REAL250004905101	0	40	0.0	-16.58	316.60	5.63	-10.95
CC1CCCN(C(=O)C2=CC=C3C=CNC3=N2)S1(=O)=O	REAL250004905102	0	35	0.0	-19.76	286.91	5.15	-14.61
CC1=NSC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905103	0	31	0.0	-18.07	265.45	3.29	-14.78
CCC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004905104	0	38	0.0	-20.40	305.17	4.63	-15.77
CC1CCCN(C(=O)C2COCCN2C)S1(=O)=O	REAL250004905105	0	38	0.0	-11.60	283.11	-0.22	-11.82
C#CCCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905106	0	39	0.0	-11.42	315.57	5.85	-5.57
CC1CC(C)CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905107	0	44	0.0	-19.06	328.28	6.65	-12.41
CC1CCCN(C(=O)C2CCC(C)(C)C2)S1(=O)=O	REAL250004905108	0	41	0.0	-19.73	308.53	5.90	-13.83
CCCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905109	0	38	0.0	-19.03	306.46	4.41	-14.62
COC(C)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905110	0	38	0.0	-11.44	298.51	2.83	-8.61
C[C@H](C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004905111	0	38	0.0	-21.47	298.96	6.27	-15.20
C[C@@H](C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004905112	0	38	0.0	-11.20	294.31	5.70	-5.50
CCC1CC(C(=O)N2CCCC(C)S2(=O)=O)CCO1	REAL250004905113	0	42	0.0	-10.57	307.94	3.90	-6.67
CC(C)CN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905114	0	41	0.0	-22.12	321.85	5.22	-16.90
CCC(C)C(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905115	0	40	0.0	-19.08	299.37	5.30	-13.78
CC(C)OCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905116	0	41	0.0	-11.18	321.10	3.77	-7.41
CC1CCCN(C(=O)C2=NN3CCCOC3=C2)S1(=O)=O	REAL250004905117	0	37	0.0	-20.58	296.90	2.46	-18.12
CC1CCCN(C(=O)C2CC3=CC=CC=C3C2)S1(=O)=O	REAL250004905118	0	39	0.0	-19.70	305.13	6.89	-12.81
COC1(CC(=O)N2CCCC(C)S2(=O)=O)CCC1	REAL250004905119	0	39	0.0	-11.86	296.93	3.01	-8.85
CC1OCCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905120	0	39	0.0	-22.86	291.90	4.30	-18.56
CC(=O)C(C)(C)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905121	0	42	0.0	-15.45	319.95	4.44	-11.01
CC1CCCN(C(=O)C2=CC(Cl)=CS2)S1(=O)=O	REAL250004905122	0	29	0.0	-18.01	267.82	4.53	-13.48
CC1CCCN(C(=O)CCC2=CC=NC=N2)S1(=O)=O	REAL250004905123	0	36	0.0	-13.06	294.38	4.03	-9.03
CC1CCCN(C(=O)C2=CSC(Cl)=C2)S1(=O)=O	REAL250004905124	0	29	0.0	-16.94	268.81	4.62	-12.32
COC1CCC(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905125	0	42	0.0	-23.79	309.63	4.05	-19.74
CCN1C=C(CC(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905126	0	38	0.0	-14.45	308.16	3.85	-10.60
CC(C)N1C=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905127	0	38	0.0	-14.64	305.42	3.45	-11.19
CCC1=CC=CC=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905128	0	41	0.0	-11.90	319.55	6.33	-5.57
CC1CCCN(C(=O)C=CC2=CC=CN2)S1(=O)=O	REAL250004905129	0	34	0.0	-21.90	280.01	4.41	-17.49
CC(=O)N1CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905130	0	36	0.0	-14.00	289.68	1.93	-12.07
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CO1	REAL250004905131	0	32	0.0	-18.86	263.59	3.89	-14.97
CC1CCCN(C(=O)CC2=NNC=C2)S1(=O)=O	REAL250004905132	0	32	0.0	-16.38	262.87	1.65	-14.73
CC1CCCN(C(=O)CC2=CC=NN2)S1(=O)=O	REAL250004905132	1	32	0.0	-13.44	263.71	1.52	-11.92
CC[C@H]1CC[C@H](C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905133	0	44	0.0	-9.75	321.07	6.02	-3.73
CC(C)C1(C)CC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905134	0	41	0.0	-9.43	307.00	5.31	-4.12
COC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004905135	0	36	0.0	-20.39	287.47	1.73	-18.66
CC1CC(C(=O)N2CCCC(C)S2(=O)=O)CO1	REAL250004905136	0	36	0.0	-19.24	280.24	3.02	-16.22
CC(C)C(F)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905137	0	34	0.0	-18.48	270.83	4.29	-14.19
CCN1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905138	0	35	0.0	-14.02	284.90	2.92	-11.10
CC1CCCN(C(=O)C2=CCCCCC2)S1(=O)=O	REAL250004905139	0	39	0.0	-10.55	295.16	5.06	-5.49
CC1CCCN(C(=O)CC2=COC=C2)S1(=O)=O	REAL250004905140	0	32	0.0	-12.66	264.55	3.15	-9.51
CC1CCCN(C(=O)CCN2C=CN=N2)S1(=O)=O	REAL250004905141	0	34	0.0	-15.81	280.01	1.94	-13.87
CC1CCCN(C(=O)C2CCN(C)C2=O)S1(=O)=O	REAL250004905142	0	36	0.0	-25.63	287.87	2.78	-22.85
CC1CCCN(C(=O)C2CCCC2(C)C)S1(=O)=O	REAL250004905143	0	41	0.0	-9.11	297.77	5.05	-4.06
CC(=O)CC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905144	0	42	0.0	-13.67	312.41	4.70	-8.97
CC1CCCN(C(=O)C2=C3C=NC=CN3N=C2)S1(=O)=O	REAL250004905145	0	34	0.0	-21.08	285.11	3.04	-18.04
CCOC1CC(CC(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905146	0	42	0.0	-11.63	326.84	4.22	-7.41
CC1CCCN(C(=O)CCC2=CC=NN2C)S1(=O)=O	REAL250004905147	0	38	0.0	-13.69	305.47	3.54	-10.15
CC1CCCN(C(=O)C2(F)CCCC2)S1(=O)=O	REAL250004905148	0	35	0.0	-18.01	270.18	4.68	-13.33
CCC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=CO1	REAL250004905149	0	34	0.0	-17.03	280.52	2.39	-14.64
CCOC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=CO1	REAL250004905150	0	35	0.0	-15.79	291.82	1.25	-14.54
CC1CCCN(C(=O)CC2C=CCCC2)S1(=O)=O	REAL250004905151	0	39	0.0	-9.82	295.92	5.35	-4.47
CC(=O)CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905152	0	36	0.0	-15.99	289.99	3.68	-12.31
CC1CCCC1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905153	0	41	0.0	-9.55	307.88	5.43	-4.12
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004905154	0	38	0.0	-20.98	298.66	6.25	-14.73
CC1CCCN(C(=O)C2=CC=NC=N2)S1(=O)=O	REAL250004905155	0	30	0.0	-16.82	250.64	3.93	-12.89
CCOC1=CN=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905156	0	37	0.0	-16.90	304.96	1.57	-15.33
CC1=CC(C)=NC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905157	0	37	0.0	-18.22	298.79	5.33	-12.89
CC1CCCN(C(=O)C2CCC(F)C2)S1(=O)=O	REAL250004905158	0	35	0.0	-9.22	268.83	4.16	-5.06
CC1=C(C#N)C=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905159	0	36	0.0	-12.18	298.96	5.13	-7.05
CC1CCCN(C(=O)C2CCCC(F)(F)C2)S1(=O)=O	REAL250004905160	0	38	0.0	-10.89	291.58	4.94	-5.95
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C#N	REAL250004905161	0	36	0.0	-12.15	302.53	5.19	-6.96
CC1CC(C)C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905162	0	39	0.0	-21.35	297.21	4.29	-17.06
CC1CCCN(C(=O)COC2=CSC=C2)S1(=O)=O	REAL250004905163	0	33	0.0	-12.85	283.55	4.08	-8.77
CC1CCCN(C(=O)[C@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004905164	0	32	0.0	-23.96	270.39	4.71	-19.25
CCCCC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905165	0	40	0.0	-18.99	305.78	5.67	-13.32
CC1CCCN(C(=O)C2=CN=NN2C)S1(=O)=O	REAL250004905166	0	31	0.0	-14.13	254.54	0.06	-14.07
CC1CCCN(C(=O)C2CCCOCC2)S1(=O)=O	REAL250004905167	0	39	0.0	-10.45	286.21	2.80	-7.65
COC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905168	0	38	0.0	-11.70	286.08	3.36	-8.34
CC1CCCN(C(=O)C2=NC=CS2)S1(=O)=O	REAL250004905169	0	28	0.0	-17.23	246.47	3.00	-14.23
CC1=C(C)SC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905170	0	34	0.0	-23.54	284.58	3.30	-20.24
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=C(C#N)O1	REAL250004905171	0	33	0.0	-12.86	285.68	3.68	-9.18
CC1CCCN(C(=O)CC2CCC(F)(F)C2)S1(=O)=O	REAL250004905172	0	38	0.0	-10.07	300.16	5.03	-5.04
CC1CCCN(C(=O)CC(C)(C)C#N)S1(=O)=O	REAL250004905173	0	35	0.0	-10.97	276.28	3.72	-7.25
CC1CCCN(C(=O)C2CCC(F)(F)C2)S1(=O)=O	REAL250004905174	0	35	0.0	-9.92	275.36	4.25	-5.67
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CO1	REAL250004905175	0	35	0.0	-19.27	284.99	4.67	-14.60
CC1CCCN(C(=O)CC2CCCOC2)S1(=O)=O	REAL250004905176	0	39	0.0	-11.15	294.64	3.10	-8.05
CC1CCCN(C(=O)CCC2=CN=CC=N2)S1(=O)=O	REAL250004905177	0	36	0.0	-13.34	294.18	2.35	-10.99
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CN1C	REAL250004905178	0	36	0.0	-14.80	289.55	4.42	-10.38
CC1COCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905179	0	39	0.0	-10.83	289.10	2.80	-8.03
CC1CCCN(C(=O)C2CC3CCCC(C3)C2)S1(=O)=O	REAL250004905180	0	45	0.0	-9.86	314.81	6.18	-3.68
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NS1	REAL250004905181	0	31	0.0	-17.05	267.06	3.93	-13.12
CCC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905182	0	37	0.0	-17.44	299.17	4.59	-12.85
CC1CCCN(C(=O)C2=CC=CC(N(C)C)=C2)S1(=O)=O	REAL250004905183	0	40	0.0	-12.54	310.85	4.65	-7.89
CC1CCCN(C(=O)C2=COC(C3CC3)=N2)S1(=O)=O	REAL250004905184	0	35	0.0	-16.73	290.50	3.20	-13.53
CC(=O)C1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905185	0	34	0.0	-18.45	287.49	3.98	-14.47
CC1CCCN(C(=O)CCOCC(F)F)S1(=O)=O	REAL250004905186	0	35	0.0	-14.47	292.34	2.58	-11.89
CC1C(=O)CCC1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905187	0	40	0.0	-11.66	310.63	4.54	-7.12
CC1CCCN(C(=O)C2CC3=CC=C(F)C=C32)S1(=O)=O	REAL250004905188	0	36	0.0	-12.67	289.03	5.77	-6.90
CC1CCCN(C(=O)CCC(F)F)S1(=O)=O	REAL250004905189	0	31	0.0	-10.82	257.96	3.26	-7.56
CC1CCCN(C(=O)CC2OCCCO2)S1(=O)=O	REAL250004905190	0	37	0.0	-12.31	289.09	2.58	-9.73
CC1CCCN(C(=O)CC2OCCO2)S1(=O)=O	REAL250004905191	0	34	0.0	-12.69	270.93	1.68	-11.01
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC=N1	REAL250004905192	0	34	0.0	-18.27	277.89	3.89	-14.38
CC1CCCN(C(=O)C2=C(C#N)N(C)N=C2)S1(=O)=O	REAL250004905193	0	33	0.0	-21.07	286.64	3.04	-18.03
CC1CCCN(C(=O)C=CC2=CN(C)C=C2)S1(=O)=O	REAL250004905194	0	37	0.0	-21.59	303.65	6.24	-15.35
CCC(C)C(OC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905195	0	41	0.0	-12.07	303.32	4.12	-7.95
COC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905196	0	34	0.0	-13.09	284.79	-0.18	-13.27
CC1CCCN(C(=O)C[C@H]2CCOC2)S1(=O)=O	REAL250004905197	0	36	0.0	-10.83	277.99	2.35	-8.48
CC1CCCN(C(=O)C2=C(Cl)OC=C2)S1(=O)=O	REAL250004905198	0	29	0.0	-12.14	260.37	2.97	-9.17
COC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)N=C1	REAL250004905199	0	38	0.0	-14.09	306.83	2.85	-11.24
CCC(C)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905200	0	40	0.0	-9.56	302.59	4.93	-4.63
CC1CCCN(C(=O)C2=C3CCCC3=CO2)S1(=O)=O	REAL250004905201	0	36	0.0	-19.89	287.94	5.19	-14.70
CC1CCCN(C(=O)C2=C3CCOCC3=CO2)S1(=O)=O	REAL250004905202	0	37	0.0	-19.95	294.28	3.28	-16.67
CCC1OCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905203	0	39	0.0	-10.59	292.52	2.86	-7.73
CC1CCCN(C(=O)C2CCC(=O)N2C)S1(=O)=O	REAL250004905204	0	36	0.0	-30.66	288.60	3.30	-27.36
CC1CCCN(C(=O)CCCCC(C)(C)C)S1(=O)=O	REAL250004905205	0	46	0.0	-9.60	343.53	6.24	-3.36
CC1CCCN(C(=O)CCCOC(C)(C)C)S1(=O)=O	REAL250004905206	0	44	0.0	-11.22	335.13	4.16	-7.06
CC1CCCN(C(=O)C2CC(C)(C)C2)S1(=O)=O	REAL250004905207	0	38	0.0	-9.63	287.14	4.71	-4.92
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CS1	REAL250004905208	0	32	0.0	-18.67	273.68	4.81	-13.86
CC1=COC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905209	0	35	0.0	-18.01	282.17	4.66	-13.35
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004905210	0	39	0.0	-20.94	313.48	7.32	-13.62
CC1CCCN(C(=O)COC(F)F)S1(=O)=O	REAL250004905211	0	29	0.0	-13.29	248.12	1.97	-11.32
CC1CCCN(C(=O)C2=C(Cl)C=CS2)S1(=O)=O	REAL250004905212	0	29	0.0	-20.54	262.93	4.39	-16.15
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=C(C(C)C)O1	REAL250004905213	0	41	0.0	-13.20	329.00	5.40	-7.80
CCCC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=CO1	REAL250004905214	0	37	0.0	-16.60	302.02	3.16	-13.44
CC1CCCN(C(=O)C2=COC(CC3CC3)=N2)S1(=O)=O	REAL250004905215	0	38	0.0	-17.23	312.29	3.89	-13.34
CC1CCCN(C(=O)C2=NN(C)N=C2)S1(=O)=O	REAL250004905216	0	31	0.0	-18.20	258.74	1.77	-16.43
CC1CCCN(C(=O)C2=CN3C=NC=C3C=C2)S1(=O)=O	REAL250004905217	1	35	0.0	-15.08	290.24	5.69	-9.39
CC1CCCN(C(=O)C2=NN(C)C(Cl)=C2)S1(=O)=O	REAL250004905218	0	32	0.0	-18.02	279.80	3.77	-14.25
CC1CCCN(C(=O)C2=CN(CC3CC3)N=N2)S1(=O)=O	REAL250004905219	0	38	0.0	-17.26	312.06	4.37	-12.89
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CS1	REAL250004905220	0	32	0.0	-17.81	272.99	4.77	-13.04
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C(C)C	REAL250004905221	0	41	0.0	-20.04	325.31	5.42	-14.62
CC1CCCN(C(=O)CCC2=NN(C)N=C2)S1(=O)=O	REAL250004905222	0	37	0.0	-14.73	302.04	2.16	-12.57
CC1CCCN(C(=O)CC2CCC3CC32)S1(=O)=O	REAL250004905223	0	39	0.0	-9.58	295.39	5.53	-4.05
CC1=CC=C(F)C(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905224	0	38	0.0	-12.36	310.62	5.89	-6.47
CC1=CN=CC(CCC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905225	0	40	0.0	-12.17	321.50	4.87	-7.30
CC1CCCN(C(=O)CCC2=CN=CN=C2)S1(=O)=O	REAL250004905226	0	36	0.0	-12.60	294.85	4.02	-8.58
CC1CCCN(C(=O)C2CC2(F)F)S1(=O)=O	REAL250004905227	0	29	0.0	-23.86	247.56	3.90	-19.96
CC1CCCN(C(=O)CCCC(=O)C2CC2)S1(=O)=O	REAL250004905228	0	40	0.0	-15.41	321.11	5.28	-10.13
CC1CCCN(C(=O)CSC(F)F)S1(=O)=O	REAL250004905229	0	29	0.0	-12.08	260.01	3.09	-8.99
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905230	0	41	0.0	-10.29	315.90	5.69	-4.60
CC1CCCN(C(=O)CCC2CCC(=O)N2)S1(=O)=O	REAL250004905231	0	39	0.0	-15.05	307.53	1.67	-13.38
CC1CCC(C(=O)N2CCCC(C)S2(=O)=O)CC1C	REAL250004905232	0	44	0.0	-9.25	318.10	5.76	-3.49
C=C[C@@H]1OCC[C@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905233	0	37	0.0	-9.96	288.70	2.83	-7.13
CC(C)CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905234	0	40	0.0	-9.63	305.86	5.06	-4.57
CCCC1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905235	0	44	0.0	-9.01	319.10	5.97	-3.04
CC1CCCN(C(=O)C2=C(Cl)N(C)N=C2)S1(=O)=O	REAL250004905236	0	32	0.0	-18.76	280.42	3.16	-15.60
CC1CCCN(C(=O)CCC(C)(C)[N+](=O)[O-])S1(=O)=O	REAL250004905237	0	39	0.0	-13.01	306.84	4.25	-8.76
CC1CCCN(C(=O)C2=CSC(C#N)=C2)S1(=O)=O	REAL250004905238	0	30	0.0	-21.92	272.86	4.60	-17.32
CC1CCCN(C(=O)C2=NSC=C2)S1(=O)=O	REAL250004905239	0	28	0.0	-17.37	245.11	3.12	-14.25
CCC1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905240	0	41	0.0	-19.53	309.17	6.11	-13.42
C#CCOC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905241	0	34	0.0	-25.75	282.47	3.99	-21.76
CC1CCCN(C(=O)C=CC2CCOC2)S1(=O)=O	REAL250004905242	0	37	0.0	-22.83	294.72	3.67	-19.16
CC1CCCN(C(=O)C2=NN3CCCC3=C2)S1(=O)=O	REAL250004905243	0	36	0.0	-21.21	287.63	4.24	-16.97
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=C(C#N)N1	REAL250004905244	0	34	0.0	-20.12	288.46	3.80	-16.32
CC1CCCN(C(=O)C2=C3CCCN3N=C2)S1(=O)=O	REAL250004905245	0	36	0.0	-17.37	289.15	2.88	-14.49
CC1CCCN(C(=O)CSC2CC2)S1(=O)=O	REAL250004905246	0	33	0.0	-11.68	278.91	4.42	-7.26
CC1CCCN(C(=O)CCC2=NN(C)C=C2)S1(=O)=O	REAL250004905247	0	38	0.0	-15.11	308.03	3.69	-11.42
CC1=C(CC(=O)N2CCCC(C)S2(=O)=O)C=NN1C	REAL250004905248	0	38	0.0	-14.77	305.11	3.43	-11.34
CC1=CC(C#N)=CN=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905249	0	35	0.0	-15.52	299.25	3.31	-12.21
CC1CCCN(C(=O)[C@H]2C[C@@H]2C2CC2)S1(=O)=O	REAL250004905250	0	36	0.0	-10.08	287.92	5.17	-4.91
COC1CCCC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905251	0	42	0.0	-10.33	314.45	3.76	-6.57
CCN1N=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905252	0	34	0.0	-18.11	280.70	2.58	-15.53
CNC(=O)NCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905253	0	37	0.0	-17.63	299.46	-0.82	-18.45
CC(C(=O)N1CCCC(C)S1(=O)=O)C(C)(F)F	REAL250004905254	0	34	0.0	-25.49	272.05	4.23	-21.26
CCN1N=NC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905255	0	34	0.0	-13.77	273.70	1.27	-12.50
CCN1N=C(C)C(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905256	0	37	0.0	-17.54	299.27	3.12	-14.42
CC1CCCN(C(=O)CCN2C=NC=CC2=O)S1(=O)=O	REAL250004905257	0	37	0.0	-17.09	304.00	3.99	-13.10
CC1CCCN(C(=O)C2CC3CCC2CC3)S1(=O)=O	REAL250004905258	0	42	0.0	-9.09	295.84	5.63	-3.46
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CN1C(C)C	REAL250004905259	0	42	0.0	-14.31	329.11	5.85	-8.46
CC1CCCN(C(=O)CC2(C#N)CC2)S1(=O)=O	REAL250004905260	0	33	0.0	-15.10	271.76	3.82	-11.28
CC1=CSC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905261	0	32	0.0	-18.20	272.47	4.68	-13.52
CCCC(OC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905262	0	38	0.0	-21.66	297.45	4.08	-17.58
CC1CCCN(C(=O)C2=NN(C)C=C2)S1(=O)=O	REAL250004905263	0	32	0.0	-21.07	263.78	3.41	-17.66
CC1CCCN(C(=O)C2=NC=CC=C2Cl)S1(=O)=O	REAL250004905264	0	31	0.0	-20.29	268.19	4.49	-15.80
CC1CCCN(C(=O)C2=C(C3CC3)OC=N2)S1(=O)=O	REAL250004905265	0	35	0.0	-18.85	286.93	3.15	-15.70
CC1CCCN(C(=O)C2=C(F)C=CS2)S1(=O)=O	REAL250004905266	0	29	0.0	-23.46	254.26	3.98	-19.48
COCC(C)C(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905267	0	41	0.0	-21.24	314.09	3.76	-17.48
CCC[C@@H]1C[C@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905268	0	38	0.0	-9.87	298.51	5.13	-4.74
CC1CCCN(C(=O)C2=CN=CS2)S1(=O)=O	REAL250004905269	0	28	0.0	-21.26	246.03	2.17	-19.09
CC1CCCN(C(=O)C2=C3OCCCN3N=C2)S1(=O)=O	REAL250004905270	0	37	0.0	-17.08	297.72	1.32	-15.76
CC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)O1	REAL250004905271	0	34	0.0	-17.39	277.11	2.31	-15.08
CC1CCCN(C(=O)CCCC2CC2)S1(=O)=O	REAL250004905272	0	38	0.0	-9.76	298.41	5.33	-4.43
CC1CCCN(C(=O)CCC2=NC=CC=N2)S1(=O)=O	REAL250004905273	0	36	0.0	-14.92	295.18	3.21	-11.71
CC1CCCN(C(=O)C2=CC3=CN=CC=C3O2)S1(=O)=O	REAL250004905274	0	34	0.0	-17.25	284.53	4.03	-13.22
CC1CCCN(C(=O)CCC2=CN=CS2)S1(=O)=O	REAL250004905275	0	34	0.0	-11.74	289.93	3.23	-8.51
CC(C)N1C=C(C(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905276	0	37	0.0	-16.78	299.49	3.32	-13.46
CC1CCCN(C(=O)CC(C)(C)C2CC2)S1(=O)=O	REAL250004905277	0	41	0.0	-8.87	300.66	5.35	-3.52
CC1CCCN(C(=O)CN2CCCCC2=O)S1(=O)=O	REAL250004905278	0	39	0.0	-15.22	304.29	3.44	-11.78
CCC1=NC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905279	0	37	0.0	-17.46	298.74	2.07	-15.39
CC1CCCN(C(=O)C2=C(C3CC3)N=CO2)S1(=O)=O	REAL250004905280	0	35	0.0	-19.91	286.82	2.17	-17.74
CC1CCCN(C(=O)C2(F)CCCCC2)S1(=O)=O	REAL250004905281	0	38	0.0	-15.19	286.48	5.24	-9.95
CC1CCCN(C(=O)C2=CC=CC(C#N)=N2)S1(=O)=O	REAL250004905282	0	32	0.0	-18.84	276.65	4.36	-14.48
CC1CCCN(C(=O)CC2CCCC(=O)N2)S1(=O)=O	REAL250004905283	0	39	0.0	-16.25	301.56	1.84	-14.41
CC1CCCN(C(=O)C2CCCSC2)S1(=O)=O	REAL250004905284	0	36	0.0	-17.50	287.15	5.16	-12.34
CC1CCCN(C(=O)C2=NN3CCOC3=C2)S1(=O)=O	REAL250004905285	0	34	0.0	-20.67	278.55	1.35	-19.32
C#CC1=CC=CC=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905286	0	37	0.0	-14.39	308.98	6.27	-8.12
CC(C)C1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N=C1	REAL250004905287	0	40	0.0	-17.11	316.07	5.97	-11.14
CC1CCCN(C(=O)C2=CN(C)N=N2)S1(=O)=O	REAL250004905288	0	31	0.0	-18.48	259.29	1.90	-16.58
C[C@H](CC1=CC=CC=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905289	0	41	0.0	-10.68	314.37	6.59	-4.09
CC1CCCN(C(=O)C2=CN(CCF)N=C2)S1(=O)=O	REAL250004905290	0	35	0.0	-19.57	291.56	3.78	-15.79
CC1CCCN(C(=O)C2=CN=CN2C)S1(=O)=O	REAL250004905291	0	32	0.0	-15.53	258.14	2.84	-12.69
CC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905292	0	37	0.0	-13.81	300.26	4.02	-9.79
CC1CCCN(C(=O)C2(F)CCOC2)S1(=O)=O	REAL250004905293	0	33	0.0	-17.63	261.78	2.16	-15.47
CC1CCCN(C(=O)C2(CCF)CC2)S1(=O)=O	REAL250004905294	0	35	0.0	-9.67	278.04	4.45	-5.22
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CN1C	REAL250004905295	0	39	0.0	-20.29	308.36	5.90	-14.39
CC1CCCN(C(=O)CN2C=C(Cl)C=N2)S1(=O)=O	REAL250004905296	0	32	0.0	-13.45	281.06	3.06	-10.39
CC1CCCN(C(=O)CC2(C)CCCC2)S1(=O)=O	REAL250004905297	0	41	0.0	-9.04	301.50	5.31	-3.73
CC1CCCN(C(=O)COCC2=CC=NC=C2)S1(=O)=O	REAL250004905298	0	38	0.0	-15.15	313.16	3.86	-11.29
CC1CCCN(C(=O)CCCCCC#N)S1(=O)=O	REAL250004905299	0	38	0.0	-15.60	309.15	5.07	-10.53
CC1CCCN(C(=O)CC2(C(F)(F)F)CC2)S1(=O)=O	REAL250004905300	0	35	0.0	-11.87	289.12	4.52	-7.35
CCOC1CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905301	0	39	0.0	-11.48	302.23	3.55	-7.93
CC1CCCN(C(=O)COCC2=CC=CN=C2)S1(=O)=O	REAL250004905302	0	38	0.0	-15.23	313.12	3.82	-11.41
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CN(C)N=C2)S1(=O)=O	REAL250004905303	0	39	0.0	-21.68	317.70	5.14	-16.54
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)S1(=O)=O	REAL250004905304	0	38	0.0	-12.67	306.82	4.68	-7.99
CC1CCCN(C(=O)CC2CCC(=O)NC2)S1(=O)=O	REAL250004905305	0	39	0.0	-14.12	300.64	1.47	-12.65
CC1CCCN(C(=O)COCC2CCCC2)S1(=O)=O	REAL250004905306	0	42	0.0	-12.14	323.74	5.31	-6.83
CC1CCCN(C(=O)CC2CC3CCC2O3)S1(=O)=O	REAL250004905307	0	40	0.0	-10.68	301.89	3.42	-7.26
CC1CCCN(C(=O)C2=CCC(C)(C)CC2)S1(=O)=O	REAL250004905308	0	42	0.0	-18.68	313.67	6.20	-12.48
CC1CC=C(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905309	0	39	0.0	-18.41	294.81	5.76	-12.65
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905310	0	33	0.0	-17.68	272.36	3.27	-14.41
CC1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)S1(=O)=O	REAL250004905311	0	37	0.0	-12.03	276.29	2.69	-9.34
CC(CC1=CN(C)N=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905312	0	41	0.0	-14.51	320.09	4.18	-10.33
CC(C)CCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905313	0	43	0.0	-9.57	327.36	5.84	-3.73
CC1CCCN(C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)S1(=O)=O	REAL250004905314	0	38	0.0	-31.22	287.68	5.69	-25.53
CC(C(=O)N1CCCC(C)S1(=O)=O)C1CCC1	REAL250004905315	0	38	0.0	-9.35	284.90	4.72	-4.63
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NC=C1C#N	REAL250004905316	0	35	0.0	-17.47	295.91	4.99	-12.48
CCC(CC(F)F)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905317	0	37	0.0	-11.19	282.64	4.13	-7.06
CCC(C)(C)OCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905318	0	41	0.0	-12.38	309.49	4.36	-8.02
CC1CCCN(C(=O)C2CC(C(C)(C)C)C2)S1(=O)=O	REAL250004905319	0	44	0.0	-9.49	321.58	5.80	-3.69
CC1=CN(C)N=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905320	0	35	0.0	-21.30	282.32	3.97	-17.33
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004905321	0	41	0.0	-13.91	324.14	4.30	-9.61
CC1CCCN(C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004905322	0	39	0.0	-11.25	311.65	6.48	-4.77
CC1CCCN(C(=O)C2=CN=CC(Cl)=C2)S1(=O)=O	REAL250004905323	0	31	0.0	-10.90	274.13	3.04	-7.86
CC1CCCN(C(=O)C2=NN3CCCCC3=C2)S1(=O)=O	REAL250004905324	0	39	0.0	-19.99	305.58	5.04	-14.95
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)N(C)N=C1	REAL250004905325	0	35	0.0	-14.39	286.35	2.77	-11.62
COCC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905326	0	41	0.0	-10.06	308.59	3.31	-6.75
CC1CCCN(C(=O)C2CCC(F)CC2)S1(=O)=O	REAL250004905327	0	38	0.0	-23.63	291.35	5.44	-18.19
CCC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905328	0	37	0.0	-18.02	295.53	5.41	-12.61
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N=C1C	REAL250004905329	0	37	0.0	-18.26	294.33	5.22	-13.04
CC1CCCN(C(=O)CC2CC(F)(F)C2)S1(=O)=O	REAL250004905330	0	35	0.0	-10.95	284.86	4.45	-6.50
CC(OC1=CC=CC=N1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905331	0	38	0.0	-22.87	308.54	3.60	-19.27
COC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=NN1C	REAL250004905332	0	36	0.0	-19.36	300.01	1.74	-17.62
CC1CCCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])S1(=O)=O	REAL250004905333	0	31	0.0	-13.09	263.45	3.26	-9.83
CC1CCCN(C(=O)C2CC3C=CC2C3)S1(=O)=O	REAL250004905334	0	37	0.0	-9.53	277.35	4.97	-4.56
COC(CC(C)C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905335	0	41	0.0	-11.58	306.74	4.57	-7.01
CC1CCCN(C(=O)C2SCCCS2)S1(=O)=O	REAL250004905336	0	34	0.0	-20.68	284.90	4.99	-15.69
CC1CCCN(C(=O)C2CCC3CC3C2)S1(=O)=O	REAL250004905337	0	39	0.0	-9.49	285.96	5.35	-4.14
CC1=C(F)C=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905338	0	35	0.0	-11.35	285.67	4.91	-6.44
CC1CCCN(C(=O)C2=CC=C3NC=NC3=C2)S1(=O)=O	REAL250004905339	0	35	0.0	-25.63	287.59	4.66	-20.97
CC1CCCN(C(=O)C2CCC(=O)N(C)C2)S1(=O)=O	REAL250004905340	0	39	0.0	-22.38	303.33	3.45	-18.93
CC(CC(=O)N1CCCC(C)S1(=O)=O)N1C=CC=N1	REAL250004905341	0	38	0.0	-12.57	300.76	3.65	-8.92
CC1CCCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905342	0	41	0.0	-9.74	297.67	5.20	-4.54
C=CCCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905343	0	38	0.0	-17.30	315.34	4.11	-13.19
CC1CCCN(C(=O)C2CCCC(F)C2)S1(=O)=O	REAL250004905344	0	38	0.0	-21.70	292.90	5.52	-16.18
COCC1=NOC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905345	0	35	0.0	-20.90	292.05	2.29	-18.61
CC1=C(C)CC(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905346	0	42	0.0	-18.80	313.37	6.40	-12.40
CC1CCCN(C(=O)C2CC3(CCC3)C2)S1(=O)=O	REAL250004905347	0	39	0.0	-9.59	295.87	5.44	-4.15
COC1=CC=NC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905348	0	35	0.0	-20.04	285.41	3.42	-16.62
CCN1C=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905349	0	35	0.0	-20.64	285.10	4.26	-16.38
CC1CCCN(C(=O)C=CC2CCCC2)S1(=O)=O	REAL250004905350	0	39	0.0	-19.32	304.34	6.28	-13.04
CC1CCCN(C(=O)C2CCC(=O)C2)S1(=O)=O	REAL250004905351	0	34	0.0	-12.94	266.83	3.27	-9.67
CC1CCCN(C(=O)C2=CN3CCCCC3=C2)S1(=O)=O	REAL250004905352	0	40	0.0	-20.26	311.18	6.38	-13.88
COCC1(CC(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905353	0	39	0.0	-11.39	307.10	3.34	-8.05
CC1CCCN(C(=O)CC2(C)CC2(F)Cl)S1(=O)=O	REAL250004905354	0	35	0.0	-9.76	294.29	4.74	-5.02
CC(C)CN1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905355	0	41	0.0	-13.45	324.15	4.45	-9.00
CC1=NC=CC(CCC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905356	0	39	0.0	-13.52	316.23	4.01	-9.51
CC1CCCN(C(=O)C2=NN3CCOCC3=C2)S1(=O)=O	REAL250004905357	0	37	0.0	-20.27	296.51	2.64	-17.63
CC1CCCN(C(=O)CC2=NN(C)C=C2)S1(=O)=O	REAL250004905358	0	35	0.0	-16.46	285.81	2.96	-13.50
C=CCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905359	0	35	0.0	-17.42	293.51	3.36	-14.06
CC1CCCN(C(=O)C2=CN(C3CCC3)N=N2)S1(=O)=O	REAL250004905360	0	38	0.0	-16.75	304.78	3.89	-12.86
CC1CCCN(C(=O)[C@@H]2C[C@H]2CC(C)(C)C)S1(=O)=O	REAL250004905361	0	44	0.0	-10.21	333.64	6.11	-4.10
CC1=NN(C(C)C)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905362	0	41	0.0	-13.56	327.00	4.02	-9.54
CC1CCCN(C(=O)C2=CC=CC(C3CC3)=C2)S1(=O)=O	REAL250004905363	0	39	0.0	-18.64	310.57	7.11	-11.53
COC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905364	0	33	0.0	-17.07	275.69	3.70	-13.37
CC1CCCN(C(=O)C2=CN=C(N(C)C)C=N2)S1(=O)=O	REAL250004905365	0	38	0.0	-20.64	305.19	3.67	-16.97
CC1CCCN(C(=O)CCCCC#N)S1(=O)=O	REAL250004905366	0	35	0.0	-14.44	287.65	4.29	-10.15
CC(=CC1=CC=NC=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905367	0	38	0.0	-12.98	305.20	4.33	-8.65
CC(=CC1=CC=CC=N1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905368	0	38	0.0	-13.38	307.43	5.34	-8.04
CC(=CC1=CC=CN=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905369	0	38	0.0	-22.95	302.14	5.05	-17.90
CC(=CC1=CC=CO1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905370	0	36	0.0	-12.75	293.06	4.48	-8.27
C[C@H]1CC[C@H](C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905371	0	41	0.0	-18.94	307.45	6.04	-12.90
CC(C)C1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CN1	REAL250004905372	0	39	0.0	-14.17	310.47	4.10	-10.07
CC1CCCN(C(=O)C=CC2CCCCCC2)S1(=O)=O	REAL250004905373	0	45	0.0	-18.86	333.88	7.31	-11.55
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2CCC2)S1(=O)=O	REAL250004905374	0	39	0.0	-10.39	303.94	5.69	-4.70
CC1CCCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)S1(=O)=O	REAL250004905375	0	40	0.0	-21.25	297.69	6.11	-15.14
CC(CC(=O)N1CCCC(C)S1(=O)=O)N1C=CN=C1	REAL250004905376	0	38	0.0	-13.05	301.37	5.14	-7.91
CCN1C=CC(CC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905377	0	38	0.0	-16.12	307.34	3.81	-12.31
CC1CCCN(C(=O)[C@]23C[C@H]2COC3)S1(=O)=O	REAL250004905378	0	34	0.0	-22.17	269.27	2.84	-19.33
CC1CCCN(C(=O)C2CC2C2CCCC2)S1(=O)=O	REAL250004905379	0	42	0.0	-19.91	321.86	7.01	-12.90
CSCC1(CC(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905380	0	39	0.0	-10.88	317.50	5.38	-5.50
CC1CCCN(C(=O)CC2(C#N)CCCCC2)S1(=O)=O	REAL250004905381	0	42	0.0	-15.90	316.47	5.17	-10.73
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C(C)(C)C	REAL250004905382	0	41	0.0	-17.42	308.78	5.83	-11.59
CC1CCCN(C(=O)C=CC2=CN(C)N=N2)S1(=O)=O	REAL250004905383	0	35	0.0	-22.96	295.65	3.05	-19.91
CC1CCCN(C(=O)CN2C=C(C3CC3)C=N2)S1(=O)=O	REAL250004905384	0	39	0.0	-14.34	315.32	4.69	-9.65
CC1CCCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004905385	0	36	0.0	-9.86	293.29	4.96	-4.90
CC1CCCN(C(=O)C2CC3CC3C2)S1(=O)=O	REAL250004905386	0	36	0.0	-19.37	279.30	5.59	-13.78
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=CO1	REAL250004905387	0	36	0.0	-12.88	293.44	4.29	-8.59
CC1CCCN(C(=O)C2=CC=NN2C(F)F)S1(=O)=O	REAL250004905388	0	32	0.0	-15.39	272.67	2.19	-13.20
CC1=NN(C(C)CC(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004905389	0	41	0.0	-15.01	322.71	4.23	-10.78
CC1CCCN(C(=O)C2CCCC3CC32)S1(=O)=O	REAL250004905390	0	39	0.0	-19.65	292.50	5.93	-13.72
CC1CCCN(C(=O)CCCC2=CC=CN=C2)S1(=O)=O	REAL250004905391	0	40	0.0	-12.85	321.54	5.02	-7.83
CC1CCCN(C(=O)C2=CC=C(CF)C=C2)S1(=O)=O	REAL250004905392	0	35	0.0	-12.67	290.08	5.08	-7.59
COC(C(=O)N1CCCC(C)S1(=O)=O)C1CCOC1	REAL250004905393	0	40	0.0	-23.69	308.87	2.65	-21.04
CC1CCCN(C(=O)CCC2CC2(F)F)S1(=O)=O	REAL250004905394	0	35	0.0	-11.34	288.93	4.69	-6.65
COCCCOCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905395	0	42	0.0	-12.17	334.49	2.13	-10.04
COCC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905396	0	38	0.0	-17.91	311.33	2.87	-15.04
CC1=C(CC(=O)N2CCCC(C)S2(=O)=O)OC=C1	REAL250004905397	0	35	0.0	-13.08	285.08	3.97	-9.11
CC1CCCN(C(=O)C2=CN=C3CCCN23)S1(=O)=O	REAL250004905398	0	36	0.0	-16.16	288.78	4.34	-11.82
CC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C(N)=N1	REAL250004905399	0	35	0.0	-13.90	287.01	1.00	-12.90
CC1CCCN(C(=O)C2=C3CCCCN3C=C2)S1(=O)=O	REAL250004905400	0	40	0.0	-15.06	311.57	5.64	-9.42
CC1CCCN(C(=O)C2=CC=C(C3CC3)C=C2)S1(=O)=O	REAL250004905401	0	39	0.0	-11.61	311.28	6.37	-5.24
COC(C(=O)N1CCCC(C)S1(=O)=O)C1CCCC1	REAL250004905402	0	42	0.0	-9.51	312.07	4.98	-4.53
CC(CC1=CC=CO1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905403	0	38	0.0	-19.01	301.49	5.20	-13.81
CC1CCCN(C(=O)C2CCC2(C)C)S1(=O)=O	REAL250004905404	0	38	0.0	-9.08	281.95	4.64	-4.44
CC1CCCN(C(=O)C2CC3(C2)CCCCC3)S1(=O)=O	REAL250004905405	0	45	0.0	-9.16	327.96	6.40	-2.76
CC[C@@H]1CCO[C@@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905406	0	39	0.0	-11.63	286.90	4.22	-7.41
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1CCCO1	REAL250004905407	0	42	0.0	-11.41	313.78	3.85	-7.56
CC1CCCN(C(=O)C2=CN(C3CC3)N=N2)S1(=O)=O	REAL250004905408	0	35	0.0	-17.07	288.97	3.47	-13.60
CC1CCCN(C(=O)COCC(F)F)S1(=O)=O	REAL250004905409	0	32	0.0	-16.78	271.39	2.88	-13.90
CC1CCCN(C(=O)[C@@H]2C[C@H]2OC(C)(C)C)S1(=O)=O	REAL250004905410	0	42	0.0	-11.45	325.39	3.97	-7.48
CC1CCCN(C(=O)C2=NC=CC=C2F)S1(=O)=O	REAL250004905411	0	31	0.0	-22.90	260.18	4.14	-18.76
CC1=COC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905412	0	32	0.0	-20.88	264.96	3.87	-17.01
COCC(OC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905413	0	36	0.0	-12.86	281.58	1.71	-11.15
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=CO1	REAL250004905414	0	38	0.0	-11.64	302.63	4.68	-6.96
CC1CCCN(C(=O)C2C3CCCCCCC32)S1(=O)=O	REAL250004905415	0	45	0.0	-19.13	331.00	7.38	-11.75
CC1CCCN(C(=O)C2=CC3=NN=NN3C=C2)S1(=O)=O	REAL250004905416	0	33	0.0	-19.46	279.95	2.45	-17.01
CC1CCCN(C(=O)C2CCC(C3CC3)CC2)S1(=O)=O	REAL250004905417	0	45	0.0	-20.37	327.84	7.11	-13.26
CCCC(OCC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905418	0	41	0.0	-12.20	310.30	4.64	-7.56
COC1CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905419	0	36	0.0	-11.55	280.38	2.59	-8.96
CCOC(C(=O)N1CCCC(C)S1(=O)=O)C1CC1	REAL250004905420	0	39	0.0	-21.87	302.60	4.99	-16.88
CC1CCCN(C(=O)C=CC2=CC=CS2)S1(=O)=O	REAL250004905421	0	33	0.0	-18.95	285.15	5.60	-13.35
CC(C)C1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905422	0	41	0.0	-19.30	322.81	6.98	-12.32
CC1CCCN(C(=O)C2=CN(C3CC3)N=C2)S1(=O)=O	REAL250004905423	0	36	0.0	-13.55	294.97	3.61	-9.94
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=NC=C1	REAL250004905424	0	40	0.0	-11.47	313.96	4.69	-6.78
CC1CCCN(C(=O)CC2=CSC=N2)S1(=O)=O	REAL250004905425	0	31	0.0	-13.24	267.26	2.38	-10.86
CC1CCCN(C(=O)[C@@H]2COC(=O)N2)S1(=O)=O	REAL250004905426	0	31	0.0	-30.88	257.15	-0.44	-31.32
CC1CCCN(C(=O)C2CCCC3(CC3)C2)S1(=O)=O	REAL250004905427	0	42	0.0	-18.77	318.18	6.73	-12.04
CCCN1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905428	0	38	0.0	-11.75	301.23	3.76	-7.99
CC1=CN=CN1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905429	0	35	0.0	-15.24	285.72	4.71	-10.53
COC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905430	0	39	0.0	-13.04	308.50	4.25	-8.79
CC1CCCN(C(=O)C2=C(Cl)C=NN2C)S1(=O)=O	REAL250004905431	0	32	0.0	-12.42	281.73	2.64	-9.78
CC1=CC(CC(=O)N2CCCC(C)S2(=O)=O)=CC(C)=C1	REAL250004905432	0	41	0.0	-12.09	326.63	6.51	-5.58
CCCCC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905433	0	46	0.0	-8.99	331.21	6.28	-2.71
COC(C(=O)N1CCCC(C)S1(=O)=O)C1CCC1	REAL250004905434	0	39	0.0	-9.79	295.05	4.39	-5.40
CC1CCCN(C(=O)[C@H]2[C@@H]3COC[C@@H]32)S1(=O)=O	REAL250004905435	0	34	0.0	-12.17	269.72	2.28	-9.89
CC1CCCN(C(=O)[C@H]2C[C@H]3C[C@H]3C2)S1(=O)=O	REAL250004905436	0	36	0.0	-10.06	273.45	4.87	-5.19
CC1CCCN(C(=O)C2CCC3(CC3)CC2)S1(=O)=O	REAL250004905437	0	42	0.0	-19.21	318.29	6.71	-12.50
CC1CCCN(C(=O)C2=NN(C)C=C2Cl)S1(=O)=O	REAL250004905438	0	32	0.0	-22.40	279.07	3.85	-18.55
CC1CCCN(C(=O)C2=C(Cl)SC=C2)S1(=O)=O	REAL250004905439	0	29	0.0	-11.01	268.78	3.85	-7.16
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=CS1	REAL250004905440	0	36	0.0	-10.90	302.49	5.25	-5.65
CC1CCCN(C(=O)C2CC3(CC3)C2)S1(=O)=O	REAL250004905441	0	36	0.0	-9.80	279.17	4.98	-4.82
CC1CCCN(C(=O)CCC2=CN(C)N=N2)S1(=O)=O	REAL250004905442	0	37	0.0	-17.48	302.00	2.48	-15.00
CC1=CC=NN1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905443	0	35	0.0	-14.49	285.75	3.04	-11.45
CC1CCCN(C(=O)CC2=CC(C3CC3)=NO2)S1(=O)=O	REAL250004905444	0	38	0.0	-14.83	310.90	4.87	-9.96
CC1CCCN(C(=O)C2=CSC=C2Cl)S1(=O)=O	REAL250004905445	0	29	0.0	-10.97	269.12	3.77	-7.20
CCC(CC(=O)N1CCCC(C)S1(=O)=O)C(C)(C)C	REAL250004905446	0	46	0.0	-9.00	320.24	5.45	-3.55
CCC1=CC=C(F)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905447	0	38	0.0	-13.16	308.02	5.68	-7.48
CC1CCCN(C(=O)C2=CC=C(C(F)F)O2)S1(=O)=O	REAL250004905448	0	32	0.0	-17.58	277.44	4.41	-13.17
CC1CCCN(C(=O)C2=C(C(F)F)N=CO2)S1(=O)=O	REAL250004905449	0	31	0.0	-23.06	266.77	0.78	-22.28
CC1CCCN(C(=O)C2=CC=NC3=CC=NN32)S1(=O)=O	REAL250004905450	0	34	0.0	-17.03	285.87	3.07	-13.96
CC1CCCN(C(=O)C2=CN3CCOCC3=N2)S1(=O)=O	REAL250004905451	0	37	0.0	-20.18	296.28	3.69	-16.49
CC1=NOC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905452	0	31	0.0	-12.35	259.98	2.51	-9.84
CCC1=NOC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905453	0	34	0.0	-11.85	281.68	3.23	-8.62
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CO2)S1(=O)=O	REAL250004905454	0	36	0.0	-12.45	296.41	4.73	-7.72
CC1CCCN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)S1(=O)=O	REAL250004905455	0	37	0.0	-21.95	293.67	0.44	-21.51
CCC(NC(C)=O)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905456	0	38	0.0	-17.56	294.83	1.84	-15.72
CC1CCCN(C(=O)[C@H]2CCC(=O)O2)S1(=O)=O	REAL250004905457	0	32	0.0	-15.33	257.94	3.56	-11.77
CC1CCCN(C(=O)C2COC(=O)N2C)S1(=O)=O	REAL250004905458	0	34	0.0	-16.25	272.58	1.53	-14.72
CC1CCCN(C(=O)C2=NC=C3C=CC=CN32)S1(=O)=O	REAL250004905459	0	35	0.0	-20.86	285.80	6.32	-14.54
CC1=CC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004905460	0	35	0.0	-18.38	298.28	5.74	-12.64
CC1OC(C)C(C(=O)N2CCCC(C)S2(=O)=O)C1C	REAL250004905461	0	42	0.0	-10.72	313.85	3.74	-6.98
CSC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CO1	REAL250004905462	0	33	0.0	-20.82	286.41	4.35	-16.47
CC1CCCN(C(=O)C2=COC(C(F)F)=C2)S1(=O)=O	REAL250004905463	0	32	0.0	-22.73	277.00	4.25	-18.48
CC1CCCN(C(=O)C2CC(C3CC3)C2)S1(=O)=O	REAL250004905464	0	39	0.0	-9.84	300.19	5.71	-4.13
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CSC=C2)S1(=O)=O	REAL250004905465	0	36	0.0	-19.46	303.98	6.28	-13.18
CC1C(C(=O)N2CCCC(C)S2(=O)=O)C1C1CC1	REAL250004905466	0	39	0.0	-19.95	307.44	6.52	-13.43
CC1CCCN(C(=O)C2CCCC23CC3)S1(=O)=O	REAL250004905467	0	39	0.0	-10.10	291.51	5.41	-4.69
COC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905468	0	38	0.0	-13.80	303.60	2.35	-11.45
CC1CCCN(C(=O)C2=CC=CN=N2)S1(=O)=O	REAL250004905469	0	30	0.0	-18.10	250.71	2.67	-15.43
CC1CC(C(=O)N2CCCC(C)S2(=O)=O)C(C)O1	REAL250004905470	0	39	0.0	-11.25	295.43	3.12	-8.13
CC1CCCN(C(=O)C2CC3CC2C2CC23)S1(=O)=O	REAL250004905471	0	40	0.0	-21.06	284.95	5.82	-15.24
CCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=N1	REAL250004905472	0	38	0.0	-22.08	307.16	4.24	-17.84
CC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C(C)(C)C	REAL250004905473	0	46	0.0	-9.16	312.42	5.42	-3.74
CC1=NN(CC(C)C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004905474	0	41	0.0	-13.16	321.56	4.41	-8.75
CC1=CN=C(F)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905475	0	34	0.0	-22.51	284.96	3.89	-18.62
CC1=CC(F)=NC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905476	0	34	0.0	-13.69	281.81	2.96	-10.73
CC1CCCN(C(=O)C2=COC(C#N)=C2)S1(=O)=O	REAL250004905477	0	30	0.0	-21.54	262.84	3.66	-17.88
CC1CCCN(C(=O)C2=CN(C(F)F)N=C2)S1(=O)=O	REAL250004905478	0	32	0.0	-21.04	276.02	2.91	-18.13
CCOCCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905479	0	44	0.0	-11.18	343.82	4.59	-6.59
CC1CCCN(C(=O)C2=NC=C3CCCCN32)S1(=O)=O	REAL250004905480	0	39	0.0	-17.35	302.41	5.89	-11.46
CC1=CON=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905481	0	31	0.0	-17.93	255.64	3.49	-14.44
CC1CCCN(C(=O)C2=CN3C=CN=C3N=C2)S1(=O)=O	REAL250004905482	0	34	0.0	-18.06	284.93	5.32	-12.74
CC1CC1C1CC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905483	0	39	0.0	-10.54	306.70	5.79	-4.75
CCN1N=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905484	0	38	0.0	-19.66	304.77	4.13	-15.53
CC1CCCN(C(=O)C2=CN(CC3CC3)N=C2)S1(=O)=O	REAL250004905485	0	39	0.0	-19.30	317.42	5.23	-14.07
CC1CCCN(C(=O)C2=CN=C3C=CNC3=C2)S1(=O)=O	REAL250004905486	0	35	0.0	-21.01	289.83	3.22	-17.79
CCC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)N=C1	REAL250004905487	0	40	0.0	-14.81	320.18	5.00	-9.81
CC1CCCN(C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)S1(=O)=O	REAL250004905488	0	40	0.0	-24.37	296.96	4.88	-19.49
CC1CCCN(C(=O)C2=NN(C)N=N2)S1(=O)=O	REAL250004905489	0	30	0.0	-19.33	253.71	1.27	-18.06
CC1CCCN(C(=O)C2=CN=C(C3CC3)O2)S1(=O)=O	REAL250004905490	0	35	0.0	-20.11	290.47	2.28	-17.83
CC1=NC=C(CC(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905491	0	34	0.0	-14.73	281.19	0.79	-13.94
CC1CCCN(C(=O)CC2CCN(C)C2=O)S1(=O)=O	REAL250004905492	0	39	0.0	-19.11	303.87	4.17	-14.94
CC1=COC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905493	0	32	0.0	-18.36	264.61	4.09	-14.27
CC1CCCN(C(=O)C=CC2=CC=CC=C2F)S1(=O)=O	REAL250004905494	0	36	0.0	-24.11	300.45	6.54	-17.57
CC1CCCN(C(=O)C=CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004905495	0	36	0.0	-20.83	301.34	6.57	-14.26
CC1CCCN(C(=O)C2=CC=CN3N=CC=C23)S1(=O)=O	REAL250004905496	0	35	0.0	-15.78	291.22	4.04	-11.74
CC1CCCN(C(=O)CC2CCNC2=O)S1(=O)=O	REAL250004905497	0	36	0.0	-17.17	282.75	1.81	-15.36
CC1CCCN(C(=O)C2CNC(=O)N2C)S1(=O)=O	REAL250004905498	0	35	0.0	-31.21	282.00	0.68	-30.53
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)NC=N1	REAL250004905499	0	32	0.0	-21.42	261.12	3.61	-17.81
CC1CCCN(C(=O)C2=CC(=O)N(C)C=N2)S1(=O)=O	REAL250004905500	0	34	0.0	-27.48	280.90	4.41	-23.07
CCCC(CC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905501	0	40	0.0	-9.73	295.01	4.73	-5.00
CC1CCCN(C(=O)C2C3(CC3)C23CC3)S1(=O)=O	REAL250004905502	0	37	0.0	-19.38	300.92	6.72	-12.66
CC1CCCN(C(=O)CC(C)(C)CC(F)F)S1(=O)=O	REAL250004905503	0	40	0.0	-9.97	301.56	4.82	-5.15
CC1CCCN(C(=O)C2CCC=CCC2)S1(=O)=O	REAL250004905504	0	39	0.0	-9.64	289.42	5.18	-4.46
CCN1C=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905505	0	39	0.0	-14.81	309.82	5.32	-9.49
CC1CCCN(C(=O)C[C@@H]2C[C@H]2C2CC2)S1(=O)=O	REAL250004905506	0	39	0.0	-9.99	308.32	6.03	-3.96
C=CC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905507	0	38	0.0	-9.09	285.65	4.50	-4.59
CC1CCCN(C(=O)C23CC(C(C)(C)C)(C2)C3)S1(=O)=O	REAL250004905508	0	45	0.0	-19.04	341.63	7.18	-11.86
CC1COC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905509	0	36	0.0	-12.23	276.05	3.46	-8.77
CC(C)CN1C=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905510	0	41	0.0	-19.93	326.39	5.81	-14.12
CC1CCCN(C(=O)CC2CC(C)(C)CO2)S1(=O)=O	REAL250004905511	0	42	0.0	-11.49	320.51	4.30	-7.19
CC1CCCN(C(=O)C2CCCC(=O)N2C)S1(=O)=O	REAL250004905512	0	39	0.0	-27.26	298.72	3.41	-23.85
C=C1CCC(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905513	0	39	0.0	-19.35	299.60	5.87	-13.48
CC1CCCN(C(=O)C2CCC=CCCC2)S1(=O)=O	REAL250004905514	0	42	0.0	-8.98	296.65	5.60	-3.38
CC1CCCN(C(=O)C2=C3CCCC3=NN2C)S1(=O)=O	REAL250004905515	0	39	0.0	-16.09	310.58	4.01	-12.08
CC1CCCN(C(=O)C2=CC=NN2C2CC2)S1(=O)=O	REAL250004905516	0	36	0.0	-14.66	294.82	3.78	-10.88
CC1=CN=C(F)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905517	0	34	0.0	-14.07	281.76	3.06	-11.01
CC(C(=O)N1CCCC(C)S1(=O)=O)C1CCCO1	REAL250004905518	0	39	0.0	-12.67	289.75	4.16	-8.51
CC1CCCN(C(=O)COCC2=CC=CC=N2)S1(=O)=O	REAL250004905519	0	38	0.0	-14.15	311.05	3.91	-10.24
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905520	0	35	0.0	-15.61	285.95	3.88	-11.73
CC1CCCN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)S1(=O)=O	REAL250004905521	0	39	0.0	-31.37	304.78	1.50	-29.87
CC1CCCN(C(=O)[C@@H]2CC=CC[C@H]2C)S1(=O)=O	REAL250004905522	0	39	0.0	-9.78	291.84	5.16	-4.62
C#CCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905523	0	31	0.0	-13.08	274.10	4.11	-8.97
CC(=O)C1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905524	0	36	0.0	-21.00	297.55	3.66	-17.34
CC1CCCN(C(=O)C2=NC=CC=N2)S1(=O)=O	REAL250004905525	0	30	0.0	-23.09	253.00	2.94	-20.15
CC1CCCN(C(=O)C2C3CCC(=O)C32)S1(=O)=O	REAL250004905526	0	35	0.0	-14.26	271.97	3.60	-10.66
COC1=NN(C)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905527	0	36	0.0	-26.46	298.10	0.80	-25.66
CCOC1C(C)C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905528	0	39	0.0	-23.11	312.09	4.40	-18.71
CC1CCCN(C(=O)C2=CN(C)C(=O)N2C)S1(=O)=O	REAL250004905529	0	36	0.0	-23.01	297.58	3.86	-19.15
CC1CCCN(C(=O)CC2=CON=C2)S1(=O)=O	REAL250004905530	0	31	0.0	-13.12	258.79	2.59	-10.53
CC1CCCN(C(=O)CCN2C=NN=N2)S1(=O)=O	REAL250004905531	0	33	0.0	-17.06	274.74	2.36	-14.70
CC1CCCN(C(=O)C=CC2=CN(C)C=N2)S1(=O)=O	REAL250004905532	0	36	0.0	-22.32	299.44	5.95	-16.37
CC1CCCN(C(=O)CC2CC=CCC2)S1(=O)=O	REAL250004905533	0	39	0.0	-9.88	295.76	5.38	-4.50
CC1CCCN(C(=O)CC2CCCC2(F)F)S1(=O)=O	REAL250004905534	0	38	0.0	-13.72	296.47	4.90	-8.82
CC1CCCN(C(=O)C2CC[C@@H]3C[C@@H]3CC2)S1(=O)=O	REAL250004905535	0	42	0.0	-9.76	305.61	5.95	-3.81
CC1=CC=C(C#N)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905536	0	36	0.0	-14.08	301.46	5.18	-8.90
CC1=CC(CC(=O)N2CCCC(C)S2(=O)=O)=NO1	REAL250004905537	0	34	0.0	-16.51	279.96	3.39	-13.12
CC1=NOC(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905538	0	34	0.0	-13.48	280.68	3.37	-10.11
C=CC(CC)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905539	0	38	0.0	-9.37	295.34	4.80	-4.57
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=NN2C)S1(=O)=O	REAL250004905540	0	39	0.0	-22.69	316.82	4.99	-17.70
CC1CCCN(C(=O)C2=CC3=CC=CN3C=N2)S1(=O)=O	REAL250004905541	0	35	0.0	-21.66	287.61	7.35	-14.31
C=CC1(CC(=O)N2CCCC(C)S2(=O)=O)CCCCC1	REAL250004905542	0	45	0.0	-9.06	320.18	5.97	-3.09
CC(C)N1C=CC(CC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905543	0	41	0.0	-16.99	326.05	4.33	-12.66
CC1CCCN(C(=O)C2=CN(C3CCC3)N=C2)S1(=O)=O	REAL250004905544	0	39	0.0	-14.13	310.55	3.98	-10.15
CC1CCCN(C(=O)C2=CC3=NC=CC=C3O2)S1(=O)=O	REAL250004905545	0	34	0.0	-20.12	284.56	3.95	-16.17
CC1CCCN(C(=O)C2=CC=NN2C2CCC2)S1(=O)=O	REAL250004905546	0	39	0.0	-14.22	309.86	4.32	-9.90
CC1CCCN(C(=O)C2=CC=CC3=C2OCC3)S1(=O)=O	REAL250004905547	0	37	0.0	-23.73	298.37	4.94	-18.79
CC1=CC(CCC(=O)N2CCCC(C)S2(=O)=O)=NO1	REAL250004905548	0	37	0.0	-13.67	302.12	4.12	-9.55
CC(C)N1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905549	1	43	0.0	-21.46	320.88	3.57	-17.89
CC1CCCN(C(=O)C=CC2=CN=CC(F)=C2)S1(=O)=O	REAL250004905550	0	35	0.0	-20.92	296.23	4.80	-16.12
CC[C@@H]1OCC[C@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905551	0	39	0.0	-19.80	300.15	3.74	-16.06
CC1=CC=CC=C1C(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905552	0	41	0.0	-11.20	311.31	6.14	-5.06
COC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NC=N1	REAL250004905553	0	34	0.0	-18.02	283.48	2.31	-15.71
COC1=NC=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905554	0	34	0.0	-16.75	282.82	1.03	-15.72
CC1CCCN(C(=O)[C@@H]2CSCC(=O)N2)S1(=O)=O	REAL250004905555	0	34	0.0	-24.41	281.26	1.46	-22.95
CC1CCCN(C(=O)CC(C)(C)C(F)F)S1(=O)=O	REAL250004905556	0	37	0.0	-9.59	286.97	4.27	-5.32
CC1CCCN(C(=O)[C@H]2CCC(=O)N2C)S1(=O)=O	REAL250004905557	0	36	0.0	-29.11	289.08	3.27	-25.84
CC1CCCN(C(=O)C2=CC=C(F)O2)S1(=O)=O	REAL250004905558	0	29	0.0	-14.72	248.80	3.39	-11.33
CC1CCCN(C(=O)C2CCCCC2F)S1(=O)=O	REAL250004905559	0	38	0.0	-12.33	287.92	4.84	-7.49
CC1=CN=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=C1	REAL250004905560	0	37	0.0	-16.73	299.85	3.55	-13.18
CC1CCCN(C(=O)C2=C3C=COC3=CC=N2)S1(=O)=O	REAL250004905561	0	34	0.0	-20.85	280.88	4.38	-16.47
CC1=CN=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C	REAL250004905562	0	37	0.0	-18.36	294.42	5.28	-13.08
CC1CCCN(C(=O)C2=CN3CCCCC3=N2)S1(=O)=O	REAL250004905563	0	39	0.0	-19.51	305.37	6.06	-13.45
CC1CCCN(C(=O)C2=CC(C3CC3)=NN2C)S1(=O)=O	REAL250004905564	0	39	0.0	-12.96	309.22	4.18	-8.78
CC1CCCN(C(=O)CC2CCCOCC2)S1(=O)=O	REAL250004905565	0	42	0.0	-10.24	307.73	4.01	-6.23
C=CCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905566	0	36	0.0	-13.08	299.65	3.50	-9.58
CC1CCCN(C(=O)CC2=CN(C)N=N2)S1(=O)=O	REAL250004905567	0	34	0.0	-19.05	279.81	1.73	-17.32
CC1=NOC(CCC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905568	0	37	0.0	-12.54	302.14	4.18	-8.36
CC1CCCN(C(=O)CC2C(C)(C)C2(C)C)S1(=O)=O	REAL250004905569	0	44	0.0	-9.89	326.71	5.84	-4.05
CC1CCCN(C(=O)C2CC3(C2)CC(C)(C)C3)S1(=O)=O	REAL250004905570	0	45	0.0	-9.45	333.23	6.46	-2.99
CC(C)CC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905571	0	46	0.0	-8.69	322.46	6.18	-2.51
CC1CCCN(C(=O)C2C3CCC(C3)C2(C)C)S1(=O)=O	REAL250004905572	0	45	0.0	-8.83	314.01	5.87	-2.96
C[C@@H](C(=O)N1CCCC(C)S1(=O)=O)N1C=NN=N1	REAL250004905573	0	33	0.0	-15.34	266.06	1.98	-13.36
CNC(=O)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905574	0	35	0.0	-15.66	283.41	0.54	-15.12
C=C(F)C1(CC(=O)N2CCCC(C)S2(=O)=O)CCC1	REAL250004905575	0	39	0.0	-10.35	299.92	5.06	-5.29
CC1CCCN(C(=O)C2=CC=C(C#N)C=C2F)S1(=O)=O	REAL250004905576	0	33	0.0	-22.20	289.39	5.52	-16.68
CC1CCCN(C(=O)C2=CC=NC(C(N)=O)=C2)S1(=O)=O	REAL250004905577	0	35	0.0	-20.27	293.26	0.12	-20.15
CC1CCCN(C(=O)C2=CC(C(N)=O)=CC=N2)S1(=O)=O	REAL250004905578	0	35	0.0	-28.57	290.60	0.88	-27.69
CC1CCCN(C(=O)COC2(C)CCCC2)S1(=O)=O	REAL250004905579	0	42	0.0	-12.47	317.37	5.00	-7.47
CC1CCCN(C(=O)CCC2CC(F)(F)C2)S1(=O)=O	REAL250004905580	0	38	0.0	-11.01	306.74	5.22	-5.79
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N=C1F	REAL250004905581	0	34	0.0	-16.64	282.44	4.66	-11.98
CC1CCCN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)S1(=O)=O	REAL250004905582	0	37	0.0	-17.57	287.36	3.82	-13.75
CC1CCCN(C(=O)CCC2CC2(C)C)S1(=O)=O	REAL250004905583	0	41	0.0	-9.72	316.91	5.69	-4.03
CC1CCCN(C(=O)C2CCOC(C)(C)C2)S1(=O)=O	REAL250004905584	0	42	0.0	-21.11	312.20	4.18	-16.93
CC1CCCN(C(=O)[C@H]2C[C@@H](OC(F)F)C2)S1(=O)=O	REAL250004905585	0	36	0.0	-12.21	293.20	2.87	-9.34
COC1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905586	0	39	0.0	-11.60	293.38	4.67	-6.93
CC1CCCN(C(=O)C2CC3CCCC32)S1(=O)=O	REAL250004905587	0	39	0.0	-8.75	279.37	5.04	-3.71
COC(=O)[C@H]1C[C@@H](C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905588	0	38	0.0	-14.30	302.47	4.19	-10.11
CCC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=CS1	REAL250004905589	0	34	0.0	-17.71	289.22	4.34	-13.37
CC1CCCN(C(=O)C2CCC3CC3CC2)S1(=O)=O	REAL250004905590	0	42	0.0	-9.48	306.87	5.94	-3.54
CC1CCCN(C(=O)CC2CCC=CCC2)S1(=O)=O	REAL250004905591	0	42	0.0	-9.29	309.76	5.89	-3.40
CC1CCCN(C(=O)C2=CCCOCC2)S1(=O)=O	REAL250004905592	0	37	0.0	-11.16	286.80	2.76	-8.40
CC1CCCN(C(=O)C2=CCCC(C)(C)C2)S1(=O)=O	REAL250004905593	0	42	0.0	-10.23	314.36	5.47	-4.76
CC1CCCN(C(=O)C=CC2=CC=CN=C2)S1(=O)=O	REAL250004905594	0	35	0.0	-20.80	289.81	4.73	-16.07
CC1CCCN(C(=O)C2=CC=C(C3CC3)O2)S1(=O)=O	REAL250004905595	0	36	0.0	-17.17	296.12	5.82	-11.35
CC1CCCN(C(=O)CCC2(C)CC2)S1(=O)=O	REAL250004905596	0	38	0.0	-9.72	293.22	4.89	-4.83
CC1CCCN(C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)S1(=O)=O	REAL250004905597	0	40	0.0	-10.40	298.80	5.74	-4.66
CC1CC2CC2CC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905598	0	42	0.0	-19.34	298.52	6.02	-13.32
CC1CCCN(C(=O)C2=CN(C)C=CC2=O)S1(=O)=O	REAL250004905599	0	35	0.0	-34.88	290.46	4.41	-30.47
CC1CCCN(C(=O)CC2=NOC(C3CC3)=C2)S1(=O)=O	REAL250004905600	0	38	0.0	-14.68	311.58	4.96	-9.72
CC1CCCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004905601	0	36	0.0	-20.35	294.94	6.50	-13.85
CC1CCCN(C(=O)C=CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004905602	0	36	0.0	-22.32	301.34	6.57	-15.75
CC1CCCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)S1(=O)=O	REAL250004905603	0	42	0.0	-9.24	301.43	5.84	-3.40
CC1=NOC=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905604	0	34	0.0	-14.27	280.59	3.18	-11.09
CC1CCCN(C(=O)C2=CN3CCOCC3=C2)S1(=O)=O	REAL250004905605	0	38	0.0	-15.22	302.58	3.27	-11.95
COC1(CC(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905606	0	36	0.0	-12.18	285.84	2.86	-9.32
CC1CCCN(C(=O)CC2CCC3CC3C2)S1(=O)=O	REAL250004905607	0	42	0.0	-9.43	311.39	6.08	-3.35
CC1=NSC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905608	0	31	0.0	-19.09	266.33	3.15	-15.94
CC1CCCN(C(=O)C2=C3C=CC=CN3C=N2)S1(=O)=O	REAL250004905609	0	35	0.0	-24.34	286.37	7.15	-17.19
CCOCCOCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905610	0	42	0.0	-13.03	334.80	2.49	-10.54
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2CCCO2)S1(=O)=O	REAL250004905611	0	40	0.0	-11.91	310.18	4.07	-7.84
CC1=CSC(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905612	0	35	0.0	-11.19	295.64	4.97	-6.22
CC1CCCN(C(=O)C2CC=CCO2)S1(=O)=O	REAL250004905613	0	34	0.0	-12.52	264.18	3.40	-9.12
CC1CCCN(C(=O)CC2CC(F)C2)S1(=O)=O	REAL250004905614	0	35	0.0	-10.61	278.34	4.38	-6.23
CC1CCCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004905615	0	36	0.0	-9.86	293.29	4.96	-4.90
CC1CCCN(C(=O)C=CC2=NC=CS2)S1(=O)=O	REAL250004905616	0	32	0.0	-17.99	282.56	3.84	-14.15
COC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C	REAL250004905617	0	39	0.0	-18.32	313.81	5.21	-13.11
COC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CS1	REAL250004905618	0	33	0.0	-22.74	283.70	3.54	-19.20
CC1CCCN(C(=O)C2C(F)(F)C23CCC3)S1(=O)=O	REAL250004905619	0	36	0.0	-10.52	291.87	5.06	-5.46
C=C(C)CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905620	0	38	0.0	-9.93	301.22	4.99	-4.94
CC1CCCN(C(=O)CCC(=O)N(C)C)S1(=O)=O	REAL250004905621	0	38	0.0	-15.61	300.80	2.49	-13.12
CC1CCCN(C(=O)CCC[N+](=O)[O-])S1(=O)=O	REAL250004905622	0	33	0.0	-13.65	274.40	3.39	-10.26
CCCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=N1	REAL250004905623	0	41	0.0	-13.52	329.88	4.25	-9.27
CCCN1N=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905624	0	41	0.0	-19.12	326.27	4.89	-14.23
CC1CCCN(C(=O)COCC(F)(F)F)S1(=O)=O	REAL250004905625	0	32	0.0	-13.82	277.95	3.03	-10.79
CCC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905626	0	40	0.0	-9.73	285.71	4.53	-5.20
CC1CCCN(C(=O)CN2C=C(C#N)C=N2)S1(=O)=O	REAL250004905627	0	33	0.0	-15.77	285.25	3.01	-12.76
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905628	0	38	0.0	-17.59	292.75	5.42	-12.17
CC1CCCN(C(=O)CCC2=CON=C2)S1(=O)=O	REAL250004905629	0	34	0.0	-13.30	280.19	3.40	-9.90
CC1CCCN(C(=O)C2C3CCOCC32)S1(=O)=O	REAL250004905630	0	37	0.0	-11.93	277.70	4.33	-7.60
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)S1(=O)=O	REAL250004905631	0	38	0.0	-22.59	308.55	5.56	-17.03
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=C(C)O1	REAL250004905632	0	38	0.0	-13.41	308.16	4.77	-8.64
CCC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)O1	REAL250004905633	0	38	0.0	-13.39	308.22	4.77	-8.62
CC1OCCC1(F)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905634	0	36	0.0	-15.70	282.29	2.90	-12.80
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=NN(C)C=C2)S1(=O)=O	REAL250004905635	0	39	0.0	-17.29	316.79	4.23	-13.06
CCC(C)(C)CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905636	0	46	0.0	-9.52	336.25	5.96	-3.56
CCCC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)O1	REAL250004905637	0	41	0.0	-18.35	328.28	6.28	-12.07
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC=N1	REAL250004905638	0	34	0.0	-18.62	276.75	1.30	-17.32
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)N=CS1	REAL250004905639	0	31	0.0	-18.56	262.42	3.53	-15.03
CC1CCCN(C(=O)C2=CSC3=NC=CN23)S1(=O)=O	REAL250004905640	0	32	0.0	-15.05	281.15	4.02	-11.03
CSC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905641	0	38	0.0	-10.38	296.27	4.27	-6.11
CC1CCCN(C(=O)C2=CN=C(C(N)=O)C=N2)S1(=O)=O	REAL250004905642	0	34	0.0	-17.02	287.96	-1.01	-18.03
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC(C)=N1	REAL250004905643	0	37	0.0	-18.75	300.05	4.51	-14.24
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004905644	0	38	0.0	-22.25	305.64	6.33	-15.92
CC1CCCN(C(=O)C2CCCC3=NC=NN32)S1(=O)=O	REAL250004905645	0	38	0.0	-14.94	288.03	5.83	-9.11
CCC1=CNC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905646	0	36	0.0	-22.26	289.00	4.36	-17.90
CC1CCCN(C(=O)C=CC2=CC=C(F)N=C2)S1(=O)=O	REAL250004905647	0	35	0.0	-21.88	296.23	4.67	-17.21
CC1CCCN(C(=O)C2=CC3=NC=NN3C=C2)S1(=O)=O	REAL250004905648	0	34	0.0	-21.36	287.84	5.60	-15.76
CC1CCCN(C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)S1(=O)=O	REAL250004905649	0	40	0.0	-21.90	292.71	3.84	-18.06
CCC(CCOC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905650	0	41	0.0	-11.08	307.18	3.03	-8.05
CC1CCCN(C(=O)CC2=CC=NN2C)S1(=O)=O	REAL250004905651	0	35	0.0	-14.39	284.04	2.70	-11.69
CC1CCCN(C(=O)C2=CC=NN2CCF)S1(=O)=O	REAL250004905652	0	35	0.0	-13.41	290.35	3.07	-10.34
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)N=CS1	REAL250004905653	0	34	0.0	-17.73	284.16	4.34	-13.39
CC1CCCN(C(=O)C2=CN=C3SC=CN23)S1(=O)=O	REAL250004905654	0	32	0.0	-15.09	276.11	4.31	-10.78
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)CCO1	REAL250004905655	0	34	0.0	-20.11	263.85	3.25	-16.86
CCCN1C=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905656	0	38	0.0	-20.04	306.60	5.02	-15.02
CCC(C)N1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905657	0	41	0.0	-12.03	318.36	4.30	-7.73
C[C@H](CC(F)(F)F)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905658	0	34	0.0	-9.57	273.30	3.83	-5.74
CCN1C=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905659	0	36	0.0	-13.07	284.89	4.75	-8.32
CC1CCCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)S1(=O)=O	REAL250004905660	0	36	0.0	-19.64	289.29	5.60	-14.04
CC1CCCN(C(=O)C2=CC3=C(CCCC3)O2)S1(=O)=O	REAL250004905661	0	39	0.0	-17.71	306.23	6.08	-11.63
CC1CCCN(C(=O)CN2CCNC(=O)C2)S1(=O)=O	REAL250004905662	0	38	0.0	-14.66	291.74	-1.84	-16.50
CC1CC(=O)NC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905663	0	36	0.0	-13.61	271.44	0.66	-12.95
CC1CCCN(C(=O)C2CC3(C2)CCOC3)S1(=O)=O	REAL250004905664	0	40	0.0	-11.02	302.26	3.41	-7.61
CC1CCCN(C(=O)C2=CC=C3CCCC3=N2)S1(=O)=O	REAL250004905665	0	38	0.0	-18.51	301.64	5.85	-12.66
CC1CCCN(C(=O)C2=COC3=C2CCCC3)S1(=O)=O	REAL250004905666	0	39	0.0	-13.29	307.25	5.13	-8.16
CCC1(CC)CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905667	0	44	0.0	-9.15	322.72	5.78	-3.37
CC1CCCN(C(=O)CN2N=CN=N2)S1(=O)=O	REAL250004905668	0	30	0.0	-14.96	254.05	1.30	-13.66
CC1CCCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)S1(=O)=O	REAL250004905669	0	42	0.0	-10.27	306.84	5.75	-4.52
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)S1(=O)=O	REAL250004905670	0	38	0.0	-15.35	307.29	4.64	-10.71
CC(C)=CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905671	0	38	0.0	-10.02	296.75	4.95	-5.07
COC1=CC=NC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905672	0	35	0.0	-21.03	286.77	2.75	-18.28
CC(=O)OCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905673	0	37	0.0	-13.92	302.30	3.96	-9.96
CC1CCCN(C(=O)C2=NN(CCF)C=C2)S1(=O)=O	REAL250004905674	0	35	0.0	-20.56	291.69	4.40	-16.16
CCCC(CC)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905675	0	43	0.0	-9.40	315.87	5.51	-3.89
CC1CCCN(C(=O)C2C(F)(F)C23CC3)S1(=O)=O	REAL250004905676	0	33	0.0	-18.60	281.49	5.39	-13.21
C=CCOC(=O)NCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905677	0	37	0.0	-13.15	308.06	0.74	-12.41
COCC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC=C1	REAL250004905678	0	36	0.0	-19.05	294.81	3.03	-16.02
CC1CCCN(C(=O)C2CC3C=CCC(C3)C2)S1(=O)=O	REAL250004905679	0	43	0.0	-7.60	283.65	5.74	-1.86
COC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905680	0	35	0.0	-13.51	286.96	1.79	-11.72
CC1CCCN(C(=O)C[C@H]2COC(=O)N2)S1(=O)=O	REAL250004905681	0	34	0.0	-15.42	275.47	-0.44	-15.86
CC1=CNC(CCC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905682	0	38	0.0	-14.57	306.52	3.27	-11.30
CC1CCCN(C(=O)COC2CCCOC2)S1(=O)=O	REAL250004905683	0	40	0.0	-12.69	311.37	2.85	-9.84
CC1=CC(CCC(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004905684	0	41	0.0	-15.99	327.48	4.15	-11.84
CC1CCCN(C(=O)C2=NN(C)C(F)=C2)S1(=O)=O	REAL250004905685	0	32	0.0	-17.84	270.26	3.36	-14.48
CC1CCCN(C(=O)C2C(C)(C)C2(F)F)S1(=O)=O	REAL250004905686	0	35	0.0	-10.06	280.32	4.23	-5.83
CC1CCCN(C(=O)C(F)CC2CC2)S1(=O)=O	REAL250004905687	0	35	0.0	-17.71	284.23	5.37	-12.34
CC1CCCN(C(=O)C2=NC=C(Cl)C=N2)S1(=O)=O	REAL250004905688	0	30	0.0	-19.18	269.49	3.53	-15.65
CC1CCCN(C(=O)C2COC(=O)N2)S1(=O)=O	REAL250004905689	0	31	0.0	-30.85	257.45	-0.46	-31.31
CC1CCCN(C(=O)[C@H]2COC(=O)N2)S1(=O)=O	REAL250004905690	0	31	0.0	-30.10	257.43	-0.49	-30.59
CCC(CC(=O)N1CCCC(C)S1(=O)=O)C1CC1	REAL250004905691	0	41	0.0	-9.37	311.79	5.69	-3.68
CC(=CC1CC1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905692	0	36	0.0	-10.63	287.75	4.80	-5.83
CC1CCCN(C(=O)C2CC3(CC(=O)N3)C2)S1(=O)=O	REAL250004905693	0	37	0.0	-14.18	293.88	0.38	-13.80
CC1CCCN(C(=O)C2CCC3=NN=NN3C2)S1(=O)=O	REAL250004905694	0	37	0.0	-16.21	288.74	2.31	-13.90
CC1CCCN(C(=O)CCOC2CC2)S1(=O)=O	REAL250004905695	0	36	0.0	-11.06	289.69	3.03	-8.03
COCN1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905696	0	36	0.0	-16.46	297.41	0.63	-15.83
CC1CCCN(C(=O)CN2N=NN=C2C2CC2)S1(=O)=O	REAL250004905697	0	37	0.0	-19.49	305.58	3.02	-16.47
CC1CCCN(C(=O)C=CC2=CC=NC=N2)S1(=O)=O	REAL250004905698	0	34	0.0	-19.41	287.30	4.80	-14.61
CC1CCCN(C(=O)[C@H]2C[C@](O)(C#N)C2)S1(=O)=O	REAL250004905699	0	34	0.0	-11.80	278.98	0.42	-11.38
CC1CCCN(C(=O)C(F)CC2CCCC2)S1(=O)=O	REAL250004905700	0	41	0.0	-20.54	314.63	6.34	-14.20
CC1CCCN(C(=O)C2CC3(C2)CCCO3)S1(=O)=O	REAL250004905701	0	40	0.0	-13.37	302.18	4.10	-9.27
CC1CCCN(C(=O)[C@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004905702	0	39	0.0	-12.11	300.08	6.25	-5.86
CC1CCCN(C(=O)C2CCC3(CCC3)CC2)S1(=O)=O	REAL250004905703	0	45	0.0	-9.32	326.57	6.40	-2.92
COC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC(C)=N1	REAL250004905704	0	38	0.0	-14.55	311.24	1.65	-12.90
COCCC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905705	0	44	0.0	-9.97	324.89	3.65	-6.32
CCSC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905706	0	35	0.0	-12.49	283.18	4.25	-8.24
CC1CCCN(C(=O)CC2COCCO2)S1(=O)=O	REAL250004905707	0	37	0.0	-13.01	288.77	2.15	-10.86
CC1CCCN(C(=O)CC(C)(C)C(C)(F)F)S1(=O)=O	REAL250004905708	0	40	0.0	-11.05	300.74	4.65	-6.40
CCC1(C)CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905709	0	41	0.0	-9.27	305.46	5.20	-4.07
CC(CC(=O)N1CCCC(C)S1(=O)=O)C(F)F	REAL250004905710	0	34	0.0	-10.23	273.43	3.80	-6.43
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)C=N1	REAL250004905711	0	37	0.0	-13.09	298.12	3.69	-9.40
CC1CCCN(C(=O)C2CCCC3=CC=NN32)S1(=O)=O	REAL250004905712	0	39	0.0	-22.15	305.68	4.59	-17.56
CC1CCCN(C(=O)C2=CN=C3CCCC3=C2)S1(=O)=O	REAL250004905713	0	38	0.0	-17.98	301.75	5.02	-12.96
CC1CCCN(C(=O)CC2OCCC2(C)C)S1(=O)=O	REAL250004905714	0	42	0.0	-12.56	313.99	4.12	-8.44
CCC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=N1	REAL250004905715	0	39	0.0	-12.96	314.16	3.28	-9.68
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NC(C)=N1	REAL250004905716	0	36	0.0	-17.22	294.68	4.36	-12.86
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=NS1	REAL250004905717	0	31	0.0	-12.58	268.15	2.64	-9.94
CC1CCCN(C(=O)C=CC2=CN=CC=N2)S1(=O)=O	REAL250004905718	0	34	0.0	-20.26	287.16	3.14	-17.12
CC1CCCN(C(=O)C2=CN=C(F)C(F)=C2)S1(=O)=O	REAL250004905719	0	31	0.0	-11.31	270.12	2.52	-8.79
CC1CCCN(C(=O)[C@@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004905720	0	39	0.0	-11.76	302.46	6.21	-5.55
CC1CCCN(C(=O)C2=NN(CC#N)C=C2)S1(=O)=O	REAL250004905721	0	33	0.0	-27.21	284.52	3.99	-23.22
CC1CCCN(C(=O)C2=CC=C3CCOC3=C2)S1(=O)=O	REAL250004905722	0	37	0.0	-18.75	297.27	4.87	-13.88
CC1CCCN(C(=O)CC2C[C@@H]3COC[C@H]23)S1(=O)=O	REAL250004905723	0	40	0.0	-10.84	300.74	3.40	-7.44
CC1CCCN(C(=O)CN2N=NC(C3CC3)=N2)S1(=O)=O	REAL250004905724	0	37	0.0	-15.56	307.52	2.67	-12.89
CCN1C=NC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905725	0	34	0.0	-24.84	279.98	5.20	-19.64
CC1CCCN(C(=O)C2=CC=NN2CC#N)S1(=O)=O	REAL250004905726	0	33	0.0	-16.81	284.62	2.63	-14.18
CC(C)CC(F)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905727	0	37	0.0	-19.15	289.44	5.08	-14.07
C=C(Cl)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905728	0	32	0.0	-9.78	275.13	4.08	-5.70
CC(CC1CCC1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905729	0	41	0.0	-9.18	303.19	5.74	-3.44
CC1CCCN(C(=O)CCCC2CCC2)S1(=O)=O	REAL250004905730	0	41	0.0	-9.75	315.03	5.84	-3.91
CC(CN1C=CN=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905732	0	38	0.0	-20.54	301.32	5.85	-14.69
CC1CCCN(C(=O)C2=CN=C3OC=CC3=C2)S1(=O)=O	REAL250004905733	0	34	0.0	-15.69	284.77	1.60	-14.09
C=CCC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905734	0	41	0.0	-8.92	306.15	5.20	-3.72
CCC(CC(=O)N1CCCC(C)S1(=O)=O)OC	REAL250004905735	0	38	0.0	-10.20	292.51	3.44	-6.76
CCC(CC(=O)N1CCCC(C)S1(=O)=O)C1CCC1	REAL250004905736	0	44	0.0	-9.32	323.70	6.07	-3.25
CC1=NC=CC=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905737	0	38	0.0	-22.45	307.65	5.23	-17.22
CC1=CN=CC=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905738	0	38	0.0	-21.57	307.80	5.28	-16.29
CC(=CC1=CC=CS1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905739	0	36	0.0	-19.90	295.53	5.62	-14.28
CC1CCCN(C(=O)C2CC3CCC(C3)C2)S1(=O)=O	REAL250004905740	0	42	0.0	-7.73	288.61	4.72	-3.01
CC1CCCN(C(=O)C2CC(=O)C2(C)C)S1(=O)=O	REAL250004905741	0	37	0.0	-10.37	285.05	3.72	-6.65
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905742	0	38	0.0	-10.00	296.36	4.90	-5.10
CCCC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC=N1	REAL250004905743	0	37	0.0	-18.64	298.25	2.07	-16.57
CC1=CC=C(C)C(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905744	0	37	0.0	-17.09	299.97	3.53	-13.56
CC1CCCN(C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)S1(=O)=O	REAL250004905745	0	38	0.0	-13.58	295.45	2.98	-10.60
CC1CCCN(C(=O)C2=C3C=CNC3=CN=C2)S1(=O)=O	REAL250004905746	0	35	0.0	-22.13	289.92	3.32	-18.81
CC1CCCN(C(=O)CC2CCCC(C#N)C2)S1(=O)=O	REAL250004905747	0	42	0.0	-17.61	320.09	5.47	-12.14
CC1CCCN(C(=O)[C@@H]2CC=CCC2)S1(=O)=O	REAL250004905748	0	36	0.0	-18.87	278.24	5.30	-13.57
CC1CCCN(C(=O)CC2CC(=O)C2)S1(=O)=O	REAL250004905749	0	34	0.0	-13.05	274.45	3.36	-9.69
CC1CCCN(C(=O)C2=CC=CC3=CN=NN32)S1(=O)=O	REAL250004905750	0	34	0.0	-18.87	285.05	2.74	-16.13
CC1=CC=CN=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905751	0	38	0.0	-19.30	309.95	5.50	-13.80
CCC1=CSC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905752	0	35	0.0	-17.72	290.55	5.37	-12.35
CC(C)C1CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905753	0	41	0.0	-9.74	309.52	5.47	-4.27
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NNC1=O	REAL250004905754	0	34	0.0	-17.35	280.37	1.69	-15.66
CC1CCCN(C(=O)C2=C3C=CC=CN3N=N2)S1(=O)=O	REAL250004905755	0	34	0.0	-21.64	281.78	3.93	-17.71
CC1CCCN(C(=O)CC2=CN=CN=C2)S1(=O)=O	REAL250004905756	0	33	0.0	-13.15	273.45	3.20	-9.95
CC1CCCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004905757	0	36	0.0	-20.35	294.94	6.50	-13.85
CC1CCCN(C(=O)C2=CSC3=CN=CN32)S1(=O)=O	REAL250004905758	0	32	0.0	-13.11	280.64	4.67	-8.44
CC1=NC(C#N)=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905759	0	35	0.0	-12.53	297.28	3.33	-9.20
CC1CCCN(C(=O)C2=CC3=CC=CC=C3C2)S1(=O)=O	REAL250004905760	0	37	0.0	-21.70	296.32	6.79	-14.91
CC1CCCN(C(=O)C2CC(C)(F)C2)S1(=O)=O	REAL250004905761	0	35	0.0	-11.11	274.53	4.28	-6.83
CCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905762	0	32	0.0	-11.66	268.32	3.58	-8.08
CC1CCCN(C(=O)C2=CN=CN(C)C2=O)S1(=O)=O	REAL250004905763	0	34	0.0	-22.24	275.30	4.33	-17.91
C=CCC(CC(C)C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905764	0	44	0.0	-9.84	327.55	5.93	-3.91
CC1CCC(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905765	0	36	0.0	-11.92	276.70	3.59	-8.33
CC1CCCN(C(=O)C2=CN=C3N=CC=CN23)S1(=O)=O	REAL250004905766	0	34	0.0	-23.09	285.39	5.22	-17.87
C#CC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905767	0	34	0.0	-12.94	289.84	5.49	-7.45
C[C@@H](C(=O)N1CCCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004905768	0	38	0.0	-10.36	300.70	5.70	-4.66
CC1CCCN(C(=O)C2CC3(CC3F)C2)S1(=O)=O	REAL250004905769	0	36	0.0	-11.34	287.40	4.96	-6.38
CC1=CC=CC([C@@H](C)C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905770	0	41	0.0	-9.67	317.89	6.45	-3.22
COC1=CC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905771	0	38	0.0	-13.44	308.66	1.49	-11.95
CC1CCCN(C(=O)C[C@@H]2CC=CCC2)S1(=O)=O	REAL250004905772	0	39	0.0	-9.83	295.64	5.39	-4.44
COCCOCC=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905773	0	40	0.0	-23.78	327.27	2.89	-20.89
CC1=CCC(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905774	0	39	0.0	-18.21	299.68	6.00	-12.21
CC[C@H](CC(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905775	0	43	0.0	-8.99	306.90	5.16	-3.83
CC1=C(CC(=O)N2CCCC(C)S2(=O)=O)SC=C1	REAL250004905776	0	35	0.0	-12.06	293.21	4.88	-7.18
CC1CCCN(C(=O)CC23CC(C2)C3)S1(=O)=O	REAL250004905777	0	36	0.0	-10.00	277.54	4.91	-5.09
CCC(C(=O)N1CCCC(C)S1(=O)=O)N1C=NC=N1	REAL250004905778	0	37	0.0	-13.18	293.14	5.60	-7.58
CC1=NN(CC(=O)N2CCCC(C)S2(=O)=O)C(C)=C1C	REAL250004905779	0	41	0.0	-15.35	325.32	4.16	-11.19
CC1CCCN(C(=O)C=CC2CCCO2)S1(=O)=O	REAL250004905780	0	37	0.0	-21.03	295.13	3.86	-17.17
CCC=CC=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905781	0	36	0.0	-18.86	294.69	5.81	-13.05
CC1CCCN(C(=O)C2=CN3N=CC=C3C=C2)S1(=O)=O	REAL250004905782	0	35	0.0	-16.84	290.48	4.05	-12.79
CC1CCCN(C(=O)C2CCCC3=NN=CN32)S1(=O)=O	REAL250004905783	0	38	0.0	-17.74	295.11	5.15	-12.59
CCN1C(=O)CCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905784	0	39	0.0	-13.63	300.67	3.09	-10.54
CC1CCCN(C(=O)CC2CC=CC2)S1(=O)=O	REAL250004905785	0	36	0.0	-9.79	279.81	4.74	-5.05
CC1CCCN(C(=O)C2=CC=NC3=C2CCC3)S1(=O)=O	REAL250004905786	0	38	0.0	-18.75	302.25	5.16	-13.59
COC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CN=C1	REAL250004905787	0	38	0.0	-14.37	303.75	3.43	-10.94
CC1CCCN(C(=O)CCC2=CC=CC(=O)N2)S1(=O)=O	REAL250004905788	0	38	0.0	-16.80	309.85	2.78	-14.02
CC1CCCN(C(=O)C2CCOC(=O)CC2)S1(=O)=O	REAL250004905789	0	38	0.0	-14.45	286.33	3.88	-10.57
CC1CCCN(C(=O)CCCCCF)S1(=O)=O	REAL250004905790	0	37	0.0	-11.12	294.88	4.69	-6.43
CCN1N=NC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905791	0	37	0.0	-17.16	296.72	3.20	-13.96
CC1CCCN(C(=O)C2CC(=O)CO2)S1(=O)=O	REAL250004905792	0	32	0.0	-12.62	258.59	1.82	-10.80
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CN(C)C1=O	REAL250004905793	0	38	0.0	-16.18	307.96	3.77	-12.41
CC1=NN=NN1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905794	0	33	0.0	-16.97	274.63	1.54	-15.43
CC1CCCN(C(=O)CC2CC(C(F)F)C2)S1(=O)=O	REAL250004905795	0	38	0.0	-10.95	305.51	5.16	-5.79
CC1CCCN(C(=O)CC2=CN=NN2C)S1(=O)=O	REAL250004905796	0	34	0.0	-16.26	278.20	1.51	-14.75
CC1CCCN(C(=O)[C@]23C[C@H]2[C@H](F)C3)S1(=O)=O	REAL250004905797	0	33	0.0	-11.98	265.66	4.25	-7.73
CC1CCCN(C(=O)C2=NC=C(F)C=N2)S1(=O)=O	REAL250004905798	0	30	0.0	-19.55	259.11	3.12	-16.43
CC1CCCN(C(=O)C2=CC=NN2CC2CC2)S1(=O)=O	REAL250004905799	0	39	0.0	-11.84	311.06	4.59	-7.25
CC1CCCN(C(=O)C2CCOCC2(C)C)S1(=O)=O	REAL250004905800	0	42	0.0	-9.31	298.65	3.26	-6.05
CC1CCCN(C(=O)C2=CC=CC3=NN=CN32)S1(=O)=O	REAL250004905801	0	34	0.0	-17.29	284.49	5.40	-11.89
CC1CCCN(C(=O)C2CCC(F)(F)CO2)S1(=O)=O	REAL250004905802	0	36	0.0	-12.64	284.05	3.68	-8.96
CC1=NN(CC(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905803	0	33	0.0	-15.69	276.04	1.16	-14.53
CC1CCCN(C(=O)C2=CC=C3C=COC3=C2)S1(=O)=O	REAL250004905804	0	35	0.0	-20.93	289.17	5.37	-15.56
CC1=C(C)NC(=O)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905805	0	38	0.0	-21.88	299.35	3.95	-17.93
CCN1N=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C	REAL250004905806	0	38	0.0	-20.25	305.75	4.77	-15.48
CC1CCCN(C(=O)CC2CC3CC3C2)S1(=O)=O	REAL250004905807	0	39	0.0	-9.67	297.68	5.60	-4.07
CCCN1C=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905808	0	39	0.0	-12.80	306.39	5.49	-7.31
CC1CCCN(C(=O)C2=CN3N=NC=C3C=C2)S1(=O)=O	REAL250004905809	0	34	0.0	-22.70	287.96	3.67	-19.03
CC1CCCN(C(=O)CCNC2=CN=CN=C2)S1(=O)=O	REAL250004905810	0	38	0.0	-12.76	308.72	2.17	-10.59
CC1CCCN(C(=O)CC2CC3(CCC3)C2)S1(=O)=O	REAL250004905811	0	42	0.0	-9.66	320.55	6.12	-3.54
CC1CCCN(C(=O)C2CCC3=CC=NN3C2)S1(=O)=O	REAL250004905812	0	39	0.0	-20.95	306.29	4.48	-16.47
CC1CCCN(C(=O)COC2=CN(C)N=C2)S1(=O)=O	REAL250004905813	0	36	0.0	-15.75	297.53	2.90	-12.85
CC1CCCN(C(=O)C=CC2=CC=NC=C2)S1(=O)=O	REAL250004905814	0	35	0.0	-21.26	289.80	4.77	-16.49
CC1CCCN(C(=O)C2CC(=O)CC23CCC3)S1(=O)=O	REAL250004905815	0	41	0.0	-10.88	309.16	4.43	-6.45
CC1CCCN(C(=O)C2CC3=CC=CN=C3C2)S1(=O)=O	REAL250004905816	0	38	0.0	-21.53	301.94	5.16	-16.37
CC1CCCN(C(=O)C2COC(=O)O2)S1(=O)=O	REAL250004905817	0	30	0.0	-32.13	252.64	2.98	-29.15
CC(C(=O)N1CCCC(C)S1(=O)=O)C1CCOC1	REAL250004905818	0	39	0.0	-18.61	297.66	3.42	-15.19
CC1CCCN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)S1(=O)=O	REAL250004905819	0	36	0.0	-9.91	271.98	4.75	-5.16
CC1CCCN(C(=O)C2COC3COCC32)S1(=O)=O	REAL250004905820	0	38	0.0	-12.80	278.62	0.84	-11.96
CC1=CC=NC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905821	0	34	0.0	-18.64	277.18	4.76	-13.88
CC1CCOC1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905822	0	39	0.0	-12.61	294.25	3.61	-9.00
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004905823	0	35	0.0	-20.88	283.94	3.90	-16.98
C=C1CC2(C1)CC(C(=O)N1CCCC(C)S1(=O)=O)C2	REAL250004905824	0	40	0.0	-9.67	309.32	5.96	-3.71
CC1CCCN(C(=O)C2CCC3C2C3(F)F)S1(=O)=O	REAL250004905825	0	36	0.0	-10.11	284.33	4.91	-5.20
CC1CCCN(C(=O)CC23CCC(CC2)C3)S1(=O)=O	REAL250004905826	0	42	0.0	-9.52	307.14	5.78	-3.74
CCCOCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905827	0	41	0.0	-11.18	322.32	3.83	-7.35
CC1CCCN(C(=O)C2=CN3C=NN=C3C=N2)S1(=O)=O	REAL250004905828	0	33	0.0	-20.05	276.55	5.36	-14.69
CC(C)C(C)C(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905829	0	46	0.0	-9.21	328.89	5.70	-3.51
CO[C@@H]1C[C@@]2(C(=O)N3CCCC(C)S3(=O)=O)C[C@@H]12	REAL250004905830	0	37	0.0	-12.72	292.51	3.14	-9.58
CC1CCCN(C(=O)C2CCC(C)(C)OC2)S1(=O)=O	REAL250004905831	0	42	0.0	-18.13	311.67	4.15	-13.98
CC1CCCN(C(=O)CC2(C)CCCO2)S1(=O)=O	REAL250004905832	0	39	0.0	-11.32	291.17	3.89	-7.43
COC1=CC=CC(CC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905833	0	38	0.0	-15.78	309.46	2.20	-13.58
CC1CCCN(C(=O)C2C3C4CC2C(=O)C43)S1(=O)=O	REAL250004905834	0	36	0.0	-18.22	283.88	4.94	-13.28
CC1CCCN(C(=O)C2=CC=CN3N=NC=C23)S1(=O)=O	REAL250004905835	0	34	0.0	-16.72	285.66	2.80	-13.92
CC1CCCN(C(=O)CC2CC3(CC3)C2)S1(=O)=O	REAL250004905836	0	39	0.0	-9.87	304.00	5.66	-4.21
CC1=NN(C)C(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905837	0	38	0.0	-15.37	305.98	3.28	-12.09
CCC(C)CC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905838	0	43	0.0	-19.22	317.42	6.00	-13.22
CC1CCCN(C(=O)C2CC23CC(C)(C)C3)S1(=O)=O	REAL250004905839	0	42	0.0	-19.06	323.97	6.75	-12.31
CC1CCCN(C(=O)C2CCCC23CCC3)S1(=O)=O	REAL250004905840	0	42	0.0	-9.42	306.66	5.77	-3.65
CC1CCCN(C(=O)[C@@H]2CC2(F)F)S1(=O)=O	REAL250004905841	0	29	0.0	-12.74	245.84	3.14	-9.60
CC1=NN=C2CC(C(=O)N3CCCC(C)S3(=O)=O)CN12	REAL250004905842	0	38	0.0	-17.64	298.37	4.69	-12.95
CC1CCCN(C(=O)[C@H]2CC2(F)F)S1(=O)=O	REAL250004905843	0	29	0.0	-12.75	245.89	3.14	-9.61
CC1CCCN(C(=O)CC23CC(C)(C2)OC3)S1(=O)=O	REAL250004905844	0	40	0.0	-12.26	306.49	3.41	-8.85
CC1CCCN(C(=O)C2=CN=C3C=CC=CN23)S1(=O)=O	REAL250004905845	0	35	0.0	-18.35	288.91	4.51	-13.84
CC1CCCN(C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)S1(=O)=O	REAL250004905846	0	45	0.0	-8.92	318.30	6.30	-2.62
C[C@@H]1C[C@@]2(C(=O)N3CCCC(C)S3(=O)=O)C[C@@H]12	REAL250004905847	0	36	0.0	-10.34	280.12	4.80	-5.54
CC1CCCN(C(=O)CCC23CCC(CC2)C3)S1(=O)=O	REAL250004905848	0	45	0.0	-9.54	332.37	6.51	-3.03
CC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C#N	REAL250004905849	0	35	0.0	-12.28	297.62	3.40	-8.88
CC1CCCN(C(=O)[C@@H]2CCC(=O)O2)S1(=O)=O	REAL250004905850	0	32	0.0	-32.11	261.94	3.83	-28.28
CC1CCCN(C(=O)C(F)C2CCC2)S1(=O)=O	REAL250004905851	0	35	0.0	-20.31	276.91	5.03	-15.28
CC1CCCN(C(=O)C(F)C2CCOC2)S1(=O)=O	REAL250004905852	0	36	0.0	-19.91	283.13	3.00	-16.91
CCC1(C)CCC(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905853	0	42	0.0	-24.16	317.00	5.13	-19.03
CC1CCCN(C(=O)C2CC3(CCC3)CO2)S1(=O)=O	REAL250004905854	0	40	0.0	-23.91	306.07	4.82	-19.09
CC1CCCN(C(=O)C2CC3(CC(F)C3)C2)S1(=O)=O	REAL250004905855	0	39	0.0	-9.68	303.72	5.44	-4.24
CC1CCCN(C(=O)C2=CC3=CN=NN3C=C2)S1(=O)=O	REAL250004905856	0	34	0.0	-17.10	284.63	2.90	-14.20
CC1CCCN(C(=O)C23CC(C2)OC3)S1(=O)=O	REAL250004905857	0	34	0.0	-19.39	264.54	2.60	-16.79
CC1CCCN(C(=O)C2=CC=C(CCF)C=C2)S1(=O)=O	REAL250004905858	0	38	0.0	-12.04	311.58	5.85	-6.19
CC1CCCN(C(=O)C2CC3=CSC=C3C2)S1(=O)=O	REAL250004905859	0	36	0.0	-19.71	297.64	5.91	-13.80
COC1=CN=NC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905860	0	34	0.0	-17.38	280.49	1.95	-15.43
CC1CCCN(C(=O)[C@@H]2C[C@H]2C(C)(F)F)S1(=O)=O	REAL250004905861	0	35	0.0	-18.20	289.39	5.31	-12.89
CC1CC(=O)NCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905862	0	39	0.0	-14.09	295.51	1.27	-12.82
CC1CCCN(C(=O)C2(F)C(C)(C)C2(C)C)S1(=O)=O	REAL250004905863	0	41	0.0	-12.35	305.15	5.17	-7.18
C[C@@H]1OCC[C@@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905864	0	36	0.0	-11.40	267.70	2.10	-9.30
CC1CCCN(C(=O)CC2COC(C)(C)C2)S1(=O)=O	REAL250004905865	0	42	0.0	-10.92	319.57	3.76	-7.16
CC1CCCN(C(=O)C2CCCCC(=O)C2)S1(=O)=O	REAL250004905866	0	40	0.0	-13.14	296.40	5.05	-8.09
COC1(C#N)CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905867	0	37	0.0	-11.80	298.01	2.66	-9.14
CC1CCCN(C(=O)C2CCC3(CCC3)O2)S1(=O)=O	REAL250004905868	0	40	0.0	-24.48	307.43	5.05	-19.43
CC1CCCN(C(=O)C2CCCC(C)CC2)S1(=O)=O	REAL250004905869	0	44	0.0	-18.44	316.96	6.33	-12.11
CC1CCCN(C(=O)C2=CC=C3CCC3=C2)S1(=O)=O	REAL250004905870	0	36	0.0	-13.10	290.20	5.68	-7.42
CC1CCCN(C(=O)[C@@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004905871	0	32	0.0	-12.33	261.02	3.92	-8.41
CC1CCCN(C(=O)C2=NC3=NC=CN3C=C2)S1(=O)=O	REAL250004905872	0	34	0.0	-21.05	282.25	7.00	-14.05
CC1=NNC(C(=O)N2CCCC(C)S2(=O)=O)=C1Cl	REAL250004905873	0	32	0.0	-16.12	283.29	2.74	-13.38
CC1=C(Cl)C(C(=O)N2CCCC(C)S2(=O)=O)=NN1	REAL250004905873	1	32	0.0	-20.38	277.60	3.08	-17.30
CC1CCCN(C(=O)CCC(C)(C)C#N)S1(=O)=O	REAL250004905874	0	38	0.0	-13.08	299.81	4.30	-8.78
CC1CCCN(C(=O)C2CC(C3CCC3)C2)S1(=O)=O	REAL250004905875	0	42	0.0	-9.76	317.52	6.29	-3.47
CC1CCCN(C(=O)C2CCCC3(CCC3)C2)S1(=O)=O	REAL250004905876	0	45	0.0	-19.53	329.97	7.03	-12.50
CC1CCCN(C(=O)C2=CC=CC3=C2COC3)S1(=O)=O	REAL250004905877	0	37	0.0	-12.67	298.33	3.59	-9.08
CC1CC(C(=O)N2CCCC(C)S2(=O)=O)CCS1	REAL250004905878	0	39	0.0	-10.56	301.91	5.18	-5.38
CC1CCCN(C(=O)CCC(C)(C)F)S1(=O)=O	REAL250004905879	0	37	0.0	-11.46	289.30	4.30	-7.16
COC1CC(CCC(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905880	0	42	0.0	-11.49	326.97	4.01	-7.48
CCC1=C(C)C(C(=O)N2CCCC(C)S2(=O)=O)=NO1	REAL250004905881	0	37	0.0	-16.39	297.64	5.06	-11.33
CC1CCCN(C(=O)CN2C=NC=N2)S1(=O)=O	REAL250004905882	0	31	0.0	-17.44	258.77	4.00	-13.44
COCC(C)(O)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905883	0	39	0.0	-13.29	303.08	0.67	-12.62
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CS1	REAL250004905884	0	35	0.0	-17.50	292.17	5.47	-12.03
CCCC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004905886	0	41	0.0	-20.11	326.67	5.41	-14.70
CCCC1=NN(C)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905887	0	41	0.0	-14.33	328.52	4.18	-10.15
CC1=C(C2CC2)ON=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905888	0	38	0.0	-16.28	308.17	5.81	-10.47
CC1CCCN(C(=O)C(F)C2CCOCC2)S1(=O)=O	REAL250004905889	0	39	0.0	-10.54	300.17	3.09	-7.45
CC1CCCN(C(=O)C2CC(=O)NC2(C)C)S1(=O)=O	REAL250004905890	0	39	0.0	-12.82	294.67	1.18	-11.64
CC1CCCN(C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)S1(=O)=O	REAL250004905891	0	37	0.0	-27.47	288.49	1.77	-25.70
CC1CC(CC(=O)N2CCCC(C)S2(=O)=O)C(C)O1	REAL250004905892	0	42	0.0	-9.86	314.65	3.64	-6.22
CC1CCCN(C(=O)C2=COC(Cl)=C2)S1(=O)=O	REAL250004905893	0	29	0.0	-19.36	259.00	3.76	-15.60
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)SC(F)=C1	REAL250004905894	0	32	0.0	-17.25	282.84	5.07	-12.18
CC1CCCN(C(=O)[C@@H]2[C@H](C(F)F)C2(C)C)S1(=O)=O	REAL250004905895	0	38	0.0	-8.89	297.73	4.79	-4.10
CC1CCCN(C(=O)C2=CC(C3CC3)=CC=N2)S1(=O)=O	REAL250004905896	0	38	0.0	-18.27	305.15	6.18	-12.09
COC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=N1	REAL250004905897	0	37	0.0	-13.80	302.93	-0.60	-14.40
CC(CC1=CC=NC=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905898	0	40	0.0	-12.02	311.67	4.67	-7.35
CC1CCCN(C(=O)C2C3C4CC2CC43)S1(=O)=O	REAL250004905899	0	37	0.0	-20.51	280.72	5.78	-14.73
CC1CCCN(C(=O)C2CC(N3C=CN=C3)C2)S1(=O)=O	REAL250004905900	0	39	0.0	-13.70	305.74	5.62	-8.08
CC1CCCN(C(=O)C2CCCN3C=NN=C23)S1(=O)=O	REAL250004905901	0	38	0.0	-21.88	290.88	5.40	-16.48
CC1CCCN(C(=O)C=CC2CCC2)S1(=O)=O	REAL250004905902	0	36	0.0	-19.42	287.01	5.72	-13.70
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CN1C	REAL250004905903	0	36	0.0	-14.86	289.04	4.50	-10.36
CCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C(F)=C1	REAL250004905904	0	38	0.0	-20.91	311.59	6.58	-14.33
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004905906	0	39	0.0	-20.94	313.48	7.32	-13.62
CC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905907	0	31	0.0	-18.48	259.17	0.79	-17.69
CC1CCCN(C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)S1(=O)=O	REAL250004905908	0	38	0.0	-16.04	301.20	6.25	-9.79
O=C(C1=CC=C(Cl)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906119	0	30	0.0	-14.99	269.94	4.60	-10.39
CN1C=C(C=CC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906120	0	37	0.0	-22.17	308.67	5.06	-17.11
O=C(CCC1=CSC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906121	0	36	0.0	-10.07	305.51	5.67	-4.40
O=C(C1CCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906122	0	37	0.0	-20.73	287.83	3.73	-17.00
CC1=C(C)SC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906123	0	36	0.0	-19.63	300.10	6.02	-13.61
CC1=CC=C(C=CC(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906124	0	37	0.0	-18.55	309.52	6.23	-12.32
N#CC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906125	0	34	0.0	-22.11	292.56	6.14	-15.97
O=C(CC1CCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906126	0	42	0.0	-9.16	313.95	6.19	-2.97
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)S1	REAL250004906127	0	36	0.0	-11.90	303.98	5.49	-6.41
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1F	REAL250004906128	0	36	0.0	-21.52	298.48	6.47	-15.05
COC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906129	0	36	0.0	-17.02	298.71	2.39	-14.63
O=C(C1CC2CCC1C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906130	0	40	0.0	-9.39	291.97	5.75	-3.64
O=C(C1=CC=CC=C1Cl)N1CCCC2(CC2)S1(=O)=O	REAL250004906131	0	33	0.0	-12.06	287.11	5.39	-6.67
O=C(C1=CC=C(F)C=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906132	0	33	0.0	-17.02	282.99	6.01	-11.01
O=C(C1=CC=C(Cl)C=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906133	0	33	0.0	-16.68	293.38	6.45	-10.23
O=C(C1=CC=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906134	0	32	0.0	-19.39	266.55	3.99	-15.40
O=C(CC1=CC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906135	0	33	0.0	-11.19	284.36	5.03	-6.16
O=C(C1=CC=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906136	0	30	0.0	-18.98	252.88	3.98	-15.00
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)SC=C1	REAL250004906137	0	33	0.0	-18.99	276.91	5.23	-13.76
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906138	0	33	0.0	-19.52	281.86	5.47	-14.05
O=C(C1=CC=CC(Cl)=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906139	0	33	0.0	-18.68	288.43	6.27	-12.41
O=C(C=CC1=CC=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906140	0	34	0.0	-18.85	287.61	5.41	-13.44
COC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1	REAL250004906141	0	37	0.0	-18.72	301.07	5.06	-13.66
O=C(C1=CC=CC=C1F)N1CCCC2(CC2)S1(=O)=O	REAL250004906142	0	33	0.0	-13.38	278.36	4.97	-8.41
O=C(C1=CC=CC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906143	0	33	0.0	-20.57	269.75	5.65	-14.92
O=C(CCC1=CC=CC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906144	0	39	0.0	-10.67	315.53	6.73	-3.94
O=C(C1CCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906145	0	39	0.0	-18.70	296.92	6.14	-12.56
CCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906146	0	38	0.0	-9.38	298.61	5.28	-4.10
O=C(C1=CSC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906147	0	30	0.0	-11.07	262.25	3.99	-7.08
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CO1	REAL250004906148	0	33	0.0	-13.13	274.46	3.89	-9.24
O=C(CC1C=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906149	0	37	0.0	-9.60	289.47	5.46	-4.14
O=C(C1=COC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906150	0	30	0.0	-19.07	252.02	3.80	-15.27
COC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906151	0	37	0.0	-20.39	301.18	5.06	-15.33
N#CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1	REAL250004906152	0	34	0.0	-21.08	292.34	6.14	-14.94
O=C(C1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906153	0	36	0.0	-9.47	274.55	4.83	-4.64
CC1=CC=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906154	0	36	0.0	-12.26	290.11	5.61	-6.65
CC1=CC(C)=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906155	0	39	0.0	-18.10	314.50	7.07	-11.03
O=C(CCC1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906156	0	42	0.0	-9.28	319.83	6.32	-2.96
O=C(C1=CC=CC(F)=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906157	0	33	0.0	-19.29	278.11	5.83	-13.46
O=C(C1=CC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906158	0	30	0.0	-19.58	260.03	4.67	-14.91
CC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906159	0	38	0.0	-8.72	287.31	4.83	-3.89
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=NN1C	REAL250004906160	0	36	0.0	-15.73	294.01	3.22	-12.51
CCCC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NN1	REAL250004906161	0	39	0.0	-18.49	316.00	4.87	-13.62
CCCC1=NNC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906161	1	39	0.0	-17.60	317.87	4.66	-12.94
CCC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1	REAL250004906162	0	39	0.0	-17.57	319.55	7.38	-10.19
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(C)=C1	REAL250004906163	0	39	0.0	-12.37	311.80	6.26	-6.11
O=C(CC1=CC=CC=C1F)N1CCCC2(CC2)S1(=O)=O	REAL250004906164	0	36	0.0	-13.89	299.48	5.94	-7.95
CC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906165	0	36	0.0	-18.49	293.10	6.43	-12.06
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1C	REAL250004906166	0	39	0.0	-18.83	313.71	7.11	-11.72
O=C(CCC1CCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906167	0	45	0.0	-9.20	336.32	6.89	-2.31
CC(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906168	0	38	0.0	-9.36	294.68	5.01	-4.35
CN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906169	0	33	0.0	-13.05	275.15	2.79	-10.26
O=C(C1CC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906170	0	37	0.0	-9.95	283.25	5.45	-4.50
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)O1	REAL250004906171	0	36	0.0	-13.40	296.34	4.72	-8.68
CC1=CC=CC=C1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906172	0	39	0.0	-11.69	310.86	6.41	-5.28
N#CCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906173	0	31	0.0	-15.42	277.99	4.05	-11.37
CN1C=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906174	0	34	0.0	-13.47	271.49	4.53	-8.94
CSC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906175	0	33	0.0	-12.09	272.15	4.11	-7.98
CCSCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906176	0	36	0.0	-10.02	300.31	5.07	-4.95
CCC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906177	0	36	0.0	-17.68	296.29	5.58	-12.10
CN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CC1=O	REAL250004906178	0	36	0.0	-15.35	298.84	3.73	-11.62
O=C(CCC1CCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906179	0	40	0.0	-10.86	311.98	4.03	-6.83
O=C(C1COCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906180	0	35	0.0	-21.44	277.51	2.52	-18.92
CC(F)(F)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906181	0	35	0.0	-11.07	288.23	4.62	-6.45
COCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906182	0	36	0.0	-11.00	289.28	2.79	-8.21
CCOCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906183	0	39	0.0	-10.91	311.14	3.75	-7.16
CC(C)OCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906184	0	39	0.0	-10.38	309.92	3.73	-6.65
CC1=CNC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906185	0	34	0.0	-13.58	279.66	3.58	-10.00
CN1N=CC=C1C=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906186	0	37	0.0	-12.91	306.36	3.86	-9.05
O=C(COCC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906187	0	37	0.0	-12.07	300.36	4.88	-7.19
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1	REAL250004906188	0	36	0.0	-19.27	293.39	6.35	-12.92
O=C(CC1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906189	0	39	0.0	-9.29	297.30	5.57	-3.72
O=C(CC1=CSC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906190	0	33	0.0	-10.65	284.02	4.85	-5.80
CCC(CC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906191	0	38	0.0	-9.60	284.83	4.85	-4.75
CCCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906192	0	41	0.0	-9.36	320.11	6.06	-3.30
CC(=O)NCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906193	0	36	0.0	-16.60	294.90	1.27	-15.33
O=C(CC1CCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906194	0	37	0.0	-11.92	290.21	3.97	-7.95
COCCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906195	0	37	0.0	-11.25	312.32	3.38	-7.87
CCOC1CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906196	0	37	0.0	-23.30	299.46	5.23	-18.07
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906197	0	33	0.0	-18.29	274.80	4.80	-13.49
C=CCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906198	0	34	0.0	-11.30	291.45	4.87	-6.43
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)OC=C1	REAL250004906199	0	33	0.0	-18.75	270.71	4.55	-14.20
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N1C	REAL250004906200	0	37	0.0	-13.50	291.36	5.02	-8.48
COCC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906201	0	37	0.0	-17.86	308.32	3.86	-14.00
O=C(C1=NNC(C2CC2)=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906202	0	37	0.0	-18.53	305.35	4.89	-13.64
O=C(C1=CC(C2CC2)=NN1)N1CCCC2(CC2)S1(=O)=O	REAL250004906202	1	37	0.0	-17.85	304.87	4.63	-13.22
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)N1C	REAL250004906203	0	40	0.0	-15.59	318.12	5.66	-9.93
O=C(CCC1=CC=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906204	0	36	0.0	-11.39	296.27	4.85	-6.54
O=C(CCC1=CC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906205	0	36	0.0	-10.11	305.72	5.80	-4.31
O=C(COC1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906206	0	40	0.0	-12.01	313.27	5.36	-6.65
CCC(=O)NC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906207	0	39	0.0	-13.41	307.88	2.18	-11.23
O=C(CCN1C=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906208	0	36	0.0	-12.98	296.46	3.89	-9.09
CC(=O)N(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906209	0	36	0.0	-18.65	291.11	2.88	-15.77
CC(C)SCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906210	0	36	0.0	-11.11	296.91	4.94	-6.17
CCCCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906211	0	39	0.0	-10.93	321.64	5.89	-5.04
CSCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906212	0	33	0.0	-10.10	278.85	4.19	-5.91
CC(C)(C)SCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906213	0	39	0.0	-11.17	313.51	5.42	-5.75
CC1=NOC(C)=C1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906214	0	38	0.0	-14.20	311.30	4.69	-9.51
O=C(C1CC1(Cl)Cl)N1CCCC2(CC2)S1(=O)=O	REAL250004906215	0	30	0.0	-20.37	276.52	5.45	-14.92
CCC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906216	0	36	0.0	-17.53	305.16	6.36	-11.17
COC1=CC=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906217	0	37	0.0	-14.63	301.66	4.36	-10.27
CCCCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906218	0	44	0.0	-9.27	341.61	6.84	-2.43
CC(C)C1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NN1	REAL250004906219	0	39	0.0	-18.59	313.95	4.69	-13.90
CC(C)C1=NNC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906219	1	39	0.0	-16.78	312.58	4.48	-12.30
CCCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906220	0	36	0.0	-11.01	300.14	5.11	-5.90
CC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906221	0	37	0.0	-17.92	292.79	6.33	-11.59
NC(=O)C1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CN1	REAL250004906222	0	35	0.0	-23.68	292.88	0.40	-23.28
O=C(C=C(C1CC1)C1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906223	0	41	0.0	-17.29	320.35	7.60	-9.69
O=C(C=C1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906224	0	37	0.0	-18.64	290.52	6.23	-12.41
CN1C=C(CCC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906225	0	39	0.0	-14.45	318.34	4.52	-9.93
CCOC(CC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906226	0	39	0.0	-11.97	299.72	4.60	-7.37
CC(C)COC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906227	0	42	0.0	-22.07	328.67	5.66	-16.41
CCCC(C)=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906228	0	39	0.0	-17.29	307.85	6.42	-10.87
CC1=CC=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906229	0	36	0.0	-11.11	306.28	5.82	-5.29
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)SC=C1	REAL250004906230	0	36	0.0	-19.09	298.81	5.98	-13.11
CS(=O)(=O)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906231	0	32	0.0	-20.87	275.64	-0.02	-20.89
CC(OCC1CC1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906232	0	40	0.0	-12.07	314.58	5.52	-6.55
CC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906233	0	39	0.0	-9.05	301.88	5.76	-3.29
CC1CCCCC1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906234	0	45	0.0	-9.06	330.90	6.66	-2.40
CC(C)OCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906235	0	36	0.0	-12.02	288.96	4.04	-7.98
O=C(CC(C1CC1)C1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906236	0	43	0.0	-8.78	333.72	7.23	-1.55
C=CCCOCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906237	0	37	0.0	-11.79	303.00	4.67	-7.12
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(=O)N1	REAL250004906238	0	36	0.0	-23.84	292.89	3.98	-19.86
COCCOCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906239	0	40	0.0	-12.61	323.27	2.25	-10.36
O=C(C1CNC(=O)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906240	0	34	0.0	-12.14	270.63	0.47	-11.67
CC(C)CCOCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906241	0	42	0.0	-11.66	329.26	5.40	-6.26
COCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906242	0	39	0.0	-10.46	310.78	3.57	-6.89
C=CCCOC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906243	0	40	0.0	-22.06	321.38	5.53	-16.53
CC1=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906244	0	32	0.0	-20.77	276.85	3.56	-17.21
O=C(C=CC1=CSC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906245	0	33	0.0	-19.32	291.56	4.39	-14.93
CN1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906246	0	33	0.0	-11.87	266.45	2.83	-9.04
CN1C=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906247	0	36	0.0	-14.23	296.92	3.71	-10.52
CCN1N=C(C)C=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906248	0	39	0.0	-12.26	310.19	4.27	-7.99
CC1=CC=CC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906249	0	39	0.0	-11.62	315.58	6.58	-5.04
O=C(C1CCCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906250	0	42	0.0	-9.61	302.69	6.01	-3.60
COC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906251	0	36	0.0	-11.29	286.93	3.52	-7.77
CC1CCCC(CC(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906252	0	45	0.0	-9.07	334.80	6.81	-2.26
CCCC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906253	0	41	0.0	-9.05	312.07	5.72	-3.33
CC(C)CC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906254	0	44	0.0	-9.03	329.22	6.23	-2.80
CC1=CC=C(F)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906255	0	36	0.0	-13.11	300.11	5.72	-7.39
O=C(C1CCCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906256	0	37	0.0	-17.46	287.74	3.76	-13.70
O=C(C1=CSC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906257	0	29	0.0	-19.30	256.39	3.56	-15.74
O=C(CC1CC2CCC1C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906258	0	43	0.0	-9.34	318.97	6.50	-2.84
O=C(CCCN1C=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906259	0	39	0.0	-15.47	318.03	4.70	-10.77
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=CO1	REAL250004906260	0	32	0.0	-17.70	265.14	2.33	-15.37
CN1C=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1=O	REAL250004906261	0	36	0.0	-21.92	298.05	3.81	-18.11
O=C(C1=COC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906262	0	29	0.0	-19.02	247.47	1.57	-17.45
COC(=O)NCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906263	0	37	0.0	-14.27	305.75	0.66	-13.61
O=C(CC1=CCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906264	0	40	0.0	-10.08	310.02	6.13	-3.95
CC(C)(C)CCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906265	0	44	0.0	-9.29	332.34	6.19	-3.10
CCC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906266	0	44	0.0	-8.84	317.67	5.87	-2.97
COCC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906267	0	36	0.0	-10.61	284.56	2.69	-7.92
C=CCOCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906268	0	34	0.0	-12.16	281.59	3.88	-8.28
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CC=C1F	REAL250004906269	0	36	0.0	-18.56	298.17	6.45	-12.11
O=C(C=CC1CCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906270	0	41	0.0	-20.29	323.13	5.22	-15.07
CC1=NN(C)C=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906271	0	36	0.0	-13.69	297.26	3.29	-10.40
CCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906272	0	36	0.0	-19.76	296.38	4.41	-15.35
COC1=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906273	0	35	0.0	-18.06	293.78	0.39	-17.67
O=C(CC1CCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906274	0	40	0.0	-10.12	305.03	3.81	-6.31
O=C(C1CC2=CC=CC=C21)N1CCCC2(CC2)S1(=O)=O	REAL250004906275	0	37	0.0	-11.72	295.17	6.40	-5.32
CC1CCCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906276	0	42	0.0	-9.57	311.36	6.01	-3.56
O=C(CCC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906277	0	36	0.0	-9.50	287.26	5.28	-4.22
CC(C)C(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906278	0	38	0.0	-9.44	283.96	4.75	-4.69
O=C(C1CCSCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906279	0	37	0.0	-19.71	297.26	5.83	-13.88
CC(C)N1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906280	0	39	0.0	-19.58	313.91	5.49	-14.09
CC1CCC(CC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906281	0	45	0.0	-9.04	334.80	6.81	-2.23
CC(CC1CCCC1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906282	0	45	0.0	-9.43	327.11	7.02	-2.41
O=C(C1CC2CCC1O2)N1CCCC2(CC2)S1(=O)=O	REAL250004906283	0	38	0.0	-10.59	283.70	3.36	-7.23
CCCC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906284	0	38	0.0	-19.54	292.04	5.52	-14.02
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=NN1C	REAL250004906285	0	35	0.0	-17.75	286.16	3.04	-14.71
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CS1	REAL250004906286	0	36	0.0	-21.12	302.87	6.23	-14.89
CC(C)(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906287	0	41	0.0	-9.25	310.84	5.41	-3.84
O=C(C1CC=CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906288	0	34	0.0	-9.59	265.71	4.70	-4.89
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CSC=C1	REAL250004906289	0	36	0.0	-20.57	301.76	6.05	-14.52
O=C(C=CC1CCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906290	0	43	0.0	-18.24	332.07	7.62	-10.62
CSCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906291	0	39	0.0	-10.28	321.85	5.74	-4.54
O=C(CC1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906292	0	37	0.0	-10.98	288.37	2.99	-7.99
CC1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906293	0	42	0.0	-8.87	304.29	5.82	-3.05
O=C(C1CCCCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906294	0	45	0.0	-8.57	304.98	6.15	-2.42
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CO1	REAL250004906295	0	36	0.0	-23.16	295.16	5.78	-17.38
CC1=CC(F)=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906296	0	36	0.0	-20.56	299.96	6.52	-14.04
O=C(CC1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906297	0	36	0.0	-9.46	281.92	5.00	-4.46
CCC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906298	0	41	0.0	-8.69	301.54	5.30	-3.39
CC1=CC=C(C(C)C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906299	0	39	0.0	-24.16	314.56	6.41	-17.75
O=C(CCCC1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906300	0	45	0.0	-9.34	341.32	7.09	-2.25
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CCCC1	REAL250004906301	0	42	0.0	-19.08	314.00	6.60	-12.48
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(F)=C1	REAL250004906302	0	36	0.0	-13.07	299.76	5.65	-7.42
CC1=CSC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906303	0	33	0.0	-18.36	286.47	5.49	-12.87
N#CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906304	0	31	0.0	-18.01	283.37	5.35	-12.66
CC1=CC(C)=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906305	0	36	0.0	-18.06	292.63	5.38	-12.68
O=C(CCC1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906306	0	39	0.0	-9.34	303.74	5.79	-3.55
C=CCOCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906307	0	40	0.0	-11.13	324.04	4.33	-6.80
O=C(C1=COCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906308	0	32	0.0	-19.79	257.01	3.32	-16.47
O=C(CCC(F)(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906309	0	32	0.0	-9.56	273.74	4.10	-5.46
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906310	0	36	0.0	-19.14	284.68	5.70	-13.44
O=C(CC1CCCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906311	0	45	0.0	-9.06	325.64	6.57	-2.49
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CN(C)N=C1	REAL250004906312	0	39	0.0	-26.61	314.64	4.78	-21.83
O=C(CCC1=COC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906313	0	36	0.0	-11.91	296.26	4.69	-7.22
CC1=CC=CN=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906314	0	35	0.0	-16.75	288.82	3.61	-13.14
CC1(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1(C)C	REAL250004906315	0	42	0.0	-9.17	312.14	5.84	-3.33
CCOCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906316	0	36	0.0	-10.35	289.64	2.99	-7.36
O=C(CCC1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906317	0	40	0.0	-11.28	309.56	3.72	-7.56
N#CC1=CSC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906318	0	31	0.0	-21.95	281.01	5.07	-16.88
C=CCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906319	0	36	0.0	-9.56	289.92	5.06	-4.50
CC1=CC=C(CCC(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906320	0	39	0.0	-11.77	318.19	5.67	-6.10
COC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906321	0	36	0.0	-13.58	295.41	3.07	-10.51
O=C(COC1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906322	0	38	0.0	-12.52	304.13	2.74	-9.78
O=C(C1CC12CCCC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906323	0	40	0.0	-19.09	308.80	6.86	-12.23
O=C(C1CC(F)(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906324	0	33	0.0	-9.21	272.06	4.34	-4.87
O=C(C1=CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906325	0	34	0.0	-10.81	271.99	4.70	-6.11
CN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906326	0	34	0.0	-21.11	280.46	5.52	-15.59
O=C(CC1CCCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906327	0	40	0.0	-11.75	308.23	4.82	-6.93
COCC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906328	0	39	0.0	-10.42	305.28	3.41	-7.01
CC(C)N1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906329	0	39	0.0	-11.84	308.52	4.39	-7.45
CC1(C)CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906330	0	45	0.0	-18.49	330.90	7.05	-11.44
O=C(C1CCNC(=O)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906331	0	37	0.0	-14.63	289.48	1.51	-13.12
CC1=NOC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906332	0	37	0.0	-12.45	307.10	2.33	-10.12
CCC1(C)CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906333	0	39	0.0	-9.51	298.38	5.45	-4.06
O=C(C1CC12CCC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906334	0	37	0.0	-18.77	293.56	6.36	-12.41
CCC(CC)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906335	0	41	0.0	-9.20	304.71	5.48	-3.72
CCC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)CC	REAL250004906336	0	39	0.0	-16.99	303.90	6.27	-10.72
CC1=CN=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906337	0	35	0.0	-18.67	286.03	4.43	-14.24
CC1CCC(CC(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906338	0	42	0.0	-9.16	317.86	6.19	-2.97
CC1CCC(=CC(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906339	0	40	0.0	-18.19	310.41	6.84	-11.35
O=C(C1CCSC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906340	0	34	0.0	-10.04	274.22	4.51	-5.53
O=C(CCC1=NN=CN1)N1CCCC2(CC2)S1(=O)=O	REAL250004906341	0	35	0.0	-17.13	289.52	4.14	-12.99
O=C(CCC1=NNC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906341	1	35	0.0	-16.12	290.13	3.75	-12.37
CC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906342	0	36	0.0	-9.64	278.90	4.91	-4.73
CC1=C(C)OC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906343	0	36	0.0	-18.50	294.42	5.41	-13.09
COC(=O)CC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906344	0	38	0.0	-12.75	302.94	4.22	-8.53
C=CCC(CC=C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906345	0	40	0.0	-9.75	312.78	5.91	-3.84
CSC=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906346	0	31	0.0	-17.65	270.68	4.64	-13.01
CCC1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906347	0	40	0.0	-22.97	311.75	5.38	-17.59
CC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1F	REAL250004906348	0	36	0.0	-18.70	300.78	6.54	-12.16
CC1(C)C[C@@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906349	0	36	0.0	-9.52	281.40	4.84	-4.68
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=C1	REAL250004906350	0	35	0.0	-18.72	287.99	5.40	-13.32
CC1=CC=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906351	0	36	0.0	-12.97	296.84	4.87	-8.10
CCCC(C(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906352	0	44	0.0	-8.82	316.89	6.15	-2.67
CC(C)N1C=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906353	0	40	0.0	-13.17	312.40	5.96	-7.21
COC1=NC=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906354	0	36	0.0	-23.80	302.10	2.68	-21.12
CC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CCCCC1	REAL250004906355	0	45	0.0	-8.60	321.95	6.44	-2.16
O=C(CC1=CC=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906356	0	33	0.0	-12.48	274.92	4.05	-8.43
CSC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906357	0	36	0.0	-11.40	294.67	4.74	-6.66
CCCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906358	0	38	0.0	-17.28	312.63	4.21	-13.07
CC1=CC(F)=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906359	0	36	0.0	-10.89	297.75	5.62	-5.27
CCC(SC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906360	0	36	0.0	-21.64	292.05	5.20	-16.44
CC1(OCC(=O)N2CCCC3(CC3)S2(=O)=O)CCC1	REAL250004906361	0	40	0.0	-12.33	311.34	5.10	-7.23
O=C(C1CCCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906362	0	37	0.0	-12.24	282.44	4.28	-7.96
NC(=O)C1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906363	0	34	0.0	-19.53	291.24	0.89	-18.64
CCC(C)OCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906364	0	39	0.0	-11.84	309.73	4.84	-7.00
CC1(C)CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906365	0	36	0.0	-9.43	281.31	4.85	-4.58
O=C(C1CCCCS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906366	0	37	0.0	-10.08	293.90	5.33	-4.75
CC1CCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906367	0	39	0.0	-19.80	299.36	6.09	-13.71
COCCCOCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906368	0	40	0.0	-13.46	323.86	3.17	-10.29
CC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)CCC1=O	REAL250004906369	0	41	0.0	-24.28	316.18	5.73	-18.55
CC(C)(C)OCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906370	0	39	0.0	-12.01	302.99	4.44	-7.57
COCCCC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906371	0	42	0.0	-19.58	325.71	4.58	-15.00
O=C(CCCC(F)(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906372	0	35	0.0	-10.93	295.24	4.88	-6.05
CCCC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)CCC	REAL250004906373	0	45	0.0	-16.64	346.90	7.81	-8.83
CC1CC(=O)CCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906374	0	41	0.0	-12.21	310.10	5.04	-7.17
CSC(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906375	0	39	0.0	-10.21	316.59	5.49	-4.72
C#CCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906376	0	37	0.0	-10.60	304.39	5.80	-4.80
CC1=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(C)=N1	REAL250004906377	0	37	0.0	-13.07	302.36	3.46	-9.61
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)OC=N1	REAL250004906378	0	32	0.0	-18.96	265.58	1.24	-17.72
CC1=NC(C)=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906379	0	35	0.0	-18.24	287.56	1.97	-16.27
CCC1=NN(C)C=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906380	0	39	0.0	-13.80	318.34	4.09	-9.71
O=C(CCC1=CC=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906381	0	38	0.0	-12.40	310.36	4.96	-7.44
CC1(C)CCCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906382	0	45	0.0	-18.80	330.84	7.03	-11.77
COC(=O)N[C@@H](C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906383	0	37	0.0	-12.25	298.15	0.80	-11.45
O=C(CCC1=CC=NC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906384	0	38	0.0	-11.96	310.41	4.96	-7.00
C#CCOCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906385	0	35	0.0	-11.98	295.43	3.53	-8.45
CCC(CC)C(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906386	0	44	0.0	-9.35	317.19	6.03	-3.32
CC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)CCO1	REAL250004906387	0	40	0.0	-20.16	300.40	4.20	-15.96
CC1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906388	0	39	0.0	-19.25	299.33	6.16	-13.09
O=C(C1=CN=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906389	0	31	0.0	-11.77	262.15	2.97	-8.80
O=C(C1CC12CCOC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906390	0	38	0.0	-10.90	297.84	3.63	-7.27
O=C(C1=CCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906391	0	35	0.0	-18.80	273.36	3.44	-15.36
CC#CCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906392	0	37	0.0	-11.69	304.72	5.97	-5.72
O=C(C1C=CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906393	0	37	0.0	-18.56	288.93	6.03	-12.53
NC(=O)C1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CO1	REAL250004906394	0	34	0.0	-25.81	290.41	0.68	-25.13
CC(=O)NCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906395	0	33	0.0	-14.47	272.49	0.56	-13.91
CC1=NSC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906396	0	32	0.0	-10.92	276.21	3.29	-7.63
CCC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NN1C	REAL250004906397	0	39	0.0	-20.35	315.26	5.35	-15.00
CN1CCOCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906398	0	39	0.0	-12.07	296.07	0.73	-11.34
C#CCCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906399	0	40	0.0	-11.09	325.89	6.58	-4.51
CC1CC(C)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906400	0	45	0.0	-18.71	338.61	7.35	-11.36
CC1(C)CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906401	0	42	0.0	-19.42	318.84	6.61	-12.81
CCCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906402	0	39	0.0	-19.43	317.84	5.18	-14.25
COC(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906403	0	39	0.0	-11.13	308.83	3.56	-7.57
C[C@H](C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CC=C1	REAL250004906404	0	39	0.0	-9.59	306.16	6.53	-3.06
C[C@@H](C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CC=C1	REAL250004906405	0	39	0.0	-9.50	306.03	6.52	-2.98
CCC(C)C(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906406	0	41	0.0	-18.78	309.73	6.03	-12.75
CC(C)OCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906407	0	42	0.0	-10.94	331.41	4.50	-6.44
COC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CCC1	REAL250004906408	0	40	0.0	-11.27	308.66	4.92	-6.35
CC1OCCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906409	0	40	0.0	-22.54	302.18	5.02	-17.52
C#CCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906410	0	34	0.0	-11.05	282.89	5.02	-6.03
CC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906411	0	36	0.0	-9.53	285.30	4.96	-4.57
O=C(CCC1=CC=NC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906412	0	37	0.0	-12.63	304.69	4.76	-7.87
CCC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906413	0	38	0.0	-9.11	290.57	4.97	-4.14
CCN1C=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906414	0	39	0.0	-14.11	318.46	4.58	-9.53
CC(C)N1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906415	0	39	0.0	-19.41	315.03	4.92	-14.49
O=C(C=CC1=CC=CN1)N1CCCC2(CC2)S1(=O)=O	REAL250004906416	0	35	0.0	-21.05	290.09	5.13	-15.92
CC(=O)N1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906417	0	37	0.0	-16.10	298.35	2.86	-13.24
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CO1	REAL250004906418	0	33	0.0	-20.32	274.17	4.68	-15.64
O=C(CC1=NNC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906419	0	33	0.0	-15.98	273.15	2.35	-13.63
O=C(CC1=CC=NN1)N1CCCC2(CC2)S1(=O)=O	REAL250004906419	1	33	0.0	-12.84	274.07	2.24	-10.60
CC[C@H]1CC[C@H](C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906420	0	45	0.0	-9.27	332.05	6.74	-2.53
CC(C)C1(C)CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906421	0	42	0.0	-19.07	315.54	6.48	-12.59
COC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NN1C	REAL250004906422	0	37	0.0	-20.62	298.03	2.41	-18.21
CC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)CO1	REAL250004906423	0	37	0.0	-19.43	290.52	3.70	-15.73
CC(C)C(F)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906424	0	35	0.0	-20.83	278.95	5.03	-15.80
CCN1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906425	0	36	0.0	-13.92	290.27	3.48	-10.44
O=C(C1=CCCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906426	0	40	0.0	-10.67	304.95	5.80	-4.87
O=C(CC1=COC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906427	0	33	0.0	-12.26	274.86	3.87	-8.39
O=C(CCN1C=CN=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906428	0	35	0.0	-16.68	290.22	2.67	-14.01
CN1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1=O	REAL250004906429	0	37	0.0	-17.17	289.91	4.02	-13.15
CC1(C)CCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906430	0	42	0.0	-9.09	306.77	5.74	-3.35
CN1N=CC=C1CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906431	0	39	0.0	-13.16	315.69	4.27	-8.89
O=C(N1CCCC2(CC2)S1(=O)=O)C1(F)CCCC1	REAL250004906432	0	36	0.0	-17.21	281.93	5.42	-11.79
CCC1=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CO1	REAL250004906433	0	35	0.0	-17.33	291.02	3.07	-14.26
O=C(CC1C=CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906434	0	40	0.0	-9.51	306.26	6.09	-3.42
CC(=O)CCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906435	0	37	0.0	-15.59	300.31	4.41	-11.18
CC1CCCC1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906436	0	42	0.0	-9.07	311.52	5.98	-3.09
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CC=C1	REAL250004906437	0	39	0.0	-20.55	308.87	6.96	-13.59
O=C(C1=CC=NC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906438	0	31	0.0	-17.21	261.67	4.58	-12.63
CC1=CC(C)=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906439	0	38	0.0	-18.79	309.66	6.00	-12.79
O=C(C1CCC(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906440	0	36	0.0	-10.93	279.27	4.85	-6.08
CC1CC(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906441	0	40	0.0	-22.67	306.92	4.97	-17.70
O=C([C@H]1C[C@@H]1C(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906442	0	33	0.0	-12.24	279.04	4.59	-7.65
CCCCC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906443	0	41	0.0	-19.33	313.54	6.29	-13.04
CN1N=NC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906444	0	32	0.0	-13.46	261.49	1.13	-12.33
O=C(C1CCCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906445	0	40	0.0	-10.24	296.70	3.53	-6.71
COC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906446	0	39	0.0	-11.38	296.39	4.06	-7.32
O=C(C1=NC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906447	0	29	0.0	-17.03	256.81	3.73	-13.30
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C(C#N)O1	REAL250004906448	0	34	0.0	-12.32	295.33	4.40	-7.92
CC(C)(C#N)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906449	0	36	0.0	-10.41	286.60	4.44	-5.97
O=C(C1CCC(F)(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906450	0	36	0.0	-18.74	291.67	5.63	-13.11
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CO1	REAL250004906451	0	36	0.0	-12.96	295.93	4.67	-8.29
O=C(CC1CCCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906452	0	40	0.0	-10.74	304.99	3.82	-6.92
O=C(CCC1=CN=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906453	0	37	0.0	-12.95	304.50	3.10	-9.85
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CN1C	REAL250004906454	0	37	0.0	-14.93	298.37	5.11	-9.82
CC1COCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906455	0	40	0.0	-10.60	299.03	3.57	-7.03
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NS1	REAL250004906456	0	32	0.0	-17.46	277.71	4.57	-12.89
CCC1=CN=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906457	0	38	0.0	-20.51	309.47	5.40	-15.11
O=C(C1=COC(C2CC2)=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906458	0	36	0.0	-16.94	301.00	3.88	-13.06
CC(=O)C1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906459	0	35	0.0	-18.05	297.71	4.69	-13.36
O=C(CCOCC(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906460	0	36	0.0	-13.96	302.65	3.31	-10.65
CC1C(=O)CCC1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906461	0	41	0.0	-11.19	316.05	5.12	-6.07
O=C(CCC(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906462	0	32	0.0	-10.44	268.27	3.99	-6.45
CC=C(CC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906463	0	36	0.0	-18.84	273.68	5.10	-13.74
O=C(CC1OCCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906464	0	38	0.0	-12.78	299.46	3.30	-9.48
O=C(CC1OCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906465	0	35	0.0	-12.45	281.27	2.39	-10.06
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CC=N1	REAL250004906466	0	35	0.0	-19.62	288.49	4.65	-14.97
CN1N=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1C#N	REAL250004906467	0	34	0.0	-12.33	295.64	2.94	-9.39
CN1C=CC(C=CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906468	0	38	0.0	-20.88	313.73	6.95	-13.93
CCC(C)C(OC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906469	0	42	0.0	-11.78	314.72	4.84	-6.94
COC1=CN=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906470	0	35	0.0	-11.58	291.90	1.19	-10.39
O=C(C[C@H]1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906471	0	37	0.0	-10.81	288.25	3.06	-7.75
O=C(C1=C(Cl)OC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906472	0	30	0.0	-11.91	270.40	3.69	-8.22
CCC(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906473	0	41	0.0	-9.35	312.91	5.66	-3.69
O=C(C1=C2CCCC2=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906474	0	37	0.0	-19.11	298.00	5.93	-13.18
CCC1OCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906475	0	40	0.0	-9.50	306.34	3.86	-5.64
CN1C(=O)CCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906476	0	37	0.0	-15.79	294.93	3.36	-12.43
CC1(C)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906477	0	39	0.0	-9.51	297.30	5.42	-4.09
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CS1	REAL250004906478	0	33	0.0	-18.02	283.35	5.53	-12.49
CC1=COC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1C	REAL250004906479	0	36	0.0	-18.41	290.91	5.19	-13.22
O=C(COC(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906480	0	30	0.0	-12.79	258.43	2.69	-10.10
CCCC1=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CO1	REAL250004906481	0	38	0.0	-16.93	312.52	3.84	-13.09
CN1N=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906482	0	32	0.0	-18.30	269.16	2.44	-15.86
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CS1	REAL250004906483	0	33	0.0	-11.68	282.15	4.71	-6.97
CN1N=CC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906484	0	38	0.0	-13.84	312.38	2.90	-10.94
O=C(CC1CCC2CC21)N1CCCC2(CC2)S1(=O)=O	REAL250004906485	0	40	0.0	-9.29	305.72	6.26	-3.03
O=C(CCC1=CN=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906486	0	37	0.0	-12.21	305.10	4.73	-7.48
CC[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906487	0	36	0.0	-9.88	287.68	5.04	-4.84
O=C(C1CC1(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906488	0	30	0.0	-23.26	257.86	4.61	-18.65
O=C(CCCC(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906489	0	41	0.0	-15.14	331.37	5.99	-9.15
O=C(CSC(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906490	0	30	0.0	-11.58	270.33	3.82	-7.76
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906491	0	42	0.0	-18.65	327.68	7.22	-11.43
CC1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1C	REAL250004906492	0	45	0.0	-9.13	321.28	6.23	-2.90
C=C[C@@H]1OCC[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906493	0	38	0.0	-9.88	298.21	3.61	-6.27
CC(C)CCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906494	0	41	0.0	-9.32	316.18	5.78	-3.54
CCCC1CCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906495	0	45	0.0	-20.00	341.08	7.57	-12.43
N#CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CS1	REAL250004906496	0	31	0.0	-21.19	282.54	5.30	-15.89
O=C(C1=NSC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906497	0	29	0.0	-17.26	255.19	3.79	-13.47
CCC1CCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906498	0	42	0.0	-19.94	319.58	6.78	-13.16
C#CCOC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906499	0	35	0.0	-25.27	292.85	4.71	-20.56
CCC(C)=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906500	0	36	0.0	-17.58	286.35	5.64	-11.94
O=C(C=CC1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906501	0	38	0.0	-21.85	304.85	4.38	-17.47
O=C(C1=NN2CCCC2=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906502	0	37	0.0	-21.56	298.12	4.93	-16.63
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C(C#N)N1	REAL250004906503	0	35	0.0	-14.25	299.46	3.79	-10.46
O=C(C1=C2CCCN2N=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906504	0	37	0.0	-20.71	299.07	4.33	-16.38
O=C(CSC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906505	0	34	0.0	-11.21	289.21	5.14	-6.07
CN1C=CC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906506	0	39	0.0	-14.71	318.34	4.43	-10.28
CC1=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)C=NN1C	REAL250004906507	0	39	0.0	-15.55	315.36	4.16	-11.39
O=C([C@H]1C[C@@H]1C1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906508	0	37	0.0	-10.27	298.08	5.91	-4.36
CCN1N=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906509	0	35	0.0	-17.85	291.04	3.30	-14.55
CNC(=O)NCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906510	0	38	0.0	-17.26	309.77	-0.08	-17.34
CCC1CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906511	0	36	0.0	-9.34	281.98	5.08	-4.26
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C(C)(F)F	REAL250004906512	0	35	0.0	-25.19	281.76	4.92	-20.27
CCN1N=NC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906513	0	35	0.0	-13.22	283.27	1.99	-11.23
N#CCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906514	0	33	0.0	-14.78	276.47	4.23	-10.55
CCN1N=C(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906515	0	38	0.0	-17.60	309.42	3.81	-13.79
O=C(C1CC2CCC1CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906516	0	43	0.0	-19.11	310.67	6.80	-12.31
N#CC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906517	0	34	0.0	-16.39	282.14	4.56	-11.83
CC1=CSC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906518	0	33	0.0	-19.48	281.66	5.34	-14.14
CCCC(OC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906519	0	39	0.0	-11.35	303.24	4.60	-6.75
CN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906520	0	33	0.0	-21.48	274.28	4.10	-17.38
O=C(C1=C(C2CC2)OC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906521	0	36	0.0	-18.27	296.99	3.91	-14.36
O=C(C1=C(F)C=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906522	0	30	0.0	-24.72	265.28	4.70	-20.02
COCC(C)C(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906523	0	42	0.0	-20.90	324.44	4.49	-16.41
CCC[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906524	0	39	0.0	-19.38	310.63	6.67	-12.71
O=C(C1=CN=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906525	0	29	0.0	-20.88	254.75	2.84	-18.04
CC1=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)O1	REAL250004906526	0	35	0.0	-17.27	287.46	3.03	-14.24
O=C(CCCC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906527	0	39	0.0	-9.48	308.72	6.06	-3.42
O=C(CCC1=NC=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906528	0	37	0.0	-14.50	305.49	3.93	-10.57
CC(C)N1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906529	0	38	0.0	-16.89	310.00	4.00	-12.89
CC(C)(CC(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906530	0	42	0.0	-8.60	311.05	6.08	-2.52
CCC1=NC(C)=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906531	0	38	0.0	-17.25	308.72	2.75	-14.50
O=C(C1=C(C2CC2)N=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906532	0	36	0.0	-19.01	296.88	2.91	-16.10
O=C(N1CCCC2(CC2)S1(=O)=O)C1(F)CCCCC1	REAL250004906533	0	39	0.0	-17.31	294.98	5.88	-11.43
N#CC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906534	0	33	0.0	-18.14	287.49	5.04	-13.10
O=C(C1CCCSC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906535	0	37	0.0	-17.56	296.88	5.80	-11.76
O=C(C1=NN2CCOC2=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906536	0	35	0.0	-20.68	289.01	2.03	-18.65
CC1CC1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906537	0	36	0.0	-9.71	286.43	5.16	-4.55
CN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906538	0	32	0.0	-18.30	269.64	2.61	-15.69
CN1C=NC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906539	0	33	0.0	-15.42	266.61	3.91	-11.51
CC1=CC=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906540	0	38	0.0	-13.40	310.57	4.74	-8.66
O=C(N1CCCC2(CC2)S1(=O)=O)C1(F)CCOC1	REAL250004906541	0	34	0.0	-17.15	271.97	2.90	-14.25
O=C(N1CCCC2(CC2)S1(=O)=O)C1(CCF)CC1	REAL250004906542	0	36	0.0	-10.39	286.34	5.05	-5.34
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CN1C	REAL250004906543	0	40	0.0	-21.50	318.17	6.56	-14.94
CC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CCCC1	REAL250004906544	0	42	0.0	-8.73	311.87	6.03	-2.70
N#CCCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906545	0	39	0.0	-15.39	319.46	5.80	-9.59
CCOC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906546	0	40	0.0	-10.74	312.22	4.24	-6.50
O=C(CC1CC2CCC1O2)N1CCCC2(CC2)S1(=O)=O	REAL250004906547	0	41	0.0	-10.33	311.91	4.13	-6.20
CC1(C)CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906548	0	43	0.0	-10.06	324.63	6.17	-3.89
CC1CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906549	0	40	0.0	-10.52	308.75	5.91	-4.61
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906550	0	34	0.0	-17.31	282.64	3.99	-13.32
O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCCC2(CC2)S1(=O)=O	REAL250004906551	0	38	0.0	-12.03	286.44	3.41	-8.62
CC(C)CCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906552	0	44	0.0	-9.32	337.68	6.57	-2.75
O=C(C1C[C@H]2CC(=O)[C@@H]1C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906553	0	39	0.0	-30.93	297.87	6.41	-24.52
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CCC1	REAL250004906554	0	39	0.0	-19.21	300.40	6.15	-13.06
CCC(CC(F)F)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906555	0	38	0.0	-10.25	295.59	4.94	-5.31
CCC(C)(C)OCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906556	0	42	0.0	-12.03	319.80	5.10	-6.93
CC(C)(C)C1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906557	0	45	0.0	-9.40	331.42	6.36	-3.04
CC1=CN(C)N=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906558	0	36	0.0	-21.18	292.66	4.68	-16.50
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N(C)N=C1	REAL250004906559	0	36	0.0	-13.85	296.77	3.48	-10.37
COCC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906560	0	42	0.0	-9.72	318.92	4.03	-5.69
O=C(C1CCC(F)CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906561	0	39	0.0	-11.03	297.83	5.50	-5.53
CCC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906562	0	38	0.0	-18.45	308.89	6.14	-12.31
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=C1C	REAL250004906563	0	38	0.0	-18.77	305.20	5.89	-12.88
O=C(CC1CC(F)(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906564	0	36	0.0	-10.53	295.27	5.18	-5.35
COC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=NN1C	REAL250004906565	0	37	0.0	-15.55	308.77	1.61	-13.94
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCCC2(CC2)S1(=O)=O	REAL250004906566	0	32	0.0	-21.03	274.93	4.84	-16.19
O=C(C1CC2C=CC1C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906567	0	38	0.0	-18.00	293.02	6.39	-11.61
COC(CC(C)C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906568	0	42	0.0	-20.81	324.90	5.32	-15.49
O=C(C1CCC2CC2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906569	0	40	0.0	-9.08	294.69	5.98	-3.10
O=C(C1CC12CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906570	0	34	0.0	-10.75	276.95	5.11	-5.64
CC1=C(F)C=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906571	0	36	0.0	-11.06	295.84	5.63	-5.43
CC(CC(=O)N1CCCC2(CC2)S1(=O)=O)N1C=CC=N1	REAL250004906572	0	39	0.0	-13.92	311.06	4.37	-9.55
CC1CCCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906573	0	42	0.0	-9.03	306.81	5.94	-3.09
O=C(C1CCCC(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906574	0	39	0.0	-20.39	303.17	6.24	-14.15
CC1=C(C)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906575	0	43	0.0	-18.29	323.88	7.11	-11.18
O=C(C1CC2(CCC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906576	0	40	0.0	-9.51	305.86	6.17	-3.34
COC1=CC=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906577	0	36	0.0	-20.81	296.30	4.09	-16.72
CCN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906578	0	36	0.0	-20.93	295.59	4.95	-15.98
O=C(C=CC1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906579	0	40	0.0	-18.41	314.29	7.00	-11.41
O=C(C1CCC(=O)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906580	0	35	0.0	-11.97	277.31	3.92	-8.05
COCC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906581	0	40	0.0	-11.14	317.31	4.06	-7.08
CN1C=CC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906582	0	36	0.0	-16.15	296.20	3.68	-12.47
C=CCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906583	0	36	0.0	-17.62	303.93	4.00	-13.62
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906584	0	45	0.0	-18.59	345.40	7.64	-10.95
COC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906585	0	34	0.0	-17.39	285.86	4.30	-13.09
N#CCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906586	0	36	0.0	-14.09	297.96	5.01	-9.08
CC(=CC1=CC=CO1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906587	0	37	0.0	-18.09	297.40	5.88	-12.21
C[C@H]1CC[C@H](C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906588	0	42	0.0	-9.21	311.04	5.96	-3.25
CC(C)C1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CN1	REAL250004906589	0	40	0.0	-14.27	320.30	4.83	-9.44
O=C([C@@H]1C[C@H]1C1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906590	0	40	0.0	-18.97	315.71	7.24	-11.73
O=C([C@@H]1C[C@@H]2C=C[C@H]1CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906591	0	41	0.0	-20.87	308.38	6.81	-14.06
CC(CC(=O)N1CCCC2(CC2)S1(=O)=O)N1C=CN=C1	REAL250004906592	0	39	0.0	-12.29	311.63	5.85	-6.44
CCN1C=CC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906593	0	39	0.0	-15.95	317.73	4.54	-11.41
O=C(N1CCCC2(CC2)S1(=O)=O)[C@]12C[C@H]1COC2	REAL250004906594	0	35	0.0	-21.68	282.29	3.58	-18.10
O=C(C1CC1C1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906595	0	43	0.0	-10.24	330.35	6.92	-3.32
CC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)C(C)(C)C	REAL250004906596	0	42	0.0	-17.18	319.22	6.54	-10.64
CN1C=C(C=CC(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906597	0	36	0.0	-22.29	305.73	3.76	-18.53
O=C(C1CC2CC2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906598	0	37	0.0	-18.93	289.58	6.30	-12.63
CC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CO1	REAL250004906599	0	37	0.0	-12.53	303.26	5.02	-7.51
O=C(C1CCCC2CC21)N1CCCC2(CC2)S1(=O)=O	REAL250004906600	0	40	0.0	-9.71	297.41	5.98	-3.73
O=C(C1=CC=C(CF)C=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906601	0	36	0.0	-19.79	299.77	6.58	-13.21
O=C(CCC1CC1(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906602	0	36	0.0	-11.06	299.28	5.42	-5.64
CC1=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)OC=C1	REAL250004906603	0	36	0.0	-12.73	295.47	4.69	-8.04
O=C(C1=CN=C2CCCN12)N1CCCC2(CC2)S1(=O)=O	REAL250004906604	0	37	0.0	-17.91	298.49	4.40	-13.51
CC1=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(N)=N1	REAL250004906605	0	36	0.0	-13.37	297.17	1.74	-11.63
CC(CC1=CC=CO1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906606	0	39	0.0	-18.60	314.23	6.02	-12.58
CC1(C)CCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906607	0	39	0.0	-19.21	296.20	5.75	-13.46
CC[C@@H]1CCO[C@@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906608	0	40	0.0	-23.63	302.49	5.18	-18.45
O=C(C1=CN(C2CC2)N=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906609	0	36	0.0	-16.86	299.13	4.15	-12.71
O=C(COCC(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906610	0	33	0.0	-16.39	281.70	3.61	-12.78
CCCC=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906611	0	36	0.0	-18.57	291.25	5.87	-12.70
O=C(C1=NC=CC=C1F)N1CCCC2(CC2)S1(=O)=O	REAL250004906612	0	32	0.0	-23.67	271.03	4.81	-18.86
CC1=COC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906613	0	33	0.0	-12.66	275.78	3.85	-8.81
COCC(OC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906614	0	37	0.0	-12.41	291.66	2.45	-9.96
CC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CO1	REAL250004906615	0	39	0.0	-11.19	312.95	5.41	-5.78
CCCC(OCC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906616	0	42	0.0	-11.98	321.22	5.36	-6.62
COC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906617	0	37	0.0	-11.20	290.43	3.31	-7.89
CCOC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906618	0	40	0.0	-21.46	312.83	5.71	-15.75
O=C(C=CC1=CC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906619	0	34	0.0	-18.22	295.23	6.31	-11.91
O=C(C1=CN(C2CC2)N=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906620	0	37	0.0	-18.98	303.57	5.03	-13.95
O=C(CC1=CSC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906621	0	32	0.0	-13.00	277.65	3.09	-9.91
O=C([C@@H]1COC(=O)N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906622	0	32	0.0	-15.42	262.87	-0.41	-15.83
O=C(C1CCCC2(CC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906623	0	43	0.0	-19.02	327.94	7.39	-11.63
CCCN1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906624	0	39	0.0	-11.53	309.59	4.46	-7.07
CC1=CN=CN1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906625	0	36	0.0	-14.31	295.92	5.42	-8.89
COC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CCC1	REAL250004906626	0	40	0.0	-10.86	303.76	4.64	-6.22
O=C([C@H]1[C@@H]2COC[C@@H]21)N1CCCC2(CC2)S1(=O)=O	REAL250004906627	0	35	0.0	-11.87	280.09	3.01	-8.86
O=C([C@H]1C[C@H]2C[C@H]2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906628	0	37	0.0	-9.93	284.39	5.66	-4.27
O=C(C1CCC2(CC2)CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906629	0	43	0.0	-18.85	328.57	7.44	-11.41
O=C(C1CC2(CC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906630	0	37	0.0	-9.56	289.37	5.71	-3.85
CN1C=C(CCC(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906631	0	38	0.0	-17.15	312.31	3.21	-13.94
CC1=CC=NN1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906632	0	36	0.0	-14.16	296.15	3.75	-10.41
CC1=NOC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906633	0	32	0.0	-19.14	269.95	3.99	-15.15
CCC1=NOC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906634	0	35	0.0	-11.50	291.85	3.92	-7.58
O=C([C@@H]1C[C@H]1C1=CC=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906635	0	37	0.0	-12.13	306.78	5.42	-6.71
CCC(NC(C)=O)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906636	0	39	0.0	-17.16	305.01	2.56	-14.60
O=C([C@H]1CCC(=O)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906637	0	33	0.0	-27.95	271.99	4.48	-23.47
CN1C(=O)OCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906638	0	35	0.0	-15.03	281.19	2.20	-12.83
CC1=CC(C)=C(C(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906639	0	36	0.0	-18.96	298.71	6.02	-12.94
O=C(C1CC(C2CC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906640	0	40	0.0	-9.65	310.86	6.43	-3.22
CC1C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1C1CC1	REAL250004906641	0	40	0.0	-8.92	311.15	6.51	-2.41
O=C(C1CCCC12CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906642	0	40	0.0	-9.77	303.31	6.07	-3.70
O=C(C1=CC=CN=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906643	0	31	0.0	-17.70	261.00	3.39	-14.31
CC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C(C)O1	REAL250004906644	0	40	0.0	-9.71	304.64	3.80	-5.91
O=C(C1CC2CC1C1CC12)N1CCCC2(CC2)S1(=O)=O	REAL250004906645	0	41	0.0	-9.48	291.78	6.07	-3.41
CCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(C)=N1	REAL250004906646	0	39	0.0	-13.46	317.63	4.15	-9.31
COCC=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906647	0	34	0.0	-20.78	282.02	3.37	-17.41
CC1=CN=C(F)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906648	0	35	0.0	-13.75	295.02	3.81	-9.94
CC1=CC(F)=NC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906649	0	35	0.0	-13.21	291.97	3.67	-9.54
N#CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CO1	REAL250004906650	0	31	0.0	-21.05	273.13	4.37	-16.68
CC1=CON=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906651	0	32	0.0	-18.14	266.15	4.18	-13.96
CC1CC1C1CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906652	0	40	0.0	-19.74	318.71	7.31	-12.43
CCN1N=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1C	REAL250004906653	0	39	0.0	-15.51	315.82	4.09	-11.42
O=C([C@@H]1OC[C@@H]2CCC[C@@H]21)N1CCCC2(CC2)S1(=O)=O	REAL250004906654	0	41	0.0	-11.55	299.27	5.44	-6.11
CN1N=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906655	0	31	0.0	-18.92	264.05	1.98	-16.94
O=C(C1=CN=C(C2CC2)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906656	0	36	0.0	-14.10	301.76	3.17	-10.93
CC1=NC=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906657	0	35	0.0	-14.32	291.58	1.52	-12.80
CC1=COC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906658	0	33	0.0	-18.77	274.71	4.66	-14.11
O=C(CC1CCNC1=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906659	0	37	0.0	-18.70	293.11	2.54	-16.16
CN1C(=O)NCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906660	0	36	0.0	-30.58	292.40	1.41	-29.17
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)NC=N1	REAL250004906661	0	33	0.0	-15.52	273.99	3.03	-12.49
CN1C=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CC1=O	REAL250004906662	0	35	0.0	-26.82	291.19	5.13	-21.69
CCCC(CC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906663	0	41	0.0	-9.62	306.10	5.62	-4.00
O=C(C1C2(CC2)C12CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906664	0	38	0.0	-11.47	309.44	6.58	-4.89
O=C(C1CCC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906665	0	40	0.0	-9.44	300.02	5.91	-3.53
CCN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1C	REAL250004906666	0	40	0.0	-21.22	318.74	6.73	-14.49
O=C(C[C@@H]1C[C@H]1C1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906667	0	40	0.0	-9.79	318.62	6.74	-3.05
C=CC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906668	0	39	0.0	-8.74	295.97	5.23	-3.51
O=C(COC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906669	0	34	0.0	-12.37	279.04	4.08	-8.29
CC1COC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906670	0	37	0.0	-23.66	289.54	4.37	-19.29
C=C1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906671	0	40	0.0	-19.00	309.66	6.58	-12.42
O=C(C1CCC=CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906672	0	43	0.0	-17.28	316.40	7.01	-10.27
O=C(C1=CC=NN1C1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906673	0	37	0.0	-12.37	297.81	4.49	-7.88
CC1=CN=C(F)C=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906674	0	35	0.0	-13.80	292.00	3.77	-10.03
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CCCO1	REAL250004906675	0	40	0.0	-22.58	309.04	4.37	-18.21
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906676	0	36	0.0	-14.47	299.36	4.22	-10.25
C[C@@H]1CC=CC[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906677	0	40	0.0	-9.68	302.39	5.88	-3.80
C#CCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906678	0	32	0.0	-12.65	284.42	4.83	-7.82
O=C(C1=NC=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906679	0	31	0.0	-23.81	263.52	3.64	-20.17
O=C(C1C2CCC(=O)C21)N1CCCC2(CC2)S1(=O)=O	REAL250004906680	0	36	0.0	-20.50	292.06	5.42	-15.08
COC1=NN(C)C=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906681	0	37	0.0	-15.91	308.54	0.74	-15.17
CCOC1C(C)C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906682	0	40	0.0	-16.25	317.88	4.94	-11.31
CN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N(C)C1=O	REAL250004906683	0	37	0.0	-16.84	307.09	4.05	-12.79
O=C(CC1=CON=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906684	0	32	0.0	-13.42	269.15	3.31	-10.11
O=C(CCN1C=NN=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906685	0	34	0.0	-16.54	285.05	3.08	-13.46
CN1C=NC(C=CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906686	0	37	0.0	-21.64	309.52	6.66	-14.98
O=C(CC1CC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906687	0	40	0.0	-9.45	306.11	6.09	-3.36
O=C(C1CC[C@@H]2C[C@@H]2CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906688	0	43	0.0	-8.57	306.93	6.34	-2.23
CC1=CC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=NO1	REAL250004906689	0	35	0.0	-16.02	290.19	4.10	-11.92
CC1=NOC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906690	0	35	0.0	-14.16	290.96	4.11	-10.05
C=CC(CC)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906691	0	39	0.0	-9.09	305.66	5.53	-3.56
CC1=CC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=NO1	REAL250004906692	0	38	0.0	-13.31	312.43	4.85	-8.46
CC[C@@H]1OCC[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906693	0	40	0.0	-10.37	304.92	3.81	-6.56
COC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NC=N1	REAL250004906694	0	35	0.0	-17.72	294.04	3.05	-14.67
COC1=NC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906695	0	35	0.0	-16.32	293.88	1.69	-14.63
CC(C)(CC(=O)N1CCCC2(CC2)S1(=O)=O)C(F)F	REAL250004906696	0	38	0.0	-10.24	297.29	5.00	-5.24
CN1C(=O)CC[C@@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906697	0	37	0.0	-29.42	298.28	3.95	-25.47
O=C(C1=CC=C(F)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906698	0	30	0.0	-14.66	259.31	4.10	-10.56
O=C(C1CCCCC1F)N1CCCC2(CC2)S1(=O)=O	REAL250004906699	0	39	0.0	-11.52	299.07	5.53	-5.99
CC1=CN=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(C)=C1	REAL250004906700	0	38	0.0	-17.11	308.95	4.44	-12.67
CC1=CN=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1C	REAL250004906701	0	38	0.0	-18.84	305.14	5.95	-12.89
C=CCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906702	0	37	0.0	-19.55	309.18	4.96	-14.59
CN1C=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906703	0	35	0.0	-18.80	290.20	2.46	-16.34
CC1=NOC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906704	0	38	0.0	-12.11	312.45	4.90	-7.21
CC1(C)C(CC(=O)N2CCCC3(CC3)S2(=O)=O)C1(C)C	REAL250004906705	0	45	0.0	-9.83	336.95	6.57	-3.26
C[C@@H](C(=O)N1CCCC2(CC2)S1(=O)=O)N1C=NN=N1	REAL250004906706	0	34	0.0	-27.86	280.65	3.39	-24.47
CNC(=O)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906707	0	36	0.0	-15.23	293.73	1.27	-13.96
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=C1F	REAL250004906708	0	35	0.0	-16.18	293.34	5.33	-10.85
O=C([C@@H]1[C@H]2CCCO[C@H]21)N1CCCC2(CC2)S1(=O)=O	REAL250004906709	0	38	0.0	-17.69	297.80	4.51	-13.18
CC1(C)CC1CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906710	0	42	0.0	-9.41	327.25	6.42	-2.99
COC1CCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906711	0	40	0.0	-11.41	304.88	5.35	-6.06
O=C(C1CC2CCCC21)N1CCCC2(CC2)S1(=O)=O	REAL250004906712	0	40	0.0	-9.09	294.79	6.05	-3.04
O=C(C1CCC2CC2CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906713	0	43	0.0	-18.68	311.39	6.99	-11.69
O=C(CC1CCC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906714	0	43	0.0	-8.98	320.02	6.59	-2.39
O=C(C1=CCCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906715	0	38	0.0	-9.85	283.27	3.56	-6.29
CC1(C)CCC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906716	0	43	0.0	-17.90	318.02	6.76	-11.14
O=C(C=CC1=CC=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906717	0	36	0.0	-19.92	299.89	5.46	-14.46
O=C(C1=CC=C(C2CC2)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906718	0	37	0.0	-17.44	306.29	6.41	-11.03
CC1(CCC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906719	0	39	0.0	-9.35	303.62	5.64	-3.71
O=C(C1CCC1F)N1CCCC2(CC2)S1(=O)=O	REAL250004906720	0	33	0.0	-11.25	263.65	4.41	-6.84
O=C([C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906721	0	41	0.0	-10.06	309.47	6.41	-3.65
CC1CC2CC2CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906722	0	43	0.0	-19.12	308.66	6.75	-12.37
CN1C=CC(=O)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906723	0	36	0.0	-26.85	295.98	5.05	-21.80
O=C(C=CC1=CC=CC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906724	0	37	0.0	-19.45	305.01	7.22	-12.23
O=C([C@@H]1C[C@@H]2CCCC[C@H]12)N1CCCC2(CC2)S1(=O)=O	REAL250004906725	0	43	0.0	-9.13	311.58	6.53	-2.60
CC1=NOC=C1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906726	0	35	0.0	-13.81	290.16	3.88	-9.93
COC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906727	0	37	0.0	-11.22	294.85	3.19	-8.03
O=C(CC1CCC2CC2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906728	0	43	0.0	-9.08	321.71	6.81	-2.27
CC1=NSC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906729	0	32	0.0	-18.10	276.39	3.95	-14.15
O=C([C@@H]1C[C@H]1CF)N1CCCC2(CC2)S1(=O)=O	REAL250004906730	0	33	0.0	-12.16	272.93	4.41	-7.75
O=C([C@@H]1C[C@H]1C1CCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906731	0	41	0.0	-21.21	324.37	5.44	-15.77
CC1=CSC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906732	0	36	0.0	-10.89	306.04	5.70	-5.19
O=C(C1CC=CCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906733	0	35	0.0	-21.58	278.59	4.40	-17.18
O=C(CC1CC(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906734	0	36	0.0	-11.62	288.65	5.09	-6.53
O=C(C=CC1=NC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906735	0	33	0.0	-17.25	292.64	4.55	-12.70
C=C(C)CCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906736	0	39	0.0	-9.62	311.57	5.73	-3.89
N#C[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906737	0	31	0.0	-12.50	265.56	4.04	-8.46
CN(C)C(=O)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906738	0	39	0.0	-15.10	311.12	3.22	-11.88
O=C(CCC[N+](=O)[O-])N1CCCC2(CC2)S1(=O)=O	REAL250004906739	0	34	0.0	-13.32	284.71	4.12	-9.20
N#C[C@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906740	0	31	0.0	-16.15	261.69	3.97	-12.18
C=C(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906741	0	36	0.0	-9.62	289.77	4.93	-4.69
CCC(C(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906742	0	41	0.0	-9.61	295.60	5.29	-4.32
N#CC1=CN(CC(=O)N2CCCC3(CC3)S2(=O)=O)N=C1	REAL250004906743	0	34	0.0	-15.38	295.65	3.73	-11.65
CC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906744	0	39	0.0	-17.45	303.18	6.12	-11.33
O=C(CCC1=CON=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906745	0	35	0.0	-12.84	290.50	4.13	-8.71
O=C(C1C2CCOCC21)N1CCCC2(CC2)S1(=O)=O	REAL250004906746	0	38	0.0	-11.94	288.03	5.04	-6.90
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C(C)O1	REAL250004906747	0	39	0.0	-19.09	317.14	6.24	-12.85
CCC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)O1	REAL250004906748	0	39	0.0	-13.12	317.82	5.50	-7.62
CC1OCCC1(F)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906749	0	37	0.0	-9.73	275.95	3.55	-6.18
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)OC=N1	REAL250004906750	0	35	0.0	-18.82	287.17	1.97	-16.85
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=CS1	REAL250004906751	0	32	0.0	-18.38	273.50	4.23	-14.15
CSC(C(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906752	0	39	0.0	-21.41	300.62	5.46	-15.95
O=C(C1CC(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906753	0	33	0.0	-9.82	265.37	4.29	-5.53
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CC(C)=N1	REAL250004906754	0	38	0.0	-20.43	307.99	5.11	-15.32
CCC1=CNC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906755	0	37	0.0	-24.65	300.59	5.12	-19.53
O=C([C@@H]1CC[C@H]2C[C@@H]1CO2)N1CCCC2(CC2)S1(=O)=O	REAL250004906756	0	41	0.0	-21.96	303.10	4.52	-17.44
CCC(CCOC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906757	0	42	0.0	-10.87	317.22	3.76	-7.11
CN1N=CC=C1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906758	0	36	0.0	-13.92	294.34	3.41	-10.51
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)CCO1	REAL250004906759	0	35	0.0	-18.72	273.95	4.00	-14.72
CCCN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906760	0	39	0.0	-20.40	317.09	5.70	-14.70
C[C@H](CC(F)(F)F)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906761	0	35	0.0	-16.60	290.19	5.24	-11.36
CCN1C=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906762	0	37	0.0	-13.33	293.36	5.41	-7.92
NC(=O)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906763	0	33	0.0	-15.04	271.80	-0.22	-15.26
CC1CC(=O)NC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906764	0	37	0.0	-27.14	297.54	2.12	-25.02
O=C(C1CC2(C1)CCOC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906765	0	41	0.0	-10.32	312.84	4.16	-6.16
CCC1(CC)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906766	0	45	0.0	-9.32	331.40	6.58	-2.74
O=C(CN1N=CN=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906767	0	31	0.0	-14.67	264.44	2.02	-12.65
CC1(C)[C@@H]2C[C@@H](C(=O)N3CCCC4(CC4)S3(=O)=O)C[C@@H]21	REAL250004906768	0	43	0.0	-9.61	316.82	6.46	-3.15
CC(C)=CCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906769	0	39	0.0	-9.69	307.40	5.69	-4.00
COC1=CC=NC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906770	0	36	0.0	-21.03	298.30	3.49	-17.54
CC(=O)OCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906771	0	38	0.0	-13.54	312.64	4.69	-8.85
CCCC(CC)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906772	0	44	0.0	-9.12	326.18	6.23	-2.89
O=C(C1C(F)(F)C12CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906773	0	34	0.0	-10.86	289.82	5.28	-5.58
COCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)OC=C1	REAL250004906774	0	37	0.0	-18.77	305.16	3.74	-15.03
COC1=CN=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906775	0	36	0.0	-19.88	294.14	3.04	-16.84
O=C(C=CC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906776	0	34	0.0	-19.20	280.87	5.89	-13.31
O=C(C[C@H]1COC(=O)N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906777	0	35	0.0	-15.21	285.72	0.29	-14.92
CC1=CNC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906778	0	39	0.0	-14.24	316.83	4.01	-10.23
CN1N=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1F	REAL250004906779	0	33	0.0	-18.05	280.75	4.04	-14.01
CC1(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1(F)F	REAL250004906780	0	36	0.0	-16.78	292.66	5.64	-11.14
O=C(C(F)CC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906781	0	36	0.0	-19.69	294.33	6.10	-13.59
O=C(C1COC(=O)N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906782	0	32	0.0	-29.39	267.63	0.24	-29.15
O=C([C@H]1COC(=O)N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906783	0	32	0.0	-15.36	262.27	-0.36	-15.72
CCC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906784	0	42	0.0	-9.18	321.78	6.43	-2.75
CC(=CC1CC1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906785	0	37	0.0	-10.27	297.03	5.59	-4.68
O=C(C1CC2(CC(=O)N2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906786	0	38	0.0	-13.74	304.48	0.84	-12.90
O=C(CCOC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906787	0	37	0.0	-10.59	299.89	3.76	-6.83
COCN1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906788	0	37	0.0	-16.99	309.04	1.61	-15.38
O=C(C=CC1=CC=NC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906789	0	35	0.0	-18.73	297.38	5.51	-13.22
N#C[C@@]1(O)C[C@H](C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906790	0	35	0.0	-11.49	289.31	1.14	-10.35
O=C(C1CC2(C1)CCCO2)N1CCCC2(CC2)S1(=O)=O	REAL250004906791	0	41	0.0	-12.43	311.98	5.24	-7.19
CCSC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906792	0	36	0.0	-21.83	296.82	5.54	-16.29
O=C(CC1COCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906793	0	38	0.0	-12.04	299.11	2.89	-9.15
CCC1(C)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906794	0	42	0.0	-9.40	314.25	6.01	-3.39
CC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C(F)F	REAL250004906795	0	35	0.0	-9.86	283.29	4.53	-5.33
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)C=N1	REAL250004906796	0	38	0.0	-12.74	308.19	4.42	-8.32
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NC(C)=N1	REAL250004906797	0	37	0.0	-17.05	305.23	5.12	-11.93
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=NS1	REAL250004906798	0	32	0.0	-12.32	277.74	3.35	-8.97
O=C(C=CC1=CN=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906799	0	35	0.0	-19.55	297.24	3.85	-15.70
N#CCN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906800	0	34	0.0	-27.22	295.01	4.68	-22.54
O=C(CC1C[C@@H]2COC[C@H]12)N1CCCC2(CC2)S1(=O)=O	REAL250004906801	0	41	0.0	-11.28	315.16	4.24	-7.04
CCN1C=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906802	0	35	0.0	-25.13	290.41	5.86	-19.27
N#CCN1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906803	0	34	0.0	-18.71	296.27	3.55	-15.16
CC(C)CC(F)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906804	0	38	0.0	-19.31	301.20	5.81	-13.50
C=C(Cl)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906805	0	33	0.0	-9.46	285.45	4.81	-4.65
CC(CC1CCC1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906806	0	42	0.0	-9.52	312.77	6.50	-3.02
O=C(CCCC1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906807	0	42	0.0	-9.40	325.31	6.55	-2.85
CC(CN1C=CN=C1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906809	0	39	0.0	-19.53	312.77	6.34	-13.19
C=CCC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906810	0	42	0.0	-8.65	316.47	5.92	-2.73
CCC(CC(=O)N1CCCC2(CC2)S1(=O)=O)OC	REAL250004906811	0	39	0.0	-10.79	302.70	4.18	-6.61
CCC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C1CCC1	REAL250004906812	0	45	0.0	-8.92	333.90	6.81	-2.11
O=C(C1CC2CCC(C2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906813	0	43	0.0	-7.77	298.57	5.43	-2.34
CC1(C)C(=O)CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906814	0	38	0.0	-9.76	292.37	4.32	-5.44
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906815	0	39	0.0	-19.55	308.06	6.46	-13.09
CCCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)OC=N1	REAL250004906816	0	38	0.0	-18.41	308.22	2.75	-15.66
CC1=CC=C(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906817	0	38	0.0	-17.18	310.43	4.23	-12.95
O=C([C@@H]1CC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906818	0	37	0.0	-9.62	284.50	5.41	-4.21
O=C(CC1CC(=O)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906819	0	35	0.0	-12.69	284.76	4.08	-8.61
CCC1=CSC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906820	0	36	0.0	-17.43	301.04	6.09	-11.34
CC(C)C1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906821	0	42	0.0	-9.15	320.57	6.16	-2.99
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NNC1=O	REAL250004906822	0	35	0.0	-17.60	291.76	2.38	-15.22
O=C(CC1=CN=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906823	0	34	0.0	-12.69	283.71	3.90	-8.79
O=C(C=CC1=CC=CC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906824	0	37	0.0	-19.45	305.01	7.22	-12.23
CC1(F)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906825	0	36	0.0	-10.10	283.49	4.96	-5.14
CCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906826	0	33	0.0	-11.24	278.64	4.31	-6.93
CN1C=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1=O	REAL250004906827	0	35	0.0	-20.90	293.13	3.51	-17.39
C=CCC(CC(C)C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906828	0	45	0.0	-9.37	334.11	6.47	-2.90
CC1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906829	0	37	0.0	-23.25	290.93	4.56	-18.69
C#CC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906830	0	35	0.0	-20.23	298.97	6.95	-13.28
O=C(C1CC2(CC2F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906831	0	37	0.0	-11.08	297.94	5.68	-5.40
O=C(C[C@@H]1CC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906832	0	40	0.0	-9.54	305.92	6.08	-3.46
CC1=CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906833	0	40	0.0	-9.68	305.32	6.00	-3.68
CC[C@H](CC(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906834	0	44	0.0	-8.76	317.32	5.90	-2.86
CC1=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)SC=C1	REAL250004906835	0	36	0.0	-11.65	303.45	5.60	-6.05
O=C(CC12CC(C1)C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906836	0	37	0.0	-9.74	287.90	5.64	-4.10
CCC(C(=O)N1CCCC2(CC2)S1(=O)=O)N1C=NC=N1	REAL250004906837	0	38	0.0	-10.53	305.82	6.45	-4.08
O=C(C=CC1CCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906838	0	38	0.0	-20.73	305.47	4.57	-16.16
CCC=CC=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906839	0	37	0.0	-18.46	304.92	6.51	-11.95
O=C(CC1CC=CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906840	0	37	0.0	-9.51	290.20	5.47	-4.04
O=C(CCCCCF)N1CCCC2(CC2)S1(=O)=O	REAL250004906841	0	38	0.0	-10.84	305.20	5.42	-5.42
CCN1N=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1C	REAL250004906842	0	38	0.0	-17.20	307.05	3.89	-13.31
O=C(C1CC(=O)CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906843	0	33	0.0	-22.78	272.80	2.87	-19.91
CC1=NN=NN1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906844	0	34	0.0	-16.49	285.02	2.27	-14.22
CN1N=NC=C1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906845	0	35	0.0	-16.64	288.48	2.24	-14.40
O=C(N1CCCC2(CC2)S1(=O)=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004906846	0	34	0.0	-11.88	276.19	4.95	-6.93
O=C(C1=NC=C(F)C=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906847	0	31	0.0	-20.12	269.96	3.69	-16.43
CC1=NN(CC(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906848	0	34	0.0	-15.10	286.31	1.89	-13.21
CCN1N=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1C	REAL250004906849	0	39	0.0	-20.39	315.02	5.48	-14.91
O=C(CC1CC2CC2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906850	0	40	0.0	-9.37	307.56	6.32	-3.05
CCCN1C=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906851	0	40	0.0	-13.11	314.93	6.18	-6.93
O=C(CC1CC2(CCC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906852	0	43	0.0	-9.41	330.90	6.85	-2.56
CN1C=C(OCC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906853	0	37	0.0	-15.26	307.84	3.63	-11.63
O=C(C=CC1=CC=NC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906854	0	36	0.0	-20.95	300.06	5.47	-15.48
O=C(C1COC(=O)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906855	0	31	0.0	-14.57	258.35	3.44	-11.13
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CCOC1	REAL250004906856	0	40	0.0	-10.27	301.47	3.49	-6.78
O=C([C@@H]1CC[C@@H]2C[C@@H]21)N1CCCC2(CC2)S1(=O)=O	REAL250004906857	0	37	0.0	-9.44	282.20	5.43	-4.01
CC1=CC=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906858	0	35	0.0	-19.23	288.05	5.43	-13.80
CC1CCOC1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906859	0	40	0.0	-11.56	304.59	4.33	-7.23
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NN1C	REAL250004906860	0	36	0.0	-21.30	293.61	4.57	-16.73
C=C1CC2(C1)CC(C(=O)N1CCCC3(CC3)S1(=O)=O)C2	REAL250004906861	0	41	0.0	-9.49	321.05	6.59	-2.90
O=C(CC12CCC(CC1)C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906862	0	43	0.0	-9.20	317.40	6.50	-2.70
CCCOCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906863	0	42	0.0	-10.75	332.64	4.55	-6.20
CO[C@@H]1C[C@@]2(C(=O)N3CCCC4(CC4)S3(=O)=O)C[C@@H]12	REAL250004906864	0	38	0.0	-12.74	302.99	3.82	-8.92
CC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CCCO1	REAL250004906865	0	40	0.0	-12.16	305.27	4.68	-7.48
O=C(C1C2C3CC1C(=O)C32)N1CCCC2(CC2)S1(=O)=O	REAL250004906866	0	37	0.0	-12.44	288.56	4.91	-7.53
O=C(CC1CC2(CC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906867	0	40	0.0	-9.54	314.29	6.39	-3.15
CC1=NN(C)C(CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906868	0	39	0.0	-14.95	316.37	4.01	-10.94
CCC(C)CC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906869	0	44	0.0	-9.42	324.39	6.15	-3.27
CC1(C)CC2(CC2C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906870	0	43	0.0	-19.42	334.16	7.44	-11.98
O=C(C1CCCC12CCC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906871	0	43	0.0	-9.41	315.98	6.53	-2.88
O=C([C@@H]1CC1(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906872	0	30	0.0	-12.31	256.18	3.85	-8.46
O=C([C@H]1CC1(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906873	0	30	0.0	-10.43	257.56	3.82	-6.61
CC12CC(CC(=O)N3CCCC4(CC4)S3(=O)=O)(C1)CO2	REAL250004906874	0	41	0.0	-11.95	316.86	4.13	-7.82
C[C@@H]1C[C@@]2(C(=O)N3CCCC4(CC4)S3(=O)=O)C[C@@H]12	REAL250004906875	0	37	0.0	-10.40	290.56	5.47	-4.93
O=C([C@@H]1CCC(=O)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906876	0	33	0.0	-27.97	271.98	4.48	-23.49
O=C(C(F)C1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906877	0	36	0.0	-19.72	287.28	5.74	-13.98
O=C(C(F)C1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906878	0	37	0.0	-19.99	291.38	3.68	-16.31
O=C(C1CC2(CCC2)CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906879	0	41	0.0	-12.03	312.78	5.26	-6.77
O=C(N1CCCC2(CC2)S1(=O)=O)C12CC(C1)OC2	REAL250004906880	0	35	0.0	-18.95	274.76	3.33	-15.62
COC1=CN=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906881	0	35	0.0	-16.91	290.76	2.67	-14.24
C[C@H]1C(C(=O)N2CCCC3(CC3)S2(=O)=O)[C@H]1C	REAL250004906882	0	36	0.0	-9.82	284.97	4.95	-4.87
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906883	0	36	0.0	-18.55	299.87	6.01	-12.54
C[C@@H]1OCC[C@@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906884	0	37	0.0	-11.64	274.01	2.74	-8.90
O=C(C1CCCCC(=O)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906885	0	41	0.0	-12.74	304.64	5.78	-6.96
COC1(C#N)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906886	0	38	0.0	-11.46	308.14	3.38	-8.08
O=C(C1CCC2(CCC2)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906887	0	41	0.0	-12.48	313.88	5.56	-6.92
CC1CCCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906888	0	45	0.0	-18.60	329.92	7.14	-11.46
O=C(C1=CC=C2CCC2=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906889	0	37	0.0	-18.23	304.29	7.31	-10.92
O=C([C@@H]1C[C@@H]1C(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906890	0	33	0.0	-11.80	271.58	4.66	-7.14
CC(C)(C#N)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906891	0	39	0.0	-12.77	310.13	5.03	-7.74
O=C(C1CC(C2CCC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906892	0	43	0.0	-9.52	326.64	6.92	-2.60
CC(C)(F)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906893	0	38	0.0	-11.08	299.62	5.03	-6.05
CCC1=C(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=NO1	REAL250004906894	0	38	0.0	-16.52	307.92	5.73	-10.79
O=C(CN1C=NC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906895	0	32	0.0	-15.54	268.98	4.73	-10.81
COCC(C)(O)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906896	0	40	0.0	-11.31	310.86	1.75	-9.56
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CS1	REAL250004906897	0	36	0.0	-17.41	301.01	6.14	-11.27
C#CCOCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906899	0	32	0.0	-13.88	274.47	3.84	-10.04
C#C[C@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906900	0	32	0.0	-11.79	267.60	4.83	-6.96
O=C([C@H]1CC(=O)N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906901	0	31	0.0	-13.43	256.84	-0.43	-13.86
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1CCCC2(CC2)S1(=O)=O	REAL250004906902	0	38	0.0	-14.94	294.19	2.46	-12.48
O=C(C1=COC(Cl)=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906903	0	30	0.0	-18.99	269.31	4.47	-14.52
O=C(C1C2C3CC1CC32)N1CCCC2(CC2)S1(=O)=O	REAL250004906904	0	38	0.0	-9.76	287.02	5.79	-3.97
O=C(C=CC1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906905	0	37	0.0	-18.52	297.07	6.43	-12.09
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CN1C	REAL250004906906	0	37	0.0	-23.28	297.88	5.82	-17.46
CC1=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906907	0	32	0.0	-18.53	269.66	1.47	-17.06
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004907232	0	42	0.0	-49.29	335.24	0.01	-49.28
CC(=O)NCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004907382	1	35	0.0	-51.44	314.49	0.49	-50.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004909618	1	38	0.0	-41.17	314.01	3.54	-37.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004909618	1	38	0.0	-40.77	314.09	3.53	-37.24
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CC2=C[NH+]=CN21	REAL250004909631	0	35	0.0	-63.05	307.04	5.05	-58.00
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004909673	1	32	0.0	-66.82	287.48	4.89	-61.93
CCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)[NH+](CC)CC	REAL250004909713	0	42	0.0	-36.30	320.99	3.60	-32.70
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909788	0	43	0.0	-40.07	327.80	4.04	-36.03
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909788	1	43	0.0	-39.29	336.01	4.29	-35.00
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909802	0	45	0.0	-39.74	358.47	5.05	-34.69
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909802	1	45	0.0	-39.70	358.46	5.05	-34.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004909824	0	41	0.0	-56.96	323.08	4.07	-52.89
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)[NH+](C)C	REAL250004909842	0	39	0.0	-38.77	299.80	3.19	-35.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004909895	0	40	0.0	-68.83	335.19	4.90	-63.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004909923	0	32	0.0	-59.04	287.22	4.88	-54.16
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910291	1	32	0.0	-44.92	283.45	3.64	-41.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004910430	0	41	0.0	-58.96	313.82	3.47	-55.49
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910538	0	40	0.0	-40.47	313.71	3.36	-37.11
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910538	1	40	0.0	-40.47	313.72	3.39	-37.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004910559	0	41	0.0	-68.69	334.72	3.32	-65.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004910857	0	37	0.0	-54.28	300.28	2.90	-51.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004910857	1	37	0.0	-41.96	294.06	3.09	-38.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004911135	0	37	0.0	-57.11	304.31	3.05	-54.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004911140	0	43	0.0	-53.29	328.03	3.94	-49.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004911167	0	37	0.0	-65.77	321.64	3.26	-62.51
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004911168	0	40	0.0	-51.51	317.93	3.59	-47.92
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004911168	1	40	0.0	-51.51	317.93	3.59	-47.92
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004911171	0	43	0.0	-51.41	339.45	4.33	-47.08
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004911171	1	43	0.0	-51.41	339.45	4.33	-47.08
CCCCCCOCC(=O)N1CCC(C)S1(=O)=O	REAL250004911603	0	41	0.0	-14.56	332.17	4.72	-9.84
CC1CCN(C(=O)C2=CC=C(C(N)=O)S2)S1(=O)=O	REAL250004911604	0	30	0.0	-15.98	268.47	-0.38	-16.36
CCC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911605	0	41	0.0	-13.17	336.04	6.42	-6.75
CC1CCN(C(=O)C2=CC=C(Cl)O2)S1(=O)=O	REAL250004911606	0	26	0.0	-15.71	244.75	3.24	-12.47
CC1CCN(C(=O)C=CC2=CN(C)N=C2)S1(=O)=O	REAL250004911607	0	33	0.0	-19.71	285.23	2.51	-17.20
CC1CCN(C(=O)CCC2=CSC=C2)S1(=O)=O	REAL250004911608	0	32	0.0	-12.84	283.36	3.91	-8.93
CC1CCN(C(=O)C2=CC=C(F)C(F)=C2)S1(=O)=O	REAL250004911609	0	29	0.0	-12.77	252.45	3.35	-9.42
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1F	REAL250004911610	0	33	0.0	-15.39	275.39	2.61	-12.78
CC1=C(C)SC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911611	0	32	0.0	-15.12	271.26	4.07	-11.05
CC1=CC=C(C=CC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004911612	0	33	0.0	-18.15	286.10	3.66	-14.49
CC1CCN(C(=O)C2=CC=C(NC(N)=O)C=C2)S1(=O)=O	REAL250004911613	0	35	0.0	-20.93	288.29	-0.64	-21.57
CC1CCN(C(=O)C2=CC=CC(C#N)=C2)S1(=O)=O	REAL250004911614	0	30	0.0	-18.01	261.05	3.62	-14.39
CC1CCN(C(=O)CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004911615	0	32	0.0	-14.21	278.39	4.24	-9.97
CC1CCN(C(=O)CC2CCCCC2)S1(=O)=O	REAL250004911616	0	38	0.0	-11.80	291.53	4.44	-7.36
CC1CCN(C(=O)CC2=CC=CC=C2Cl)S1(=O)=O	REAL250004911617	0	32	0.0	-14.72	285.57	4.59	-10.13
CCC1=CC=CC(OCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911618	0	39	0.0	-15.99	323.75	5.55	-10.44
CC1=CC=C(OCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911619	0	36	0.0	-15.92	302.00	4.79	-11.13
CC1CCN(C(=O)C2=CC(F)=CC(F)=C2)S1(=O)=O	REAL250004911620	0	29	0.0	-13.75	252.23	3.40	-10.35
COC1=CC=CC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004911621	0	36	0.0	-16.53	300.01	3.53	-13.00
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1[N+](=O)[O-]	REAL250004911622	0	34	0.0	-15.79	283.58	4.46	-11.33
COC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911623	0	39	0.0	-14.45	322.65	4.28	-10.17
CC1CCN(C(=O)C2=CN(C)C3=CC=CC=C23)S1(=O)=O	REAL250004911624	0	36	0.0	-19.60	293.91	4.98	-14.62
CC1CCN(C(=O)CN2CCSC2=O)S1(=O)=O	REAL250004911625	0	31	0.0	-21.25	275.62	1.50	-19.75
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)S1	REAL250004911626	0	32	0.0	-14.76	277.15	3.91	-10.85
CCC1=CC=C(C=CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911627	0	39	0.0	-15.02	324.31	6.11	-8.91
CC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911628	0	35	0.0	-14.08	293.41	4.84	-9.24
CC1=CC=CC(OC(C)C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911629	0	39	0.0	-15.90	314.39	5.41	-10.49
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1F	REAL250004911630	0	32	0.0	-14.49	266.44	3.95	-10.54
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1C	REAL250004911631	0	36	0.0	-15.97	289.28	3.26	-12.71
CC1CCN(C(=O)C2=CC(Cl)=CC=C2F)S1(=O)=O	REAL250004911632	0	29	0.0	-15.58	268.55	3.97	-11.61
CCCCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911633	0	41	0.0	-15.43	325.28	6.27	-9.16
CC1CCN(C(=O)CCN2CCSC2=O)S1(=O)=O	REAL250004911634	0	34	0.0	-21.11	296.65	1.92	-19.19
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004911635	0	32	0.0	-14.64	266.42	0.00	-14.64
CC(=O)C1=CN(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911636	0	35	0.0	-27.60	289.69	3.32	-24.28
CC1CCN(C(=O)C2CC3CCC2C3)S1(=O)=O	REAL250004911637	0	36	0.0	-11.62	270.55	4.15	-7.47
CC1CCN(C(=O)C2=CC=CC=C2Cl)S1(=O)=O	REAL250004911638	0	29	0.0	-15.92	260.72	3.91	-12.01
CC1CCN(C(=O)C2=CC=C(F)C=C2)S1(=O)=O	REAL250004911639	0	29	0.0	-13.92	245.79	3.33	-10.59
CC1CCN(C(=O)C2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004911640	0	29	0.0	-13.81	256.12	3.79	-10.02
CC1CCN(C(=O)CC2=CC=CS2)S1(=O)=O	REAL250004911641	0	29	0.0	-13.79	262.21	3.28	-10.51
CC1CCN(C(=O)C2=NC3=CC=CC=C3C=C2)S1(=O)=O	REAL250004911642	0	34	0.0	-19.85	286.15	4.92	-14.93
CC1CCN(C(=O)C2=CC=C(C(C)(C)C)C=C2)S1(=O)=O	REAL250004911643	0	41	0.0	-15.38	315.51	5.59	-9.79
CC1CCN(C(=O)C2=CC=C([N+](=O)[O-])C=C2)S1(=O)=O	REAL250004911644	0	31	0.0	-14.73	267.57	3.94	-10.79
CC1=C(C(=O)N2CCC(C)S2(=O)=O)SC=C1	REAL250004911645	0	29	0.0	-14.26	247.73	3.43	-10.83
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911646	0	29	0.0	-14.72	252.92	3.52	-11.20
CC1CCN(C(=O)C2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004911647	0	29	0.0	-14.13	256.86	3.71	-10.42
CC1CCN(C(=O)C=CC2=CC=CO2)S1(=O)=O	REAL250004911648	0	30	0.0	-17.89	264.20	2.84	-15.05
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911649	0	33	0.0	-15.83	268.79	2.57	-13.26
CC1CCN(C(=O)C2=CC=CC=C2F)S1(=O)=O	REAL250004911650	0	29	0.0	-17.53	252.07	3.50	-14.03
CC(=O)NC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911651	0	36	0.0	-20.66	295.36	2.18	-18.48
CC1CCN(C(=O)CCC2=CC=CC=C2)S1(=O)=O	REAL250004911652	0	35	0.0	-13.26	293.14	4.98	-8.28
CC1CCN(C(=O)CC2=CNC3=CC=CC=C23)S1(=O)=O	REAL250004911653	0	36	0.0	-17.31	303.60	4.23	-13.08
CC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911654	0	38	0.0	-15.47	299.56	5.18	-10.29
CC1CCN(C(=O)CCC2=CC=C(F)C=C2)S1(=O)=O	REAL250004911655	0	35	0.0	-13.32	299.56	5.05	-8.27
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1	REAL250004911656	0	33	0.0	-16.49	281.35	2.75	-13.74
CC1CCN(C(=O)C2=CC3=CC=CC=C3S2)S1(=O)=O	REAL250004911657	0	32	0.0	-17.06	277.93	5.17	-11.89
CC1=CC2=NC(C(=O)N3CCC(C)S3(=O)=O)=CN2C=C1	REAL250004911658	0	35	0.0	-23.33	295.10	5.52	-17.81
COCC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911659	0	36	0.0	-16.92	295.19	2.94	-13.98
CC1CCN(C(=O)C2CC3=CC=CC=C3S2)S1(=O)=O	REAL250004911660	0	34	0.0	-15.90	293.95	4.98	-10.92
CC1CCN(C(=O)C2=CC3=C(N2)SC=C3)S1(=O)=O	REAL250004911661	0	30	0.0	-17.15	264.19	3.12	-14.03
CC1CCN(C(=O)C2=CC(Cl)=CN2C)S1(=O)=O	REAL250004911662	0	30	0.0	-17.42	261.82	3.32	-14.10
CC(C)=CC1C(C(=O)N2CCC(C)S2(=O)=O)C1(C)C	REAL250004911663	0	42	0.0	-13.32	326.88	5.59	-7.73
COC1=CC=CC(CCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911664	0	39	0.0	-14.95	322.89	4.27	-10.68
CC1=CC=CC(CCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911665	0	38	0.0	-13.47	314.79	5.64	-7.83
COC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911666	0	33	0.0	-16.84	269.67	2.52	-14.32
COC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911667	0	36	0.0	-14.89	301.51	3.46	-11.43
CC1CCN(C(=O)C2=CC=C3OCOC3=C2)S1(=O)=O	REAL250004911668	0	32	0.0	-18.31	265.07	1.94	-16.37
CC1CCN(C(=O)C2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004911669	0	30	0.0	-14.79	260.20	3.66	-11.13
CC1=CC=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911670	0	32	0.0	-15.39	264.39	3.99	-11.40
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(OC)=C1	REAL250004911671	0	37	0.0	-19.42	298.34	1.87	-17.55
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1	REAL250004911672	0	35	0.0	-16.44	282.21	4.60	-11.84
CC1CCN(C(=O)CC2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004911673	0	32	0.0	-13.07	288.74	4.69	-8.38
CC1CCN(C(=O)CCC2CCCC2)S1(=O)=O	REAL250004911674	0	38	0.0	-11.95	297.44	4.57	-7.38
CCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911675	0	36	0.0	-15.49	290.65	3.51	-11.98
CC1CCN(C(=O)C2=CC=CC(F)=C2)S1(=O)=O	REAL250004911676	0	29	0.0	-14.44	246.55	3.27	-11.17
CC1CCN(C(=O)CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004911677	0	32	0.0	-13.48	278.42	4.23	-9.25
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004911678	0	34	0.0	-14.68	283.30	4.46	-10.22
CC1CCN(C(=O)C2=CC=C(F)C=C2F)S1(=O)=O	REAL250004911679	0	29	0.0	-14.03	258.34	3.52	-10.51
COC1=CC=CC=C1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911680	0	39	0.0	-15.49	321.72	4.33	-11.16
CC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004911681	0	38	0.0	-14.45	310.11	5.37	-9.08
CC1=CC=CC(C)=C1OCC(=O)N1CCC(C)S1(=O)=O	REAL250004911682	0	39	0.0	-16.38	322.35	5.58	-10.80
CC1CCN(C(=O)C2=CSC3=CC=CC=C23)S1(=O)=O	REAL250004911683	0	32	0.0	-16.64	282.40	4.82	-11.82
CC1CCN(C(=O)C=CC2=CC=CC=C2C#N)S1(=O)=O	REAL250004911684	0	34	0.0	-18.49	300.56	4.87	-13.62
CC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004911685	0	41	0.0	-13.40	331.58	6.16	-7.24
CC1=NN(C)C(C)=C1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911686	0	41	0.0	-17.34	334.24	3.71	-13.63
CC1=NN(C)C(C)=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004911687	0	38	0.0	-17.99	312.83	2.91	-15.08
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1C	REAL250004911688	0	32	0.0	-19.58	259.37	1.52	-18.06
CC1=CC(C)=NN1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911689	0	38	0.0	-17.03	316.95	3.23	-13.80
CC(NC(=O)C(C)(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911690	0	41	0.0	-17.25	325.23	1.69	-15.56
CC1CCN(C(=O)CCNC(=O)C(C)(C)C)S1(=O)=O	REAL250004911691	0	41	0.0	-18.10	331.27	1.55	-16.55
CCCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1	REAL250004911692	0	35	0.0	-17.72	291.14	2.52	-15.20
CCCC1=NNC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911692	1	35	0.0	-16.58	287.26	2.44	-14.14
CSC1=CC=C(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911693	0	36	0.0	-17.22	304.48	5.01	-12.21
CC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004911694	0	31	0.0	-17.64	261.50	3.36	-14.28
CC1CCN(C(=O)C2=C3N=CC=CN3N=C2)S1(=O)=O	REAL250004911695	0	31	0.0	-27.09	263.21	2.20	-24.89
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1OC	REAL250004911696	0	37	0.0	-17.15	298.39	2.44	-14.71
CCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911697	0	35	0.0	-15.74	282.28	4.71	-11.03
CC1CCN(C(=O)C=CC2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004911698	0	33	0.0	-14.02	298.45	5.17	-8.85
COC1=CC=CC(C=CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911699	0	37	0.0	-15.80	311.20	3.95	-11.85
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004911700	0	35	0.0	-15.34	285.51	4.67	-10.67
CC1CCN(C(=O)CC2=CC=CC=C2F)S1(=O)=O	REAL250004911701	0	32	0.0	-15.97	277.10	4.21	-11.76
CC1=CC=CC=C1OCC(=O)N1CCC(C)S1(=O)=O	REAL250004911702	0	36	0.0	-15.96	300.97	4.81	-11.15
CC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911703	0	32	0.0	-15.99	261.58	3.88	-12.11
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004911704	0	35	0.0	-16.37	278.80	4.45	-11.92
CC1CCN(C(=O)CC2=CC=CC=C2[N+](=O)[O-])S1(=O)=O	REAL250004911705	0	34	0.0	-20.66	295.00	4.63	-16.03
CC1CCN(C(=O)CSC2=CC=NC=C2)S1(=O)=O	REAL250004911706	0	32	0.0	-14.80	285.32	2.88	-11.92
CC(OC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911707	0	36	0.0	-30.00	295.68	4.35	-25.65
COC1=CC=CC(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911708	0	36	0.0	-15.69	301.19	3.47	-12.22
CC1CCN(C(=O)CCC2CCCCC2)S1(=O)=O	REAL250004911709	0	41	0.0	-11.85	313.93	5.15	-6.70
CC1CCN(C(=O)C2=CSC3=C2CCCC3)S1(=O)=O	REAL250004911710	0	36	0.0	-15.00	298.25	5.02	-9.98
CC1CCN(C(=O)CCCC2=CC=CS2)S1(=O)=O	REAL250004911711	0	35	0.0	-13.30	304.87	4.85	-8.45
CCC1=C(C)C=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911712	0	35	0.0	-14.94	292.66	4.86	-10.08
CC1=CC=C(SCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911713	0	36	0.0	-14.62	311.60	5.34	-9.28
CC1CCN(C(=O)C2=CC3=CC=CC=C3OC2)S1(=O)=O	REAL250004911714	0	35	0.0	-16.91	297.04	3.81	-13.10
CCC1=C(C)SC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911715	0	35	0.0	-14.77	291.74	4.80	-9.97
CC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911716	0	31	0.0	-14.96	265.17	2.19	-12.77
CC1CCN(C(=O)CCN2C(=O)CCC2=O)S1(=O)=O	REAL250004911717	0	35	0.0	-21.35	298.74	1.62	-19.73
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911718	0	31	0.0	-14.82	276.26	3.39	-11.43
CC1CCN(C(=O)C2=CC=C(Cl)C=C2F)S1(=O)=O	REAL250004911719	0	29	0.0	-14.05	268.66	3.97	-10.08
CC1CCN(C(=O)C2CCCN(C(N)=O)C2)S1(=O)=O	REAL250004911720	0	38	0.0	-25.64	301.40	-0.29	-25.93
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)O1	REAL250004911721	0	32	0.0	-16.10	262.31	3.03	-13.07
CC1CCN(C(=O)CC2=CC=C([N+](=O)[O-])C=C2)S1(=O)=O	REAL250004911722	0	34	0.0	-15.74	300.22	4.84	-10.90
COC1=CC=C(OCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911723	0	37	0.0	-16.37	310.09	3.40	-12.97
CC1=CC=CC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004911724	0	36	0.0	-15.45	299.27	5.18	-10.27
CC1=CC=CC(OCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911725	0	36	0.0	-16.13	302.27	4.78	-11.35
CC1=CC(OCC(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1	REAL250004911726	0	39	0.0	-16.27	323.68	5.43	-10.84
COC1=CC=CC=C1OCC(=O)N1CCC(C)S1(=O)=O	REAL250004911727	0	37	0.0	-19.31	310.14	3.85	-15.46
CC1=CC=C(OCC(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004911728	0	39	0.0	-16.35	319.27	5.31	-11.04
CC1=CC=C(OCCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911729	0	39	0.0	-14.20	323.03	4.48	-9.72
CCC1=CC=C(OCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911730	0	39	0.0	-15.60	323.48	5.55	-10.05
CC1CCN(C(=O)COC2=CC=CC=C2C#N)S1(=O)=O	REAL250004911731	0	34	0.0	-20.97	301.11	4.50	-16.47
CSCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911732	0	36	0.0	-16.61	305.52	5.16	-11.45
CC1CCN(C(=O)COC2=CC=C(F)C=C2)S1(=O)=O	REAL250004911733	0	33	0.0	-14.76	287.18	4.17	-10.59
CC1CCN(C(=O)C2=CC=C(Cl)S2)S1(=O)=O	REAL250004911734	0	26	0.0	-13.00	248.12	3.33	-9.67
CC1=CC=CC(C=CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911735	0	36	0.0	-15.23	303.13	5.31	-9.92
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)N1C(C)C	REAL250004911736	0	42	0.0	-18.59	315.92	5.10	-13.49
CC(=O)N1CCC(C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004911737	0	39	0.0	-34.85	304.63	2.18	-32.67
CC1=CC=CC2=NC(C(=O)N3CCC(C)S3(=O)=O)=CN21	REAL250004911738	0	35	0.0	-23.06	293.59	5.33	-17.73
CC1=CC=CC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004911739	0	35	0.0	-14.07	288.83	4.71	-9.36
CC1CCN(C(=O)C2=CC=CC(NC(N)=O)=C2)S1(=O)=O	REAL250004911740	0	35	0.0	-25.20	288.45	-0.64	-25.84
CC1CCN(C(=O)CN2C=CC=CC2=O)S1(=O)=O	REAL250004911741	0	32	0.0	-23.24	275.87	2.76	-20.48
CC1CCN(C(=O)C2=CC=C3CCCC3=C2)S1(=O)=O	REAL250004911742	0	36	0.0	-16.36	285.67	5.12	-11.24
CC1=NOC(C)=C1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911743	0	37	0.0	-15.53	310.54	3.73	-11.80
COCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911744	0	36	0.0	-16.79	294.46	3.00	-13.79
CC1CCN(C(=O)C2=CC=C(C(N)=O)C=C2)S1(=O)=O	REAL250004911745	0	33	0.0	-17.98	273.89	0.05	-17.93
CC1CCN(C(=O)CC2=CC=C3CCCC3=C2)S1(=O)=O	REAL250004911746	0	39	0.0	-14.54	317.27	6.08	-8.46
CC1CCN(C(=O)CCC2=CC=CC=C2F)S1(=O)=O	REAL250004911747	0	35	0.0	-15.18	298.96	5.01	-10.17
CC1=CC=C(OCC(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004911748	0	39	0.0	-15.93	322.38	5.48	-10.45
CC(C)OC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911749	0	39	0.0	-16.12	309.47	4.18	-11.94
CC1CCN(C(=O)C2=CC3=CC=CC=C3O2)S1(=O)=O	REAL250004911750	0	32	0.0	-19.37	274.59	5.04	-14.33
CC1CCN(C(=O)C2=CC=C3CCCCC3=C2)S1(=O)=O	REAL250004911751	0	39	0.0	-16.00	302.09	5.74	-10.26
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004911752	0	38	0.0	-12.89	306.55	5.41	-7.48
CC1CCN(C(=O)C2=CC3=C(CCCC3)S2)S1(=O)=O	REAL250004911753	0	36	0.0	-14.98	294.79	5.36	-9.62
CC1CCN(C(=O)C2=CC3=C(CCC3)S2)S1(=O)=O	REAL250004911754	0	33	0.0	-15.48	277.05	4.75	-10.73
COC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911755	0	35	0.0	-15.72	294.15	3.93	-11.79
CCOC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911756	0	39	0.0	-14.69	323.37	4.39	-10.30
CC1=CC=C(C=CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911757	0	36	0.0	-15.26	302.83	5.35	-9.91
COC(=O)NCC(=O)N1CCC(C)S1(=O)=O	REAL250004911758	0	30	0.0	-16.02	261.23	-1.75	-17.77
CC1CCN(C(=O)CN2CCCS2(=O)=O)S1(=O)=O	REAL250004911759	0	34	0.0	-24.15	294.34	-1.04	-25.19
CCSCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911760	0	32	0.0	-12.97	277.93	3.31	-9.66
CC1CCN(C(=O)CC2=CN3C=CC=CC3=N2)S1(=O)=O	REAL250004911761	0	35	0.0	-22.74	298.08	4.78	-17.96
CCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004911762	0	32	0.0	-17.32	271.10	4.24	-13.08
CC1CCN(C(=O)C2=CC=CC(C(N)=O)=C2)S1(=O)=O	REAL250004911763	0	33	0.0	-25.58	274.71	0.06	-25.52
CC1CCN(C(=O)C2CCN(C)C(=O)C2)S1(=O)=O	REAL250004911764	0	36	0.0	-27.70	291.12	1.52	-26.18
C=CCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911765	0	37	0.0	-15.41	303.55	4.09	-11.32
CC1CCN(C(=O)C2=CN(C)C(=O)C=C2)S1(=O)=O	REAL250004911766	0	32	0.0	-18.45	274.99	2.12	-16.33
CCC1=NNC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911767	0	32	0.0	-16.83	265.75	1.66	-15.17
CC1CCN(C(=O)CCC2CCCO2)S1(=O)=O	REAL250004911768	0	36	0.0	-14.20	289.59	2.28	-11.92
CC1CCN(C(=O)CN2C=C([N+](=O)[O-])C=N2)S1(=O)=O	REAL250004911769	0	31	0.0	-18.21	282.38	2.28	-15.93
CC1CCN(C(=O)CCC(C)(F)F)S1(=O)=O	REAL250004911770	0	31	0.0	-14.13	265.85	2.86	-11.27
CC1CCN(C(=O)COC2CCCCC2)S1(=O)=O	REAL250004911771	0	39	0.0	-14.55	308.20	4.21	-10.34
CC1CCN(C(=O)CCOCC(F)(F)F)S1(=O)=O	REAL250004911772	0	32	0.0	-14.41	286.83	1.69	-12.72
CC1CCN(C(=O)CCOCC2CCCO2)S1(=O)=O	REAL250004911773	0	40	0.0	-16.09	324.52	1.69	-14.40
COC(=O)N(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911774	0	33	0.0	-18.73	281.92	1.14	-17.59
CC(=O)C1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911775	0	37	0.0	-17.71	312.51	4.56	-13.15
CC1=NC(C)=C(CC(=O)N2CCC(C)S2(=O)=O)C(=O)N1	REAL250004911776	0	37	0.0	-23.39	309.94	1.37	-22.02
CC1CCN(C(=O)C2=CN(C)C(=O)NC2=O)S1(=O)=O	REAL250004911777	0	32	0.0	-23.21	280.63	-0.59	-23.80
CC1CCN(C(=O)C2=NOC3=C2CCCC3)S1(=O)=O	REAL250004911778	0	35	0.0	-19.46	283.98	3.96	-15.50
CC1CCN(C(=O)C2=CC=C([N+](=O)[O-])N2)S1(=O)=O	REAL250004911779	0	29	0.0	-17.86	257.68	3.53	-14.33
CC1CCN(C(=O)C=CC2=CC=NN2C)S1(=O)=O	REAL250004911780	0	33	0.0	-16.44	284.37	2.28	-14.16
CC1CCN(C(=O)C2=NNC(C(C)(C)C)=C2)S1(=O)=O	REAL250004911781	0	38	0.0	-17.29	307.87	2.86	-14.43
CC1CCN(C(=O)C2=CC(C(C)(C)C)=NN2)S1(=O)=O	REAL250004911781	1	38	0.0	-16.52	304.64	2.80	-13.72
CC1CCN(C(=O)CC2=NN3C=CC=NC3=N2)S1(=O)=O	REAL250004911782	0	33	0.0	-28.32	289.20	4.08	-24.24
CC1=CC(C)=NN1C(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911783	0	41	0.0	-16.67	332.60	3.86	-12.81
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911784	0	32	0.0	-15.97	261.15	3.90	-12.07
CC1CCN(C(=O)C2=CC3=CC=CC=C3C=C2)S1(=O)=O	REAL250004911785	0	35	0.0	-17.98	286.01	5.48	-12.50
CC1CCN(C(=O)CC2=CSC=C2)S1(=O)=O	REAL250004911786	0	29	0.0	-13.31	261.67	3.10	-10.21
COC1=CC=CC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004911787	0	37	0.0	-17.32	310.08	4.02	-13.30
CC1CCN(C(=O)C2=CC=CC(CC#N)=C2)S1(=O)=O	REAL250004911788	0	33	0.0	-21.50	282.42	4.38	-17.12
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C(C)(C)C	REAL250004911789	0	41	0.0	-20.40	320.65	3.99	-16.41
CC1CCN(C(=O)C2COC3=CC=CC=C3C2)S1(=O)=O	REAL250004911790	0	37	0.0	-14.76	301.22	3.93	-10.83
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1C(C)(C)C	REAL250004911791	0	41	0.0	-19.28	312.07	3.28	-16.00
CCOC(=O)NCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911792	0	36	0.0	-16.55	305.23	-0.16	-16.71
CC1CCN(C(=O)CCSC2=CC=CC=C2)S1(=O)=O	REAL250004911793	0	36	0.0	-13.69	311.88	5.43	-8.26
CCCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911794	0	39	0.0	-15.22	312.15	4.31	-10.91
COCCSCC(=O)N1CCC(C)S1(=O)=O	REAL250004911795	0	33	0.0	-14.12	289.81	1.62	-12.50
CC1CCN(C(=O)COC2=CC=CC(C#N)=C2)S1(=O)=O	REAL250004911796	0	34	0.0	-17.35	301.70	4.50	-12.85
CC1CCN(C(=O)CCCC2CCCCC2)S1(=O)=O	REAL250004911797	0	44	0.0	-11.89	335.42	5.92	-5.97
CC1=NC=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911798	0	30	0.0	-15.25	253.38	1.97	-13.28
CC1CCN(C(=O)CCCOC2=CC=CC=C2)S1(=O)=O	REAL250004911799	0	39	0.0	-14.66	323.11	4.57	-10.09
CC(=O)NCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911800	0	41	0.0	-18.90	336.68	1.87	-17.03
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N1C	REAL250004911801	0	33	0.0	-18.09	264.79	3.31	-14.78
CC1CCN(C(=O)C2=CC([N+](=O)[O-])=CN2C)S1(=O)=O	REAL250004911802	0	32	0.0	-21.86	274.52	3.53	-18.33
CC1CCN(C(=O)C2=CC=C([N+](=O)[O-])N2C)S1(=O)=O	REAL250004911803	0	32	0.0	-14.13	270.13	4.24	-9.89
COCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004911804	0	33	0.0	-19.08	283.28	2.51	-16.57
COC1=CC(CC(=O)N2CCC(C)S2(=O)=O)=CC=C1C	REAL250004911805	0	39	0.0	-15.19	321.27	4.21	-10.98
CC1CCN(C(=O)CCC2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004911806	0	36	0.0	-15.09	314.00	5.38	-9.71
CC1CCN(C(=O)C2=CC=C3OCCC3=C2)S1(=O)=O	REAL250004911807	0	34	0.0	-16.56	275.27	3.11	-13.45
CC1CCN(C(=O)C2=NNC(C3CC3)=C2)S1(=O)=O	REAL250004911808	0	33	0.0	-17.60	280.11	2.55	-15.05
CC1CCN(C(=O)C2=CC(C3CC3)=NN2)S1(=O)=O	REAL250004911808	1	33	0.0	-16.73	273.90	2.44	-14.29
CC(CC(=O)N1CCC(C)S1(=O)=O)CC(C)(C)C	REAL250004911809	0	43	0.0	-11.65	320.20	4.83	-6.82
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)N1C	REAL250004911810	0	36	0.0	-19.27	284.22	3.96	-15.31
CC1CCN(C(=O)CCC2=CC=CO2)S1(=O)=O	REAL250004911811	0	32	0.0	-14.44	274.15	3.09	-11.35
CC1CCN(C(=O)CCC2=CC=CS2)S1(=O)=O	REAL250004911812	0	32	0.0	-13.01	283.63	4.06	-8.95
CC(C)CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911813	0	41	0.0	-15.42	320.51	5.95	-9.47
CSC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911814	0	33	0.0	-15.33	279.43	4.28	-11.05
CC1CCN(C(=O)COCC2=CC=CC=C2)S1(=O)=O	REAL250004911815	0	36	0.0	-16.25	306.16	4.62	-11.63
CC(OCC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911816	0	39	0.0	-15.58	320.06	5.30	-10.28
CC1CCN(C(=O)COC2CCCC2)S1(=O)=O	REAL250004911817	0	36	0.0	-14.79	291.00	3.62	-11.17
CCC(=O)NC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911818	0	35	0.0	-17.78	286.80	0.46	-17.32
CC1CCN(C(=O)CCN2C=CC=N2)S1(=O)=O	REAL250004911819	0	32	0.0	-16.73	274.40	2.14	-14.59
CC1CCN(C(=O)CC2=CC=C3OCCC3=C2)S1(=O)=O	REAL250004911820	0	37	0.0	-15.59	307.64	4.02	-11.57
CC1CCN(C(=O)CN(C)S(C)(=O)=O)S1(=O)=O	REAL250004911821	0	33	0.0	-22.62	289.43	-1.37	-23.99
CC1CCN(C(=O)CCCNC(=O)C2CC2)S1(=O)=O	REAL250004911822	0	39	0.0	-17.69	324.86	1.89	-15.80
CC(C)SCC(=O)N1CCC(C)S1(=O)=O	REAL250004911823	0	32	0.0	-13.95	274.53	3.15	-10.80
CCCOC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911824	0	39	0.0	-16.18	313.02	4.25	-11.93
CCCCSCC(=O)N1CCC(C)S1(=O)=O	REAL250004911825	0	35	0.0	-13.74	299.13	4.12	-9.62
CC1CCN(C(=O)C2=CC(F)=CC=C2F)S1(=O)=O	REAL250004911826	0	29	0.0	-16.16	258.23	3.53	-12.63
CC1=CC(OCC(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004911827	0	32	0.0	-19.20	280.71	1.06	-18.14
CON=CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911828	0	36	0.0	-17.96	302.83	3.37	-14.59
CC1CCN(C(=O)CCN2C=CC=CC2=O)S1(=O)=O	REAL250004911829	0	35	0.0	-22.95	297.21	3.24	-19.71
CC1CCN(C(=O)CCCCNC(N)=O)S1(=O)=O	REAL250004911830	0	37	0.0	-19.87	308.40	-1.71	-21.58
CC1CCN(C(=O)CSC(C)(C)C)S1(=O)=O	REAL250004911831	0	35	0.0	-13.96	291.07	3.63	-10.33
CC1=NOC(C)=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004911832	0	34	0.0	-16.00	289.25	2.94	-13.06
CC1CCN(C(=O)CNC(=O)C(C)(C)C)S1(=O)=O	REAL250004911833	0	38	0.0	-17.02	309.14	0.89	-16.13
CC1CCN(C(=O)C2CC(=O)N(C3CC3)C2)S1(=O)=O	REAL250004911834	0	37	0.0	-16.89	300.89	2.63	-14.26
CC(SC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911835	0	36	0.0	-14.87	308.53	5.48	-9.39
CC1CCN(C(=O)C2=C3NN=CC3=CC=C2)S1(=O)=O	REAL250004911836	0	32	0.0	-18.59	272.70	2.14	-16.45
CC1CCN(C(=O)C2=CC=CC3=CNN=C32)S1(=O)=O	REAL250004911836	1	32	0.0	-26.30	273.18	2.20	-24.10
CC1CCN(C(=O)C2CC2(Cl)Cl)S1(=O)=O	REAL250004911837	0	26	0.0	-12.64	252.61	3.03	-9.61
CSCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004911838	0	33	0.0	-18.61	294.33	4.68	-13.93
CCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911839	0	32	0.0	-14.57	274.41	4.32	-10.25
COC1=CC=C(C)C=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004911840	0	39	0.0	-16.54	321.70	4.19	-12.35
CCN1C(C)=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004911841	0	39	0.0	-18.90	306.04	4.83	-14.07
CC1CCN(C(=O)CC2CCS(=O)(=O)C2)S1(=O)=O	REAL250004911842	0	35	0.0	-19.37	293.50	-0.19	-19.56
CC1CCN(C(=O)C2=CC=CC([N+](=O)[O-])=C2)S1(=O)=O	REAL250004911843	0	31	0.0	-15.68	268.36	3.88	-11.80
CCCCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911844	0	43	0.0	-12.00	340.67	5.86	-6.14
CC1CCN(C(=O)C2=CC=C(N)C([N+](=O)[O-])=C2)S1(=O)=O	REAL250004911845	0	33	0.0	-16.21	279.64	2.01	-14.20
COC1=CC=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911846	0	33	0.0	-18.57	274.87	2.90	-15.67
CCCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911847	0	40	0.0	-12.01	319.17	5.08	-6.93
CCCCCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911848	0	46	0.0	-11.97	362.17	6.64	-5.33
COC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004911849	0	36	0.0	-29.51	299.26	3.89	-25.62
CC1CCN(C(=O)CCCC2=CC=CC=C2)S1(=O)=O	REAL250004911850	0	38	0.0	-13.55	314.63	5.76	-7.79
COC(=O)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911851	0	35	0.0	-21.51	294.98	3.93	-17.58
CC(C)C1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1	REAL250004911852	0	35	0.0	-17.46	288.67	2.36	-15.10
CC(C)C1=NNC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911852	1	35	0.0	-16.57	284.59	2.20	-14.37
CC1CCN(C(=O)COC2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004911853	0	34	0.0	-16.47	301.41	4.52	-11.95
CCC1=CC=CC=C1OCC(=O)N1CCC(C)S1(=O)=O	REAL250004911854	0	39	0.0	-15.91	322.59	5.56	-10.35
CC1CCN(C(=O)C2=CN3C=CC=CC3=N2)S1(=O)=O	REAL250004911855	0	32	0.0	-23.42	273.66	4.86	-18.56
COC1=CC=CC(OCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911856	0	37	0.0	-17.56	310.35	3.40	-14.16
CCCSCC(=O)N1CCC(C)S1(=O)=O	REAL250004911857	0	32	0.0	-13.84	277.63	3.34	-10.50
CC(C)OC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004911858	0	38	0.0	-16.92	308.52	1.74	-15.18
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004911859	0	32	0.0	-14.96	266.64	0.02	-14.94
CC1CCN(C(=O)C2=CC=NC(Cl)=C2)S1(=O)=O	REAL250004911860	0	28	0.0	-13.55	251.32	1.96	-11.59
CC1CCN(C(=O)C2=CNC(C(N)=O)=C2)S1(=O)=O	REAL250004911861	0	31	0.0	-25.88	263.05	-2.03	-27.91
CC1CCN(C(=O)CN2C=CC([N+](=O)[O-])=N2)S1(=O)=O	REAL250004911862	0	31	0.0	-22.58	282.65	3.24	-19.34
CC1CCN(C(=O)C2=CC=CC3=C2OCO3)S1(=O)=O	REAL250004911863	0	32	0.0	-18.60	271.81	2.12	-16.48
CC1CCN(C(=O)C=C(C2CC2)C2CC2)S1(=O)=O	REAL250004911864	0	37	0.0	-13.83	297.39	5.19	-8.64
CC1CCN(C(=O)CCN2C=C(Cl)C=N2)S1(=O)=O	REAL250004911865	0	32	0.0	-15.36	291.46	2.65	-12.71
CC(=CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004911866	0	36	0.0	-14.65	301.37	5.46	-9.19
CC1=NN(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911867	0	32	0.0	-16.39	261.16	1.71	-14.68
CCOC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911868	0	36	0.0	-16.58	291.47	3.44	-13.14
CC1CCN(C(=O)CCC2=CN(C)N=C2)S1(=O)=O	REAL250004911869	0	35	0.0	-16.71	296.20	2.76	-13.95
CC1CCN(C(=O)C2=C(Cl)N=CS2)S1(=O)=O	REAL250004911870	0	25	0.0	-14.90	240.23	1.29	-13.61
CC1CCN(C(=O)CNC(=O)CC(C)(C)C)S1(=O)=O	REAL250004911871	0	41	0.0	-16.00	323.89	1.53	-14.47
CC1CCN(C(=O)CC2=CC=C3OCOC3=C2)S1(=O)=O	REAL250004911872	0	35	0.0	-16.23	297.75	2.83	-13.40
COC1=CC=CC(C(C)C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911873	0	39	0.0	-14.75	314.11	3.96	-10.79
CC1CCN(C(=O)CCOCC2=CC=CC=C2)S1(=O)=O	REAL250004911874	0	39	0.0	-14.58	327.17	4.28	-10.30
CC1CCN(C(=O)CN2C=CC3=CC=CC=C32)S1(=O)=O	REAL250004911875	0	36	0.0	-16.66	304.86	5.61	-11.05
CC1=CC=C2OC(C(=O)N3CCC(C)S3(=O)=O)=CC2=C1	REAL250004911876	0	35	0.0	-18.90	295.97	5.72	-13.18
CC1CCN(C(=O)C2=CC3=CC=CC=C3N2C)S1(=O)=O	REAL250004911877	0	36	0.0	-18.68	290.80	4.89	-13.79
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004911878	0	38	0.0	-12.75	313.16	5.48	-7.27
CC1CCN(C(=O)CCC2=NC=CS2)S1(=O)=O	REAL250004911879	0	31	0.0	-14.67	278.20	2.09	-12.58
CC(C)CCSCC(=O)N1CCC(C)S1(=O)=O	REAL250004911880	0	38	0.0	-13.62	316.70	4.64	-8.98
CC(C)COC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911881	0	38	0.0	-13.99	301.76	3.74	-10.25
CC1CCN(C(=O)CC2=CC3=CC=CC=C3O2)S1(=O)=O	REAL250004911882	0	35	0.0	-17.55	299.86	4.70	-12.85
CC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911883	0	32	0.0	-14.00	283.80	4.08	-9.92
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)SC=C1	REAL250004911884	0	32	0.0	-14.09	268.17	4.15	-9.94
CC1CCN(C(=O)C2=CC(C(N)=O)=CS2)S1(=O)=O	REAL250004911885	0	30	0.0	-20.17	266.83	-0.49	-20.66
CC1CCN(C(=O)CS(C)(=O)=O)S1(=O)=O	REAL250004911886	0	28	0.0	-23.72	253.27	-1.79	-25.51
CC1CCN(C(=O)C2=CC=C3NC(=O)OC3=C2)S1(=O)=O	REAL250004911887	0	32	0.0	-16.38	271.49	0.73	-15.65
CCC1=NC(CC(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004911888	0	34	0.0	-16.59	298.90	2.79	-13.80
CC(OCC1CC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911889	0	36	0.0	-28.75	295.61	3.49	-25.26
CC1CCN(C(=O)CC2CCCCC2C)S1(=O)=O	REAL250004911890	0	41	0.0	-11.66	301.93	4.71	-6.95
COCC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004911891	0	32	0.0	-18.98	285.81	1.20	-17.78
CC1CCN(C(=O)CC(C2CC2)C2CC2)S1(=O)=O	REAL250004911892	0	39	0.0	-11.38	310.41	5.46	-5.92
CCC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911893	0	31	0.0	-14.50	269.30	2.35	-12.15
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC([N+](=O)[O-])=C1	REAL250004911894	0	34	0.0	-15.36	288.71	4.60	-10.76
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(=O)N1	REAL250004911895	0	32	0.0	-26.11	277.25	0.84	-25.27
COCCOCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911896	0	36	0.0	-15.44	300.88	0.49	-14.95
CC(OCC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911897	0	39	0.0	-15.58	320.06	5.30	-10.28
CC1CCN(C(=O)CC(C)(C)C2=CC=CC=C2)S1(=O)=O	REAL250004911898	0	41	0.0	-12.29	317.14	5.73	-6.56
CC(=CC(=O)N1CCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004911899	0	36	0.0	-13.88	307.86	5.52	-8.36
CC(C)CCOCC(=O)N1CCC(C)S1(=O)=O	REAL250004911900	0	38	0.0	-14.52	306.74	3.67	-10.85
CC1CCN(C(=O)COCCC2=CC=CC=C2)S1(=O)=O	REAL250004911901	0	39	0.0	-15.31	327.64	5.39	-9.92
CC1CCN(C(=O)C2=CSC(C3CC3)=N2)S1(=O)=O	REAL250004911902	0	32	0.0	-17.79	282.00	3.66	-14.13
C=CCCOC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911903	0	36	0.0	-14.01	294.47	3.60	-10.41
CC1=C2OC(C(=O)N3CCC(C)S3(=O)=O)=CC2=CC=C1	REAL250004911904	0	35	0.0	-19.48	296.01	5.70	-13.78
CC1CCN(C(=O)C2=CC=C3COCC3=C2)S1(=O)=O	REAL250004911905	0	34	0.0	-16.73	275.38	2.56	-14.17
CC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911906	0	28	0.0	-14.74	247.83	1.60	-13.14
CC(CC1=CC=C(F)C=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911907	0	38	0.0	-23.58	316.74	5.29	-18.29
CC(CC1=CC=CC(F)=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911908	0	38	0.0	-14.25	315.28	5.44	-8.81
CC1=CC=C([N+](=O)[O-])C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911909	0	34	0.0	-18.54	292.52	4.66	-13.88
CC1CCN(C(=O)C=CC2=CSC=N2)S1(=O)=O	REAL250004911910	0	29	0.0	-19.53	267.98	1.85	-17.68
CCC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911911	0	34	0.0	-14.67	286.67	2.95	-11.72
CC(CC(=O)N1CCC(C)S1(=O)=O)C1CCCCC1	REAL250004911912	0	44	0.0	-11.54	326.42	5.57	-5.97
CC1=NN(C)C(C)=C1C(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911913	0	41	0.0	-31.25	321.69	2.96	-28.29
CC1CCN(C(=O)C2=CC=C(C(N)=O)N=C2)S1(=O)=O	REAL250004911914	0	32	0.0	-17.23	271.32	-1.77	-19.00
CC1CCN(C(=O)CC2=CN(C)N=C2)S1(=O)=O	REAL250004911915	0	32	0.0	-17.10	274.56	1.97	-15.13
CCN1N=C(C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911916	0	35	0.0	-16.18	283.15	2.57	-13.61
CC1=CC=CC(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911917	0	35	0.0	-14.19	293.39	4.83	-9.36
CC1=CC([N+](=O)[O-])=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911918	0	34	0.0	-14.25	292.28	4.66	-9.59
CC1CCN(C(=O)C2CCCCCC2)S1(=O)=O	REAL250004911919	0	38	0.0	-23.49	286.00	3.92	-19.57
CC1CCN(C(=O)CC2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004911920	0	33	0.0	-14.91	292.86	4.56	-10.35
CC1CCN(C(=O)C2=CC=CC(F)=C2F)S1(=O)=O	REAL250004911921	0	29	0.0	-17.10	257.81	3.54	-13.56
CC1CCN(C(=O)CC2CCCC(C)C2)S1(=O)=O	REAL250004911922	0	41	0.0	-11.69	305.33	4.82	-6.87
CC1CCN(C(=O)C2=CC=C(C(F)F)C=C2)S1(=O)=O	REAL250004911923	0	32	0.0	-15.95	271.54	4.14	-11.81
CC(C)C1=NC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004911924	0	34	0.0	-17.21	293.26	3.46	-13.75
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1F	REAL250004911925	0	38	0.0	-14.54	311.88	5.43	-9.11
CC1CCN(C(=O)CC2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004911926	0	32	0.0	-13.58	288.72	4.68	-8.90
CC1=NOC(C)=C1C(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911927	0	37	0.0	-27.70	297.50	3.04	-24.66
CC1=NN2C=CC=NC2=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911928	0	34	0.0	-25.71	296.16	2.79	-22.92
CC1CCN(C(=O)C2CCOC3=CC=CC=C32)S1(=O)=O	REAL250004911929	0	37	0.0	-15.65	299.51	3.76	-11.89
CCC1=CC=C(C(C)C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911930	0	41	0.0	-12.53	327.88	6.09	-6.44
CCSC(C(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004911931	0	38	0.0	-13.44	305.15	4.40	-9.04
CC(C)CC(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911932	0	40	0.0	-11.70	307.09	4.49	-7.21
CCCCCCC(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911933	0	46	0.0	-11.66	354.18	6.32	-5.34
CC1=CC=C(F)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911934	0	32	0.0	-17.47	273.43	4.13	-13.34
CC1CCN(C(=O)CCN2CCCC2=O)S1(=O)=O	REAL250004911935	0	36	0.0	-20.02	297.80	2.24	-17.78
CC1=CC=C(C)C(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911936	0	38	0.0	-14.32	310.17	5.32	-9.00
CC(C)CCC(=O)NCC(=O)N1CCC(C)S1(=O)=O	REAL250004911937	0	41	0.0	-17.06	331.26	1.71	-15.35
CC1CCN(C(=O)CC2CC3CCC2C3)S1(=O)=O	REAL250004911938	0	39	0.0	-12.05	297.01	4.76	-7.29
CC1CCN(C(=O)CCCN2C=CC=N2)S1(=O)=O	REAL250004911939	0	35	0.0	-17.75	295.64	2.95	-14.80
CCOCCOC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911940	0	39	0.0	-16.13	315.64	2.47	-13.66
CC1=CC=C(C(C)C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911941	0	38	0.0	-12.79	306.41	5.32	-7.47
CNC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004911942	0	35	0.0	-16.86	293.18	-0.17	-17.03
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1Cl	REAL250004911943	0	32	0.0	-14.37	275.16	4.33	-10.04
CC1CCN(C(=O)C2=CC=CN(C)C2=O)S1(=O)=O	REAL250004911944	0	32	0.0	-28.31	276.02	2.14	-26.17
CC1CCN(C(=O)C2=CC=CC(C(F)F)=C2)S1(=O)=O	REAL250004911945	0	32	0.0	-16.08	272.29	4.06	-12.02
CCC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004911946	0	41	0.0	-12.68	325.71	5.99	-6.69
CC1CCN(C(=O)C2CCC3=CC=CC=C32)S1(=O)=O	REAL250004911947	0	36	0.0	-15.12	293.98	5.15	-9.97
COC(=O)NCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911948	0	33	0.0	-16.88	283.37	-1.09	-17.97
CC(=O)N1CCCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004911949	0	39	0.0	-26.01	309.67	2.32	-23.69
CC1CCN(C(=O)CN2N=CC3=CC=CC=C32)S1(=O)=O	REAL250004911950	0	35	0.0	-19.28	300.67	3.74	-15.54
CC1=CC=CC=C1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911951	0	38	0.0	-13.31	308.74	5.45	-7.86
COC(=O)N(C)CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911952	0	39	0.0	-18.72	324.45	2.30	-16.42
COC(=O)NCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911953	0	36	0.0	-16.56	304.80	-0.29	-16.85
CC1CCN(C(=O)CC2=CCCCC2)S1(=O)=O	REAL250004911954	0	36	0.0	-12.84	287.60	4.40	-8.44
CC1CCN(C(=O)CCCC(C)(C)C)S1(=O)=O	REAL250004911955	0	40	0.0	-11.86	309.97	4.43	-7.43
COC(=O)CSCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911956	0	35	0.0	-17.28	311.72	3.35	-13.93
CCC(CC(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004911957	0	40	0.0	-11.29	295.34	4.11	-7.18
CC1CCN(C(=O)C2=CN=C(C3CC3)S2)S1(=O)=O	REAL250004911958	0	32	0.0	-14.87	279.42	3.25	-11.62
CC1CCN(C(=O)C2=CC=C3C(=C2)N=NN3C)S1(=O)=O	REAL250004911959	0	34	0.0	-17.62	282.96	1.72	-15.90
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1F	REAL250004911960	0	32	0.0	-13.99	266.45	3.92	-10.07
CC1CCN(C(=O)COCC2CCCO2)S1(=O)=O	REAL250004911961	0	37	0.0	-18.13	303.61	2.02	-16.11
CC1CCN(C(=O)C2=COC3=CC=CC=C23)S1(=O)=O	REAL250004911962	0	32	0.0	-17.97	268.21	3.75	-14.22
CC1CCN(C(=O)C2COC3=CC=CC=C32)S1(=O)=O	REAL250004911963	0	34	0.0	-14.43	277.35	3.34	-11.09
CCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004911964	0	39	0.0	-15.66	311.07	4.21	-11.45
CC1CCN(C(=O)C=CC2CCOCC2)S1(=O)=O	REAL250004911965	0	37	0.0	-14.37	299.57	2.67	-11.70
CC1CCN(C(=O)CCCS(C)(=O)=O)S1(=O)=O	REAL250004911966	0	34	0.0	-23.80	296.81	-0.49	-24.29
CC1=NN(C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911967	0	32	0.0	-16.47	262.09	1.65	-14.82
CSC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004911968	0	30	0.0	-15.26	270.86	3.82	-11.44
CC(CC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911969	0	38	0.0	-23.12	310.29	5.22	-17.90
CCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004911970	0	32	0.0	-19.05	265.76	1.91	-17.14
COC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004911971	0	31	0.0	-16.45	261.08	-2.11	-18.56
CC1CCN(C(=O)CCCN2C=CC=CC2=O)S1(=O)=O	REAL250004911972	0	38	0.0	-23.57	318.45	4.05	-19.52
CC1CCN(C(=O)CC2=CC=C(Cl)N=C2)S1(=O)=O	REAL250004911973	0	31	0.0	-14.82	283.46	2.81	-12.01
CC1CCN(C(=O)C2=CN3C=NN=C3C=C2)S1(=O)=O	REAL250004911974	0	31	0.0	-19.10	271.61	4.61	-14.49
CC1CCN(C(=O)COC2CCCCC2C)S1(=O)=O	REAL250004911975	0	42	0.0	-14.53	325.87	4.96	-9.57
CC(C)NC(=O)CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911976	0	41	0.0	-19.69	334.96	1.93	-17.76
CC1CCN(C(=O)CC2CCOCC2)S1(=O)=O	REAL250004911977	0	36	0.0	-12.72	282.66	2.06	-10.66
CC1CCN(C(=O)CCC2=CSC=N2)S1(=O)=O	REAL250004911978	0	31	0.0	-15.41	277.70	2.00	-13.41
CC1=NN=C2C=CC(C(=O)N3CCC(C)S3(=O)=O)=CN12	REAL250004911979	0	34	0.0	-19.46	294.24	4.44	-15.02
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1F	REAL250004911980	0	35	0.0	-14.98	290.13	4.76	-10.22
CC1CCN(C(=O)C2=NC=CC3=CC=CC=C32)S1(=O)=O	REAL250004911981	0	34	0.0	-18.95	280.89	5.02	-13.93
CCNC(=O)CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911982	0	38	0.0	-19.74	314.34	1.13	-18.61
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004911983	0	36	0.0	-15.35	292.68	3.35	-12.00
CC1CCN(C(=O)CCC(=O)C2=CC=CC=C2)S1(=O)=O	REAL250004911984	0	37	0.0	-17.25	313.31	4.80	-12.45
CC1CCN(C(=O)C2CC3=CC=CC=C32)S1(=O)=O	REAL250004911985	0	33	0.0	-15.45	276.96	4.68	-10.77
CC1CCN(C(=O)C2CCCC(C)C2)S1(=O)=O	REAL250004911986	0	38	0.0	-23.99	284.75	3.90	-20.09
CC1=NN(C)C=C1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911987	0	38	0.0	-17.00	316.93	3.31	-13.69
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC(F)=C1	REAL250004911988	0	38	0.0	-13.17	313.22	5.47	-7.70
CC1=NC(CCC(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004911989	0	34	0.0	-15.62	299.65	2.69	-12.93
CC(=CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1C	REAL250004911990	0	39	0.0	-14.73	319.29	5.99	-8.74
CC1CCN(C(=O)COC2CCOCC2)S1(=O)=O	REAL250004911991	0	37	0.0	-15.82	299.35	1.82	-14.00
CCCCC(CC)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911992	0	43	0.0	-11.61	325.28	5.27	-6.34
CC1CCN(C(=O)CC2CCC3=CC=CC=C32)S1(=O)=O	REAL250004911993	0	39	0.0	-13.67	309.68	5.92	-7.75
CC1CCN(C(=O)COC2CCCC(C)C2)S1(=O)=O	REAL250004911994	0	42	0.0	-14.54	329.29	4.82	-9.72
CC1=CC=CC=C1C(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911995	0	41	0.0	-12.96	324.35	5.94	-7.02
CC1CCN(C(=O)C2CSC3=CC=CC=C32)S1(=O)=O	REAL250004911996	0	34	0.0	-29.15	295.87	4.69	-24.46
CC1CCN(C(=O)C2CCSCC2)S1(=O)=O	REAL250004911997	0	33	0.0	-12.03	271.09	3.42	-8.61
CC(C)N1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004911998	0	35	0.0	-19.94	289.05	3.13	-16.81
CC(CC1CCCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911999	0	44	0.0	-11.63	327.23	5.67	-5.96
CC1CCN(C(=O)CC2CCC(C)CC2)S1(=O)=O	REAL250004912000	0	41	0.0	-11.71	312.67	5.03	-6.68
CC1=NOC(COCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912001	0	34	0.0	-19.13	297.73	0.21	-18.92
CC(CC1CCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912002	0	41	0.0	-11.60	311.50	5.04	-6.56
CCC(CC1CCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912003	0	44	0.0	-12.02	326.40	5.52	-6.50
CC1CCN(C(=O)CCC2CCCCO2)S1(=O)=O	REAL250004912004	0	39	0.0	-13.64	307.98	3.10	-10.54
CCC(OC1CCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912005	0	42	0.0	-12.83	323.21	4.91	-7.92
CC(OC1CCCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912006	0	42	0.0	-14.12	323.05	4.95	-9.17
CC(OC1CCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912007	0	39	0.0	-28.20	305.11	3.89	-24.31
COC1=CC=C(C(C)C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912008	0	39	0.0	-13.64	315.97	3.97	-9.67
CC1CCN(C(=O)C2CC3CCC2O3)S1(=O)=O	REAL250004912009	0	34	0.0	-12.75	260.98	1.58	-11.17
CNC(=O)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912010	0	36	0.0	-25.95	296.64	1.55	-24.40
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC(F)=C1	REAL250004912011	0	35	0.0	-13.32	292.82	4.76	-8.56
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N=NN1C	REAL250004912012	0	31	0.0	-22.49	260.86	0.86	-21.63
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CS1	REAL250004912013	0	32	0.0	-12.92	280.09	3.87	-9.05
CC1CCN(C(=O)C2=CC3=C(C=CO3)S2)S1(=O)=O	REAL250004912014	0	29	0.0	-17.32	258.49	3.07	-14.25
CC(CC1=CC=CC=C1F)C(=O)N1CCC(C)S1(=O)=O	REAL250004912015	0	38	0.0	-14.30	308.20	5.33	-8.97
CC1=CC=CC(C(C)C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912016	0	38	0.0	-12.88	306.04	5.33	-7.55
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CSC=C1	REAL250004912017	0	32	0.0	-11.90	277.69	3.64	-8.26
CCOC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004912018	0	35	0.0	-14.83	288.50	0.96	-13.87
CCCCSCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912019	0	38	0.0	-12.68	320.93	4.89	-7.79
CC1CCN(C(=O)C=CC2CCCCC2)S1(=O)=O	REAL250004912020	0	39	0.0	-13.42	308.62	5.06	-8.36
CSCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912021	0	35	0.0	-13.05	299.41	3.97	-9.08
CC1CCN(C(=O)C2=C3C=CN(C)C3=CC=C2)S1(=O)=O	REAL250004912022	0	36	0.0	-20.64	299.52	5.18	-15.46
CCCNC(=O)CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912023	0	41	0.0	-19.73	335.83	1.90	-17.83
CC(=O)C1=CSC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912024	0	31	0.0	-18.85	273.62	3.19	-15.66
CC1=NC(C(=O)N2CCC(C)S2(=O)=O)=C2C=CC=CN12	REAL250004912025	0	35	0.0	-25.29	292.96	5.48	-19.81
CC1CCN(C(=O)CCCOC2=CC=CN=C2)S1(=O)=O	REAL250004912026	0	38	0.0	-15.70	318.00	2.79	-12.91
CC1CCN(C(=O)C2CCC(C)CC2)S1(=O)=O	REAL250004912027	0	38	0.0	-11.77	284.69	4.21	-7.56
CC1CCN(C(=O)C2=C3C=CC=CN3N=C2)S1(=O)=O	REAL250004912028	0	32	0.0	-23.33	266.69	3.03	-20.30
CC1CCN(C(=O)C2CCCCCCC2)S1(=O)=O	REAL250004912029	0	41	0.0	-23.34	294.42	4.26	-19.08
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CO1	REAL250004912030	0	32	0.0	-15.13	269.43	3.50	-11.63
CC1=CC(F)=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912031	0	32	0.0	-16.79	266.92	4.00	-12.79
CC1CCC(CCC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912032	0	39	0.0	-14.27	311.14	3.06	-11.21
CCCC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912033	0	34	0.0	-14.13	290.92	3.13	-11.00
CCCCCCC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912034	0	43	0.0	-12.06	335.31	5.53	-6.53
CC1CCN(C(=O)C2=CN=C3C=CSC3=C2)S1(=O)=O	REAL250004912035	0	31	0.0	-17.34	271.69	2.67	-14.67
CC1CCN(C(=O)CCC2CCOCC2)S1(=O)=O	REAL250004912036	0	39	0.0	-13.09	305.01	2.75	-10.34
CC1=CC=C(C(C)C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912037	0	35	0.0	-29.53	291.69	4.10	-25.43
CC1CCN(C(=O)CCCC2CCCC2)S1(=O)=O	REAL250004912038	0	41	0.0	-11.97	319.85	5.37	-6.60
CC1CCN(C(=O)C2=NN(C)C(C3CC3)=C2)S1(=O)=O	REAL250004912039	0	36	0.0	-19.88	299.03	3.77	-16.11
CC1CCN(C(=O)C2=CC=CC(F)=C2Cl)S1(=O)=O	REAL250004912040	0	29	0.0	-15.55	266.09	3.94	-11.61
CCCCCC(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912041	0	43	0.0	-11.62	332.68	5.54	-6.08
CC(C(=O)N1CCC(C)S1(=O)=O)C1CCCC1	REAL250004912042	0	38	0.0	-24.40	291.18	4.04	-20.36
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1	REAL250004912043	0	32	0.0	-16.89	273.33	4.13	-12.76
CC1=CSC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912044	0	29	0.0	-14.37	256.65	3.06	-11.31
CC1CCN(C(=O)CC2=CC(F)=CC=C2F)S1(=O)=O	REAL250004912045	0	32	0.0	-14.34	283.85	4.26	-10.08
CC1CCN(C(=O)C2=CC=C(C#N)S2)S1(=O)=O	REAL250004912046	0	27	0.0	-14.59	252.65	3.31	-11.28
CC1=CC(C)=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912047	0	32	0.0	-17.66	267.22	4.13	-13.53
CC1CCN(C(=O)C2=CN(CC(N)=O)N=N2)S1(=O)=O	REAL250004912048	0	32	0.0	-33.26	281.02	-2.61	-35.87
C#CCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912049	0	35	0.0	-16.59	296.43	4.05	-12.54
C=CCOCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912050	0	36	0.0	-13.68	301.61	2.57	-11.11
CC1CCN(C(=O)C2CC2C2CCCCC2)S1(=O)=O	REAL250004912051	0	42	0.0	-12.72	325.71	5.78	-6.94
CC(C)CC(=O)NCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912052	0	41	0.0	-17.97	331.06	1.67	-16.30
CC1CCN(C(=O)CCC(F)(F)F)S1(=O)=O	REAL250004912053	0	28	0.0	-12.37	251.31	2.34	-10.03
CC1CCN(C(=O)CC2CCCCCC2)S1(=O)=O	REAL250004912054	0	41	0.0	-11.80	303.86	4.82	-6.98
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004912055	0	35	0.0	-14.77	292.35	2.43	-12.34
CC1CCN(C(=O)CCC2=COC=C2)S1(=O)=O	REAL250004912056	0	32	0.0	-14.51	274.11	2.93	-11.58
CC1CCN(C(=O)CCC2CCCOC2)S1(=O)=O	REAL250004912057	0	39	0.0	-13.09	305.22	2.76	-10.33
CC1=CC=CN=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912058	0	31	0.0	-17.21	255.64	3.47	-13.74
CC1CCN(C(=O)C2=CN=C3C(=C2)C=NN3C)S1(=O)=O	REAL250004912059	0	34	0.0	-19.79	283.90	2.31	-17.48
CC1CCN(C(=O)CCOC2CCOCC2)S1(=O)=O	REAL250004912060	0	40	0.0	-14.23	320.36	1.51	-12.72
CC1CCN(C(=O)C2C(C)(C)C2(C)C)S1(=O)=O	REAL250004912061	0	38	0.0	-12.84	291.36	4.14	-8.70
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(F)C=C1F	REAL250004912062	0	32	0.0	-13.98	278.21	4.18	-9.80
CC1CCN(C(=O)CCC2CCOC2)S1(=O)=O	REAL250004912063	0	36	0.0	-13.28	288.66	2.00	-11.28
CC1CCN(C(=O)C2=CC(C#N)=CS2)S1(=O)=O	REAL250004912064	0	27	0.0	-13.89	251.95	3.13	-10.76
CC(C)C1=NN(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912065	0	38	0.0	-16.14	301.63	3.01	-13.13
CC(C)C1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004912066	0	38	0.0	-19.59	309.15	3.51	-16.08
COC1=CSC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912067	0	30	0.0	-14.57	261.58	2.05	-12.52
CC(C)CCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912068	0	43	0.0	-11.94	336.74	5.58	-6.36
CC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912069	0	35	0.0	-14.84	296.08	3.91	-10.93
COC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912070	0	32	0.0	-16.28	261.42	2.10	-14.18
CC1CCN(C(=O)COC2CCOC2)S1(=O)=O	REAL250004912071	0	34	0.0	-17.18	281.71	1.00	-16.18
CC1CCN(C(=O)C2CC23CCCC3)S1(=O)=O	REAL250004912072	0	36	0.0	-12.88	284.55	4.45	-8.43
CC1CCN(C(=O)C2CC(F)(F)C2)S1(=O)=O	REAL250004912073	0	29	0.0	-11.83	248.21	2.71	-9.12
CC1CCN(C(=O)C2=C3CCCCC3=NN2C)S1(=O)=O	REAL250004912074	0	39	0.0	-17.49	314.54	3.51	-13.98
CCC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912075	0	41	0.0	-15.33	318.00	5.84	-9.49
CC1CCN(C(=O)C2=CC=CC(Cl)=C2F)S1(=O)=O	REAL250004912076	0	29	0.0	-16.28	267.69	3.97	-12.31
CC1CCN(C(=O)CC2=CC=C(F)C=C2F)S1(=O)=O	REAL250004912077	0	32	0.0	-14.49	283.51	4.27	-10.22
CC1CCN(C(=O)CC2=CC=C(F)C(F)=C2)S1(=O)=O	REAL250004912078	0	32	0.0	-14.42	284.40	4.29	-10.13
CC1CCN(C(=O)CC2=C(F)C=CC=C2F)S1(=O)=O	REAL250004912079	0	32	0.0	-16.76	282.37	4.23	-12.53
CC1CCN(C(=O)C2CC2CC2=CC=CC=C2)S1(=O)=O	REAL250004912080	0	39	0.0	-13.21	319.00	6.40	-6.81
CC1CCN(C(=O)CC2=CC=CC(F)=C2F)S1(=O)=O	REAL250004912081	0	32	0.0	-17.56	283.70	4.27	-13.29
CC(C)CC(C)OCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912082	0	44	0.0	-12.93	347.01	4.09	-8.84
CC1CCN(C(=O)CC2CCCCO2)S1(=O)=O	REAL250004912083	0	36	0.0	-14.14	286.11	3.09	-11.05
CCN(CC)C(=O)CCC(=O)N1CCC(C)S1(=O)=O	REAL250004912084	0	41	0.0	-18.12	330.90	3.38	-14.74
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1F	REAL250004912085	0	33	0.0	-14.92	275.45	2.59	-12.33
CC1=CC(Cl)=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912086	0	32	0.0	-15.66	277.24	4.44	-11.22
CC1CCN(C(=O)C2=NN(C3CCCC3)C=C2)S1(=O)=O	REAL250004912087	0	39	0.0	-18.95	310.04	4.33	-14.62
CC1CCN(C(=O)C2=CC=NN2C2CCCC2)S1(=O)=O	REAL250004912088	0	39	0.0	-15.67	303.94	4.04	-11.63
CC(C)N1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912089	0	35	0.0	-15.75	280.98	2.70	-13.05
CC1CCN(C(=O)CC2=CC=CN=C2)S1(=O)=O	REAL250004912090	0	31	0.0	-15.28	266.58	2.39	-12.89
CC1CCN(C(=O)C2CCC(C)(C)CC2)S1(=O)=O	REAL250004912091	0	41	0.0	-12.05	306.14	4.56	-7.49
CC1CCN(C(=O)C2CCNC(=O)C2)S1(=O)=O	REAL250004912092	0	33	0.0	-17.32	267.97	-0.25	-17.57
CCC(CC)N1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912093	0	41	0.0	-15.60	319.12	4.19	-11.41
CC1=NOC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912094	0	33	0.0	-15.25	284.97	0.57	-14.68
CC(C)OC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912095	0	38	0.0	-16.97	303.68	2.31	-14.66
COC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912096	0	32	0.0	-17.99	284.65	3.46	-14.53
CC1=CC(F)=C(C(=O)N2CCC(C)S2(=O)=O)C=C1F	REAL250004912097	0	32	0.0	-15.97	278.66	4.18	-11.79
CCC(CC)N1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912098	0	41	0.0	-19.15	327.62	4.64	-14.51
CC(C)OC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004912099	0	38	0.0	-14.90	308.63	1.89	-13.01
CNC(=O)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912100	0	35	0.0	-18.06	291.87	1.49	-16.57
CC(C)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912101	0	37	0.0	-17.54	300.03	4.58	-12.96
CC1CCN(C(=O)C2=CN=CC(F)=C2)S1(=O)=O	REAL250004912102	0	28	0.0	-14.66	240.71	1.57	-13.09
CC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912103	0	31	0.0	-15.62	255.72	2.15	-13.47
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1Cl	REAL250004912104	0	32	0.0	-13.98	275.18	4.32	-9.66
CC1CCC(CC(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912105	0	38	0.0	-11.85	295.71	4.42	-7.43
CC1CCC(=CC(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912106	0	36	0.0	-13.79	288.05	4.39	-9.40
CC1CCN(C(=O)CNC(=O)C2=CC=CC=C2)S1(=O)=O	REAL250004912107	0	36	0.0	-18.14	306.10	1.96	-16.18
CC1CCN(C(=O)CCC2=NN=CN2)S1(=O)=O	REAL250004912108	0	31	0.0	-20.99	267.41	2.39	-18.60
CC1CCN(C(=O)CCC2=NNC=N2)S1(=O)=O	REAL250004912108	1	31	0.0	-19.02	268.00	1.98	-17.04
CC1CCN(C(=O)CC2CCSCC2)S1(=O)=O	REAL250004912109	0	36	0.0	-12.22	291.45	4.13	-8.09
CCOC(CC(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004912110	0	41	0.0	-13.17	320.53	3.96	-9.21
CC1CCN(C(=O)CN2C=C(C3CC3)N=N2)S1(=O)=O	REAL250004912111	0	35	0.0	-20.61	297.91	2.35	-18.26
CC1=C(C)OC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912112	0	32	0.0	-17.71	269.21	4.05	-13.66
COC(=O)CC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912113	0	34	0.0	-15.24	282.23	2.46	-12.78
C=CCC(CC=C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912114	0	36	0.0	-11.76	290.12	4.24	-7.52
CC1CCN(C(=O)C2=CC=C3SC=CC3=C2)S1(=O)=O	REAL250004912115	0	32	0.0	-16.30	276.78	4.60	-11.70
CC1CCN(C(=O)C2=CC=C(C3CC3)S2)S1(=O)=O	REAL250004912116	0	33	0.0	-14.90	282.43	5.05	-9.85
CC1CCN(C(=O)C2=CC(F)=CC(Cl)=C2)S1(=O)=O	REAL250004912117	0	29	0.0	-13.85	262.25	3.85	-10.00
CCC1CCC(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912118	0	36	0.0	-14.64	283.12	3.48	-11.16
CC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1F	REAL250004912119	0	32	0.0	-17.49	271.84	4.12	-13.37
CCN1N=CC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004912120	0	36	0.0	-16.11	306.10	3.15	-12.96
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1CC(C)C	REAL250004912121	0	41	0.0	-18.74	321.00	3.93	-14.81
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N=C1	REAL250004912122	0	31	0.0	-17.11	261.33	3.45	-13.66
CC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912123	0	32	0.0	-16.07	274.64	3.13	-12.94
CC1CCN(C(=O)CSCC(F)(F)F)S1(=O)=O	REAL250004912124	0	29	0.0	-14.73	275.05	2.98	-11.75
CCCC(C(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004912125	0	40	0.0	-11.12	297.21	4.52	-6.60
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1F	REAL250004912126	0	35	0.0	-14.32	287.12	4.56	-9.76
CC(C)N1C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912127	0	36	0.0	-17.65	284.42	4.20	-13.45
CC1=CC=C(Cl)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912128	0	32	0.0	-14.84	281.05	4.51	-10.33
COC1=NC=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912129	0	32	0.0	-18.54	272.06	0.31	-18.23
CCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912130	0	35	0.0	-14.44	288.27	0.93	-13.51
CC(C)[C@H]1CC[C@H](C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912131	0	44	0.0	-24.02	330.12	5.22	-18.80
CC1CCN(C(=O)CN(C)C(=O)C2CC2)S1(=O)=O	REAL250004912132	0	36	0.0	-20.31	300.34	2.72	-17.59
CC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1Cl	REAL250004912133	0	32	0.0	-15.99	278.98	4.46	-11.53
CC1CCN(C(=O)CC2(C)CCCCC2)S1(=O)=O	REAL250004912134	0	41	0.0	-11.40	299.46	4.69	-6.71
CC1CCN(C(=O)C2=CC=C3C(=C2)N=CN3C)S1(=O)=O	REAL250004912135	0	35	0.0	-25.08	288.12	4.56	-20.52
CC1CCN(C(=O)C2SCCS2)S1(=O)=O	REAL250004912136	0	28	0.0	-23.74	253.99	2.50	-21.24
CC(C(=O)N1CCC(C)S1(=O)=O)C1CCOCC1	REAL250004912137	0	39	0.0	-13.24	300.08	2.39	-10.85
C=CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912138	0	39	0.0	-12.86	321.08	6.00	-6.86
CC1CCN(C(=O)C2CSCCS2)S1(=O)=O	REAL250004912139	0	31	0.0	-14.20	274.35	3.24	-10.96
CSC(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912140	0	32	0.0	-13.71	272.23	2.96	-10.75
CCN(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912141	0	40	0.0	-14.20	324.37	5.32	-8.88
CC1=CN2C(C(=O)N3CCC(C)S3(=O)=O)=CN=C2C=C1	REAL250004912142	0	35	0.0	-22.87	286.09	4.23	-18.64
CCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912143	0	34	0.0	-21.40	287.00	1.96	-19.44
CC1=CC(F)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912144	0	32	0.0	-13.40	270.51	4.07	-9.33
CC(C)OC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912145	0	38	0.0	-15.78	300.97	3.79	-11.99
CCC(SC)C(=O)N1CCC(C)S1(=O)=O	REAL250004912146	0	32	0.0	-12.77	274.49	2.91	-9.86
CC(C)C1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912147	0	34	0.0	-14.31	290.20	2.95	-11.36
CC1CCN(C(=O)COC2(C)CCC2)S1(=O)=O	REAL250004912148	0	36	0.0	-15.22	289.57	3.40	-11.82
CCCCN1N=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912149	0	41	0.0	-18.73	324.15	3.94	-14.79
CC1CCN(C(=O)C2=CC=C(C(N)=O)O2)S1(=O)=O	REAL250004912150	0	30	0.0	-16.21	266.33	-0.52	-16.73
CC1=C2NC(C(=O)N3CCC(C)S3(=O)=O)=CC2=CC=C1	REAL250004912151	0	36	0.0	-17.83	295.12	4.69	-13.14
CCC(=O)N1CCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912152	0	39	0.0	-17.75	309.07	2.67	-15.08
CC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912153	0	37	0.0	-15.10	294.42	3.34	-11.76
CC1=C(C2CC2C(=O)N2CCC(C)S2(=O)=O)SC=C1	REAL250004912154	0	36	0.0	-14.05	311.26	5.23	-8.82
CC1CCN(C(=O)CC2CCC(C)(C)CC2)S1(=O)=O	REAL250004912155	0	44	0.0	-11.67	325.56	5.33	-6.34
CC1=CC(Cl)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912156	0	32	0.0	-13.29	280.83	4.51	-8.78
CC(CCC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912157	0	41	0.0	-13.18	328.87	6.10	-7.08
CC1CCN(C(=O)C2=CC=CC3=C2OC(=O)N3)S1(=O)=O	REAL250004912158	0	32	0.0	-22.81	278.13	0.96	-21.85
CCOC(=O)NCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912159	0	39	0.0	-16.34	326.67	0.63	-15.71
CC1CCN(C(=O)CC2CCCCC2(C)C)S1(=O)=O	REAL250004912160	0	44	0.0	-11.61	318.58	5.07	-6.54
CC1CCN(C(=O)CC2CSCCS2)S1(=O)=O	REAL250004912161	0	34	0.0	-13.55	294.08	4.01	-9.54
CC1CCN(C(=O)C2=C3CCCCN3N=C2)S1(=O)=O	REAL250004912162	0	36	0.0	-19.31	282.85	2.68	-16.63
CC1=NC(C(=O)N2CCC(C)S2(=O)=O)=C(C)S1	REAL250004912163	0	31	0.0	-17.25	269.19	2.95	-14.30
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)SC=N1	REAL250004912164	0	31	0.0	-14.19	264.70	2.19	-12.00
CCCC1CC(C(=O)N2CCC(C)S2(=O)=O)CCO1	REAL250004912165	0	42	0.0	-12.71	326.75	3.62	-9.09
CC1CCN(C(=O)CCCC2=CSC=C2)S1(=O)=O	REAL250004912166	0	35	0.0	-13.17	304.57	4.69	-8.48
CC(=O)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912167	0	34	0.0	-24.16	281.46	3.67	-20.49
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912168	0	34	0.0	-16.72	279.90	3.66	-13.06
CCC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912169	0	37	0.0	-16.58	302.44	4.54	-12.04
CC(=O)CCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912170	0	42	0.0	-17.04	342.37	4.99	-12.05
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1	REAL250004912171	0	34	0.0	-17.82	292.45	3.83	-13.99
CC1=CC=NC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004912172	0	35	0.0	-16.86	294.47	3.40	-13.46
COC(=O)C1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912173	0	33	0.0	-15.15	290.18	1.54	-13.61
CC1CCN(C(=O)C2=CC=NC(C3CC3)=C2)S1(=O)=O	REAL250004912174	0	35	0.0	-15.27	284.67	3.53	-11.74
CC1CCN(C(=O)C2CCCCS2)S1(=O)=O	REAL250004912175	0	33	0.0	-13.98	272.15	3.48	-10.50
CCC(C)CCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912176	0	43	0.0	-11.90	333.47	5.46	-6.44
CC1CCN(C(=O)CN(C)C2CCSC2)S1(=O)=O	REAL250004912177	0	38	0.0	-13.44	304.51	1.93	-11.51
CC1=CC(C)=C(CC(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004912178	0	41	0.0	-14.30	327.50	5.85	-8.45
COCCCOCC(=O)N1CCC(C)S1(=O)=O	REAL250004912179	0	36	0.0	-16.28	301.35	1.44	-14.84
CCCCCC(CC)C(=O)N1CCC(C)S1(=O)=O	REAL250004912180	0	43	0.0	-11.57	324.42	5.44	-6.13
CC1=CC=C(CC(C)C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912181	0	41	0.0	-23.08	331.74	5.90	-17.18
CC1CCN(C(=O)C2=CC=CC(Cl)=N2)S1(=O)=O	REAL250004912182	0	28	0.0	-17.51	256.76	3.19	-14.32
CC1CCN(C(=O)C2CCC(=O)C(C)C2)S1(=O)=O	REAL250004912183	0	37	0.0	-13.70	295.24	3.41	-10.29
CC1CCN(C(=O)C2=NN(C(F)F)C=C2)S1(=O)=O	REAL250004912184	0	29	0.0	-19.99	261.46	1.91	-18.08
C=CCCOCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912185	0	42	0.0	-13.00	344.51	4.14	-8.86
CCC(C)N1N=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004912186	0	41	0.0	-19.88	328.78	4.44	-15.44
CC1CCN(C(=O)C(F)CC2=CC=CC=C2)S1(=O)=O	REAL250004912187	0	35	0.0	-14.93	298.42	4.95	-9.98
COCCCC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912188	0	38	0.0	-13.33	304.49	2.26	-11.07
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CC2=CN=CN21	REAL250004912189	1	35	0.0	-17.18	292.49	5.18	-12.00
CC1CCN(C(=O)CSC2=NN=NN2C)S1(=O)=O	REAL250004912190	0	31	0.0	-18.59	285.19	0.78	-17.81
CC1CCN(C(=O)CN2CCC3=CC=CC=C32)S1(=O)=O	REAL250004912191	0	38	0.0	-14.86	306.00	3.38	-11.48
CC1CCN(C(=O)CN(C)C2=CC=CC=C2)S1(=O)=O	REAL250004912192	0	37	0.0	-14.78	302.26	4.38	-10.40
CSC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004912193	0	32	0.0	-14.79	277.94	2.68	-12.11
CCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1CC	REAL250004912194	0	41	0.0	-15.72	316.71	5.79	-9.93
CC1=CC(CCC(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1	REAL250004912195	0	41	0.0	-13.65	336.19	6.30	-7.35
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(=O)N1	REAL250004912196	0	32	0.0	-21.42	277.21	0.86	-20.56
CCCC(CCC)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912197	0	43	0.0	-11.70	329.10	5.37	-6.33
CC1CCN(C(=O)CCCC(F)(F)F)S1(=O)=O	REAL250004912198	0	31	0.0	-13.52	272.81	3.12	-10.40
CCCC(=CC(=O)N1CCC(C)S1(=O)=O)CCC	REAL250004912199	0	41	0.0	-13.19	324.21	5.50	-7.69
CC1CCN(C(=O)C2=CC3=NC=CN=C3C=C2)S1(=O)=O	REAL250004912200	0	33	0.0	-21.54	275.96	1.68	-19.86
CC1CCN(C(=O)C2CCC(=O)CC2C)S1(=O)=O	REAL250004912201	0	37	0.0	-13.85	292.62	3.27	-10.58
CC1CCN(C(=O)C2=CC=C3N=S=NC3=C2)S1(=O)=O	REAL250004912202	0	30	0.0	-18.19	264.26	1.55	-16.64
CC1CCN(C(=O)C=C2CCSCC2)S1(=O)=O	REAL250004912203	0	34	0.0	-13.34	282.74	3.89	-9.45
CSC(C)CCC(=O)N1CCC(C)S1(=O)=O	REAL250004912204	0	35	0.0	-13.68	294.21	3.74	-9.94
COC1=C(C)C=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004912205	0	39	0.0	-15.98	312.85	4.15	-11.83
CC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004912206	0	33	0.0	-15.94	276.21	1.91	-14.03
CC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912207	0	31	0.0	-17.37	262.51	0.68	-16.69
CC1CCN(C(=O)CN2N=CN(C)C2=O)S1(=O)=O	REAL250004912208	0	32	0.0	-25.25	280.58	2.59	-22.66
CC1=CC=CC(C)=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912209	0	38	0.0	-14.20	305.84	5.20	-9.00
CC1CCN(C(=O)CC2=CC=CC=C2CC#N)S1(=O)=O	REAL250004912210	0	36	0.0	-17.36	308.22	5.04	-12.32
CCC1=NN(C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912211	0	35	0.0	-16.40	283.70	2.37	-14.03
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1C(C)C	REAL250004912212	0	38	0.0	-19.18	301.78	3.08	-16.10
CC1=CC(C=CC(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1	REAL250004912213	0	39	0.0	-15.35	324.53	5.97	-9.38
COCC(=O)N(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912214	0	36	0.0	-22.98	302.57	1.41	-21.57
CC1CCN(C(=O)CCC2=CC=CN=C2)S1(=O)=O	REAL250004912215	0	34	0.0	-14.79	288.21	3.20	-11.59
CC1CCN(C(=O)C2=CC3=CC=CN=C3C=C2)S1(=O)=O	REAL250004912216	0	34	0.0	-18.00	281.02	3.60	-14.40
COC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1F	REAL250004912217	0	33	0.0	-19.63	280.79	2.78	-16.85
CC1CCN(C(=O)C2CCCC(C)(C)C2)S1(=O)=O	REAL250004912218	0	41	0.0	-24.26	308.22	4.40	-19.86
CC1CCN(C(=O)C2=CN3C(=O)NN=C3C=C2)S1(=O)=O	REAL250004912219	0	32	0.0	-19.03	283.88	1.68	-17.35
CC1CCN(C(=O)CCC2=CN=CC(F)=C2)S1(=O)=O	REAL250004912220	0	34	0.0	-13.80	294.64	3.25	-10.55
CC1CCN(C(=O)C2CCC3CCCCC3C2)S1(=O)=O	REAL250004912221	0	45	0.0	-12.00	334.23	5.99	-6.01
CC1CCN(C(=O)C2=CC=C(Cl)C(F)=C2)S1(=O)=O	REAL250004912222	0	29	0.0	-12.60	262.33	3.79	-8.81
CC1CCN(C(=O)C2=CC3=CN=CN3C=C2)S1(=O)=O	REAL250004912223	0	32	0.0	-18.56	278.75	4.78	-13.78
COC(=O)N[C@@H](C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912224	0	33	0.0	-23.17	282.04	-1.12	-24.29
CC1CCN(C(=O)CCCSC(C)(C)C)S1(=O)=O	REAL250004912225	0	41	0.0	-13.23	334.24	5.18	-8.05
CC1CCN(C(=O)C2=CN=CC3=CC=CC=C32)S1(=O)=O	REAL250004912226	0	34	0.0	-20.49	284.69	3.82	-16.67
CC(C(=O)N1CCC(C)S1(=O)=O)=C1CCCC1	REAL250004912227	0	36	0.0	-13.39	287.16	4.27	-9.12
CC1CCN(C(=O)CCC2=CC=NC=C2)S1(=O)=O	REAL250004912228	0	34	0.0	-14.48	288.03	3.21	-11.27
CC1CCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004912229	0	34	0.0	-16.00	287.59	3.20	-12.80
CC1=CC=C2OC(C(=O)N3CCC(C)S3(=O)=O)=CC2=N1	REAL250004912230	0	34	0.0	-20.05	291.05	3.81	-16.24
C=C(C)C(CC(=O)N1CCC(C)S1(=O)=O)OCC	REAL250004912231	0	39	0.0	-13.50	318.82	3.91	-9.59
CCC(CC)C(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912232	0	40	0.0	-10.86	293.36	4.23	-6.63
CC1=C(CCC(=O)N2CCC(C)S2(=O)=O)C=NN1C	REAL250004912233	0	38	0.0	-16.83	313.98	3.18	-13.65
COC1CCC(CC(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912234	0	42	0.0	-13.00	322.22	3.57	-9.43
CC1CCN(C(=O)C2CCOC(C)C2)S1(=O)=O	REAL250004912235	0	36	0.0	-12.25	274.30	2.01	-10.24
CC1=C(C=CC(=O)N2CCC(C)S2(=O)=O)C=NN1C	REAL250004912236	0	36	0.0	-19.52	303.38	2.94	-16.58
CC1CCN(C(=O)C2=CN=C3C(=C2)N=CN3C)S1(=O)=O	REAL250004912237	0	34	0.0	-22.83	283.54	3.63	-19.20
CCC1=CC=C(C=CC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912238	0	36	0.0	-18.03	307.59	4.45	-13.58
CC1CCN(C(=O)C2=CC=[N+]([O-])C=C2)S1(=O)=O	REAL250004912239	0	29	0.0	-21.96	246.79	1.92	-20.04
CC1CCN(C(=O)C2=CC=NC(N(C)C)=C2)S1(=O)=O	REAL250004912240	0	36	0.0	-16.33	288.24	3.13	-13.20
CC1CCN(C(=O)C2=CC=C3N=CNC3=N2)S1(=O)=O	REAL250004912241	0	31	0.0	-20.15	265.41	3.47	-16.68
CC1CCN(C(=O)C2=CC=C3N=CN=C3N2)S1(=O)=O	REAL250004912241	1	31	0.0	-20.07	273.00	2.17	-17.90
CC1CCN(C(=O)C2=CC3=NNN=C3N=C2)S1(=O)=O	REAL250004912242	0	30	0.0	-17.88	254.26	-0.18	-18.06
CC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912243	0	35	0.0	-14.56	293.92	4.89	-9.67
COC(=O)C1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912244	0	34	0.0	-18.54	289.24	2.17	-16.37
CC1CCN(C(=O)CCC(=O)C2=CC=CN=C2)S1(=O)=O	REAL250004912245	0	36	0.0	-17.22	308.39	3.04	-14.18
CC1CCN(C(=O)C2=CC=C(N(C)C)C=N2)S1(=O)=O	REAL250004912246	0	36	0.0	-18.03	292.42	3.20	-14.83
CC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)N=C1C	REAL250004912247	0	36	0.0	-20.22	300.27	1.30	-18.92
CC1CCN(C(=O)C2CC23CCOC3)S1(=O)=O	REAL250004912248	0	34	0.0	-13.69	275.69	1.92	-11.77
CC1CCN(C(=O)C2=C3SC=CC3=CC=C2)S1(=O)=O	REAL250004912249	0	32	0.0	-18.20	282.43	4.80	-13.40
CC1CCN(C(=O)CC2=CC=CC([N+](=O)[O-])=C2)S1(=O)=O	REAL250004912250	0	34	0.0	-17.26	300.20	4.84	-12.42
CCC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912251	0	38	0.0	-13.80	314.90	5.61	-8.19
CC1=C(C(=O)N2CCC(C)S2(=O)=O)OC(C2CC2)=N1	REAL250004912252	0	35	0.0	-17.68	293.49	2.42	-15.26
CC1CCN(C(=O)CC2=CC=C3COCC3=C2)S1(=O)=O	REAL250004912253	0	37	0.0	-15.02	307.96	3.47	-11.55
CC(CCC(C)(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912254	0	43	0.0	-11.97	326.05	4.89	-7.08
CC1CCN(C(=O)C2=CC=C3N=NN(C)C3=C2)S1(=O)=O	REAL250004912255	0	34	0.0	-18.42	283.22	1.79	-16.63
CC1CCN(C(=O)CC2CCOC(C)(C)C2)S1(=O)=O	REAL250004912256	0	42	0.0	-12.59	317.63	3.20	-9.39
CC1CCN(C(=O)CNC(=O)C2=CC=CO2)S1(=O)=O	REAL250004912257	0	33	0.0	-18.09	290.32	-0.04	-18.13
CC1CCN(C(=O)CN2CCOCC2)S1(=O)=O	REAL250004912258	0	35	0.0	-13.76	278.16	-0.87	-14.63
CCC(C(=O)N1CCC(C)S1(=O)=O)N(CC)CC	REAL250004912259	1	42	0.0	-12.40	302.69	1.83	-10.57
CC1CCN(C(=O)C2=COC(C(N)=O)=C2)S1(=O)=O	REAL250004912260	0	30	0.0	-21.72	260.83	-1.83	-23.55
CC1CCN(C(=O)C2CC3(CC(C#N)C3)C2)S1(=O)=O	REAL250004912261	0	37	0.0	-19.02	304.58	4.64	-14.38
CCC1CC(CC(=O)N2CCC(C)S2(=O)=O)CCO1	REAL250004912262	0	42	0.0	-12.48	324.55	3.64	-8.84
CC1CCN(C(=O)C2=CC=C3C=CNC3=N2)S1(=O)=O	REAL250004912263	0	32	0.0	-19.85	271.05	3.85	-16.00
CC1CCN(C(=O)C2=CC(=O)NC(Cl)=C2)S1(=O)=O	REAL250004912264	0	29	0.0	-16.55	272.53	0.68	-15.87
CC1=NSC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912265	0	28	0.0	-13.45	248.72	1.66	-11.79
COC(=O)C1=NOC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912266	0	31	0.0	-16.53	279.13	2.42	-14.11
CCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004912267	0	35	0.0	-19.97	290.40	2.99	-16.98
CC1CCN(C(=O)C2=CC3=NC=CN=C3N=C2)S1(=O)=O	REAL250004912268	0	32	0.0	-23.19	271.23	0.73	-22.46
CC1CCN(C(=O)C2COCCN2C)S1(=O)=O	REAL250004912269	0	35	0.0	-14.71	273.69	-1.10	-15.81
CC1CCN(C(=O)C2=CC=CN3C(=O)NN=C23)S1(=O)=O	REAL250004912270	0	32	0.0	-21.74	283.31	1.72	-20.02
C#CCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912271	0	36	0.0	-13.75	303.45	4.82	-8.93
CC1CCN(C(=O)C2CC(C)CC(C)C2)S1(=O)=O	REAL250004912272	0	41	0.0	-12.12	312.29	4.94	-7.18
CC1CCN(C(=O)C2CCC(C)(C)C2)S1(=O)=O	REAL250004912273	0	38	0.0	-12.33	295.00	4.13	-8.20
CCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912274	0	35	0.0	-18.58	287.26	2.67	-15.91
C[C@H](C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912275	0	35	0.0	-25.75	284.91	4.37	-21.38
C[C@@H](C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912276	0	35	0.0	-25.87	286.98	4.44	-21.43
CCC1CC(C(=O)N2CCC(C)S2(=O)=O)CCO1	REAL250004912277	0	39	0.0	-12.13	295.07	2.84	-9.29
CC(C)CN1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912278	0	38	0.0	-18.51	307.05	3.43	-15.08
CC(C)OCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912279	0	38	0.0	-13.52	308.97	2.74	-10.78
CC1=NN(C(C)(C)C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912280	0	41	0.0	-16.63	321.96	3.67	-12.96
CC(C)OC1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912281	0	37	0.0	-14.45	308.53	1.28	-13.17
CC1CCN(C(=O)C2=NN3CCCOC3=C2)S1(=O)=O	REAL250004912282	0	34	0.0	-20.37	281.74	0.85	-19.52
CC1CCN(C(=O)C2CC3=CC=CC=C3C2)S1(=O)=O	REAL250004912283	0	36	0.0	-13.02	287.34	5.36	-7.66
COC1(CC(=O)N2CCC(C)S2(=O)=O)CCC1	REAL250004912284	0	36	0.0	-13.88	285.03	2.09	-11.79
CC1CCN(C(=O)C2CCCOC2C)S1(=O)=O	REAL250004912285	0	36	0.0	-28.11	278.24	2.83	-25.28
CC(=O)C(C)(C)CCC(=O)N1CCC(C)S1(=O)=O	REAL250004912286	0	39	0.0	-17.50	307.89	3.42	-14.08
CC1=CSC(C(=O)N2CCC(C)S2(=O)=O)=C1Cl	REAL250004912287	0	29	0.0	-14.27	264.34	3.87	-10.40
CC1CCN(C(=O)C2=CC=C(C3CCC3)C=C2)S1(=O)=O	REAL250004912288	0	39	0.0	-15.37	305.47	5.82	-9.55
CC1CCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004912289	0	34	0.0	-16.00	287.59	3.20	-12.80
CC1CCN(C(=O)C2=CC(Cl)=CS2)S1(=O)=O	REAL250004912290	0	26	0.0	-12.52	247.96	3.23	-9.29
CC1CCN(C(=O)CCC2=CC=NC=N2)S1(=O)=O	REAL250004912291	0	33	0.0	-16.18	282.56	3.00	-13.18
CC1=CN2C=CN=C(C(=O)N3CCC(C)S3(=O)=O)C2=N1	REAL250004912292	0	34	0.0	-25.24	288.18	4.10	-21.14
CC1CCN(C(=O)C2=CSC(Cl)=C2)S1(=O)=O	REAL250004912293	0	26	0.0	-13.02	247.51	2.95	-10.07
CC1CCN(C(=O)CCCCC2=NNN=C2)S1(=O)=O	REAL250004912294	0	37	0.0	-16.00	309.93	1.60	-14.40
CC1CCN(C(=O)CCCCC2=CNN=N2)S1(=O)=O	REAL250004912294	1	37	0.0	-19.83	310.03	1.68	-18.15
COC1CCC(C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912295	0	39	0.0	-12.77	303.33	2.72	-10.05
CCN1C=C(CC(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912296	0	35	0.0	-16.81	296.03	2.83	-13.98
CC(C)N1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912297	0	35	0.0	-18.30	284.42	2.42	-15.88
CC1CCN(C(=O)C2CCCC(C(N)=O)C2)S1(=O)=O	REAL250004912298	0	39	0.0	-21.45	300.77	0.17	-21.28
CCC1=CC=CC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912299	0	38	0.0	-13.92	307.42	5.31	-8.61
CC1CCN(C(=O)C2=NOC3=C2CCCCC3)S1(=O)=O	REAL250004912300	0	38	0.0	-18.88	296.93	4.43	-14.45
CC(=O)[C@@H]1C[C@H](C(=O)N2CCC(C)S2(=O)=O)C1(C)C	REAL250004912301	0	40	0.0	-15.67	308.96	4.06	-11.61
CC1CCN(C(=O)C=CC2=CC=CN2)S1(=O)=O	REAL250004912302	0	31	0.0	-15.77	266.66	2.56	-13.21
CC1CCN(C(=O)C2=CC3=CC=CC(F)=C3O2)S1(=O)=O	REAL250004912303	0	32	0.0	-22.36	281.01	5.09	-17.27
CC(=O)N1CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912304	0	33	0.0	-16.81	278.72	0.97	-15.84
COCCN1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912305	0	36	0.0	-15.54	294.36	1.04	-14.50
CC[C@H]1CC[C@H](C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912306	0	41	0.0	-23.99	313.32	4.76	-19.23
CC(C)C1(C)CC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912307	0	38	0.0	-13.01	291.33	4.06	-8.95
COCCN1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912308	0	36	0.0	-19.49	304.00	1.67	-17.82
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004912309	0	33	0.0	-19.90	272.62	0.11	-19.79
CCN1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912310	0	32	0.0	-15.66	260.69	1.99	-13.67
CC1CCN(C(=O)C2=CC([N+](=O)[O-])=NN2C)S1(=O)=O	REAL250004912311	0	31	0.0	-17.68	269.89	2.81	-14.87
CC1CCN(C(=O)C2=CCCCCC2)S1(=O)=O	REAL250004912312	0	36	0.0	-13.16	282.80	4.07	-9.09
CC1CCN(C(=O)CCN2C=CN=N2)S1(=O)=O	REAL250004912313	0	31	0.0	-19.28	268.20	0.91	-18.37
CCCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004912314	0	41	0.0	-15.82	326.61	4.03	-11.79
CC1CCN(C(=O)C2=C3C=CC=CC3=NN2C)S1(=O)=O	REAL250004912315	0	35	0.0	-19.47	298.05	3.27	-16.20
CC1CCN(C(=O)C2CCN(C)C2=O)S1(=O)=O	REAL250004912316	0	33	0.0	-24.07	274.18	0.85	-23.22
CC1CCN(C(=O)C2CCCC2(C)C)S1(=O)=O	REAL250004912317	0	38	0.0	-11.73	285.25	4.04	-7.69
CC(=O)CC(C)(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912318	0	39	0.0	-15.89	300.34	3.67	-12.22
CC1CCN(C(=O)C2=C3C=NC=CN3N=C2)S1(=O)=O	REAL250004912319	0	31	0.0	-19.34	261.85	1.19	-18.15
CC1=C(C(=O)N2CCC(C)S2(=O)=O)OC(CC2CC2)=N1	REAL250004912320	0	38	0.0	-16.92	315.59	2.99	-13.93
CCOC1CC(CC(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912321	0	39	0.0	-14.20	315.00	3.20	-11.00
CC1CCN(C(=O)C2=NNC3=C2CCCCC3)S1(=O)=O	REAL250004912322	0	39	0.0	-18.60	300.20	3.28	-15.32
COC1=NC=C(C=CC(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912323	0	35	0.0	-17.13	303.50	-0.63	-17.76
COCC1=CC=CC(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912324	0	39	0.0	-15.26	326.75	3.89	-11.37
CC1CCN(C(=O)CCC2=CC=NN2C)S1(=O)=O	REAL250004912325	0	35	0.0	-15.82	293.67	2.51	-13.31
CCC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CO1	REAL250004912326	0	31	0.0	-17.59	265.41	0.91	-16.68
CCOC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CO1	REAL250004912327	0	32	0.0	-19.24	276.70	-0.15	-19.39
C[C@H](OCC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912328	0	39	0.0	-30.24	323.03	4.94	-25.30
CC1CCN(C(=O)C2=CC(=O)NC(C3CC3)=C2)S1(=O)=O	REAL250004912329	0	36	0.0	-19.91	305.72	2.50	-17.41
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(Cl)=N1	REAL250004912330	0	31	0.0	-15.98	272.74	2.56	-13.42
CC1CCN(C(=O)CC2C=CCCC2)S1(=O)=O	REAL250004912331	0	36	0.0	-12.55	284.14	4.33	-8.22
CCCCCCN(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912332	0	45	0.0	-12.63	349.20	3.38	-9.25
CC1CCCC1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912333	0	38	0.0	-11.97	295.76	4.40	-7.57
CC1CCN(C(=O)CCC(=O)C2=CC=CC=N2)S1(=O)=O	REAL250004912334	0	36	0.0	-17.75	309.86	3.17	-14.58
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912335	0	35	0.0	-25.72	284.68	4.37	-21.35
CCOC1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912336	0	34	0.0	-14.42	288.40	0.35	-14.07
CC1CCN(C(=O)C2=CC=C(C#N)C(Cl)=C2)S1(=O)=O	REAL250004912337	0	30	0.0	-13.15	275.96	4.02	-9.13
CCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CN(C)C1=O	REAL250004912338	0	38	0.0	-17.86	318.37	3.55	-14.31
CC1CCN(C(=O)CC2CC2(Cl)Cl)S1(=O)=O	REAL250004912339	0	29	0.0	-13.21	274.38	3.74	-9.47
CC1=CC(C)=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912340	0	34	0.0	-17.31	282.98	4.02	-13.29
CC1CCN(C(=O)C2=CC3=C(C=N2)CCCC3)S1(=O)=O	REAL250004912341	0	38	0.0	-16.58	302.36	5.29	-11.29
CC1=C(C#N)C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912342	0	33	0.0	-15.07	282.89	4.25	-10.82
CC1CCN(C(=O)C2CCCC(F)(F)C2)S1(=O)=O	REAL250004912343	0	35	0.0	-23.60	285.36	3.64	-19.96
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C#N	REAL250004912344	0	33	0.0	-17.89	279.74	4.11	-13.78
CC1CCN(C(=O)C2=C3N=NN(C)C3=NC=C2)S1(=O)=O	REAL250004912345	0	33	0.0	-22.62	284.49	1.22	-21.40
CC1CC(C)C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912346	0	36	0.0	-14.03	273.47	3.65	-10.38
CC1CCN(C(=O)COC2=CSC=C2)S1(=O)=O	REAL250004912347	0	30	0.0	-15.47	271.69	3.07	-12.40
CC1CCN(C(=O)C2CC2C2=CC=CC(F)=C2)S1(=O)=O	REAL250004912348	0	36	0.0	-14.79	297.97	5.48	-9.31
CC1CCN(C(=O)[C@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004912350	0	29	0.0	-15.49	254.66	2.83	-12.66
CC1CCN(C(=O)CC2=CC=C(Cl)S2)S1(=O)=O	REAL250004912351	0	29	0.0	-12.87	279.25	3.90	-8.97
CC1=C(Cl)C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912352	0	32	0.0	-13.87	276.91	4.47	-9.40
CC1CCN(C(=O)C2CCCOCC2)S1(=O)=O	REAL250004912353	0	36	0.0	-25.02	277.04	2.06	-22.96
CC1=C(C)SC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912354	0	31	0.0	-18.33	266.42	2.09	-16.24
CC1CCN(C(=O)C2CCCC3=NN(C)C=C32)S1(=O)=O	REAL250004912355	0	39	0.0	-16.98	311.19	3.49	-13.49
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=C(C#N)O1	REAL250004912356	0	30	0.0	-14.26	261.18	2.70	-11.56
CC1CCN(C(=O)CC2CCC(F)(F)C2)S1(=O)=O	REAL250004912357	0	35	0.0	-13.59	287.97	3.98	-9.61
CC1CCN(C(=O)CCCC2CCOCC2)S1(=O)=O	REAL250004912358	0	42	0.0	-13.20	326.57	3.54	-9.66
CC1CCN(C(=O)C2=CC=CC(C3CCC3)=C2)S1(=O)=O	REAL250004912359	0	39	0.0	-15.36	305.90	5.79	-9.57
COC(C(=O)N1CCC(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004912360	0	36	0.0	-16.80	299.55	2.08	-14.72
CC(=O)C1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1C	REAL250004912361	0	37	0.0	-15.56	293.43	4.57	-10.99
CC1CCN(C(=O)C2=CC=NN2CC(F)F)S1(=O)=O	REAL250004912362	0	32	0.0	-16.07	273.27	2.26	-13.81
CC1CCN(C(=O)C2CCC(F)(F)C2)S1(=O)=O	REAL250004912363	0	32	0.0	-12.64	266.94	3.22	-9.42
CC1=NC(CC(=O)N2CCC(C)S2(=O)=O)=C(C)S1	REAL250004912364	0	34	0.0	-16.77	297.45	2.53	-14.24
CC1=CSC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912365	0	34	0.0	-14.88	299.99	2.68	-12.20
CC1CCN(C(=O)C2=CC3=CC=NC=C3N=C2)S1(=O)=O	REAL250004912366	0	33	0.0	-15.89	276.27	1.83	-14.06
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CO1	REAL250004912367	0	32	0.0	-15.60	261.96	2.96	-12.64
CC1C(C(=O)N2CCC(C)S2(=O)=O)C1C1=CC=CC=C1	REAL250004912368	0	39	0.0	-14.15	317.33	6.00	-8.15
CC1CCN(C(=O)CC(C)(C)C(F)(F)F)S1(=O)=O	REAL250004912369	0	34	0.0	-11.40	279.87	3.32	-8.08
CC1CCN(C(=O)C2=NN(CC(F)F)C=C2)S1(=O)=O	REAL250004912370	0	32	0.0	-19.36	283.30	2.91	-16.45
CC1CCN(C(=O)C2=COC(C3CCC3)=N2)S1(=O)=O	REAL250004912371	0	35	0.0	-17.63	290.14	2.21	-15.42
CC1CCN(C(=O)CC2CCCOC2)S1(=O)=O	REAL250004912372	0	36	0.0	-13.43	282.80	2.08	-11.35
CC1CCN(C(=O)CCC2=CN=CC=N2)S1(=O)=O	REAL250004912373	0	33	0.0	-16.16	282.40	1.34	-14.82
CC1CCN(C(=O)C2CCC3=C(C2)N(C)N=C3)S1(=O)=O	REAL250004912374	0	39	0.0	-26.51	313.75	3.26	-23.25
CC1CCN(C(=O)[C@H]2C[C@@H]2C2=CC=CC(F)=C2)S1(=O)=O	REAL250004912375	0	36	0.0	-14.54	306.00	5.55	-8.99
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CN1C	REAL250004912376	0	33	0.0	-18.71	264.94	3.46	-15.25
CC1=NC2=CC(C(=O)N3CCC(C)S3(=O)=O)=CC=C2O1	REAL250004912377	0	34	0.0	-17.89	282.63	0.92	-16.97
CC1=NC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CC=C2O1	REAL250004912378	0	34	0.0	-23.04	290.06	1.09	-21.95
CC1CCN(C(=O)C2CCOCC2C)S1(=O)=O	REAL250004912379	0	36	0.0	-26.63	284.04	1.61	-25.02
CC1CCN(C(=O)C2CC3CCCC(C3)C2)S1(=O)=O	REAL250004912380	0	42	0.0	-24.01	308.18	4.87	-19.14
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NS1	REAL250004912381	0	28	0.0	-16.61	251.44	2.43	-14.18
CCC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912382	0	34	0.0	-15.32	277.20	2.92	-12.40
CC1CCN(C(=O)C2=CC=C(Cl)N=C2)S1(=O)=O	REAL250004912383	0	28	0.0	-13.38	251.17	1.93	-11.45
CC1CCN(C(=O)C2=CC=CC(N(C)C)=C2)S1(=O)=O	REAL250004912384	0	37	0.0	-16.81	292.68	3.64	-13.17
CC1CCN(C(=O)C2=COC(C3CC3)=N2)S1(=O)=O	REAL250004912385	0	32	0.0	-18.09	275.66	1.73	-16.36
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912386	0	31	0.0	-15.56	272.79	3.25	-12.31
CC1CCN(C(=O)C2CC(=O)C3=CC=CC=C32)S1(=O)=O	REAL250004912387	0	35	0.0	-15.52	289.08	4.42	-11.10
CC1=CC(=O)N(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912388	0	35	0.0	-23.44	297.61	3.41	-20.03
CC1CCN(C(=O)C2CCC(=O)C3=CC=CN32)S1(=O)=O	REAL250004912389	0	36	0.0	-16.13	296.00	3.57	-12.56
CC1CCN(C(=O)CCOCC(F)F)S1(=O)=O	REAL250004912390	0	32	0.0	-17.08	280.27	1.55	-15.53
CC1CCN(C(=O)C(F)CC2CCCCC2)S1(=O)=O	REAL250004912391	0	41	0.0	-13.17	317.09	5.10	-8.07
CC1CCN(C(=O)CC2CCC(=O)C2C)S1(=O)=O	REAL250004912392	0	37	0.0	-13.90	298.51	3.50	-10.40
COC1CCCC(CC(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912393	0	42	0.0	-13.62	321.90	3.59	-10.03
CC1CCN(C(=O)C2CC3=CC=C(F)C=C32)S1(=O)=O	REAL250004912394	0	33	0.0	-15.12	283.76	4.72	-10.40
CC1CCN(C(=O)CC2OCCCO2)S1(=O)=O	REAL250004912395	0	34	0.0	-15.55	277.36	1.58	-13.97
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004912396	0	31	0.0	-15.36	256.07	2.16	-13.20
CC1CCN(C(=O)C2=CN(C(C)(C)C)N=N2)S1(=O)=O	REAL250004912397	0	37	0.0	-20.98	304.45	2.28	-18.70
CC1CCN(C(=O)COC2CCC(C)CC2)S1(=O)=O	REAL250004912398	0	42	0.0	-14.38	329.05	4.83	-9.55
CC1CCN(C(=O)C2=C(C#N)N(C)N=C2)S1(=O)=O	REAL250004912399	0	30	0.0	-16.37	262.37	1.16	-15.21
CC1CCN(C(=O)C=CC2=CN(C)C=C2)S1(=O)=O	REAL250004912400	0	34	0.0	-19.40	290.29	4.39	-15.01
CC1CCN(C(=O)CCC(=O)C2=CN(C)N=C2)S1(=O)=O	REAL250004912401	0	37	0.0	-19.02	318.32	2.66	-16.36
CCC(C)C(OC)C(=O)N1CCC(C)S1(=O)=O	REAL250004912402	0	38	0.0	-13.77	289.96	3.23	-10.54
CC1CCN(C(=O)CC2=CC=C(C(N)=O)C=C2)S1(=O)=O	REAL250004912403	0	36	0.0	-19.30	306.55	0.95	-18.35
CC1CCN(C(=O)CCC(=O)OC(C)(C)C)S1(=O)=O	REAL250004912404	0	40	0.0	-14.97	322.11	4.01	-10.96
COC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912405	0	31	0.0	-13.90	258.32	0.16	-13.74
CC1CCN(C(=O)C2=C(Cl)OC=C2)S1(=O)=O	REAL250004912406	0	26	0.0	-14.90	236.88	1.98	-12.92
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(Cl)=C1	REAL250004912407	0	32	0.0	-15.56	282.06	4.52	-11.04
COC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)N=C1	REAL250004912408	0	35	0.0	-17.15	295.01	1.81	-15.34
CC1CCN(C(=O)C2=CC=C3OC(=O)NC3=C2)S1(=O)=O	REAL250004912410	0	32	0.0	-16.68	270.85	0.76	-15.92
CC1CCN(C(=O)C2=C(CC(N)=O)OC=C2)S1(=O)=O	REAL250004912411	0	33	0.0	-23.20	278.25	-0.97	-24.17
CC1CCN(C(=O)C2=C3CCCC3=CO2)S1(=O)=O	REAL250004912412	0	33	0.0	-18.05	272.76	4.57	-13.48
CC1CCN(C(=O)C2=C3CCOCC3=CO2)S1(=O)=O	REAL250004912413	0	34	0.0	-18.28	279.66	2.66	-15.62
CCC1OCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912414	0	36	0.0	-11.61	281.39	2.20	-9.41
CC1=CN=C(COCC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912415	0	35	0.0	-20.16	303.56	0.15	-20.01
COCC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912416	0	32	0.0	-15.74	281.48	0.64	-15.10
CC1CCN(C(=O)C2CCC(=O)N2C)S1(=O)=O	REAL250004912417	0	33	0.0	-16.57	271.29	1.59	-14.98
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N=C(C(C)C)O1	REAL250004912418	0	37	0.0	-17.65	304.50	2.33	-15.32
CC1CCN(C(=O)CCCCC(C)(C)C)S1(=O)=O	REAL250004912419	0	43	0.0	-11.91	331.40	5.20	-6.71
CC1CCN(C(=O)CCCOC(C)(C)C)S1(=O)=O	REAL250004912420	0	41	0.0	-13.53	323.01	3.13	-10.40
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004912421	0	29	0.0	-15.29	252.33	3.14	-12.15
CC1CCN(C(=O)C2CCCC3CCCCC32)S1(=O)=O	REAL250004912422	0	45	0.0	-24.14	322.51	5.51	-18.63
CC1=COC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912423	0	32	0.0	-17.11	265.51	3.95	-13.16
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004912424	0	36	0.0	-14.27	299.19	5.50	-8.77
CC1CCN(C(=O)C2=C(Cl)C=CS2)S1(=O)=O	REAL250004912425	0	26	0.0	-14.10	244.47	3.27	-10.83
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=C(C(C)C)O1	REAL250004912426	0	38	0.0	-15.77	304.57	4.45	-11.32
CC1CCN(C(=O)CC2=COC3=CC=CC=C23)S1(=O)=O	REAL250004912427	0	35	0.0	-16.99	299.90	4.53	-12.46
CC1CCN(C(=O)COCC2=CC=NN2C)S1(=O)=O	REAL250004912428	0	36	0.0	-18.99	306.99	2.30	-16.69
CC1=NC(Cl)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912429	0	31	0.0	-13.87	274.80	2.63	-11.24
CCCC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CO1	REAL250004912430	0	34	0.0	-17.29	286.91	1.69	-15.60
CC1CCN(C(=O)C2=COC(CC3CC3)=N2)S1(=O)=O	REAL250004912431	0	35	0.0	-17.19	297.31	2.45	-14.74
CC1CCN(C(=O)C2=CN3C=NC=C3C=C2)S1(=O)=O	REAL250004912432	1	32	0.0	-16.99	277.47	4.73	-12.26
CC1CCN(C(=O)C2=CC=NC3=CC=NC=C32)S1(=O)=O	REAL250004912433	0	33	0.0	-16.78	278.96	1.93	-14.85
COCC1=C(C(=O)N2CCC(C)S2(=O)=O)SC=N1	REAL250004912434	0	32	0.0	-16.23	276.87	0.51	-15.72
CC1CCN(C(=O)C2=CC=C3C=CCCC3=C2)S1(=O)=O	REAL250004912435	0	37	0.0	-16.52	295.34	5.59	-10.93
COCC1=NN(C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912436	0	36	0.0	-18.32	295.73	0.68	-17.64
CC1CCN(C(=O)C2=NN(C)C(Cl)=C2)S1(=O)=O	REAL250004912437	0	29	0.0	-16.57	265.04	2.11	-14.46
CC1CCN(C(=O)C2=CC3=CC=NC=C3S2)S1(=O)=O	REAL250004912438	0	31	0.0	-15.78	272.71	3.38	-12.40
CC1CCN(C(=O)C=CC2(C)CCOCC2)S1(=O)=O	REAL250004912439	0	40	0.0	-14.18	309.43	2.82	-11.36
CC1CCN(C(=O)C2=CN=C3CCCCN23)S1(=O)=O	REAL250004912440	0	36	0.0	-20.73	282.12	3.34	-17.39
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NC=C1C(N)=O	REAL250004912441	0	35	0.0	-17.36	290.85	0.24	-17.12
CC1CC2=CC=CC(C(=O)N3CCC(C)S3(=O)=O)=C2O1	REAL250004912442	0	37	0.0	-19.86	303.19	4.07	-15.79
CC1CCN(C(=O)C2=CN(CC3CC3)N=N2)S1(=O)=O	REAL250004912443	0	35	0.0	-21.73	296.86	2.76	-18.97
CC1CCN(C(=O)C2=CC3=CC=CN=C3S2)S1(=O)=O	REAL250004912444	0	31	0.0	-20.18	272.78	3.26	-16.92
CC1CCN(C(=O)C2=CC3=CC=NC=C3C=C2)S1(=O)=O	REAL250004912445	0	34	0.0	-17.89	280.90	3.73	-14.16
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C2=C1CCC2	REAL250004912446	0	39	0.0	-16.55	310.02	5.85	-10.70
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CS1	REAL250004912447	0	29	0.0	-14.47	255.30	3.11	-11.36
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C(C)C	REAL250004912448	0	38	0.0	-20.13	310.55	3.79	-16.34
CC1CCN(C(=O)CCC2=NN(C)N=C2)S1(=O)=O	REAL250004912449	0	34	0.0	-17.00	290.27	1.14	-15.86
CCC(CC(F)(F)F)C(=O)N1CCC(C)S1(=O)=O	REAL250004912450	0	34	0.0	-11.64	275.14	3.41	-8.23
CC1CCN(C(=O)CC2CCC3CC32)S1(=O)=O	REAL250004912451	0	36	0.0	-11.95	283.43	4.48	-7.47
CC1=CC=C(F)C(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912452	0	35	0.0	-15.89	298.82	4.87	-11.02
CC1=CN=CC(CCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912453	0	37	0.0	-14.79	309.67	3.84	-10.95
CC1CCN(C(=O)CCC2=CN=CN=C2)S1(=O)=O	REAL250004912454	0	33	0.0	-14.85	282.79	2.99	-11.86
CC1=C(C(=O)N2CCC(C)S2(=O)=O)OC(C(C)C)=N1	REAL250004912455	0	37	0.0	-17.01	304.81	2.05	-14.96
CC(C)CC(CC(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912456	0	46	0.0	-10.82	331.79	5.57	-5.25
CC1CCN(C(=O)CCCC(=O)C2CC2)S1(=O)=O	REAL250004912457	0	37	0.0	-17.65	309.05	4.25	-13.40
CC1CCN(C(=O)C2CC23CCSCC3)S1(=O)=O	REAL250004912458	0	37	0.0	-13.19	302.81	4.65	-8.54
CC1=NC2=CC=NN2C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912459	0	34	0.0	-18.62	292.52	2.73	-15.89
CC1CCN(C(=O)CSC(F)F)S1(=O)=O	REAL250004912460	0	26	0.0	-14.66	247.87	2.04	-12.62
CC(=O)C1=CN(CC(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912461	0	33	0.0	-18.56	292.58	0.64	-17.92
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912462	0	38	0.0	-12.82	306.02	4.67	-8.15
CC1CCN(C(=O)CCC2CCC(=O)N2)S1(=O)=O	REAL250004912463	0	36	0.0	-18.61	295.40	0.65	-17.96
CC1CCN(C(=O)C2CCC(C)C(C)C2)S1(=O)=O	REAL250004912464	0	41	0.0	-11.96	303.21	4.51	-7.45
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912465	0	34	0.0	-12.86	272.60	1.97	-10.89
COC1COCCC1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912466	0	40	0.0	-14.37	313.42	1.48	-12.89
CCCC1CCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912467	0	41	0.0	-11.69	310.80	5.26	-6.43
CC1CCN(C(=O)C2=C(Cl)N(C)N=C2)S1(=O)=O	REAL250004912468	0	29	0.0	-16.47	257.73	1.41	-15.06
CC1CCN(C(=O)CCC(C)(C)[N+](=O)[O-])S1(=O)=O	REAL250004912469	0	36	0.0	-14.99	295.11	3.24	-11.75
CC1CCN(C(=O)CCCC(=O)C(C)(C)C)S1(=O)=O	REAL250004912470	0	42	0.0	-17.35	335.31	4.49	-12.86
CC1CCN(C(=O)C2=CSC(C#N)=C2)S1(=O)=O	REAL250004912471	0	27	0.0	-13.64	251.38	2.85	-10.79
CC1CCN(C(=O)C2=CC=CC3=C2CCCC3)S1(=O)=O	REAL250004912472	0	39	0.0	-15.85	305.54	5.77	-10.08
COC(CC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912473	0	39	0.0	-14.78	311.02	4.82	-9.96
CC1CCN(C(=O)C2=COC3=C2C(=O)CCC3)S1(=O)=O	REAL250004912474	0	35	0.0	-24.80	284.87	4.58	-20.22
CCC1CCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912475	0	38	0.0	-12.08	289.01	4.21	-7.87
CC1CCN(C(=O)C=CC2CCOC2)S1(=O)=O	REAL250004912476	0	34	0.0	-14.93	281.51	1.82	-13.11
CC1CCN(C(=O)C2=NN3CCCC3=C2)S1(=O)=O	REAL250004912477	0	33	0.0	-22.34	272.87	2.61	-19.73
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=C(C#N)N1	REAL250004912478	0	31	0.0	-16.79	265.22	2.09	-14.70
CC1CCN(C(=O)C2=C3CCCN3N=C2)S1(=O)=O	REAL250004912479	0	33	0.0	-21.24	267.63	1.84	-19.40
CC1CCN(C(=O)CCC2=NN(C)C=C2)S1(=O)=O	REAL250004912480	0	35	0.0	-18.21	296.21	2.65	-15.56
CCN1N=C(C)C(CC(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912481	0	41	0.0	-17.70	334.66	3.78	-13.92
CC1=C(CC(=O)N2CCC(C)S2(=O)=O)C=NN1C	REAL250004912482	0	35	0.0	-17.25	293.05	2.41	-14.84
CC1=CC(C#N)=CN=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912483	0	32	0.0	-17.02	286.31	2.63	-14.39
CC1=CC(C=CC(=O)N2CCC(C)S2(=O)=O)=CC=C1F	REAL250004912484	0	36	0.0	-14.59	308.40	5.35	-9.24
COC1CCCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912485	0	39	0.0	-12.58	296.32	2.59	-9.99
CCN1N=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912486	0	31	0.0	-17.15	265.52	0.97	-16.18
CNC(=O)NCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912487	0	34	0.0	-19.83	287.39	-1.85	-21.68
CC1CCN(C(=O)C2=NC3=NC=CN=C3C=C2)S1(=O)=O	REAL250004912488	0	32	0.0	-23.98	275.98	2.07	-21.91
CC1CCN(C(=O)C2=NN(C(C)(C)C)C=N2)S1(=O)=O	REAL250004912489	0	37	0.0	-22.15	303.60	4.63	-17.52
CC(C(=O)N1CCC(C)S1(=O)=O)C(C)(F)F	REAL250004912490	0	31	0.0	-15.29	257.10	2.57	-12.72
CCN1N=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912491	0	31	0.0	-17.27	256.28	0.51	-16.76
CC1=NC(C(C)C)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912492	0	40	0.0	-15.40	319.18	4.04	-11.36
CC1=NC(C2CC2)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912493	0	38	0.0	-15.61	307.66	4.23	-11.38
CC1CCN(C(=O)C2=CC=C3C(=C2)N=CN3C)S1(=O)=O	REAL250004912494	0	35	0.0	-25.08	288.12	4.56	-20.52
CCN1N=C(C)C(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912495	0	34	0.0	-17.41	284.44	1.54	-15.87
CC1CCN(C(=O)CCN2C=NC=CC2=O)S1(=O)=O	REAL250004912496	0	34	0.0	-21.45	292.19	2.96	-18.49
CC(=O)C1=CC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004912497	0	31	0.0	-18.13	273.06	2.92	-15.21
CC1CCN(C(=O)C(F)=C2CCCC2)S1(=O)=O	REAL250004912498	0	33	0.0	-15.40	267.97	3.93	-11.47
CC1CCN(C(=O)C2CC3CCC2CC3)S1(=O)=O	REAL250004912499	0	39	0.0	-11.17	282.10	4.71	-6.46
CC1=CC2=C(C(=O)N3CCC(C)S3(=O)=O)C=NN2C=C1	REAL250004912500	0	35	0.0	-22.87	288.31	3.68	-19.19
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CN1C(C)C	REAL250004912501	0	39	0.0	-17.77	305.02	4.87	-12.90
CC1CCN(C(=O)C(F)=CC2CCCCC2)S1(=O)=O	REAL250004912502	0	39	0.0	-14.78	308.93	5.19	-9.59
CC1=CSC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912503	0	29	0.0	-14.23	252.72	3.39	-10.84
CC1CCN(C(=O)CC2=CNC3=CN=CC=C23)S1(=O)=O	REAL250004912504	0	35	0.0	-18.22	298.32	2.47	-15.75
CC1CCN(C(=O)C2=NC=CC=C2Cl)S1(=O)=O	REAL250004912505	0	28	0.0	-17.41	252.10	3.33	-14.08
CC1CCN(C(=O)C2=C(C3CC3)OC=N2)S1(=O)=O	REAL250004912506	0	32	0.0	-18.04	271.66	1.83	-16.21
CC1CCN(C(=O)C2=C(F)C=CS2)S1(=O)=O	REAL250004912507	0	26	0.0	-15.78	235.85	2.82	-12.96
COCC(C)C(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912508	0	38	0.0	-13.06	299.25	2.01	-11.05
CC1CCN(C(=O)C2=C3OCCCN3N=C2)S1(=O)=O	REAL250004912509	0	34	0.0	-21.84	275.96	0.42	-21.42
CC1=NC(C(=O)N2CCC(C)S2(=O)=O)=C(C)O1	REAL250004912510	0	31	0.0	-17.98	262.21	0.97	-17.01
CC1CCN(C(=O)C2=CC(F)=CC=C2Cl)S1(=O)=O	REAL250004912511	0	29	0.0	-15.06	266.95	3.95	-11.11
CC1CCN(C(=O)CCN2N=CN(C)C2=O)S1(=O)=O	REAL250004912512	0	35	0.0	-23.64	301.64	3.14	-20.50
CC1CCN(C(=O)CCC2=NC=CC=N2)S1(=O)=O	REAL250004912513	0	33	0.0	-17.45	283.37	2.17	-15.28
CC1CCN(C(=O)C2=CC3=CN=CC=C3O2)S1(=O)=O	REAL250004912514	0	31	0.0	-18.25	269.39	3.29	-14.96
CC1CCN(C(=O)CCC2=CN=CS2)S1(=O)=O	REAL250004912515	0	31	0.0	-14.20	278.15	2.20	-12.00
CC(C)N1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912516	0	34	0.0	-20.89	284.30	1.72	-19.17
CC1CCN(C(=O)CC(C)(C)C2CC2)S1(=O)=O	REAL250004912517	0	38	0.0	-11.34	288.56	4.33	-7.01
CC1CCN(C(=O)CN2CCCCC2=O)S1(=O)=O	REAL250004912518	0	36	0.0	-19.80	292.18	2.45	-17.35
CCC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912519	0	34	0.0	-17.06	284.00	1.45	-15.61
CC1CCN(C(=O)C2=CNC(C(F)(F)F)=C2)S1(=O)=O	REAL250004912520	0	30	0.0	-16.46	266.98	2.25	-14.21
CC1CCN(C(=O)C2=C(C3CC3)N=CO2)S1(=O)=O	REAL250004912521	0	32	0.0	-17.33	271.75	1.61	-15.72
CC1CCN(C(=O)C2(F)CCCCC2)S1(=O)=O	REAL250004912522	0	35	0.0	-13.20	269.70	3.82	-9.38
CC1CCN(C(=O)C2=CC=CC(C#N)=N2)S1(=O)=O	REAL250004912523	0	29	0.0	-20.20	260.52	3.09	-17.11
CC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912524	0	35	0.0	-13.30	305.51	4.86	-8.44
CC1CCN(C(=O)CC2CCCC(=O)N2)S1(=O)=O	REAL250004912525	0	36	0.0	-17.86	289.32	0.85	-17.01
CC1CCN(C(=O)C2CCCSC2)S1(=O)=O	REAL250004912526	0	33	0.0	-12.66	271.18	3.47	-9.19
CC1CCN(C(=O)C2=NN3CCOC3=C2)S1(=O)=O	REAL250004912527	0	31	0.0	-20.96	263.43	-0.26	-21.22
C#CC1=CC=CC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912528	0	34	0.0	-16.66	296.85	5.24	-11.42
CC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N=C1	REAL250004912529	0	37	0.0	-16.30	300.28	4.68	-11.62
CCOC(=O)C(C)(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912530	0	40	0.0	-14.76	320.46	4.01	-10.75
CC1CCN(C(=O)C2=NC3=CC=CC=C3N=N2)S1(=O)=O	REAL250004912531	0	32	0.0	-26.15	276.84	2.42	-23.73
C[C@H](CC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912532	0	38	0.0	-13.14	308.70	5.38	-7.76
CC1CCN(C(=O)C2=CN(CCF)N=C2)S1(=O)=O	REAL250004912533	0	32	0.0	-14.81	272.48	2.03	-12.78
COC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N1	REAL250004912534	0	33	0.0	-17.09	284.59	2.41	-14.68
CC1CCN(C(=O)C2=C3N=CN(C)C3=NC=C2)S1(=O)=O	REAL250004912535	0	34	0.0	-24.63	289.74	3.95	-20.68
CCCC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912536	0	37	0.0	-16.68	305.49	2.22	-14.46
CC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912537	0	34	0.0	-15.58	288.20	3.00	-12.58
COC1=CC=CN=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912538	0	35	0.0	-19.13	295.33	1.69	-17.44
CCCC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=N1	REAL250004912539	0	40	0.0	-15.86	322.71	4.16	-11.70
CC1CCN(C(=O)C2(F)CCOC2)S1(=O)=O	REAL250004912540	0	30	0.0	-13.65	242.59	0.76	-12.89
CC1CCN(C(=O)C2CCC3=C(C2)N(C)N=N3)S1(=O)=O	REAL250004912541	0	38	0.0	-28.49	308.60	1.96	-26.53
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CN1C	REAL250004912542	0	36	0.0	-18.60	286.67	4.19	-14.41
CC1CCN(C(=O)CN2C=C(Cl)C=N2)S1(=O)=O	REAL250004912543	0	29	0.0	-16.34	269.26	2.06	-14.28
CC1CCN(C(=O)C2=CN=C(C(C)(C)C)N=C2)S1(=O)=O	REAL250004912544	0	39	0.0	-16.21	311.13	3.19	-13.02
CC1CCN(C(=O)CC2(C)CCCC2)S1(=O)=O	REAL250004912545	0	38	0.0	-11.51	289.67	4.27	-7.24
CC1CCN(C(=O)COCC2=CC=NC=C2)S1(=O)=O	REAL250004912546	0	35	0.0	-17.43	301.03	2.85	-14.58
CC1CCN(C(=O)CCCCCC#N)S1(=O)=O	REAL250004912547	0	35	0.0	-17.82	297.03	4.03	-13.79
CC1CCN(C(=O)CC2(C(F)(F)F)CC2)S1(=O)=O	REAL250004912548	0	32	0.0	-13.47	277.38	3.50	-9.97
CCOC1CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912549	0	36	0.0	-13.41	291.53	2.44	-10.97
CC1CCN(C(=O)COCC2=CC=CN=C2)S1(=O)=O	REAL250004912550	0	35	0.0	-17.72	300.99	2.84	-14.88
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2F)S1(=O)=O	REAL250004912551	0	36	0.0	-16.50	305.00	5.52	-10.98
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CN(C)N=C2)S1(=O)=O	REAL250004912552	0	36	0.0	-17.46	303.95	3.30	-14.16
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)S1(=O)=O	REAL250004912553	0	35	0.0	-15.62	294.75	3.69	-11.93
CC1CCN(C(=O)CC2CCC(=O)NC2)S1(=O)=O	REAL250004912554	0	36	0.0	-16.34	288.89	0.45	-15.89
CC1CCN(C(=O)COCC2CCCC2)S1(=O)=O	REAL250004912555	0	39	0.0	-14.65	311.61	4.30	-10.35
CC1CCN(C(=O)CC2CC3CCC2O3)S1(=O)=O	REAL250004912556	0	37	0.0	-13.69	289.76	2.35	-11.34
CC1CCN(C(=O)C2=CCC(C)(C)CC2)S1(=O)=O	REAL250004912557	0	39	0.0	-13.07	302.08	4.54	-8.53
CC1CCN(C(=O)C2=CCC(C)CC2)S1(=O)=O	REAL250004912558	0	36	0.0	-13.13	287.56	4.17	-8.96
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912559	0	30	0.0	-21.18	256.29	1.83	-19.35
CC1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)S1(=O)=O	REAL250004912560	0	34	0.0	-13.56	263.19	1.80	-11.76
CC(CC1=CN(C)N=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912561	0	38	0.0	-15.23	312.00	3.13	-12.10
CC(C)CCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912562	0	40	0.0	-11.96	315.24	4.80	-7.16
CC1CCN(C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)S1(=O)=O	REAL250004912563	0	35	0.0	-16.97	269.63	4.70	-12.27
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NC=C1C#N	REAL250004912564	0	32	0.0	-14.94	280.12	3.69	-11.25
CCC(CC(F)F)C(=O)N1CCC(C)S1(=O)=O	REAL250004912565	0	34	0.0	-14.14	279.23	3.38	-10.76
CCC(C)(C)OCC(=O)N1CCC(C)S1(=O)=O	REAL250004912566	0	38	0.0	-14.77	297.42	3.36	-11.41
CC1CCN(C(=O)C2CC(C(C)(C)C)C2)S1(=O)=O	REAL250004912567	0	41	0.0	-11.66	310.02	4.74	-6.92
CC1CCN(C(=O)C2=CC3=CC=CC=C3N=C2)S1(=O)=O	REAL250004912568	0	34	0.0	-17.82	281.40	3.60	-14.22
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N=C(Cl)S1	REAL250004912569	0	28	0.0	-16.50	264.03	2.78	-13.72
CC1=CN(C)N=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912570	0	32	0.0	-20.54	267.15	2.47	-18.07
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004912571	0	38	0.0	-16.25	312.32	3.27	-12.98
CC1CCN(C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004912572	0	36	0.0	-14.30	299.44	5.49	-8.81
CC1CCN(C(=O)C2CC2(F)C2=CC=CC=C2)S1(=O)=O	REAL250004912573	0	36	0.0	-15.89	303.67	5.49	-10.40
CC1=CC=CC2=C1OC(C(=O)N1CCC(C)S1(=O)=O)C2	REAL250004912574	0	37	0.0	-16.40	300.97	5.21	-11.19
CC1CCN(C(=O)C2=CN=CC(Cl)=C2)S1(=O)=O	REAL250004912575	0	28	0.0	-13.93	251.05	2.00	-11.93
CC(=O)C1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912576	0	30	0.0	-15.49	271.29	1.55	-13.94
CC1CCN(C(=O)C2=NN3CCCCC3=C2)S1(=O)=O	REAL250004912577	0	36	0.0	-20.33	290.82	3.40	-16.93
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N(C)N=C1	REAL250004912578	0	32	0.0	-16.50	274.01	1.69	-14.81
COCC(C)(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912579	0	38	0.0	-12.31	296.52	2.28	-10.03
CCCCCCOC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912580	0	44	0.0	-13.90	346.15	5.38	-8.52
CC1CCN(C(=O)C2CCC(F)CC2)S1(=O)=O	REAL250004912581	0	35	0.0	-12.24	277.24	3.81	-8.43
CCC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912582	0	34	0.0	-16.34	276.07	4.30	-12.04
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N=C1C	REAL250004912583	0	34	0.0	-17.59	278.54	3.91	-13.68
CC1CCN(C(=O)C2=NC3=CC=NC=C3C=C2)S1(=O)=O	REAL250004912584	0	33	0.0	-19.64	281.02	3.13	-16.51
CC1CCN(C(=O)[C@@]2(C)C[C@@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004912585	0	39	0.0	-26.47	314.35	5.53	-20.94
CC1=C(CCC(=O)N2CCC(C)S2(=O)=O)SC=N1	REAL250004912586	0	34	0.0	-14.41	296.92	2.70	-11.71
CC1CCN(C(=O)C2CCC3=CC=CC=C3O2)S1(=O)=O	REAL250004912587	0	37	0.0	-16.55	298.04	5.23	-11.32
CC1CCN(C(=O)CC2CC(F)(F)C2)S1(=O)=O	REAL250004912588	0	32	0.0	-13.11	273.06	3.42	-9.69
CC(OC1=CC=CC=N1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912589	0	35	0.0	-18.13	291.89	2.44	-15.69
CC1CCN(C(=O)C2=NN(C)C3=C2CCCC3)S1(=O)=O	REAL250004912590	0	39	0.0	-21.05	309.29	4.15	-16.90
COC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1C	REAL250004912591	0	33	0.0	-18.70	276.31	0.30	-18.40
COC(=O)[C@@H]1CC[C@H](C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912592	0	38	0.0	-15.63	301.99	3.87	-11.76
CCCN1CC(C(=O)N2CCC(C)S2(=O)=O)CC1=O	REAL250004912593	0	39	0.0	-15.94	311.00	2.94	-13.00
CC1CCN(C(=O)C2CC3C=CC2C3)S1(=O)=O	REAL250004912594	0	34	0.0	-11.65	261.73	4.11	-7.54
COC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912595	0	34	0.0	-18.09	290.13	2.00	-16.09
CC1=CC(Cl)=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912596	0	31	0.0	-15.50	274.86	2.62	-12.88
CC1CCN(C(=O)CC2=CC=CC(C3CC3)=C2)S1(=O)=O	REAL250004912597	0	39	0.0	-14.09	321.20	6.27	-7.82
COC(CC(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912598	0	38	0.0	-13.30	289.66	3.24	-10.06
COCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912599	0	35	0.0	-20.71	299.17	0.26	-20.45
CC1CCN(C(=O)C2SCCCS2)S1(=O)=O	REAL250004912600	0	31	0.0	-25.08	271.12	3.06	-22.02
CC(C(=O)OC(C)(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912601	0	40	0.0	-15.50	318.82	3.81	-11.69
CC1CCN(C(=O)C2CCC3CC3C2)S1(=O)=O	REAL250004912602	0	36	0.0	-12.47	280.39	4.28	-8.19
CC1CCN(C(=O)C2=CC=C(C(C)(C)C)C=N2)S1(=O)=O	REAL250004912603	0	40	0.0	-16.05	316.37	5.08	-10.97
CC1=C(F)C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912604	0	32	0.0	-14.14	268.21	4.07	-10.07
CC1CCN(C(=O)C2=CC=C3NC=NC3=C2)S1(=O)=O	REAL250004912605	0	32	0.0	-24.42	265.45	2.86	-21.56
COC(=O)C1=CC=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912606	0	34	0.0	-18.34	295.05	3.46	-14.88
CC1=C(Cl)C(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004912607	0	32	0.0	-20.41	283.10	2.74	-17.67
CC1CCN(C(=O)C2CCC(=O)N(C)C2)S1(=O)=O	REAL250004912608	0	36	0.0	-27.31	290.79	1.50	-25.81
CCN1CC(C(=O)N2CCC(C)S2(=O)=O)CCC1=O	REAL250004912609	0	39	0.0	-15.74	310.88	2.63	-13.11
CC(CC(=O)N1CCC(C)S1(=O)=O)N1C=CC=N1	REAL250004912610	0	35	0.0	-15.91	288.95	2.62	-13.29
CC1=C2OC=C(C(=O)N3CCC(C)S3(=O)=O)C2=CC=C1	REAL250004912611	0	35	0.0	-18.03	289.63	4.42	-13.61
CC1CCN(C(=O)C2CCCCC2C)S1(=O)=O	REAL250004912612	0	38	0.0	-23.88	281.80	3.80	-20.08
C=CCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912613	0	35	0.0	-20.86	299.81	2.52	-18.34
CC1CCN(C(=O)C2=NC3=CN=CC=C3C=C2)S1(=O)=O	REAL250004912614	0	33	0.0	-18.98	281.00	3.16	-15.82
CC1CCN(C(=O)C2CCCC(F)C2)S1(=O)=O	REAL250004912615	0	35	0.0	-12.76	278.78	3.74	-9.02
COCC1=NOC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912616	0	32	0.0	-15.21	270.44	0.53	-14.68
CC1=C(C)CC(C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912617	0	39	0.0	-12.72	301.78	4.74	-7.98
CC1CCN(C(=O)C2CC3(CCC3)C2)S1(=O)=O	REAL250004912618	0	36	0.0	-11.86	284.78	4.35	-7.51
COC1=CC=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912619	0	32	0.0	-17.22	269.62	2.12	-15.10
CCN1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912620	0	32	0.0	-20.29	270.34	2.62	-17.67
CC1CCN(C(=O)C=CC2CCCC2)S1(=O)=O	REAL250004912621	0	36	0.0	-13.55	290.85	4.44	-9.11
CC1CCN(C(=O)C2=CN3CCCCC3=C2)S1(=O)=O	REAL250004912622	0	37	0.0	-18.66	290.39	4.64	-14.02
COCC1(CC(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912623	0	36	0.0	-13.95	294.32	2.40	-11.55
CC1CCN(C(=O)CC2=NC(C3CC3)=NN2C)S1(=O)=O	REAL250004912624	0	38	0.0	-19.37	320.54	3.62	-15.75
CC1CCN(C(=O)C2CCC3=NC=NC=C3C2)S1(=O)=O	REAL250004912625	0	37	0.0	-25.64	302.42	3.60	-22.04
CC1CCN(C(=O)CC2(C)CC2(F)Cl)S1(=O)=O	REAL250004912626	0	32	0.0	-12.34	283.00	3.74	-8.60
CC1CCN(C(=O)CC2=C3C=CC=CN3N=C2)S1(=O)=O	REAL250004912627	0	35	0.0	-19.50	299.43	3.97	-15.53
CC1CCN(C(=O)C2=C3CC(C)CCN3N=C2)S1(=O)=O	REAL250004912628	0	39	0.0	-18.76	303.63	3.29	-15.47
CC1CCN(C(=O)C2=COC3=CC=C(F)C=C23)S1(=O)=O	REAL250004912629	0	32	0.0	-16.63	274.62	3.82	-12.81
CC(C)CN1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912630	0	38	0.0	-15.13	295.42	3.23	-11.90
CC1=NC=CC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912631	0	36	0.0	-16.60	304.40	2.96	-13.64
CC1CCN(C(=O)C2=NN3CCOCC3=C2)S1(=O)=O	REAL250004912632	0	34	0.0	-20.50	281.73	0.99	-19.51
CC(C)=CCCC(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912633	0	44	0.0	-11.93	341.22	5.95	-5.98
CC1CCN(C(=O)CC2=NN(C)C=C2)S1(=O)=O	REAL250004912634	0	32	0.0	-19.53	274.01	1.94	-17.59
CC1CCN(C(=O)C2=CC=CC3=CC=NC=C32)S1(=O)=O	REAL250004912635	0	34	0.0	-18.35	284.52	3.82	-14.53
C=CCN1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912636	0	32	0.0	-21.53	278.30	1.75	-19.78
CC1CCN(C(=O)C2=CN(C3CCC3)N=N2)S1(=O)=O	REAL250004912637	0	35	0.0	-20.64	289.42	2.32	-18.32
CC1CCN(C(=O)[C@@H]2C[C@H]2CC(C)(C)C)S1(=O)=O	REAL250004912638	0	41	0.0	-12.76	321.49	5.09	-7.67
CC1=NN(C(C)C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912639	0	38	0.0	-16.50	302.24	3.05	-13.45
CC1CCN(C(=O)C2=CC=C(C(F)F)N=C2)S1(=O)=O	REAL250004912640	0	31	0.0	-14.45	268.88	2.37	-12.08
CC1CCN(C(=O)C2=CC=CC(C(C)(C)C)=C2)S1(=O)=O	REAL250004912641	0	41	0.0	-15.38	312.50	5.73	-9.65
CC1CCN(C(=O)C2=CC=CC(C3CC3)=C2)S1(=O)=O	REAL250004912642	0	36	0.0	-15.58	288.94	5.32	-10.26
CC1CCN(C(=O)C2=CC=C3OCCOC3=N2)S1(=O)=O	REAL250004912643	0	34	0.0	-20.89	284.35	1.24	-19.65
CC1CCN(C(=O)CCCC2=CC=C(F)C=C2)S1(=O)=O	REAL250004912644	0	38	0.0	-14.05	321.05	5.83	-8.22
CC1=NN(CC(=O)N2CCC(C)S2(=O)=O)C(=O)N1C	REAL250004912645	0	35	0.0	-24.93	301.60	2.44	-22.49
CC1CCN(C(=O)CC2OCC3=CC=CC=C32)S1(=O)=O	REAL250004912646	0	37	0.0	-15.73	306.46	4.13	-11.60
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912647	0	30	0.0	-15.93	260.66	2.66	-13.27
CC1CCN(C(=O)CCC2CCCCCC2)S1(=O)=O	REAL250004912648	0	44	0.0	-11.75	325.10	5.55	-6.20
CC1CCN(C(=O)C2=CN=C(N(C)C)C=N2)S1(=O)=O	REAL250004912649	0	35	0.0	-17.38	289.36	2.55	-14.83
CC(=CC1=CC=NC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912650	0	35	0.0	-14.68	294.52	3.36	-11.32
CC(=CC1=CC=CC=N1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912651	0	35	0.0	-16.94	294.60	4.40	-12.54
CC(=CC1=CC=CN=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912652	0	35	0.0	-14.48	278.56	3.34	-11.14
CC(=CC1=CC=CO1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912653	0	33	0.0	-15.69	281.07	3.47	-12.22
CC1CCN(C(=O)[C@H]2CC[C@H](C)CC2)S1(=O)=O	REAL250004912654	0	38	0.0	-24.12	294.86	4.11	-20.01
CC1CCN(C(=O)C2=CC3=CN=CC=C3C=C2)S1(=O)=O	REAL250004912655	0	34	0.0	-17.39	280.89	3.71	-13.68
CC(C)C1=C(C(=O)N2CCC(C)S2(=O)=O)C=CN1	REAL250004912656	0	36	0.0	-17.58	285.84	3.15	-14.43
CC1CCN(C(=O)C=CC2CCCCCC2)S1(=O)=O	REAL250004912657	0	42	0.0	-13.50	320.40	5.47	-8.03
CC1CCN(C(=O)C2CCC3=CC=CC=C3C2)S1(=O)=O	REAL250004912658	0	39	0.0	-13.71	309.49	5.85	-7.86
CC1CCN(C(=O)[C@@H]2C[C@H]2C2CCC2)S1(=O)=O	REAL250004912659	0	36	0.0	-13.05	292.16	4.66	-8.39
CC1CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)S1(=O)=O	REAL250004912660	0	37	0.0	-11.52	277.76	4.61	-6.91
CC(CC(=O)N1CCC(C)S1(=O)=O)N1C=CN=C1	REAL250004912661	0	35	0.0	-15.24	289.54	4.10	-11.14
CCN1C=CC(CC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912662	0	35	0.0	-19.38	295.55	2.79	-16.59
CC1CCN(C(=O)CC2=CN3CCCCC3=N2)S1(=O)=O	REAL250004912663	0	39	0.0	-20.91	314.99	4.47	-16.44
CSC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912664	0	32	0.0	-15.51	270.26	4.18	-11.33
CC1CCN(C(=O)C2CC2C2CCCC2)S1(=O)=O	REAL250004912665	0	39	0.0	-12.44	302.31	5.06	-7.38
COC(CC(=O)N1CCC(C)S1(=O)=O)C(F)(F)F	REAL250004912666	0	32	0.0	-13.03	279.67	2.07	-10.96
CSCC1(CC(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912667	0	36	0.0	-13.55	303.64	4.30	-9.25
CC1CCN(C(=O)CN2C=NC(C(N)=O)=N2)S1(=O)=O	REAL250004912668	0	32	0.0	-24.94	284.83	-1.03	-25.97
CC1CCN(C(=O)C2=NN(C(C)(C)C)N=N2)S1(=O)=O	REAL250004912669	0	36	0.0	-20.65	300.54	1.71	-18.94
CC1CCN(C(=O)[C@H]2CC[C@H](C3CCC3)CC2)S1(=O)=O	REAL250004912670	0	45	0.0	-11.89	338.65	6.32	-5.57
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1C#N	REAL250004912671	0	34	0.0	-15.50	289.42	2.95	-12.55
CC1=CC2=C(C(=O)N3CCC(C)S3(=O)=O)N=CN2C=C1	REAL250004912672	0	35	0.0	-24.56	292.93	6.32	-18.24
CC1CCN(C(=O)CC2(C#N)CCCCC2)S1(=O)=O	REAL250004912673	0	39	0.0	-16.84	304.38	4.14	-12.70
CC(=CC(=O)N1CCC(C)S1(=O)=O)C(C)(C)C	REAL250004912674	0	38	0.0	-13.67	295.45	4.13	-9.54
CC1CCN(C(=O)C=CC2=CN(C)N=N2)S1(=O)=O	REAL250004912675	0	32	0.0	-25.25	282.45	1.19	-24.06
CCCCCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1	REAL250004912676	0	41	0.0	-17.62	334.12	4.07	-13.55
CCCCCC1=NNC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912676	1	41	0.0	-16.47	330.26	4.00	-12.47
CC1=CC([N+](=O)[O-])=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912677	0	33	0.0	-15.36	290.02	4.04	-11.32
CC1CCN(C(=O)CN2C=C(C3CC3)C=N2)S1(=O)=O	REAL250004912678	0	36	0.0	-17.40	303.53	3.70	-13.70
CC1CCN(C(=O)C2=CC=CC3=C2COCC3)S1(=O)=O	REAL250004912679	0	37	0.0	-16.72	296.71	3.41	-13.31
CC1CCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004912680	0	33	0.0	-13.37	281.10	4.09	-9.28
CC(=CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CO1	REAL250004912681	0	33	0.0	-16.39	281.18	3.52	-12.87
CC1CCN(C(=O)C2=CC=NN2C(F)F)S1(=O)=O	REAL250004912682	0	29	0.0	-16.16	250.23	1.32	-14.84
CC1=NN(C(C)CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912683	0	38	0.0	-16.44	310.88	3.19	-13.25
CC1CCN(C(=O)C2CCCC3CC32)S1(=O)=O	REAL250004912684	0	36	0.0	-12.72	278.21	4.30	-8.42
CC1CCN(C(=O)CCCC2=CC=CN=C2)S1(=O)=O	REAL250004912685	0	37	0.0	-15.35	309.49	3.98	-11.37
CC1CCN(C(=O)C2=CC=C(CF)C=C2)S1(=O)=O	REAL250004912686	0	32	0.0	-16.73	267.38	4.09	-12.64
COC(C(=O)N1CCC(C)S1(=O)=O)C1CCOC1	REAL250004912687	0	37	0.0	-12.95	284.57	1.80	-11.15
CC1CCN(C(=O)C2=CC=C3COCCC3=C2)S1(=O)=O	REAL250004912688	0	37	0.0	-16.58	293.88	3.31	-13.27
CC1CCN(C(=O)CCC2CC2(F)F)S1(=O)=O	REAL250004912689	0	32	0.0	-14.43	277.07	3.67	-10.76
COCCCOCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912690	0	39	0.0	-14.61	322.43	1.10	-13.51
COCC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912691	0	35	0.0	-16.92	289.40	1.21	-15.71
CC1=C(CC(=O)N2CCC(C)S2(=O)=O)OC=C1	REAL250004912692	0	32	0.0	-15.83	273.28	2.95	-12.88
CC1CCN(C(=O)C2=CN=C3CCCN23)S1(=O)=O	REAL250004912693	0	33	0.0	-22.80	267.83	2.79	-20.01
CC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C(N)=N1	REAL250004912694	0	32	0.0	-16.54	269.97	0.22	-16.32
CC1CCN(C(=O)C2=C3CCCCN3C=C2)S1(=O)=O	REAL250004912695	0	37	0.0	-18.72	287.76	4.62	-14.10
CC1CCN(C(=O)C2=CC=C(C3CC3)C=C2)S1(=O)=O	REAL250004912696	0	36	0.0	-15.61	288.57	5.36	-10.25
COC(C(=O)N1CCC(C)S1(=O)=O)C1CCCC1	REAL250004912697	0	39	0.0	-10.87	291.28	4.95	-5.92
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912698	0	39	0.0	-14.30	317.68	6.00	-8.30
CC1CCN(C(=O)C2CC3=CC=CC=C3CO2)S1(=O)=O	REAL250004912699	0	37	0.0	-16.37	298.35	4.74	-11.63
COC(C(=O)N1CCC(C)S1(=O)=O)C1CCCCC1	REAL250004912700	0	42	0.0	-13.77	313.39	4.44	-9.33
CC(CC1=CC=CO1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912701	0	35	0.0	-14.94	289.86	3.53	-11.41
CC1CC2=CC(C(=O)N3CCC(C)S3(=O)=O)=CC=C2O1	REAL250004912702	0	37	0.0	-16.25	297.18	3.83	-12.42
CC1CCN(C(=O)C2CC3(C2)CCCCC3)S1(=O)=O	REAL250004912703	0	42	0.0	-11.56	315.90	5.41	-6.15
COCC1=CSC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912704	0	33	0.0	-15.30	286.39	2.45	-12.85
CC[C@@H]1CCO[C@@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912705	0	36	0.0	-14.71	276.33	3.13	-11.58
CC(CC(=O)N1CCC(C)S1(=O)=O)C1CCCO1	REAL250004912706	0	39	0.0	-13.70	301.98	2.83	-10.87
CC1CCN(C(=O)C2=NOC3=C2COCC3)S1(=O)=O	REAL250004912707	0	33	0.0	-19.48	274.94	1.61	-17.87
CC1CCN(C(=O)C2=CN(C3CC3)N=N2)S1(=O)=O	REAL250004912708	0	32	0.0	-21.42	274.10	1.86	-19.56
CC1CCN(C(=O)C2CCC3C(C2)C3(F)F)S1(=O)=O	REAL250004912709	0	36	0.0	-29.09	291.87	4.19	-24.90
CC1CCN(C(=O)COCC(F)F)S1(=O)=O	REAL250004912710	0	29	0.0	-19.27	259.19	1.88	-17.39
CC1CCN(C(=O)[C@@H]2C[C@H]2OC(C)(C)C)S1(=O)=O	REAL250004912711	0	39	0.0	-14.32	313.32	2.98	-11.34
CC1CCN(C(=O)C2=NC=CC=C2F)S1(=O)=O	REAL250004912712	0	28	0.0	-19.21	244.11	2.90	-16.31
CC1CCN(C(=O)C2=CN=C3CCCCCN23)S1(=O)=O	REAL250004912713	0	39	0.0	-20.02	295.47	3.65	-16.37
CC1=CC=CC=C1CC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912714	0	41	0.0	-12.81	323.29	5.92	-6.89
CC1=C(C(=O)N2CCC(C)S2(=O)=O)OC(C(F)F)=C1	REAL250004912715	0	32	0.0	-15.49	280.37	4.42	-11.07
COCC(OC)C(=O)N1CCC(C)S1(=O)=O	REAL250004912716	0	33	0.0	-15.07	268.77	0.84	-14.23
CC1CCN(C(=O)C2=CN=C3COCCN23)S1(=O)=O	REAL250004912717	0	34	0.0	-20.16	273.86	0.96	-19.20
CC1CCN(C(=O)CC2(C#N)CCOCC2)S1(=O)=O	REAL250004912718	0	37	0.0	-16.39	296.24	1.82	-14.57
CC1CCN(C(=O)C2CC3=C(Cl)C=CC=C32)S1(=O)=O	REAL250004912719	0	33	0.0	-14.59	294.14	5.16	-9.43
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CO1	REAL250004912720	0	35	0.0	-13.97	290.83	3.65	-10.32
CC1CCN(C(=O)CC(C2CCC2)C2CCC2)S1(=O)=O	REAL250004912721	0	45	0.0	-11.23	336.37	6.34	-4.89
CC1CCN(C(=O)C2C3CCCCCCC32)S1(=O)=O	REAL250004912722	0	42	0.0	-12.55	312.71	5.40	-7.15
CC1CCN(C(=O)C2=CC3=NN=NN3C=C2)S1(=O)=O	REAL250004912723	0	30	0.0	-18.93	267.57	1.47	-17.46
CC1CCN(C(=O)C2CCC(C3CC3)CC2)S1(=O)=O	REAL250004912724	0	42	0.0	-11.86	321.29	5.78	-6.08
CC1CCN(C(=O)C2=C3SC=CC3=NC=N2)S1(=O)=O	REAL250004912725	0	30	0.0	-17.37	269.67	3.84	-13.53
CCCC(OCC)C(=O)N1CCC(C)S1(=O)=O	REAL250004912726	0	38	0.0	-13.89	299.25	3.75	-10.14
CC1CCN(C(=O)C2C3CC4=CC=CC=C4C32)S1(=O)=O	REAL250004912727	0	37	0.0	-14.42	298.05	5.91	-8.51
CCOC(C(=O)N1CCC(C)S1(=O)=O)C1CC1	REAL250004912728	0	36	0.0	-13.49	290.49	3.99	-9.50
CSC1=CC(C)=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912729	0	33	0.0	-15.46	288.71	4.51	-10.95
CC1CCN(C(=O)C=CC2=CC=CS2)S1(=O)=O	REAL250004912730	0	30	0.0	-15.65	271.81	3.74	-11.91
CC(C)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912731	0	38	0.0	-15.44	300.30	5.12	-10.32
CC1CCN(C(=O)C2=CN(C3CC3)N=C2)S1(=O)=O	REAL250004912732	0	33	0.0	-18.80	273.59	2.57	-16.23
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=NC=C1	REAL250004912733	0	37	0.0	-13.93	302.08	3.68	-10.25
CC1CCN(C(=O)C2=C3C=CSC3=CN=C2)S1(=O)=O	REAL250004912734	0	31	0.0	-17.65	276.94	2.90	-14.75
CC1CCN(C(=O)CC2=CSC=N2)S1(=O)=O	REAL250004912735	0	28	0.0	-16.39	255.49	1.33	-15.06
CC1=CC=CC=C1COCC(=O)N1CCC(C)S1(=O)=O	REAL250004912736	0	39	0.0	-16.18	322.32	5.30	-10.88
CC1=CC=CC(COCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912737	0	39	0.0	-16.38	327.56	5.28	-11.10
CC1CCN(C(=O)C2=C3SC=CC3=CC=N2)S1(=O)=O	REAL250004912738	0	31	0.0	-18.92	274.46	4.16	-14.76
CC1CCN(C(=O)CN2C=CC(C(F)F)=N2)S1(=O)=O	REAL250004912739	0	32	0.0	-19.99	286.79	2.40	-17.59
CC1=CN2C=CN=C2C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912740	0	35	0.0	-23.94	299.66	4.61	-19.33
CC1CCN(C(=O)C2CCCC3(CC3)C2)S1(=O)=O	REAL250004912741	0	39	0.0	-23.85	305.76	4.80	-19.05
CCCN1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912742	0	35	0.0	-15.38	282.65	2.72	-12.66
CC1=CC=C(COCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912743	0	39	0.0	-16.34	327.56	5.29	-11.05
CC1=CN=CN1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912744	0	32	0.0	-16.79	273.90	3.71	-13.08
COC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912745	0	36	0.0	-16.25	291.04	3.42	-12.83
CCC1=CNC(=O)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912746	0	35	0.0	-27.00	298.19	1.67	-25.33
CC1CCN(C(=O)C2=C(Cl)C=NN2C)S1(=O)=O	REAL250004912747	0	29	0.0	-15.57	269.36	1.55	-14.02
CC1=CC(CC(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1	REAL250004912748	0	38	0.0	-14.38	314.57	5.50	-8.88
CCN1N=CC(Cl)=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912749	0	32	0.0	-15.89	290.19	2.44	-13.45
CC1CCN(C(=O)C=CC2=CC=C(C(N)=O)O2)S1(=O)=O	REAL250004912750	0	34	0.0	-18.19	304.29	-0.27	-18.46
CCCCC(C(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004912751	0	43	0.0	-11.75	318.77	5.02	-6.73
COC(C(=O)N1CCC(C)S1(=O)=O)C1CCC1	REAL250004912752	0	36	0.0	-12.26	280.69	3.89	-8.37
CC1CCN(C(=O)C2CCC3(CC3)CC2)S1(=O)=O	REAL250004912753	0	39	0.0	-12.05	302.24	5.03	-7.02
CC1CCN(C(=O)C2CCC3=CC(F)=CC=C32)S1(=O)=O	REAL250004912754	0	36	0.0	-13.84	300.14	5.23	-8.61
CC1CCN(C(=O)C2=NN(C)C=C2Cl)S1(=O)=O	REAL250004912755	0	29	0.0	-20.11	264.14	2.30	-17.81
COC1=CC=C(C=CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912756	0	37	0.0	-15.84	310.84	3.98	-11.86
CC1CCN(C(=O)C2=C(Cl)SC=C2)S1(=O)=O	REAL250004912757	0	26	0.0	-14.62	251.96	2.92	-11.70
CC(=CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CS1	REAL250004912758	0	33	0.0	-14.32	290.19	4.50	-9.82
CC1CCN(C(=O)CCC2=CN(C)N=N2)S1(=O)=O	REAL250004912759	0	34	0.0	-21.14	290.19	1.45	-19.69
CCOCCOCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912760	0	42	0.0	-15.78	344.18	2.22	-13.56
CSC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)O1	REAL250004912761	0	33	0.0	-16.84	284.81	3.43	-13.41
CC(=O)NC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004912762	0	35	0.0	-22.51	291.99	1.88	-20.63
CC1=CC=NN1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912763	0	32	0.0	-17.75	273.96	2.05	-15.70
CC1CCN(C(=O)C2=NC=C3C(F)=CC=CN32)S1(=O)=O	REAL250004912764	0	32	0.0	-21.09	276.98	4.95	-16.14
COC1=NOC(CCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912765	0	35	0.0	-15.27	301.34	0.55	-14.72
CC1CCN(C(=O)CC2=CC(C3CC3)=NO2)S1(=O)=O	REAL250004912766	0	35	0.0	-16.27	299.07	3.85	-12.42
CC1CCN(C(=O)C2=CN=C3SC=CC3=C2)S1(=O)=O	REAL250004912767	0	31	0.0	-19.56	272.11	2.61	-16.95
CC1CCN(C(=O)C2=CSC=C2Cl)S1(=O)=O	REAL250004912768	0	26	0.0	-14.51	251.75	2.89	-11.62
CC1CCN(C(=O)[C@@H]2C[C@H]2C2CCOCC2)S1(=O)=O	REAL250004912769	0	40	0.0	-14.07	316.64	3.43	-10.64
CCC(CC(=O)N1CCC(C)S1(=O)=O)C(C)(C)C	REAL250004912770	0	43	0.0	-11.54	309.04	4.40	-7.14
CCC1=CC=C(F)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912771	0	35	0.0	-15.17	291.18	4.85	-10.32
COCC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CS1	REAL250004912772	0	33	0.0	-16.40	288.45	2.13	-14.27
CC1CCN(C(=O)C2=CC=C3C=CN(C)C3=C2)S1(=O)=O	REAL250004912773	0	36	0.0	-19.63	292.75	5.01	-14.62
CC1CCN(C(=O)C2=CN3CCC(C)CC3=N2)S1(=O)=O	REAL250004912774	0	39	0.0	-20.84	311.30	5.12	-15.72
CC1CCN(C(=O)CC2CCC(F)(F)CC2)S1(=O)=O	REAL250004912775	0	38	0.0	-12.80	302.71	4.57	-8.23
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912776	0	39	0.0	-14.42	320.90	6.16	-8.26
CC1CCN(C(=O)C2=CC=C(C(F)F)O2)S1(=O)=O	REAL250004912777	0	29	0.0	-15.41	262.76	3.74	-11.67
CC1CCN(C(=O)C2=C(C(F)F)N=CO2)S1(=O)=O	REAL250004912778	0	28	0.0	-18.80	252.09	0.22	-18.58
CC1=NC=C(C=CC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912779	0	32	0.0	-16.22	288.82	2.64	-13.58
CC1CCN(C(=O)C2=CC=NC3=CC=NN32)S1(=O)=O	REAL250004912780	0	31	0.0	-22.78	273.34	2.10	-20.68
CC1CCN(C(=O)CC2=CC=C(C(N)=O)N=C2)S1(=O)=O	REAL250004912781	0	35	0.0	-17.16	303.55	-0.77	-17.93
CC1CCN(C(=O)C2=CN3CCOCC3=N2)S1(=O)=O	REAL250004912782	0	34	0.0	-21.05	281.42	2.15	-18.90
CCC1=NOC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912783	0	31	0.0	-13.60	258.30	2.24	-11.36
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CO2)S1(=O)=O	REAL250004912784	0	33	0.0	-15.27	283.63	3.75	-11.52
CC1CCN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)S1(=O)=O	REAL250004912785	0	34	0.0	-24.19	278.95	-0.45	-24.64
CCC(NC(C)=O)C(=O)N1CCC(C)S1(=O)=O	REAL250004912786	0	35	0.0	-17.51	281.02	0.23	-17.28
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1F	REAL250004912787	0	32	0.0	-17.56	278.56	4.20	-13.36
CC1=CN2C=C(C(=O)N3CCC(C)S3(=O)=O)N=C2C=C1	REAL250004912788	0	35	0.0	-22.29	295.06	5.51	-16.78
CC1CCN(C(=O)C2=CC3=NC=CC=C3S2)S1(=O)=O	REAL250004912789	0	31	0.0	-18.20	272.84	3.28	-14.92
CC1CCN(C(=O)C2COC(=O)N2C)S1(=O)=O	REAL250004912790	0	31	0.0	-16.78	256.85	0.64	-16.14
CC1CCN(C(=O)C2=NC=C3C=CC=CN32)S1(=O)=O	REAL250004912791	0	32	0.0	-23.03	270.57	4.90	-18.13
CC1CCN(C(=O)C2=CC=NN2CC2CCC2)S1(=O)=O	REAL250004912792	0	39	0.0	-15.47	309.70	4.03	-11.44
CC1=CC(C)=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912793	0	32	0.0	-14.71	269.47	4.22	-10.49
CC1CCN(C(=O)C2CC2(C)Br)S1(=O)=O	REAL250004912794	0	29	0.0	-12.10	259.81	3.25	-8.85
CC(=CC1CCC(C)CC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912795	0	45	0.0	-12.58	348.27	6.22	-6.36
CC1CCN(C(=O)C2=NN(C)C3=CC=CC=C32)S1(=O)=O	REAL250004912796	0	35	0.0	-21.58	294.94	3.95	-17.63
CC1OC(C)C(C(=O)N2CCC(C)S2(=O)=O)C1C	REAL250004912797	0	39	0.0	-12.84	299.10	2.36	-10.48
CC1CCN(C(=O)CN2CC(=O)N(C)C2=O)S1(=O)=O	REAL250004912798	0	34	0.0	-19.48	294.66	1.08	-18.40
CSC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CO1	REAL250004912799	0	30	0.0	-16.82	267.03	2.58	-14.24
CC1CCN(C(=O)C2=COC(C(F)F)=C2)S1(=O)=O	REAL250004912800	0	29	0.0	-16.68	257.17	2.44	-14.24
CC1CCN(C(=O)C2CC(C3CC3)C2)S1(=O)=O	REAL250004912801	0	36	0.0	-12.09	287.31	4.68	-7.41
CSCCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912802	0	41	0.0	-13.30	342.40	5.53	-7.77
CC1CCN(C(=O)C=CSC2=CC=CC=C2)S1(=O)=O	REAL250004912803	0	34	0.0	-15.51	306.78	5.22	-10.29
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CSC=C2)S1(=O)=O	REAL250004912804	0	33	0.0	-13.73	290.61	4.43	-9.30
CC1CCN(C(=O)CC2=C3CCCCN3N=C2)S1(=O)=O	REAL250004912805	0	39	0.0	-17.37	315.72	3.57	-13.80
CC1C(C(=O)N2CCC(C)S2(=O)=O)C1C1CC1	REAL250004912806	0	36	0.0	-13.02	294.53	4.74	-8.28
CC1CCN(C(=O)C2CCCC23CC3)S1(=O)=O	REAL250004912807	0	36	0.0	-12.87	284.78	4.18	-8.69
COC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912808	0	35	0.0	-16.77	288.03	1.48	-15.29
CC1CCN(C(=O)CC2CC3=CC=CC=C3O2)S1(=O)=O	REAL250004912809	0	37	0.0	-16.75	306.91	4.32	-12.43
COCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912810	0	36	0.0	-18.04	299.43	0.96	-17.08
COC1=CC(C)=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912811	0	39	0.0	-16.63	312.96	4.06	-12.57
CC1CCN(C(=O)CC2(C3=CC=CC=C3)CC2)S1(=O)=O	REAL250004912812	0	39	0.0	-13.01	319.00	6.14	-6.87
CC1CC(C(=O)N2CCC(C)S2(=O)=O)C(C)O1	REAL250004912813	0	36	0.0	-12.01	280.99	2.19	-9.82
CC1CCN(C(=O)C2CC3CC2C2CC23)S1(=O)=O	REAL250004912814	0	37	0.0	-11.42	268.07	4.44	-6.98
CC1CCN(C(=O)C2CC3=CC=C(Cl)C=C32)S1(=O)=O	REAL250004912815	0	33	0.0	-14.59	294.09	5.18	-9.41
CCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004912816	0	35	0.0	-16.23	283.59	2.50	-13.73
CC1CCN(C(=O)CC2=CC=C(C#N)N=C2)S1(=O)=O	REAL250004912817	0	32	0.0	-16.42	287.57	2.69	-13.73
CC1CCN(C(=O)C2=CN=CC(C(F)F)=C2)S1(=O)=O	REAL250004912818	0	31	0.0	-15.55	266.58	2.38	-13.17
CCOC(C(=O)N1CCC(C)S1(=O)=O)C1CCOC1	REAL250004912819	0	40	0.0	-13.72	315.89	1.76	-11.96
CC(C(=O)N1CCC(C)S1(=O)=O)C(C)C(C)(C)C	REAL250004912820	0	43	0.0	-11.74	304.25	4.18	-7.56
CC1CCN(C(=O)C=CCCC2=CC=CC=C2)S1(=O)=O	REAL250004912821	0	39	0.0	-14.84	327.56	6.33	-8.51
COC1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1	REAL250004912822	0	32	0.0	-16.96	273.62	2.18	-14.78
CC1=NN(CC(C)C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912823	0	38	0.0	-16.24	308.73	3.54	-12.70
CC1CCN(C(=O)C2=CC=CN(C3CC3)C2=O)S1(=O)=O	REAL250004912824	0	36	0.0	-28.97	303.05	3.56	-25.41
CC1=CN=C(F)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912825	0	31	0.0	-17.82	267.84	2.22	-15.60
CC1=CC(F)=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912826	0	31	0.0	-15.73	264.41	2.14	-13.59
CCOC1CC2(CC2C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912827	0	40	0.0	-13.99	324.74	3.81	-10.18
CC1CCN(C(=O)C2=COC(C#N)=C2)S1(=O)=O	REAL250004912828	0	27	0.0	-15.22	243.47	1.87	-13.35
CC1CCN(C(=O)C2=CN(C(F)F)N=C2)S1(=O)=O	REAL250004912829	0	29	0.0	-16.26	257.59	1.22	-15.04
CCCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912830	0	35	0.0	-14.37	295.91	5.09	-9.28
CCOCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912831	0	41	0.0	-13.54	331.70	3.55	-9.99
CC1CCN(C(=O)C2=NC=C3CCCCN32)S1(=O)=O	REAL250004912832	0	36	0.0	-20.14	287.14	4.45	-15.69
CCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C(C2CC2)=N1	REAL250004912833	0	39	0.0	-16.75	315.42	4.05	-12.70
CC1CCN(C(=O)C2CCC23CCOCC3)S1(=O)=O	REAL250004912834	0	40	0.0	-11.61	293.60	2.89	-8.72
CC1CCN(C(=O)C2=CN3C=CN=C3N=C2)S1(=O)=O	REAL250004912835	0	31	0.0	-20.87	272.38	4.44	-16.43
CC1CCN(C(=O)C2=CC3=NC=CC=C3C=C2)S1(=O)=O	REAL250004912836	0	34	0.0	-22.83	281.03	3.61	-19.22
CCOC(C(=O)N1CCC(C)S1(=O)=O)C1CCCC1	REAL250004912837	0	42	0.0	-10.19	310.91	5.88	-4.31
CC1CC1C1CC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912838	0	36	0.0	-12.91	291.14	4.64	-8.27
CCN1N=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912839	0	35	0.0	-19.28	281.15	2.40	-16.88
CC1CCN(C(=O)C2=CN(CC3CC3)N=C2)S1(=O)=O	REAL250004912840	0	36	0.0	-15.75	297.11	3.45	-12.30
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1CCC#N	REAL250004912841	0	36	0.0	-21.28	302.00	2.89	-18.39
CC1CCN(C(=O)C2=CN=C3C=CNC3=C2)S1(=O)=O	REAL250004912842	0	32	0.0	-20.36	265.30	1.40	-18.96
CCC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)N=C1	REAL250004912843	0	37	0.0	-16.71	308.36	3.96	-12.75
CC1CCN(C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)S1(=O)=O	REAL250004912844	0	37	0.0	-14.49	277.82	3.49	-11.00
CSC1=NC=CN=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912845	0	31	0.0	-17.75	273.16	2.18	-15.57
CC1CCN(C(=O)C2=CN=C(C3CC3)O2)S1(=O)=O	REAL250004912846	0	32	0.0	-17.21	275.88	1.80	-15.41
CC1=NC=C(CC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912847	0	31	0.0	-17.17	269.39	-0.23	-17.40
CC1CCN(C(=O)CC2CCN(C)C2=O)S1(=O)=O	REAL250004912848	0	36	0.0	-21.09	293.01	3.08	-18.01
CC1=CC(C)=C(CC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912849	0	35	0.0	-14.24	302.19	4.64	-9.60
CC1CCN(C(=O)CC2=CC=C(F)C=N2)S1(=O)=O	REAL250004912850	0	31	0.0	-15.84	271.84	2.63	-13.21
CC1CCN(C(=O)C=CC2=CC=CC=C2F)S1(=O)=O	REAL250004912851	0	33	0.0	-15.95	287.25	4.69	-11.26
CC1CCN(C(=O)C=CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004912852	0	33	0.0	-14.56	287.83	4.74	-9.82
CC1=NC(C(C)C)=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912853	0	39	0.0	-15.63	317.79	3.10	-12.53
CC1CCN(C(=O)C2=CC=CN3N=CC=C23)S1(=O)=O	REAL250004912854	0	32	0.0	-19.60	278.99	3.16	-16.44
CC1CCN(C(=O)C2CCC3=NN=CN3CC2)S1(=O)=O	REAL250004912855	0	38	0.0	-19.83	303.10	4.83	-15.00
CC1CCN(C(=O)CC2CCNC2=O)S1(=O)=O	REAL250004912856	0	33	0.0	-20.51	270.80	0.87	-19.64
CC1CCN(C(=O)C2CNC(=O)N2C)S1(=O)=O	REAL250004912857	0	32	0.0	-17.53	265.91	-1.08	-18.61
CC1CCN(C(=O)C2=CC(=O)N(C)C=N2)S1(=O)=O	REAL250004912858	0	31	0.0	-20.31	265.52	3.09	-17.22
CC1CCN(C(=O)C2CN(C)CC(C)O2)S1(=O)=O	REAL250004912859	0	38	0.0	-15.84	297.53	0.73	-15.11
CC1CCN(C(=O)C2C3(CC3)C23CC3)S1(=O)=O	REAL250004912860	0	34	0.0	-14.45	287.14	4.87	-9.58
CC1CCN(C(=O)C2=C(C(F)F)C=CS2)S1(=O)=O	REAL250004912861	0	29	0.0	-18.27	258.70	3.68	-14.59
CC1CCN(C(=O)CC2CCC(C)(C)CO2)S1(=O)=O	REAL250004912862	0	42	0.0	-13.68	322.58	4.20	-9.48
CC1CCN(C(=O)CC(C)(C)CC(F)F)S1(=O)=O	REAL250004912863	0	37	0.0	-12.67	289.49	3.79	-8.88
CC1CCN(C(=O)C2CCC=CCC2)S1(=O)=O	REAL250004912864	0	36	0.0	-12.20	279.67	4.07	-8.13
CCN1C=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912865	0	36	0.0	-18.30	285.65	4.35	-13.95
CC1CCN(C(=O)CN2N=CC3=CC=CN=C32)S1(=O)=O	REAL250004912866	0	34	0.0	-22.80	295.56	2.92	-19.88
CC(C)N1C(=O)CC[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912867	0	39	0.0	-14.30	299.03	2.75	-11.55
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912868	0	35	0.0	-17.32	288.42	2.90	-14.42
CC1CCN(C(=O)C=CC2=CSC=C2)S1(=O)=O	REAL250004912869	0	30	0.0	-14.93	271.63	3.63	-11.30
CC1CCN(C(=O)CC2=CC=C(Cl)C=N2)S1(=O)=O	REAL250004912870	0	31	0.0	-15.50	282.18	3.04	-12.46
CC1CCN(C(=O)C2=COC(C(C)(C)C)=N2)S1(=O)=O	REAL250004912871	0	37	0.0	-17.11	305.69	2.06	-15.05
CC1CCN(C(=O)C[C@@H]2C[C@H]2C2CC2)S1(=O)=O	REAL250004912872	0	36	0.0	-12.36	296.29	4.99	-7.37
CC1CCN(C(=O)CCC2CC(C)(C)CO2)S1(=O)=O	REAL250004912873	0	42	0.0	-13.82	329.97	3.41	-10.41
CC1CCN(C(=O)C23CC(C(C)(C)C)(C2)C3)S1(=O)=O	REAL250004912874	0	42	0.0	-12.20	323.07	5.73	-6.47
CC1CCN(C(=O)C2CC3CCC(C2)S3)S1(=O)=O	REAL250004912875	0	37	0.0	-12.42	286.69	4.26	-8.16
CC1CCN(C(=O)C2=CSC=C2C(F)F)S1(=O)=O	REAL250004912876	0	29	0.0	-15.97	265.69	3.26	-12.71
CC(C)CN1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912877	0	38	0.0	-19.28	311.42	4.18	-15.10
CC1CCN(C(=O)CCCCC2=CC=CC=C2)S1(=O)=O	REAL250004912878	0	41	0.0	-13.30	336.13	6.54	-6.76
CC1CCN(C(=O)CC2CC(C)(C)CO2)S1(=O)=O	REAL250004912879	0	39	0.0	-14.50	308.73	3.27	-11.23
CC1CCN(C(=O)C2CCCC(=O)N2C)S1(=O)=O	REAL250004912880	0	36	0.0	-16.73	283.36	1.72	-15.01
CC1CCN(C(=O)CNC(=O)N2CCCC2)S1(=O)=O	REAL250004912881	0	38	0.0	-18.97	310.38	0.83	-18.14
CCN1N=C(C2CC2)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912882	0	39	0.0	-16.67	312.88	4.09	-12.58
CC1=CN2N=CC(C(=O)N3CCC(C)S3(=O)=O)=C2N=C1	REAL250004912883	0	34	0.0	-25.37	284.49	2.85	-22.52
CC1CCN(C(=O)CC2CCC3(CCC3)O2)S1(=O)=O	REAL250004912884	0	40	0.0	-15.39	316.17	4.22	-11.17
C=C1CCC(C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912885	0	36	0.0	-12.10	283.40	4.16	-7.94
CC1CCN(C(=O)C2CCOC3(CCC3)C2)S1(=O)=O	REAL250004912886	0	40	0.0	-12.76	308.12	3.12	-9.64
CC1CCN(C(=O)C2CCC=CCCC2)S1(=O)=O	REAL250004912887	0	39	0.0	-22.72	293.26	4.36	-18.36
CC1CCN(C(=O)C2=C3CCCC3=NN2C)S1(=O)=O	REAL250004912888	0	36	0.0	-18.58	299.48	2.89	-15.69
CC1CCN(C(=O)C2=CC=NN2C2CC2)S1(=O)=O	REAL250004912889	0	33	0.0	-16.29	270.80	2.79	-13.50
CC1=CN=C(F)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912890	0	31	0.0	-15.91	265.94	2.16	-13.75
CC(C(=O)N1CCC(C)S1(=O)=O)C1CCCO1	REAL250004912891	0	36	0.0	-14.67	282.53	2.06	-12.61
CC1CCN(C(=O)C2CC3(C2)CC(F)(F)C3)S1(=O)=O	REAL250004912892	0	36	0.0	-13.35	298.10	4.54	-8.81
CC1=NC(C)=C(CC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912893	0	34	0.0	-15.43	298.24	2.67	-12.76
CC1CCN(C(=O)COCC2=CC=CC=N2)S1(=O)=O	REAL250004912894	0	35	0.0	-16.64	298.91	2.92	-13.72
CCN1C=C(Cl)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912895	0	33	0.0	-17.10	283.54	4.21	-12.89
CC1CCN(C(=O)C2CCC3=NNC=C3C2C)S1(=O)=O	REAL250004912896	0	39	0.0	-15.82	309.29	2.58	-13.24
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912897	0	38	0.0	-16.95	308.80	4.02	-12.93
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912898	0	32	0.0	-16.96	274.72	3.07	-13.89
CC1CCN(C(=O)C2=NNC3=C2CC(C)CC3)S1(=O)=O	REAL250004912899	0	39	0.0	-18.96	308.02	3.45	-15.51
CC1CCN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)S1(=O)=O	REAL250004912900	0	36	0.0	-19.69	290.33	-0.34	-20.03
CC1CCN(C(=O)[C@@H]2CC=CC[C@H]2C)S1(=O)=O	REAL250004912901	0	36	0.0	-12.54	281.39	4.08	-8.46
CC1CCN(C(=O)C2=NSC3=CC=CC=C32)S1(=O)=O	REAL250004912902	0	31	0.0	-18.41	273.71	4.12	-14.29
CC1CCN(C(=O)C[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004912903	0	39	0.0	-13.76	320.04	6.30	-7.46
CC(=O)C1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912904	0	33	0.0	-21.63	277.25	2.00	-19.63
CC1CCN(C(=O)C2C3CCC(=O)C32)S1(=O)=O	REAL250004912905	0	32	0.0	-15.27	255.35	2.76	-12.51
CC1CCN(C(=O)C2=NN3CCCC(=O)C3=C2)S1(=O)=O	REAL250004912906	0	35	0.0	-22.06	293.77	2.48	-19.58
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004912907	0	37	0.0	-16.30	295.59	4.35	-11.95
CCN1N=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C1CC1	REAL250004912908	0	39	0.0	-19.75	320.85	4.64	-15.11
COC1=NN(C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912909	0	33	0.0	-19.17	276.08	-0.68	-19.85
CC1CCN(C(=O)C2=CC=C3N=CN(C)C3=N2)S1(=O)=O	REAL250004912910	0	34	0.0	-20.75	288.13	5.09	-15.66
CC1=NNC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CC=C12	REAL250004912911	0	35	0.0	-18.96	294.66	2.74	-16.22
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1C#N	REAL250004912912	0	36	0.0	-14.22	298.41	4.64	-9.58
CCOC1C(C)C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912913	0	36	0.0	-15.58	298.68	2.54	-13.04
CC1CCN(C(=O)C2CN(S(C)(=O)=O)C2)S1(=O)=O	REAL250004912914	0	34	0.0	-19.44	296.98	-1.61	-21.05
CC1CCN(C(=O)C2=CN(C)C(=O)N2C)S1(=O)=O	REAL250004912915	0	33	0.0	-17.75	271.25	2.02	-15.73
CC1CCN(C(=O)CCN2C=NN=N2)S1(=O)=O	REAL250004912916	0	30	0.0	-20.33	262.92	1.32	-19.01
COC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912917	0	38	0.0	-15.08	320.42	1.67	-13.41
CC1=CC(C)=C(CC(=O)N2CCC(C)S2(=O)=O)C(=O)N1	REAL250004912918	0	38	0.0	-24.84	314.29	2.21	-22.63
CC1CCN(C(=O)C=CC2=CN(C)C=N2)S1(=O)=O	REAL250004912919	0	33	0.0	-23.78	286.11	4.11	-19.67
CC1CCN(C(=O)CC2CC=CCC2)S1(=O)=O	REAL250004912920	0	36	0.0	-12.20	283.92	4.36	-7.84
CC1CCN(C(=O)C2=C(C(F)F)SC=C2)S1(=O)=O	REAL250004912921	0	29	0.0	-18.08	267.01	3.40	-14.68
CC1=CC(C)=NN1CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912922	0	41	0.0	-17.72	337.33	4.01	-13.71
CC1CCN(C(=O)C2=NC=CC3=CC=CN=C32)S1(=O)=O	REAL250004912923	0	33	0.0	-24.27	279.20	3.58	-20.69
CC(C)C1CC(C(=O)N2CCC(C)S2(=O)=O)CCO1	REAL250004912924	0	42	0.0	-11.87	310.75	3.44	-8.43
CC1CCN(C(=O)C2=CC=CC3=C2CCOC3)S1(=O)=O	REAL250004912925	0	37	0.0	-16.67	295.72	3.45	-13.22
CC1CCN(C(=O)CC2CCCC2(F)F)S1(=O)=O	REAL250004912926	0	35	0.0	-13.60	286.16	3.91	-9.69
COC1(C(=O)N2CCC(C)S2(=O)=O)CS(=O)(=O)C1	REAL250004912927	0	33	0.0	-17.16	275.50	-1.27	-18.43
CC1CCN(C(=O)CC2CCC(C3CC3)O2)S1(=O)=O	REAL250004912928	0	40	0.0	-14.98	320.83	4.26	-10.72
CC1CCN(C(=O)C2CC[C@@H]3C[C@@H]3CC2)S1(=O)=O	REAL250004912929	0	39	0.0	-11.36	288.27	4.68	-6.68
CC1=CC=C(C#N)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912930	0	33	0.0	-16.52	285.13	4.37	-12.15
CC1=CC(CC(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004912931	0	31	0.0	-18.26	268.16	2.36	-15.90
COC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CN=C1F	REAL250004912932	0	32	0.0	-16.41	280.12	1.10	-15.31
CC1=CC(Cl)=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912933	0	31	0.0	-16.65	278.25	3.86	-12.79
CC1=NOC(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912934	0	31	0.0	-16.27	268.91	2.36	-13.91
CC1CCN(C(=O)C2=CN=C(C3CC3)N=C2N)S1(=O)=O	REAL250004912935	0	36	0.0	-16.43	300.49	1.94	-14.49
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=NN2C)S1(=O)=O	REAL250004912936	0	36	0.0	-16.28	303.42	3.14	-13.14
CC1CCN(C(=O)C2=CC3=CC=CN3C=N2)S1(=O)=O	REAL250004912937	0	32	0.0	-18.39	271.79	6.07	-12.32
CC1CCN(C(=O)C2=C3C=COC3=C(F)C=C2)S1(=O)=O	REAL250004912938	0	32	0.0	-17.20	279.70	3.86	-13.34
C=CC1(CC(=O)N2CCC(C)S2(=O)=O)CCCCC1	REAL250004912939	0	42	0.0	-11.58	308.08	4.94	-6.64
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912940	0	35	0.0	-16.56	299.76	3.54	-13.02
CC1CCN(C(=O)C2=C3OC=CC3=CC(F)=C2)S1(=O)=O	REAL250004912941	0	32	0.0	-18.96	280.16	3.86	-15.10
CC1=C2C=C(C(=O)N3CCC(C)S3(=O)=O)OC2=CC=C1	REAL250004912942	0	35	0.0	-19.35	295.58	5.69	-13.66
CC(C)N1C=CC(CC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912943	0	38	0.0	-18.93	314.23	3.33	-15.60
CC1CCN(C(=O)C2=CN(C3CCC3)N=C2)S1(=O)=O	REAL250004912944	0	36	0.0	-18.17	289.47	3.01	-15.16
CC1CCN(C(=O)C2=CC3=NC=CC=C3O2)S1(=O)=O	REAL250004912945	0	31	0.0	-20.13	269.46	3.22	-16.91
CC1CCN(C(=O)C2=CC=NN2C2CCC2)S1(=O)=O	REAL250004912946	0	36	0.0	-15.84	286.89	3.31	-12.53
CC1=C(C=CC(=O)N2CCC(C)S2(=O)=O)SC=N1	REAL250004912947	0	32	0.0	-16.13	286.36	2.45	-13.68
CC1CCN(C(=O)C=CC2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004912948	0	33	0.0	-14.22	298.15	5.19	-9.03
CC1CCN(C(=O)C2=CC=CC3=C2OCC3)S1(=O)=O	REAL250004912949	0	34	0.0	-19.77	282.19	3.32	-16.45
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=C(C(C)(C)C)O1	REAL250004912950	0	41	0.0	-15.78	324.54	4.98	-10.80
CC1=CC(CCC(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004912951	0	34	0.0	-16.97	290.32	3.09	-13.88
CC(C)N1CCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912952	1	40	0.0	-12.66	297.53	2.08	-10.58
CC1CCN(C(=O)C=CC2=CN=CC(F)=C2)S1(=O)=O	REAL250004912953	0	32	0.0	-14.57	283.02	2.94	-11.63
CC[C@@H]1OCC[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912954	0	36	0.0	-12.65	288.09	2.06	-10.59
CC1=CC=CC=C1C(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912955	0	38	0.0	-13.23	303.11	5.13	-8.10
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NC=N1	REAL250004912956	0	31	0.0	-14.55	267.29	1.04	-13.51
COC1=NC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912957	0	31	0.0	-19.87	267.15	-0.18	-20.05
CC1CCN(C(=O)[C@@H]2CSCC(=O)N2)S1(=O)=O	REAL250004912958	0	31	0.0	-15.27	267.36	-0.17	-15.44
CC1CCN(C(=O)CC(C)(C)C(F)F)S1(=O)=O	REAL250004912959	0	34	0.0	-12.47	274.91	3.25	-9.22
CC1CCN(C(=O)[C@H]2CCC(=O)N2C)S1(=O)=O	REAL250004912960	0	33	0.0	-16.51	271.23	1.62	-14.89
CC1CCN(C(=O)C2=CC(C(F)F)=NC=N2)S1(=O)=O	REAL250004912961	0	30	0.0	-15.77	268.41	3.48	-12.29
CC1CCN(C(=O)C2=CC=C(C(F)(F)F)O2)S1(=O)=O	REAL250004912962	0	29	0.0	-16.31	268.86	3.86	-12.45
CC1CCN(C(=O)C2CCCCC2F)S1(=O)=O	REAL250004912963	0	35	0.0	-13.87	276.63	3.78	-10.09
CC1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004912964	0	34	0.0	-19.04	286.96	2.88	-16.16
CC1CCN(C(=O)CCNC(=O)C=CCl)S1(=O)=O	REAL250004912965	0	33	0.0	-16.71	301.56	0.66	-16.05
CC1CCN(C(=O)C2=C3C=COC3=CC=N2)S1(=O)=O	REAL250004912966	0	31	0.0	-19.06	265.14	3.13	-15.93
CCCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(=O)N1	REAL250004912967	0	38	0.0	-19.99	320.76	2.33	-17.66
CCOC1=CC=CC(CC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912968	0	38	0.0	-17.55	319.48	2.08	-15.47
CC1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004912969	0	34	0.0	-17.34	278.64	3.99	-13.35
CC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(=O)N1	REAL250004912971	0	38	0.0	-24.39	316.44	2.25	-22.14
CC1CCN(C(=O)C2=CN=C(F)C(Cl)=C2)S1(=O)=O	REAL250004912972	0	28	0.0	-14.28	257.67	1.79	-12.49
CC1CCN(C(=O)C2=CN3CCCCC3=N2)S1(=O)=O	REAL250004912973	0	36	0.0	-21.23	290.51	4.51	-16.72
CC1=NC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CNC2=N1	REAL250004912974	0	34	0.0	-32.95	293.59	2.19	-30.76
CC1=NC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CN=C2N1	REAL250004912974	1	34	0.0	-23.37	289.01	2.19	-21.18
CC1CCN(C(=O)C2=CC(C3CC3)=NN2C)S1(=O)=O	REAL250004912975	0	36	0.0	-16.68	291.07	3.24	-13.44
CCC1=C(C)C=C(C(=O)N2CCC(C)S2(=O)=O)C(=O)N1	REAL250004912976	0	38	0.0	-25.71	315.56	2.10	-23.61
CC1CCN(C(=O)C2=CC=C(CC3CC3)S2)S1(=O)=O	REAL250004912977	0	36	0.0	-14.41	306.01	5.88	-8.53
CC1CCN(C(=O)CC2CCCOCC2)S1(=O)=O	REAL250004912978	0	39	0.0	-12.72	297.03	2.70	-10.02
C=CCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912979	0	33	0.0	-18.68	278.56	2.46	-16.22
CC1CCN(C(=O)C2=CC=CC(C3(C)CC3)=C2)S1(=O)=O	REAL250004912980	0	39	0.0	-15.53	306.22	5.72	-9.81
CC1CCN(C(=O)CC2=CN(C)N=N2)S1(=O)=O	REAL250004912981	0	31	0.0	-22.50	268.01	0.72	-21.78
CC1=NOC(CCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912982	0	34	0.0	-15.42	290.34	3.14	-12.28
CC1CCN(C(=O)CC2C(C)(C)C2(C)C)S1(=O)=O	REAL250004912983	0	41	0.0	-12.40	314.75	4.82	-7.58
CC1CCN(C(=O)C2CC3(C2)CC(C)(C)C3)S1(=O)=O	REAL250004912984	0	42	0.0	-11.60	322.45	5.37	-6.23
CC1CCN(C(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)S1(=O)=O	REAL250004912985	0	44	0.0	-12.02	327.18	5.15	-6.87
CC(C)CC(C(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004912986	0	43	0.0	-11.52	317.14	4.85	-6.67
CC1CCN(C(=O)C2C3CCC(C3)C2(C)C)S1(=O)=O	REAL250004912987	0	42	0.0	-11.63	299.37	4.77	-6.86
CC1CCN(C(=O)CC2=CC=CC(C(N)=O)=C2)S1(=O)=O	REAL250004912988	0	36	0.0	-21.18	306.53	0.94	-20.24
C[C@@H](C(=O)N1CCC(C)S1(=O)=O)N1C=NN=N1	REAL250004912989	0	30	0.0	-33.83	260.03	0.73	-33.10
C=C(F)C1(CC(=O)N2CCC(C)S2(=O)=O)CCC1	REAL250004912990	0	36	0.0	-12.39	288.13	4.03	-8.36
CC1CCN(C(=O)C2=CC=C(C#N)C=C2F)S1(=O)=O	REAL250004912991	0	30	0.0	-15.38	272.79	3.87	-11.51
CC1CCN(C(=O)C2=CC=NC(C(N)=O)=C2)S1(=O)=O	REAL250004912992	0	32	0.0	-17.60	271.41	-1.63	-19.23
CC1CCN(C(=O)C2=CC(C(N)=O)=CC=N2)S1(=O)=O	REAL250004912993	0	32	0.0	-23.20	274.81	-0.44	-23.64
CC1CCN(C(=O)COC2(C)CCCC2)S1(=O)=O	REAL250004912994	0	39	0.0	-14.89	305.57	4.01	-10.88
CC1CCN(C(=O)C2=CC3=CC=CC=C3C=N2)S1(=O)=O	REAL250004912995	0	34	0.0	-18.29	285.99	5.09	-13.20
CC1CCN(C(=O)CCC2CC(F)(F)C2)S1(=O)=O	REAL250004912996	0	35	0.0	-13.31	294.67	4.21	-9.10
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N=C1F	REAL250004912997	0	31	0.0	-19.35	266.64	3.37	-15.98
CC1CCN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)S1(=O)=O	REAL250004912998	0	34	0.0	-14.46	273.76	1.98	-12.48
CC1CCN(C(=O)CCC2CC2(C)C)S1(=O)=O	REAL250004912999	0	38	0.0	-12.10	305.04	4.67	-7.43
CC1CCN(C(=O)COC2=CC=C(F)C=N2)S1(=O)=O	REAL250004913000	0	32	0.0	-16.31	284.81	1.60	-14.71
CC1CCN(C(=O)CC2COCC(C)(C)O2)S1(=O)=O	REAL250004913001	0	40	0.0	-14.98	314.41	2.45	-12.53
CC1CCN(C(=O)C2CCOC(C)(C)C2)S1(=O)=O	REAL250004913002	0	39	0.0	-26.21	300.00	2.25	-23.96
CC1CCN(C(=O)CCCCC(F)(F)F)S1(=O)=O	REAL250004913003	0	34	0.0	-13.27	294.31	3.90	-9.37
CC1CCN(C(=O)[C@H]2C[C@@H](OC(F)F)C2)S1(=O)=O	REAL250004913004	0	33	0.0	-14.05	281.46	1.85	-12.20
CC1CCN(C(=O)C2=CC=CC(C(C)(C)C)=N2)S1(=O)=O	REAL250004913005	0	40	0.0	-16.21	307.56	5.52	-10.69
COC1CCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004913006	0	36	0.0	-13.77	286.00	2.18	-11.59
CC1CCN(C(=O)C2CC3CCCC32)S1(=O)=O	REAL250004913007	0	36	0.0	-11.49	273.01	4.27	-7.22
COC(=O)[C@H]1C[C@@H](C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913008	0	35	0.0	-15.73	289.81	3.18	-12.55
CCC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004913009	0	31	0.0	-17.15	273.63	2.90	-14.25
CC1CCN(C(=O)C2CCC3CC3CC2)S1(=O)=O	REAL250004913010	0	39	0.0	-24.22	289.53	4.39	-19.83
CC1CCN(C(=O)CC2CCC=CCC2)S1(=O)=O	REAL250004913011	0	39	0.0	-11.76	298.14	4.86	-6.90
CC1CCN(C(=O)C2=CCCOCC2)S1(=O)=O	REAL250004913012	0	34	0.0	-13.92	274.57	1.82	-12.10
CC1CCN(C(=O)C2=CCCC(C)(C)C2)S1(=O)=O	REAL250004913013	0	39	0.0	-12.35	300.38	4.58	-7.77
CC1CCN(C(=O)C=CC2=CC=CN=C2)S1(=O)=O	REAL250004913014	0	32	0.0	-17.12	276.60	2.89	-14.23
CSC1=CC=CC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004913015	0	36	0.0	-16.26	309.16	5.08	-11.18
CC1CCN(C(=O)C2=CC=C(C3CC3)O2)S1(=O)=O	REAL250004913016	0	33	0.0	-17.49	280.83	5.03	-12.46
COC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004913017	0	39	0.0	-15.03	317.95	3.95	-11.08
CC1CCN(C(=O)C2=NN(C)C(C(F)F)=C2)S1(=O)=O	REAL250004913018	0	32	0.0	-18.94	281.15	2.48	-16.46
CC1CCN(C(=O)C2=CN=C3SCCN23)S1(=O)=O	REAL250004913019	0	31	0.0	-22.17	266.73	2.41	-19.76
CC1CCN(C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)S1(=O)=O	REAL250004913020	0	37	0.0	-13.50	287.46	4.74	-8.76
CC1CCN(C(=O)C2CC3CC3CC2C)S1(=O)=O	REAL250004913021	0	39	0.0	-12.09	296.50	4.74	-7.35
CC1CCN(C(=O)C2=CN(C)C=CC2=O)S1(=O)=O	REAL250004913022	0	32	0.0	-32.46	277.33	2.53	-29.93
CC1CCN(C(=O)C2=CC=C3SC=NC3=C2)S1(=O)=O	REAL250004913023	0	31	0.0	-20.40	270.94	2.61	-17.79
CC1CCN(C(=O)CC2=NOC(C3CC3)=C2)S1(=O)=O	REAL250004913024	0	35	0.0	-17.80	299.79	3.94	-13.86
CC1CCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004913025	0	33	0.0	-15.34	281.43	4.67	-10.67
CC1CCN(C(=O)C=CC2=CC=CC=C2Cl)S1(=O)=O	REAL250004913026	0	33	0.0	-15.37	295.98	5.08	-10.29
CC1CCN(C(=O)C=CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004913027	0	33	0.0	-14.33	288.14	4.71	-9.62
COC1=CC(C#N)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913028	0	34	0.0	-16.41	295.55	3.17	-13.24
CC1CCN(C(=O)COC2CCCCCC2)S1(=O)=O	REAL250004913029	0	42	0.0	-14.31	320.41	4.66	-9.65
CC1CCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)S1(=O)=O	REAL250004913030	0	39	0.0	-11.31	289.23	4.83	-6.48
CC1CCN(C(=O)C2=CC=C(C3(C)CC3)C=C2)S1(=O)=O	REAL250004913031	0	39	0.0	-15.50	306.52	5.71	-9.79
CC1CCN(C(=O)C2=CC=C(OC3CC3)C=C2)S1(=O)=O	REAL250004913032	0	37	0.0	-16.39	299.63	4.24	-12.15
CC1CCN(C(=O)C2=NC=CC3=NC=NC=C32)S1(=O)=O	REAL250004913033	0	32	0.0	-15.70	270.93	2.89	-12.81
CC1=NOC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004913034	0	31	0.0	-15.85	268.50	2.16	-13.69
CC1CCN(C(=O)CC2=C(Cl)C=NN2C)S1(=O)=O	REAL250004913035	0	32	0.0	-15.49	289.31	2.20	-13.29
CC1CCN(C(=O)C2=CN3CCOCC3=C2)S1(=O)=O	REAL250004913036	0	35	0.0	-18.90	281.33	2.25	-16.65
CC1CCN(C(=O)CC2CCC3CC3C2)S1(=O)=O	REAL250004913037	0	39	0.0	-11.90	299.52	5.05	-6.85
CC1=NSC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913038	0	28	0.0	-15.28	247.95	1.91	-13.37
CC1CCN(C(=O)C2=C3C=CC=CN3C=N2)S1(=O)=O	REAL250004913039	0	32	0.0	-24.53	271.49	5.67	-18.86
CC1=CC=CN2N=C(C(=O)N3CCC(C)S3(=O)=O)C=C12	REAL250004913040	0	35	0.0	-22.93	295.55	4.32	-18.61
CC1CCN(C(=O)C2=CN=C3C=NN(C)C3=C2)S1(=O)=O	REAL250004913041	0	34	0.0	-16.97	283.50	1.30	-15.67
CCOCCOCCC(=O)N1CCC(C)S1(=O)=O	REAL250004913042	0	39	0.0	-15.42	322.74	1.46	-13.96
CC1CCN(C(=O)COC2(C)CCOCC2)S1(=O)=O	REAL250004913043	0	40	0.0	-15.21	311.74	2.25	-12.96
CC1CCN(C(=O)[C@@H]2C[C@H]2C2CCCO2)S1(=O)=O	REAL250004913044	0	37	0.0	-15.92	300.11	2.84	-13.08
CC1=CSC(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913045	0	32	0.0	-13.80	283.85	3.95	-9.85
CC1CCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004913046	0	33	0.0	-13.37	281.10	4.09	-9.28
CC1CCN(C(=O)C=CC2=NC=CS2)S1(=O)=O	REAL250004913047	0	29	0.0	-17.59	269.35	1.98	-15.61
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004913048	0	36	0.0	-15.96	289.22	3.28	-12.68
COC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CS1	REAL250004913049	0	30	0.0	-17.85	267.37	1.84	-16.01
CC1CCN(C(=O)C2C(F)(F)C23CCC3)S1(=O)=O	REAL250004913050	0	33	0.0	-14.85	280.01	4.04	-10.81
COCC1(CC(=O)N2CCC(C)S2(=O)=O)CCCC1	REAL250004913051	0	42	0.0	-12.81	321.52	3.44	-9.37
CC1CCN(C(=O)C2=NN3C=CNC(=O)C3=C2)S1(=O)=O	REAL250004913052	0	32	0.0	-25.65	279.26	0.64	-25.01
CC1CCN(C(=O)CCC(=O)N(C)C)S1(=O)=O	REAL250004913053	0	35	0.0	-18.50	289.12	1.46	-17.04
CC1CCN(C(=O)CCC[N+](=O)[O-])S1(=O)=O	REAL250004913054	0	30	0.0	-15.88	262.27	2.36	-13.52
C[C@H](CC1CCCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913055	0	44	0.0	-11.82	329.74	5.58	-6.24
CC1=CC(COCC(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004913056	0	35	0.0	-16.96	302.52	2.77	-14.19
CCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004913057	0	38	0.0	-15.85	305.08	3.26	-12.59
CCCN1N=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004913058	0	38	0.0	-18.86	302.68	3.15	-15.71
CC1CCN(C(=O)COCC(F)(F)F)S1(=O)=O	REAL250004913059	0	29	0.0	-16.17	265.75	2.02	-14.15
CC1CCN(C(=O)C2CC3(C2)CC2(CCC2)C3)S1(=O)=O	REAL250004913060	0	43	0.0	-11.59	332.79	6.24	-5.35
CC1CCN(C(=O)C2=C3SC=CC3=NC=C2)S1(=O)=O	REAL250004913061	0	31	0.0	-17.65	277.73	2.95	-14.70
CC1CCN(C(=O)C2=COC3=C2COC3)S1(=O)=O	REAL250004913062	0	31	0.0	-16.38	258.92	0.86	-15.52
CC1CCN(C(=O)C2=CC=C(C3CCC3)N=C2)S1(=O)=O	REAL250004913063	0	38	0.0	-15.02	300.15	4.04	-10.98
CC1CCN(C(=O)CN2C=C(C#N)C=N2)S1(=O)=O	REAL250004913064	0	30	0.0	-18.50	273.45	2.01	-16.49
CC1=CN2C=C(C(=O)N3CCC(C)S3(=O)=O)SC2=N1	REAL250004913065	0	32	0.0	-18.98	280.84	4.17	-14.81
CC1CCN(C(=O)CCC2=CON=C2)S1(=O)=O	REAL250004913066	0	31	0.0	-15.18	268.37	2.37	-12.81
CC1=CC(C2CC2)=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913067	0	38	0.0	-17.37	307.74	4.24	-13.13
CC1CCN(C(=O)C2C3CCOCC32)S1(=O)=O	REAL250004913068	0	34	0.0	-13.53	263.20	3.41	-10.12
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)S1(=O)=O	REAL250004913069	0	35	0.0	-15.25	294.22	3.74	-11.51
CC1=CC=C(C(C)CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004913070	0	41	0.0	-12.94	328.00	6.09	-6.85
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)C=C(C)O1	REAL250004913071	0	35	0.0	-15.94	283.79	3.81	-12.13
CCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)O1	REAL250004913072	0	35	0.0	-15.88	283.79	3.81	-12.07
CC1CCN(C(=O)C2=C3C(=CC=C2)N=NN3C)S1(=O)=O	REAL250004913073	0	34	0.0	-17.92	284.03	1.70	-16.22
CC1CCN(C(=O)C2(F)CCOC2C)S1(=O)=O	REAL250004913074	0	33	0.0	-13.66	260.83	1.35	-12.31
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=NN(C)C=C2)S1(=O)=O	REAL250004913075	0	36	0.0	-19.95	304.04	3.26	-16.69
CC1CCN(C(=O)C2=COC3=C2C(=O)NCC3)S1(=O)=O	REAL250004913076	0	34	0.0	-26.97	279.20	1.46	-25.51
COC(C(=O)N1CCC(C)S1(=O)=O)C1CCCOC1	REAL250004913077	0	40	0.0	-14.04	310.61	1.65	-12.39
CC1CCN(C(=O)C2=CC=C3C(=C2)C=CN3C)S1(=O)=O	REAL250004913078	0	36	0.0	-20.77	293.43	4.98	-15.79
CC1CCN(C(=O)C2=C(F)C=C3OC=CC3=C2)S1(=O)=O	REAL250004913079	0	32	0.0	-18.12	279.32	3.82	-14.30
CCC(C)(C)CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004913080	0	43	0.0	-11.93	324.13	4.93	-7.00
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004913081	0	39	0.0	-14.30	320.59	6.17	-8.13
CCCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)O1	REAL250004913082	0	38	0.0	-15.63	305.29	4.59	-11.04
CC1CCN(C(=O)C2=C3C(=CC=N2)C=CN3C)S1(=O)=O	REAL250004913083	0	35	0.0	-22.95	296.56	3.02	-19.93
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)OC=N1	REAL250004913084	0	31	0.0	-16.87	261.99	0.68	-16.19
CC1CCN(C(=O)C2=CN=CC(C(C)(C)C)=C2)S1(=O)=O	REAL250004913085	0	40	0.0	-14.61	306.83	3.98	-10.63
CC1CCN(C(=O)C2=CC3=NC=CC=C3N=C2)S1(=O)=O	REAL250004913086	0	33	0.0	-21.26	276.42	1.73	-19.53
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N=CS1	REAL250004913087	0	28	0.0	-17.15	246.89	2.29	-14.86
CC1CCN(C(=O)C2=CSC3=NC=CN23)S1(=O)=O	REAL250004913088	0	29	0.0	-17.87	268.15	2.94	-14.93
CSC(C(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004913089	0	35	0.0	-13.42	283.69	3.53	-9.89
CC1CCN(C(=O)C2=CN=C(C(N)=O)C=N2)S1(=O)=O	REAL250004913090	0	31	0.0	-16.64	271.40	-2.24	-18.88
CC1CCN(C(=O)C2=CC(C3CCC3)=NN2C)S1(=O)=O	REAL250004913091	0	39	0.0	-16.21	306.74	3.70	-12.51
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(C)=N1	REAL250004913092	0	34	0.0	-16.00	277.73	2.74	-13.26
CC1CCN(C(=O)[C@]2(F)C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004913093	0	36	0.0	-16.06	301.26	5.55	-10.51
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004913094	0	35	0.0	-11.67	291.39	4.71	-6.96
CC1CCN(C(=O)C2CCCC3=NC=NN32)S1(=O)=O	REAL250004913095	0	35	0.0	-20.02	285.04	3.60	-16.42
CCOC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)N=C1	REAL250004913096	0	38	0.0	-16.94	316.86	2.74	-14.20
CCC1=CNC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913097	0	33	0.0	-17.25	266.95	2.61	-14.64
CC1CCN(C(=O)C=CC2=CC=C(F)N=C2)S1(=O)=O	REAL250004913098	0	32	0.0	-17.25	283.01	2.83	-14.42
CC1CCN(C(=O)C2=CC3=NC=NN3C=C2)S1(=O)=O	REAL250004913099	0	31	0.0	-18.98	273.32	3.76	-15.22
CC1CCN(C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)S1(=O)=O	REAL250004913100	0	37	0.0	-12.89	278.35	2.21	-10.68
CC1CCN(C(=O)C2=C3C=NN(C)C3=NC=N2)S1(=O)=O	REAL250004913101	0	33	0.0	-15.70	281.95	3.42	-12.28
CC1=CC=C(Cl)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913102	0	32	0.0	-15.87	282.07	4.56	-11.31
CCC(CCOC)C(=O)N1CCC(C)S1(=O)=O	REAL250004913103	0	38	0.0	-12.93	293.60	2.17	-10.76
CC1CCN(C(=O)CC2=CC=NN2C)S1(=O)=O	REAL250004913104	0	32	0.0	-16.41	272.25	1.68	-14.73
CC1CCN(C(=O)C2=CC=NN2CCF)S1(=O)=O	REAL250004913105	0	32	0.0	-14.61	267.28	2.13	-12.48
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)N=CS1	REAL250004913106	0	31	0.0	-16.93	268.38	3.06	-13.87
CC1CCN(C(=O)C2=CN=C3SC=CN23)S1(=O)=O	REAL250004913107	0	29	0.0	-21.93	256.85	2.81	-19.12
CC1=NC=C(CCC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004913108	0	34	0.0	-14.51	300.10	2.91	-11.60
CCCN1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913109	0	35	0.0	-19.96	291.83	3.38	-16.58
CCC(C)N1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913110	0	38	0.0	-15.73	299.06	3.31	-12.42
C[C@H](CC(F)(F)F)C(=O)N1CCC(C)S1(=O)=O	REAL250004913111	0	31	0.0	-21.87	264.32	2.46	-19.41
CCN1C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913112	0	33	0.0	-17.83	266.49	3.70	-14.13
CC1CCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)S1(=O)=O	REAL250004913113	0	33	0.0	-24.74	276.33	3.65	-21.09
CC1CCN(C(=O)C2=CC3=C(CCCC3)O2)S1(=O)=O	REAL250004913114	0	36	0.0	-17.59	291.20	5.30	-12.29
CC1CCN(C(=O)CN2CCNC(=O)C2)S1(=O)=O	REAL250004913115	0	35	0.0	-18.88	284.16	-2.47	-21.35
CC1CC(=O)NC1C(=O)N1CCC(C)S1(=O)=O	REAL250004913116	0	33	0.0	-15.90	268.24	-0.34	-16.24
CCC1CC(C(=O)N2CCC(C)S2(=O)=O)CCC1=O	REAL250004913117	0	40	0.0	-29.92	313.43	3.74	-26.18
CC1CCN(C(=O)C2=C3C=COC3=CC=C2F)S1(=O)=O	REAL250004913118	0	32	0.0	-20.18	285.48	3.67	-16.51
CC1CCN(C(=O)C2CC3(C2)CCOC3)S1(=O)=O	REAL250004913119	0	37	0.0	-13.06	291.18	2.34	-10.72
CC1CCN(C(=O)C2=CC=C3CCCC3=N2)S1(=O)=O	REAL250004913120	0	35	0.0	-18.31	285.09	4.62	-13.69
CC1CCN(C(=O)C2=COC3=C2CCCC3)S1(=O)=O	REAL250004913121	0	36	0.0	-16.85	284.90	4.08	-12.77
CCC1(CC)CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913122	0	41	0.0	-11.58	309.53	4.81	-6.77
CC1CCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)S1(=O)=O	REAL250004913123	0	39	0.0	-12.17	298.69	4.69	-7.48
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)S1(=O)=O	REAL250004913124	0	35	0.0	-18.01	294.53	3.67	-14.34
COC1=CC=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913125	0	32	0.0	-19.28	269.74	1.00	-18.28
CC1CCN(C(=O)C2=NN3CCNC(=O)C3=C2)S1(=O)=O	REAL250004913126	0	34	0.0	-23.38	287.82	-0.63	-24.01
CC(=O)OCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004913127	0	34	0.0	-16.28	290.20	2.93	-13.35
CC(=O)NC(CC(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913128	0	41	0.0	-17.80	316.42	3.09	-14.71
CC1=C(C)OC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913129	0	37	0.0	-17.01	311.44	1.09	-15.92
CC1CCN(C(=O)C2=CC=CC3=C2CNC3=O)S1(=O)=O	REAL250004913130	0	34	0.0	-17.64	287.84	0.88	-16.76
CC1CCN(C(=O)C2=CN(C3COC3)N=N2)S1(=O)=O	REAL250004913131	0	33	0.0	-20.83	280.04	-0.57	-21.40
CC1CCN(C(=O)C2=NN(CCF)C=C2)S1(=O)=O	REAL250004913132	0	32	0.0	-19.04	276.92	2.76	-16.28
CC1CCN(C(=O)CCC2=CC=C(F)N=C2)S1(=O)=O	REAL250004913133	0	34	0.0	-15.54	294.64	3.14	-12.40
CC1=NC=C(CC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004913134	0	31	0.0	-15.17	278.69	2.14	-13.03
CCCC(CC)CC(=O)N1CCC(C)S1(=O)=O	REAL250004913135	0	40	0.0	-11.72	303.78	4.49	-7.23
CC1CCN(C(=O)C2=COC3=C2CSC3)S1(=O)=O	REAL250004913136	0	31	0.0	-15.27	269.15	3.00	-12.27
CC1=CC=C2OC=C(C(=O)N3CCC(C)S3(=O)=O)C2=C1	REAL250004913137	0	35	0.0	-17.97	289.61	4.42	-13.55
CC1=CC=C2C(C(=O)N3CCC(C)S3(=O)=O)=COC2=C1	REAL250004913138	0	35	0.0	-17.50	289.58	4.43	-13.07
CC1CCN(C(=O)C2C(F)(F)C23CC3)S1(=O)=O	REAL250004913139	0	30	0.0	-15.55	267.52	3.56	-11.99
CC1CCN(C(=O)C(F)C2=CC=C(F)C=C2)S1(=O)=O	REAL250004913140	0	32	0.0	-13.83	281.22	4.21	-9.62
C=CCOC(=O)NCC(=O)N1CCC(C)S1(=O)=O	REAL250004913141	0	34	0.0	-15.53	296.00	-0.24	-15.77
COCC1=C(C(=O)N2CCC(C)S2(=O)=O)OC=C1	REAL250004913142	0	33	0.0	-16.89	279.61	2.46	-14.43
CC1CCN(C(=O)C2=CN(CCCF)N=N2)S1(=O)=O	REAL250004913143	0	34	0.0	-24.36	293.59	2.10	-22.26
CC1CCN(C(=O)C2=CC3=C(S2)N(C)N=C3)S1(=O)=O	REAL250004913144	0	32	0.0	-16.66	280.61	2.87	-13.79
CC1CCN(C(=O)C2CC3C=CCC(C3)C2)S1(=O)=O	REAL250004913145	0	40	0.0	-9.58	268.46	5.35	-4.23
COC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913146	0	32	0.0	-17.41	263.86	0.76	-16.65
CC1CCN(C(=O)C[C@H]2COC(=O)N2)S1(=O)=O	REAL250004913147	0	31	0.0	-18.90	263.11	-1.42	-20.32
CC1=CNC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913148	0	35	0.0	-18.01	294.72	2.24	-15.77
COC(C(=O)N1CCC(C)S1(=O)=O)C1CC(F)(F)C1	REAL250004913149	0	36	0.0	-13.77	295.15	3.59	-10.18
CC1CCN(C(=O)COC2CCCOC2)S1(=O)=O	REAL250004913150	0	37	0.0	-15.07	299.22	1.83	-13.24
CC1CCN(C(=O)C2CC(C)(C(C)(C)C)C2)S1(=O)=O	REAL250004913151	0	44	0.0	-11.63	322.58	4.98	-6.65
CC1=CC(CCC(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004913152	0	38	0.0	-18.33	315.70	3.11	-15.22
CC1CCN(C(=O)C2=NN(C)C(F)=C2)S1(=O)=O	REAL250004913153	0	29	0.0	-16.17	255.49	1.71	-14.46
CC1CCN(C(=O)C2C(C)(C)C2(F)F)S1(=O)=O	REAL250004913154	0	32	0.0	-14.21	269.04	3.21	-11.00
CC1CCN(C(=O)C2=CC=C3C(=O)NCC3=C2)S1(=O)=O	REAL250004913155	0	34	0.0	-18.16	282.36	0.70	-17.46
CC1CCN(C(=O)C2=NC=C(Cl)C=N2)S1(=O)=O	REAL250004913156	0	27	0.0	-16.23	252.25	2.50	-13.73
CC1CCN(C(=O)CC2=CC=C(C#N)C=C2F)S1(=O)=O	REAL250004913157	0	33	0.0	-16.03	297.92	4.59	-11.44
CCC(CC(=O)N1CCC(C)S1(=O)=O)C1CC1	REAL250004913158	0	38	0.0	-11.47	297.40	4.59	-6.88
CC1CCN(C(=O)C2=CC=C3CCOCC3=C2)S1(=O)=O	REAL250004913159	0	37	0.0	-16.63	293.80	3.28	-13.35
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1F	REAL250004913160	0	34	0.0	-18.42	287.05	3.79	-14.63
CC1CCN(C(=O)C2CC3(CC(=O)N3)C2)S1(=O)=O	REAL250004913161	0	34	0.0	-16.20	281.10	-0.58	-16.78
CC1CCN(C(=O)C2CCC3=NN=NN3C2)S1(=O)=O	REAL250004913162	0	34	0.0	-16.44	278.61	1.21	-15.23
COCN1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913163	0	33	0.0	-17.66	273.80	-0.30	-17.96
CC1CCN(C(=O)CN2N=NN=C2C2CC2)S1(=O)=O	REAL250004913164	0	34	0.0	-19.57	293.46	2.04	-17.53
CCN1C=C(Cl)C(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913165	0	32	0.0	-19.92	285.09	3.18	-16.74
CC1CCN(C(=O)C=CC2=CC=NC=N2)S1(=O)=O	REAL250004913166	0	31	0.0	-18.65	274.12	2.93	-15.72
CCC(C(=O)N1CCC(C)S1(=O)=O)C1CCOCC1	REAL250004913167	0	42	0.0	-12.89	312.68	2.97	-9.92
CC1CCN(C(=O)[C@H]2C[C@](O)(C#N)C2)S1(=O)=O	REAL250004913168	0	31	0.0	-14.58	266.80	-0.62	-15.20
CC1CCN(C(=O)CCC2CCC(=O)NC2)S1(=O)=O	REAL250004913169	0	39	0.0	-17.12	311.44	1.16	-15.96
CC1CCN(C(=O)C(F)CC2CCCC2)S1(=O)=O	REAL250004913170	0	38	0.0	-13.35	300.50	4.50	-8.85
CC1CCN(C(=O)C2CC3(C2)CCCO3)S1(=O)=O	REAL250004913171	0	37	0.0	-13.64	291.17	2.57	-11.07
CC1CCN(C(=O)C2=CC=C3CNC(=O)C3=C2)S1(=O)=O	REAL250004913172	0	34	0.0	-22.50	281.25	0.75	-21.75
COC1C[C@@H]2CC(C(=O)N3CCC(C)S3(=O)=O)C[C@H]12	REAL250004913173	0	40	0.0	-12.04	306.51	3.35	-8.69
CC1=CC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CC=C2O1	REAL250004913174	0	35	0.0	-18.82	295.19	4.62	-14.20
CC1CCN(C(=O)[C@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004913175	0	36	0.0	-14.96	293.63	5.17	-9.79
CC1CCN(C(=O)CC23CCC(CC2)C3(C)C)S1(=O)=O	REAL250004913176	0	45	0.0	-11.70	326.52	5.51	-6.19
CC1CCN(C(=O)C2CCC3(CCC3)CC2)S1(=O)=O	REAL250004913177	0	42	0.0	-11.97	314.90	5.37	-6.60
CC1CCN(C(=O)C2=C3C=CSC3=CC=C2)S1(=O)=O	REAL250004913178	0	32	0.0	-16.29	281.23	4.72	-11.57
CC1CCN(C(=O)C2=CC=C3C=CSC3=C2)S1(=O)=O	REAL250004913179	0	32	0.0	-18.22	276.00	4.65	-13.57
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(C)=N1	REAL250004913180	0	35	0.0	-15.47	288.06	0.63	-14.84
COCCC(C)(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004913181	0	41	0.0	-12.39	312.82	2.62	-9.77
CCSC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913182	0	32	0.0	-13.95	268.97	3.20	-10.75
CC1CCN(C(=O)CC2COCCO2)S1(=O)=O	REAL250004913183	0	34	0.0	-15.10	277.00	1.11	-13.99
CC1CCN(C(=O)CC(C)(C)C(C)(F)F)S1(=O)=O	REAL250004913184	0	37	0.0	-13.82	288.68	3.64	-10.18
CCC1(C)CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913185	0	38	0.0	-11.80	292.96	4.24	-7.56
CC1CCN(C(=O)CCC=CBr)S1(=O)=O	REAL250004913186	0	29	0.0	-12.02	267.52	3.23	-8.79
CC(CC(=O)N1CCC(C)S1(=O)=O)C(F)F	REAL250004913187	0	31	0.0	-13.18	261.31	2.77	-10.41
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)C=N1	REAL250004913188	0	34	0.0	-15.45	280.04	2.86	-12.59
CC1=CC(F)=CC(C(C)C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913189	0	38	0.0	-12.93	314.25	5.43	-7.50
CC1CCN(C(=O)C2CCCC3=CC=NN32)S1(=O)=O	REAL250004913190	0	36	0.0	-20.23	291.59	2.87	-17.36
CC1CCN(C(=O)C2=CN=C3CCCC3=C2)S1(=O)=O	REAL250004913191	0	35	0.0	-16.87	279.82	3.39	-13.48
CC1=NC(C2CC2)=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913192	0	37	0.0	-16.06	305.73	3.62	-12.44
CC1CCN(C(=O)CC2OCCC2(C)C)S1(=O)=O	REAL250004913193	0	39	0.0	-14.68	301.87	3.11	-11.57
CC1=NN=C(CCC(=O)N2CCC(C)S2(=O)=O)N1C	REAL250004913194	0	37	0.0	-21.62	308.81	3.81	-17.81
CCC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004913195	0	36	0.0	-15.75	297.74	2.52	-13.23
CC1CCN(C(=O)[C@@H]2CO[C@@H]3CCCC[C@@H]32)S1(=O)=O	REAL250004913196	0	40	0.0	-12.34	299.30	2.92	-9.42
CC1CCN(C(=O)[C@@H]2CC[C@H]3[C@@H](C2)C3(F)F)S1(=O)=O	REAL250004913197	0	36	0.0	-13.62	289.64	4.35	-9.27
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NC(C)=N1	REAL250004913198	0	33	0.0	-16.20	278.52	3.11	-13.09
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NS1	REAL250004913199	0	28	0.0	-14.99	249.87	1.80	-13.19
CC1CCN(C(=O)C2=NNC3=C2COC3(C)C)S1(=O)=O	REAL250004913200	0	37	0.0	-17.92	303.79	0.99	-16.93
CC1CCN(C(=O)C2=C3COC(C)(C)C3=NN2)S1(=O)=O	REAL250004913200	1	37	0.0	-16.74	299.79	0.95	-15.79
CC1CCN(C(=O)C=CC2=CN=CC=N2)S1(=O)=O	REAL250004913201	0	31	0.0	-18.52	273.97	1.27	-17.25
CC1CCN(C(=O)C2=CN(C3CCCC3)N=C2)S1(=O)=O	REAL250004913202	0	39	0.0	-17.49	307.08	3.68	-13.81
CCCC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004913203	0	34	0.0	-16.88	295.13	3.68	-13.20
CC1=NN(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1Cl	REAL250004913204	0	32	0.0	-16.51	290.11	2.18	-14.33
CC1CCN(C(=O)C2=CN=C(F)C(F)=C2)S1(=O)=O	REAL250004913205	0	28	0.0	-14.18	247.77	1.34	-12.84
COC(=O)C(OC)C(=O)N1CCC(C)S1(=O)=O	REAL250004913206	0	32	0.0	-17.19	273.26	2.36	-14.83
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913207	0	35	0.0	-16.38	286.01	3.99	-12.39
CC1CCN(C(=O)[C@@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004913208	0	36	0.0	-15.15	292.99	5.15	-10.00
COC1=CC=NC(C(=O)N2CCC(C)S2(=O)=O)=C1F	REAL250004913209	0	32	0.0	-19.98	273.76	2.22	-17.76
CC1CCN(C(=O)C2=NN(CC#N)C=C2)S1(=O)=O	REAL250004913210	0	30	0.0	-27.62	269.76	2.34	-25.28
CC1CCN(C(=O)C2=CC=C3CCOC3=C2)S1(=O)=O	REAL250004913211	0	34	0.0	-17.28	275.59	3.07	-14.21
CC1CCN(C(=O)CC2C[C@@H]3COC[C@H]23)S1(=O)=O	REAL250004913212	0	37	0.0	-13.14	288.88	2.38	-10.76
CC1CCN(C(=O)CN2N=NC(C3CC3)=N2)S1(=O)=O	REAL250004913213	0	34	0.0	-17.86	295.72	1.69	-16.17
CC1=CC(=O)N(CCC(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004913214	0	37	0.0	-21.63	313.84	3.57	-18.06
CCN1C=NC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913215	0	31	0.0	-23.15	265.13	3.64	-19.51
CC1CCN(C(=O)C2=CC=NN2CC#N)S1(=O)=O	REAL250004913216	0	30	0.0	-17.97	260.05	1.74	-16.23
CC(C)CC(F)C(=O)N1CCC(C)S1(=O)=O	REAL250004913217	0	34	0.0	-13.26	275.43	3.21	-10.05
C=C(Cl)CCC(=O)N1CCC(C)S1(=O)=O	REAL250004913218	0	29	0.0	-12.62	263.07	3.05	-9.57
CC(CC1CCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913219	0	38	0.0	-12.11	294.00	4.46	-7.65
CC1CCN(C(=O)CCCC2CCC2)S1(=O)=O	REAL250004913220	0	38	0.0	-12.01	302.97	4.82	-7.19
CC(CN1C=CN=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913222	0	35	0.0	-15.60	288.20	4.26	-11.34
CC1CCN(C(=O)C=CCOC2=CC=CC=C2)S1(=O)=O	REAL250004913223	0	37	0.0	-15.64	314.66	4.36	-11.28
CC1CCN(C(=O)C2=CN=C3OC=CC3=C2)S1(=O)=O	REAL250004913224	0	31	0.0	-18.84	261.65	0.57	-18.27
C=CCC(C)(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004913225	0	38	0.0	-11.35	294.08	4.17	-7.18
CC1CCN(C(=O)[C@H]2C[C@@H](OC(C)(C)C)C2)S1(=O)=O	REAL250004913226	0	42	0.0	-13.22	326.64	3.63	-9.59
CCC(CC(=O)N1CCC(C)S1(=O)=O)C1CCC1	REAL250004913227	0	41	0.0	-11.63	311.90	5.04	-6.59
CC1=NC=CC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004913228	0	35	0.0	-15.71	294.45	3.39	-12.32
CC1=CN=CC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004913229	0	35	0.0	-15.50	294.60	3.41	-12.09
CC(=CC1=CC=CS1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913230	0	33	0.0	-13.86	285.91	3.87	-9.99
CC1CCN(C(=O)C2CC3CCC(C3)C2)S1(=O)=O	REAL250004913231	0	39	0.0	-12.41	289.36	4.46	-7.95
CC1CCN(C(=O)C2CC(=O)C2(C)C)S1(=O)=O	REAL250004913232	0	34	0.0	-12.71	273.72	2.61	-10.10
CCCC1=C(C(=O)N2CCC(C)S2(=O)=O)OC=N1	REAL250004913233	0	34	0.0	-16.69	283.49	1.46	-15.23
CC1=CC=C(C)C(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913234	0	34	0.0	-17.28	277.57	4.04	-13.24
CC1CCN(C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)S1(=O)=O	REAL250004913235	0	35	0.0	-15.72	286.23	1.83	-13.89
CCCC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004913236	0	41	0.0	-13.64	336.39	6.39	-7.25
CC(C)N1C=CC(C(=O)N2CCC(C)S2(=O)=O)=CC1=O	REAL250004913237	0	38	0.0	-23.19	314.65	3.50	-19.69
C=CC1(CC(=O)N2CCC(C)S2(=O)=O)CCOCC1	REAL250004913238	0	40	0.0	-12.28	299.80	2.60	-9.68
CC(=CC1=CC=C(F)C=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913239	0	36	0.0	-13.46	306.28	5.19	-8.27
CC1CCN(C(=O)C2=CC=C(C(=O)CF)C=C2)S1(=O)=O	REAL250004913240	0	34	0.0	-18.72	288.19	3.90	-14.82
CC1CCN(C(=O)C2=C3C=CNC3=CN=C2)S1(=O)=O	REAL250004913241	0	32	0.0	-22.20	272.24	1.63	-20.57
CC1CCN(C(=O)CC2CCCC(C#N)C2)S1(=O)=O	REAL250004913242	0	39	0.0	-14.91	311.67	4.73	-10.18
CC1CCN(C(=O)CC2CCN3C=NC=C3C2)S1(=O)=O	REAL250004913243	0	39	0.0	-17.54	310.58	5.08	-12.46
CC1CCN(C(=O)CCC2=NC=C(F)C=N2)S1(=O)=O	REAL250004913244	0	33	0.0	-14.77	289.82	2.24	-12.53
CC1CCN(C(=O)C2=CN=CC3=C2CCCC3)S1(=O)=O	REAL250004913245	0	38	0.0	-16.95	300.86	3.98	-12.97
CC1=CC=CN2N=CC(C(=O)N3CCC(C)S3(=O)=O)=C12	REAL250004913246	0	35	0.0	-22.00	288.76	3.67	-18.33
CC1CCN(C(=O)C2=CC=CC3=CN=NN32)S1(=O)=O	REAL250004913247	0	31	0.0	-25.60	272.86	1.74	-23.86
CC1=C2N=C(C(=O)N3CCC(C)S3(=O)=O)C=CN2N=C1	REAL250004913248	0	34	0.0	-19.25	289.23	4.14	-15.11
CC1CCN(C(=O)C2=C3SN=CC3=CC=C2)S1(=O)=O	REAL250004913249	0	31	0.0	-20.59	277.76	3.63	-16.96
CC1CCN(C(=O)C2=CC=C(C(F)F)C=N2)S1(=O)=O	REAL250004913250	0	31	0.0	-16.88	272.21	3.64	-13.24
CC1=CC=CN=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004913251	0	35	0.0	-19.27	296.76	3.64	-15.63
CCC1=CSC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913252	0	32	0.0	-14.03	275.20	3.81	-10.22
CC(C)C1CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913253	0	38	0.0	-11.97	296.19	4.46	-7.51
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NNC1=O	REAL250004913254	0	31	0.0	-15.57	264.66	0.26	-15.31
CC1CCN(C(=O)C2=C3C=CC=CN3N=N2)S1(=O)=O	REAL250004913255	0	31	0.0	-27.35	266.57	2.40	-24.95
CC1CCN(C(=O)CC2CCC(C)C(C)C2)S1(=O)=O	REAL250004913256	0	44	0.0	-11.62	329.56	5.53	-6.09
CC1CCN(C(=O)C2=NC=CC3=NC=CC=C32)S1(=O)=O	REAL250004913257	0	33	0.0	-17.93	275.92	3.13	-14.80
CC1CCN(C(=O)CC2=CN=CN=C2)S1(=O)=O	REAL250004913258	0	30	0.0	-15.05	261.61	2.18	-12.87
CC1CCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004913259	0	33	0.0	-15.34	281.43	4.67	-10.67
CC1CCN(C(=O)C2=CSC3=CN=CN32)S1(=O)=O	REAL250004913260	0	29	0.0	-16.35	268.08	3.59	-12.76
CC1CCN(C(=O)C2CCCC3=C2N(C)N=N3)S1(=O)=O	REAL250004913261	0	38	0.0	-17.59	301.28	1.90	-15.69
CC(C)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1F	REAL250004913262	0	38	0.0	-17.28	310.32	5.35	-11.93
CC(C)C1=CC=C(F)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913263	0	38	0.0	-16.73	311.99	5.37	-11.36
CC1=NC(C#N)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913264	0	32	0.0	-14.27	278.86	2.50	-11.77
CC1CCN(C(=O)C2=CN=C(C(C)(C)C)O2)S1(=O)=O	REAL250004913265	0	37	0.0	-16.40	306.37	1.93	-14.47
CC1CCN(C(=O)C2=CC3=CC=CC=C3C2)S1(=O)=O	REAL250004913266	0	34	0.0	-15.28	276.89	5.36	-9.92
CC1CCN(C(=O)C2=CN=CN(C)C2=O)S1(=O)=O	REAL250004913267	0	31	0.0	-26.54	270.81	1.86	-24.68
C=CCCC(CC(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913268	0	44	0.0	-10.84	327.46	5.59	-5.25
C=CCC(CC(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913269	0	41	0.0	-11.55	313.67	5.26	-6.29
CC1CCN(C(=O)C2=CN=C3N=CC=CN23)S1(=O)=O	REAL250004913270	0	31	0.0	-25.79	260.57	4.18	-21.61
C#CC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913271	0	31	0.0	-18.85	267.42	4.40	-14.45
C[C@@H](C(=O)N1CCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004913272	0	35	0.0	-11.67	291.01	4.73	-6.94
CC1CCN(C(=O)[C@H]2C[C@@H](C3=CC=CC=C3)C2)S1(=O)=O	REAL250004913273	0	39	0.0	-12.95	312.39	6.00	-6.95
CC1CCN(C(=O)C2CC3(CC3F)C2)S1(=O)=O	REAL250004913274	0	33	0.0	-13.06	274.61	4.00	-9.06
CC1CCN(C(=O)C2=NN3CC(F)CC3=C2)S1(=O)=O	REAL250004913275	0	33	0.0	-20.33	279.33	2.69	-17.64
COC1=CC=CC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913276	0	38	0.0	-16.41	319.79	1.73	-14.68
CC1CCN(C(=O)C2=NN(C)C3=C2COCC3)S1(=O)=O	REAL250004913277	0	37	0.0	-21.51	300.58	1.73	-19.78
CC1=CC=CC([C@@H](C)C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913278	0	38	0.0	-26.08	307.15	5.02	-21.06
COC1=CC(C)=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004913279	0	35	0.0	-15.96	290.14	0.71	-15.25
CC1CCN(C(=O)C[C@@H]2CC=CCC2)S1(=O)=O	REAL250004913280	0	36	0.0	-12.19	283.66	4.36	-7.83
CC1CCN(C(=O)C2=CC3=C(C=CS3)N2C)S1(=O)=O	REAL250004913281	0	33	0.0	-19.14	281.36	3.97	-15.17
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1C1CCC1	REAL250004913282	0	39	0.0	-19.11	307.72	3.75	-15.36
COCCOCC=CC(=O)N1CCC(C)S1(=O)=O	REAL250004913283	0	37	0.0	-16.68	313.94	1.04	-15.64
CC1=CCC(C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004913284	0	36	0.0	-12.39	283.20	4.27	-8.12
CC[C@H](CC(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004913285	0	40	0.0	-11.64	299.88	4.18	-7.46
CC1=C(CC(=O)N2CCC(C)S2(=O)=O)SC=C1	REAL250004913286	0	32	0.0	-13.96	281.37	3.86	-10.10
CCC(C(=O)N1CCC(C)S1(=O)=O)N1C=NC=N1	REAL250004913287	0	34	0.0	-15.68	285.28	3.73	-11.95
CC1=NN(CC(=O)N2CCC(C)S2(=O)=O)C(C)=C1C	REAL250004913288	0	38	0.0	-18.69	313.51	3.17	-15.52
CC(=O)C1=NC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004913289	0	30	0.0	-24.77	274.34	1.98	-22.79
CC1CCN(C(=O)C=CC2CCCO2)S1(=O)=O	REAL250004913290	0	34	0.0	-15.32	281.63	2.01	-13.31
CC1CCN(C(=O)C2=CN3N=CC=C3C=C2)S1(=O)=O	REAL250004913291	0	32	0.0	-18.41	277.75	3.10	-15.31
CC1CCN(C(=O)C2CCCC3=NN=CN32)S1(=O)=O	REAL250004913292	0	35	0.0	-19.02	283.60	4.11	-14.91
CC1CCN(C(=O)CC2CCCC(C)(C)O2)S1(=O)=O	REAL250004913293	0	42	0.0	-14.22	320.54	4.25	-9.97
CCN1C(=O)CCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004913294	0	36	0.0	-15.10	284.71	2.27	-12.83
CC1CCN(C(=O)C2=CC=NC3=C2CCC3)S1(=O)=O	REAL250004913295	0	35	0.0	-16.35	285.86	3.51	-12.84
COC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CN=C1	REAL250004913296	0	35	0.0	-15.31	291.21	2.56	-12.75
CC1=CC(CCC(=O)N2CCC(C)S2(=O)=O)=CC(C)=N1	REAL250004913297	0	40	0.0	-15.14	331.48	4.43	-10.71
CC1CCN(C(=O)CCC2=CC=CC(=O)N2)S1(=O)=O	REAL250004913298	0	35	0.0	-19.84	298.05	1.76	-18.08
CC1=NN(C2CCC2)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913299	0	39	0.0	-16.64	307.54	3.68	-12.96
CCC1=C(C)SC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913300	0	35	0.0	-14.66	296.67	4.52	-10.14
CC1CCN(C(=O)C2CCOC(=O)CC2)S1(=O)=O	REAL250004913301	0	35	0.0	-16.08	281.09	2.77	-13.31
CC1CCN(C(=O)CCCCCF)S1(=O)=O	REAL250004913302	0	34	0.0	-13.45	282.76	3.65	-9.80
CCN1N=NC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004913303	0	34	0.0	-22.17	281.74	1.69	-20.48
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CN(C)C1=O	REAL250004913304	0	35	0.0	-17.90	296.36	2.81	-15.09
CC1CCN(C(=O)CC2CCCC(F)(F)C2)S1(=O)=O	REAL250004913305	0	38	0.0	-13.32	302.93	4.56	-8.76
CC1=NN=NN1CC(=O)N1CCC(C)S1(=O)=O	REAL250004913306	0	30	0.0	-19.92	262.83	0.56	-19.36
CC1CCN(C(=O)CC2CC(C(F)F)C2)S1(=O)=O	REAL250004913307	0	35	0.0	-13.36	293.70	4.15	-9.21
CC1=CC(Cl)=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004913308	0	29	0.0	-14.46	266.62	4.03	-10.43
CC1CCN(C(=O)CC2=CN=NN2C)S1(=O)=O	REAL250004913309	0	31	0.0	-18.18	266.07	0.49	-17.69
CC1CCN(C(=O)C2=CC(Cl)=NC=C2C#N)S1(=O)=O	REAL250004913310	0	29	0.0	-14.95	277.22	2.39	-12.56
CC1CCN(C(=O)C2=CC=CC3=C2C(=O)NC3)S1(=O)=O	REAL250004913311	0	34	0.0	-27.58	285.90	1.63	-25.95
CC1CCN(C(=O)C2=CC=C(CC3CC3)C=C2)S1(=O)=O	REAL250004913312	0	39	0.0	-15.48	313.89	6.27	-9.21
CC1CCN(C(=O)C2=NC=C(F)C=N2)S1(=O)=O	REAL250004913313	0	27	0.0	-16.33	241.88	2.09	-14.24
CC1CCN(C(=O)C2=CN=C3CCCCC3=C2)S1(=O)=O	REAL250004913314	0	38	0.0	-15.95	296.99	3.97	-11.98
CC1CCN(C(=O)C2=CC=NN2CC2CC2)S1(=O)=O	REAL250004913315	0	36	0.0	-15.28	291.38	3.52	-11.76
CC1CCN(C(=O)C2CCOCC2(C)C)S1(=O)=O	REAL250004913316	0	39	0.0	-24.50	288.49	1.97	-22.53
CC1CCN(C(=O)C2=CC=CC3=NN=CN32)S1(=O)=O	REAL250004913317	0	31	0.0	-20.98	271.83	4.34	-16.64
CC1CCN(C(=O)C2=C(C(F)F)C=NN2C)S1(=O)=O	REAL250004913318	0	32	0.0	-16.37	284.88	1.83	-14.54
CC1=NN(C2CCC2)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913319	0	39	0.0	-16.53	308.82	3.90	-12.63
CC1CCN(C(=O)C2CCC(F)(F)CO2)S1(=O)=O	REAL250004913320	0	33	0.0	-32.34	275.15	2.42	-29.92
CC1CCN(C(=O)CC2OCCCC2(C)C)S1(=O)=O	REAL250004913321	0	42	0.0	-13.71	315.69	3.91	-9.80
CC1CCN(C(=O)CCC2COC(C)(C)O2)S1(=O)=O	REAL250004913322	0	40	0.0	-14.20	323.29	2.33	-11.87
CC1=NN(CC(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004913323	0	30	0.0	-17.80	264.28	0.18	-17.62
CC1CCN(C(=O)C2=CC=C3C=COC3=C2)S1(=O)=O	REAL250004913324	0	32	0.0	-19.91	267.03	3.57	-16.34
CC1=C(C)NC(=O)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913325	0	35	0.0	-26.86	294.67	1.39	-25.47
CCN1N=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004913326	0	35	0.0	-20.40	290.18	3.11	-17.29
CC1CCN(C(=O)CC2CC3CC3C2)S1(=O)=O	REAL250004913327	0	36	0.0	-12.08	283.55	4.49	-7.59
CCCN1C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913328	0	36	0.0	-17.63	286.86	4.43	-13.20
CC1CCN(C(=O)CC2=CN(C(C)(C)C)N=C2)S1(=O)=O	REAL250004913329	0	41	0.0	-16.47	334.51	3.98	-12.49
CC1CCN(C(=O)C2=CN3N=NC=C3C=C2)S1(=O)=O	REAL250004913330	0	31	0.0	-19.71	272.78	1.80	-17.91
CC1CCN(C(=O)CCNC2=CN=CN=C2)S1(=O)=O	REAL250004913331	0	35	0.0	-15.02	296.66	1.15	-13.87
CC1CCN(C(=O)CC2CC3(CCC3)C2)S1(=O)=O	REAL250004913332	0	39	0.0	-12.06	308.39	5.11	-6.95
CC1CCN(C(=O)C2CCCC(F)(F)CC2)S1(=O)=O	REAL250004913333	0	38	0.0	-14.73	292.08	4.10	-10.63
CC1CCN(C(=O)C2CCC3=CC=NN3C2)S1(=O)=O	REAL250004913334	0	36	0.0	-25.55	293.96	2.53	-23.02
CC1CCN(C(=O)C2=C3C=NSC3=CC=C2)S1(=O)=O	REAL250004913335	0	31	0.0	-15.69	276.33	3.45	-12.24
CC1CCN(C(=O)COC2=CN(C)N=C2)S1(=O)=O	REAL250004913336	0	33	0.0	-18.44	285.67	1.88	-16.56
CC1CCN(C(=O)C=CC2=CC=NC=C2)S1(=O)=O	REAL250004913337	0	32	0.0	-15.55	276.48	2.92	-12.63
CC1CCN(C(=O)C2=C3C(=O)NCCN3N=C2)S1(=O)=O	REAL250004913338	0	34	0.0	-25.83	277.87	0.04	-25.79
CC1CCN(C(=O)C2CC(=O)CC23CCC3)S1(=O)=O	REAL250004913339	0	38	0.0	-13.74	300.16	3.68	-10.06
CC1CCN(C(=O)C2CC3=CC=CN=C3C2)S1(=O)=O	REAL250004913340	0	35	0.0	-16.36	288.63	3.38	-12.98
CC1=CN2C(C(=O)N3CCC(C)S3(=O)=O)=CN=C2S1	REAL250004913341	0	32	0.0	-21.28	278.78	3.63	-17.65
CC1CCN(C(=O)C2=CC(C(C)(C)C)=CC=N2)S1(=O)=O	REAL250004913342	0	40	0.0	-16.11	316.70	5.13	-10.98
CC(C(=O)N1CCC(C)S1(=O)=O)C1CCOC1	REAL250004913343	0	36	0.0	-25.43	281.15	1.45	-23.98
CC1CCN(C(=O)C2COC3COCC32)S1(=O)=O	REAL250004913344	0	35	0.0	-12.65	272.04	-0.02	-12.67
CC1CCN(C(=O)C2CCC3(CC(=O)C3)CC2)S1(=O)=O	REAL250004913345	0	41	0.0	-15.49	318.16	4.50	-10.99
CC1=CC=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913346	0	31	0.0	-17.11	261.39	3.46	-13.65
CC1CCOC1CC(=O)N1CCC(C)S1(=O)=O	REAL250004913347	0	36	0.0	-14.75	282.46	2.59	-12.16
CC1CCN(C(=O)C2=CN=CC(C(C)(C)C)=C2)S1(=O)=O	REAL250004913348	0	40	0.0	-14.61	306.83	3.98	-10.63
COC1CC(CC(=O)N2CCC(C)S2(=O)=O)C1(C)C	REAL250004913349	0	42	0.0	-13.55	328.30	3.37	-10.18
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004913350	0	32	0.0	-20.56	268.37	2.24	-18.32
CC1CCN(C(=O)C2CCC3(CC3(F)F)C2)S1(=O)=O	REAL250004913351	0	36	0.0	-13.85	299.40	4.49	-9.36
CC1CCN(C(=O)C2CCCC3C2C3(F)F)S1(=O)=O	REAL250004913352	0	36	0.0	-12.99	286.55	4.34	-8.65
C=C1CC2(C1)CC(C(=O)N1CCC(C)S1(=O)=O)C2	REAL250004913353	0	37	0.0	-11.79	297.54	4.90	-6.89
CC1CCN(C(=O)C2=NNC(C3CCCC3)=C2)S1(=O)=O	REAL250004913354	0	39	0.0	-17.01	311.78	3.63	-13.38
CC1CCN(C(=O)C2=CC(C3CCCC3)=NN2)S1(=O)=O	REAL250004913354	1	39	0.0	-16.24	306.94	3.42	-12.82
CC1CCN(C(=O)C2CCC3C2C3(F)F)S1(=O)=O	REAL250004913355	0	33	0.0	-14.75	276.84	3.86	-10.89
CC1CCN(C(=O)CN2N=NC3=CC=CC=C32)S1(=O)=O	REAL250004913356	0	34	0.0	-20.71	295.31	2.22	-18.49
CC1=C(Cl)C=NN1CC(=O)N1CCC(C)S1(=O)=O	REAL250004913357	0	32	0.0	-16.11	290.31	2.53	-13.58
CC1CCN(C(=O)C2=C3N=NN(C)C3=CC=C2)S1(=O)=O	REAL250004913358	0	34	0.0	-26.28	289.53	1.99	-24.29
CC1CCN(C(=O)C2=CN=C3OCCCC3=C2)S1(=O)=O	REAL250004913359	0	36	0.0	-17.50	288.03	0.81	-16.69
CC1CCN(C(=O)CC23CCC(CC2)C3)S1(=O)=O	REAL250004913360	0	39	0.0	-11.90	295.08	4.76	-7.14
CC1CCN(C(=O)C2CC=CC3=CC=CC=C32)S1(=O)=O	REAL250004913361	0	37	0.0	-14.48	299.60	5.66	-8.82
CCCOCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004913362	0	38	0.0	-13.42	310.20	2.79	-10.63
CC1CCN(C(=O)C2=CN3C=NN=C3C=N2)S1(=O)=O	REAL250004913363	0	30	0.0	-18.55	260.66	4.08	-14.47
CC1CCN(C(=O)C2=CC=CC3=NC=CC=C23)S1(=O)=O	REAL250004913364	0	34	0.0	-17.78	284.16	3.73	-14.05
CC1=CC2=C(OCC2)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913365	0	37	0.0	-19.88	303.55	3.97	-15.91
CC1CCN(C(=O)C2=C3SC=CC3=CN=C2)S1(=O)=O	REAL250004913366	0	31	0.0	-18.93	277.97	2.97	-15.96
CC(C)C(C)C(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004913367	0	43	0.0	-11.61	317.15	4.71	-6.90
COC1CC2(C1)CC(C(=O)N1CCC(C)S1(=O)=O)C2	REAL250004913368	0	40	0.0	-12.89	318.53	3.32	-9.57
CO[C@@H]1C[C@@]2(C(=O)N3CCC(C)S3(=O)=O)C[C@@H]12	REAL250004913369	0	34	0.0	-14.62	279.07	2.22	-12.40
CC1CCN(C(=O)C2CCC(C)(C)OC2)S1(=O)=O	REAL250004913370	0	39	0.0	-22.45	300.01	2.27	-20.18
CC1CCN(C(=O)CC2CCCNC(=O)C2)S1(=O)=O	REAL250004913371	0	39	0.0	-20.77	303.99	1.02	-19.75
CC1CCN(C(=O)C2=C3N=CN(C)C3=CC=C2)S1(=O)=O	REAL250004913372	0	35	0.0	-25.59	294.80	4.77	-20.82
CC1CCN(C(=O)CC2(C)CCCO2)S1(=O)=O	REAL250004913373	0	36	0.0	-13.27	279.07	2.92	-10.35
COC1=CC=CC(CC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913374	0	35	0.0	-17.55	297.62	1.15	-16.40
CC1CCN(C(=O)C2C3C4CC2C(=O)C43)S1(=O)=O	REAL250004913375	0	33	0.0	-15.32	266.63	3.30	-12.02
CC1CCN(C(=O)C2=CC=CN3N=NC=C23)S1(=O)=O	REAL250004913376	0	31	0.0	-21.42	273.58	1.86	-19.56
CC1CCN(C(=O)C2CCCC3=C2N=CN3C)S1(=O)=O	REAL250004913377	0	39	0.0	-22.86	312.51	4.88	-17.98
CC1CCN(C(=O)CC2CC3(CC3)C2)S1(=O)=O	REAL250004913378	0	36	0.0	-12.19	291.88	4.64	-7.55
CC1=NN(C)C(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913379	0	35	0.0	-17.04	294.18	2.27	-14.77
CCC(C)CC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913380	0	40	0.0	-11.89	306.22	4.35	-7.54
CC(C)N(C)C(=O)CCC(=O)N1CCC(C)S1(=O)=O	REAL250004913381	0	41	0.0	-18.38	327.12	2.97	-15.41
CC1CCN(C(=O)CC2=CSC(Cl)=C2)S1(=O)=O	REAL250004913382	0	29	0.0	-12.70	278.78	3.72	-8.98
CC(CC(=O)N1CCC(C)S1(=O)=O)CC(F)(F)F	REAL250004913383	0	34	0.0	-13.04	284.38	3.53	-9.51
CC1CCN(C(=O)C2CC23CC(C)(C)C3)S1(=O)=O	REAL250004913384	0	39	0.0	-13.04	307.87	4.97	-8.07
CC1CCN(C(=O)C2CCCC23CCC3)S1(=O)=O	REAL250004913385	0	39	0.0	-12.50	296.18	4.62	-7.88
CC1COC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CC=C21	REAL250004913386	0	37	0.0	-19.42	302.77	3.94	-15.48
CC1CCN(C(=O)C2=CN=C3CCOCC3=C2)S1(=O)=O	REAL250004913387	0	36	0.0	-15.99	288.20	1.57	-14.42
CC1=NN=C2CC(C(=O)N3CCC(C)S3(=O)=O)CN12	REAL250004913388	0	35	0.0	-18.67	284.11	3.70	-14.97
CC1CCN(C(=O)CC23CC(C)(C2)OC3)S1(=O)=O	REAL250004913389	0	37	0.0	-14.28	294.67	2.38	-11.90
CC1CCN(C(=O)C2=CN=C3C=CC=CN23)S1(=O)=O	REAL250004913390	0	32	0.0	-23.47	264.69	3.59	-19.88
CC1CCN(C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)S1(=O)=O	REAL250004913391	0	42	0.0	-11.82	308.75	5.11	-6.71
CC1CCN(C(=O)C2=NC=C3C=CSC3=C2)S1(=O)=O	REAL250004913392	0	31	0.0	-16.94	276.77	4.20	-12.74
CC1CCN(C(=O)CCC23CCC(CC2)C3)S1(=O)=O	REAL250004913393	0	42	0.0	-11.92	320.43	5.49	-6.43
CC1CCN(C(=O)CC23CC(C2)C(=O)NC3)S1(=O)=O	REAL250004913394	0	37	0.0	-16.26	294.46	0.66	-15.60
CC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C#N	REAL250004913395	0	32	0.0	-15.34	274.60	2.26	-13.08
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=C(C#N)C=C1	REAL250004913396	0	36	0.0	-12.99	305.74	5.04	-7.95
CC1CCN(C(=O)C(F)C2CCOC2)S1(=O)=O	REAL250004913397	0	33	0.0	-13.97	269.14	1.25	-12.72
CCC1(C)CCC(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004913398	0	39	0.0	-14.57	298.66	4.01	-10.56
CC1CCN(C(=O)C2=CC=C3SN=CC3=C2)S1(=O)=O	REAL250004913399	0	31	0.0	-15.09	270.73	3.45	-11.64
CC1CCN(C(=O)C2CC3(CCC3)CO2)S1(=O)=O	REAL250004913400	0	37	0.0	-14.42	288.01	3.68	-10.74
CC1CCN(C(=O)CC2CCCCC2(F)F)S1(=O)=O	REAL250004913401	0	38	0.0	-13.74	301.68	4.50	-9.24
CC1CCN(C(=O)C2CC3(CC(F)C3)C2)S1(=O)=O	REAL250004913402	0	36	0.0	-14.14	291.68	4.45	-9.69
CC1CCN(C(=O)C2=CC3=CN=NN3C=C2)S1(=O)=O	REAL250004913403	0	31	0.0	-17.95	272.55	1.95	-16.00
CC1CCN(C(=O)C2CCCC3=NC=CC=C32)S1(=O)=O	REAL250004913404	0	38	0.0	-15.49	302.68	3.84	-11.65
CC1CCN(C(=O)CSC2=CN(C)N=C2)S1(=O)=O	REAL250004913405	0	33	0.0	-17.34	295.66	2.48	-14.86
CC1CCN(C(=O)CC2CC3(CCC3)CO2)S1(=O)=O	REAL250004913406	0	40	0.0	-14.52	315.48	3.95	-10.57
CC1CCN(C(=O)C2=CC=C(CCF)C=C2)S1(=O)=O	REAL250004913407	0	35	0.0	-15.92	288.87	4.85	-11.07
CC1CCN(C(=O)C2CC3=CSC=C3C2)S1(=O)=O	REAL250004913408	0	33	0.0	-12.26	277.41	4.30	-7.96
CC1=CN2C=C(C(=O)N3CCC(C)S3(=O)=O)C=CC2=N1	REAL250004913409	0	35	0.0	-17.83	299.64	4.49	-13.34
CC1=NC(C(=O)N2CCC(C)S2(=O)=O)=C2C=CNC2=N1	REAL250004913410	0	34	0.0	-20.49	286.16	3.54	-16.95
CC1CCN(C(=O)C2CCCC(C)(C)CC2)S1(=O)=O	REAL250004913411	0	44	0.0	-23.18	312.44	4.61	-18.57
CC(C)[C@H]1CC[C@@H](C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004913412	0	44	0.0	-24.08	319.79	5.02	-19.06
COC1=CN=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913413	0	31	0.0	-19.22	264.76	0.50	-18.72
CC1CCN(C(=O)[C@@H]2C[C@H]2C(C)(F)F)S1(=O)=O	REAL250004913414	0	32	0.0	-15.22	275.27	3.48	-11.74
CC1CCN(C(=O)C2CNC(=O)CC2C)S1(=O)=O	REAL250004913415	0	36	0.0	-15.08	285.30	0.20	-14.88
CC1CCN(C(=O)C2(F)C(C)(C)C2(C)C)S1(=O)=O	REAL250004913416	0	38	0.0	-14.84	291.15	4.17	-10.67
CC1CCN(C(=O)CC2COC(C)(C)C2)S1(=O)=O	REAL250004913417	0	39	0.0	-13.29	307.18	2.75	-10.54
CC1CCN(C(=O)CC2CCC(=O)NC2=O)S1(=O)=O	REAL250004913418	0	35	0.0	-20.57	288.73	1.14	-19.43
CC1CCN(C(=O)C2CCCCC(=O)C2)S1(=O)=O	REAL250004913419	0	37	0.0	-21.57	292.66	3.15	-18.42
COC1(C#N)CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913420	0	34	0.0	-13.25	286.20	1.60	-11.65
CC1CCN(C(=O)C2CCC3(CCC3)O2)S1(=O)=O	REAL250004913421	0	37	0.0	-15.07	288.89	3.87	-11.20
CC1CCN(C(=O)C2CCCC(C)CC2)S1(=O)=O	REAL250004913422	0	41	0.0	-23.42	306.77	4.49	-18.93
CC1CCN(C(=O)C2=CC=C3CCC3=C2)S1(=O)=O	REAL250004913423	0	33	0.0	-17.88	267.09	4.64	-13.24
CC1CCN(C(=O)[C@@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004913424	0	29	0.0	-16.40	244.92	2.87	-13.53
CC(C(=O)N1CCC(C)S1(=O)=O)N1C=CC(C2CC2)=N1	REAL250004913425	0	39	0.0	-18.65	320.35	3.97	-14.68
CC1CCN(C(=O)C2=NC3=NC=CN3C=C2)S1(=O)=O	REAL250004913426	0	31	0.0	-27.11	266.50	5.69	-21.42
COC(=O)C1CCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913427	0	38	0.0	-16.83	305.91	3.70	-13.13
CC1=NNC(C(=O)N2CCC(C)S2(=O)=O)=C1Cl	REAL250004913428	0	29	0.0	-15.73	258.91	1.45	-14.28
CC1=C(Cl)C(C(=O)N2CCC(C)S2(=O)=O)=NN1	REAL250004913428	1	29	0.0	-18.35	262.53	1.51	-16.84
CC1CCN(C(=O)CCC(C)(C)C#N)S1(=O)=O	REAL250004913429	0	35	0.0	-14.93	287.75	3.28	-11.65
CC1CCN(C(=O)C2=CN(CC(F)F)N=C2)S1(=O)=O	REAL250004913430	0	32	0.0	-18.59	278.73	2.18	-16.41
CC1CCN(C(=O)CC2CCC(=O)C2)S1(=O)=O	REAL250004913431	0	34	0.0	-15.12	278.38	2.90	-12.22
CC1CCN(C(=O)C2CC(C3CCC3)C2)S1(=O)=O	REAL250004913432	0	39	0.0	-11.73	306.04	5.22	-6.51
C#CC1=CC=CC(OCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913433	0	35	0.0	-17.51	308.12	5.30	-12.21
CC1CCN(C(=O)C2CCCC3(CCC3)C2)S1(=O)=O	REAL250004913434	0	42	0.0	-12.06	314.43	5.38	-6.68
CC1CCN(C(=O)C2CC3CCCCCCC32)S1(=O)=O	REAL250004913435	0	45	0.0	-11.99	320.66	5.74	-6.25
CC1CCN(C(=O)C2=CC=CC3=C2COC3)S1(=O)=O	REAL250004913436	0	34	0.0	-16.29	281.31	2.72	-13.57
CC1CCN(C(=O)C2CCSC(C)C2)S1(=O)=O	REAL250004913437	0	36	0.0	-12.03	283.27	3.97	-8.06
CC1CCN(C(=O)C2=NN3CC4(CC4)CC3=C2)S1(=O)=O	REAL250004913438	0	37	0.0	-20.87	304.79	3.92	-16.95
CC1CCN(C(=O)CCC(C)(C)F)S1(=O)=O	REAL250004913439	0	34	0.0	-13.43	277.24	3.28	-10.15
CC1CCN(C(=O)CC2=CC=C3OC=NC3=C2)S1(=O)=O	REAL250004913440	0	34	0.0	-18.80	293.42	1.07	-17.73
COC1CC(CCC(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913441	0	39	0.0	-13.57	315.17	2.99	-10.58
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N2C=CC=CC2=N1	REAL250004913442	0	35	0.0	-21.59	299.92	4.21	-17.38
CC(C)CC1=NC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913443	0	39	0.0	-15.74	317.55	4.50	-11.24
CCC1=C(C)C(C(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004913444	0	34	0.0	-19.00	282.82	3.48	-15.52
CC1CCN(C(=O)CC2=C3NC=CC=C3N=C2)S1(=O)=O	REAL250004913445	0	35	0.0	-27.83	298.36	2.35	-25.48
COCC(C)(O)CC(=O)N1CCC(C)S1(=O)=O	REAL250004913446	0	36	0.0	-15.35	291.02	-0.33	-15.68
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CS1	REAL250004913447	0	32	0.0	-14.55	276.27	3.85	-10.70
CCCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004913449	0	37	0.0	-21.39	308.50	2.74	-18.65
COC(=O)[C@@H]1[C@H](C(=O)N2CCC(C)S2(=O)=O)C1(C)C	REAL250004913450	0	38	0.0	-16.11	308.89	3.69	-12.42
CCCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004913451	0	38	0.0	-19.59	311.88	3.77	-15.82
CCCC1=NN(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913452	0	38	0.0	-15.98	304.28	3.24	-12.74
CC(C)CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004913454	0	37	0.0	-17.93	304.49	4.13	-13.80
CC1=C(C2CC2)ON=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913455	0	35	0.0	-19.01	293.41	4.29	-14.72
CC1=NC=C2C=CC(C(=O)N3CCC(C)S3(=O)=O)=CN21	REAL250004913456	1	35	0.0	-17.70	298.59	4.58	-13.12
CC1CCN(C(=O)C2=CN=C3COCCC3=C2)S1(=O)=O	REAL250004913457	0	36	0.0	-15.87	288.23	1.56	-14.31
CC1CCN(C(=O)C(F)C2CCOCC2)S1(=O)=O	REAL250004913458	0	36	0.0	-14.33	285.48	2.04	-12.29
CC1CCN(C(=O)C2CC(=O)NC2(C)C)S1(=O)=O	REAL250004913459	0	36	0.0	-14.51	283.46	0.15	-14.36
CC1CCN(C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)S1(=O)=O	REAL250004913460	0	34	0.0	-16.07	274.33	0.32	-15.75
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)=N1	REAL250004914586	0	35	0.0	-46.44	293.59	-1.05	-47.49
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)=N1	REAL250004914586	1	35	0.0	-56.74	299.83	-1.25	-57.99
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)=N1	REAL250004914679	0	35	0.0	-58.48	304.03	-1.12	-59.60
CCCCCCOCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914739	0	42	0.0	-13.65	344.27	5.38	-8.27
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CN1C=C(C=CC(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004914741	0	34	0.0	-19.24	296.96	3.19	-16.05
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COC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1F	REAL250004914745	0	34	0.0	-14.67	287.59	3.28	-11.39
CC1=C(C)SC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004914746	0	33	0.0	-14.56	282.86	4.77	-9.79
CC1=CC=C(C=CC(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004914747	0	34	0.0	-16.64	296.13	4.46	-12.18
N#CC1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004914748	0	31	0.0	-17.52	272.82	4.29	-13.23
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CC1=CC=C(OCC(=O)N2CCC3(CC3)S2(=O)=O)C=C1	REAL250004914752	0	37	0.0	-14.97	314.04	5.46	-9.51
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COC1=CC=CC=C1CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914754	0	37	0.0	-15.31	310.63	4.30	-11.01
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CC1=CC=C(CC(=O)N2CCC3(CC3)S2(=O)=O)C=C1	REAL250004914757	0	36	0.0	-13.34	305.12	5.53	-7.81
CC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1F	REAL250004914758	0	33	0.0	-13.86	278.64	4.62	-9.24
COC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CC=C1C	REAL250004914759	0	37	0.0	-15.37	301.48	3.94	-11.43
COC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004914760	0	33	0.0	-13.90	278.80	0.66	-13.24
CC(=O)C1=CN(C)C(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004914761	0	36	0.0	-27.20	301.29	4.02	-23.18
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CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)SC=C1	REAL250004914769	0	30	0.0	-13.82	259.71	4.11	-9.71
CC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)S1	REAL250004914770	0	30	0.0	-14.25	264.60	4.21	-10.04
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COC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1	REAL250004914773	0	34	0.0	-14.05	284.24	3.45	-10.60
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CC(C)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1	REAL250004914778	0	39	0.0	-13.66	314.96	6.05	-7.61
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COC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C(F)=C1	REAL250004914781	0	34	0.0	-15.82	292.96	3.45	-12.37
CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=CO1	REAL250004914782	0	30	0.0	-15.28	252.12	2.88	-12.40
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CN1C=C(Cl)C=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914786	0	31	0.0	-16.71	273.01	4.04	-12.67
CC(C)=CC1C(C(=O)N2CCC3(CC3)S2(=O)=O)C1(C)C	REAL250004914787	0	43	0.0	-12.28	338.16	6.31	-5.97
CC1=CC=CC(CCC(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004914788	0	39	0.0	-12.25	325.12	6.41	-5.84
COC1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004914789	0	34	0.0	-16.23	281.43	3.22	-13.01
COC1=CC=C(CC(=O)N2CCC3(CC3)S2(=O)=O)C=C1	REAL250004914790	0	37	0.0	-14.10	313.21	4.15	-9.95
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CC1=CC=CC=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914793	0	33	0.0	-14.88	275.86	4.70	-10.18
CC1=CC(C)=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004914794	0	36	0.0	-15.93	294.75	5.24	-10.69
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CCOC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1	REAL250004914797	0	37	0.0	-13.91	306.10	4.37	-9.54
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CC1=CC=C(CC(=O)N2CCC3(CC3)S2(=O)=O)C=C1C	REAL250004914802	0	39	0.0	-13.18	320.73	6.14	-7.04
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CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=NN1C	REAL250004914804	0	33	0.0	-19.06	271.32	2.21	-16.85
CC1=CC(C)=NN1CCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914805	0	39	0.0	-15.48	326.37	3.96	-11.52
CCCC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=NN1	REAL250004914806	0	36	0.0	-17.49	302.84	3.21	-14.28
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CC1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=N1	REAL250004914807	0	32	0.0	-17.56	273.20	4.06	-13.50
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CCC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1	REAL250004914809	0	36	0.0	-13.90	297.69	5.57	-8.33
CC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C(C)=C1	REAL250004914810	0	36	0.0	-15.03	296.35	5.36	-9.67
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CC1=CC=CC=C1OCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914812	0	37	0.0	-14.54	311.31	5.59	-8.95
CC1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004914813	0	33	0.0	-15.53	273.35	4.58	-10.95
CC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1C	REAL250004914814	0	36	0.0	-15.92	290.31	5.12	-10.80
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CC(OC1=CC=CC=C1)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914816	0	37	0.0	-14.77	304.23	5.38	-9.39
COC1=CC=CC(CC(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004914817	0	37	0.0	-14.55	311.82	4.23	-10.32
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CCC1=C(C)C=C(C(=O)N2CCC3(CC3)S2(=O)=O)S1	REAL250004914820	0	36	0.0	-14.38	304.43	5.57	-8.81
CCC1=C(C)SC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004914821	0	36	0.0	-14.34	304.47	5.52	-8.82
CC1=NC(C)=C(C(=O)N2CCC3(CC3)S2(=O)=O)S1	REAL250004914822	0	32	0.0	-14.28	276.84	2.90	-11.38
CN1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004914823	0	30	0.0	-15.48	256.08	1.73	-13.75
CC(=O)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)S1	REAL250004914824	0	32	0.0	-14.10	288.29	4.07	-10.03
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CCC1=NC=C(C(=O)N2CCC3(CC3)S2(=O)=O)S1	REAL250004914945	0	32	0.0	-13.83	281.31	3.03	-10.80
C=CCCOCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914946	0	34	0.0	-13.72	292.59	3.60	-10.12
CC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C(=O)N1	REAL250004914947	0	33	0.0	-25.91	289.02	1.51	-24.40
COCCOCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914948	0	37	0.0	-13.96	311.45	1.25	-12.71
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CC(C)CCOCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914950	0	39	0.0	-13.65	318.84	4.33	-9.32
COCCCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914951	0	36	0.0	-12.47	300.37	2.49	-9.98
O=C(C1=CSC(C2CC2)=N1)N1CCC2(CC2)S1(=O)=O	REAL250004914952	0	33	0.0	-16.18	292.87	4.50	-11.68
C=CCCOC(C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914953	0	37	0.0	-13.41	307.41	4.33	-9.08
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CC1=NC=C(C(=O)N2CCC3(CC3)S2(=O)=O)S1	REAL250004914955	0	29	0.0	-14.10	259.83	2.28	-11.82
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CC(CC(=O)N1CCC2(CC2)S1(=O)=O)C1CCCCC1	REAL250004914957	0	45	0.0	-10.36	336.97	6.33	-4.03
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NC(=O)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004914959	0	33	0.0	-16.36	283.80	-1.08	-17.44
CN1C=C(CC(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004914960	0	33	0.0	-16.35	286.53	2.64	-13.71
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CCSC(C(=O)N1CCC2(CC2)S1(=O)=O)C(C)C	REAL250004914970	0	39	0.0	-12.80	312.47	5.13	-7.67
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CCOCCOC(C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914979	0	40	0.0	-15.39	328.58	3.20	-12.19
CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)N=CO1	REAL250004914980	0	29	0.0	-17.64	253.49	0.97	-16.67
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CCC(CC(=O)N1CCC2(CC2)S1(=O)=O)C(C)C	REAL250004914990	0	41	0.0	-11.08	310.35	4.84	-6.24
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CC(CC1=CC=CC=C1)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915000	0	39	0.0	-12.53	320.38	6.08	-6.45
CCN1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004915001	0	33	0.0	-15.26	277.61	2.59	-12.67
COC1=NC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004915002	0	32	0.0	-15.50	273.07	-1.42	-16.92
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CC(C(=O)N1CCC2(CC2)S1(=O)=O)C1=CC=CC=C1F	REAL250004915007	0	36	0.0	-21.16	302.85	5.76	-15.40
CCNC(=O)CCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915008	0	39	0.0	-19.03	326.30	1.81	-17.22
COC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C(C)=C1	REAL250004915009	0	37	0.0	-14.92	304.37	4.01	-10.91
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CC1CCCC(C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915011	0	39	0.0	-10.88	293.88	4.94	-5.94
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CC(CC1CCCCC1)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915017	0	45	0.0	-11.38	341.44	6.28	-5.10
CC1CCC(CC(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004915018	0	42	0.0	-11.05	324.39	5.73	-5.32
CC(CC1CCCC1)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915019	0	42	0.0	-11.20	323.32	5.75	-5.45
CCC(CC1CCCC1)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915020	0	45	0.0	-10.92	337.66	6.22	-4.70
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CC(OC1CCCC1)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915022	0	40	0.0	-13.48	317.43	5.02	-8.46
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CC(C(=O)N1CCC2(CC2)S1(=O)=O)C1=CC=CC(F)=C1	REAL250004915024	0	36	0.0	-22.79	304.23	5.81	-16.98
CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)N=NN1C	REAL250004915025	0	32	0.0	-20.67	271.62	1.70	-18.97
CC(C(=O)N1CCC2(CC2)S1(=O)=O)C1=CC=CS1	REAL250004915026	0	33	0.0	-12.29	292.48	4.51	-7.78
CC(C)(C)CCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915027	0	38	0.0	-11.24	300.43	4.34	-6.90
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CC(C(=O)N1CCC2(CC2)S1(=O)=O)C1=CSC=C1	REAL250004915030	0	33	0.0	-11.47	290.98	4.32	-7.15
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CC(C)C1=NN(C)C(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004915068	0	39	0.0	-15.44	313.66	3.69	-11.75
CC(C)C1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=NN1C	REAL250004915069	0	39	0.0	-19.39	320.16	4.19	-15.20
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CC(C)CCCCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915071	0	44	0.0	-11.18	348.76	6.27	-4.91
CC1=CC=C(CCC(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915072	0	36	0.0	-13.54	306.38	4.67	-8.87
COC1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=N1	REAL250004915073	0	33	0.0	-16.22	273.08	2.80	-13.42
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CN1C=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004915077	0	31	0.0	-18.15	260.63	3.69	-14.46
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COCC(C)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915081	0	36	0.0	-11.87	293.46	2.43	-9.44
CC(C)N1N=CC=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915082	0	36	0.0	-15.04	292.70	3.40	-11.64
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CC1(C)CCC(C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004915084	0	42	0.0	-21.72	318.71	5.77	-15.95
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CC1=NOC(CCC(=O)N2CCC3(CC3)S2(=O)=O)=N1	REAL250004915086	0	34	0.0	-13.96	295.28	1.33	-12.63
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CCC1(C)CC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915088	0	36	0.0	-11.67	285.61	4.55	-7.12
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CC(C)C1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=N1	REAL250004915090	0	38	0.0	-17.46	311.69	5.28	-12.18
CCC(CC)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915091	0	38	0.0	-10.70	292.89	4.49	-6.21
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CCC(=CC(=O)N1CCC2(CC2)S1(=O)=O)CC	REAL250004915093	0	36	0.0	-12.86	293.29	4.62	-8.24
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CC1CCC(CC(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915096	0	39	0.0	-10.68	306.05	5.19	-5.49
CC1CCC(=CC(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915097	0	37	0.0	-13.20	299.83	5.07	-8.13
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CCOC(CC(=O)N1CCC2(CC2)S1(=O)=O)C(C)C	REAL250004915101	0	42	0.0	-11.85	331.21	4.72	-7.13
O=C(CN1C=C(C2CC2)N=N1)N1CCC2(CC2)S1(=O)=O	REAL250004915102	0	36	0.0	-19.13	308.25	3.11	-16.02
CC1=C(C)OC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004915103	0	33	0.0	-17.26	280.92	4.76	-12.50
COC(=O)CC(C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915104	0	35	0.0	-14.59	294.30	3.12	-11.47
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CCC1CCC(C(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915107	0	37	0.0	-13.84	295.03	4.19	-9.65
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CCN1N=CC=C1C=CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915109	0	37	0.0	-15.44	317.64	3.83	-11.61
CC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)N=C1	REAL250004915110	0	32	0.0	-16.19	273.33	4.02	-12.17
CC1=CC=C(CC(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915111	0	33	0.0	-14.65	284.98	3.90	-10.75
CCCC(C(=O)N1CCC2(CC2)S1(=O)=O)C(C)C	REAL250004915112	0	41	0.0	-11.62	311.59	4.86	-6.76
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CC(C)N1C=CC=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915114	0	37	0.0	-17.13	296.25	4.90	-12.23
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CC(C)[C@H]1CC[C@H](C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004915118	0	45	0.0	-23.24	341.81	5.91	-17.33
CN(CC(=O)N1CCC2(CC2)S1(=O)=O)C(=O)C1CC1	REAL250004915119	0	37	0.0	-18.30	310.89	3.51	-14.79
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CC1(CC(=O)N2CCC3(CC3)S2(=O)=O)CCCCC1	REAL250004915121	0	42	0.0	-10.71	311.48	5.38	-5.33
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CC(C(=O)N1CCC2(CC2)S1(=O)=O)C1CCOCC1	REAL250004915123	0	40	0.0	-12.76	312.39	3.07	-9.69
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CSC(C)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915126	0	33	0.0	-13.03	284.26	3.66	-9.37
CCCN1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)N=N1	REAL250004915127	0	35	0.0	-21.10	299.04	2.65	-18.45
CC1=CC(F)=CC=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915128	0	33	0.0	-12.89	281.36	4.77	-8.12
CCC(SC)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915129	0	33	0.0	-12.91	275.47	3.57	-9.34
CC1(OCC(=O)N2CCC3(CC3)S2(=O)=O)CCC1	REAL250004915130	0	37	0.0	-13.84	300.00	4.15	-9.69
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CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)CCC1	REAL250004915132	0	34	0.0	-21.89	271.87	4.65	-17.24
NC(=O)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915133	0	31	0.0	-15.49	278.04	0.17	-15.32
CC(C)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004915134	0	38	0.0	-14.39	306.79	3.98	-10.41
CC1(C)CCC(CC(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004915135	0	45	0.0	-10.99	337.54	6.00	-4.99
CCC(C)OCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915136	0	36	0.0	-13.38	297.91	3.87	-9.51
CC1=CC(Cl)=CC=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915137	0	33	0.0	-12.79	291.67	5.21	-7.58
CC1(C)CCCCC1CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915138	0	45	0.0	-11.02	330.23	5.76	-5.26
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CC1=NC(C(=O)N2CCC3(CC3)S2(=O)=O)=C(C)S1	REAL250004915140	0	32	0.0	-17.20	280.90	3.63	-13.57
CCC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)SC=N1	REAL250004915141	0	32	0.0	-13.51	276.41	2.90	-10.61
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CC(=O)C1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004915143	0	35	0.0	-24.05	293.24	4.36	-19.69
CC(=O)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1	REAL250004915144	0	35	0.0	-18.31	297.58	4.62	-13.69
CC1=CC=NC=C1C=CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915145	0	36	0.0	-16.27	306.15	4.09	-12.18
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CC1CCCC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915148	0	36	0.0	-11.90	286.85	4.32	-7.58
CCC(C)CCCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915149	0	44	0.0	-11.21	345.49	6.14	-5.07
COCCCOCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915150	0	37	0.0	-15.36	313.45	2.11	-13.25
CCCCCC(CC)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915151	0	44	0.0	-11.06	337.09	6.07	-4.99
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CC1CC(C(=O)N2CCC3(CC3)S2(=O)=O)CCC1=O	REAL250004915153	0	38	0.0	-12.63	299.42	4.17	-8.46
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CC(C)(C)OCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915155	0	36	0.0	-14.09	292.58	3.38	-10.71
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COCCCC(C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915157	0	39	0.0	-12.69	316.30	2.95	-9.74
CN(CC(=O)N1CCC2(CC2)S1(=O)=O)C1=CC=CC=C1	REAL250004915158	0	38	0.0	-14.10	314.26	5.06	-9.04
CSC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CC=N1	REAL250004915159	0	33	0.0	-14.11	290.37	3.34	-10.77
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CCCC(CCC)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915161	0	44	0.0	-10.52	335.84	6.02	-4.50
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CCCC(=CC(=O)N1CCC2(CC2)S1(=O)=O)CCC	REAL250004915163	0	42	0.0	-12.66	336.28	6.17	-6.49
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CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)OC=N1	REAL250004915169	0	29	0.0	-16.36	252.21	0.65	-15.71
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CCC1=NN(C)C=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915173	0	36	0.0	-15.67	295.54	3.04	-12.63
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COCC(=O)N(C)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915175	0	37	0.0	-22.50	314.32	2.07	-20.43
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COC1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1F	REAL250004915177	0	34	0.0	-19.64	292.96	3.47	-16.17
CC1(C)CCCC(C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915178	0	42	0.0	-23.34	319.89	5.10	-18.24
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COC(=O)N[C@@H](C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915181	0	34	0.0	-15.51	290.09	-0.22	-15.73
CC(C(=O)N1CCC2(CC2)S1(=O)=O)=C1CCCC1	REAL250004915182	0	37	0.0	-12.76	297.75	5.06	-7.70
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C#CCOCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915185	0	32	0.0	-13.64	283.61	2.53	-11.11
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CC(C)C(C)C(C)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916024	0	44	0.0	-11.00	329.34	5.39	-5.61
COC1CC2(C1)CC(C(=O)N1CCC3(CC3)S1(=O)=O)C2	REAL250004916025	0	41	0.0	-11.61	328.26	4.11	-7.50
CO[C@@H]1C[C@@]2(C(=O)N3CCC4(CC4)S3(=O)=O)C[C@@H]12	REAL250004916026	0	35	0.0	-13.46	288.91	3.06	-10.40
CC1(C)CCC(C(=O)N2CCC3(CC3)S2(=O)=O)CO1	REAL250004916027	0	40	0.0	-12.96	308.41	3.21	-9.75
CC1(CC(=O)N2CCC3(CC3)S2(=O)=O)CCCO1	REAL250004916028	0	37	0.0	-11.86	289.90	3.69	-8.17
COC1=CC=CC(CC(=O)N2CCC3(CC3)S2(=O)=O)=N1	REAL250004916029	0	36	0.0	-16.10	307.95	1.91	-14.19
O=C(C1C2C3CC1C(=O)C32)N1CCC2(CC2)S1(=O)=O	REAL250004916030	0	34	0.0	-20.81	281.59	4.11	-16.70
O=C(C1=CC=CN2N=NC=C12)N1CCC2(CC2)S1(=O)=O	REAL250004916031	0	32	0.0	-20.20	285.86	2.54	-17.66
O=C(CC1CC2(CC2)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916032	0	37	0.0	-11.09	302.50	5.41	-5.68
CC1=NN(C)C(CC(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004916033	0	36	0.0	-15.90	304.52	3.04	-12.86
CCC(C)CC(C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916034	0	41	0.0	-11.34	318.04	5.05	-6.29
CC(CC(=O)N1CCC2(CC2)S1(=O)=O)CC(F)(F)F	REAL250004916035	0	35	0.0	-11.93	294.95	4.30	-7.63
CC1(C)CC2(CC2C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004916036	0	40	0.0	-12.54	320.00	5.64	-6.90
O=C(C1CCCC12CCC2)N1CCC2(CC2)S1(=O)=O	REAL250004916037	0	40	0.0	-12.00	308.05	5.32	-6.68
O=C([C@@H]1CC1(F)F)N1CCC2(CC2)S1(=O)=O	REAL250004916038	0	27	0.0	-13.26	246.41	2.81	-10.45
CC1=NN=C2CC(C(=O)N3CCC4(CC4)S3(=O)=O)CN12	REAL250004916039	0	36	0.0	-17.75	296.00	4.44	-13.31
O=C([C@H]1CC1(F)F)N1CCC2(CC2)S1(=O)=O	REAL250004916040	0	27	0.0	-13.51	245.67	2.78	-10.73
CC12CC(CC(=O)N3CCC4(CC4)S3(=O)=O)(C1)CO2	REAL250004916041	0	38	0.0	-13.55	306.37	3.08	-10.47
O=C(C1=CN=C2C=CC=CN12)N1CCC2(CC2)S1(=O)=O	REAL250004916042	0	33	0.0	-22.81	276.36	4.28	-18.53
O=C([C@@H]1C[C@@H]2CCCCC[C@H]12)N1CCC2(CC2)S1(=O)=O	REAL250004916043	0	43	0.0	-11.30	319.36	5.79	-5.51
C[C@@H]1C[C@@]2(C(=O)N3CCC4(CC4)S3(=O)=O)C[C@@H]12	REAL250004916044	0	34	0.0	-12.34	278.57	4.55	-7.79
O=C(CCC12CCC(CC1)C2)N1CCC2(CC2)S1(=O)=O	REAL250004916045	0	43	0.0	-11.16	329.27	6.07	-5.09
O=C(CC12CC(C1)C(=O)NC2)N1CCC2(CC2)S1(=O)=O	REAL250004916046	0	38	0.0	-15.53	305.13	1.46	-14.07
CC1=NC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1C#N	REAL250004916047	0	33	0.0	-14.18	286.20	3.04	-11.14
O=C([C@@H]1CCC(=O)O1)N1CCC2(CC2)S1(=O)=O	REAL250004916048	0	30	0.0	-16.41	255.58	3.33	-13.08
O=C(C(F)C1CCC1)N1CCC2(CC2)S1(=O)=O	REAL250004916049	0	33	0.0	-12.28	271.60	4.02	-8.26
O=C(C(F)C1CCOC1)N1CCC2(CC2)S1(=O)=O	REAL250004916050	0	34	0.0	-12.00	278.98	2.02	-9.98
CCC1(C)CCC(C(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004916051	0	40	0.0	-27.40	315.22	4.63	-22.77
O=C(C1CC2(CCC2)CO1)N1CCC2(CC2)S1(=O)=O	REAL250004916052	0	38	0.0	-13.50	302.03	4.27	-9.23
O=C(C1CC2(CC(F)C2)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916053	0	37	0.0	-12.63	301.41	5.24	-7.39
O=C(C1=CC2=CN=NN2C=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916054	0	32	0.0	-17.22	284.84	2.59	-14.63
O=C(N1CCC2(CC2)S1(=O)=O)C12CC(C1)OC2	REAL250004916055	0	32	0.0	-12.83	256.45	1.87	-10.96
O=C(CC1CC2(CCC2)CO1)N1CCC2(CC2)S1(=O)=O	REAL250004916056	0	41	0.0	-14.01	327.32	4.45	-9.56
O=C(C1=CC=C(CCF)C=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916057	0	36	0.0	-14.29	304.28	5.71	-8.58
O=C(C1CC2=CSC=C2C1)N1CCC2(CC2)S1(=O)=O	REAL250004916058	0	34	0.0	-22.23	294.85	5.36	-16.87
CC1(C)CCCC(C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004916059	0	45	0.0	-21.65	322.20	6.00	-15.65
CC(C)[C@H]1CC[C@@H](C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004916060	0	45	0.0	-10.71	328.83	6.06	-4.65
COC1=CN=NC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004916061	0	32	0.0	-18.90	276.45	1.19	-17.71
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916062	0	33	0.0	-13.70	285.38	4.28	-9.42
CC1CC(=O)NCC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916063	0	37	0.0	-14.54	298.61	0.85	-13.69
CC1(C)C(C)(C)C1(F)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916064	0	39	0.0	-13.61	305.02	4.76	-8.85
C[C@@H]1OCC[C@@H]1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916065	0	34	0.0	-12.62	273.48	1.82	-10.80
CC1(C)CC(CC(=O)N2CCC3(CC3)S2(=O)=O)CO1	REAL250004916066	0	40	0.0	-12.67	319.17	3.42	-9.25
O=C(C1CCCCC(=O)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916067	0	38	0.0	-20.76	304.61	3.84	-16.92
COC1(C#N)CC(C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004916068	0	35	0.0	-12.61	298.93	2.25	-10.36
O=C(C1CCC2(CCC2)O1)N1CCC2(CC2)S1(=O)=O	REAL250004916069	0	38	0.0	-13.89	299.95	4.74	-9.15
CC1CCCC(C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004916070	0	42	0.0	-21.70	316.51	5.64	-16.06
O=C(C1=CC=C2CCC2=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916071	0	34	0.0	-17.33	279.60	5.29	-12.04
O=C([C@@H]1C[C@@H]1C(F)F)N1CCC2(CC2)S1(=O)=O	REAL250004916072	0	30	0.0	-15.18	255.06	3.67	-11.51
O=C(C1=NC2=NC=CN2C=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916073	0	32	0.0	-27.17	278.24	6.38	-20.79
CC1=NNC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1Cl	REAL250004916074	0	30	0.0	-14.79	270.92	2.14	-12.65
CC1=C(Cl)C(C(=O)N2CCC3(CC3)S2(=O)=O)=NN1	REAL250004916074	1	30	0.0	-18.03	274.51	2.20	-15.83
CC(C)(C#N)CCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916075	0	36	0.0	-13.95	298.31	4.03	-9.92
O=C(CC1CCC(=O)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916076	0	35	0.0	-13.91	289.00	3.68	-10.23
O=C(C1CC(C2CCC2)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916077	0	40	0.0	-11.46	315.60	5.87	-5.59
O=C(C1CCCC2(CCC2)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916078	0	43	0.0	-23.12	330.05	5.83	-17.29
O=C(C1=CC=CC2=C1COC2)N1CCC2(CC2)S1(=O)=O	REAL250004916079	0	35	0.0	-15.74	293.32	3.37	-12.37
CC1CC(C(=O)N2CCC3(CC3)S2(=O)=O)CCS1	REAL250004916080	0	37	0.0	-11.05	293.35	4.80	-6.25
CC(C)(F)CCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916081	0	35	0.0	-12.11	287.81	4.04	-8.07
COC1CC(CCC(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004916082	0	40	0.0	-12.46	325.47	3.75	-8.71
CCC1=C(C)C(C(=O)N2CCC3(CC3)S2(=O)=O)=NO1	REAL250004916083	0	35	0.0	-18.59	295.63	4.24	-14.35
O=C(CN1C=NC=N1)N1CCC2(CC2)S1(=O)=O	REAL250004916084	0	29	0.0	-17.51	257.28	3.76	-13.75
COCC(C)(O)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916085	0	37	0.0	-14.71	302.99	0.34	-14.37
CCC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=CS1	REAL250004916086	0	33	0.0	-13.71	287.66	4.55	-9.16
CCCCN1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)N=N1	REAL250004916088	0	38	0.0	-21.09	320.54	3.43	-17.66
CCCC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=NN1C	REAL250004916089	0	39	0.0	-19.37	323.59	4.47	-14.90
CCCC1=NN(C)C(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004916090	0	39	0.0	-15.23	316.32	3.92	-11.31
CC(C)CC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=NO1	REAL250004916091	0	38	0.0	-17.81	317.26	4.90	-12.91
CC1=C(C2CC2)ON=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916092	0	36	0.0	-18.54	305.08	4.99	-13.55
O=C(C(F)C1CCOCC1)N1CCC2(CC2)S1(=O)=O	REAL250004916093	0	37	0.0	-13.06	298.93	2.72	-10.34
CC1(C)NC(=O)CC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916094	0	37	0.0	-13.76	294.85	0.84	-12.92
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1CCC2(CC2)S1(=O)=O	REAL250004916095	0	35	0.0	-15.46	286.38	1.01	-14.45
CC1CC(CC(=O)N2CCC3(CC3)S2(=O)=O)C(C)O1	REAL250004916096	0	40	0.0	-12.00	320.62	3.46	-8.54
O=C(C1=COC(Cl)=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916097	0	27	0.0	-13.85	251.34	2.68	-11.17
CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)SC(F)=C1	REAL250004916098	0	30	0.0	-12.46	266.10	4.24	-8.22
CC1(C)[C@H](C(=O)N2CCC3(CC3)S2(=O)=O)[C@@H]1C(F)F	REAL250004916099	0	36	0.0	-12.02	296.01	4.55	-7.47
O=C(C1=CC(C2CC2)=CC=N1)N1CCC2(CC2)S1(=O)=O	REAL250004916100	0	36	0.0	-16.21	301.05	5.60	-10.61
COC1=NC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C(C)=N1	REAL250004916101	0	35	0.0	-15.35	298.09	-0.67	-16.02
CC(CC1=CC=NC=C1)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916102	0	38	0.0	-13.59	315.55	4.30	-9.29
O=C(C1C2C3CC1CC32)N1CCC2(CC2)S1(=O)=O	REAL250004916103	0	35	0.0	-12.12	278.75	4.92	-7.20
O=C(C1CC(N2C=CN=C2)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916104	0	37	0.0	-15.78	302.67	5.09	-10.69
O=C(C1CCCN2C=NN=C12)N1CCC2(CC2)S1(=O)=O	REAL250004916105	0	36	0.0	-23.45	296.56	4.90	-18.55
O=C(C=CC1CCC1)N1CCC2(CC2)S1(=O)=O	REAL250004916106	0	34	0.0	-12.39	283.70	4.67	-7.72
CC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CN1C	REAL250004916107	0	34	0.0	-18.67	280.66	4.18	-14.49
CCC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C(F)=C1	REAL250004916108	0	36	0.0	-15.90	306.40	5.59	-10.31
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916111	0	37	0.0	-13.66	311.09	6.21	-7.45
CC1=NC=C(C(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004916112	0	29	0.0	-16.34	256.24	0.78	-15.56
O=C([C@H]1C[C@H](N2C=NN=C2)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916113	0	36	0.0	-17.13	300.35	5.90	-11.23
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004916431	0	45	0.0	-40.57	347.43	2.23	-38.34
CCOCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004916575	1	38	0.0	-45.81	330.70	2.96	-42.85
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004916723	0	43	0.0	-54.67	346.48	2.21	-52.46
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004916723	1	43	0.0	-54.69	346.49	2.20	-52.49
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004916796	0	43	0.0	-57.25	350.51	2.34	-54.91
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004917218	1	41	0.0	-44.18	348.74	6.01	-38.17
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917711	1	32	0.0	-61.59	293.34	1.72	-59.87
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004917826	0	37	0.0	-59.14	303.16	1.04	-58.10
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004917826	1	37	0.0	-59.38	302.87	1.19	-58.19
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004917885	0	37	0.0	-74.74	313.43	0.95	-73.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)O1	REAL250004919016	0	39	0.0	-42.12	313.10	2.09	-40.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)O1	REAL250004919232	1	32	0.0	-46.68	293.80	2.72	-43.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)O1	REAL250004919460	0	37	0.0	-45.02	304.41	2.21	-42.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)O1	REAL250004919460	1	37	0.0	-44.86	304.39	2.21	-42.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)O1	REAL250004919577	0	37	0.0	-58.69	314.64	2.13	-56.56
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920167	0	38	0.0	-45.53	316.96	4.73	-40.80
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920167	1	38	0.0	-45.53	316.96	4.73	-40.80
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)C1	REAL250004920364	0	43	0.0	-54.94	333.30	4.02	-50.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)C1	REAL250004920364	1	43	0.0	-54.94	333.30	4.02	-50.92
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)C1	REAL250004920457	0	43	0.0	-57.14	337.43	4.15	-52.99
CCCCCCOCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920468	0	44	0.0	-13.74	350.37	5.28	-8.46
CC1(C)CCN(C(=O)C2=CC=C(Cl)O2)S1(=O)=O	REAL250004920469	0	29	0.0	-15.51	262.74	3.78	-11.73
CN1C=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920470	0	36	0.0	-19.31	303.16	3.07	-16.24
CC1(C)CCN(C(=O)CCC2=CSC=C2)S1(=O)=O	REAL250004920471	0	35	0.0	-12.18	301.26	4.48	-7.70
CC1(C)CCN(C(=O)C2CCOCC2)S1(=O)=O	REAL250004920472	0	36	0.0	-12.42	281.08	1.84	-10.58
CC1(C)CCN(C(=O)C2=CC=C(F)C(F)=C2)S1(=O)=O	REAL250004920473	0	32	0.0	-12.07	270.72	3.92	-8.15
CC1=C(C)SC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920474	0	35	0.0	-14.65	289.11	4.63	-10.02
CC1=CC=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920475	0	36	0.0	-17.82	303.99	4.24	-13.58
CC1(C)CCN(C(=O)C2=CC=CC(C#N)=C2)S1(=O)=O	REAL250004920476	0	33	0.0	-17.73	278.88	4.19	-13.54
CC1(C)CCN(C(=O)CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004920477	0	35	0.0	-13.48	296.29	4.82	-8.66
CC1(C)CCN(C(=O)CC2CCCCC2)S1(=O)=O	REAL250004920478	0	41	0.0	-11.22	309.67	5.01	-6.21
CC1=CC=C(OCC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920479	0	39	0.0	-15.09	320.20	5.34	-9.75
CC1(C)CCN(C(=O)C2=CC(F)=CC(F)=C2)S1(=O)=O	REAL250004920480	0	32	0.0	-13.21	270.84	3.94	-9.27
COC1=CC=CC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920481	0	39	0.0	-15.93	318.24	4.10	-11.83
CC1(C)CCN(C(=O)CN2CCSC2=O)S1(=O)=O	REAL250004920482	0	34	0.0	-20.57	293.82	2.05	-18.52
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)S1	REAL250004920483	0	35	0.0	-14.54	296.03	4.48	-10.06
CC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920484	0	38	0.0	-13.40	311.23	5.42	-7.98
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1F	REAL250004920485	0	35	0.0	-13.95	284.79	4.49	-9.46
COC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=C1C	REAL250004920486	0	39	0.0	-15.52	307.63	3.81	-11.71
COC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920487	0	35	0.0	-16.52	285.12	0.46	-16.06
CC(=O)C1=CN(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920488	0	38	0.0	-27.50	306.67	3.81	-23.69
CC1(C)CCN(C(=O)C2CC3CCC2C3)S1(=O)=O	REAL250004920489	0	39	0.0	-11.00	289.13	4.73	-6.27
CC1(C)CCN(C(=O)C2=CC=CC=C2Cl)S1(=O)=O	REAL250004920490	0	32	0.0	-15.30	278.52	4.42	-10.88
CC1(C)CCN(C(=O)C2=CC=C(F)C=C2)S1(=O)=O	REAL250004920491	0	32	0.0	-13.45	263.75	3.91	-9.54
CC1(C)CCN(C(=O)C2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004920492	0	32	0.0	-13.35	274.07	4.37	-8.98
CC1(C)CCN(C(=O)C2=CC=CN=C2)S1(=O)=O	REAL250004920493	0	31	0.0	-18.11	252.96	1.96	-16.15
CC1(C)CCN(C(=O)CC2=CC=CS2)S1(=O)=O	REAL250004920494	0	32	0.0	-13.00	280.15	3.86	-9.14
CC1(C)CCN(C(=O)C2=CC=C([N+](=O)[O-])C=C2)S1(=O)=O	REAL250004920495	0	34	0.0	-14.12	285.53	4.52	-9.60
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)SC=C1	REAL250004920496	0	32	0.0	-13.86	265.91	3.97	-9.89
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920497	0	32	0.0	-14.37	270.83	4.08	-10.29
CC1(C)CCN(C(=O)C2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004920498	0	32	0.0	-13.61	274.83	4.29	-9.32
CC1(C)CCN(C(=O)C=CC2=CC=CO2)S1(=O)=O	REAL250004920499	0	33	0.0	-17.43	282.14	3.42	-14.01
COC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920500	0	36	0.0	-15.37	286.75	3.16	-12.21
CC1(C)CCN(C(=O)C2=CC=CC=C2F)S1(=O)=O	REAL250004920501	0	32	0.0	-16.75	269.80	4.01	-12.74
CC1(C)CCN(C(=O)C2=CC=CC=C2)S1(=O)=O	REAL250004920502	0	32	0.0	-15.60	258.07	3.80	-11.80
CC1(C)CCN(C(=O)CCC2=CC=CC=C2)S1(=O)=O	REAL250004920503	0	38	0.0	-12.70	311.33	5.55	-7.15
CC1(C)CCN(C(=O)C2CCCCC2)S1(=O)=O	REAL250004920504	0	38	0.0	-11.86	290.37	4.24	-7.62
CC(C)C1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920505	0	41	0.0	-15.05	317.46	5.76	-9.29
CC1(C)CCN(C(=O)C2=CSC=C2)S1(=O)=O	REAL250004920506	0	29	0.0	-14.67	248.67	2.90	-11.77
CC1(C)CCN(C(=O)CCC2=CC=C(F)C=C2)S1(=O)=O	REAL250004920507	0	38	0.0	-12.68	317.62	5.62	-7.06
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CO1	REAL250004920508	0	32	0.0	-15.39	258.68	2.76	-12.63
CC1(C)CCN(C(=O)CC2C=CCC2)S1(=O)=O	REAL250004920509	0	36	0.0	-11.99	285.20	4.26	-7.73
COCC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920510	0	39	0.0	-17.78	313.08	3.53	-14.25
CC1(C)CCN(C(=O)C2=CC3=C(N2)SC=C3)S1(=O)=O	REAL250004920511	0	33	0.0	-16.65	282.46	3.65	-13.00
CN1C=C(Cl)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920512	0	33	0.0	-17.03	280.00	3.88	-13.15
CC(C)=CC1C(C(=O)N2CCC(C)(C)S2(=O)=O)C1(C)C	REAL250004920513	0	45	0.0	-12.93	345.22	6.11	-6.82
CC1=CC=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920514	0	41	0.0	-12.85	332.68	6.22	-6.63
COC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920515	0	36	0.0	-16.29	287.58	3.08	-13.21
COC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920516	0	39	0.0	-14.12	319.33	4.04	-10.08
CC1(C)CCN(C(=O)C2=CC=C3OCOC3=C2)S1(=O)=O	REAL250004920517	0	35	0.0	-17.84	284.13	2.45	-15.39
CC1(C)CCN(C(=O)C2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004920518	0	33	0.0	-14.26	278.15	4.25	-10.01
CC1=CC=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920519	0	35	0.0	-14.98	282.15	4.56	-10.42
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC(C)=C1	REAL250004920520	0	38	0.0	-16.05	300.82	5.14	-10.91
CC1(C)CCN(C(=O)CCC2CCCC2)S1(=O)=O	REAL250004920521	0	41	0.0	-11.29	315.51	5.14	-6.15
CCOC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920522	0	39	0.0	-15.07	308.56	4.08	-10.99
CC1(C)CCN(C(=O)C2=CC=CC(F)=C2)S1(=O)=O	REAL250004920523	0	32	0.0	-13.81	264.51	3.85	-9.96
CC1(C)CCN(C(=O)CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004920524	0	35	0.0	-12.74	296.23	4.81	-7.93
CC1(C)CCN(C(=O)C2=CC=CS2)S1(=O)=O	REAL250004920525	0	29	0.0	-13.86	249.10	3.29	-10.57
CC1(C)CCN(C(=O)C2=CC=C(F)C=C2F)S1(=O)=O	REAL250004920526	0	32	0.0	-13.70	276.35	4.10	-9.60
CC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1C	REAL250004920527	0	41	0.0	-13.79	328.30	5.96	-7.83
CC1=NN(C)C(C)=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920528	0	41	0.0	-17.16	331.81	3.53	-13.63
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C	REAL250004920529	0	35	0.0	-19.21	277.87	2.09	-17.12
CC1=CC(C)=NN1CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920530	0	41	0.0	-16.34	334.82	3.80	-12.54
CCCC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1	REAL250004920531	0	38	0.0	-17.51	309.13	3.07	-14.44
CCCC1=NNC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920531	1	38	0.0	-15.98	305.19	2.98	-13.00
CC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920532	0	34	0.0	-17.48	279.42	3.92	-13.56
CC1(C)CCN(C(=O)C2=C3N=CC=CN3N=C2)S1(=O)=O	REAL250004920533	0	34	0.0	-26.72	281.50	2.77	-23.95
CCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920534	0	38	0.0	-15.33	300.24	5.29	-10.04
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=C1	REAL250004920535	0	38	0.0	-15.13	303.91	5.21	-9.92
CC1(C)CCN(C(=O)CC2=CC=CC=C2F)S1(=O)=O	REAL250004920536	0	35	0.0	-15.33	295.34	4.78	-10.55
CC1=CC=CC=C1OCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920537	0	39	0.0	-15.25	318.87	5.38	-9.87
CC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920538	0	35	0.0	-15.63	279.49	4.45	-11.18
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C	REAL250004920539	0	38	0.0	-16.02	296.46	4.99	-11.03
CC(OC1=CC=CC=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920540	0	39	0.0	-29.56	313.74	4.95	-24.61
COC1=CC=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920541	0	39	0.0	-14.92	319.39	4.04	-10.88
CC1(C)CCN(C(=O)CCC2CCCCC2)S1(=O)=O	REAL250004920542	0	44	0.0	-11.23	332.05	5.71	-5.52
CC1=NC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920543	0	34	0.0	-14.47	283.09	2.76	-11.71
CN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920544	0	32	0.0	-15.56	262.24	1.63	-13.93
CC1(C)CCN(C(=O)C2CC=CCC2)S1(=O)=O	REAL250004920545	0	36	0.0	-23.13	284.25	3.96	-19.17
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)O1	REAL250004920546	0	35	0.0	-15.76	280.34	3.60	-12.16
CC1=CC=CC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920547	0	39	0.0	-14.96	317.12	5.77	-9.19
CC1=CC=CC(OCC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920548	0	39	0.0	-15.29	320.20	5.34	-9.95
CC1(C)CCN(C(=O)C2=CC=C(Cl)S2)S1(=O)=O	REAL250004920549	0	29	0.0	-12.55	266.03	3.91	-8.64
CC1=CC=CC(C=CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920550	0	39	0.0	-14.64	321.03	5.90	-8.74
CC1=CC=CC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920551	0	38	0.0	-13.48	306.68	5.23	-8.25
CC1(C)CCN(C(=O)CN2C=CC=CC2=O)S1(=O)=O	REAL250004920552	0	35	0.0	-22.53	294.09	3.33	-19.20
CC1(C)CCN(C(=O)C2=CC=C3CCCC3=C2)S1(=O)=O	REAL250004920553	0	39	0.0	-15.96	303.52	5.72	-10.24
COCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920554	0	39	0.0	-16.29	312.41	3.58	-12.71
CC1(C)CCN(C(=O)C2=CC=C(C(N)=O)C=C2)S1(=O)=O	REAL250004920555	0	36	0.0	-17.36	291.84	0.63	-16.73
CC1(C)CCN(C(=O)CCC2=CC=CC=C2F)S1(=O)=O	REAL250004920556	0	38	0.0	-14.42	316.78	5.58	-8.84
CC1(C)CCN(C(=O)CSCC#N)S1(=O)=O	REAL250004920557	0	30	0.0	-17.13	273.67	2.85	-14.28
CC1(C)CCN(C(=O)C2=CC3=CC=CC=C3O2)S1(=O)=O	REAL250004920558	0	35	0.0	-19.17	292.52	5.59	-13.58
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920559	0	41	0.0	-12.28	324.77	5.99	-6.29
CN1C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920560	0	33	0.0	-17.66	262.95	3.37	-14.29
CC1(C)CCN(C(=O)C2=CC3=C(CCC3)S2)S1(=O)=O	REAL250004920561	0	36	0.0	-15.10	294.98	5.32	-9.78
CC1=CC=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920562	0	39	0.0	-14.84	321.03	5.91	-8.93
COC(=O)NCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920563	0	33	0.0	-15.25	279.30	-1.18	-16.43
CSC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920564	0	32	0.0	-13.34	265.48	2.88	-10.46
CCSCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920565	0	35	0.0	-12.33	296.01	3.88	-8.45
CCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920566	0	35	0.0	-17.07	289.09	4.78	-12.29
CC1(C)CCN(C(=O)C2=CC=CC(C(N)=O)=C2)S1(=O)=O	REAL250004920567	0	36	0.0	-25.56	292.62	0.60	-24.96
CN1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1=O	REAL250004920568	0	39	0.0	-16.99	307.08	2.25	-14.74
CN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CC1=O	REAL250004920569	0	35	0.0	-17.12	293.98	2.71	-14.41
CCC1=NNC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920570	0	35	0.0	-16.24	283.69	2.20	-14.04
CC1(C)CCN(C(=O)CCC2CCCO2)S1(=O)=O	REAL250004920571	0	39	0.0	-13.56	307.82	2.86	-10.70
CC1(C)CCN(C(=O)C2COCCO2)S1(=O)=O	REAL250004920572	0	34	0.0	-15.25	269.00	1.19	-14.06
CC(F)(F)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920573	0	34	0.0	-13.55	283.92	3.43	-10.12
CC1(C)CCN(C(=O)COC2CCCCC2)S1(=O)=O	REAL250004920574	0	42	0.0	-13.82	326.32	4.78	-9.04
CCOCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920575	0	38	0.0	-12.80	306.83	2.56	-10.24
CC(C)OCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920576	0	38	0.0	-12.58	305.61	2.54	-10.04
COC(=O)N(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920577	0	36	0.0	-17.84	300.05	1.71	-16.13
CC1=CNC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920578	0	33	0.0	-16.88	263.56	2.39	-14.49
CC1(C)CCN(C(=O)C2=NOC3=C2CCCC3)S1(=O)=O	REAL250004920579	0	38	0.0	-19.33	301.92	4.52	-14.81
CC1(C)CCN(C(=O)C2=CC=C([N+](=O)[O-])N2)S1(=O)=O	REAL250004920580	0	32	0.0	-17.50	275.94	4.07	-13.43
CN1N=CC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920581	0	36	0.0	-15.84	302.02	2.86	-12.98
CC1(C)CCN(C(=O)COCC2CC2)S1(=O)=O	REAL250004920582	0	36	0.0	-14.13	296.11	3.70	-10.43
CC(C)(C)C1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1	REAL250004920583	0	41	0.0	-17.10	325.86	3.43	-13.67
CC(C)(C)C1=NNC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920583	1	41	0.0	-15.98	322.57	3.35	-12.63
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920584	0	35	0.0	-15.67	278.71	4.52	-11.15
CC1(C)CCN(C(=O)CC2CCCC2)S1(=O)=O	REAL250004920585	0	38	0.0	-11.37	293.01	4.36	-7.01
CC1(C)CCN(C(=O)CC2=CSC=C2)S1(=O)=O	REAL250004920586	0	32	0.0	-12.63	279.87	3.68	-8.95
CC1(C)CCN(C(=O)C2=CC=CC(CC#N)=C2)S1(=O)=O	REAL250004920587	0	36	0.0	-21.14	300.33	4.95	-16.19
CCCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920588	0	40	0.0	-11.32	315.80	4.87	-6.45
CCOC(=O)NCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920589	0	39	0.0	-15.67	323.30	0.40	-15.27
CC(=O)NCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920590	0	35	0.0	-18.10	290.31	0.08	-18.02
CC1(C)CCN(C(=O)CC2CCCO2)S1(=O)=O	REAL250004920591	0	36	0.0	-14.41	285.94	2.77	-11.64
COCCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920592	0	36	0.0	-13.34	308.00	2.18	-11.16
CCOC1CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920593	0	36	0.0	-13.77	295.56	2.41	-11.36
CC1=NC=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920594	0	33	0.0	-14.83	271.25	2.50	-12.33
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920595	0	32	0.0	-17.18	267.61	4.00	-13.18
C=CCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920596	0	33	0.0	-13.33	287.13	3.67	-9.66
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)OC=C1	REAL250004920597	0	32	0.0	-16.86	263.55	3.88	-12.98
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N1C	REAL250004920598	0	36	0.0	-17.72	281.77	3.82	-13.90
COCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920599	0	36	0.0	-18.93	301.27	3.06	-15.87
CC1(C)CCN(C(=O)C2=CC=C3OCCC3=C2)S1(=O)=O	REAL250004920600	0	37	0.0	-16.10	293.94	3.63	-12.47
CC1(C)CCN(C(=O)C2=NNC(C3CC3)=C2)S1(=O)=O	REAL250004920601	0	36	0.0	-17.32	298.02	3.12	-14.20
CC1(C)CCN(C(=O)C2=CC(C3CC3)=NN2)S1(=O)=O	REAL250004920601	1	36	0.0	-16.21	292.17	2.98	-13.23
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)CC(C)(C)C	REAL250004920602	0	46	0.0	-11.06	335.75	5.30	-5.76
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)N1C	REAL250004920603	0	39	0.0	-19.00	302.26	4.51	-14.49
CC1(C)CCN(C(=O)CCC2=CC=CO2)S1(=O)=O	REAL250004920604	0	35	0.0	-13.79	292.02	3.66	-10.13
CC1(C)CCN(C(=O)CCC2=CC=CS2)S1(=O)=O	REAL250004920605	0	35	0.0	-12.41	301.44	4.64	-7.77
CSC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920606	0	36	0.0	-14.90	297.38	4.86	-10.04
CC1(C)CCN(C(=O)COCC2=CC=CC=C2)S1(=O)=O	REAL250004920607	0	39	0.0	-15.40	324.40	5.17	-10.23
CC1(C)CCN(C(=O)COC2CCCC2)S1(=O)=O	REAL250004920608	0	39	0.0	-13.91	309.38	4.17	-9.74
CCC(=O)NC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920609	0	38	0.0	-22.16	309.36	0.80	-21.36
CC1(C)CCN(C(=O)CCN2C=CC=N2)S1(=O)=O	REAL250004920610	0	35	0.0	-16.18	292.33	2.72	-13.46
CN(CC(=O)N1CCC(C)(C)S1(=O)=O)S(C)(=O)=O	REAL250004920611	0	36	0.0	-21.73	307.55	-0.80	-22.53
CC(=O)N(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920612	0	35	0.0	-15.90	285.88	1.70	-14.20
CC(C)SCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920613	0	35	0.0	-13.27	292.60	3.73	-9.54
CCCCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920614	0	38	0.0	-12.90	317.32	4.69	-8.21
CC1(C)CCN(C(=O)C2=CC(F)=CC=C2F)S1(=O)=O	REAL250004920615	0	32	0.0	-15.67	276.19	4.08	-11.59
CC1=CC(OCC(=O)N2CCC(C)(C)S2(=O)=O)=NO1	REAL250004920616	0	35	0.0	-18.49	298.56	1.64	-16.85
CC1(C)CCN(C(=O)CCN2C=CC=CC2=O)S1(=O)=O	REAL250004920617	0	38	0.0	-22.13	315.09	3.81	-18.32
CC1(C)CCN(C(=O)CCCCNC(N)=O)S1(=O)=O	REAL250004920618	0	40	0.0	-19.12	326.53	-1.14	-20.26
CSCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920619	0	32	0.0	-12.39	274.54	3.00	-9.39
CC(C)(C)SCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920620	0	38	0.0	-13.34	309.20	4.20	-9.14
CC1=NOC(C)=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920621	0	37	0.0	-15.16	307.02	3.52	-11.64
CC(C)(C)C(=O)NCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920622	0	41	0.0	-16.34	327.21	1.46	-14.88
CC1(C)CCN(C(=O)C2=C3NN=CC3=CC=C2)S1(=O)=O	REAL250004920623	0	35	0.0	-17.93	290.71	2.66	-15.27
CC1(C)CCN(C(=O)C2=CC=CC3=CNN=C32)S1(=O)=O	REAL250004920623	1	35	0.0	-25.59	290.85	2.74	-22.85
CC1(C)CCN(C(=O)C2CC2(Cl)Cl)S1(=O)=O	REAL250004920624	0	29	0.0	-12.41	273.37	3.51	-8.90
CCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920625	0	35	0.0	-14.13	292.34	4.87	-9.26
CCN1C(C)=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004920626	0	42	0.0	-18.76	323.77	5.39	-13.37
CC1(C)CCN(C(=O)C2=CC=CC([N+](=O)[O-])=C2)S1(=O)=O	REAL250004920627	0	34	0.0	-20.63	286.21	4.53	-16.10
CCCCCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920628	0	46	0.0	-11.35	358.79	6.43	-4.92
COC1=CC=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920629	0	36	0.0	-18.10	292.60	3.35	-14.75
CCCCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920630	0	43	0.0	-11.28	337.30	5.65	-5.63
COC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920631	0	39	0.0	-14.37	313.90	4.94	-9.43
CC1(C)CCN(C(=O)CCCC2=CC=CC=C2)S1(=O)=O	REAL250004920632	0	41	0.0	-12.81	332.83	6.33	-6.48
CC(C)C1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1	REAL250004920633	0	38	0.0	-17.21	306.60	2.93	-14.28
CC(C)C1=NNC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920633	1	38	0.0	-15.94	302.53	2.75	-13.19
CC1(C)CCN(C(=O)C2=CN3C=CC=CC3=N2)S1(=O)=O	REAL250004920634	0	35	0.0	-23.41	291.63	5.44	-17.97
CCCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920635	0	35	0.0	-13.09	295.82	3.91	-9.18
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C1CC1	REAL250004920636	0	36	0.0	-13.58	287.33	4.45	-9.13
COC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=N1	REAL250004920637	0	35	0.0	-17.60	284.99	0.56	-17.04
CC1(C)CCN(C(=O)C2=CC=NC(Cl)=C2)S1(=O)=O	REAL250004920638	0	31	0.0	-12.87	269.66	2.50	-10.37
CC1(C)CCN(C(=O)C2=CNC(C(N)=O)=C2)S1(=O)=O	REAL250004920639	0	34	0.0	-25.80	281.32	-1.48	-27.28
CC1(C)CCN(C(=O)C2=CC=CC3=C2OCO3)S1(=O)=O	REAL250004920640	0	35	0.0	-18.58	290.36	2.68	-15.90
CC1(C)CCN(C(=O)C=C(C2CC2)C2CC2)S1(=O)=O	REAL250004920641	0	40	0.0	-13.29	310.07	5.60	-7.69
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920642	0	39	0.0	-14.34	319.53	6.02	-8.32
CC1(C)CCN(C(=O)C=C2CCCC2)S1(=O)=O	REAL250004920643	0	36	0.0	-13.54	285.15	4.31	-9.23
CC1=NN(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920644	0	35	0.0	-15.82	279.91	2.26	-13.56
CCOC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920645	0	39	0.0	-18.84	309.36	4.02	-14.82
CN1C=C(CCC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920646	0	38	0.0	-15.99	314.15	3.33	-12.66
CC1(C)CCN(C(=O)C2=C(Cl)N=CS2)S1(=O)=O	REAL250004920647	0	28	0.0	-14.25	258.16	1.85	-12.40
CC1(C)CCN(C(=O)CCC2=NC=CS2)S1(=O)=O	REAL250004920648	0	34	0.0	-14.01	296.13	2.66	-11.35
CC(C)CCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920649	0	41	0.0	-12.84	334.89	5.20	-7.64
CCOC(CC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920650	0	38	0.0	-13.22	296.25	3.59	-9.63
CC(C)COC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920651	0	41	0.0	-27.96	323.28	3.97	-23.99
CCCC(C)=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920652	0	38	0.0	-13.12	302.43	4.57	-8.55
CC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920653	0	35	0.0	-13.40	302.00	4.65	-8.75
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)SC=C1	REAL250004920654	0	35	0.0	-13.68	286.41	4.69	-8.99
CC1(C)CCN(C(=O)CS(C)(=O)=O)S1(=O)=O	REAL250004920655	0	31	0.0	-22.97	271.33	-1.22	-24.19
CC(OCC1CC1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920656	0	39	0.0	-13.67	310.89	4.43	-9.24
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1CC1	REAL250004920657	0	38	0.0	-11.23	297.79	4.57	-6.66
CC1CCCCC1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920658	0	44	0.0	-11.13	326.66	5.47	-5.66
CC1(C)CCN(C(=O)CC(C2CC2)C2CC2)S1(=O)=O	REAL250004920659	0	42	0.0	-10.82	328.36	6.03	-4.79
CCC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920660	0	34	0.0	-13.99	287.57	2.89	-11.10
C=CCCOCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920661	0	36	0.0	-13.82	298.68	3.50	-10.32
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(=O)N1	REAL250004920662	0	35	0.0	-27.23	294.12	1.43	-25.80
COCCOCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920663	0	39	0.0	-14.73	318.96	1.06	-13.67
CC1(C)CCN(C(=O)C2CNC(=O)C2)S1(=O)=O	REAL250004920664	0	33	0.0	-14.89	263.83	-0.51	-15.40
CC(C)CCOCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920665	0	41	0.0	-13.68	324.94	4.23	-9.45
COCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920666	0	38	0.0	-12.51	306.47	2.38	-10.13
C=CCCOC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920667	0	39	0.0	-27.65	315.98	3.84	-23.81
CC1(C)CCN(C(=O)C2=CC=C3COCC3=C2)S1(=O)=O	REAL250004920668	0	37	0.0	-16.27	293.98	3.11	-13.16
CC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920669	0	31	0.0	-14.26	266.13	2.15	-12.11
CC1(C)CCN(C(=O)C=CC2=CSC=N2)S1(=O)=O	REAL250004920670	0	32	0.0	-19.17	285.92	2.42	-16.75
CN1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920671	0	32	0.0	-15.25	257.21	1.68	-13.57
CC1(C)CCN(C(=O)C2=CC=C(C(N)=O)N=C2)S1(=O)=O	REAL250004920672	0	35	0.0	-16.55	289.89	-1.20	-17.75
CN1C=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920673	0	35	0.0	-16.31	292.73	2.54	-13.77
CCN1N=C(C)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920674	0	38	0.0	-15.79	301.41	3.12	-12.67
CC1=CC=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920675	0	38	0.0	-13.57	311.32	5.41	-8.16
CC1(C)CCN(C(=O)C2CCCCCC2)S1(=O)=O	REAL250004920676	0	41	0.0	-11.30	300.69	4.69	-6.61
CC1(C)CCN(C(=O)CC2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004920677	0	36	0.0	-14.19	310.68	5.13	-9.06
CC1(C)CCN(C(=O)C2=CC=CC(F)=C2F)S1(=O)=O	REAL250004920678	0	32	0.0	-17.08	276.25	4.10	-12.98
CC1CCCC(CC(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920679	0	44	0.0	-11.09	330.61	5.62	-5.47
CCCC(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920680	0	40	0.0	-11.12	307.76	4.53	-6.59
CCSC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004920681	0	41	0.0	-12.89	317.29	5.10	-7.79
CC(C)CC(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920682	0	43	0.0	-11.05	324.91	5.04	-6.01
CC1=CC=C(F)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920683	0	35	0.0	-16.70	291.19	4.68	-12.02
CC1(C)CCN(C(=O)CCN2CCCC2=O)S1(=O)=O	REAL250004920684	0	39	0.0	-19.41	315.86	2.81	-16.60
CC1=CC=C(C)C(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920685	0	41	0.0	-13.62	328.11	5.89	-7.73
CC1(C)CCN(C(=O)C2CCCOC2)S1(=O)=O	REAL250004920686	0	36	0.0	-12.96	279.57	1.89	-11.07
CC1(C)CCN(C(=O)C2=CSC=N2)S1(=O)=O	REAL250004920687	0	28	0.0	-17.10	248.15	2.06	-15.04
CC1(C)CCN(C(=O)CC2CC3CCC2C3)S1(=O)=O	REAL250004920688	0	42	0.0	-11.39	314.63	5.30	-6.09
CC1(C)CCN(C(=O)CCCN2C=CC=N2)S1(=O)=O	REAL250004920689	0	38	0.0	-16.90	313.77	3.51	-13.39
CCOCCOC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920690	0	42	0.0	-31.68	337.15	2.71	-28.97
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=CO1	REAL250004920691	0	31	0.0	-17.61	258.24	0.81	-16.80
CC1=CC=C(C(C)C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920692	0	41	0.0	-12.46	325.77	5.89	-6.57
CN1C=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C1=O	REAL250004920693	0	35	0.0	-28.64	293.67	2.68	-25.96
CC1(C)CCN(C(=O)C2CCC3=CC=CC=C32)S1(=O)=O	REAL250004920694	0	39	0.0	-14.51	311.59	5.73	-8.78
COC(=O)NCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920695	0	36	0.0	-15.95	301.44	-0.53	-16.48
CC1=CC=CC=C1CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920696	0	41	0.0	-12.81	326.64	6.01	-6.80
COC(=O)NCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920697	0	39	0.0	-15.83	322.93	0.28	-15.55
CC1(C)CCN(C(=O)CC2=CCCCC2)S1(=O)=O	REAL250004920698	0	39	0.0	-12.19	305.70	4.96	-7.23
CC(C)(C)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920699	0	43	0.0	-11.28	328.03	4.99	-6.29
CCC(CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004920700	0	43	0.0	-11.08	318.01	4.76	-6.32
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=C1F	REAL250004920701	0	35	0.0	-13.50	284.79	4.46	-9.04
CC1(C)CCN(C(=O)COCC2CCCO2)S1(=O)=O	REAL250004920702	0	40	0.0	-17.33	321.52	2.60	-14.73
CC1(C)CCN(C(=O)C2=COC3=CC=CC=C23)S1(=O)=O	REAL250004920703	0	35	0.0	-17.39	286.24	4.30	-13.09
CC1(C)CCN(C(=O)C2COC3=CC=CC=C32)S1(=O)=O	REAL250004920704	0	37	0.0	-13.69	294.40	3.91	-9.78
CC1(C)CCN(C(=O)C=CC2CCOCC2)S1(=O)=O	REAL250004920705	0	40	0.0	-13.76	317.77	3.22	-10.54
CC1(C)CCN(C(=O)CCCS(C)(=O)=O)S1(=O)=O	REAL250004920706	0	37	0.0	-22.98	314.94	0.08	-22.90
CC1=NN(C)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920707	0	35	0.0	-15.86	280.34	2.20	-13.66
CSC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920708	0	33	0.0	-15.00	288.78	4.36	-10.64
CC(CC1=CC=CC=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920709	0	41	0.0	-22.73	325.35	5.73	-17.00
CCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920710	0	35	0.0	-15.36	283.76	2.49	-12.87
COC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920711	0	34	0.0	-15.80	279.27	-1.52	-17.32
CCCCOCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920712	0	38	0.0	-13.84	307.37	3.72	-10.12
CC1(C)CCN(C(=O)C2=CN3C=NN=C3C=C2)S1(=O)=O	REAL250004920713	0	34	0.0	-18.75	289.68	5.16	-13.59
CC1(C)CCN(C(=O)CC2CCOCC2)S1(=O)=O	REAL250004920714	0	39	0.0	-12.09	300.83	2.63	-9.46
CC1(C)CCN(C(=O)CCC2=CSC=N2)S1(=O)=O	REAL250004920715	0	34	0.0	-14.86	295.64	2.57	-12.29
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1F	REAL250004920716	0	38	0.0	-14.71	307.61	5.33	-9.38
CCNC(=O)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920717	0	41	0.0	-18.92	332.40	1.70	-17.22
COC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=C1	REAL250004920718	0	39	0.0	-15.07	311.93	3.82	-11.25
CC1(C)CCN(C(=O)C2CC3=CC=CC=C32)S1(=O)=O	REAL250004920719	0	36	0.0	-14.81	295.55	5.23	-9.58
CC1CCCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920720	0	41	0.0	-11.80	311.14	4.84	-6.96
CC1=NN(C)C=C1CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920721	0	41	0.0	-16.41	334.24	3.85	-12.56
CC1(C)CCN(C(=O)COC2CCOCC2)S1(=O)=O	REAL250004920722	0	40	0.0	-15.02	317.54	2.38	-12.64
CCCCC(CC)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920723	0	46	0.0	-11.04	347.18	5.96	-5.08
CC1(C)CCN(C(=O)C2CCSCC2)S1(=O)=O	REAL250004920724	0	36	0.0	-25.05	292.63	3.79	-21.26
CC(C)N1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920725	0	38	0.0	-19.82	306.98	3.69	-16.13
CC1CCC(CC(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004920726	0	44	0.0	-11.11	323.46	5.40	-5.71
CC(CC1CCCC1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920727	0	44	0.0	-11.14	329.92	5.65	-5.49
CC1(C)CCN(C(=O)CCC2CCCCO2)S1(=O)=O	REAL250004920728	0	42	0.0	-12.87	325.92	3.68	-9.19
CC(OC1CCCC1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920729	0	42	0.0	-28.21	323.72	4.48	-23.73
CC1(C)CCN(C(=O)C2CC3CCC2O3)S1(=O)=O	REAL250004920730	0	37	0.0	-12.32	279.32	2.11	-10.21
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC(F)=C1	REAL250004920731	0	38	0.0	-12.72	310.75	5.29	-7.43
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=NN1C	REAL250004920732	0	34	0.0	-22.48	277.93	1.38	-21.10
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CS1	REAL250004920733	0	35	0.0	-12.33	298.67	4.40	-7.93
CC(C)(C)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920734	0	40	0.0	-11.33	306.53	4.23	-7.10
CC1(C)CCN(C(=O)C2=CC3=C(C=CO3)S2)S1(=O)=O	REAL250004920735	0	32	0.0	-16.94	276.42	3.61	-13.33
CC1=CC=CC(C(C)C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920736	0	41	0.0	-12.54	325.78	5.89	-6.65
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CSC=C1	REAL250004920737	0	35	0.0	-11.45	296.87	4.22	-7.23
CCOC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=N1	REAL250004920738	0	38	0.0	-17.70	306.85	1.50	-16.20
CCCCSCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920739	0	41	0.0	-12.07	339.00	5.46	-6.61
CC1(C)CCN(C(=O)C=CC2CCCCC2)S1(=O)=O	REAL250004920740	0	42	0.0	-12.91	326.78	5.63	-7.28
CSCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920741	0	38	0.0	-12.34	317.54	4.54	-7.80
CC1(C)CCN(C(=O)CC2CCOC2)S1(=O)=O	REAL250004920742	0	36	0.0	-12.82	284.12	1.81	-11.01
CC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004920743	0	41	0.0	-25.24	302.38	4.38	-20.86
CC1(C)CCN(C(=O)C2=C3C=CC=CN3N=C2)S1(=O)=O	REAL250004920744	0	35	0.0	-23.15	284.69	3.59	-19.56
CC1(C)CCN(C(=O)C2CCCCCCC2)S1(=O)=O	REAL250004920745	0	44	0.0	-11.65	310.47	5.08	-6.57
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CO1	REAL250004920746	0	35	0.0	-14.18	289.76	3.45	-10.73
CC1=CC(F)=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920747	0	35	0.0	-16.36	285.82	4.54	-11.82
CC1CCC(CCC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920748	0	42	0.0	-13.73	329.08	3.63	-10.10
CCC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920749	0	40	0.0	-10.74	297.22	4.13	-6.61
CCCCCCC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920750	0	46	0.0	-24.01	354.61	5.92	-18.09
CC1(C)CCN(C(=O)CCC2CCOCC2)S1(=O)=O	REAL250004920751	0	42	0.0	-12.47	323.20	3.33	-9.14
CC1=CC=C(C(C)C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920752	0	38	0.0	-15.00	309.39	4.93	-10.07
CC1(C)CCN(C(=O)CCCC2CCCC2)S1(=O)=O	REAL250004920753	0	44	0.0	-11.31	337.13	5.91	-5.40
CN1N=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C1CC1	REAL250004920754	0	39	0.0	-19.71	317.24	4.31	-15.40
CCCCCC(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920755	0	46	0.0	-11.03	350.76	6.09	-4.94
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCCC1	REAL250004920756	0	41	0.0	-11.50	310.32	4.91	-6.59
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(F)=C1	REAL250004920757	0	35	0.0	-16.36	291.19	4.69	-11.67
CC1=CSC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920758	0	32	0.0	-14.07	272.80	3.58	-10.49
CC1(C)CCN(C(=O)C2=CC=C(C#N)S2)S1(=O)=O	REAL250004920759	0	30	0.0	-14.08	270.58	3.87	-10.21
CC1=CC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920760	0	35	0.0	-17.45	285.42	4.69	-12.76
CC1(C)CCN(C(=O)CCC2CCC2)S1(=O)=O	REAL250004920761	0	38	0.0	-11.41	299.54	4.61	-6.80
C=CCOCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920762	0	39	0.0	-12.97	319.73	3.14	-9.83
CC1(C)CCN(C(=O)C2CC2C2CCCCC2)S1(=O)=O	REAL250004920763	0	45	0.0	-12.17	337.31	6.26	-5.91
CC1(C)CCN(C(=O)CCC(F)(F)F)S1(=O)=O	REAL250004920764	0	31	0.0	-11.66	269.44	2.91	-8.75
CC1(C)CCN(C(=O)CC2CCCCCC2)S1(=O)=O	REAL250004920765	0	44	0.0	-11.02	321.44	5.41	-5.61
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004920766	0	38	0.0	-14.27	311.35	3.05	-11.22
CC1(C)CCN(C(=O)CCC2=COC=C2)S1(=O)=O	REAL250004920767	0	35	0.0	-13.85	292.02	3.49	-10.36
CC1(C)CCN(C(=O)CCC2CCCOC2)S1(=O)=O	REAL250004920768	0	42	0.0	-12.48	323.11	3.34	-9.14
CC1=CC=CN=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920769	0	34	0.0	-18.91	283.81	2.81	-16.10
CC1(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)C1(C)C	REAL250004920770	0	41	0.0	-12.40	309.65	4.70	-7.70
CC1(C)CCN(C(=O)CCC2CCOC2)S1(=O)=O	REAL250004920771	0	39	0.0	-13.03	305.37	2.55	-10.48
CC1(C)CCN(C(=O)C2=CC(C#N)=CS2)S1(=O)=O	REAL250004920772	0	30	0.0	-13.17	269.88	3.70	-9.47
CC(C)C1=NN(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920773	0	41	0.0	-15.70	319.89	3.55	-12.15
CC(C)C1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1C	REAL250004920774	0	41	0.0	-19.52	327.14	4.08	-15.44
COC1=CSC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920775	0	33	0.0	-13.97	279.51	2.62	-11.35
CC(C)CCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920776	0	46	0.0	-11.30	354.86	6.15	-5.15
CC1=CC=C(CCC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920777	0	38	0.0	-14.16	313.93	4.48	-9.68
COC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920778	0	35	0.0	-16.17	279.31	2.66	-13.51
CC1(C)CCN(C(=O)COC2CCOC2)S1(=O)=O	REAL250004920779	0	37	0.0	-14.45	299.85	1.56	-12.89
CC1(C)CCN(C(=O)C2CC23CCCC3)S1(=O)=O	REAL250004920780	0	39	0.0	-12.37	302.49	5.01	-7.36
CC1(C)CCN(C(=O)C2CC(F)(F)C2)S1(=O)=O	REAL250004920781	0	32	0.0	-11.19	266.45	3.28	-7.91
CN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920782	0	33	0.0	-18.10	266.81	3.57	-14.53
CC1(C)CCN(C(=O)CC2CCCCO2)S1(=O)=O	REAL250004920783	0	39	0.0	-13.49	304.02	3.65	-9.84
COCC(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920784	0	38	0.0	-12.39	300.97	2.22	-10.17
CC(C)N1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920785	0	38	0.0	-15.22	299.05	3.25	-11.97
CC1(C)CCN(C(=O)CC2=CC=CN=C2)S1(=O)=O	REAL250004920786	0	34	0.0	-14.50	284.72	2.96	-11.54
CC1(C)CCN(C(=O)C2CCC(C)(C)CC2)S1(=O)=O	REAL250004920787	0	44	0.0	-23.77	326.08	4.98	-18.79
CC1(C)CCN(C(=O)C2CCNC(=O)C2)S1(=O)=O	REAL250004920788	0	36	0.0	-16.91	286.21	0.34	-16.57
CC1=NOC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920789	0	36	0.0	-14.57	302.79	1.14	-13.43
CCC1(C)CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920790	0	38	0.0	-12.23	293.68	4.39	-7.84
CC1(C)CCN(C(=O)C2CC23CCC3)S1(=O)=O	REAL250004920791	0	36	0.0	-12.66	287.66	4.39	-8.27
CC(C)C1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920792	0	40	0.0	-17.35	317.94	5.13	-12.22
CCC(CC)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920793	0	40	0.0	-11.24	304.18	4.41	-6.83
CC1(C)CCN(C(=O)C2=CN=CC(F)=C2)S1(=O)=O	REAL250004920794	0	31	0.0	-14.14	259.31	2.07	-12.07
CCC(=CC(=O)N1CCC(C)(C)S1(=O)=O)CC	REAL250004920795	0	38	0.0	-12.97	299.41	4.53	-8.44
CC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920796	0	34	0.0	-17.81	274.42	2.60	-15.21
CC1CCC(CC(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920797	0	41	0.0	-11.25	314.20	5.00	-6.25
CC1CCC(=CC(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920798	0	39	0.0	-13.18	305.04	4.94	-8.24
CC1(C)CCN(C(=O)C2CCSC2)S1(=O)=O	REAL250004920799	0	33	0.0	-12.31	272.35	3.32	-8.99
CC1(C)CCN(C(=O)CCC2=NN=CN2)S1(=O)=O	REAL250004920800	0	34	0.0	-20.46	285.26	2.95	-17.51
CC1(C)CCN(C(=O)CCC2=NNC=N2)S1(=O)=O	REAL250004920800	1	34	0.0	-18.40	285.87	2.57	-15.83
CC1(C)CCN(C(=O)CC2CCSCC2)S1(=O)=O	REAL250004920801	0	39	0.0	-11.59	309.63	4.70	-6.89
CCOC(CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004920802	0	44	0.0	-12.60	338.61	4.52	-8.08
CC1(C)CCN(C(=O)CN2C=C(C3CC3)N=N2)S1(=O)=O	REAL250004920803	0	38	0.0	-19.56	315.85	2.93	-16.63
CC1=C(C)OC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920804	0	35	0.0	-17.44	287.26	4.63	-12.81
COC(=O)CC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920805	0	37	0.0	-21.57	301.72	2.82	-18.75
C=CCC(CC=C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920806	0	39	0.0	-11.99	311.82	4.85	-7.14
CC1(C)CCN(C(=O)C2=CC=C(C3CC3)S2)S1(=O)=O	REAL250004920807	0	36	0.0	-14.59	300.69	5.59	-9.00
CCC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920808	0	39	0.0	-13.97	301.01	4.04	-9.93
CC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1F	REAL250004920809	0	35	0.0	-16.98	290.11	4.65	-12.33
CCN1N=CC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920810	0	39	0.0	-15.58	323.81	3.74	-11.84
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=C1	REAL250004920811	0	34	0.0	-16.99	279.33	3.99	-13.00
CC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920812	0	35	0.0	-15.21	292.59	3.70	-11.51
CCCC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004920813	0	43	0.0	-11.29	319.73	4.98	-6.31
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC(C)=C1F	REAL250004920814	0	38	0.0	-13.82	304.30	5.17	-8.65
CC(C)N1C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920815	0	39	0.0	-17.25	302.47	4.78	-12.47
COC1=NC=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920816	0	35	0.0	-17.82	290.16	0.77	-17.05
CCOC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920817	0	38	0.0	-13.89	306.85	1.45	-12.44
CN(CC(=O)N1CCC(C)(C)S1(=O)=O)C(=O)C1CC1	REAL250004920818	0	39	0.0	-19.69	318.18	3.30	-16.39
CC1(C)CCN(C(=O)CC2(C)CCCCC2)S1(=O)=O	REAL250004920819	0	44	0.0	-10.81	317.71	5.26	-5.55
CC1(C)CCN(C(=O)C2SCCS2)S1(=O)=O	REAL250004920820	0	31	0.0	-15.69	271.58	3.43	-12.26
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCOCC1	REAL250004920821	0	42	0.0	-24.52	319.70	2.84	-21.68
CC1(C)CCN(C(=O)CC2=CC=CO2)S1(=O)=O	REAL250004920822	0	32	0.0	-14.78	270.68	2.88	-11.90
CC1(C)CCN(C(=O)C2CSCCS2)S1(=O)=O	REAL250004920823	0	34	0.0	-13.32	290.87	3.84	-9.48
CSC(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920824	0	35	0.0	-13.02	290.36	3.54	-9.48
CCCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004920825	0	37	0.0	-21.17	305.26	2.51	-18.66
CC1=CC(F)=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920826	0	35	0.0	-13.02	288.91	4.59	-8.43
CCC(SC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920827	0	35	0.0	-13.26	282.28	3.41	-9.85
CC1(OCC(=O)N2CCC(C)(C)S2(=O)=O)CCC1	REAL250004920828	0	39	0.0	-14.34	307.04	3.91	-10.43
CC1(C)CCN(C(=O)C2CCCCO2)S1(=O)=O	REAL250004920829	0	36	0.0	-14.24	278.12	3.16	-11.08
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)CCC1	REAL250004920830	0	36	0.0	-13.20	285.03	4.24	-8.96
CC1(C)CCN(C(=O)C2=CC=C(C(N)=O)O2)S1(=O)=O	REAL250004920831	0	33	0.0	-15.60	284.26	0.03	-15.57
CC(C)C1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920832	0	40	0.0	-17.94	313.08	3.79	-14.15
CCC(C)OCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920833	0	38	0.0	-13.97	305.41	3.67	-10.30
CC1(C)CCN(C(=O)C2=C3CCCCN3N=C2)S1(=O)=O	REAL250004920834	0	39	0.0	-18.97	301.51	3.25	-15.72
CC1=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)S1	REAL250004920835	0	34	0.0	-17.10	287.14	3.54	-13.56
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)SC=N1	REAL250004920836	0	34	0.0	-13.68	282.70	2.75	-10.93
CC(=O)C1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920837	0	37	0.0	-24.22	299.30	4.26	-19.96
CC(=O)C1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920838	0	37	0.0	-16.20	298.58	4.26	-11.94
CC1=CC=NC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920839	0	38	0.0	-16.46	312.32	4.00	-12.46
CC1(C)CCN(C(=O)C2=CC=NC(C3CC3)=C2)S1(=O)=O	REAL250004920840	0	38	0.0	-14.69	302.46	4.13	-10.56
CC1(C)CCN(C(=O)C2CCCCS2)S1(=O)=O	REAL250004920841	0	36	0.0	-13.73	291.08	4.04	-9.69
CC1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920842	0	38	0.0	-11.47	285.04	4.21	-7.26
CCC(C)CCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920843	0	46	0.0	-11.28	351.59	6.03	-5.25
COCCCOCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920844	0	39	0.0	-15.40	319.54	2.01	-13.39
CCCCCC(CC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920845	0	46	0.0	-11.37	349.77	5.98	-5.39
CC1(C)CCN(C(=O)C2=CC=CC(Cl)=N2)S1(=O)=O	REAL250004920846	0	31	0.0	-17.41	274.78	3.76	-13.65
CC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CCC1=O	REAL250004920847	0	40	0.0	-29.76	311.86	3.63	-26.13
CC1(C)CCN(C(=O)C2=NN(C(F)F)C=C2)S1(=O)=O	REAL250004920848	0	32	0.0	-16.32	280.34	2.53	-13.79
CC(C)(C)OCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920849	0	38	0.0	-14.21	298.68	3.27	-10.94
CC1(C)CCN(C(=O)C(F)CC2=CC=CC=C2)S1(=O)=O	REAL250004920850	0	38	0.0	-14.33	316.65	5.53	-8.80
COCCCC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920851	0	41	0.0	-24.09	323.79	2.64	-21.45
CN(CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920852	0	40	0.0	-14.14	320.48	4.95	-9.19
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC(=O)N1	REAL250004920853	0	35	0.0	-21.62	295.89	1.42	-20.20
CCCC(CCC)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920854	0	46	0.0	-11.02	343.35	5.82	-5.20
CC1(C)CCN(C(=O)CCCC(F)(F)F)S1(=O)=O	REAL250004920855	0	34	0.0	-12.73	290.94	3.69	-9.04
CCCC(=CC(=O)N1CCC(C)(C)S1(=O)=O)CCC	REAL250004920856	0	44	0.0	-12.78	342.41	6.08	-6.70
CC1CC(=O)CCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920857	0	40	0.0	-13.15	310.46	3.83	-9.32
CC1(C)CCN(C(=O)C=C2CCSCC2)S1(=O)=O	REAL250004920858	0	37	0.0	-12.69	300.75	4.50	-8.19
CSC(C)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920859	0	38	0.0	-13.13	312.28	4.30	-8.83
C#CCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920860	0	36	0.0	-12.68	300.08	4.61	-8.07
CC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=N1	REAL250004920861	0	36	0.0	-15.43	294.18	2.45	-12.98
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)OC=N1	REAL250004920862	0	31	0.0	-16.45	258.44	0.51	-15.94
CC1=NC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920863	0	34	0.0	-17.03	280.45	1.25	-15.78
CN1C=NN(CC(=O)N2CCC(C)(C)S2(=O)=O)C1=O	REAL250004920864	0	35	0.0	-24.68	298.52	3.16	-21.52
CC1=CC=CC(C)=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920865	0	41	0.0	-13.63	323.97	5.76	-7.87
CCC1=NN(C)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920866	0	38	0.0	-15.82	301.86	2.96	-12.86
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C(C)C	REAL250004920867	0	41	0.0	-18.82	320.03	3.63	-15.19
COCC(=O)N(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920868	0	39	0.0	-22.38	320.42	1.96	-20.42
CC1(C)CCN(C(=O)CCC2=CC=CN=C2)S1(=O)=O	REAL250004920869	0	37	0.0	-14.13	306.12	3.77	-10.36
CC1(C)CCN(C(=O)C2CCCC(C)(C)C2)S1(=O)=O	REAL250004920870	0	44	0.0	-24.19	326.59	4.96	-19.23
CC1(C)CCN(C(=O)C2=CC3=CN=CN3C=C2)S1(=O)=O	REAL250004920871	0	35	0.0	-18.10	296.60	5.36	-12.74
COC(=O)N[C@@H](C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920872	0	36	0.0	-22.77	299.96	-0.53	-23.30
CC(C(=O)N1CCC(C)(C)S1(=O)=O)=C1CCCC1	REAL250004920873	0	39	0.0	-12.97	304.25	4.85	-8.12
CC1(C)CCN(C(=O)CCC2=CC=NC=C2)S1(=O)=O	REAL250004920874	0	37	0.0	-13.86	306.21	3.78	-10.08
CC1(C)CCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004920875	0	37	0.0	-15.47	305.52	3.77	-11.70
C#CCOCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920876	0	34	0.0	-14.28	291.12	2.34	-11.94
C=C(C)C(CC(=O)N1CCC(C)(C)S1(=O)=O)OCC	REAL250004920877	0	42	0.0	-12.80	337.72	4.52	-8.28
CCC(CC)C(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920878	0	43	0.0	-10.43	311.00	4.78	-5.65
CC1=C(CCC(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C	REAL250004920879	0	41	0.0	-16.12	331.55	3.73	-12.39
CC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CCO1	REAL250004920880	0	39	0.0	-26.16	304.19	2.44	-23.72
CC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920881	0	38	0.0	-11.93	293.25	4.19	-7.74
CC1=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C	REAL250004920882	0	39	0.0	-19.16	321.24	3.51	-15.65
CCC1=CC=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920883	0	39	0.0	-17.75	325.48	5.02	-12.73
CC1(C)CCN(C(=O)C2=CC=[N+]([O-])C=C2)S1(=O)=O	REAL250004920884	0	32	0.0	-21.17	264.70	2.48	-18.69
CN(C)C1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=N1	REAL250004920885	0	39	0.0	-15.87	307.08	3.66	-12.21
CC1(C)CCN(C(=O)C2=CC=C3N=CNC3=N2)S1(=O)=O	REAL250004920886	0	34	0.0	-19.93	283.42	4.02	-15.91
CC1(C)CCN(C(=O)C2=CC=C3N=CN=C3N2)S1(=O)=O	REAL250004920886	1	34	0.0	-19.04	291.36	2.71	-16.33
CC1(C)CCN(C(=O)C2=CC3=NNN=C3N=C2)S1(=O)=O	REAL250004920887	0	33	0.0	-17.38	272.87	0.37	-17.01
CC1(C)CCN(C(=O)C2=CN=CN=C2)S1(=O)=O	REAL250004920888	0	30	0.0	-15.43	247.19	1.80	-13.63
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CC#CCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920894	0	36	0.0	-13.58	300.41	4.78	-8.80
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CC1(C)CCN(C(=O)C2C=CCCC2)S1(=O)=O	REAL250004920897	0	36	0.0	-12.75	281.20	4.17	-8.58
CC1(C)CCN(C(=O)CN2CCOCC2)S1(=O)=O	REAL250004920898	0	38	0.0	-13.09	296.44	-0.32	-13.41
CCC(C(=O)N1CCC(C)(C)S1(=O)=O)N(CC)CC	REAL250004920899	1	45	0.0	-11.97	320.68	2.41	-9.56
CC1(C)CCN(C(=O)C2=COC(C(N)=O)=C2)S1(=O)=O	REAL250004920900	0	33	0.0	-21.51	278.68	-1.24	-22.75
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CC1(C)CCN(C(=O)C2=CC=C3C=CNC3=N2)S1(=O)=O	REAL250004920902	0	35	0.0	-19.79	289.06	4.42	-15.37
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CN1CCOCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920905	0	38	0.0	-14.11	291.65	-0.52	-14.63
C#CCCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920906	0	39	0.0	-13.01	321.58	5.39	-7.62
CC1CC(C)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920907	0	44	0.0	-23.87	326.76	5.04	-18.83
CC1(C)CCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920908	0	41	0.0	-11.78	311.65	4.70	-7.08
CCCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920909	0	38	0.0	-18.19	305.12	3.25	-14.94
COC(C)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920910	0	38	0.0	-12.90	304.52	2.37	-10.53
C[C@H](C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920911	0	38	0.0	-12.52	304.33	5.24	-7.28
C[C@@H](C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920912	0	38	0.0	-12.34	303.36	5.22	-7.12
CCC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CCO1	REAL250004920913	0	42	0.0	-12.20	323.13	3.41	-8.79
CC(C)CN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920914	0	41	0.0	-14.56	320.68	4.03	-10.53
CCC(C)C(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920915	0	40	0.0	-24.40	304.77	3.95	-20.45
CC(C)OCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920916	0	41	0.0	-12.76	327.10	3.31	-9.45
CC1(C)CCN(C(=O)C2=NN3CCCOC3=C2)S1(=O)=O	REAL250004920917	0	37	0.0	-20.11	300.11	1.41	-18.70
CC1(C)CCN(C(=O)C2CC3=CC=CC=C3C2)S1(=O)=O	REAL250004920918	0	39	0.0	-12.48	305.53	5.90	-6.58
COC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CCC1	REAL250004920919	0	39	0.0	-13.27	303.00	2.65	-10.62
CC1OCCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920920	0	39	0.0	-23.08	301.86	2.31	-20.77
CC(=O)C(C)(C)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920921	0	42	0.0	-16.64	325.52	3.96	-12.68
CC1(C)CCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004920922	0	37	0.0	-15.47	305.52	3.77	-11.70
CC1(C)CCN(C(=O)C2=CC(Cl)=CS2)S1(=O)=O	REAL250004920923	0	29	0.0	-11.90	265.90	3.80	-8.10
CC1(C)CCN(C(=O)CCC2=CC=NC=N2)S1(=O)=O	REAL250004920924	0	36	0.0	-15.61	300.43	3.57	-12.04
CC1(C)CCN(C(=O)C2=CSC(Cl)=C2)S1(=O)=O	REAL250004920925	0	29	0.0	-12.45	265.72	3.53	-8.92
COC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004920926	0	42	0.0	-13.07	314.28	3.17	-9.90
CCN1C=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920927	0	38	0.0	-16.19	314.27	3.40	-12.79
CC(C)N1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920928	0	38	0.0	-17.92	302.33	2.97	-14.95
CCC1=CC=CC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920929	0	41	0.0	-13.39	325.54	5.88	-7.51
CC1(C)CCN(C(=O)C=CC2=CC=CN2)S1(=O)=O	REAL250004920930	0	34	0.0	-15.31	284.53	3.14	-12.17
CC(=O)N1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920931	0	36	0.0	-15.83	293.27	1.58	-14.25
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CO1	REAL250004920932	0	32	0.0	-15.65	262.35	2.78	-12.87
CC1(C)CCN(C(=O)CC2=NNC=C2)S1(=O)=O	REAL250004920933	0	32	0.0	-17.67	269.01	1.19	-16.48
CC1(C)CCN(C(=O)CC2=CC=NN2)S1(=O)=O	REAL250004920933	1	32	0.0	-14.50	269.78	1.06	-13.44
CC[C@H]1CC[C@H](C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004920934	0	44	0.0	-11.58	329.38	5.47	-6.11
CC(C)C1(C)CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920935	0	41	0.0	-12.11	313.07	4.89	-7.22
COC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1C	REAL250004920936	0	36	0.0	-19.72	290.61	0.67	-19.05
CC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CO1	REAL250004920937	0	36	0.0	-12.55	277.60	2.06	-10.49
CC(C)C(F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920938	0	34	0.0	-12.60	271.12	3.15	-9.45
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CC1(C)CCN(C(=O)C2=CCCCCC2)S1(=O)=O	REAL250004920940	0	39	0.0	-12.81	300.58	4.69	-8.12
CC1(C)CCN(C(=O)CC2=COC=C2)S1(=O)=O	REAL250004920941	0	32	0.0	-14.32	270.62	2.71	-11.61
CC1(C)CCN(C(=O)CCN2C=CN=N2)S1(=O)=O	REAL250004920942	0	34	0.0	-18.71	286.08	1.48	-17.23
CN1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1=O	REAL250004920943	0	36	0.0	-24.96	292.92	1.43	-23.53
CC1(C)CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920944	0	41	0.0	-11.38	303.15	4.62	-6.76
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CC1(C)CCN(C(=O)C2(F)CCCC2)S1(=O)=O	REAL250004920949	0	35	0.0	-12.55	269.29	3.88	-8.67
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CC1(C)CCN(C(=O)CC2C=CCCC2)S1(=O)=O	REAL250004920952	0	39	0.0	-11.96	301.99	4.88	-7.08
CC(=O)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920953	0	36	0.0	-17.42	296.00	3.22	-14.20
CC1CCCC1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920954	0	41	0.0	-11.16	307.37	4.79	-6.37
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920955	0	38	0.0	-25.76	305.76	5.09	-20.67
CC1(C)CCN(C(=O)C2=CC=NC=N2)S1(=O)=O	REAL250004920956	0	30	0.0	-15.60	253.02	3.15	-12.45
CCOC1=CN=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920957	0	37	0.0	-14.04	306.65	0.88	-13.16
CC1=CC(C)=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920958	0	37	0.0	-17.21	300.95	4.61	-12.60
CC1(C)CCN(C(=O)C2CCC(F)C2)S1(=O)=O	REAL250004920959	0	35	0.0	-12.12	278.55	3.71	-8.41
CC1=C(C#N)C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920960	0	36	0.0	-14.29	300.98	4.76	-9.53
CC1(C)CCN(C(=O)C2CCCC(F)(F)C2)S1(=O)=O	REAL250004920961	0	38	0.0	-13.74	299.93	4.43	-9.31
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C#N	REAL250004920962	0	36	0.0	-17.59	298.07	4.67	-12.92
CC1CC(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920963	0	39	0.0	-14.19	295.79	3.82	-10.37
CC1(C)CCN(C(=O)COC2=CSC=C2)S1(=O)=O	REAL250004920964	0	33	0.0	-14.68	289.66	3.65	-11.03
CC1(C)CCN(C(=O)[C@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004920965	0	32	0.0	-14.55	274.82	3.40	-11.15
CCCCC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920966	0	40	0.0	-24.05	311.61	4.35	-19.70
CN1N=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920967	0	31	0.0	-16.77	252.52	0.20	-16.57
CC1(C)CCN(C(=O)C2CCCOCC2)S1(=O)=O	REAL250004920968	0	39	0.0	-24.95	295.92	2.14	-22.81
COC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920969	0	38	0.0	-13.18	292.33	3.02	-10.16
CC1(C)CCN(C(=O)C2=NC=CS2)S1(=O)=O	REAL250004920970	0	28	0.0	-16.70	249.44	2.10	-14.60
CC1=C(C)SC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920971	0	34	0.0	-17.76	284.73	2.66	-15.10
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C(C#N)O1	REAL250004920972	0	33	0.0	-13.78	279.44	3.25	-10.53
CC1(C)CCN(C(=O)CC2CCC(F)(F)C2)S1(=O)=O	REAL250004920973	0	38	0.0	-11.92	306.26	4.58	-7.34
CC(C)(C#N)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920974	0	35	0.0	-12.54	282.28	3.26	-9.28
CC1(C)CCN(C(=O)C2CCC(F)(F)C2)S1(=O)=O	REAL250004920975	0	35	0.0	-12.75	285.55	3.76	-8.99
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CO1	REAL250004920976	0	35	0.0	-15.17	280.12	3.53	-11.64
CC1(C)CCN(C(=O)C2=COC(C3CCC3)=N2)S1(=O)=O	REAL250004920977	0	38	0.0	-17.29	310.14	2.77	-14.52
CC1(C)CCN(C(=O)CC2CCCOC2)S1(=O)=O	REAL250004920978	0	39	0.0	-12.70	300.72	2.65	-10.05
CC1(C)CCN(C(=O)CCC2=CN=CC=N2)S1(=O)=O	REAL250004920979	0	36	0.0	-15.56	300.25	1.91	-13.65
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CN1C	REAL250004920980	0	36	0.0	-18.50	282.85	4.05	-14.45
CC1COCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920981	0	39	0.0	-11.63	290.18	2.31	-9.32
CC1(C)CCN(C(=O)C2CC3CCCC(C3)C2)S1(=O)=O	REAL250004920982	0	45	0.0	-24.26	323.89	5.34	-18.92
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NS1	REAL250004920983	0	31	0.0	-16.41	269.38	3.00	-13.41
CCC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920984	0	37	0.0	-17.35	295.90	3.37	-13.98
CC1(C)CCN(C(=O)C2=CC=C(Cl)N=C2)S1(=O)=O	REAL250004920985	0	31	0.0	-16.32	269.83	2.38	-13.94
CN(C)C1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920986	0	40	0.0	-16.34	309.60	4.17	-12.17
CC1(C)CCN(C(=O)C2=COC(C3CC3)=N2)S1(=O)=O	REAL250004920987	0	35	0.0	-17.88	293.60	2.27	-15.61
CC(=O)C1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920988	0	34	0.0	-14.70	291.57	3.85	-10.85
CC1=CC(=O)N(CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920989	0	38	0.0	-22.58	315.51	3.99	-18.59
CC1(C)CCN(C(=O)CCOCC(F)F)S1(=O)=O	REAL250004920990	0	35	0.0	-16.49	298.34	2.11	-14.38
CC1C(=O)CCC1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920991	0	40	0.0	-13.26	316.69	4.04	-9.22
CC1(C)CCN(C(=O)C2CC3=CC=C(F)C=C32)S1(=O)=O	REAL250004920992	0	36	0.0	-13.69	294.19	5.53	-8.16
CC1(C)CCN(C(=O)CCC(F)F)S1(=O)=O	REAL250004920993	0	31	0.0	-12.84	263.96	2.80	-10.04
CC1(C)CCN(C(=O)CC2OCCCO2)S1(=O)=O	REAL250004920994	0	37	0.0	-14.72	295.16	2.12	-12.60
CC1(C)CCN(C(=O)CC2OCCO2)S1(=O)=O	REAL250004920995	0	34	0.0	-14.81	277.08	1.20	-13.61
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=N1	REAL250004920996	0	34	0.0	-14.84	274.39	2.69	-12.15
CN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C#N	REAL250004920997	0	33	0.0	-15.74	280.59	1.71	-14.03
CN1C=CC(C=CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920998	0	37	0.0	-18.95	308.26	4.96	-13.99
CCC(C)C(OC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920999	0	41	0.0	-13.09	308.45	3.80	-9.29
COC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921000	0	34	0.0	-13.59	276.22	0.75	-12.84
CC1(C)CCN(C(=O)C[C@H]2CCOC2)S1(=O)=O	REAL250004921001	0	36	0.0	-12.61	284.06	1.89	-10.72
CC1(C)CCN(C(=O)C2=C(Cl)OC=C2)S1(=O)=O	REAL250004921002	0	29	0.0	-14.36	255.19	2.54	-11.82
COC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)N=C1	REAL250004921003	0	38	0.0	-16.36	312.93	2.35	-14.01
CCC(C)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921004	0	40	0.0	-11.31	308.60	4.47	-6.84
CC1(C)CCN(C(=O)C2=C3CCCC3=CO2)S1(=O)=O	REAL250004921005	0	36	0.0	-17.80	291.02	5.11	-12.69
CC1(C)CCN(C(=O)C2=C3CCOCC3=CO2)S1(=O)=O	REAL250004921006	0	37	0.0	-17.87	297.55	3.24	-14.63
CCC1OCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921007	0	39	0.0	-12.49	298.44	2.55	-9.94
CN1C(=O)CCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921008	0	36	0.0	-15.18	284.34	1.83	-13.35
CC(C)(C)CCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921009	0	46	0.0	-11.17	349.53	5.77	-5.40
CC(C)(C)OCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921010	0	44	0.0	-12.72	341.13	3.70	-9.02
CC1(C)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921011	0	38	0.0	-11.29	293.49	4.21	-7.08
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CS1	REAL250004921012	0	32	0.0	-14.82	270.60	3.69	-11.13
CC1=COC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921013	0	35	0.0	-16.85	284.89	4.54	-12.31
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004921014	0	39	0.0	-13.77	317.82	6.04	-7.73
CC1(C)CCN(C(=O)COC(F)F)S1(=O)=O	REAL250004921015	0	29	0.0	-15.10	254.12	1.53	-13.57
CC1(C)CCN(C(=O)C2=C(Cl)C=CS2)S1(=O)=O	REAL250004921016	0	29	0.0	-13.64	262.73	3.80	-9.84
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C(C(C)C)O1	REAL250004921017	0	41	0.0	-15.49	322.83	4.98	-10.51
CCCC1=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=CO1	REAL250004921018	0	37	0.0	-17.04	305.11	2.23	-14.81
CC1(C)CCN(C(=O)C2=COC(CC3CC3)=N2)S1(=O)=O	REAL250004921019	0	38	0.0	-17.00	315.26	3.03	-13.97
CN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921020	0	31	0.0	-16.91	261.97	0.68	-16.23
CC1(C)CCN(C(=O)C2=CN3C=NC=C3C=C2)S1(=O)=O	REAL250004921021	1	35	0.0	-16.64	295.46	5.28	-11.36
CN1N=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1Cl	REAL250004921022	0	32	0.0	-16.36	283.02	2.68	-13.68
CC1(C)CCN(C(=O)C2=CN=C3CCCCN23)S1(=O)=O	REAL250004921023	0	39	0.0	-20.32	300.37	3.89	-16.43
CC1(C)CCN(C(=O)C2=CN(CC3CC3)N=N2)S1(=O)=O	REAL250004921024	0	38	0.0	-21.66	315.15	3.33	-18.33
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CS1	REAL250004921025	0	32	0.0	-14.19	274.14	3.67	-10.52
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1C(C)C	REAL250004921026	0	41	0.0	-20.04	328.55	4.36	-15.68
CN1N=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921027	0	37	0.0	-16.45	308.19	1.71	-14.74
CC1(C)CCN(C(=O)CC2CCC3CC32)S1(=O)=O	REAL250004921028	0	39	0.0	-11.34	301.45	5.04	-6.30
CC1=CC=C(F)C(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921029	0	38	0.0	-15.27	316.71	5.45	-9.82
CC1=CN=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921030	0	40	0.0	-14.05	327.62	4.41	-9.64
CC1(C)CCN(C(=O)CCC2=CN=CN=C2)S1(=O)=O	REAL250004921031	0	36	0.0	-14.20	300.85	3.56	-10.64
CC1(C)CCN(C(=O)C2CC2(F)F)S1(=O)=O	REAL250004921032	0	29	0.0	-14.24	253.36	2.65	-11.59
CC1(C)CCN(C(=O)CCCC(=O)C2CC2)S1(=O)=O	REAL250004921033	0	40	0.0	-16.81	327.18	4.81	-12.00
CC1(C)CCN(C(=O)CSC(F)F)S1(=O)=O	REAL250004921034	0	29	0.0	-13.96	266.01	2.61	-11.35
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921035	0	41	0.0	-12.33	322.08	5.23	-7.10
CC1(C)CCN(C(=O)CCC2CCC(=O)N2)S1(=O)=O	REAL250004921036	0	39	0.0	-17.82	313.59	1.23	-16.59
CC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1C	REAL250004921037	0	44	0.0	-24.02	330.68	5.18	-18.84
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921038	0	37	0.0	-11.74	292.05	2.52	-9.22
CC(C)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921039	0	40	0.0	-11.37	311.87	4.59	-6.78
CCCC1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921040	0	44	0.0	-11.12	327.74	5.85	-5.27
CN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1Cl	REAL250004921041	0	32	0.0	-15.96	275.93	1.96	-14.00
CC(C)(CCC(=O)N1CCC(C)(C)S1(=O)=O)[N+](=O)[O-]	REAL250004921042	0	39	0.0	-14.15	313.18	3.81	-10.34
CC1(C)CCN(C(=O)C2=CSC(C#N)=C2)S1(=O)=O	REAL250004921043	0	30	0.0	-13.02	269.26	3.45	-9.57
CC1(C)CCN(C(=O)C2=NSC=C2)S1(=O)=O	REAL250004921044	0	28	0.0	-16.44	247.47	2.16	-14.28
CCC1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921045	0	41	0.0	-11.59	307.24	4.73	-6.86
C#CCOC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921046	0	34	0.0	-31.15	287.45	3.02	-28.13
CC1(C)CCN(C(=O)C=CC2CCOC2)S1(=O)=O	REAL250004921047	0	37	0.0	-14.05	299.36	2.42	-11.63
CC1(C)CCN(C(=O)C2=NN3CCCC3=C2)S1(=O)=O	REAL250004921048	0	36	0.0	-22.14	290.90	3.19	-18.95
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C(C#N)N1	REAL250004921049	0	34	0.0	-16.38	283.44	2.65	-13.73
CC1(C)CCN(C(=O)C2=C3CCCN3N=C2)S1(=O)=O	REAL250004921050	0	36	0.0	-20.91	285.94	2.39	-18.52
CC1(C)CCN(C(=O)CSC2CC2)S1(=O)=O	REAL250004921051	0	33	0.0	-13.37	284.98	3.91	-9.46
CN1C=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921052	0	38	0.0	-17.70	314.08	3.24	-14.46
CC1=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C	REAL250004921053	0	38	0.0	-16.57	311.00	2.97	-13.60
CC1=CC(C#N)=CN=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921054	0	35	0.0	-16.86	304.80	3.04	-13.82
CC1(C)CCN(C(=O)[C@H]2C[C@@H]2C2CC2)S1(=O)=O	REAL250004921055	0	36	0.0	-12.58	293.52	4.76	-7.82
COC1CCCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921056	0	42	0.0	-26.99	324.58	3.09	-23.90
CCN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921057	0	34	0.0	-16.77	283.77	1.51	-15.26
CNC(=O)NCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921058	0	37	0.0	-18.91	305.46	-1.28	-20.19
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)(F)F	REAL250004921059	0	34	0.0	-31.48	278.04	2.93	-28.55
CCN1N=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921060	0	34	0.0	-16.64	274.13	1.08	-15.56
CCN1N=C(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921061	0	37	0.0	-17.28	302.44	2.10	-15.18
CC1(C)CCN(C(=O)CCN2C=NC=CC2=O)S1(=O)=O	REAL250004921062	0	37	0.0	-20.61	309.99	3.53	-17.08
CC1(C)CCN(C(=O)C(F)=C2CCCC2)S1(=O)=O	REAL250004921063	0	36	0.0	-15.15	286.62	4.47	-10.68
CC1(C)CCN(C(=O)C2CC3CCC2CC3)S1(=O)=O	REAL250004921064	0	42	0.0	-10.64	300.25	5.28	-5.36
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CN1C(C)C	REAL250004921065	0	42	0.0	-17.51	322.87	5.43	-12.08
CC1(C)CCN(C(=O)CC2(C#N)CC2)S1(=O)=O	REAL250004921066	0	33	0.0	-17.25	277.83	3.35	-13.90
CC1=CSC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921067	0	32	0.0	-13.80	270.65	3.95	-9.85
CCCC(OC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921068	0	38	0.0	-13.17	295.89	3.40	-9.77
CN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921069	0	32	0.0	-20.41	267.02	2.33	-18.08
CC1(C)CCN(C(=O)C2=NC=CC=C2Cl)S1(=O)=O	REAL250004921070	0	31	0.0	-17.12	270.36	3.86	-13.26
CC1(C)CCN(C(=O)C2=C(C3CC3)OC=N2)S1(=O)=O	REAL250004921071	0	35	0.0	-17.90	289.92	2.37	-15.53
CC1(C)CCN(C(=O)C2=C(F)C=CS2)S1(=O)=O	REAL250004921072	0	29	0.0	-15.31	254.11	3.35	-11.96
COCC(C)C(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921073	0	41	0.0	-26.66	319.48	2.42	-24.24
CCC[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921074	0	38	0.0	-12.40	304.23	4.71	-7.69
CC1(C)CCN(C(=O)C2=CN=CS2)S1(=O)=O	REAL250004921075	0	28	0.0	-13.58	244.14	1.42	-12.16
CC1(C)CCN(C(=O)C2=C3OCCCN3N=C2)S1(=O)=O	REAL250004921076	0	37	0.0	-21.30	293.81	0.99	-20.31
CC1=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)O1	REAL250004921077	0	34	0.0	-17.77	280.12	1.51	-16.26
CC1(C)CCN(C(=O)CCCC2CC2)S1(=O)=O	REAL250004921078	0	38	0.0	-11.48	304.42	4.87	-6.61
CC1(C)CCN(C(=O)CCC2=NC=CC=N2)S1(=O)=O	REAL250004921079	0	36	0.0	-16.93	301.23	2.75	-14.18
CC1(C)CCN(C(=O)C2=CC3=CN=CC=C3O2)S1(=O)=O	REAL250004921080	0	34	0.0	-17.96	287.43	3.85	-14.11
CC1(C)CCN(C(=O)CCC2=CN=CS2)S1(=O)=O	REAL250004921081	0	34	0.0	-13.55	295.97	2.77	-10.78
CC(C)N1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921082	0	37	0.0	-20.78	302.59	2.26	-18.52
CC(C)(CC(=O)N1CCC(C)(C)S1(=O)=O)C1CC1	REAL250004921083	0	41	0.0	-10.79	306.80	4.90	-5.89
CC1(C)CCN(C(=O)CN2CCCCC2=O)S1(=O)=O	REAL250004921084	0	39	0.0	-19.02	310.30	3.02	-16.00
CCC1=NC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921085	0	37	0.0	-16.73	301.94	2.02	-14.71
CC1(C)CCN(C(=O)C2=C(C3CC3)N=CO2)S1(=O)=O	REAL250004921086	0	35	0.0	-16.91	290.04	2.18	-14.73
CC1(C)CCN(C(=O)C2(F)CCCCC2)S1(=O)=O	REAL250004921087	0	38	0.0	-13.06	288.09	4.38	-8.68
CC1(C)CCN(C(=O)C2=CC=CC(C#N)=N2)S1(=O)=O	REAL250004921088	0	32	0.0	-20.19	278.78	3.62	-16.57
CC1(C)CCN(C(=O)CC2CCCC(=O)N2)S1(=O)=O	REAL250004921089	0	39	0.0	-17.24	307.57	1.37	-15.87
CC1(C)CCN(C(=O)C2CCCSC2)S1(=O)=O	REAL250004921090	0	36	0.0	-21.98	292.64	3.77	-18.21
CC1(C)CCN(C(=O)C2=NN3CCOC3=C2)S1(=O)=O	REAL250004921091	0	34	0.0	-20.65	281.63	0.29	-20.36
C#CC1=CC=CC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921092	0	37	0.0	-16.13	315.05	5.82	-10.31
CC(C)C1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=C1	REAL250004921093	0	40	0.0	-16.26	318.28	5.23	-11.03
CN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921094	0	31	0.0	-21.99	262.23	0.91	-21.08
C[C@H](CC1=CC=CC=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921095	0	41	0.0	-12.60	325.12	5.99	-6.61
CC1(C)CCN(C(=O)C2=CN(CCF)N=C2)S1(=O)=O	REAL250004921096	0	35	0.0	-14.20	290.35	2.63	-11.57
CN1C=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921097	0	32	0.0	-19.71	257.41	3.01	-16.70
CC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921098	0	37	0.0	-14.79	306.33	3.57	-11.22
COC1=CC=CN=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921099	0	38	0.0	-18.67	313.27	2.26	-16.41
CC1(C)CCN(C(=O)C2(F)CCOC2)S1(=O)=O	REAL250004921100	0	33	0.0	-13.17	260.01	1.33	-11.84
CC1(C)CCN(C(=O)C2(CCF)CC2)S1(=O)=O	REAL250004921101	0	35	0.0	-11.58	279.59	4.01	-7.57
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CN1C	REAL250004921102	0	39	0.0	-18.31	304.21	4.75	-13.56
CC1(C)CCN(C(=O)CN2C=C(Cl)C=N2)S1(=O)=O	REAL250004921103	0	32	0.0	-15.42	287.21	2.65	-12.77
CC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CCCC1	REAL250004921104	0	41	0.0	-10.99	307.65	4.83	-6.16
CC1(C)CCN(C(=O)COCC2=CC=NC=C2)S1(=O)=O	REAL250004921105	0	38	0.0	-16.55	319.23	3.41	-13.14
CC1(C)CCN(C(=O)CCCCCC#N)S1(=O)=O	REAL250004921106	0	38	0.0	-17.10	315.15	4.60	-12.50
CC1(C)CCN(C(=O)CC2(C(F)(F)F)CC2)S1(=O)=O	REAL250004921107	0	35	0.0	-12.83	295.26	4.05	-8.78
CCOC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921108	0	39	0.0	-12.86	309.15	2.99	-9.87
CC1(C)CCN(C(=O)COCC2=CC=CN=C2)S1(=O)=O	REAL250004921109	0	38	0.0	-16.89	319.19	3.38	-13.51
CN1C=C([C@@H]2C[C@H]2C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921110	0	39	0.0	-16.92	321.79	3.89	-13.03
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)S1(=O)=O	REAL250004921111	0	38	0.0	-15.08	312.66	4.26	-10.82
CC1(C)CCN(C(=O)CC2CCC(=O)NC2)S1(=O)=O	REAL250004921112	0	39	0.0	-15.58	306.76	1.03	-14.55
CC1(C)CCN(C(=O)COCC2CCCC2)S1(=O)=O	REAL250004921113	0	42	0.0	-13.80	329.81	4.86	-8.94
CC1(C)CCN(C(=O)CC2CC3CCC2O3)S1(=O)=O	REAL250004921114	0	40	0.0	-13.17	308.01	2.92	-10.25
CC1(C)CCN(C(=O)C2=CCC(C)(C)CC2)S1(=O)=O	REAL250004921115	0	42	0.0	-12.44	320.77	5.07	-7.37
CC1CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921116	0	39	0.0	-12.73	305.29	4.75	-7.98
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921117	0	33	0.0	-21.07	274.59	2.40	-18.67
CC1(C)CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)S1(=O)=O	REAL250004921118	0	37	0.0	-13.08	281.55	2.29	-10.79
CC(CC1=CN(C)N=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921119	0	41	0.0	-16.17	330.06	3.72	-12.45
CC(C)CCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921120	0	43	0.0	-11.27	333.37	5.37	-5.90
CC1(C)CCN(C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)S1(=O)=O	REAL250004921121	0	38	0.0	-16.25	287.34	5.28	-10.97
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCC1	REAL250004921122	0	38	0.0	-24.49	293.93	4.06	-20.43
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NC=C1C#N	REAL250004921123	0	35	0.0	-14.64	298.07	4.28	-10.36
CCC(CC(F)F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921124	0	37	0.0	-11.29	295.39	3.88	-7.41
CCC(C)(C)OCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921125	0	41	0.0	-14.19	315.50	3.92	-10.27
CC(C)(C)C1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921126	0	44	0.0	-11.45	326.78	5.28	-6.17
CC1=CN(C)N=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921127	0	35	0.0	-20.35	285.40	3.01	-17.34
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004921128	0	41	0.0	-15.61	330.23	3.85	-11.76
CC1(C)CCN(C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004921129	0	39	0.0	-13.77	317.76	6.02	-7.75
CC1(C)CCN(C(=O)C2=CN=CC(Cl)=C2)S1(=O)=O	REAL250004921130	0	31	0.0	-13.46	269.65	2.50	-10.96
CC1(C)CCN(C(=O)C2=NN3CCCCC3=C2)S1(=O)=O	REAL250004921131	0	39	0.0	-20.10	308.75	3.96	-16.14
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)N(C)N=C1	REAL250004921132	0	35	0.0	-16.10	290.74	2.29	-13.81
COCC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921133	0	41	0.0	-11.69	314.60	2.86	-8.83
CC1(C)CCN(C(=O)C2CCC(F)CC2)S1(=O)=O	REAL250004921134	0	38	0.0	-11.88	296.76	4.31	-7.57
CCC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921135	0	37	0.0	-16.23	294.04	4.88	-11.35
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=C1C	REAL250004921136	0	37	0.0	-17.51	296.57	4.48	-13.03
CC1(C)CCN(C(=O)CC2CC(F)(F)C2)S1(=O)=O	REAL250004921137	0	35	0.0	-12.38	290.97	3.98	-8.40
CC(OC1=CC=CC=N1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921138	0	38	0.0	-28.08	312.92	2.64	-25.44
COC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C	REAL250004921139	0	36	0.0	-18.49	294.61	0.82	-17.67
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])S1(=O)=O	REAL250004921140	0	31	0.0	-14.44	268.88	2.85	-11.59
CC1(C)CCN(C(=O)C2CC3C=CC2C3)S1(=O)=O	REAL250004921141	0	37	0.0	-11.36	281.58	4.65	-6.71
COC(CC(C)C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921142	0	41	0.0	-12.57	311.30	4.17	-8.40
CC1(C)CCN(C(=O)C2SCCCS2)S1(=O)=O	REAL250004921143	0	34	0.0	-15.47	288.79	4.01	-11.46
CC1(C)CCN(C(=O)C2CCC3CC3C2)S1(=O)=O	REAL250004921144	0	39	0.0	-23.88	299.93	4.66	-19.22
CC1=C(F)C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921145	0	35	0.0	-13.70	286.63	4.59	-9.11
CC1(C)CCN(C(=O)C2=CC=C3NC=NC3=C2)S1(=O)=O	REAL250004921146	0	35	0.0	-24.29	283.79	3.40	-20.89
CN1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CCC1=O	REAL250004921147	0	39	0.0	-26.92	308.71	2.10	-24.82
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)N1C=CC=N1	REAL250004921148	0	38	0.0	-15.44	306.76	3.16	-12.28
CC1(C)CCN(C(=O)C(F)=C2CCC2)S1(=O)=O	REAL250004921149	0	33	0.0	-16.20	270.67	3.87	-12.33
CC1CCCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921150	0	41	0.0	-23.76	299.72	4.35	-19.41
C=CCCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921151	0	38	0.0	-20.62	318.11	3.09	-17.53
CC1(C)CCN(C(=O)C2CCCC(F)C2)S1(=O)=O	REAL250004921152	0	38	0.0	-21.91	297.42	4.11	-17.80
COCC1=NOC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921153	0	35	0.0	-14.57	288.48	1.10	-13.47
CC1=C(C)CC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921154	0	42	0.0	-23.09	321.91	5.17	-17.92
CC1(C)CCN(C(=O)C2CC3(CCC3)C2)S1(=O)=O	REAL250004921155	0	39	0.0	-11.30	302.24	4.92	-6.38
COC1=CC=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921156	0	35	0.0	-16.93	287.54	2.67	-14.26
CCN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921157	0	35	0.0	-20.40	288.33	3.19	-17.21
CC1(C)CCN(C(=O)C=CC2CCCC2)S1(=O)=O	REAL250004921158	0	39	0.0	-12.99	308.58	5.00	-7.99
CC1(C)CCN(C(=O)C2CCC(=O)C2)S1(=O)=O	REAL250004921159	0	34	0.0	-13.52	269.26	2.86	-10.66
CC1(C)CCN(C(=O)C2=CN3CCCCC3=C2)S1(=O)=O	REAL250004921160	0	40	0.0	-18.51	308.60	5.21	-13.30
COCC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921161	0	39	0.0	-13.15	313.39	2.82	-10.33
CC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CC1(F)Cl	REAL250004921162	0	35	0.0	-11.42	300.62	4.33	-7.09
CC(C)CN1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921163	0	41	0.0	-14.74	312.95	3.84	-10.90
CC1=NC=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921164	0	39	0.0	-16.00	322.29	3.53	-12.47
CC1(C)CCN(C(=O)C2=NN3CCOCC3=C2)S1(=O)=O	REAL250004921165	0	37	0.0	-20.27	299.66	1.56	-18.71
CN1C=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921166	0	35	0.0	-18.86	291.92	2.50	-16.36
C=CCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921167	0	35	0.0	-21.38	296.57	2.30	-19.08
CC1(C)CCN(C(=O)C2=CN(C3CCC3)N=N2)S1(=O)=O	REAL250004921168	0	38	0.0	-20.49	307.67	2.87	-17.62
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921169	0	44	0.0	-12.24	339.85	5.63	-6.61
CC1=NN(C(C)C)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921170	0	41	0.0	-15.96	320.51	3.61	-12.35
CC1(C)CCN(C(=O)C2=CC=CC(C3CC3)=C2)S1(=O)=O	REAL250004921171	0	39	0.0	-16.33	307.21	5.92	-10.41
COC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921172	0	33	0.0	-15.60	278.58	3.23	-12.37
CN(C)C1=CN=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921173	0	38	0.0	-17.11	307.46	3.10	-14.01
CC1(C)CCN(C(=O)CCCCC#N)S1(=O)=O	REAL250004921174	0	35	0.0	-16.22	293.66	3.82	-12.40
CC(=CC1=CC=NC=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921175	0	38	0.0	-13.79	297.86	3.94	-9.85
CC(=CC1=CC=CC=N1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921176	0	38	0.0	-16.47	314.26	4.92	-11.55
CC(=CC1=CC=CN=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921177	0	38	0.0	-14.75	312.77	3.92	-10.83
CC(=CC1=CC=CO1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921178	0	36	0.0	-15.41	299.66	4.02	-11.39
C[C@H]1CC[C@H](C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921179	0	41	0.0	-11.69	311.15	4.85	-6.84
CC(C)C1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CN1	REAL250004921180	0	39	0.0	-17.37	303.81	3.71	-13.66
CC1(C)CCN(C(=O)C=CC2CCCCCC2)S1(=O)=O	REAL250004921181	0	45	0.0	-12.72	338.74	6.04	-6.68
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2CCC2)S1(=O)=O	REAL250004921182	0	39	0.0	-12.45	310.60	5.25	-7.20
CC1(C)CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)S1(=O)=O	REAL250004921183	0	40	0.0	-10.91	295.34	5.18	-5.73
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)N1C=CN=C1	REAL250004921184	0	38	0.0	-14.56	307.45	4.68	-9.88
CCN1C=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921185	0	38	0.0	-18.61	313.45	3.34	-15.27
CC1(C)CCN(C(=O)[C@]23C[C@H]2COC3)S1(=O)=O	REAL250004921186	0	34	0.0	-12.47	271.73	1.83	-10.64
CC1(C)CCN(C(=O)C2CC2C2CCCC2)S1(=O)=O	REAL250004921187	0	42	0.0	-12.42	320.28	5.59	-6.83
CSCC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921188	0	39	0.0	-12.89	322.75	4.88	-8.01
CC1(C)CCN(C(=O)CC2(C#N)CCCCC2)S1(=O)=O	REAL250004921189	0	42	0.0	-15.92	322.65	4.71	-11.21
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)(C)C	REAL250004921190	0	41	0.0	-13.26	313.65	4.71	-8.55
CN1C=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921191	0	35	0.0	-24.98	300.34	1.78	-23.20
CC1(C)CCN(C(=O)CN2C=C(C3CC3)C=N2)S1(=O)=O	REAL250004921192	0	39	0.0	-16.53	321.44	4.26	-12.27
CC1(C)CCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004921193	0	36	0.0	-12.86	299.75	4.66	-8.20
CC1(C)CCN(C(=O)C2CC3CC3C2)S1(=O)=O	REAL250004921194	0	36	0.0	-12.05	281.68	4.23	-7.82
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CO1	REAL250004921195	0	36	0.0	-15.90	298.99	4.09	-11.81
CC1(C)CCN(C(=O)C2=CC=NN2C(F)F)S1(=O)=O	REAL250004921196	0	32	0.0	-16.85	269.06	1.85	-15.00
CC1=NN(C(C)CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004921197	0	41	0.0	-15.91	328.70	3.76	-12.15
CC1(C)CCN(C(=O)C2CCCC3CC32)S1(=O)=O	REAL250004921198	0	39	0.0	-24.13	298.59	4.66	-19.47
CC1(C)CCN(C(=O)CCCC2=CC=CN=C2)S1(=O)=O	REAL250004921199	0	40	0.0	-14.56	327.61	4.54	-10.02
CC1(C)CCN(C(=O)C2=CC=C(CF)C=C2)S1(=O)=O	REAL250004921200	0	35	0.0	-16.34	285.33	4.67	-11.67
COC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCOC1	REAL250004921201	0	40	0.0	-11.46	300.26	2.95	-8.51
CC1(C)CCN(C(=O)CCC2CC2(F)F)S1(=O)=O	REAL250004921202	0	35	0.0	-13.72	295.02	4.23	-9.49
COCCCOCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921203	0	42	0.0	-13.95	340.50	1.67	-12.28
COCC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921204	0	38	0.0	-18.07	308.08	1.65	-16.42
CC1=C(CC(=O)N2CCC(C)(C)S2(=O)=O)OC=C1	REAL250004921205	0	35	0.0	-15.08	291.22	3.52	-11.56
CC1(C)CCN(C(=O)C2=CN=C3CCCN23)S1(=O)=O	REAL250004921206	0	36	0.0	-22.49	285.74	3.35	-19.14
CC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(N)=N1	REAL250004921207	0	35	0.0	-15.95	287.59	0.80	-15.15
CC1(C)CCN(C(=O)C2=C3CCCCN3C=C2)S1(=O)=O	REAL250004921208	0	40	0.0	-18.45	306.03	5.23	-13.22
CC1(C)CCN(C(=O)C2=CC=C(C3CC3)C=C2)S1(=O)=O	REAL250004921209	0	39	0.0	-15.35	306.54	5.96	-9.39
COC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCCC1	REAL250004921210	0	42	0.0	-26.97	323.35	4.35	-22.62
CC(CC1=CC=CO1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921211	0	38	0.0	-23.56	311.02	4.02	-19.54
CC1(C)CCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921212	0	38	0.0	-12.19	290.94	3.96	-8.23
CC1(C)CCN(C(=O)C2CC3(C2)CCCCC3)S1(=O)=O	REAL250004921213	0	45	0.0	-11.20	333.85	5.97	-5.23
CC[C@@H]1CCO[C@@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921214	0	39	0.0	-14.36	296.10	3.83	-10.53
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1CCCO1	REAL250004921215	0	42	0.0	-13.22	319.92	3.39	-9.83
CC1(C)CCN(C(=O)C2=CN(C3CC3)N=N2)S1(=O)=O	REAL250004921216	0	35	0.0	-21.33	292.02	2.42	-18.91
CC1(C)CCN(C(=O)COCC(F)F)S1(=O)=O	REAL250004921217	0	32	0.0	-18.41	277.39	2.44	-15.97
CC(C)(C)O[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921218	0	42	0.0	-13.79	331.25	3.54	-10.25
CC1(C)CCN(C(=O)C2=NC=CC=C2F)S1(=O)=O	REAL250004921219	0	31	0.0	-18.92	262.37	3.44	-15.48
CC1=COC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921220	0	32	0.0	-15.75	259.87	2.64	-13.11
COCC(OC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921221	0	36	0.0	-14.41	287.17	1.34	-13.07
CC1(C)CCN(C(=O)C2=CN=C3COCCN23)S1(=O)=O	REAL250004921222	0	37	0.0	-19.64	291.60	1.52	-18.12
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CO1	REAL250004921223	0	38	0.0	-13.42	308.64	4.22	-9.20
CC1(C)CCN(C(=O)C2C3CCCCCCC32)S1(=O)=O	REAL250004921224	0	45	0.0	-11.14	323.00	5.75	-5.39
CC1(C)CCN(C(=O)C2=CC3=NN=NN3C=C2)S1(=O)=O	REAL250004921225	0	33	0.0	-18.78	286.32	2.00	-16.78
CC1(C)CCN(C(=O)C2CCC(C3CC3)CC2)S1(=O)=O	REAL250004921226	0	45	0.0	-11.39	339.50	6.38	-5.01
CCCC(OCC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921227	0	41	0.0	-13.19	317.72	4.28	-8.91
COC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921228	0	36	0.0	-13.10	287.22	2.05	-11.05
CCOC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CC1	REAL250004921229	0	39	0.0	-13.51	303.68	4.42	-9.09
CC1(C)CCN(C(=O)C=CC2=CC=CS2)S1(=O)=O	REAL250004921230	0	33	0.0	-15.32	289.66	4.31	-11.01
CC(C)C1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921231	0	41	0.0	-15.96	318.20	5.73	-10.23
CC1(C)CCN(C(=O)C2=CN(C3CC3)N=C2)S1(=O)=O	REAL250004921232	0	36	0.0	-18.46	291.82	3.11	-15.35
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=NC=C1	REAL250004921233	0	40	0.0	-13.27	319.97	4.23	-9.04
CC1(C)CCN(C(=O)CC2=CSC=N2)S1(=O)=O	REAL250004921234	0	31	0.0	-15.67	273.41	1.92	-13.75
CC1(C)CCN(C(=O)[C@@H]2COC(=O)N2)S1(=O)=O	REAL250004921235	0	31	0.0	-15.74	259.22	-1.63	-17.37
CC1(C)CCN(C(=O)C2CCCC3(CC3)C2)S1(=O)=O	REAL250004921236	0	42	0.0	-23.93	323.68	5.35	-18.58
CCCN1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921237	0	38	0.0	-14.92	300.52	3.32	-11.60
CC1=CN=CN1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921238	0	35	0.0	-15.90	290.75	4.24	-11.66
COC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921239	0	39	0.0	-16.00	310.32	3.88	-12.12
CCC1=CNC(=O)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921240	0	38	0.0	-25.66	316.55	2.21	-23.45
CN1N=CC(Cl)=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921241	0	32	0.0	-15.46	286.29	2.13	-13.33
CC1=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=CC(C)=C1	REAL250004921242	0	41	0.0	-13.65	332.74	6.07	-7.58
CCCCC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921243	0	46	0.0	-11.28	341.23	5.75	-5.53
COC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCC1	REAL250004921244	0	39	0.0	-11.89	297.30	4.36	-7.53
CC1(C)CCN(C(=O)[C@H]2[C@@H]3COC[C@@H]32)S1(=O)=O	REAL250004921245	0	34	0.0	-14.36	276.01	1.88	-12.48
CC1(C)CCN(C(=O)[C@H]2C[C@H]3C[C@H]3C2)S1(=O)=O	REAL250004921246	0	36	0.0	-11.30	276.73	4.51	-6.79
CC1(C)CCN(C(=O)C2CCC3(CC3)CC2)S1(=O)=O	REAL250004921247	0	42	0.0	-11.51	320.53	5.61	-5.90
CN1C=C(Cl)C(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921248	0	32	0.0	-19.82	282.10	2.90	-16.92
CC1(C)CCN(C(=O)C2=C(Cl)SC=C2)S1(=O)=O	REAL250004921249	0	29	0.0	-14.04	269.80	3.49	-10.55
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CS1	REAL250004921250	0	36	0.0	-13.88	308.05	5.08	-8.80
CC1(C)CCN(C(=O)C2CC3(CC3)C2)S1(=O)=O	REAL250004921251	0	36	0.0	-11.38	285.58	4.49	-6.89
CN1C=C(CCC(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921252	0	37	0.0	-20.56	308.12	2.02	-18.54
CC1=CC=NN1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921253	0	35	0.0	-16.81	291.90	2.62	-14.19
CC1(C)CCN(C(=O)CC2=CC(C3CC3)=NO2)S1(=O)=O	REAL250004921254	0	38	0.0	-15.32	317.00	4.42	-10.90
CC1(C)CCN(C(=O)C2=CSC=C2Cl)S1(=O)=O	REAL250004921255	0	29	0.0	-14.01	270.02	3.47	-10.54
CCC(CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)(C)C	REAL250004921256	0	46	0.0	-10.79	331.41	5.15	-5.64
CCC1=CC=C(F)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921257	0	38	0.0	-15.30	306.26	5.30	-10.00
CC1(C)CCN(C(=O)C2=CC=C(C(F)F)O2)S1(=O)=O	REAL250004921258	0	32	0.0	-17.59	280.23	4.27	-13.32
CC1(C)CCN(C(=O)C2=C(C(F)F)N=CO2)S1(=O)=O	REAL250004921259	0	31	0.0	-18.29	270.02	0.77	-17.52
CC1(C)CCN(C(=O)C2=CC=NC3=CC=NN32)S1(=O)=O	REAL250004921260	0	34	0.0	-21.43	291.77	2.64	-18.79
CC1(C)CCN(C(=O)C2=CN3CCOCC3=N2)S1(=O)=O	REAL250004921261	0	37	0.0	-20.93	299.37	2.72	-18.21
CC1=NOC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921262	0	31	0.0	-12.99	255.04	2.05	-10.94
CCC1=NOC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921263	0	34	0.0	-12.94	276.31	2.79	-10.15
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CO2)S1(=O)=O	REAL250004921264	0	36	0.0	-14.74	301.83	4.32	-10.42
CC1(C)CCN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)S1(=O)=O	REAL250004921265	0	37	0.0	-23.73	296.70	0.19	-23.54
CCC(NC(C)=O)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921266	0	38	0.0	-22.05	299.95	0.55	-21.50
CC1(C)CCN(C(=O)[C@H]2CCC(=O)O2)S1(=O)=O	REAL250004921267	0	32	0.0	-15.92	261.11	3.20	-12.72
CN1C(=O)OCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921268	0	34	0.0	-15.51	273.58	1.17	-14.34
CC1(C)CCN(C(=O)C2=NC=C3C=CC=CN32)S1(=O)=O	REAL250004921269	0	35	0.0	-23.07	288.57	5.45	-17.62
CC1=CC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004921270	0	35	0.0	-14.38	287.80	4.77	-9.61
CC1OC(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)C1C	REAL250004921271	0	42	0.0	-12.33	312.79	2.98	-9.35
CSC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CO1	REAL250004921272	0	33	0.0	-16.53	284.88	3.18	-13.35
CC1(C)CCN(C(=O)C2=COC(C(F)F)=C2)S1(=O)=O	REAL250004921273	0	32	0.0	-16.28	275.09	3.00	-13.28
CC1(C)CCN(C(=O)C2CC(C3CC3)C2)S1(=O)=O	REAL250004921274	0	39	0.0	-11.56	305.50	5.25	-6.31
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CSC=C2)S1(=O)=O	REAL250004921275	0	36	0.0	-13.21	308.09	5.04	-8.17
CC1C(C(=O)N2CCC(C)(C)S2(=O)=O)C1C1CC1	REAL250004921276	0	39	0.0	-12.56	312.29	5.33	-7.23
CC1(C)CCN(C(=O)C2CCCC23CC3)S1(=O)=O	REAL250004921277	0	39	0.0	-12.55	302.87	4.73	-7.82
COC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921278	0	38	0.0	-16.54	305.75	2.02	-14.52
CC1(C)CCN(C(=O)C2=CC=CN=N2)S1(=O)=O	REAL250004921279	0	30	0.0	-21.06	252.98	1.77	-19.29
CC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)O1	REAL250004921280	0	39	0.0	-11.75	299.63	2.45	-9.30
CC1(C)CCN(C(=O)C2CC3CC2C2CC23)S1(=O)=O	REAL250004921281	0	40	0.0	-10.98	286.76	5.01	-5.97
CCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=N1	REAL250004921282	0	38	0.0	-15.70	302.14	3.06	-12.64
CC1(C)CCN(C(=O)CC2=CC=C(C#N)N=C2)S1(=O)=O	REAL250004921283	0	35	0.0	-15.44	305.70	3.26	-12.18
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C(C)(C)C	REAL250004921284	0	46	0.0	-10.84	322.56	4.88	-5.96
CC1=NN(CC(C)C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004921285	0	41	0.0	-22.63	330.50	3.74	-18.89
CC1=CN=C(F)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921286	0	34	0.0	-17.26	286.10	2.77	-14.49
CC1=CC(F)=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921287	0	34	0.0	-15.34	283.64	2.62	-12.72
CC1(C)CCN(C(=O)C2=COC(C#N)=C2)S1(=O)=O	REAL250004921288	0	30	0.0	-14.71	261.31	2.45	-12.26
CC1(C)CCN(C(=O)C2=CN(C(F)F)N=C2)S1(=O)=O	REAL250004921289	0	32	0.0	-15.75	275.45	1.80	-13.95
CCOCCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921290	0	44	0.0	-12.84	349.83	4.12	-8.72
CC1(C)CCN(C(=O)C2=NC=C3CCCCN32)S1(=O)=O	REAL250004921291	0	39	0.0	-19.98	305.38	4.98	-15.00
CC1=CON=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921292	0	31	0.0	-19.44	259.03	2.49	-16.95
CC1(C)CCN(C(=O)C2=CN3C=CN=C3N=C2)S1(=O)=O	REAL250004921293	0	34	0.0	-20.03	290.99	5.03	-15.00
CC1CC1C1CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921294	0	39	0.0	-12.39	309.50	5.19	-7.20
CCN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921295	0	38	0.0	-19.02	299.46	2.98	-16.04
CC1(C)CCN(C(=O)C2=CN(CC3CC3)N=C2)S1(=O)=O	REAL250004921296	0	39	0.0	-15.16	315.07	4.03	-11.13
CC1(C)CCN(C(=O)C2=CN=C3C=CNC3=C2)S1(=O)=O	REAL250004921297	0	35	0.0	-19.71	283.90	1.92	-17.79
CCC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)N=C1	REAL250004921298	0	40	0.0	-16.07	326.26	4.53	-11.54
CC1(C)CCN(C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)S1(=O)=O	REAL250004921299	0	40	0.0	-13.92	296.05	4.03	-9.89
CN1N=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921300	0	30	0.0	-20.64	256.74	0.23	-20.41
CC1(C)CCN(C(=O)C2=CN=C(C3CC3)O2)S1(=O)=O	REAL250004921301	0	35	0.0	-16.78	293.80	2.33	-14.45
CC1=NC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921302	0	34	0.0	-16.33	287.30	0.35	-15.98
CN1CCC(CC(=O)N2CCC(C)(C)S2(=O)=O)C1=O	REAL250004921303	0	39	0.0	-20.25	309.97	3.72	-16.53
CC1(C)CCN(C(=O)CC2=CC=C(F)C=N2)S1(=O)=O	REAL250004921304	0	34	0.0	-14.97	289.76	3.16	-11.81
CC1=COC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921305	0	32	0.0	-16.46	267.52	3.87	-12.59
CC1(C)CCN(C(=O)C=CC2=CC=CC=C2F)S1(=O)=O	REAL250004921306	0	36	0.0	-15.39	305.10	5.28	-10.11
CC1(C)CCN(C(=O)C=CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004921307	0	36	0.0	-14.00	305.99	5.31	-8.69
CC1(C)CCN(C(=O)C2=CC=CN3N=CC=C23)S1(=O)=O	REAL250004921308	0	35	0.0	-19.40	296.57	3.71	-15.69
CC1(C)CCN(C(=O)CC2CCNC2=O)S1(=O)=O	REAL250004921309	0	36	0.0	-19.74	288.84	1.36	-18.38
CN1C(=O)NCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921310	0	35	0.0	-16.61	284.83	-0.50	-17.11
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)NC=N1	REAL250004921311	0	32	0.0	-15.43	258.44	2.79	-12.64
CN1C=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC1=O	REAL250004921312	0	34	0.0	-19.59	283.16	3.67	-15.92
CC1CN(C)CC(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921313	0	41	0.0	-15.03	314.79	1.30	-13.73
CCCC(CC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921314	0	40	0.0	-11.47	306.77	4.42	-7.05
CC1(C)CCN(C(=O)C2C3(CC3)C23CC3)S1(=O)=O	REAL250004921315	0	37	0.0	-14.02	305.35	5.44	-8.58
CC(C)(CC(=O)N1CCC(C)(C)S1(=O)=O)CC(F)F	REAL250004921316	0	40	0.0	-12.13	307.56	4.37	-7.76
CC1(C)CCN(C(=O)C2CCC=CCC2)S1(=O)=O	REAL250004921317	0	39	0.0	-11.47	295.69	4.67	-6.80
CCN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921318	0	39	0.0	-17.99	303.58	4.89	-13.10
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921319	0	38	0.0	-16.53	305.43	3.99	-12.54
CC1(C)CCN(C(=O)C=CC2=CSC=C2)S1(=O)=O	REAL250004921320	0	33	0.0	-14.44	289.60	4.20	-10.24
CC1(C)CCN(C(=O)C[C@@H]2C[C@H]2C2CC2)S1(=O)=O	REAL250004921321	0	39	0.0	-11.70	314.46	5.53	-6.17
C=CC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921322	0	38	0.0	-10.88	291.66	4.04	-6.84
CC(C)(C)C12CC(C(=O)N3CCC(C)(C)S3(=O)=O)(C1)C2	REAL250004921323	0	45	0.0	-11.89	340.99	6.28	-5.61
CC1COC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921324	0	36	0.0	-13.77	279.57	3.05	-10.72
CC(C)CN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921325	0	41	0.0	-19.29	329.30	4.74	-14.55
CC1(C)COC(CC(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921326	0	42	0.0	-13.77	326.34	3.54	-10.23
CN1C(=O)CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921327	0	39	0.0	-15.52	297.26	2.42	-13.10
C=C1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921328	0	39	0.0	-11.74	303.13	4.68	-7.06
CC1(C)CCN(C(=O)C2CCC=CCCC2)S1(=O)=O	REAL250004921329	0	42	0.0	-11.75	308.59	5.09	-6.66
CN1N=C2CCCC2=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921330	0	39	0.0	-18.02	315.42	3.52	-14.50
CC1(C)CCN(C(=O)C2=CC=NN2C2CC2)S1(=O)=O	REAL250004921331	0	36	0.0	-15.82	289.27	3.32	-12.50
CC1=CN=C(F)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921332	0	34	0.0	-15.78	283.65	2.69	-13.09
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCCO1	REAL250004921333	0	39	0.0	-15.19	302.51	2.47	-12.72
CC1(C)CCN(C(=O)COCC2=CC=CC=N2)S1(=O)=O	REAL250004921334	0	38	0.0	-15.78	317.11	3.47	-12.31
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921335	0	35	0.0	-16.30	292.61	3.65	-12.65
CC1(C)CCN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)S1(=O)=O	REAL250004921336	0	39	0.0	-19.54	308.53	0.26	-19.28
C[C@@H]1CC=CC[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921337	0	39	0.0	-11.95	299.63	4.64	-7.31
C#CCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921338	0	31	0.0	-14.63	280.10	3.63	-11.00
CC(=O)C1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921339	0	36	0.0	-21.39	294.39	2.43	-18.96
CC1(C)CCN(C(=O)C2=NC=CC=N2)S1(=O)=O	REAL250004921340	0	30	0.0	-20.24	253.50	2.58	-17.66
CC1(C)CCN(C(=O)C2C3CCC(=O)C32)S1(=O)=O	REAL250004921341	0	35	0.0	-14.49	273.20	3.34	-11.15
COC1=NN(C)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921342	0	36	0.0	-18.54	294.28	-0.14	-18.68
CCOC1C(C)C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921343	0	39	0.0	-15.07	316.54	3.12	-11.95
CN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N(C)C1=O	REAL250004921344	0	36	0.0	-16.85	289.32	2.58	-14.27
CC1(C)CCN(C(=O)CC2=CON=C2)S1(=O)=O	REAL250004921345	0	31	0.0	-14.55	264.87	2.14	-12.41
CC1(C)CCN(C(=O)CCN2C=NN=N2)S1(=O)=O	REAL250004921346	0	33	0.0	-19.66	280.80	1.89	-17.77
CN1C=NC(C=CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921347	0	36	0.0	-23.51	304.00	4.68	-18.83
CC1(C)CCN(C(=O)CC2CC=CCC2)S1(=O)=O	REAL250004921348	0	39	0.0	-11.47	301.85	4.93	-6.54
CC1(C)CCN(C(=O)CC2CCCC2(F)F)S1(=O)=O	REAL250004921349	0	38	0.0	-13.12	304.08	4.46	-8.66
CC1(C)CCN(C(=O)C2CC[C@@H]3C[C@@H]3CC2)S1(=O)=O	REAL250004921350	0	42	0.0	-11.28	303.92	5.16	-6.12
CC1=CC=C(C#N)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921351	0	36	0.0	-16.55	302.89	4.89	-11.66
CC1=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=NO1	REAL250004921352	0	34	0.0	-17.45	286.08	2.93	-14.52
CC1=NOC(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921353	0	34	0.0	-15.36	286.85	2.93	-12.43
C=CC(CC)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921354	0	38	0.0	-11.10	301.35	4.35	-6.75
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921355	0	39	0.0	-15.56	320.87	3.74	-11.82
CC1(C)CCN(C(=O)C2=CC3=CC=CN3C=N2)S1(=O)=O	REAL250004921356	0	35	0.0	-18.23	289.79	6.63	-11.60
C=CC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CCCCC1	REAL250004921357	0	45	0.0	-11.10	326.26	5.48	-5.62
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921358	0	38	0.0	-15.96	317.79	4.10	-11.86
CC(C)N1C=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921359	0	41	0.0	-18.22	332.12	3.86	-14.36
CC1(C)CCN(C(=O)C2=CN(C3CCC3)N=C2)S1(=O)=O	REAL250004921360	0	39	0.0	-17.79	307.44	3.58	-14.21
CC1(C)CCN(C(=O)C2=CC3=NC=CC=C3O2)S1(=O)=O	REAL250004921361	0	34	0.0	-19.86	287.45	3.75	-16.11
CC1(C)CCN(C(=O)C2=CC=NN2C2CCC2)S1(=O)=O	REAL250004921362	0	39	0.0	-15.52	303.28	3.97	-11.55
CC1(C)CCN(C(=O)C2=CC=CC3=C2OCC3)S1(=O)=O	REAL250004921363	0	37	0.0	-19.21	299.84	3.83	-15.38
CC1=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=NO1	REAL250004921364	0	37	0.0	-16.35	308.19	3.65	-12.70
CC(C)N1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921365	1	43	0.0	-12.09	315.93	2.71	-9.38
CC1(C)CCN(C(=O)C=CC2=CN=CC(F)=C2)S1(=O)=O	REAL250004921366	0	35	0.0	-13.98	300.98	3.53	-10.45
CC[C@@H]1OCC[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921367	0	39	0.0	-12.19	305.05	2.60	-9.59
CC1=CC=CC=C1C(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921368	0	41	0.0	-25.97	320.39	5.44	-20.53
COC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NC=N1	REAL250004921369	0	34	0.0	-14.24	285.30	1.60	-12.64
COC1=NC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921370	0	34	0.0	-19.78	285.11	0.42	-19.36
CC1(C)CCN(C(=O)[C@@H]2CSCC(=O)N2)S1(=O)=O	REAL250004921371	0	34	0.0	-14.01	282.02	0.52	-13.49
CC(C)(CC(=O)N1CCC(C)(C)S1(=O)=O)C(F)F	REAL250004921372	0	37	0.0	-11.79	292.98	3.82	-7.97
CN1C(=O)CC[C@@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921373	0	36	0.0	-15.69	289.55	2.17	-13.52
CC1(C)CCN(C(=O)C2=CC=C(F)O2)S1(=O)=O	REAL250004921374	0	29	0.0	-16.02	252.10	3.29	-12.73
CC1(C)CCN(C(=O)C2CCCCC2F)S1(=O)=O	REAL250004921375	0	38	0.0	-29.17	296.62	4.04	-25.13
CC1=CN=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=C1	REAL250004921376	0	37	0.0	-18.78	305.26	3.43	-15.35
CC1(C)CCN(C(=O)C2=C3C=COC3=CC=N2)S1(=O)=O	REAL250004921377	0	34	0.0	-18.83	283.07	3.67	-15.16
CC1=CN=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C	REAL250004921378	0	37	0.0	-17.11	296.58	4.58	-12.53
CC1(C)CCN(C(=O)C2=CN3CCCCC3=N2)S1(=O)=O	REAL250004921379	0	39	0.0	-21.18	308.54	5.07	-16.11
CN1N=C(C2CC2)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921380	0	39	0.0	-16.30	309.04	3.78	-12.52
CC1(C)CCN(C(=O)CC2CCCOCC2)S1(=O)=O	REAL250004921381	0	42	0.0	-12.01	312.71	3.05	-8.96
C=CCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921382	0	36	0.0	-15.15	296.63	3.01	-12.14
CN1C=C(CC(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921383	0	34	0.0	-21.59	285.95	1.29	-20.30
CC1=NOC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921384	0	37	0.0	-14.74	308.21	3.71	-11.03
CC1(C)C(CC(=O)N2CCC(C)(C)S2(=O)=O)C1(C)C	REAL250004921385	0	44	0.0	-11.76	332.80	5.39	-6.37
CC1(C)CC2(CC(C(=O)N3CCC(C)(C)S3(=O)=O)C2)C1	REAL250004921386	0	45	0.0	-11.05	340.04	5.97	-5.08
CC(C)CC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921387	0	46	0.0	-10.86	335.05	5.51	-5.35
CC1(C)CCN(C(=O)C2C3CCC(C3)C2(C)C)S1(=O)=O	REAL250004921388	0	45	0.0	-11.26	317.43	5.33	-5.93
C[C@@H](C(=O)N1CCC(C)(C)S1(=O)=O)N1C=NN=N1	REAL250004921389	0	33	0.0	-32.00	277.99	1.33	-30.67
CNC(=O)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921390	0	35	0.0	-18.00	289.42	0.07	-17.93
C=C(F)C1(CC(=O)N2CCC(C)(C)S2(=O)=O)CCC1	REAL250004921391	0	39	0.0	-11.68	305.99	4.57	-7.11
CC1(C)CCN(C(=O)C2=CC=C(C#N)C=C2F)S1(=O)=O	REAL250004921392	0	33	0.0	-14.70	290.75	4.43	-10.27
CC1(C)CCN(C(=O)C2=CC=NC(C(N)=O)=C2)S1(=O)=O	REAL250004921393	0	35	0.0	-16.84	289.76	-1.08	-17.92
CC1(C)CCN(C(=O)C2=CC(C(N)=O)=CC=N2)S1(=O)=O	REAL250004921394	0	35	0.0	-22.82	292.73	0.11	-22.71
CC1(C)CCN(C(=O)COC2(C)CCCC2)S1(=O)=O	REAL250004921395	0	42	0.0	-14.22	323.47	4.59	-9.63
CC1(C)CCN(C(=O)CCC2CC(F)(F)C2)S1(=O)=O	REAL250004921396	0	38	0.0	-12.65	312.81	4.77	-7.88
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=C1F	REAL250004921397	0	34	0.0	-19.30	284.62	3.95	-15.35
CC1(C)CCN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)S1(=O)=O	REAL250004921398	0	37	0.0	-14.02	291.59	2.52	-11.50
CC1(C)CC1CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921399	0	41	0.0	-11.48	323.00	5.23	-6.25
CC1(C)CCN(C(=O)C2CCOC(C)(C)C2)S1(=O)=O	REAL250004921400	0	42	0.0	-26.09	317.69	2.82	-23.27
CC1(C)CCN(C(=O)[C@H]2C[C@@H](OC(F)F)C2)S1(=O)=O	REAL250004921401	0	36	0.0	-13.48	299.36	2.42	-11.06
COC1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921402	0	39	0.0	-13.40	303.91	2.85	-10.55
CC1(C)CCN(C(=O)C2CC3CCCC32)S1(=O)=O	REAL250004921403	0	39	0.0	-10.94	291.30	4.80	-6.14
COC(=O)[C@H]1C[C@@H](C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921404	0	38	0.0	-15.03	308.16	3.71	-11.32
CCC1=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=CS1	REAL250004921405	0	34	0.0	-17.10	291.62	3.45	-13.65
CC1(C)CCN(C(=O)C2CCC3CC3CC2)S1(=O)=O	REAL250004921406	0	42	0.0	-11.35	304.18	5.21	-6.14
CC1(C)CCN(C(=O)CC2CCC=CCC2)S1(=O)=O	REAL250004921407	0	42	0.0	-11.12	315.84	5.44	-5.68
CC1(C)CCN(C(=O)C2=CCCOCC2)S1(=O)=O	REAL250004921408	0	37	0.0	-13.38	292.50	2.41	-10.97
CC1(C)CCN(C(=O)C2=CCCC(C)(C)C2)S1(=O)=O	REAL250004921409	0	42	0.0	-12.20	320.56	5.09	-7.11
CC1(C)CCN(C(=O)C=CC2=CC=CN=C2)S1(=O)=O	REAL250004921410	0	35	0.0	-16.63	294.51	3.47	-13.16
CC1(C)CCN(C(=O)C2=CC=C(C3CC3)O2)S1(=O)=O	REAL250004921411	0	36	0.0	-17.35	299.03	5.58	-11.77
CC1(CCC(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921412	0	38	0.0	-11.43	299.37	4.47	-6.96
CC1(C)CCN(C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)S1(=O)=O	REAL250004921413	0	40	0.0	-12.88	305.15	5.32	-7.56
CC1CC2CC2CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921414	0	42	0.0	-11.77	314.85	5.28	-6.49
CN1C=CC(=O)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921415	0	35	0.0	-31.38	295.04	3.09	-28.29
CC1(C)CCN(C(=O)CC2=NOC(C3CC3)=C2)S1(=O)=O	REAL250004921416	0	38	0.0	-16.92	317.73	4.51	-12.41
CC1(C)CCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004921417	0	36	0.0	-14.88	299.63	5.23	-9.65
CC1(C)CCN(C(=O)C=CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004921418	0	36	0.0	-13.72	306.09	5.30	-8.42
CC1(C)CCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)S1(=O)=O	REAL250004921419	0	42	0.0	-10.74	307.69	5.38	-5.36
CC1=NOC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921420	0	34	0.0	-15.07	286.02	2.71	-12.36
CC1(C)CCN(C(=O)C2=CN3CCOCC3=C2)S1(=O)=O	REAL250004921421	0	38	0.0	-18.59	299.59	2.78	-15.81
COC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921422	0	36	0.0	-13.47	291.21	2.02	-11.45
CC1(C)CCN(C(=O)CC2CCC3CC3C2)S1(=O)=O	REAL250004921423	0	42	0.0	-11.12	317.46	5.63	-5.49
CC1=NSC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921424	0	31	0.0	-14.85	266.21	2.45	-12.40
CC1(C)CCN(C(=O)C2=C3C=CC=CN3C=N2)S1(=O)=O	REAL250004921425	0	35	0.0	-24.49	289.53	6.25	-18.24
CCOCCOCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921426	0	42	0.0	-14.74	340.81	2.02	-12.72
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2CCCO2)S1(=O)=O	REAL250004921427	0	40	0.0	-15.38	318.25	3.39	-11.99
CC1=CSC(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921428	0	35	0.0	-13.13	301.75	4.53	-8.60
CC1(C)CCN(C(=O)C2CC=CCO2)S1(=O)=O	REAL250004921429	0	34	0.0	-14.52	269.92	3.08	-11.44
CC1(C)CCN(C(=O)CC2CC(F)C2)S1(=O)=O	REAL250004921430	0	35	0.0	-12.16	284.34	3.92	-8.24
CC1(C)CCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004921431	0	36	0.0	-12.86	299.75	4.66	-8.20
CC1(C)CCN(C(=O)C=CC2=NC=CS2)S1(=O)=O	REAL250004921432	0	32	0.0	-17.19	287.24	2.57	-14.62
COC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C	REAL250004921433	0	39	0.0	-16.27	307.56	3.83	-12.44
COC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CS1	REAL250004921434	0	33	0.0	-17.32	285.24	2.41	-14.91
CC1(C)CCN(C(=O)C2C(F)(F)C23CCC3)S1(=O)=O	REAL250004921435	0	36	0.0	-14.34	298.22	4.62	-9.72
C=C(C)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921436	0	38	0.0	-11.70	307.23	4.53	-7.17
CN(C)C(=O)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921437	0	38	0.0	-18.04	307.19	2.03	-16.01
CC1(C)CCN(C(=O)CCC[N+](=O)[O-])S1(=O)=O	REAL250004921438	0	33	0.0	-15.04	280.40	2.93	-12.11
CCCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=N1	REAL250004921439	0	41	0.0	-15.29	323.39	3.85	-11.44
CCCN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921440	0	41	0.0	-18.42	321.76	3.73	-14.69
CC1(C)CCN(C(=O)COCC(F)(F)F)S1(=O)=O	REAL250004921441	0	32	0.0	-15.37	283.95	2.59	-12.78
CCC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921442	0	40	0.0	-11.29	298.24	4.20	-7.09
CC1(C)CCN(C(=O)C2=COC3=C2COC3)S1(=O)=O	REAL250004921443	0	34	0.0	-15.83	276.94	1.42	-14.41
CC1(C)CCN(C(=O)CN2C=C(C#N)C=N2)S1(=O)=O	REAL250004921444	0	33	0.0	-17.55	291.41	2.59	-14.96
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921445	0	38	0.0	-13.16	297.74	4.27	-8.89
CC1(C)CCN(C(=O)CCC2=CON=C2)S1(=O)=O	REAL250004921446	0	34	0.0	-14.54	286.27	2.95	-11.59
CC1(C)CCN(C(=O)C2C3CCOCC32)S1(=O)=O	REAL250004921447	0	37	0.0	-12.91	279.92	4.02	-8.89
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)S1(=O)=O	REAL250004921448	0	38	0.0	-14.74	312.39	4.30	-10.44
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C(C)O1	REAL250004921449	0	38	0.0	-15.62	302.06	4.35	-11.27
CCC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)O1	REAL250004921450	0	38	0.0	-15.55	301.83	4.39	-11.16
CC1OCCC1(F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921451	0	36	0.0	-13.24	278.80	1.89	-11.35
CN1C=CC([C@@H]2C[C@H]2C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921452	0	39	0.0	-19.46	322.63	3.81	-15.65
CCC(C)(C)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921453	0	46	0.0	-11.18	342.26	5.50	-5.68
CCCC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)O1	REAL250004921454	0	41	0.0	-15.32	323.33	5.17	-10.15
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)OC=N1	REAL250004921455	0	34	0.0	-16.40	279.91	1.24	-15.16
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=CS1	REAL250004921456	0	31	0.0	-16.93	265.19	2.84	-14.09
CC1(C)CCN(C(=O)C2=CSC3=NC=CN23)S1(=O)=O	REAL250004921457	0	32	0.0	-17.28	286.40	3.47	-13.81
CSC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921458	0	38	0.0	-12.75	302.40	3.93	-8.82
CC1(C)CCN(C(=O)C2=CN=C(C(N)=O)C=N2)S1(=O)=O	REAL250004921459	0	34	0.0	-16.36	289.66	-1.70	-18.06
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC(C)=N1	REAL250004921460	0	37	0.0	-15.41	295.99	3.30	-12.11
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004921461	0	38	0.0	-26.40	312.73	5.15	-21.25
CC1(C)CCN(C(=O)C2CCCC3=NC=NN32)S1(=O)=O	REAL250004921462	0	38	0.0	-19.39	302.97	4.19	-15.20
CCC1=CNC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921463	0	36	0.0	-16.75	285.11	3.16	-13.59
CC1(C)CCN(C(=O)C=CC2=CC=C(F)N=C2)S1(=O)=O	REAL250004921464	0	35	0.0	-16.69	300.93	3.42	-13.27
CC1(C)CCN(C(=O)C2=CC3=NC=NN3C=C2)S1(=O)=O	REAL250004921465	0	34	0.0	-18.46	291.51	4.34	-14.12
CC1(C)CCN(C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)S1(=O)=O	REAL250004921466	0	40	0.0	-12.46	297.43	2.72	-9.74
CCC(CCOC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921467	0	41	0.0	-12.98	318.94	2.72	-10.26
CN1N=CC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921468	0	35	0.0	-15.53	290.15	2.26	-13.27
CC1(C)CCN(C(=O)C2=CC=NN2CCF)S1(=O)=O	REAL250004921469	0	35	0.0	-14.25	286.02	2.66	-11.59
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=CS1	REAL250004921470	0	34	0.0	-16.77	286.65	3.60	-13.17
CC1(C)CCN(C(=O)C2=CN=C3SC=CN23)S1(=O)=O	REAL250004921471	0	32	0.0	-21.42	274.89	3.37	-18.05
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)CCO1	REAL250004921472	0	34	0.0	-12.85	262.49	2.50	-10.35
CCCN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921473	0	38	0.0	-20.00	309.76	3.94	-16.06
CCC(C)N1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921474	0	41	0.0	-15.19	318.04	3.89	-11.30
C[C@H](CC(F)(F)F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921475	0	34	0.0	-11.52	280.94	3.39	-8.13
CCN1C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921476	0	36	0.0	-17.46	284.18	4.29	-13.17
CC1(C)CCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)S1(=O)=O	REAL250004921477	0	36	0.0	-11.20	293.30	4.44	-6.76
CC1(C)CCN(C(=O)C2=CC3=C(CCCC3)O2)S1(=O)=O	REAL250004921478	0	39	0.0	-17.40	309.20	5.85	-11.55
CC1(C)CCN(C(=O)CN2CCNC(=O)C2)S1(=O)=O	REAL250004921479	0	38	0.0	-17.87	297.84	-2.28	-20.15
CC1CC(=O)NC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921480	0	36	0.0	-15.17	285.82	0.26	-14.91
CC1(C)CCN(C(=O)C2CC3(C2)CCOC3)S1(=O)=O	REAL250004921481	0	40	0.0	-12.44	308.62	2.92	-9.52
CC1(C)CCN(C(=O)C2=CC=C3CCCC3=N2)S1(=O)=O	REAL250004921482	0	38	0.0	-18.17	303.37	5.19	-12.98
CC1(C)CCN(C(=O)C2=COC3=C2CCCC3)S1(=O)=O	REAL250004921483	0	39	0.0	-16.36	302.45	4.63	-11.73
CCC1(CC)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921484	0	44	0.0	-11.14	328.42	5.37	-5.77
CC1(C)CCN(C(=O)CN2N=CN=N2)S1(=O)=O	REAL250004921485	0	30	0.0	-16.48	260.24	0.89	-15.59
CC1(C)[C@@H]2C[C@@H](C(=O)N3CCC(C)(C)S3(=O)=O)C[C@@H]21	REAL250004921486	0	42	0.0	-11.63	316.32	5.29	-6.34
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)S1(=O)=O	REAL250004921487	0	38	0.0	-17.55	313.16	4.23	-13.32
CC(C)=CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921488	0	38	0.0	-11.73	303.09	4.50	-7.23
COC1=CC=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921489	0	35	0.0	-18.95	287.90	1.51	-17.44
CC(=O)OCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921490	0	37	0.0	-15.58	308.33	3.50	-12.08
CC1(C)CCN(C(=O)C2=NN(CCF)C=C2)S1(=O)=O	REAL250004921491	0	35	0.0	-18.91	294.85	3.32	-15.59
CC1=NC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004921492	0	34	0.0	-14.36	296.59	2.72	-11.64
CCCC(CC)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921493	0	43	0.0	-11.20	325.68	5.17	-6.03
CC1(C)CCN(C(=O)C2C(F)(F)C23CC3)S1(=O)=O	REAL250004921494	0	33	0.0	-14.99	285.41	4.14	-10.85
C=CCOC(=O)NCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921495	0	37	0.0	-14.77	314.07	0.32	-14.45
COCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)OC=C1	REAL250004921496	0	36	0.0	-16.53	297.90	2.99	-13.54
CC1(C)CCN(C(=O)C2CC3C=CCC(C3)C2)S1(=O)=O	REAL250004921497	0	43	0.0	-23.00	320.00	5.37	-17.63
COC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921498	0	35	0.0	-16.97	282.44	1.27	-15.70
CC1(C)CCN(C(=O)C[C@H]2COC(=O)N2)S1(=O)=O	REAL250004921499	0	34	0.0	-18.10	280.99	-0.88	-18.98
CC1=CNC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921500	0	38	0.0	-17.43	312.58	2.82	-14.61
CC1(C)CCN(C(=O)COC2CCCOC2)S1(=O)=O	REAL250004921501	0	40	0.0	-14.30	317.48	2.40	-11.90
CC1=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=NN1C	REAL250004921502	0	41	0.0	-17.82	333.57	3.70	-14.12
CN1N=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1F	REAL250004921503	0	32	0.0	-15.83	273.48	2.27	-13.56
CC1(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)C1(F)F	REAL250004921504	0	35	0.0	-13.76	286.49	3.79	-9.97
CC1(C)CCN(C(=O)C(F)CC2CC2)S1(=O)=O	REAL250004921505	0	35	0.0	-12.97	288.60	4.11	-8.86
CC1(C)CCN(C(=O)C2=NC=C(Cl)C=N2)S1(=O)=O	REAL250004921506	0	30	0.0	-15.91	270.26	3.06	-12.85
CC1(C)CCN(C(=O)C2COC(=O)N2)S1(=O)=O	REAL250004921507	0	31	0.0	-15.64	258.22	-1.60	-17.24
CC1(C)CCN(C(=O)[C@H]2COC(=O)N2)S1(=O)=O	REAL250004921508	0	31	0.0	-15.70	259.19	-1.67	-17.37
CCC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1CC1	REAL250004921509	0	41	0.0	-10.82	315.24	5.19	-5.63
CC(=CC1CC1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921510	0	36	0.0	-12.90	293.61	4.42	-8.48
CC1(C)CCN(C(=O)C2CC3(CC(=O)N3)C2)S1(=O)=O	REAL250004921511	0	37	0.0	-17.43	295.96	-0.01	-17.44
CC1(C)CCN(C(=O)C2CCC3=NN=NN3C2)S1(=O)=O	REAL250004921512	0	37	0.0	-15.71	296.76	1.80	-13.91
CC1(C)CCN(C(=O)CCOC2CC2)S1(=O)=O	REAL250004921513	0	36	0.0	-12.89	295.75	2.58	-10.31
COCN1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921514	0	36	0.0	-17.16	291.59	0.27	-16.89
CC1(C)CCN(C(=O)CN2N=NN=C2C2CC2)S1(=O)=O	REAL250004921515	0	37	0.0	-18.68	311.66	2.61	-16.07
CC1(C)CCN(C(=O)C=CC2=CC=NC=N2)S1(=O)=O	REAL250004921516	0	34	0.0	-18.24	292.05	3.50	-14.74
CC1(C)CCN(C(=O)[C@H]2C[C@](O)(C#N)C2)S1(=O)=O	REAL250004921517	0	34	0.0	-13.95	284.53	-0.02	-13.97
CC1(C)CCN(C(=O)C(F)CC2CCCC2)S1(=O)=O	REAL250004921518	0	41	0.0	-12.74	320.56	5.15	-7.59
CC1(C)CCN(C(=O)C2CC3(C2)CCCO3)S1(=O)=O	REAL250004921519	0	40	0.0	-13.15	309.76	3.13	-10.02
CC1(C)CCN(C(=O)[C@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004921520	0	39	0.0	-14.31	310.31	5.75	-8.56
CC1(C)CCN(C(=O)C2CCC3(CCC3)CC2)S1(=O)=O	REAL250004921521	0	45	0.0	-24.15	336.66	5.73	-18.42
COC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC(C)=N1	REAL250004921522	0	38	0.0	-17.72	306.60	1.18	-16.54
COCCC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921523	0	44	0.0	-11.77	330.90	3.20	-8.57
CCSC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921524	0	35	0.0	-13.32	286.94	3.75	-9.57
CC1(C)CCN(C(=O)CC2COCCO2)S1(=O)=O	REAL250004921525	0	37	0.0	-14.39	294.84	1.67	-12.72
CC(C)(CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)(F)F	REAL250004921526	0	40	0.0	-13.35	306.75	4.21	-9.14
CCC1(C)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921527	0	41	0.0	-11.21	310.64	4.83	-6.38
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C(F)F	REAL250004921528	0	34	0.0	-12.46	279.44	3.33	-9.13
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)C=N1	REAL250004921529	0	37	0.0	-15.12	297.90	3.38	-11.74
CC1(C)CCN(C(=O)C2CCCC3=CC=NN32)S1(=O)=O	REAL250004921530	0	39	0.0	-26.35	311.13	3.21	-23.14
CC1(C)CCN(C(=O)C2=CN=C3CCCC3=C2)S1(=O)=O	REAL250004921531	0	38	0.0	-16.42	298.44	3.88	-12.54
CC1(C)CCOC1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921532	0	42	0.0	-14.09	320.05	3.66	-10.43
CCC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=N1	REAL250004921533	0	39	0.0	-15.25	315.62	3.06	-12.19
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NC(C)=N1	REAL250004921534	0	36	0.0	-15.92	296.43	3.66	-12.26
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=NS1	REAL250004921535	0	31	0.0	-14.60	268.20	2.38	-12.22
CC1(C)CCN(C(=O)C=CC2=CN=CC=N2)S1(=O)=O	REAL250004921536	0	34	0.0	-18.08	291.91	1.84	-16.24
CC1(C)CCN(C(=O)C2=CN=C(F)C(F)=C2)S1(=O)=O	REAL250004921537	0	31	0.0	-12.79	265.52	2.03	-10.76
COC(=O)C(OC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921538	0	35	0.0	-16.20	291.07	2.97	-13.23
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921539	0	38	0.0	-15.63	303.32	3.92	-11.71
CC1(C)CCN(C(=O)[C@@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004921540	0	39	0.0	-14.60	311.84	5.70	-8.90
CC1(C)CCN(C(=O)C2=NN(CC#N)C=C2)S1(=O)=O	REAL250004921541	0	33	0.0	-27.86	287.68	2.91	-24.95
CC1(C)CCN(C(=O)C2=CC=C3CCOC3=C2)S1(=O)=O	REAL250004921542	0	37	0.0	-19.72	293.92	3.65	-16.07
CC1(C)CCN(C(=O)CC2C[C@@H]3COC[C@H]23)S1(=O)=O	REAL250004921543	0	40	0.0	-13.10	311.51	3.10	-10.00
CC1(C)CCN(C(=O)CN2N=NC(C3CC3)=N2)S1(=O)=O	REAL250004921544	0	37	0.0	-16.89	313.66	2.26	-14.63
CCN1C=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921545	0	34	0.0	-22.96	283.12	4.19	-18.77
CC1(C)CCN(C(=O)C2=CC=NN2CC#N)S1(=O)=O	REAL250004921546	0	33	0.0	-17.73	278.57	2.28	-15.45
CC(C)CC(F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921547	0	37	0.0	-12.90	295.33	3.82	-9.08
C=C(Cl)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921548	0	32	0.0	-11.92	281.14	3.62	-8.30
CC(CC1CCC1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921549	0	41	0.0	-11.57	313.07	4.98	-6.59
CC1(C)CCN(C(=O)CCCC2CCC2)S1(=O)=O	REAL250004921550	0	41	0.0	-11.37	321.03	5.39	-5.98
CC(CN1C=CN=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921552	0	38	0.0	-14.65	307.52	4.82	-9.83
CC1(C)CCN(C(=O)C2=CN=C3OC=CC3=C2)S1(=O)=O	REAL250004921553	0	34	0.0	-18.23	280.22	1.07	-17.16
C=CCC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921554	0	41	0.0	-10.78	312.16	4.75	-6.03
CCC(CC(=O)N1CCC(C)(C)S1(=O)=O)OC	REAL250004921555	0	38	0.0	-12.93	297.84	3.30	-9.63
CCC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1CCC1	REAL250004921556	0	44	0.0	-11.14	329.98	5.60	-5.54
CC1=NC=CC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921557	0	38	0.0	-15.07	312.35	3.98	-11.09
CC1=CN=CC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921558	0	38	0.0	-14.93	312.50	3.99	-10.94
CC(=CC1=CC=CS1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921559	0	36	0.0	-13.35	304.79	4.42	-8.93
CC1(C)CCN(C(=O)C2CC3CCC(C3)C2)S1(=O)=O	REAL250004921560	0	42	0.0	-9.83	276.48	5.09	-4.74
CC1(C)C(=O)CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921561	0	37	0.0	-11.41	290.12	3.27	-8.14
CC(C)[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921562	0	38	0.0	-12.40	302.26	4.48	-7.92
CCCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)OC=N1	REAL250004921563	0	37	0.0	-16.36	301.49	2.01	-14.35
CC1=CC=C(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921564	0	37	0.0	-19.39	305.37	3.37	-16.02
CC1(C)CCN(C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)S1(=O)=O	REAL250004921565	0	38	0.0	-15.03	304.25	2.41	-12.62
CC1(C)CCN(C(=O)C2=C3C=CNC3=CN=C2)S1(=O)=O	REAL250004921566	0	35	0.0	-22.08	289.87	2.16	-19.92
CC1(C)CCN(C(=O)CC2CCCC(C#N)C2)S1(=O)=O	REAL250004921567	0	42	0.0	-14.29	329.94	5.30	-8.99
CC1(C)CCN(C(=O)[C@@H]2CC=CCC2)S1(=O)=O	REAL250004921568	0	36	0.0	-23.12	284.24	4.01	-19.11
CC1(C)CCN(C(=O)CC2CC(=O)C2)S1(=O)=O	REAL250004921569	0	34	0.0	-14.33	280.45	2.91	-11.42
CC1(C)CCN(C(=O)C2=CC=CC3=CN=NN32)S1(=O)=O	REAL250004921570	0	34	0.0	-25.61	289.97	2.32	-23.29
CC1=CC=CN=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921571	0	38	0.0	-18.93	314.65	4.23	-14.70
CCC1=CSC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921572	0	35	0.0	-13.82	292.75	4.31	-9.51
CC(C)C1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921573	0	41	0.0	-11.56	314.68	5.00	-6.56
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NNC1=O	REAL250004921574	0	34	0.0	-15.20	282.64	0.81	-14.39
CC1(C)CCN(C(=O)C2=C3C=CC=CN3N=N2)S1(=O)=O	REAL250004921575	0	34	0.0	-27.36	284.83	2.94	-24.42
CC1(C)CCN(C(=O)CC2=CN=CN=C2)S1(=O)=O	REAL250004921576	0	33	0.0	-14.17	279.57	2.75	-11.42
CC1(C)CCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004921577	0	36	0.0	-14.88	299.63	5.23	-9.65
CC1(C)CCN(C(=O)C2=CSC3=CN=CN32)S1(=O)=O	REAL250004921578	0	32	0.0	-15.79	286.32	4.13	-11.66
CC1=NC(C#N)=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921579	0	35	0.0	-13.70	298.00	3.01	-10.69
CC1(C)CCN(C(=O)C2=CC3=CC=CC=C3C2)S1(=O)=O	REAL250004921580	0	37	0.0	-14.85	294.81	5.96	-8.89
CC1(F)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921581	0	35	0.0	-12.28	280.77	3.79	-8.49
CCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921582	0	32	0.0	-13.34	274.33	3.11	-10.23
CN1C=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C1=O	REAL250004921583	0	34	0.0	-27.44	287.98	2.41	-25.03
C=CCC(CC(C)C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921584	0	44	0.0	-11.37	335.18	5.70	-5.67
CC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921585	0	36	0.0	-13.72	280.10	3.25	-10.47
CC1(C)CCN(C(=O)C2=CN=C3N=CC=CN23)S1(=O)=O	REAL250004921586	0	34	0.0	-25.37	278.59	4.75	-20.62
C#CC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921587	0	34	0.0	-18.56	285.30	5.00	-13.56
C[C@@H](C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004921588	0	38	0.0	-26.37	311.11	5.05	-21.32
CC1(C)CCN(C(=O)C2CC3(CC3F)C2)S1(=O)=O	REAL250004921589	0	36	0.0	-12.34	291.86	4.54	-7.80
CC1=CC=CC([C@@H](C)C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921590	0	41	0.0	-25.80	327.28	5.73	-20.07
COC1=CC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921591	0	38	0.0	-15.57	309.36	1.20	-14.37
CC1(C)CCN(C(=O)C[C@@H]2CC=CCC2)S1(=O)=O	REAL250004921592	0	39	0.0	-11.46	301.69	4.91	-6.55
COCCOCC=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921593	0	40	0.0	-15.99	332.18	1.59	-14.40
CC1=CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921594	0	39	0.0	-11.81	301.46	4.85	-6.96
CC[C@H](CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921595	0	43	0.0	-11.12	318.11	4.75	-6.37
CC1=C(CC(=O)N2CCC(C)(C)S2(=O)=O)SC=C1	REAL250004921596	0	35	0.0	-13.32	299.26	4.44	-8.88
CC1(C)CCN(C(=O)CC23CC(C2)C3)S1(=O)=O	REAL250004921597	0	36	0.0	-11.90	283.67	4.46	-7.44
CCC(C(=O)N1CCC(C)(C)S1(=O)=O)N1C=NC=N1	REAL250004921598	0	37	0.0	-25.68	298.28	4.23	-21.45
CC1=NN(CC(=O)N2CCC(C)(C)S2(=O)=O)C(C)=C1C	REAL250004921599	0	41	0.0	-17.92	331.52	3.75	-14.17
CC1(C)CCN(C(=O)C=CC2CCCO2)S1(=O)=O	REAL250004921600	0	37	0.0	-14.76	299.92	2.59	-12.17
CCC=CC=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921601	0	36	0.0	-13.92	299.58	4.52	-9.40
CC1(C)CCN(C(=O)C2=CN3N=CC=C3C=C2)S1(=O)=O	REAL250004921602	0	35	0.0	-17.60	295.83	3.66	-13.94
CC1(C)CCN(C(=O)C2CCCC3=NN=CN32)S1(=O)=O	REAL250004921603	0	38	0.0	-18.18	301.54	4.68	-13.50
CCN1C(=O)CCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921604	0	39	0.0	-15.35	309.23	2.74	-12.61
CC1(C)CCN(C(=O)CC2CC=CC2)S1(=O)=O	REAL250004921605	0	36	0.0	-11.62	285.97	4.28	-7.34
CC1(C)CCN(C(=O)C2=CC=NC3=C2CCC3)S1(=O)=O	REAL250004921606	0	38	0.0	-16.07	303.71	4.08	-11.99
COC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CN=C1	REAL250004921607	0	38	0.0	-14.91	309.05	3.16	-11.75
CC1(C)CCN(C(=O)CCC2=CC=CC(=O)N2)S1(=O)=O	REAL250004921608	0	38	0.0	-19.07	315.92	2.33	-16.74
CC1(C)CCN(C(=O)C2CCOC(=O)CC2)S1(=O)=O	REAL250004921609	0	38	0.0	-34.88	301.16	3.18	-31.70
CC1(C)CCN(C(=O)CCCCCF)S1(=O)=O	REAL250004921610	0	37	0.0	-12.71	300.89	4.23	-8.48
CCN1N=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921611	0	37	0.0	-22.12	300.67	2.28	-19.84
CC1(C)CCN(C(=O)C2CC(=O)CO2)S1(=O)=O	REAL250004921612	0	32	0.0	-14.43	261.73	1.54	-12.89
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CN(C)C1=O	REAL250004921613	0	38	0.0	-17.27	314.62	3.34	-13.93
CC1=NN=NN1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921614	0	33	0.0	-18.83	280.78	1.14	-17.69
CC1(C)CCN(C(=O)CC2CC(C(F)F)C2)S1(=O)=O	REAL250004921615	0	38	0.0	-13.20	309.56	4.65	-8.55
CN1N=NC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921616	0	34	0.0	-17.18	285.00	1.09	-16.09
CC1(C)CCN(C(=O)[C@]23C[C@H]2[C@H](F)C3)S1(=O)=O	REAL250004921617	0	33	0.0	-13.21	270.53	3.88	-9.33
CC1(C)CCN(C(=O)C2=NC=C(F)C=N2)S1(=O)=O	REAL250004921618	0	30	0.0	-15.96	259.89	2.64	-13.32
CC1(C)CCN(C(=O)C2=CC=NN2CC2CC2)S1(=O)=O	REAL250004921619	0	39	0.0	-14.69	307.52	4.05	-10.64
CC1(C)CCN(C(=O)C2CCOCC2(C)C)S1(=O)=O	REAL250004921620	0	42	0.0	-24.22	307.82	2.62	-21.60
CC1(C)CCN(C(=O)C2=CC=CC3=NN=CN32)S1(=O)=O	REAL250004921621	0	34	0.0	-21.30	289.12	4.92	-16.38
CC1(C)CCN(C(=O)C2CCC(F)(F)CO2)S1(=O)=O	REAL250004921622	0	36	0.0	-32.09	293.06	3.01	-29.08
CC1=NN(CC(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921623	0	33	0.0	-16.86	282.19	0.75	-16.11
CC1(C)CCN(C(=O)C2=CC=C3C=COC3=C2)S1(=O)=O	REAL250004921624	0	35	0.0	-19.64	285.37	4.09	-15.55
CC1=C(C)NC(=O)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921625	0	38	0.0	-26.97	312.01	1.98	-24.99
CCN1N=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C	REAL250004921626	0	38	0.0	-20.31	308.16	3.68	-16.63
CC1(C)CCN(C(=O)CC2CC3CC3C2)S1(=O)=O	REAL250004921627	0	39	0.0	-11.41	303.44	5.13	-6.28
CCCN1C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921628	0	39	0.0	-17.38	304.58	5.04	-12.34
CC1(C)CCN(C(=O)C2=CCCOC2)S1(=O)=O	REAL250004921629	0	34	0.0	-14.25	275.97	1.73	-12.52
CC1(C)CCN(C(=O)C2=CN3N=NC=C3C=C2)S1(=O)=O	REAL250004921630	0	34	0.0	-18.83	290.53	2.37	-16.46
CC1(C)CCN(C(=O)CCNC2=CN=CN=C2)S1(=O)=O	REAL250004921631	0	38	0.0	-14.24	314.80	1.71	-12.53
CC1(C)CCN(C(=O)CC2CC3(CCC3)C2)S1(=O)=O	REAL250004921632	0	42	0.0	-11.38	326.69	5.68	-5.70
CC1(C)CCN(C(=O)C2CCC3=CC=NN3C2)S1(=O)=O	REAL250004921633	0	39	0.0	-16.38	308.82	3.35	-13.03
CN1C=C(OCC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921634	0	36	0.0	-17.62	303.59	2.45	-15.17
CC1(C)CCN(C(=O)C=CC2=CC=NC=C2)S1(=O)=O	REAL250004921635	0	35	0.0	-15.02	294.72	3.47	-11.55
CC1(C)CCN(C(=O)C2CC(=O)CC23CCC3)S1(=O)=O	REAL250004921636	0	41	0.0	-12.94	312.66	4.36	-8.58
CC1(C)CCN(C(=O)C2CC3=CC=CN=C3C2)S1(=O)=O	REAL250004921637	0	38	0.0	-15.14	299.65	4.15	-10.99
CC1(C)CCN(C(=O)C2COC(=O)O2)S1(=O)=O	REAL250004921638	0	30	0.0	-15.59	251.60	2.39	-13.20
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCOC1	REAL250004921639	0	39	0.0	-23.48	303.30	2.07	-21.41
CC1(C)CCN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)S1(=O)=O	REAL250004921640	0	36	0.0	-11.63	276.41	4.17	-7.46
CC1(C)CCN(C(=O)C2COC3COCC32)S1(=O)=O	REAL250004921641	0	38	0.0	-12.55	290.30	0.59	-11.96
CC1=CC=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921642	0	34	0.0	-16.89	279.31	4.02	-12.87
CC1CCOC1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921643	0	39	0.0	-14.27	300.37	3.15	-11.12
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1C	REAL250004921644	0	35	0.0	-20.36	286.31	2.84	-17.52
C=C1CC2(C1)CC(C(=O)N1CCC(C)(C)S1(=O)=O)C2	REAL250004921645	0	40	0.0	-11.21	315.72	5.44	-5.77
CC1(C)CCN(C(=O)C2CCC3C2C3(F)F)S1(=O)=O	REAL250004921646	0	36	0.0	-13.47	284.51	4.29	-9.18
CC1(C)CCN(C(=O)CC23CCC(CC2)C3)S1(=O)=O	REAL250004921647	0	42	0.0	-11.34	313.42	5.29	-6.05
CCCOCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921648	0	41	0.0	-12.60	328.33	3.36	-9.24
CC1(C)CCN(C(=O)C2=CN3C=NN=C3C=N2)S1(=O)=O	REAL250004921649	0	33	0.0	-18.17	278.59	4.63	-13.54
CC(C)C(C)C(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921650	0	46	0.0	-10.96	335.04	5.26	-5.70
CO[C@@H]1C[C@@]2(C(=O)N3CCC(C)(C)S3(=O)=O)C[C@@H]12	REAL250004921651	0	37	0.0	-14.09	297.32	2.77	-11.32
CC1(C)CCN(C(=O)C2CCC(C)(C)OC2)S1(=O)=O	REAL250004921652	0	42	0.0	-22.14	317.92	2.83	-19.31
CC1(C)CCN(C(=O)CC2(C)CCCO2)S1(=O)=O	REAL250004921653	0	39	0.0	-12.71	297.13	3.49	-9.22
COC1=CC=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921654	0	38	0.0	-16.73	315.56	1.72	-15.01
CC1(C)CCN(C(=O)C2C3C4CC2C(=O)C43)S1(=O)=O	REAL250004921655	0	36	0.0	-14.57	285.35	3.88	-10.69
CC1(C)CCN(C(=O)C2=CC=CN3N=NC=C23)S1(=O)=O	REAL250004921656	0	34	0.0	-21.31	290.92	2.44	-18.87
CC1(C)CCN(C(=O)CC2CC3(CC3)C2)S1(=O)=O	REAL250004921657	0	39	0.0	-11.54	310.20	5.22	-6.32
CC1=NN(C)C(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921658	0	38	0.0	-16.09	312.12	2.85	-13.24
CCC(C)CC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921659	0	43	0.0	-11.12	322.23	4.98	-6.14
CC1(C)CC2(CC2C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921660	0	42	0.0	-12.46	327.86	5.53	-6.93
CC1(C)CCN(C(=O)C2CCCC23CCC3)S1(=O)=O	REAL250004921661	0	42	0.0	-12.05	314.28	5.17	-6.88
CC1(C)CCN(C(=O)[C@@H]2CC2(F)F)S1(=O)=O	REAL250004921662	0	29	0.0	-13.63	251.85	2.66	-10.97
CC1=NN=C2CC(C(=O)N3CCC(C)(C)S3(=O)=O)CN12	REAL250004921663	0	38	0.0	-20.25	308.51	4.13	-16.12
CC1(C)CCN(C(=O)[C@H]2CC2(F)F)S1(=O)=O	REAL250004921664	0	29	0.0	-13.59	251.45	2.71	-10.88
CC12CC(CC(=O)N3CCC(C)(C)S3(=O)=O)(C1)CO2	REAL250004921665	0	40	0.0	-13.50	312.64	2.93	-10.57
CC1(C)CCN(C(=O)C2=CN=C3C=CC=CN23)S1(=O)=O	REAL250004921666	0	35	0.0	-23.04	282.72	4.13	-18.91
CC1(C)CCN(C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)S1(=O)=O	REAL250004921667	0	45	0.0	-11.37	326.05	5.65	-5.72
C[C@@H]1C[C@@]2(C(=O)N3CCC(C)(C)S3(=O)=O)C[C@@H]12	REAL250004921668	0	36	0.0	-12.36	285.84	4.40	-7.96
CC1(C)CCN(C(=O)CCC23CCC(CC2)C3)S1(=O)=O	REAL250004921669	0	45	0.0	-11.33	338.53	6.04	-5.29
CC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C#N	REAL250004921670	0	35	0.0	-14.43	293.03	2.89	-11.54
CC1(C)CCN(C(=O)[C@@H]2CCC(=O)O2)S1(=O)=O	REAL250004921671	0	32	0.0	-16.98	261.18	3.26	-13.72
CC1(C)CCN(C(=O)C(F)C2CCC2)S1(=O)=O	REAL250004921672	0	35	0.0	-12.91	281.70	3.80	-9.11
CC1(C)CCN(C(=O)C(F)C2CCOC2)S1(=O)=O	REAL250004921673	0	36	0.0	-13.48	287.11	1.83	-11.65
CCC1(C)CCC(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921674	0	42	0.0	-14.19	318.31	4.51	-9.68
CC1(C)CCN(C(=O)C2CC3(CCC3)CO2)S1(=O)=O	REAL250004921675	0	40	0.0	-13.72	306.18	4.29	-9.43
CC1(C)CCN(C(=O)C2CC3(CC(F)C3)C2)S1(=O)=O	REAL250004921676	0	39	0.0	-13.50	308.85	5.02	-8.48
CC1(C)CCN(C(=O)C2=CC3=CN=NN3C=C2)S1(=O)=O	REAL250004921677	0	34	0.0	-17.44	289.91	2.51	-14.93
CC1(C)CCN(C(=O)C23CC(C2)OC3)S1(=O)=O	REAL250004921678	0	34	0.0	-23.66	269.89	1.17	-22.49
CC1(C)CCN(C(=O)C2=CC=C(CCF)C=C2)S1(=O)=O	REAL250004921679	0	38	0.0	-15.56	306.83	5.43	-10.13
CC1(C)CCN(C(=O)C2CC3=CSC=C3C2)S1(=O)=O	REAL250004921680	0	36	0.0	-11.67	295.58	4.87	-6.80
COC1=CN=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921681	0	34	0.0	-19.07	282.67	1.05	-18.02
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921682	0	35	0.0	-14.66	293.43	4.03	-10.63
CC1CC(=O)NCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921683	0	39	0.0	-14.56	304.40	0.73	-13.83
CC1(C)C(C)(C)C1(F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921684	0	41	0.0	-13.65	312.84	4.67	-8.98
C[C@@H]1OCC[C@@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921685	0	36	0.0	-13.06	279.84	1.61	-11.45
CC1(C)CC(CC(=O)N2CCC(C)(C)S2(=O)=O)CO1	REAL250004921686	0	42	0.0	-12.64	325.70	3.30	-9.34
CC1(C)CCN(C(=O)C2CCCCC(=O)C2)S1(=O)=O	REAL250004921687	0	40	0.0	-22.38	307.49	3.58	-18.80
COC1(C#N)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921688	0	37	0.0	-12.63	305.11	2.15	-10.48
CC1(C)CCN(C(=O)C2CCC3(CCC3)O2)S1(=O)=O	REAL250004921689	0	40	0.0	-14.47	307.02	4.46	-10.01
CC1CCCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921690	0	44	0.0	-11.25	320.92	5.28	-5.97
CC1(C)CCN(C(=O)C2=CC=C3CCC3=C2)S1(=O)=O	REAL250004921691	0	36	0.0	-17.42	285.66	5.18	-12.24
CC1(C)CCN(C(=O)[C@@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004921692	0	32	0.0	-13.36	267.39	3.47	-9.89
CC1(C)CCN(C(=O)C2=NC3=NC=CN3C=C2)S1(=O)=O	REAL250004921693	0	34	0.0	-27.21	284.54	6.25	-20.96
CC1=NNC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1Cl	REAL250004921694	0	32	0.0	-15.13	277.17	1.99	-13.14
CC1=C(Cl)C(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1	REAL250004921694	1	32	0.0	-18.04	280.74	2.06	-15.98
CC(C)(C#N)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921695	0	38	0.0	-14.13	305.82	3.85	-10.28
CC1(C)CCN(C(=O)CC2CCC(=O)C2)S1(=O)=O	REAL250004921696	0	37	0.0	-14.79	296.20	3.47	-11.32
CC1(C)CCN(C(=O)C2CC(C3CCC3)C2)S1(=O)=O	REAL250004921697	0	42	0.0	-11.44	321.73	5.72	-5.72
CC1(C)CCN(C(=O)C2CCCC3(CCC3)C2)S1(=O)=O	REAL250004921698	0	45	0.0	-23.95	336.24	5.72	-18.23
CC1(C)CCN(C(=O)C2=CC=CC3=C2COC3)S1(=O)=O	REAL250004921699	0	37	0.0	-15.86	299.61	3.24	-12.62
CC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CCS1	REAL250004921700	0	39	0.0	-11.60	312.06	4.60	-7.00
CC(C)(F)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921701	0	37	0.0	-12.91	295.31	3.85	-9.06
COC1CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921702	0	42	0.0	-12.90	333.01	3.56	-9.34
CCC1=C(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=NO1	REAL250004921703	0	37	0.0	-18.97	300.81	4.05	-14.92
CC1(C)CCN(C(=O)CN2C=NC=N2)S1(=O)=O	REAL250004921704	0	31	0.0	-17.99	264.85	3.58	-14.41
COCC(C)(O)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921705	0	39	0.0	-14.64	309.09	0.23	-14.41
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CS1	REAL250004921706	0	35	0.0	-13.84	293.99	4.40	-9.44
CCCC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1C	REAL250004921708	0	41	0.0	-19.42	329.89	4.33	-15.09
CCCC1=NN(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921709	0	41	0.0	-15.53	322.54	3.79	-11.74
CC1=C(C2CC2)ON=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921710	0	38	0.0	-18.84	311.32	4.85	-13.99
CC1(C)CCN(C(=O)C(F)C2CCOCC2)S1(=O)=O	REAL250004921711	0	39	0.0	-13.67	303.70	2.62	-11.05
CC1(C)NC(=O)CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921712	0	39	0.0	-13.67	299.45	0.78	-12.89
CC1(C)CCN(C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)S1(=O)=O	REAL250004921713	0	37	0.0	-14.49	289.05	0.87	-13.62
CC1CC(CC(=O)N2CCC(C)(C)S2(=O)=O)C(C)O1	REAL250004921714	0	42	0.0	-11.90	320.41	3.13	-8.77
CC1(C)CCN(C(=O)C2=COC(Cl)=C2)S1(=O)=O	REAL250004921715	0	29	0.0	-13.99	257.49	2.58	-11.41
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)SC(F)=C1	REAL250004921716	0	32	0.0	-12.70	272.36	4.12	-8.58
CC1(C)[C@H](C(=O)N2CCC(C)(C)S2(=O)=O)[C@@H]1C(F)F	REAL250004921717	0	38	0.0	-12.18	302.27	4.43	-7.75
CC1(C)CCN(C(=O)C2=CC(C3CC3)=CC=N2)S1(=O)=O	REAL250004921718	0	38	0.0	-16.17	307.27	5.45	-10.72
COC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=N1	REAL250004921719	0	37	0.0	-15.75	303.56	-0.80	-16.55
CC(CC1=CC=NC=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921720	0	40	0.0	-24.02	319.70	3.97	-20.05
CC1(C)CCN(C(=O)C2C3C4CC2CC43)S1(=O)=O	REAL250004921721	0	37	0.0	-12.20	284.12	4.73	-7.47
CC1(C)CCN(C(=O)C2CC(N3C=CN=C3)C2)S1(=O)=O	REAL250004921722	0	39	0.0	-15.27	312.18	5.11	-10.16
CC1(C)CCN(C(=O)C2CCCN3C=NN=C23)S1(=O)=O	REAL250004921723	0	38	0.0	-30.67	305.52	4.54	-26.13
CC1(C)CCN(C(=O)C=CC2CCC2)S1(=O)=O	REAL250004921724	0	36	0.0	-13.24	291.67	4.45	-8.79
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CN1C	REAL250004921725	0	36	0.0	-18.62	286.06	4.00	-14.62
CCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(F)=C1	REAL250004921726	0	38	0.0	-16.19	312.83	5.47	-10.72
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004921729	0	39	0.0	-13.77	317.82	6.04	-7.73
CC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921730	0	31	0.0	-16.50	262.46	0.63	-15.87
CC1(C)CCN(C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)S1(=O)=O	REAL250004921731	0	38	0.0	-17.09	306.41	5.80	-11.29
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922137	1	34	0.0	-43.29	307.79	3.84	-39.45
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922264	0	39	0.0	-52.05	323.57	3.09	-48.96
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922264	1	39	0.0	-40.60	317.35	3.27	-37.33
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922329	0	39	0.0	-54.66	327.60	3.23	-51.43
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC2=C[NH+]=CN2C=C1	REAL250004923800	1	29	0.0	-66.18	275.91	3.15	-63.03
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)[NH+](CC)CC	REAL250004923833	0	39	0.0	-39.30	305.76	1.60	-37.70
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC[NH+](C2CC2)CC1	REAL250004923920	0	38	0.0	-57.32	313.54	2.43	-54.89
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CO1)[NH+](C)C	REAL250004923935	0	36	0.0	-44.20	293.87	1.67	-42.53
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CN2C=[NH+]C=C2C=C1	REAL250004923997	0	29	0.0	-59.24	275.65	3.16	-56.08
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924277	1	29	0.0	-46.25	271.88	1.89	-44.36
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CCC[NH+](CCC1)C2	REAL250004924379	0	38	0.0	-60.09	302.24	1.74	-58.35
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924450	0	37	0.0	-42.12	302.10	1.69	-40.43
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924450	1	37	0.0	-41.05	294.74	1.53	-39.52
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924690	0	34	0.0	-55.42	288.71	1.18	-54.24
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924690	1	34	0.0	-55.23	288.70	1.18	-54.05
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924902	0	34	0.0	-58.05	292.71	1.32	-56.73
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924927	0	34	0.0	-66.04	310.06	1.52	-64.52
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924928	0	37	0.0	-52.58	306.36	1.84	-50.74
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924928	1	37	0.0	-52.58	306.36	1.84	-50.74
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925515	1	38	0.0	-46.00	316.72	4.72	-41.28
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004925712	0	43	0.0	-55.65	332.89	4.01	-51.64
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004925712	1	43	0.0	-54.73	324.03	4.16	-50.57
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004925805	0	43	0.0	-57.92	337.28	4.15	-53.77
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926328	1	41	0.0	-44.42	334.81	5.48	-38.94
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927457	1	32	0.0	-45.39	303.82	4.25	-41.14
CCCCCCOCC(=O)N1C(C)CCS1(=O)=O	REAL250004929506	0	41	0.0	-15.18	327.90	4.43	-10.75
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(N)=O)S1	REAL250004929507	0	30	0.0	-16.57	264.33	-0.53	-17.10
CCC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929508	0	41	0.0	-13.56	331.69	6.27	-7.29
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)O1	REAL250004929509	0	26	0.0	-15.90	240.24	3.10	-12.80
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN(C)N=C1	REAL250004929510	0	33	0.0	-19.90	280.74	2.34	-17.56
CC1CCS(=O)(=O)N1C(=O)CCC1=CSC=C1	REAL250004929511	0	32	0.0	-13.19	278.78	3.76	-9.43
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(F)C(F)=C1	REAL250004929512	0	29	0.0	-13.44	248.46	3.19	-10.25
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1F	REAL250004929513	0	33	0.0	-16.14	271.41	2.45	-13.69
CC1=C(C)SC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929514	0	32	0.0	-15.25	268.08	3.99	-11.26
CC1=CC=C(C=CC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929515	0	33	0.0	-18.39	281.58	3.52	-14.87
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004929516	0	35	0.0	-21.30	283.61	-0.78	-22.08
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C#N)=C1	REAL250004929517	0	30	0.0	-18.15	256.59	3.47	-14.68
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(F)=C1	REAL250004929518	0	32	0.0	-14.61	273.74	4.08	-10.53
CC1CCS(=O)(=O)N1C(=O)CC1CCCCC1	REAL250004929519	0	38	0.0	-12.15	287.25	4.30	-7.85
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC=C1Cl	REAL250004929520	0	32	0.0	-15.04	281.28	4.44	-10.60
CCC1=CC=CC(OCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929521	0	39	0.0	-16.54	319.22	5.28	-11.26
CC1=CC=C(OCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929522	0	36	0.0	-16.56	297.79	4.51	-12.05
CC1CCS(=O)(=O)N1C(=O)C1=CC(F)=CC(F)=C1	REAL250004929523	0	29	0.0	-14.10	247.49	3.26	-10.84
COC1=CC=CC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004929524	0	36	0.0	-16.79	295.71	3.38	-13.41
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004929525	0	34	0.0	-16.49	279.52	4.31	-12.18
COC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929526	0	39	0.0	-14.85	318.30	4.13	-10.72
CC1CCS(=O)(=O)N1C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004929527	0	36	0.0	-19.79	289.74	4.83	-14.96
CC1CCS(=O)(=O)N1C(=O)CN1CCSC1=O	REAL250004929528	0	31	0.0	-21.65	271.27	1.35	-20.30
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)S1	REAL250004929529	0	32	0.0	-15.13	273.44	3.74	-11.39
CCC1=CC=C(C=CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929530	0	39	0.0	-15.44	320.09	5.93	-9.51
CC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929531	0	35	0.0	-14.46	288.80	4.70	-9.76
CC1=CC=CC(OC(C)C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929532	0	39	0.0	-30.13	305.80	4.49	-25.64
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1F	REAL250004929533	0	32	0.0	-15.07	262.45	3.79	-11.28
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1C	REAL250004929534	0	36	0.0	-16.43	285.29	3.12	-13.31
CC1CCS(=O)(=O)N1C(=O)C1=CC(Cl)=CC=C1F	REAL250004929535	0	29	0.0	-15.90	264.14	3.80	-12.10
CCCCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929536	0	41	0.0	-15.68	320.66	6.13	-9.55
CC1CCS(=O)(=O)N1C(=O)CCN1CCSC1=O	REAL250004929537	0	34	0.0	-21.40	292.25	1.76	-19.64
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004929538	0	32	0.0	-17.41	262.93	-0.29	-17.70
CC(=O)C1=CN(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929539	0	35	0.0	-27.29	285.06	3.18	-24.11
CC1CCS(=O)(=O)N1C(=O)C1CC2CCC1C2	REAL250004929540	0	36	0.0	-11.70	266.01	4.06	-7.64
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC=C1Cl	REAL250004929541	0	29	0.0	-16.04	256.14	3.71	-12.33
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(F)C=C1	REAL250004929542	0	29	0.0	-14.30	241.11	3.19	-11.11
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)C=C1	REAL250004929543	0	29	0.0	-14.19	251.43	3.64	-10.55
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CS1	REAL250004929544	0	29	0.0	-14.14	257.55	3.13	-11.01
CC1CCS(=O)(=O)N1C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004929545	0	34	0.0	-19.67	281.65	4.77	-14.90
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004929546	0	41	0.0	-15.55	310.89	5.45	-10.10
CC1CCS(=O)(=O)N1C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004929547	0	31	0.0	-15.20	262.95	3.80	-11.40
CC1=C(C(=O)N2C(C)CCS2(=O)=O)SC=C1	REAL250004929548	0	29	0.0	-14.39	243.51	3.29	-11.10
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929549	0	29	0.0	-14.97	248.44	3.39	-11.58
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(Cl)=C1	REAL250004929550	0	29	0.0	-14.67	252.44	3.58	-11.09
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CO1	REAL250004929551	0	30	0.0	-18.05	259.67	2.69	-15.36
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929552	0	33	0.0	-16.07	264.11	2.43	-13.64
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC=C1F	REAL250004929553	0	29	0.0	-17.58	247.42	3.29	-14.29
CC(=O)NC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929554	0	36	0.0	-20.98	290.69	2.03	-18.95
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC=C1	REAL250004929555	0	35	0.0	-13.68	288.79	4.83	-8.85
CC1CCS(=O)(=O)N1C(=O)CC1=CNC2=CC=CC=C12	REAL250004929556	0	36	0.0	-17.56	299.23	4.07	-13.49
CC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929557	0	38	0.0	-15.58	294.93	5.04	-10.54
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=C(F)C=C1	REAL250004929558	0	35	0.0	-13.68	295.21	4.90	-8.78
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1	REAL250004929559	0	33	0.0	-16.91	276.83	2.59	-14.32
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2S1	REAL250004929560	0	32	0.0	-17.20	273.45	5.03	-12.17
CC1=CC2=NC(C(=O)N3C(C)CCS3(=O)=O)=CN2C=C1	REAL250004929561	0	35	0.0	-23.14	290.43	5.37	-17.77
COCC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929562	0	36	0.0	-17.34	290.81	2.80	-14.54
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=CC=C2S1	REAL250004929563	0	34	0.0	-16.54	289.42	4.85	-11.69
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(N1)SC=C2	REAL250004929564	0	30	0.0	-17.52	260.02	2.95	-14.57
CC1CCS(=O)(=O)N1C(=O)C1=CC(Cl)=CN1C	REAL250004929565	0	30	0.0	-17.45	257.04	3.19	-14.26
CC(C)=CC1C(C(=O)N2C(C)CCS2(=O)=O)C1(C)C	REAL250004929566	0	42	0.0	-13.40	322.27	5.44	-7.96
COC1=CC=CC(CCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929567	0	39	0.0	-15.33	318.31	4.13	-11.20
CC1=CC=CC(CCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929568	0	38	0.0	-13.85	310.20	5.50	-8.35
COC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929569	0	33	0.0	-17.30	265.24	2.38	-14.92
COC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929570	0	36	0.0	-15.31	296.91	3.32	-11.99
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2OCOC2=C1	REAL250004929571	0	32	0.0	-18.51	261.79	1.75	-16.76
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C#N)C=C1	REAL250004929572	0	30	0.0	-15.13	255.58	3.52	-11.61
CC1=CC=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929573	0	32	0.0	-15.34	259.55	3.85	-11.49
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(OC)=C1	REAL250004929574	0	37	0.0	-19.53	294.69	1.67	-17.86
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1	REAL250004929575	0	35	0.0	-16.48	277.47	4.46	-12.02
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(Cl)C=C1	REAL250004929576	0	32	0.0	-13.50	284.13	4.54	-8.96
CC1CCS(=O)(=O)N1C(=O)CCC1CCCC1	REAL250004929577	0	38	0.0	-12.40	293.09	4.42	-7.98
CCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929578	0	36	0.0	-15.79	286.03	3.37	-12.42
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(F)=C1	REAL250004929579	0	29	0.0	-14.97	242.12	3.13	-11.84
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(F)C=C1	REAL250004929580	0	32	0.0	-13.88	273.81	4.09	-9.79
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004929581	0	34	0.0	-15.32	279.26	4.31	-11.01
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(F)C=C1F	REAL250004929582	0	29	0.0	-14.50	253.82	3.36	-11.14
COC1=CC=CC=C1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929583	0	39	0.0	-15.91	317.11	4.19	-11.72
CC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004929584	0	38	0.0	-14.79	305.82	5.23	-9.56
CC1=CC=CC(C)=C1OCC(=O)N1C(C)CCS1(=O)=O	REAL250004929585	0	39	0.0	-16.94	318.15	5.30	-11.64
CC1CCS(=O)(=O)N1C(=O)C1=CSC2=CC=CC=C12	REAL250004929586	0	32	0.0	-16.90	278.27	4.65	-12.25
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC=C1C#N	REAL250004929587	0	34	0.0	-18.90	296.04	4.72	-14.18
CC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004929588	0	41	0.0	-13.79	326.97	6.02	-7.77
CC1=NN(C)C(C)=C1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929589	0	41	0.0	-17.62	329.66	3.56	-14.06
CC1=NN(C)C(C)=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004929590	0	38	0.0	-18.18	308.19	2.76	-15.42
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1C	REAL250004929591	0	32	0.0	-19.70	255.44	1.39	-18.31
CC1=CC(C)=NN1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929592	0	38	0.0	-17.40	312.34	3.08	-14.32
CC(NC(=O)C(C)(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929593	0	41	0.0	-22.87	316.15	0.83	-22.04
CC1CCS(=O)(=O)N1C(=O)CCNC(=O)C(C)(C)C	REAL250004929594	0	41	0.0	-18.61	326.87	1.40	-17.21
CCCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1	REAL250004929595	0	35	0.0	-17.80	286.66	2.38	-15.42
CCCC1=NNC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929595	1	35	0.0	-17.12	282.83	2.31	-14.81
CSC1=CC=C(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929596	0	36	0.0	-17.57	298.93	4.86	-12.71
CC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004929597	0	31	0.0	-17.45	257.02	3.22	-14.23
CC1CCS(=O)(=O)N1C(=O)C1=C2N=CC=CN2N=C1	REAL250004929598	0	31	0.0	-27.20	259.06	2.06	-25.14
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1OC	REAL250004929599	0	37	0.0	-17.67	294.41	2.29	-15.38
CCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929600	0	35	0.0	-15.88	277.66	4.57	-11.31
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004929601	0	33	0.0	-14.42	293.94	5.01	-9.41
COC1=CC=CC(C=CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929602	0	37	0.0	-16.17	306.69	3.79	-12.38
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004929603	0	35	0.0	-15.62	281.28	4.49	-11.13
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC=C1F	REAL250004929604	0	32	0.0	-16.36	272.82	4.06	-12.30
CC1=CC=CC=C1OCC(=O)N1C(C)CCS1(=O)=O	REAL250004929605	0	36	0.0	-16.62	296.47	4.55	-12.07
CC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929606	0	32	0.0	-16.39	257.10	3.73	-12.66
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004929607	0	35	0.0	-16.73	274.80	4.31	-12.42
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004929608	0	34	0.0	-20.77	288.00	4.35	-16.42
CC1CCS(=O)(=O)N1C(=O)CSC1=CC=NC=C1	REAL250004929609	0	32	0.0	-15.35	281.12	2.73	-12.62
CC(OC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929610	0	36	0.0	-30.33	285.92	3.90	-26.43
COC1=CC=CC(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929611	0	36	0.0	-16.09	296.83	3.32	-12.77
CC1CCS(=O)(=O)N1C(=O)CCC1CCCCC1	REAL250004929612	0	41	0.0	-12.24	309.58	5.00	-7.24
CC1CCS(=O)(=O)N1C(=O)C1=CSC2=C1CCCC2	REAL250004929613	0	36	0.0	-15.22	293.19	4.86	-10.36
CC1CCS(=O)(=O)N1C(=O)CCCC1=CC=CS1	REAL250004929614	0	35	0.0	-13.79	300.52	4.70	-9.09
CCC1=C(C)C=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929615	0	35	0.0	-15.05	288.19	4.74	-10.31
CC1=CC=C(SCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929616	0	36	0.0	-15.17	307.40	5.18	-9.99
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2OC1	REAL250004929617	0	35	0.0	-16.95	292.25	3.72	-13.23
CCC1=C(C)SC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929618	0	35	0.0	-15.03	287.25	4.68	-10.35
CC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929619	0	31	0.0	-15.25	260.67	2.07	-13.18
CC1CCS(=O)(=O)N1C(=O)CCN1C(=O)CCC1=O	REAL250004929620	0	35	0.0	-21.81	294.14	1.48	-20.33
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929621	0	31	0.0	-15.38	272.12	3.24	-12.14
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)C=C1F	REAL250004929622	0	29	0.0	-14.53	264.14	3.81	-10.72
CC1CCS(=O)(=O)N1C(=O)C1CCCN(C(N)=O)C1	REAL250004929623	0	38	0.0	-21.19	291.42	-0.12	-21.31
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)O1	REAL250004929624	0	32	0.0	-16.37	258.14	2.87	-13.50
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004929625	0	34	0.0	-16.27	295.62	4.69	-11.58
COC1=CC=C(OCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929626	0	37	0.0	-16.95	305.89	3.12	-13.83
CC1=CC=CC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004929627	0	36	0.0	-15.77	294.75	5.02	-10.75
CC1=CC=CC(OCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929628	0	36	0.0	-16.71	297.79	4.51	-12.20
CC1=CC(OCC(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1	REAL250004929629	0	39	0.0	-16.85	319.15	5.17	-11.68
COC1=CC=CC=C1OCC(=O)N1C(C)CCS1(=O)=O	REAL250004929630	0	37	0.0	-19.97	305.65	3.59	-16.38
CC1=CC=C(OCC(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004929631	0	39	0.0	-16.93	314.79	5.05	-11.88
CC1=CC=C(OCCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929632	0	39	0.0	-14.69	318.68	4.33	-10.36
CCC1=CC=C(OCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929633	0	39	0.0	-16.24	319.28	5.28	-10.96
CC1CCS(=O)(=O)N1C(=O)COC1=CC=CC=C1C#N	REAL250004929634	0	34	0.0	-21.62	296.61	4.24	-17.38
CSCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929635	0	36	0.0	-16.82	300.89	5.02	-11.80
CC1CCS(=O)(=O)N1C(=O)COC1=CC=C(F)C=C1	REAL250004929636	0	33	0.0	-15.42	282.80	3.90	-11.52
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)S1	REAL250004929637	0	26	0.0	-13.39	243.61	3.22	-10.17
CC1=CC=CC(C=CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929638	0	36	0.0	-15.54	298.61	5.17	-10.37
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)N1C(C)C	REAL250004929639	0	42	0.0	-18.39	311.56	4.96	-13.43
CC(=O)N1CCC(C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004929640	0	39	0.0	-18.29	303.09	2.35	-15.94
CC1=CC=CC2=NC(C(=O)N3C(C)CCS3(=O)=O)=CN21	REAL250004929641	0	35	0.0	-22.89	289.12	5.19	-17.70
CC1=CC=CC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004929642	0	35	0.0	-14.47	284.09	4.50	-9.97
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004929643	0	35	0.0	-25.42	283.83	-0.77	-26.19
CC1CCS(=O)(=O)N1C(=O)CN1C=CC=CC1=O	REAL250004929644	0	32	0.0	-23.97	271.49	2.60	-21.37
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCCC2=C1	REAL250004929645	0	36	0.0	-17.11	281.18	4.97	-12.14
CC1=NOC(C)=C1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929646	0	37	0.0	-15.85	307.20	3.64	-12.21
COCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929647	0	36	0.0	-17.06	289.84	2.86	-14.20
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004929648	0	33	0.0	-18.51	269.20	-0.10	-18.61
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C2CCCC2=C1	REAL250004929649	0	39	0.0	-14.95	312.92	5.93	-9.02
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC=C1F	REAL250004929650	0	35	0.0	-15.50	294.38	4.86	-10.64
CC1=CC=C(OCC(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004929651	0	39	0.0	-16.55	317.86	5.22	-11.33
CC(C)OC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929652	0	39	0.0	-16.37	304.78	4.04	-12.33
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2O1	REAL250004929653	0	32	0.0	-19.51	270.12	4.90	-14.61
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCCCC2=C1	REAL250004929654	0	39	0.0	-16.23	298.39	5.57	-10.66
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004929655	0	38	0.0	-13.15	302.24	5.27	-7.88
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(CCCC2)S1	REAL250004929656	0	36	0.0	-15.07	290.22	5.21	-9.86
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(CCC2)S1	REAL250004929657	0	33	0.0	-15.65	272.52	4.63	-11.02
COC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929658	0	35	0.0	-16.13	289.47	3.78	-12.35
CCOC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929659	0	39	0.0	-15.15	318.76	4.25	-10.90
CC1=CC=C(C=CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929660	0	36	0.0	-15.67	298.61	5.17	-10.50
COC(=O)NCC(=O)N1C(C)CCS1(=O)=O	REAL250004929661	0	30	0.0	-16.54	256.83	-1.90	-18.44
CC1CCS(=O)(=O)N1C(=O)CN1CCCS1(=O)=O	REAL250004929662	0	34	0.0	-24.41	289.99	-1.19	-25.60
CCSCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929663	0	32	0.0	-13.39	273.53	3.16	-10.23
CC1CCS(=O)(=O)N1C(=O)CC1=CN2C=CC=CC2=N1	REAL250004929664	0	35	0.0	-22.94	293.51	4.63	-18.31
CCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929665	0	32	0.0	-17.38	266.62	4.10	-13.28
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004929666	0	33	0.0	-25.40	270.28	-0.10	-25.50
CC1CCS(=O)(=O)N1C(=O)C1CCN(C)C(=O)C1	REAL250004929667	0	36	0.0	-18.14	283.45	1.59	-16.55
C=CCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929668	0	37	0.0	-15.71	298.93	3.96	-11.75
CC1CCS(=O)(=O)N1C(=O)C1=CN(C)C(=O)C=C1	REAL250004929669	0	32	0.0	-18.41	271.91	1.95	-16.46
CCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1	REAL250004929670	0	32	0.0	-18.17	265.16	1.60	-16.57
CCC1=NNC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929670	1	32	0.0	-17.37	261.33	1.53	-15.84
CC1CCS(=O)(=O)N1C(=O)CCC1CCCO1	REAL250004929671	0	36	0.0	-14.59	285.23	2.13	-12.46
CC1CCS(=O)(=O)N1C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004929672	0	31	0.0	-18.74	277.72	2.13	-16.61
CC1CCS(=O)(=O)N1C(=O)CCC(C)(F)F	REAL250004929673	0	31	0.0	-14.49	261.45	2.71	-11.78
CC1CCS(=O)(=O)N1C(=O)COC1CCCCC1	REAL250004929674	0	39	0.0	-15.10	303.87	3.95	-11.15
CC1CCS(=O)(=O)N1C(=O)CCOCC(F)(F)F	REAL250004929675	0	32	0.0	-14.85	282.43	1.54	-13.31
CC1CCS(=O)(=O)N1C(=O)CCOCC1CCCO1	REAL250004929676	0	40	0.0	-16.50	319.94	1.54	-14.96
COC(=O)N(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929677	0	33	0.0	-19.08	277.85	1.00	-18.08
CC(=O)C1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929678	0	37	0.0	-18.04	307.93	4.42	-13.62
CC1=NC(C)=C(CC(=O)N2C(C)CCS2(=O)=O)C(=O)N1	REAL250004929679	0	37	0.0	-23.62	306.21	1.27	-22.35
CC1CCS(=O)(=O)N1C(=O)C1=CN(C)C(=O)NC1=O	REAL250004929680	0	32	0.0	-22.72	277.39	-0.75	-23.47
CC1CCS(=O)(=O)N1C(=O)C1=NOC2=C1CCCC2	REAL250004929681	0	35	0.0	-19.48	279.52	3.82	-15.66
CC1CCS(=O)(=O)N1C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004929682	0	29	0.0	-18.22	253.51	3.37	-14.85
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=NN1C	REAL250004929683	0	33	0.0	-16.84	279.85	2.12	-14.72
CC1CCS(=O)(=O)N1C(=O)C1=NNC(C(C)(C)C)=C1	REAL250004929684	0	38	0.0	-17.36	303.38	2.73	-14.63
CC1CCS(=O)(=O)N1C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004929684	1	38	0.0	-17.11	300.19	2.68	-14.43
CC1CCS(=O)(=O)N1C(=O)CC1=NN2C=CC=NC2=N1	REAL250004929685	0	33	0.0	-28.86	284.62	3.93	-24.93
CC1=CC(C)=NN1C(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929686	0	41	0.0	-16.95	327.99	3.72	-13.23
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929687	0	32	0.0	-16.27	256.11	3.80	-12.47
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004929688	0	35	0.0	-17.38	281.99	5.31	-12.07
CC1CCS(=O)(=O)N1C(=O)CC1=CSC=C1	REAL250004929689	0	29	0.0	-13.67	257.38	2.96	-10.71
COC1=CC=CC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004929690	0	37	0.0	-17.70	305.56	3.86	-13.84
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(CC#N)=C1	REAL250004929691	0	33	0.0	-21.79	278.01	4.24	-17.55
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C(C)(C)C	REAL250004929692	0	41	0.0	-20.22	316.15	3.85	-16.37
CC1CCS(=O)(=O)N1C(=O)C1COC2=CC=CC=C2C1	REAL250004929693	0	37	0.0	-15.18	295.51	3.85	-11.33
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1C(C)(C)C	REAL250004929694	0	41	0.0	-19.34	307.44	3.15	-16.19
CCOC(=O)NCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929695	0	36	0.0	-17.11	300.83	-0.32	-17.43
CC1CCS(=O)(=O)N1C(=O)CCSC1=CC=CC=C1	REAL250004929696	0	36	0.0	-14.14	307.59	5.29	-8.85
CCCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929697	0	39	0.0	-15.54	307.52	4.17	-11.37
COCCSCC(=O)N1C(C)CCS1(=O)=O	REAL250004929698	0	33	0.0	-14.64	285.53	1.45	-13.19
CC1CCS(=O)(=O)N1C(=O)COC1=CC=CC(C#N)=C1	REAL250004929699	0	34	0.0	-17.98	297.23	4.23	-13.75
CC1CCS(=O)(=O)N1C(=O)CCCC1CCCCC1	REAL250004929700	0	44	0.0	-12.30	331.07	5.77	-6.53
CC1=NC=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929701	0	30	0.0	-15.71	250.21	1.79	-13.92
CC1CCS(=O)(=O)N1C(=O)CCCOC1=CC=CC=C1	REAL250004929702	0	39	0.0	-15.18	318.77	4.42	-10.76
CC(=O)NCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929703	0	41	0.0	-19.36	332.62	1.72	-17.64
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N1C	REAL250004929704	0	33	0.0	-18.16	260.42	3.18	-14.98
CC1CCS(=O)(=O)N1C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004929705	0	32	0.0	-21.93	270.14	3.40	-18.53
CC1CCS(=O)(=O)N1C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004929706	0	32	0.0	-14.75	265.66	4.10	-10.65
COCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929707	0	33	0.0	-19.19	278.77	2.36	-16.83
COC1=CC(CC(=O)N2C(C)CCS2(=O)=O)=CC=C1C	REAL250004929708	0	39	0.0	-15.55	316.99	4.07	-11.48
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=C(C#N)C=C1	REAL250004929709	0	36	0.0	-15.44	309.65	5.22	-10.22
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2OCCC2=C1	REAL250004929710	0	34	0.0	-16.71	270.54	2.98	-13.73
CC1CCS(=O)(=O)N1C(=O)C1=NNC(C2CC2)=C1	REAL250004929711	0	33	0.0	-17.63	275.62	2.42	-15.21
CC1CCS(=O)(=O)N1C(=O)C1=CC(C2CC2)=NN1	REAL250004929711	1	33	0.0	-17.41	269.80	2.30	-15.11
CC(CC(=O)N1C(C)CCS1(=O)=O)CC(C)(C)C	REAL250004929712	0	43	0.0	-12.01	315.37	4.64	-7.37
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)N1C	REAL250004929713	0	36	0.0	-19.12	279.83	3.82	-15.30
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CO1	REAL250004929714	0	32	0.0	-14.85	269.55	2.94	-11.91
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CS1	REAL250004929715	0	32	0.0	-13.46	279.03	3.92	-9.54
CC(C)CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929716	0	41	0.0	-15.56	315.95	5.81	-9.75
CSC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929717	0	33	0.0	-15.64	274.74	4.13	-11.51
CC1CCS(=O)(=O)N1C(=O)COCC1=CC=CC=C1	REAL250004929718	0	36	0.0	-16.76	301.82	4.33	-12.43
CC(OCC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929719	0	39	0.0	-30.21	313.31	4.47	-25.74
CC1CCS(=O)(=O)N1C(=O)COC1CCCC1	REAL250004929720	0	36	0.0	-15.36	286.66	3.35	-12.01
CCC(=O)NC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929721	0	35	0.0	-18.25	283.15	0.29	-17.96
CC1CCS(=O)(=O)N1C(=O)CCN1C=CC=N1	REAL250004929722	0	32	0.0	-17.03	269.80	2.01	-15.02
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C2OCCC2=C1	REAL250004929723	0	37	0.0	-16.03	303.29	3.87	-12.16
CC1CCS(=O)(=O)N1C(=O)CN(C)S(C)(=O)=O	REAL250004929724	0	33	0.0	-17.96	281.70	-1.48	-19.44
CC1CCS(=O)(=O)N1C(=O)CCCNC(=O)C1CC1	REAL250004929725	0	39	0.0	-18.13	320.50	1.74	-16.39
CC(C)SCC(=O)N1C(C)CCS1(=O)=O	REAL250004929726	0	32	0.0	-14.48	270.13	3.01	-11.47
CCCOC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929727	0	39	0.0	-16.66	308.59	4.10	-12.56
CCCCSCC(=O)N1C(C)CCS1(=O)=O	REAL250004929728	0	35	0.0	-14.24	294.86	3.96	-10.28
CC1CCS(=O)(=O)N1C(=O)C1=CC(F)=CC=C1F	REAL250004929729	0	29	0.0	-16.50	253.82	3.36	-13.14
CC1=CC(OCC(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004929730	0	32	0.0	-19.78	276.22	0.79	-18.99
CON=CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929731	0	36	0.0	-18.17	298.14	3.23	-14.94
CC1CCS(=O)(=O)N1C(=O)CCN1C=CC=CC1=O	REAL250004929732	0	35	0.0	-23.22	292.60	3.10	-20.12
CC1CCS(=O)(=O)N1C(=O)CCCCNC(N)=O	REAL250004929733	0	37	0.0	-20.29	304.06	-1.86	-22.15
CC1CCS(=O)(=O)N1C(=O)CSC(C)(C)C	REAL250004929734	0	35	0.0	-14.42	286.78	3.48	-10.94
CC1=NOC(C)=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004929735	0	34	0.0	-16.37	284.60	2.79	-13.58
CC1CCS(=O)(=O)N1C(=O)CNC(=O)C(C)(C)C	REAL250004929736	0	38	0.0	-17.43	304.74	0.74	-16.69
CC1CCS(=O)(=O)N1C(=O)C1CC(=O)N(C2CC2)C1	REAL250004929737	0	37	0.0	-17.38	296.33	2.47	-14.91
CC(SC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929738	0	36	0.0	-15.24	304.19	5.34	-9.90
CC1CCS(=O)(=O)N1C(=O)C1=C2NN=CC2=CC=C1	REAL250004929739	0	32	0.0	-18.48	268.34	1.95	-16.53
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=CNN=C21	REAL250004929739	1	32	0.0	-26.20	268.60	2.04	-24.16
CC1CCS(=O)(=O)N1C(=O)C1CC1(Cl)Cl	REAL250004929740	0	26	0.0	-12.94	248.03	2.87	-10.07
CSCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929741	0	33	0.0	-18.63	289.83	4.52	-14.11
CCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929742	0	32	0.0	-14.78	269.92	4.19	-10.59
COC1=CC=C(C)C=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004929743	0	39	0.0	-16.83	317.04	4.04	-12.79
CCN1C(C)=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004929744	0	39	0.0	-18.72	301.63	4.71	-14.01
CC1CCS(=O)(=O)N1C(=O)CC1CCS(=O)(=O)C1	REAL250004929745	0	35	0.0	-19.89	289.56	-0.31	-20.20
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004929746	0	31	0.0	-16.44	263.90	3.73	-12.71
CCCCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929747	0	43	0.0	-12.42	336.33	5.71	-6.71
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004929748	0	33	0.0	-21.09	274.79	1.87	-19.22
COC1=CC=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929749	0	33	0.0	-18.63	270.25	2.73	-15.90
CCCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929750	0	40	0.0	-12.40	314.83	4.93	-7.47
CCCCCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929751	0	46	0.0	-12.44	357.82	6.49	-5.95
COC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004929752	0	36	0.0	-14.70	290.31	4.15	-10.55
CC1CCS(=O)(=O)N1C(=O)CCCC1=CC=CC=C1	REAL250004929753	0	38	0.0	-13.94	310.24	5.61	-8.33
COC(=O)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929754	0	35	0.0	-21.42	290.56	3.78	-17.64
CC(C)C1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1	REAL250004929755	0	35	0.0	-17.53	284.22	2.23	-15.30
CC(C)C1=NNC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929755	1	35	0.0	-17.09	280.16	2.07	-15.02
CC1CCS(=O)(=O)N1C(=O)COC1=CC=C(C#N)C=C1	REAL250004929756	0	34	0.0	-17.09	297.21	4.25	-12.84
CCC1=CC=CC=C1OCC(=O)N1C(C)CCS1(=O)=O	REAL250004929757	0	39	0.0	-16.48	318.09	5.30	-11.18
CC1CCS(=O)(=O)N1C(=O)C1=CN2C=CC=CC2=N1	REAL250004929758	0	32	0.0	-23.23	269.19	4.72	-18.51
COC1=CC=CC(OCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929759	0	37	0.0	-18.21	305.88	3.14	-15.07
CCCSCC(=O)N1C(C)CCS1(=O)=O	REAL250004929760	0	32	0.0	-14.32	273.36	3.18	-11.14
CC(C)OC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004929761	0	38	0.0	-17.17	304.92	1.55	-15.62
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004929762	0	32	0.0	-15.56	262.58	-0.16	-15.72
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(Cl)=C1	REAL250004929763	0	28	0.0	-14.24	247.25	1.78	-12.46
CC1CCS(=O)(=O)N1C(=O)C1=CNC(C(N)=O)=C1	REAL250004929764	0	31	0.0	-25.73	258.88	-2.19	-27.92
CC1CCS(=O)(=O)N1C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004929765	0	31	0.0	-23.18	278.00	3.08	-20.10
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1OCO2	REAL250004929766	0	32	0.0	-19.31	267.77	1.98	-17.33
CC1CCS(=O)(=O)N1C(=O)C=C(C1CC1)C1CC1	REAL250004929767	0	37	0.0	-13.86	292.81	5.05	-8.81
CC1CCS(=O)(=O)N1C(=O)CCN1C=C(Cl)C=N1	REAL250004929768	0	32	0.0	-15.65	286.87	2.51	-13.14
CC(=CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004929769	0	36	0.0	-14.91	297.15	5.29	-9.62
CC1=NN(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929770	0	32	0.0	-16.79	256.91	1.57	-15.22
CCOC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929771	0	36	0.0	-17.04	287.05	3.29	-13.75
CC1CCS(=O)(=O)N1C(=O)CCC1=CN(C)N=C1	REAL250004929772	0	35	0.0	-17.03	291.56	2.61	-14.42
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)N=CS1	REAL250004929773	0	25	0.0	-15.25	235.66	1.16	-14.09
CC1CCS(=O)(=O)N1C(=O)CNC(=O)CC(C)(C)C	REAL250004929774	0	41	0.0	-16.47	319.50	1.38	-15.09
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C2OCOC2=C1	REAL250004929775	0	35	0.0	-16.65	293.47	2.68	-13.97
COC1=CC=CC(C(C)C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929776	0	39	0.0	-15.34	311.02	3.80	-11.54
CC1CCS(=O)(=O)N1C(=O)CCOCC1=CC=CC=C1	REAL250004929777	0	39	0.0	-15.02	322.77	4.12	-10.90
CC1CCS(=O)(=O)N1C(=O)CN1C=CC2=CC=CC=C21	REAL250004929778	0	36	0.0	-17.09	300.57	5.46	-11.63
CC1=CC=C2OC(C(=O)N3C(C)CCS3(=O)=O)=CC2=C1	REAL250004929779	0	35	0.0	-19.05	291.50	5.58	-13.47
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2N1C	REAL250004929780	0	36	0.0	-18.76	286.02	4.74	-14.02
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004929781	0	38	0.0	-13.10	308.64	5.33	-7.77
CC1CCS(=O)(=O)N1C(=O)CCC1=NC=CS1	REAL250004929782	0	31	0.0	-15.08	273.60	1.94	-13.14
CC(C)CCSCC(=O)N1C(C)CCS1(=O)=O	REAL250004929783	0	38	0.0	-14.09	312.42	4.47	-9.62
CC(C)COC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929784	0	38	0.0	-28.43	295.00	2.91	-25.52
CC1CCS(=O)(=O)N1C(=O)CC1=CC2=CC=CC=C2O1	REAL250004929785	0	35	0.0	-18.04	295.21	4.55	-13.49
CC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929786	0	32	0.0	-14.52	279.44	3.93	-10.59
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)SC=C1	REAL250004929787	0	32	0.0	-14.16	264.00	4.01	-10.15
CC1CCS(=O)(=O)N1C(=O)C1=CC(C(N)=O)=CS1	REAL250004929788	0	30	0.0	-20.68	262.35	-0.61	-21.29
CC1CCS(=O)(=O)N1C(=O)CS(C)(=O)=O	REAL250004929789	0	28	0.0	-24.32	248.86	-1.97	-26.29
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004929790	0	32	0.0	-20.88	267.50	0.60	-20.28
CCC1=NC(CC(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004929791	0	34	0.0	-16.90	294.24	2.64	-14.26
CC(OCC1CC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929792	0	36	0.0	-14.95	288.10	3.63	-11.32
CC1CCS(=O)(=O)N1C(=O)CC1CCCCC1C	REAL250004929793	0	41	0.0	-12.01	297.67	4.56	-7.45
COCC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004929794	0	32	0.0	-18.89	281.30	1.05	-17.84
CC1CCS(=O)(=O)N1C(=O)CC(C1CC1)C1CC1	REAL250004929795	0	39	0.0	-11.67	306.95	5.34	-6.33
CCC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929796	0	31	0.0	-14.92	265.15	2.21	-12.71
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC([N+](=O)[O-])=C1	REAL250004929797	0	34	0.0	-16.07	285.37	4.40	-11.67
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(=O)N1	REAL250004929798	0	32	0.0	-26.43	272.73	0.69	-25.74
COCCOCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929799	0	36	0.0	-15.85	296.49	0.34	-15.51
CC(OCC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929800	0	39	0.0	-30.21	313.31	4.47	-25.74
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004929801	0	41	0.0	-12.56	312.80	5.58	-6.98
CC(=CC(=O)N1C(C)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004929802	0	36	0.0	-14.14	303.65	5.35	-8.79
CC(C)CCOCC(=O)N1C(C)CCS1(=O)=O	REAL250004929803	0	38	0.0	-15.11	302.47	3.38	-11.73
CC1CCS(=O)(=O)N1C(=O)COCCC1=CC=CC=C1	REAL250004929804	0	39	0.0	-15.93	323.36	5.12	-10.81
CC1CCS(=O)(=O)N1C(=O)C1=CSC(C2CC2)=N1	REAL250004929805	0	32	0.0	-17.70	277.51	3.53	-14.17
C=CCCOC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929806	0	36	0.0	-28.35	287.71	2.78	-25.57
CC1=C2OC(C(=O)N3C(C)CCS3(=O)=O)=CC2=CC=C1	REAL250004929807	0	35	0.0	-19.46	291.54	5.56	-13.90
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2COCC2=C1	REAL250004929808	0	34	0.0	-16.25	271.77	2.38	-13.87
CC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929809	0	28	0.0	-15.16	243.67	1.45	-13.71
CC(CC1=CC=C(F)C=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929810	0	38	0.0	-23.53	303.61	4.67	-18.86
CC(CC1=CC=CC(F)=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929811	0	38	0.0	-23.88	303.62	4.67	-19.21
CC1=CC=C([N+](=O)[O-])C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929812	0	34	0.0	-19.25	286.94	4.51	-14.74
CC1CCS(=O)(=O)N1C(=O)C=CC1=CSC=N1	REAL250004929813	0	29	0.0	-19.70	263.46	1.70	-18.00
CCC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929814	0	34	0.0	-14.97	282.16	2.83	-12.14
CC(CC(=O)N1C(C)CCS1(=O)=O)C1CCCCC1	REAL250004929815	0	44	0.0	-11.79	322.08	5.42	-6.37
CC1=NN(C)C(C)=C1C(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929816	0	41	0.0	-14.92	308.02	3.32	-11.60
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004929817	0	32	0.0	-17.71	267.72	-1.94	-19.65
CC1CCS(=O)(=O)N1C(=O)CC1=CN(C)N=C1	REAL250004929818	0	32	0.0	-17.46	270.14	1.81	-15.65
CCN1N=C(C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929819	0	35	0.0	-16.71	278.98	2.41	-14.30
CC1=CC=CC(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929820	0	35	0.0	-14.59	288.73	4.68	-9.91
CC1=CC([N+](=O)[O-])=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929821	0	34	0.0	-14.71	286.92	4.52	-10.19
CC1CCS(=O)(=O)N1C(=O)C1CCCCCC1	REAL250004929822	0	38	0.0	-12.10	278.33	3.97	-8.13
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(C#N)C=C1	REAL250004929823	0	33	0.0	-15.32	288.26	4.42	-10.90
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(F)=C1F	REAL250004929824	0	29	0.0	-17.66	253.71	3.35	-14.31
CC1CCS(=O)(=O)N1C(=O)CC1CCCC(C)C1	REAL250004929825	0	41	0.0	-12.02	308.06	4.91	-7.11
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(F)F)C=C1	REAL250004929826	0	32	0.0	-16.06	268.92	4.05	-12.01
CC(C)C1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004929827	0	34	0.0	-17.08	288.80	3.32	-13.76
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1F	REAL250004929828	0	38	0.0	-14.82	307.28	5.30	-9.52
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(Cl)=C1	REAL250004929829	0	32	0.0	-14.06	284.06	4.53	-9.53
CC1=NOC(C)=C1C(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929830	0	37	0.0	-13.58	289.93	3.19	-10.39
CC1=NN2C=CC=NC2=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929831	0	34	0.0	-25.82	291.62	2.72	-23.10
CC1CCS(=O)(=O)N1C(=O)C1CCOC2=CC=CC=C21	REAL250004929832	0	37	0.0	-15.82	295.11	3.61	-12.21
CCC1=CC=C(C(C)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929833	0	41	0.0	-12.85	324.74	5.95	-6.90
CCSC(C(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004929834	0	38	0.0	-13.36	297.68	4.20	-9.16
CC(C)CC(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929835	0	40	0.0	-11.95	302.44	4.32	-7.63
CCCCCCC(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929836	0	46	0.0	-11.99	349.78	6.16	-5.83
CC1=CC=C(F)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929837	0	32	0.0	-17.52	268.82	3.96	-13.56
CC1CCS(=O)(=O)N1C(=O)CCN1CCCC1=O	REAL250004929838	0	36	0.0	-20.32	293.45	2.09	-18.23
CC1=CC=C(C)C(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929839	0	38	0.0	-14.60	305.51	5.17	-9.43
CC(C)CCC(=O)NCC(=O)N1C(C)CCS1(=O)=O	REAL250004929840	0	41	0.0	-17.47	326.87	1.55	-15.92
CC1CCS(=O)(=O)N1C(=O)CC1CC2CCC1C2	REAL250004929841	0	39	0.0	-12.33	292.73	4.63	-7.70
CC1CCS(=O)(=O)N1C(=O)CCCN1C=CC=N1	REAL250004929842	0	35	0.0	-18.13	291.29	2.80	-15.33
CCOCCOC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929843	0	39	0.0	-30.62	308.88	1.65	-28.97
CC1=CC=C(C(C)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929844	0	38	0.0	-13.10	303.27	5.18	-7.92
CNC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004929845	0	35	0.0	-18.02	289.64	-0.45	-18.47
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1Cl	REAL250004929846	0	32	0.0	-14.93	271.18	4.18	-10.75
CC1CCS(=O)(=O)N1C(=O)C1=CC=CN(C)C1=O	REAL250004929847	0	32	0.0	-29.68	270.09	2.03	-27.65
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C(F)F)=C1	REAL250004929848	0	32	0.0	-16.61	267.91	3.94	-12.67
CCC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004929849	0	41	0.0	-12.90	321.36	5.84	-7.06
CC1CCS(=O)(=O)N1C(=O)C1CCC2=CC=CC=C21	REAL250004929850	0	36	0.0	-15.15	288.90	5.01	-10.14
COC(=O)NCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929851	0	33	0.0	-17.37	278.96	-1.25	-18.62
CC(=O)N1CCCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004929852	0	39	0.0	-20.83	297.45	2.37	-18.46
CC1CCS(=O)(=O)N1C(=O)CN1N=CC2=CC=CC=C21	REAL250004929853	0	35	0.0	-19.68	296.01	3.59	-16.09
CC1=CC=CC=C1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929854	0	38	0.0	-13.70	304.17	5.30	-8.40
COC(=O)N(C)CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929855	0	39	0.0	-19.03	320.38	2.15	-16.88
COC(=O)NCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929856	0	36	0.0	-16.99	300.46	-0.45	-17.44
CC1CCS(=O)(=O)N1C(=O)CC1=CCCCC1	REAL250004929857	0	36	0.0	-13.19	283.29	4.26	-8.93
CC1CCS(=O)(=O)N1C(=O)CCCC(C)(C)C	REAL250004929858	0	40	0.0	-12.34	305.56	4.27	-8.07
COC(=O)CSCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929859	0	35	0.0	-17.65	307.32	3.19	-14.46
CCC(CC(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004929860	0	40	0.0	-11.54	290.60	3.93	-7.61
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C2CC2)S1	REAL250004929861	0	32	0.0	-15.22	275.02	3.12	-12.10
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004929862	0	34	0.0	-22.66	279.74	1.50	-21.16
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1F	REAL250004929863	0	32	0.0	-14.50	262.44	3.77	-10.73
CC1CCS(=O)(=O)N1C(=O)COCC1CCCO1	REAL250004929864	0	37	0.0	-18.69	299.05	1.76	-16.93
CC1CCS(=O)(=O)N1C(=O)C1=COC2=CC=CC=C12	REAL250004929865	0	32	0.0	-18.38	263.81	3.61	-14.77
CC1CCS(=O)(=O)N1C(=O)C1COC2=CC=CC=C21	REAL250004929866	0	34	0.0	-16.64	280.74	2.96	-13.68
CCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004929867	0	39	0.0	-16.15	307.08	4.05	-12.10
CC1CCS(=O)(=O)N1C(=O)C=CC1CCOCC1	REAL250004929868	0	37	0.0	-14.74	295.36	2.50	-12.24
CC1CCS(=O)(=O)N1C(=O)CCCS(C)(=O)=O	REAL250004929869	0	34	0.0	-24.22	292.47	-0.64	-24.86
CC1=NN(C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929870	0	32	0.0	-17.01	258.18	1.49	-15.52
CSC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929871	0	30	0.0	-15.39	266.37	3.68	-11.71
CC(CC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929872	0	38	0.0	-23.39	297.16	4.60	-18.79
CCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004929873	0	32	0.0	-16.54	261.44	1.75	-14.79
COC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004929874	0	31	0.0	-17.80	256.82	-2.24	-20.04
CC1CCS(=O)(=O)N1C(=O)CCCN1C=CC=CC1=O	REAL250004929875	0	38	0.0	-23.96	314.10	3.90	-20.06
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(Cl)N=C1	REAL250004929876	0	31	0.0	-15.32	279.11	2.66	-12.66
CC1CCS(=O)(=O)N1C(=O)C1=CN2C=NN=C2C=C1	REAL250004929877	0	31	0.0	-19.49	268.16	4.43	-15.06
CC1CCS(=O)(=O)N1C(=O)COC1CCCCC1C	REAL250004929878	0	42	0.0	-14.99	323.66	4.60	-10.39
CC(C)NC(=O)CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929879	0	41	0.0	-20.13	330.56	1.78	-18.35
CC1CCS(=O)(=O)N1C(=O)CC1CCOCC1	REAL250004929880	0	36	0.0	-13.07	278.30	1.91	-11.16
CC1CCS(=O)(=O)N1C(=O)CCC1=CSC=N1	REAL250004929881	0	31	0.0	-15.72	273.11	1.85	-13.87
CC1=NN=C2C=CC(C(=O)N3C(C)CCS3(=O)=O)=CN12	REAL250004929882	0	34	0.0	-20.14	288.65	4.29	-15.85
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1F	REAL250004929883	0	35	0.0	-15.69	286.43	4.55	-11.14
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC2=CC=CC=C21	REAL250004929884	0	34	0.0	-18.60	276.40	4.88	-13.72
CCNC(=O)CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929885	0	38	0.0	-20.17	309.93	0.98	-19.19
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004929886	0	36	0.0	-15.65	289.31	3.13	-12.52
CC1CCS(=O)(=O)N1C(=O)CCC(=O)C1=CC=CC=C1	REAL250004929887	0	37	0.0	-17.52	309.03	4.65	-12.87
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=CC=C21	REAL250004929888	0	33	0.0	-15.82	272.91	4.51	-11.31
CC1CCS(=O)(=O)N1C(=O)C1CCCC(C)C1	REAL250004929889	0	38	0.0	-24.76	274.64	3.31	-21.45
CC1=NN(C)C=C1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929890	0	38	0.0	-17.37	311.76	3.14	-14.23
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC(F)=C1	REAL250004929891	0	38	0.0	-13.49	308.64	5.34	-8.15
CC1=NC(CCC(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004929892	0	34	0.0	-15.93	295.06	2.56	-13.37
CC(=CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1C	REAL250004929893	0	39	0.0	-14.96	314.78	5.83	-9.13
CC1CCS(=O)(=O)N1C(=O)COC1CCOCC1	REAL250004929894	0	37	0.0	-16.37	295.06	1.56	-14.81
CCCCC(CC)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929895	0	43	0.0	-11.96	324.95	5.23	-6.73
CC1CCS(=O)(=O)N1C(=O)CC1CCC2=CC=CC=C21	REAL250004929896	0	39	0.0	-13.62	308.71	5.78	-7.84
CC1CCS(=O)(=O)N1C(=O)COC1CCCC(C)C1	REAL250004929897	0	42	0.0	-15.25	322.63	4.65	-10.60
CC1=CC=CC=C1C(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929898	0	41	0.0	-13.23	319.68	5.80	-7.43
CC1CCS(=O)(=O)N1C(=O)C1CSC2=CC=CC=C21	REAL250004929899	0	34	0.0	-15.61	289.73	4.70	-10.91
CC1CCS(=O)(=O)N1C(=O)C1CCSCC1	REAL250004929900	0	33	0.0	-12.54	268.65	3.20	-9.34
CC(C)N1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004929901	0	35	0.0	-19.95	284.58	2.99	-16.96
CC(CC1CCCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929902	0	44	0.0	-12.36	325.74	5.37	-6.99
CC1CCS(=O)(=O)N1C(=O)CC1CCC(C)CC1	REAL250004929903	0	41	0.0	-12.06	308.05	4.91	-7.15
CC1=NOC(COCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004929904	0	34	0.0	-19.78	293.45	-0.06	-19.84
CC(CC1CCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929905	0	41	0.0	-11.78	307.12	4.90	-6.88
CCC(CC1CCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929906	0	44	0.0	-11.82	320.22	5.48	-6.34
CC1CCS(=O)(=O)N1C(=O)CCC1CCCCO1	REAL250004929907	0	39	0.0	-13.95	303.40	2.96	-10.99
CCC(OC1CCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929908	0	42	0.0	-13.24	319.82	4.61	-8.63
CC(OC1CCCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929909	0	42	0.0	-14.60	318.56	4.72	-9.88
CC(OC1CCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929910	0	39	0.0	-28.71	295.28	3.39	-25.32
COC1=CC=C(C(C)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929911	0	39	0.0	-13.65	311.32	3.80	-9.85
CC1CCS(=O)(=O)N1C(=O)C1CC2CCC1O2	REAL250004929912	0	34	0.0	-13.99	259.10	1.62	-12.37
CNC(=O)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929913	0	36	0.0	-25.69	292.22	1.41	-24.28
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC(F)=C1	REAL250004929914	0	35	0.0	-13.25	286.49	4.63	-8.62
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N=NN1C	REAL250004929915	0	31	0.0	-22.40	255.46	0.68	-21.72
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CS1	REAL250004929916	0	32	0.0	-12.94	273.90	3.76	-9.18
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(C=CO2)S1	REAL250004929917	0	29	0.0	-17.66	254.00	2.91	-14.75
CC(CC1=CC=CC=C1F)C(=O)N1C(C)CCS1(=O)=O	REAL250004929918	0	38	0.0	-24.73	297.72	4.52	-20.21
CC1=CC=CC(C(C)C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929919	0	38	0.0	-13.79	302.94	5.18	-8.61
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CSC=C1	REAL250004929920	0	32	0.0	-12.12	272.56	3.56	-8.56
CCOC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004929921	0	35	0.0	-15.52	284.54	0.77	-14.75
CCCCSCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929922	0	38	0.0	-13.16	316.53	4.74	-8.42
CC1CCS(=O)(=O)N1C(=O)C=CC1CCCCC1	REAL250004929923	0	39	0.0	-13.80	304.41	4.89	-8.91
CSCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929924	0	35	0.0	-13.44	295.06	3.82	-9.62
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004929925	0	36	0.0	-20.70	295.41	5.01	-15.69
CCCNC(=O)CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929926	0	41	0.0	-20.07	331.43	1.74	-18.33
CC(=O)C1=CSC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929927	0	31	0.0	-19.43	270.66	3.12	-16.31
CC1=NC(C(=O)N2C(C)CCS2(=O)=O)=C2C=CC=CN12	REAL250004929928	0	35	0.0	-24.87	288.48	5.33	-19.54
CC1CCS(=O)(=O)N1C(=O)CCCOC1=CC=CN=C1	REAL250004929929	0	38	0.0	-16.21	313.65	2.64	-13.57
CC1CCS(=O)(=O)N1C(=O)C1CCC(C)CC1	REAL250004929930	0	38	0.0	-12.48	288.52	4.14	-8.34
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CC=CN2N=C1	REAL250004929931	0	32	0.0	-23.28	262.27	2.89	-20.39
CC1CCS(=O)(=O)N1C(=O)C1CCCCCCC1	REAL250004929932	0	41	0.0	-12.09	287.97	4.38	-7.71
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CO1	REAL250004929933	0	32	0.0	-15.67	265.92	3.29	-12.38
CC1=CC(F)=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929934	0	32	0.0	-15.06	263.54	3.80	-11.26
CC1CCC(CCC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929935	0	39	0.0	-14.60	306.49	2.91	-11.69
CCCC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929936	0	34	0.0	-14.66	286.81	2.98	-11.68
CCCCCCC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929937	0	43	0.0	-12.27	330.21	5.41	-6.86
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C=CSC2=C1	REAL250004929938	0	31	0.0	-19.43	267.47	2.43	-17.00
CC1CCS(=O)(=O)N1C(=O)CCC1CCOCC1	REAL250004929939	0	39	0.0	-13.54	300.72	2.62	-10.92
CC1=CC=C(C(C)C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929940	0	35	0.0	-16.19	287.86	4.09	-12.10
CC1CCS(=O)(=O)N1C(=O)CCCC1CCCC1	REAL250004929941	0	41	0.0	-12.37	315.50	5.22	-7.15
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004929942	0	36	0.0	-19.92	294.83	3.62	-16.30
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(F)=C1Cl	REAL250004929943	0	29	0.0	-15.99	262.00	3.76	-12.23
CCCCCC(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929944	0	43	0.0	-11.98	328.28	5.38	-6.60
CC(C(=O)N1C(C)CCS1(=O)=O)C1CCCC1	REAL250004929945	0	38	0.0	-24.82	280.87	3.46	-21.36
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1	REAL250004929946	0	32	0.0	-17.26	268.81	3.97	-13.29
CC1=CSC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929947	0	29	0.0	-14.71	250.43	2.88	-11.83
CC1CCS(=O)(=O)N1C(=O)CC1=CC(F)=CC=C1F	REAL250004929948	0	32	0.0	-14.81	279.19	4.11	-10.70
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C#N)S1	REAL250004929949	0	27	0.0	-14.88	248.16	3.18	-11.70
CC1=CC(C)=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929950	0	32	0.0	-17.69	262.94	4.01	-13.68
CC1CCS(=O)(=O)N1C(=O)C1=CN(CC(N)=O)N=N1	REAL250004929951	0	32	0.0	-33.11	276.87	-2.76	-35.87
C#CCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929952	0	35	0.0	-16.93	291.81	3.92	-13.01
C=CCOCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929953	0	36	0.0	-14.14	297.26	2.41	-11.73
CC1CCS(=O)(=O)N1C(=O)C1CC1C1CCCCC1	REAL250004929954	0	42	0.0	-11.67	308.45	5.38	-6.29
CC(C)CC(=O)NCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929955	0	41	0.0	-18.49	326.66	1.51	-16.98
CC1CCS(=O)(=O)N1C(=O)CCC(F)(F)F	REAL250004929956	0	28	0.0	-12.85	246.96	2.19	-10.66
CC1CCS(=O)(=O)N1C(=O)CC1CCCCCC1	REAL250004929957	0	41	0.0	-12.10	299.59	4.67	-7.43
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CN(C)N=C1	REAL250004929958	0	35	0.0	-15.11	288.78	2.31	-12.80
CC1CCS(=O)(=O)N1C(=O)CCC1=COC=C1	REAL250004929959	0	32	0.0	-14.86	269.53	2.78	-12.08
CC1CCS(=O)(=O)N1C(=O)CCC1CCCOC1	REAL250004929960	0	39	0.0	-13.42	300.64	2.63	-10.79
CC1=CC=CN=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929961	0	31	0.0	-19.34	261.34	2.09	-17.25
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004929962	0	34	0.0	-17.45	280.14	2.21	-15.24
CC1CCS(=O)(=O)N1C(=O)CCOC1CCOCC1	REAL250004929963	0	40	0.0	-14.74	316.01	1.36	-13.38
CC1CCS(=O)(=O)N1C(=O)C1C(C)(C)C1(C)C	REAL250004929964	0	38	0.0	-12.90	287.14	3.97	-8.93
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(F)C=C1F	REAL250004929965	0	32	0.0	-14.51	274.10	3.99	-10.52
CC1CCS(=O)(=O)N1C(=O)CCC1CCOC1	REAL250004929966	0	36	0.0	-14.10	282.84	1.82	-12.28
CC1CCS(=O)(=O)N1C(=O)C1=CC(C#N)=CS1	REAL250004929967	0	27	0.0	-14.38	247.46	3.00	-11.38
CC(C)C1=NN(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929968	0	38	0.0	-16.56	297.45	2.86	-13.70
CC(C)C1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004929969	0	38	0.0	-19.66	303.98	3.36	-16.30
COC1=CSC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929970	0	30	0.0	-15.04	257.09	1.93	-13.11
CC(C)CCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929971	0	43	0.0	-12.35	332.39	5.43	-6.92
CC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929972	0	35	0.0	-15.19	291.47	3.77	-11.42
COC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004929973	0	32	0.0	-16.15	256.93	1.97	-14.18
CC1CCS(=O)(=O)N1C(=O)COC1CCOC1	REAL250004929974	0	34	0.0	-17.74	277.42	0.74	-17.00
CC1CCS(=O)(=O)N1C(=O)C1CC12CCCC2	REAL250004929975	0	36	0.0	-13.07	280.00	4.31	-8.76
CC1CCS(=O)(=O)N1C(=O)C1CC(F)(F)C1	REAL250004929976	0	29	0.0	-12.30	244.48	2.54	-9.76
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCCC2=NN1C	REAL250004929977	0	39	0.0	-17.60	311.41	3.30	-14.30
CCC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929978	0	41	0.0	-15.50	313.38	5.69	-9.81
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(Cl)=C1F	REAL250004929979	0	29	0.0	-16.82	263.60	3.78	-13.04
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(F)C=C1F	REAL250004929980	0	32	0.0	-15.04	279.22	4.13	-10.91
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(F)C(F)=C1	REAL250004929981	0	32	0.0	-14.92	280.04	4.14	-10.78
CC1CCS(=O)(=O)N1C(=O)CC1=C(F)C=CC=C1F	REAL250004929982	0	32	0.0	-17.18	278.02	4.07	-13.11
CC1CCS(=O)(=O)N1C(=O)C1CC1CC1=CC=CC=C1	REAL250004929983	0	39	0.0	-13.39	314.67	6.25	-7.14
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(F)=C1F	REAL250004929984	0	32	0.0	-17.85	279.04	4.12	-13.73
CC(C)CC(C)OCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929985	0	44	0.0	-13.35	342.60	3.93	-9.42
CC1CCS(=O)(=O)N1C(=O)CC1CCCCO1	REAL250004929986	0	36	0.0	-14.52	281.47	2.85	-11.67
CCN(CC)C(=O)CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929987	0	41	0.0	-18.38	326.49	3.23	-15.15
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1F	REAL250004929988	0	33	0.0	-15.54	271.47	2.43	-13.11
CC1=CC(Cl)=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929989	0	32	0.0	-14.77	273.86	4.24	-10.53
CC1CCS(=O)(=O)N1C(=O)C1=NN(C2CCCC2)C=C1	REAL250004929990	0	39	0.0	-19.09	307.29	4.27	-14.82
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1C1CCCC1	REAL250004929991	0	39	0.0	-16.00	299.59	3.87	-12.13
CC(C)N1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929992	0	35	0.0	-16.22	276.80	2.55	-13.67
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CN=C1	REAL250004929993	0	31	0.0	-15.71	262.16	2.23	-13.48
CC1CCS(=O)(=O)N1C(=O)C1CCC(C)(C)CC1	REAL250004929994	0	41	0.0	-12.36	301.69	4.42	-7.94
CC1CCS(=O)(=O)N1C(=O)C1CCNC(=O)C1	REAL250004929995	0	33	0.0	-17.48	264.78	-0.44	-17.92
CCC(CC)N1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929996	0	41	0.0	-15.93	315.95	4.08	-11.85
CC1=NOC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004929997	0	33	0.0	-15.68	280.37	0.42	-15.26
CC(C)OC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929998	0	38	0.0	-17.37	299.69	2.15	-15.22
COC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929999	0	32	0.0	-18.26	280.18	3.34	-14.92
CC1=CC(F)=C(C(=O)N2C(C)CCS2(=O)=O)C=C1F	REAL250004930000	0	32	0.0	-16.36	274.10	4.00	-12.36
CCC(CC)N1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930001	0	41	0.0	-19.55	321.67	4.34	-15.21
CC(C)OC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004930002	0	38	0.0	-15.62	304.68	1.70	-13.92
CNC(=O)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930003	0	35	0.0	-18.12	287.73	1.36	-16.76
CC(C)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930004	0	37	0.0	-17.22	295.53	4.44	-12.78
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC(F)=C1	REAL250004930005	0	28	0.0	-15.13	237.00	1.38	-13.75
CC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930006	0	31	0.0	-16.12	252.04	1.96	-14.16
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1Cl	REAL250004930007	0	32	0.0	-14.42	271.17	4.16	-10.26
CC1CCC(CC(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930008	0	38	0.0	-12.15	291.12	4.27	-7.88
CC1CCC(=CC(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930009	0	36	0.0	-13.96	283.51	4.23	-9.73
CC1CCS(=O)(=O)N1C(=O)CNC(=O)C1=CC=CC=C1	REAL250004930010	0	36	0.0	-18.68	301.75	1.81	-16.87
CC1CCS(=O)(=O)N1C(=O)CCC1=NN=CN1	REAL250004930011	0	31	0.0	-21.27	262.80	2.23	-19.04
CC1CCS(=O)(=O)N1C(=O)CCC1=NNC=N1	REAL250004930011	1	31	0.0	-19.46	263.41	1.85	-17.61
CC1CCS(=O)(=O)N1C(=O)CC1CCSCC1	REAL250004930012	0	36	0.0	-12.62	287.10	3.98	-8.64
CCOC(CC(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004930013	0	41	0.0	-13.45	314.85	3.66	-9.79
CC1CCS(=O)(=O)N1C(=O)CN1C=C(C2CC2)N=N1	REAL250004930014	0	35	0.0	-21.15	293.33	2.20	-18.95
CC1=C(C)OC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930015	0	32	0.0	-17.88	264.74	3.93	-13.95
COC(=O)CC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930016	0	34	0.0	-15.55	277.27	2.31	-13.24
C=CCC(CC=C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930017	0	36	0.0	-12.75	290.77	4.05	-8.70
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2SC=CC2=C1	REAL250004930018	0	32	0.0	-16.70	272.80	4.42	-12.28
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2CC2)S1	REAL250004930019	0	33	0.0	-15.11	278.27	4.91	-10.20
CC1CCS(=O)(=O)N1C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004930020	0	29	0.0	-14.16	258.92	3.65	-10.51
CCC1CCC(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930021	0	36	0.0	-15.05	278.63	3.22	-11.83
CC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1F	REAL250004930022	0	32	0.0	-17.85	267.73	3.93	-13.92
CCN1N=CC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004930023	0	36	0.0	-16.65	301.58	2.99	-13.66
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1CC(C)C	REAL250004930024	0	41	0.0	-18.96	309.98	3.29	-15.67
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N=C1	REAL250004930025	0	31	0.0	-17.02	256.86	3.30	-13.72
CC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930026	0	32	0.0	-16.55	269.99	2.98	-13.57
CC1CCS(=O)(=O)N1C(=O)CSCC(F)(F)F	REAL250004930027	0	29	0.0	-15.25	270.78	2.81	-12.44
CCCC(C(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004930028	0	40	0.0	-11.94	291.59	4.11	-7.83
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1F	REAL250004930029	0	35	0.0	-14.78	282.73	4.41	-10.37
CC(C)N1C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930030	0	36	0.0	-17.66	280.03	4.06	-13.60
CC1=CC=C(Cl)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930031	0	32	0.0	-15.18	275.47	4.37	-10.81
COC1=NC=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930032	0	32	0.0	-18.66	267.79	0.06	-18.60
CCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930033	0	35	0.0	-17.21	284.79	0.64	-16.57
CC(C)[C@H]1CC[C@H](C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930034	0	44	0.0	-12.21	322.23	5.30	-6.91
CC1CCS(=O)(=O)N1C(=O)CN(C)C(=O)C1CC1	REAL250004930035	0	36	0.0	-20.51	295.27	2.60	-17.91
CC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1Cl	REAL250004930036	0	32	0.0	-16.26	274.88	4.29	-11.97
CC1CCS(=O)(=O)N1C(=O)CC1(C)CCCCC1	REAL250004930037	0	41	0.0	-11.55	295.19	4.55	-7.00
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004930038	0	35	0.0	-25.16	284.15	4.39	-20.77
CC1CCS(=O)(=O)N1C(=O)C1SCCS1	REAL250004930039	0	28	0.0	-15.95	247.27	2.75	-13.20
CC(C(=O)N1C(C)CCS1(=O)=O)C1CCOCC1	REAL250004930040	0	39	0.0	-24.42	286.44	1.68	-22.74
C=CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930041	0	39	0.0	-13.09	316.73	5.85	-7.24
CC1CCS(=O)(=O)N1C(=O)C1CSCCS1	REAL250004930042	0	31	0.0	-14.47	270.01	3.07	-11.40
CSC(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930043	0	32	0.0	-13.90	267.89	2.82	-11.08
CCN(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930044	0	40	0.0	-14.63	320.02	5.16	-9.47
CC1=CN2C(C(=O)N3C(C)CCS3(=O)=O)=CN=C2C=C1	REAL250004930045	0	35	0.0	-23.08	281.68	4.07	-19.01
CCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930046	0	34	0.0	-21.32	282.86	1.81	-19.51
CC1=CC(F)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930047	0	32	0.0	-13.88	266.29	3.88	-10.00
CC(C)OC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930048	0	38	0.0	-15.16	294.04	3.77	-11.39
CCC(SC)C(=O)N1C(C)CCS1(=O)=O	REAL250004930049	0	32	0.0	-12.67	263.64	2.95	-9.72
CC(C)C1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930050	0	34	0.0	-14.77	286.08	2.81	-11.96
CC1CCS(=O)(=O)N1C(=O)COC1(C)CCC1	REAL250004930051	0	36	0.0	-15.61	284.50	3.10	-12.51
CCCCN1N=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930052	0	41	0.0	-18.96	320.24	3.79	-15.17
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(N)=O)O1	REAL250004930053	0	30	0.0	-16.64	261.85	-0.65	-17.29
CC1=C2NC(C(=O)N3C(C)CCS3(=O)=O)=CC2=CC=C1	REAL250004930054	0	36	0.0	-18.11	290.89	4.53	-13.58
CCC(=O)N1CCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930055	0	39	0.0	-19.64	310.85	2.33	-17.31
CC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930056	0	37	0.0	-15.49	289.76	3.20	-12.29
CC1=C(C2CC2C(=O)N2C(C)CCS2(=O)=O)SC=C1	REAL250004930057	0	36	0.0	-14.32	305.99	5.07	-9.25
CC1CCS(=O)(=O)N1C(=O)CC1CCC(C)(C)CC1	REAL250004930058	0	44	0.0	-11.96	321.22	5.19	-6.77
CC1=CC(Cl)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930059	0	32	0.0	-13.65	276.60	4.34	-9.31
CC(CCC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930060	0	41	0.0	-13.57	324.52	5.95	-7.62
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004930061	0	32	0.0	-22.58	273.45	0.78	-21.80
CCOC(=O)NCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930062	0	39	0.0	-16.75	322.33	0.48	-16.27
CC1CCS(=O)(=O)N1C(=O)CC1CCCCC1(C)C	REAL250004930063	0	44	0.0	-11.92	313.95	4.94	-6.98
CC1CCS(=O)(=O)N1C(=O)CC1CSCCS1	REAL250004930064	0	34	0.0	-13.89	289.77	3.88	-10.01
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCCN2N=C1	REAL250004930065	0	36	0.0	-19.47	278.68	2.52	-16.95
CC1=NC(C(=O)N2C(C)CCS2(=O)=O)=C(C)S1	REAL250004930066	0	31	0.0	-17.08	264.70	2.81	-14.27
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)SC=N1	REAL250004930067	0	31	0.0	-14.49	260.21	2.06	-12.43
CCCC1CC(C(=O)N2C(C)CCS2(=O)=O)CCO1	REAL250004930068	0	42	0.0	-12.90	314.40	3.42	-9.48
CC1CCS(=O)(=O)N1C(=O)CCCC1=CSC=C1	REAL250004930069	0	35	0.0	-13.56	300.28	4.54	-9.02
CC(=O)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930070	0	34	0.0	-23.74	275.43	3.56	-20.18
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930071	0	34	0.0	-17.13	275.22	3.52	-13.61
CCC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930072	0	37	0.0	-16.97	297.82	4.40	-12.57
CC(=O)CCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930073	0	42	0.0	-17.50	338.03	4.84	-12.66
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1	REAL250004930074	0	34	0.0	-18.20	287.80	3.67	-14.53
CC1=CC=NC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004930075	0	35	0.0	-17.23	289.94	3.25	-13.98
COC(=O)C1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930076	0	33	0.0	-15.42	286.04	1.40	-14.02
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(C2CC2)=C1	REAL250004930077	0	35	0.0	-15.72	280.14	3.41	-12.31
CC1CCS(=O)(=O)N1C(=O)C1CCCCS1	REAL250004930078	0	33	0.0	-14.40	268.50	3.33	-11.07
CCC(C)CCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930079	0	43	0.0	-12.36	329.13	5.31	-7.05
CC1CCS(=O)(=O)N1C(=O)CN(C)C1CCSC1	REAL250004930080	0	38	0.0	-13.77	300.17	1.77	-12.00
CC1=CC(C)=C(CC(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004930081	0	41	0.0	-14.57	322.85	5.72	-8.85
COCCCOCC(=O)N1C(C)CCS1(=O)=O	REAL250004930082	0	36	0.0	-16.91	297.08	1.16	-15.75
CCCCCC(CC)C(=O)N1C(C)CCS1(=O)=O	REAL250004930083	0	43	0.0	-12.00	322.03	5.21	-6.79
CC1=CC=C(CC(C)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930084	0	41	0.0	-23.32	318.61	5.28	-18.04
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(Cl)=N1	REAL250004930085	0	28	0.0	-17.28	252.28	3.05	-14.23
CC1CCS(=O)(=O)N1C(=O)C1CCC(=O)C(C)C1	REAL250004930086	0	37	0.0	-14.21	288.99	3.35	-10.86
CC1CCS(=O)(=O)N1C(=O)C1=NN(C(F)F)C=C1	REAL250004930087	0	29	0.0	-19.97	256.99	1.78	-18.19
C=CCCOCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930088	0	42	0.0	-13.43	340.17	3.98	-9.45
CCC(C)N1N=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004930089	0	41	0.0	-19.81	324.31	4.32	-15.49
CC1CCS(=O)(=O)N1C(=O)C(F)CC1=CC=CC=C1	REAL250004930090	0	35	0.0	-15.42	294.08	4.82	-10.60
COCCCC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930091	0	38	0.0	-13.47	299.38	2.14	-11.33
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CC2=CN=CN21	REAL250004930092	1	35	0.0	-17.34	287.17	5.03	-12.31
CC1CCS(=O)(=O)N1C(=O)CSC1=NN=NN1C	REAL250004930093	0	31	0.0	-19.04	280.69	0.64	-18.40
CC1CCS(=O)(=O)N1C(=O)CN1CCC2=CC=CC=C21	REAL250004930094	0	38	0.0	-15.16	301.65	3.22	-11.94
CC1CCS(=O)(=O)N1C(=O)CN(C)C1=CC=CC=C1	REAL250004930095	0	37	0.0	-15.16	297.95	4.23	-10.93
CSC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004930096	0	32	0.0	-15.35	273.88	2.51	-12.84
CCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1CC	REAL250004930097	0	41	0.0	-16.06	312.73	5.64	-10.42
CC1=CC(CCC(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1	REAL250004930098	0	41	0.0	-13.99	331.61	6.15	-7.84
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(=O)N1	REAL250004930099	0	32	0.0	-22.34	273.27	0.69	-21.65
CCCC(CCC)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930100	0	43	0.0	-11.84	320.87	5.11	-6.73
CC1CCS(=O)(=O)N1C(=O)CCCC(F)(F)F	REAL250004930101	0	31	0.0	-13.94	268.46	2.97	-10.97
CCCC(=CC(=O)N1C(C)CCS1(=O)=O)CCC	REAL250004930102	0	41	0.0	-13.28	319.99	5.34	-7.94
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004930103	0	33	0.0	-21.82	271.99	1.51	-20.31
CC1CCS(=O)(=O)N1C(=O)C1CCC(=O)CC1C	REAL250004930104	0	37	0.0	-14.07	286.62	3.10	-10.97
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2N=S=NC2=C1	REAL250004930105	0	30	0.0	-18.57	260.32	1.38	-17.19
CC1CCS(=O)(=O)N1C(=O)C=C1CCSCC1	REAL250004930106	0	34	0.0	-13.49	278.36	3.83	-9.66
CSC(C)CCC(=O)N1C(C)CCS1(=O)=O	REAL250004930107	0	35	0.0	-13.97	289.81	3.58	-10.39
COC1=C(C)C=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004930108	0	39	0.0	-16.25	308.27	4.05	-12.20
CC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004930109	0	33	0.0	-16.33	270.77	1.74	-14.59
CC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930110	0	31	0.0	-17.64	258.00	0.55	-17.09
CC1CCS(=O)(=O)N1C(=O)CN1N=CN(C)C1=O	REAL250004930111	0	32	0.0	-25.82	275.93	2.44	-23.38
CC1=CC=CC(C)=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930112	0	38	0.0	-14.45	301.49	5.05	-9.40
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC=C1CC#N	REAL250004930113	0	36	0.0	-17.57	303.92	4.90	-12.67
CCC1=NN(C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930114	0	35	0.0	-16.76	279.65	2.22	-14.54
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1C(C)C	REAL250004930115	0	38	0.0	-19.25	297.59	2.93	-16.32
CC1=CC(C=CC(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1	REAL250004930116	0	39	0.0	-15.70	319.96	5.82	-9.88
COCC(=O)N(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930117	0	36	0.0	-23.47	298.22	1.25	-22.22
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CN=C1	REAL250004930118	0	34	0.0	-15.13	283.63	3.05	-12.08
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004930119	0	34	0.0	-19.50	277.00	3.42	-16.08
COC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1F	REAL250004930120	0	33	0.0	-20.13	276.70	2.60	-17.53
CC1CCS(=O)(=O)N1C(=O)C1CCCC(C)(C)C1	REAL250004930121	0	41	0.0	-12.24	300.31	4.45	-7.79
CC1CCS(=O)(=O)N1C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004930122	0	32	0.0	-18.67	278.00	1.55	-17.12
CC1CCS(=O)(=O)N1C(=O)CCC1=CN=CC(F)=C1	REAL250004930123	0	34	0.0	-14.09	290.06	3.11	-10.98
CC1CCS(=O)(=O)N1C(=O)C1CCC2CCCCC2C1	REAL250004930124	0	45	0.0	-11.29	318.20	5.80	-5.49
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004930125	0	29	0.0	-13.26	258.34	3.64	-9.62
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CN=CN2C=C1	REAL250004930126	0	32	0.0	-18.78	274.20	4.63	-14.15
COC(=O)N[C@@H](C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930127	0	33	0.0	-16.65	272.86	-1.01	-17.66
CC1CCS(=O)(=O)N1C(=O)CCCSC(C)(C)C	REAL250004930128	0	41	0.0	-13.70	329.90	5.02	-8.68
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC2=CC=CC=C21	REAL250004930129	0	34	0.0	-20.56	280.60	3.66	-16.90
CC(C(=O)N1C(C)CCS1(=O)=O)=C1CCCC1	REAL250004930130	0	36	0.0	-13.52	281.32	4.25	-9.27
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=NC=C1	REAL250004930131	0	34	0.0	-14.88	283.68	3.06	-11.82
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC=N1	REAL250004930132	0	34	0.0	-16.26	283.00	3.06	-13.20
CC1=CC=C2OC(C(=O)N3C(C)CCS3(=O)=O)=CC2=N1	REAL250004930133	0	34	0.0	-20.41	286.58	3.69	-16.72
C=C(C)C(CC(=O)N1C(C)CCS1(=O)=O)OCC	REAL250004930134	0	39	0.0	-13.70	314.43	3.67	-10.03
CCC(CC)C(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930135	0	40	0.0	-24.16	286.15	3.33	-20.83
CC1=C(CCC(=O)N2C(C)CCS2(=O)=O)C=NN1C	REAL250004930136	0	38	0.0	-17.14	309.07	3.02	-14.12
COC1CCC(CC(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930137	0	42	0.0	-13.40	317.60	3.44	-9.96
CC1CCS(=O)(=O)N1C(=O)C1CCOC(C)C1	REAL250004930138	0	36	0.0	-13.37	278.33	1.96	-11.41
CC1=C(C=CC(=O)N2C(C)CCS2(=O)=O)C=NN1C	REAL250004930139	0	36	0.0	-19.76	298.86	2.78	-16.98
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004930140	0	34	0.0	-23.80	279.04	3.57	-20.23
CCC1=CC=C(C=CC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930141	0	36	0.0	-18.19	303.06	4.30	-13.89
CC1CCS(=O)(=O)N1C(=O)C1=CC=[N+]([O-])C=C1	REAL250004930142	0	29	0.0	-22.60	242.11	1.76	-20.84
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(N(C)C)=C1	REAL250004930143	0	36	0.0	-16.95	284.49	2.93	-14.02
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2N=CNC2=N1	REAL250004930144	0	31	0.0	-20.20	260.95	3.32	-16.88
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2N=CN=C2N1	REAL250004930144	1	31	0.0	-20.45	269.16	2.03	-18.42
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NNN=C2N=C1	REAL250004930145	0	30	0.0	-18.41	250.66	-0.38	-18.79
CC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930146	0	35	0.0	-14.77	289.44	4.76	-10.01
COC(=O)C1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930147	0	34	0.0	-18.13	285.75	1.84	-16.29
CC1CCS(=O)(=O)N1C(=O)CCC(=O)C1=CC=CN=C1	REAL250004930148	0	36	0.0	-17.56	304.03	2.89	-14.67
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N(C)C)C=N1	REAL250004930149	0	36	0.0	-17.99	287.93	3.06	-14.93
CC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)N=C1C	REAL250004930150	0	36	0.0	-20.18	295.19	1.31	-18.87
CC1CCS(=O)(=O)N1C(=O)C1CC12CCOC2	REAL250004930151	0	34	0.0	-13.32	271.29	1.73	-11.59
CC1CCS(=O)(=O)N1C(=O)C1=C2SC=CC2=CC=C1	REAL250004930152	0	32	0.0	-18.20	278.31	4.59	-13.61
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004930153	0	34	0.0	-17.83	295.54	4.69	-13.14
CCC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930154	0	38	0.0	-14.20	310.29	5.46	-8.74
CC1=C(C(=O)N2C(C)CCS2(=O)=O)OC(C2CC2)=N1	REAL250004930155	0	35	0.0	-17.96	289.29	2.28	-15.68
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C2COCC2=C1	REAL250004930156	0	37	0.0	-15.43	303.30	3.32	-12.11
CC(CCC(C)(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930157	0	43	0.0	-24.39	314.07	4.09	-20.30
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004930158	0	34	0.0	-19.00	278.86	1.64	-17.36
CC1CCS(=O)(=O)N1C(=O)CC1CCOC(C)(C)C1	REAL250004930159	0	42	0.0	-12.95	313.05	3.06	-9.89
CC1CCS(=O)(=O)N1C(=O)CNC(=O)C1=CC=CO1	REAL250004930160	0	33	0.0	-18.64	285.98	-0.19	-18.83
CC1CCS(=O)(=O)N1C(=O)CN1CCOCC1	REAL250004930161	0	35	0.0	-14.15	273.87	-1.02	-15.17
CCC(C(=O)N1C(C)CCS1(=O)=O)N(CC)CC	REAL250004930162	1	42	0.0	-12.81	301.86	2.24	-10.57
CC1CCS(=O)(=O)N1C(=O)C1=COC(C(N)=O)=C1	REAL250004930163	0	30	0.0	-21.78	256.38	-1.97	-23.75
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC(C#N)C2)C1	REAL250004930164	0	37	0.0	-18.77	299.25	4.52	-14.25
CCC1CC(CC(=O)N2C(C)CCS2(=O)=O)CCO1	REAL250004930165	0	42	0.0	-12.85	320.25	3.50	-9.35
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C=CNC2=N1	REAL250004930166	0	32	0.0	-19.76	266.58	3.71	-16.05
CC1CCS(=O)(=O)N1C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004930167	0	29	0.0	-17.31	268.87	0.51	-16.80
CC1=NSC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930168	0	28	0.0	-13.79	244.26	1.52	-12.27
COC(=O)C1=NOC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930169	0	31	0.0	-17.03	274.92	2.27	-14.76
CCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004930170	0	35	0.0	-19.98	285.90	2.85	-17.13
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004930171	0	32	0.0	-23.60	266.88	0.59	-23.01
CC1CCS(=O)(=O)N1C(=O)C1COCCN1C	REAL250004930172	0	35	0.0	-14.99	268.99	-1.24	-16.23
CC1CCS(=O)(=O)N1C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004930173	0	32	0.0	-21.48	278.73	1.57	-19.91
C#CCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930174	0	36	0.0	-14.12	299.11	4.66	-9.46
CC1CCS(=O)(=O)N1C(=O)C1CC(C)CC(C)C1	REAL250004930175	0	41	0.0	-12.42	309.41	4.74	-7.68
CC1CCS(=O)(=O)N1C(=O)C1CCC(C)(C)C1	REAL250004930176	0	38	0.0	-12.53	289.61	4.04	-8.49
CCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930177	0	35	0.0	-16.12	282.94	2.50	-13.62
C[C@H](C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930178	0	35	0.0	-25.83	275.19	3.84	-21.99
C[C@@H](C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930179	0	35	0.0	-12.93	280.14	4.56	-8.37
CCC1CC(C(=O)N2C(C)CCS2(=O)=O)CCO1	REAL250004930180	0	39	0.0	-12.93	292.90	2.64	-10.29
CC(C)CN1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930181	0	38	0.0	-15.76	298.30	3.32	-12.44
CC(C)OCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930182	0	38	0.0	-13.95	304.63	2.58	-11.37
CC1=NN(C(C)(C)C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930183	0	41	0.0	-16.94	317.77	3.51	-13.43
CC(C)OC1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930184	0	37	0.0	-14.55	304.39	1.12	-13.43
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCCOC2=C1	REAL250004930185	0	34	0.0	-20.55	277.60	0.69	-19.86
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=CC=C2C1	REAL250004930186	0	36	0.0	-13.32	283.05	5.22	-8.10
COC1(CC(=O)N2C(C)CCS2(=O)=O)CCC1	REAL250004930187	0	36	0.0	-14.17	280.45	1.89	-12.28
CC1CCS(=O)(=O)N1C(=O)C1CCCOC1C	REAL250004930188	0	36	0.0	-27.89	265.56	2.02	-25.87
CC(=O)C(C)(C)CCC(=O)N1C(C)CCS1(=O)=O	REAL250004930189	0	39	0.0	-17.90	303.49	3.26	-14.64
CC1=CSC(C(=O)N2C(C)CCS2(=O)=O)=C1Cl	REAL250004930190	0	29	0.0	-14.57	260.18	3.72	-10.85
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004930191	0	39	0.0	-15.57	300.49	5.72	-9.85
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC=N1	REAL250004930192	0	34	0.0	-16.26	283.00	3.06	-13.20
CC1CCS(=O)(=O)N1C(=O)C1=CC(Cl)=CS1	REAL250004930193	0	26	0.0	-12.97	243.48	3.10	-9.87
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=NC=N1	REAL250004930194	0	33	0.0	-16.48	277.95	2.85	-13.63
CC1=CN2C=CN=C(C(=O)N3C(C)CCS3(=O)=O)C2=N1	REAL250004930195	0	34	0.0	-25.12	284.04	3.95	-21.17
CC1CCS(=O)(=O)N1C(=O)C1=CSC(Cl)=C1	REAL250004930196	0	26	0.0	-13.51	243.40	2.81	-10.70
CC1CCS(=O)(=O)N1C(=O)CCCCC1=NNN=C1	REAL250004930197	0	37	0.0	-16.35	305.58	1.45	-14.90
CC1CCS(=O)(=O)N1C(=O)CCCCC1=CNN=N1	REAL250004930197	1	37	0.0	-20.19	305.68	1.53	-18.66
COC1CCC(C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930198	0	39	0.0	-13.25	300.16	2.52	-10.73
CCN1C=C(CC(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930199	0	35	0.0	-17.26	291.75	2.68	-14.58
CC(C)N1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930200	0	35	0.0	-18.57	279.97	2.26	-16.31
CC1CCS(=O)(=O)N1C(=O)C1CCCC(C(N)=O)C1	REAL250004930201	0	39	0.0	-28.17	289.89	-0.63	-28.80
CCC1=CC=CC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930202	0	38	0.0	-14.23	303.13	5.16	-9.07
CC1CCS(=O)(=O)N1C(=O)C1=NOC2=C1CCCCC2	REAL250004930203	0	38	0.0	-18.85	292.43	4.30	-14.55
CC(=O)[C@@H]1C[C@H](C(=O)N2C(C)CCS2(=O)=O)C1(C)C	REAL250004930204	0	40	0.0	-15.14	294.87	4.99	-10.15
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CN1	REAL250004930205	0	31	0.0	-16.03	262.14	2.41	-13.62
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004930206	0	32	0.0	-22.28	276.54	4.96	-17.32
CC(=O)N1CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930207	0	33	0.0	-17.15	272.80	0.92	-16.23
COCCN1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930208	0	36	0.0	-15.95	289.99	0.86	-15.09
CC[C@H]1CC[C@H](C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930209	0	41	0.0	-12.29	305.74	4.83	-7.46
CC(C)C1(C)CC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930210	0	38	0.0	-12.77	290.48	4.16	-8.61
COCCN1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930211	0	36	0.0	-19.47	299.54	1.54	-17.93
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004930212	0	33	0.0	-20.04	268.14	-0.03	-20.07
CCN1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930213	0	32	0.0	-16.10	257.04	1.82	-14.28
CC1CCS(=O)(=O)N1C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004930214	0	31	0.0	-18.17	265.46	2.67	-15.50
CC1CCS(=O)(=O)N1C(=O)C1=CCCCCC1	REAL250004930215	0	36	0.0	-13.43	277.54	3.95	-9.48
CC1CCS(=O)(=O)N1C(=O)CCN1C=CN=N1	REAL250004930216	0	31	0.0	-19.57	263.59	0.77	-18.80
CCCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004930217	0	41	0.0	-16.24	322.42	3.87	-12.37
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CC=CC2=NN1C	REAL250004930218	0	35	0.0	-19.75	294.51	3.08	-16.67
CC1CCS(=O)(=O)N1C(=O)C1CCN(C)C1=O	REAL250004930219	0	33	0.0	-20.91	269.13	0.83	-20.08
CC1CCS(=O)(=O)N1C(=O)C1CCCC1(C)C	REAL250004930220	0	38	0.0	-11.84	280.38	3.87	-7.97
CC(=O)CC(C)(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930221	0	39	0.0	-15.97	295.88	3.52	-12.45
CC1CCS(=O)(=O)N1C(=O)C1=C2C=NC=CN2N=C1	REAL250004930222	0	31	0.0	-19.53	257.27	1.06	-18.47
CC1=C(C(=O)N2C(C)CCS2(=O)=O)OC(CC2CC2)=N1	REAL250004930223	0	38	0.0	-17.17	311.12	2.88	-14.29
CCOC1CC(CC(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930224	0	39	0.0	-14.51	310.52	3.05	-11.46
CC1CCS(=O)(=O)N1C(=O)C1=NNC2=C1CCCCC2	REAL250004930225	0	39	0.0	-18.49	295.98	3.14	-15.35
COC1=NC=C(C=CC(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930226	0	35	0.0	-17.51	299.10	-0.78	-18.29
COCC1=CC=CC(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930227	0	39	0.0	-15.61	322.39	3.74	-11.87
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=NN1C	REAL250004930228	0	35	0.0	-16.19	289.06	2.37	-13.82
CCC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CO1	REAL250004930229	0	31	0.0	-17.52	261.21	0.75	-16.77
CCOC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CO1	REAL250004930230	0	32	0.0	-19.20	272.51	-0.29	-19.49
C[C@H](OCC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930231	0	39	0.0	-16.12	315.35	5.08	-11.04
CC1CCS(=O)(=O)N1C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004930232	0	36	0.0	-20.07	300.27	2.39	-17.68
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(Cl)=N1	REAL250004930233	0	31	0.0	-16.27	268.89	2.40	-13.87
CC1CCS(=O)(=O)N1C(=O)CC1C=CCCC1	REAL250004930234	0	36	0.0	-12.84	279.49	4.19	-8.65
CCCCCCN(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930235	0	45	0.0	-13.03	344.80	3.22	-9.81
CC1CCCC1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930236	0	38	0.0	-12.05	285.02	4.09	-7.96
CC1CCS(=O)(=O)N1C(=O)CCC(=O)C1=CC=CC=N1	REAL250004930237	0	36	0.0	-18.07	305.51	3.02	-15.05
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930238	0	35	0.0	-12.96	280.20	4.53	-8.43
CCOC1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930239	0	34	0.0	-14.51	284.25	0.20	-14.31
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004930240	0	30	0.0	-13.86	271.98	3.87	-9.99
CCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CN(C)C1=O	REAL250004930241	0	38	0.0	-18.25	314.20	3.38	-14.87
CC1CCS(=O)(=O)N1C(=O)CC1CC1(Cl)Cl	REAL250004930242	0	29	0.0	-13.66	269.77	3.60	-10.06
CC1=CC(C)=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930243	0	34	0.0	-17.16	278.52	3.88	-13.28
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004930244	0	38	0.0	-16.63	298.17	5.13	-11.50
CC1=C(C#N)C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930245	0	33	0.0	-15.18	277.47	4.11	-11.07
CC1CCS(=O)(=O)N1C(=O)C1CCCC(F)(F)C1	REAL250004930246	0	35	0.0	-14.18	278.79	3.64	-10.54
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C#N	REAL250004930247	0	33	0.0	-18.03	275.74	3.96	-14.07
CC1CCS(=O)(=O)N1C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004930248	0	33	0.0	-22.38	279.72	1.05	-21.33
CC1CC(C)C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930249	0	36	0.0	-15.13	272.76	2.98	-12.15
CC1CCS(=O)(=O)N1C(=O)COC1=CSC=C1	REAL250004930250	0	30	0.0	-16.07	267.21	2.81	-13.26
CC1CCS(=O)(=O)N1C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004930251	0	36	0.0	-14.78	293.74	5.31	-9.47
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004930253	0	29	0.0	-15.62	251.95	2.73	-12.89
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(Cl)S1	REAL250004930254	0	29	0.0	-13.33	274.59	3.75	-9.58
CC1=C(Cl)C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930255	0	32	0.0	-14.15	272.68	4.29	-9.86
CC1CCS(=O)(=O)N1C(=O)C1CCCOCC1	REAL250004930256	0	36	0.0	-25.30	261.61	0.82	-24.48
CC1=C(C)SC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930257	0	31	0.0	-18.83	262.28	1.94	-16.89
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=NN(C)C=C21	REAL250004930258	0	39	0.0	-17.18	306.32	3.31	-13.87
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=C(C#N)O1	REAL250004930259	0	30	0.0	-14.59	257.01	2.54	-12.05
CC1CCS(=O)(=O)N1C(=O)CC1CCC(F)(F)C1	REAL250004930260	0	35	0.0	-13.97	283.68	3.85	-10.12
CC1CCS(=O)(=O)N1C(=O)CCCC1CCOCC1	REAL250004930261	0	42	0.0	-13.57	322.22	3.39	-10.18
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004930262	0	39	0.0	-15.70	301.49	5.66	-10.04
COC(C(=O)N1C(C)CCS1(=O)=O)C1=CN(C)N=C1	REAL250004930263	0	36	0.0	-16.70	295.29	1.81	-14.89
CC(=O)C1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1C	REAL250004930264	0	37	0.0	-15.99	288.15	4.45	-11.54
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1CC(F)F	REAL250004930265	0	32	0.0	-16.79	265.54	2.03	-14.76
CC1CCS(=O)(=O)N1C(=O)C1CCC(F)(F)C1	REAL250004930266	0	32	0.0	-13.32	262.55	3.06	-10.26
CC1=NC(CC(=O)N2C(C)CCS2(=O)=O)=C(C)S1	REAL250004930267	0	34	0.0	-17.18	293.65	2.42	-14.76
CC1=CSC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930268	0	34	0.0	-15.31	295.40	2.54	-12.77
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004930269	0	33	0.0	-16.47	271.92	1.70	-14.77
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CO1	REAL250004930270	0	32	0.0	-15.77	257.71	2.83	-12.94
CC1C(C(=O)N2C(C)CCS2(=O)=O)C1C1=CC=CC=C1	REAL250004930271	0	39	0.0	-13.97	312.54	5.84	-8.13
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)C(F)(F)F	REAL250004930272	0	34	0.0	-11.73	275.52	3.17	-8.56
CC1CCS(=O)(=O)N1C(=O)C1=NN(CC(F)F)C=C1	REAL250004930273	0	32	0.0	-21.70	276.50	2.84	-18.86
CC1CCS(=O)(=O)N1C(=O)C1=COC(C2CCC2)=N1	REAL250004930274	0	35	0.0	-17.41	287.73	2.08	-15.33
CC1CCS(=O)(=O)N1C(=O)CC1CCCOC1	REAL250004930275	0	36	0.0	-13.71	278.22	1.93	-11.78
CC1CCS(=O)(=O)N1C(=O)CCC1=CN=CC=N1	REAL250004930276	0	33	0.0	-16.46	277.78	1.19	-15.27
CC1CCS(=O)(=O)N1C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004930277	0	39	0.0	-15.98	307.54	3.27	-12.71
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004930278	0	36	0.0	-14.77	301.62	5.38	-9.39
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CN1C	REAL250004930279	0	33	0.0	-18.55	259.40	3.33	-15.22
CC1=NC2=CC(C(=O)N3C(C)CCS3(=O)=O)=CC=C2O1	REAL250004930280	0	34	0.0	-21.87	279.33	0.72	-21.15
CC1=NC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CC=C2O1	REAL250004930281	0	34	0.0	-23.24	285.46	0.95	-22.29
CC1CCS(=O)(=O)N1C(=O)C1CCOCC1C	REAL250004930282	0	36	0.0	-12.21	267.68	1.60	-10.61
CC1CCS(=O)(=O)N1C(=O)C1CC2CCCC(C2)C1	REAL250004930283	0	42	0.0	-12.16	299.69	4.96	-7.20
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NS1	REAL250004930284	0	28	0.0	-16.59	246.93	2.28	-14.31
CCC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930285	0	34	0.0	-15.94	273.51	2.74	-13.20
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)N=C1	REAL250004930286	0	28	0.0	-17.12	247.64	1.62	-15.50
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(N(C)C)=C1	REAL250004930287	0	37	0.0	-16.91	286.05	3.51	-13.40
CC1CCS(=O)(=O)N1C(=O)C1=COC(C2CC2)=N1	REAL250004930288	0	32	0.0	-18.05	271.17	1.57	-16.48
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930289	0	31	0.0	-15.66	269.16	3.17	-12.49
CC1CCS(=O)(=O)N1C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004930290	0	35	0.0	-16.03	284.85	4.29	-11.74
CC1=CC(=O)N(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930291	0	35	0.0	-24.01	292.95	3.26	-20.75
CC1CCS(=O)(=O)N1C(=O)C1CCC(=O)C2=CC=CN21	REAL250004930292	0	36	0.0	-16.57	291.09	3.44	-13.13
CC1CCS(=O)(=O)N1C(=O)CCOCC(F)F	REAL250004930293	0	32	0.0	-17.47	275.87	1.39	-16.08
CC1CCS(=O)(=O)N1C(=O)C(F)CC1CCCCC1	REAL250004930294	0	41	0.0	-13.78	312.74	4.95	-8.83
CC1CCS(=O)(=O)N1C(=O)CC1CCC(=O)C1C	REAL250004930295	0	37	0.0	-14.05	289.29	3.24	-10.81
COC1CCCC(CC(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930296	0	42	0.0	-13.96	317.60	3.44	-10.52
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=C(F)C=C21	REAL250004930297	0	33	0.0	-15.37	279.47	4.56	-10.81
CC1CCS(=O)(=O)N1C(=O)CC1OCCCO1	REAL250004930298	0	34	0.0	-15.83	272.70	1.35	-14.48
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004930299	0	31	0.0	-15.91	252.01	1.96	-13.95
CC1CCS(=O)(=O)N1C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004930300	0	37	0.0	-20.93	299.98	2.14	-18.79
CC1CCS(=O)(=O)N1C(=O)COC1CCC(C)CC1	REAL250004930301	0	42	0.0	-15.24	322.62	4.64	-10.60
CC1CCS(=O)(=O)N1C(=O)C1=C(C#N)N(C)N=C1	REAL250004930302	0	30	0.0	-16.96	257.97	1.02	-15.94
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN(C)C=C1	REAL250004930303	0	34	0.0	-19.54	285.79	4.23	-15.31
CC1CCS(=O)(=O)N1C(=O)CCC(=O)C1=CN(C)N=C1	REAL250004930304	0	37	0.0	-19.45	314.03	2.52	-16.93
CCC(C)C(OC)C(=O)N1C(C)CCS1(=O)=O	REAL250004930305	0	38	0.0	-13.32	290.78	3.11	-10.21
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004930306	0	36	0.0	-19.74	301.94	0.81	-18.93
CC1CCS(=O)(=O)N1C(=O)CCC(=O)OC(C)(C)C	REAL250004930307	0	40	0.0	-15.31	317.71	3.85	-11.46
COC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930308	0	31	0.0	-13.92	253.82	0.03	-13.89
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)OC=C1	REAL250004930309	0	26	0.0	-15.29	232.83	1.84	-13.45
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(Cl)=C1	REAL250004930310	0	32	0.0	-15.79	277.54	4.38	-11.41
COC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)N=C1	REAL250004930311	0	35	0.0	-17.55	290.35	1.67	-15.88
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004930313	0	32	0.0	-17.17	267.52	0.58	-16.59
CC1CCS(=O)(=O)N1C(=O)C1=C(CC(N)=O)OC=C1	REAL250004930314	0	33	0.0	-23.60	274.01	-1.12	-24.72
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCC2=CO1	REAL250004930315	0	33	0.0	-18.21	268.54	4.44	-13.77
CC1CCS(=O)(=O)N1C(=O)C1=C2CCOCC2=CO1	REAL250004930316	0	34	0.0	-18.34	275.10	2.56	-15.78
CCC1OCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930317	0	36	0.0	-11.97	277.30	2.11	-9.86
CC1=CN=C(COCC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930318	0	35	0.0	-20.76	299.29	-0.12	-20.88
COCC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930319	0	32	0.0	-16.30	277.33	0.49	-15.81
CC1CCS(=O)(=O)N1C(=O)C1CCC(=O)N1C	REAL250004930320	0	33	0.0	-16.45	262.08	1.08	-15.37
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N=C(C(C)C)O1	REAL250004930321	0	37	0.0	-17.57	300.01	2.18	-15.39
CC1CCS(=O)(=O)N1C(=O)CCCCC(C)(C)C	REAL250004930322	0	43	0.0	-12.40	327.06	5.05	-7.35
CC1CCS(=O)(=O)N1C(=O)CCCOC(C)(C)C	REAL250004930323	0	41	0.0	-13.94	318.66	2.98	-10.96
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004930324	0	29	0.0	-15.62	248.24	2.98	-12.64
CC1CCS(=O)(=O)N1C(=O)C1CCCC2CCCCC21	REAL250004930325	0	45	0.0	-12.36	327.31	5.69	-6.67
CC1=COC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930326	0	32	0.0	-17.26	261.22	3.82	-13.44
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004930327	0	36	0.0	-14.53	295.30	5.32	-9.21
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)C=CS1	REAL250004930328	0	26	0.0	-14.43	240.31	3.11	-11.32
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=C(C(C)C)O1	REAL250004930329	0	38	0.0	-15.99	300.40	4.29	-11.70
CC1CCS(=O)(=O)N1C(=O)CC1=COC2=CC=CC=C12	REAL250004930330	0	35	0.0	-17.39	295.24	4.38	-13.01
CC1CCS(=O)(=O)N1C(=O)COCC1=CC=NN1C	REAL250004930331	0	36	0.0	-19.54	302.71	2.02	-17.52
CC1=NC(Cl)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930332	0	31	0.0	-14.28	270.62	2.46	-11.82
CCCC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CO1	REAL250004930333	0	34	0.0	-17.17	282.71	1.54	-15.63
CC1CCS(=O)(=O)N1C(=O)C1=COC(CC2CC2)=N1	REAL250004930334	0	35	0.0	-17.13	292.83	2.31	-14.82
CC1CCS(=O)(=O)N1C(=O)C1=CN2C=NC=C2C=C1	REAL250004930335	1	32	0.0	-17.48	272.65	4.59	-12.89
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC2=CC=NC=C21	REAL250004930336	0	33	0.0	-17.19	274.88	1.77	-15.42
COCC1=C(C(=O)N2C(C)CCS2(=O)=O)SC=N1	REAL250004930337	0	32	0.0	-16.56	272.39	0.39	-16.17
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C=CCCC2=C1	REAL250004930338	0	37	0.0	-16.93	290.93	5.44	-11.49
COCC1=NN(C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930339	0	36	0.0	-18.87	291.82	0.53	-18.34
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C(Cl)=C1	REAL250004930340	0	29	0.0	-16.74	260.53	1.97	-14.77
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=NC=C2S1	REAL250004930341	0	31	0.0	-16.10	268.23	3.25	-12.85
CC1CCS(=O)(=O)N1C(=O)C=CC1(C)CCOCC1	REAL250004930342	0	40	0.0	-14.53	304.88	2.67	-11.86
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCCCN12	REAL250004930343	0	36	0.0	-20.93	277.92	3.20	-17.73
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NC=C1C(N)=O	REAL250004930344	0	35	0.0	-17.52	286.35	0.10	-17.42
CC1CC2=CC=CC(C(=O)N3C(C)CCS3(=O)=O)=C2O1	REAL250004930345	0	37	0.0	-19.99	298.48	3.92	-16.07
CC1CCS(=O)(=O)N1C(=O)C1=CN(CC2CC2)N=N1	REAL250004930346	0	35	0.0	-21.67	292.71	2.62	-19.05
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CN=C2S1	REAL250004930347	0	31	0.0	-20.19	268.21	3.11	-17.08
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004930348	0	34	0.0	-18.25	276.91	3.55	-14.70
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C2=C1CCC2	REAL250004930349	0	39	0.0	-16.65	306.42	5.74	-10.91
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CS1	REAL250004930350	0	29	0.0	-14.54	251.79	2.97	-11.57
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C(C)C	REAL250004930351	0	38	0.0	-19.97	306.05	3.65	-16.32
CC1CCS(=O)(=O)N1C(=O)CCC1=NN(C)N=C1	REAL250004930352	0	34	0.0	-17.39	285.67	0.99	-16.40
CCC(CC(F)(F)F)C(=O)N1C(C)CCS1(=O)=O	REAL250004930353	0	34	0.0	-12.31	278.24	3.25	-9.06
CC1CCS(=O)(=O)N1C(=O)CC1CCC2CC21	REAL250004930354	0	36	0.0	-12.21	278.81	4.34	-7.87
CC1=CC=C(F)C(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930355	0	35	0.0	-16.25	294.16	4.72	-11.53
CC1=CN=CC(CCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930356	0	37	0.0	-15.09	305.09	3.69	-11.40
CC1CCS(=O)(=O)N1C(=O)CCC1=CN=CN=C1	REAL250004930357	0	33	0.0	-15.19	278.43	2.84	-12.35
CC1=C(C(=O)N2C(C)CCS2(=O)=O)OC(C(C)C)=N1	REAL250004930358	0	37	0.0	-17.29	300.30	1.91	-15.38
CC(C)CC(CC(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930359	0	46	0.0	-11.49	327.51	5.24	-6.25
CC1CCS(=O)(=O)N1C(=O)CCCC(=O)C1CC1	REAL250004930360	0	37	0.0	-18.07	304.70	4.10	-13.97
CC1CCS(=O)(=O)N1C(=O)C1CC12CCSCC2	REAL250004930361	0	37	0.0	-13.36	298.56	4.51	-8.85
CC1=NC2=CC=NN2C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930362	0	34	0.0	-18.68	288.04	2.65	-16.03
CC1CCS(=O)(=O)N1C(=O)CSC(F)F	REAL250004930363	0	26	0.0	-15.20	243.61	1.89	-13.31
CC(=O)C1=CN(CC(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930364	0	33	0.0	-19.23	287.41	0.53	-18.70
CC(C)C[C@@H]1C[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930365	0	38	0.0	-13.13	301.42	4.52	-8.61
CC1CCS(=O)(=O)N1C(=O)CCC1CCC(=O)N1	REAL250004930366	0	36	0.0	-18.95	291.11	0.51	-18.44
CC1CCS(=O)(=O)N1C(=O)C1CCC(C)C(C)C1	REAL250004930367	0	41	0.0	-24.45	298.13	3.93	-20.52
C=C[C@@H]1OCC[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930368	0	34	0.0	-13.65	275.72	1.65	-12.00
COC1COCCC1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930369	0	40	0.0	-14.60	308.86	1.34	-13.26
CCCC1CCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930370	0	41	0.0	-11.81	305.30	5.14	-6.67
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)N(C)N=C1	REAL250004930371	0	29	0.0	-16.91	253.40	1.27	-15.64
CC1CCS(=O)(=O)N1C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004930372	0	36	0.0	-15.51	290.71	3.09	-12.42
CC1CCS(=O)(=O)N1C(=O)CCCC(=O)C(C)(C)C	REAL250004930373	0	42	0.0	-17.82	330.90	4.33	-13.49
CC1CCS(=O)(=O)N1C(=O)C1=CSC(C#N)=C1	REAL250004930374	0	27	0.0	-14.26	246.95	2.72	-11.54
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1CCCC2	REAL250004930375	0	39	0.0	-15.82	300.00	5.66	-10.16
COC(CC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930376	0	39	0.0	-28.04	307.89	4.12	-23.92
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1C(=O)CCC2	REAL250004930377	0	35	0.0	-25.20	280.49	4.31	-20.89
CCC1CCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930378	0	38	0.0	-12.08	284.14	4.13	-7.95
CC1CCS(=O)(=O)N1C(=O)C=CC1CCOC1	REAL250004930379	0	34	0.0	-15.05	276.93	1.69	-13.36
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCCC2=C1	REAL250004930380	0	33	0.0	-22.30	268.38	2.47	-19.83
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=C(C#N)N1	REAL250004930381	0	31	0.0	-16.82	261.01	1.96	-14.86
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCN2N=C1	REAL250004930382	0	33	0.0	-21.38	263.47	1.68	-19.70
CC1CCS(=O)(=O)N1C(=O)CCC1=NN(C)C=C1	REAL250004930383	0	35	0.0	-18.56	291.62	2.52	-16.04
CCN1N=C(C)C(CC(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930384	0	41	0.0	-17.85	330.00	3.62	-14.23
CC1=C(CC(=O)N2C(C)CCS2(=O)=O)C=NN1C	REAL250004930385	0	35	0.0	-17.68	287.67	2.22	-15.46
CC1=CC(C#N)=CN=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930386	0	32	0.0	-17.35	282.18	2.48	-14.87
CC1=CC(C=CC(=O)N2C(C)CCS2(=O)=O)=CC=C1F	REAL250004930387	0	36	0.0	-14.91	303.90	5.19	-9.72
COC1CCCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930388	0	39	0.0	-13.69	300.13	2.53	-11.16
CCN1N=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930389	0	31	0.0	-17.34	261.38	0.83	-16.51
CNC(=O)NCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930390	0	34	0.0	-20.36	282.99	-2.00	-22.36
CC1CCS(=O)(=O)N1C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004930391	0	32	0.0	-23.82	271.52	1.94	-21.88
CC1CCS(=O)(=O)N1C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004930392	0	37	0.0	-22.26	299.11	4.50	-17.76
CC(C(=O)N1C(C)CCS1(=O)=O)C(C)(F)F	REAL250004930393	0	31	0.0	-15.95	253.96	2.41	-13.54
CCN1N=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930394	0	31	0.0	-17.75	251.68	0.38	-17.37
CC1=NC(C(C)C)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930395	0	40	0.0	-15.63	313.86	3.86	-11.77
CC1=NC(C2CC2)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930396	0	38	0.0	-15.95	304.34	4.09	-11.86
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004930397	0	35	0.0	-25.16	284.15	4.39	-20.77
CCN1N=C(C)C(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930398	0	34	0.0	-17.68	279.96	1.42	-16.26
CC1CCS(=O)(=O)N1C(=O)CCN1C=NC=CC1=O	REAL250004930399	0	34	0.0	-21.74	287.59	2.82	-18.92
CC(=O)C1=CC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004930400	0	31	0.0	-18.45	268.27	2.74	-15.71
CC1CCS(=O)(=O)N1C(=O)C(F)=C1CCCC1	REAL250004930401	0	33	0.0	-15.58	264.20	3.77	-11.81
CC1CCS(=O)(=O)N1C(=O)C1CC2CCC1CC2	REAL250004930402	0	39	0.0	-12.34	283.09	4.39	-7.95
CC1=CC2=C(C(=O)N3C(C)CCS3(=O)=O)C=NN2C=C1	REAL250004930403	0	35	0.0	-22.79	283.72	3.54	-19.25
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CN1C(C)C	REAL250004930404	0	39	0.0	-17.62	300.31	4.76	-12.86
CC1CCS(=O)(=O)N1C(=O)C(F)=CC1CCCCC1	REAL250004930405	0	39	0.0	-15.04	304.71	5.04	-10.00
CC1=CSC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930406	0	29	0.0	-14.55	248.24	3.27	-11.28
CC1CCS(=O)(=O)N1C(=O)CC1=CNC2=CN=CC=C12	REAL250004930407	0	35	0.0	-18.49	294.03	2.32	-16.17
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC=C1Cl	REAL250004930408	0	28	0.0	-17.26	247.96	3.17	-14.09
CC1CCS(=O)(=O)N1C(=O)C1=C(C2CC2)OC=N1	REAL250004930409	0	32	0.0	-18.03	267.50	1.68	-16.35
CC1CCS(=O)(=O)N1C(=O)C1=C(F)C=CS1	REAL250004930410	0	26	0.0	-16.28	231.69	2.66	-13.62
COCC(C)C(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930411	0	38	0.0	-26.68	286.33	1.27	-25.41
CC1CCS(=O)(=O)N1C(=O)C1=C2OCCCN2N=C1	REAL250004930412	0	34	0.0	-22.09	271.37	0.28	-21.81
CC1=NC(C(=O)N2C(C)CCS2(=O)=O)=C(C)O1	REAL250004930413	0	31	0.0	-17.90	257.70	0.82	-17.08
CC1CCS(=O)(=O)N1C(=O)C1=CC(F)=CC=C1Cl	REAL250004930414	0	29	0.0	-15.33	262.54	3.78	-11.55
CC1CCS(=O)(=O)N1C(=O)CCN1N=CN(C)C1=O	REAL250004930415	0	35	0.0	-24.10	297.04	2.99	-21.11
CC1CCS(=O)(=O)N1C(=O)CCC1=NC=CC=N1	REAL250004930416	0	33	0.0	-17.83	278.78	2.03	-15.80
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CN=CC=C2O1	REAL250004930417	0	31	0.0	-18.46	264.93	3.16	-15.30
CC1CCS(=O)(=O)N1C(=O)CCC1=CN=CS1	REAL250004930418	0	31	0.0	-14.58	273.56	2.06	-12.52
CC(C)N1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930419	0	34	0.0	-20.82	280.15	1.55	-19.27
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)C1CC1	REAL250004930420	0	38	0.0	-11.61	284.21	4.17	-7.44
CC1CCS(=O)(=O)N1C(=O)CN1CCCCC1=O	REAL250004930421	0	36	0.0	-20.16	287.89	2.31	-17.85
CCC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930422	0	34	0.0	-17.35	279.50	1.33	-16.02
CC1CCS(=O)(=O)N1C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004930423	0	30	0.0	-16.63	262.80	2.10	-14.53
CC1CCS(=O)(=O)N1C(=O)C1=C(C2CC2)N=CO1	REAL250004930424	0	32	0.0	-17.66	267.59	1.47	-16.19
CC1CCS(=O)(=O)N1C(=O)C1(F)CCCCC1	REAL250004930425	0	35	0.0	-13.54	265.91	3.64	-9.90
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C#N)=N1	REAL250004930426	0	29	0.0	-19.95	256.38	2.93	-17.02
CC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930427	0	35	0.0	-13.71	300.91	4.72	-8.99
CC1CCS(=O)(=O)N1C(=O)CC1CCCC(=O)N1	REAL250004930428	0	36	0.0	-18.29	285.17	0.68	-17.61
CC1CCS(=O)(=O)N1C(=O)C1CCCSC1	REAL250004930429	0	33	0.0	-22.14	260.49	2.58	-19.56
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCOC2=C1	REAL250004930430	0	31	0.0	-21.15	259.26	-0.41	-21.56
C#CC1=CC=CC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930431	0	34	0.0	-16.98	292.56	5.10	-11.88
CC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N=C1	REAL250004930432	0	37	0.0	-16.21	295.81	4.53	-11.68
CCOC(=O)C(C)(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930433	0	40	0.0	-15.08	316.06	3.86	-11.22
CC1CCS(=O)(=O)N1C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004930434	0	32	0.0	-26.17	272.38	2.28	-23.89
C[C@H](CC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930435	0	38	0.0	-13.53	302.64	5.30	-8.23
CC1CCS(=O)(=O)N1C(=O)C1=CN(CCF)N=C1	REAL250004930436	0	32	0.0	-15.37	268.03	1.88	-13.49
COC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N1	REAL250004930437	0	33	0.0	-17.51	280.11	2.27	-15.24
CC1CCS(=O)(=O)N1C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004930438	0	34	0.0	-24.54	285.00	3.77	-20.77
CCCC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930439	0	37	0.0	-16.98	301.00	2.10	-14.88
CC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930440	0	34	0.0	-15.97	283.85	2.85	-13.12
COC1=CC=CN=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930441	0	35	0.0	-19.52	290.68	1.54	-17.98
CCCC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=N1	REAL250004930442	0	40	0.0	-16.21	319.28	4.07	-12.14
CC1CCS(=O)(=O)N1C(=O)C1(F)CCOC1	REAL250004930443	0	30	0.0	-14.06	238.20	0.60	-13.46
CC1CCS(=O)(=O)N1C(=O)C1CCC2=C(C1)N(C)N=N2	REAL250004930444	0	38	0.0	-18.20	300.89	2.05	-16.15
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CN1C	REAL250004930445	0	36	0.0	-18.39	281.78	4.06	-14.33
CC1CCS(=O)(=O)N1C(=O)CN1C=C(Cl)C=N1	REAL250004930446	0	29	0.0	-16.90	264.61	1.92	-14.98
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004930447	0	39	0.0	-16.75	306.68	3.04	-13.71
CC1CCS(=O)(=O)N1C(=O)CC1(C)CCCC1	REAL250004930448	0	38	0.0	-11.78	285.09	4.12	-7.66
CC1CCS(=O)(=O)N1C(=O)COCC1=CC=NC=C1	REAL250004930449	0	35	0.0	-18.02	296.75	2.58	-15.44
CC1CCS(=O)(=O)N1C(=O)CCCCCC#N	REAL250004930450	0	35	0.0	-18.18	292.68	3.88	-14.30
CC1CCS(=O)(=O)N1C(=O)CC1(C(F)(F)F)CC1	REAL250004930451	0	32	0.0	-13.76	272.24	3.38	-10.38
CCOC1CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930452	0	36	0.0	-13.70	285.99	2.31	-11.39
CC1CCS(=O)(=O)N1C(=O)COCC1=CC=CN=C1	REAL250004930453	0	35	0.0	-18.24	296.71	2.56	-15.68
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004930454	0	36	0.0	-16.80	300.41	5.39	-11.41
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004930455	0	36	0.0	-17.66	299.63	3.13	-14.53
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004930456	0	35	0.0	-15.86	290.14	3.53	-12.33
CC1CCS(=O)(=O)N1C(=O)CC1CCC(=O)NC1	REAL250004930457	0	36	0.0	-16.67	284.24	0.30	-16.37
CC1CCS(=O)(=O)N1C(=O)COCC1CCCC1	REAL250004930458	0	39	0.0	-15.17	307.33	4.03	-11.14
CC1CCS(=O)(=O)N1C(=O)CC1CC2CCC1O2	REAL250004930459	0	37	0.0	-14.04	285.48	2.24	-11.80
CC1CCS(=O)(=O)N1C(=O)C1=CCC(C)(C)CC1	REAL250004930460	0	39	0.0	-13.09	298.13	4.35	-8.74
CC1CCS(=O)(=O)N1C(=O)C1=CCC(C)CC1	REAL250004930461	0	36	0.0	-13.38	282.73	4.02	-9.36
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930462	0	30	0.0	-21.09	252.15	1.68	-19.41
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004930463	0	34	0.0	-13.88	257.95	1.62	-12.26
CC(CC1=CN(C)N=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930464	0	38	0.0	-16.10	307.76	2.98	-13.12
CC(C)CCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930465	0	40	0.0	-12.41	310.90	4.65	-7.76
CC1CCS(=O)(=O)N1C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004930466	0	35	0.0	-15.40	269.26	3.14	-12.26
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NC=C1C#N	REAL250004930467	0	32	0.0	-15.03	275.62	3.55	-11.48
CCC(CC(F)F)C(=O)N1C(C)CCS1(=O)=O	REAL250004930468	0	34	0.0	-14.29	276.53	3.17	-11.12
CCC(C)(C)OCC(=O)N1C(C)CCS1(=O)=O	REAL250004930469	0	38	0.0	-15.26	293.02	3.08	-12.18
CC1CCS(=O)(=O)N1C(=O)C1CC(C(C)(C)C)C1	REAL250004930470	0	41	0.0	-11.84	304.69	4.62	-7.22
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004930471	0	34	0.0	-18.32	277.03	3.44	-14.88
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N=C(Cl)S1	REAL250004930472	0	28	0.0	-16.30	259.83	2.61	-13.69
CC1=CN(C)N=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930473	0	32	0.0	-20.39	262.93	2.33	-18.06
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CN(C)N=C1	REAL250004930474	0	38	0.0	-16.44	307.73	3.13	-13.31
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004930475	0	36	0.0	-14.45	295.22	5.31	-9.14
CC1CCS(=O)(=O)N1C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004930476	0	36	0.0	-16.27	298.62	5.35	-10.92
CC1=CC=CC2=C1OC(C(=O)N1C(C)CCS1(=O)=O)C2	REAL250004930477	0	37	0.0	-16.98	296.41	4.96	-12.02
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC(Cl)=C1	REAL250004930478	0	28	0.0	-14.42	247.33	1.81	-12.61
CC(=O)C1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930479	0	30	0.0	-15.95	267.53	1.36	-14.59
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCCCC2=C1	REAL250004930480	0	36	0.0	-20.28	286.33	3.26	-17.02
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N(C)N=C1	REAL250004930481	0	32	0.0	-16.72	270.43	1.54	-15.18
COCC(C)(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930482	0	38	0.0	-12.65	292.13	2.12	-10.53
CCCCCCOC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930483	0	44	0.0	-28.40	339.40	4.56	-23.84
CC1CCS(=O)(=O)N1C(=O)C1CCC(F)CC1	REAL250004930484	0	35	0.0	-13.99	272.45	3.57	-10.42
CCC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930485	0	34	0.0	-16.30	272.48	4.15	-12.15
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N=C1C	REAL250004930486	0	34	0.0	-17.50	274.04	3.76	-13.74
CC1CCS(=O)(=O)N1C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004930487	0	33	0.0	-19.49	276.52	2.99	-16.50
CC1CCS(=O)(=O)N1C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004930488	0	39	0.0	-12.51	300.15	5.88	-6.63
CC1=C(CCC(=O)N2C(C)CCS2(=O)=O)SC=N1	REAL250004930489	0	34	0.0	-14.79	292.32	2.55	-12.24
CC1CCS(=O)(=O)N1C(=O)C1CCC2=CC=CC=C2O1	REAL250004930490	0	37	0.0	-16.99	293.54	4.99	-12.00
CC1CCS(=O)(=O)N1C(=O)CC1CC(F)(F)C1	REAL250004930491	0	32	0.0	-13.53	268.53	3.28	-10.25
CC(OC1=CC=CC=N1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930492	0	35	0.0	-18.59	287.66	2.18	-16.41
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C2=C1CCCC2	REAL250004930493	0	39	0.0	-21.00	304.40	3.99	-17.01
COC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1C	REAL250004930494	0	33	0.0	-19.15	271.99	0.10	-19.05
COC(=O)[C@@H]1CC[C@H](C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930495	0	38	0.0	-15.97	297.52	3.76	-12.21
CCCN1CC(C(=O)N2C(C)CCS2(=O)=O)CC1=O	REAL250004930496	0	39	0.0	-16.43	306.79	2.77	-13.66
CC1CCS(=O)(=O)N1C(=O)C1CC2C=CC1C2	REAL250004930497	0	34	0.0	-12.10	259.12	3.93	-8.17
COC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930498	0	34	0.0	-18.50	286.51	1.83	-16.67
CC1=CC(Cl)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930499	0	31	0.0	-15.82	272.10	2.42	-13.40
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004930500	0	39	0.0	-14.47	316.54	6.11	-8.36
COC(CC(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930501	0	38	0.0	-13.33	294.19	3.15	-10.18
COCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930502	0	35	0.0	-20.65	295.03	0.11	-20.54
CC1CCS(=O)(=O)N1C(=O)C1SCCCS1	REAL250004930503	0	31	0.0	-15.85	265.56	3.31	-12.54
CC(C(=O)OC(C)(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930504	0	40	0.0	-16.76	315.61	3.62	-13.14
CC1CCS(=O)(=O)N1C(=O)C1CCC2CC2C1	REAL250004930505	0	36	0.0	-12.67	275.62	4.15	-8.52
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004930506	0	40	0.0	-16.03	311.91	4.94	-11.09
CC1=C(F)C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930507	0	32	0.0	-14.54	263.97	3.89	-10.65
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2NC=NC2=C1	REAL250004930508	0	32	0.0	-24.56	261.47	2.70	-21.86
COC(=O)C1=CC=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930509	0	34	0.0	-18.51	290.54	3.31	-15.20
CC1=C(Cl)C(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004930510	0	32	0.0	-20.36	279.44	2.65	-17.71
CC1CCS(=O)(=O)N1C(=O)C1CCC(=O)N(C)C1	REAL250004930511	0	36	0.0	-16.14	284.14	1.54	-14.60
CCN1CC(C(=O)N2C(C)CCS2(=O)=O)CCC1=O	REAL250004930512	0	39	0.0	-15.89	304.70	2.54	-13.35
CC(CC(=O)N1C(C)CCS1(=O)=O)N1C=CC=N1	REAL250004930513	0	35	0.0	-16.30	284.34	2.46	-13.84
CC1=C2OC=C(C(=O)N3C(C)CCS3(=O)=O)C2=CC=C1	REAL250004930514	0	35	0.0	-18.54	285.23	4.27	-14.27
CC1CCS(=O)(=O)N1C(=O)C1CCCCC1C	REAL250004930515	0	38	0.0	-24.17	270.58	3.24	-20.93
C=CCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930516	0	35	0.0	-20.84	295.67	2.37	-18.47
CC1CCS(=O)(=O)N1C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004930517	0	33	0.0	-18.94	276.53	3.02	-15.92
CC1CCS(=O)(=O)N1C(=O)C1CCCC(F)C1	REAL250004930518	0	35	0.0	-12.92	272.67	3.68	-9.24
COCC1=NOC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930519	0	32	0.0	-15.96	266.00	0.39	-15.57
CC1=C(C)CC(C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930520	0	39	0.0	-12.80	294.17	4.74	-8.06
CC1CCS(=O)(=O)N1C(=O)C1CC2(CCC2)C1	REAL250004930521	0	36	0.0	-12.09	280.08	4.20	-7.89
COC1=CC=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930522	0	32	0.0	-17.30	265.12	1.97	-15.33
CCN1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930523	0	32	0.0	-20.34	265.86	2.49	-17.85
CC1CCS(=O)(=O)N1C(=O)C=CC1CCCC1	REAL250004930524	0	36	0.0	-13.88	286.64	4.27	-9.61
CC1CCS(=O)(=O)N1C(=O)C1=CN2CCCCC2=C1	REAL250004930525	0	37	0.0	-18.72	286.22	4.47	-14.25
COCC1(CC(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930526	0	36	0.0	-14.12	290.05	2.26	-11.86
CC1CCS(=O)(=O)N1C(=O)CC1=NC(C2CC2)=NN1C	REAL250004930527	0	38	0.0	-19.75	316.85	3.49	-16.26
CC1CCS(=O)(=O)N1C(=O)C1CCC2=NC=NC=C2C1	REAL250004930528	0	37	0.0	-14.79	295.83	3.63	-11.16
CC1CCS(=O)(=O)N1C(=O)CC1(C)CC1(F)Cl	REAL250004930529	0	32	0.0	-12.32	278.63	3.61	-8.71
CC1CCS(=O)(=O)N1C(=O)CC1=C2C=CC=CN2N=C1	REAL250004930530	0	35	0.0	-19.86	295.14	3.82	-16.04
CC1CCS(=O)(=O)N1C(=O)C1=C2CC(C)CCN2N=C1	REAL250004930531	0	39	0.0	-18.93	299.57	3.16	-15.77
CC1CCS(=O)(=O)N1C(=O)C1=COC2=CC=C(F)C=C12	REAL250004930532	0	32	0.0	-17.13	270.22	3.68	-13.45
CC(C)CN1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930533	0	38	0.0	-15.64	296.10	3.38	-12.26
CC1=NC=CC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930534	0	36	0.0	-16.88	299.80	2.82	-14.06
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCOCC2=C1	REAL250004930535	0	34	0.0	-20.50	277.25	0.86	-19.64
CC(C)=CCCC(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930536	0	44	0.0	-12.24	337.00	5.80	-6.44
CC1CCS(=O)(=O)N1C(=O)CC1=NN(C)C=C1	REAL250004930537	0	32	0.0	-19.88	269.35	1.79	-18.09
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=CC=NC=C21	REAL250004930538	0	34	0.0	-18.56	280.42	3.66	-14.90
C=CCN1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930539	0	32	0.0	-21.44	274.16	1.60	-19.84
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2CCC2)N=N1	REAL250004930540	0	35	0.0	-20.64	285.28	2.18	-18.46
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004930541	0	41	0.0	-13.09	316.87	4.94	-8.15
CC1=NN(C(C)C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930542	0	38	0.0	-16.85	298.05	2.89	-13.96
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(F)F)N=C1	REAL250004930543	0	31	0.0	-14.91	264.22	2.23	-12.68
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004930544	0	41	0.0	-15.55	308.04	5.60	-9.95
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C2CC2)=C1	REAL250004930545	0	36	0.0	-15.98	284.95	5.17	-10.81
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2OCCOC2=N1	REAL250004930546	0	34	0.0	-20.74	279.87	1.10	-19.64
CC1CCS(=O)(=O)N1C(=O)CCCC1=CC=C(F)C=C1	REAL250004930547	0	38	0.0	-14.41	316.72	5.68	-8.73
CC1=NN(CC(=O)N2C(C)CCS2(=O)=O)C(=O)N1C	REAL250004930548	0	35	0.0	-25.46	296.94	2.29	-23.17
CC1CCS(=O)(=O)N1C(=O)CC1OCC2=CC=CC=C21	REAL250004930549	0	37	0.0	-16.08	301.90	3.94	-12.14
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930550	0	30	0.0	-16.08	256.17	2.56	-13.52
CC1CCS(=O)(=O)N1C(=O)CCC1CCCCCC1	REAL250004930551	0	44	0.0	-12.21	321.49	5.41	-6.80
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(N(C)C)C=N1	REAL250004930552	0	35	0.0	-17.25	283.81	2.35	-14.90
CC(=CC1=CC=NC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930553	0	35	0.0	-14.97	290.22	3.20	-11.77
CC(=CC1=CC=CC=N1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930554	0	35	0.0	-16.98	290.59	4.21	-12.77
CC(=CC1=CC=CN=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930555	0	35	0.0	-15.49	289.22	3.17	-12.32
CC(=CC1=CC=CO1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930556	0	33	0.0	-16.03	277.22	3.32	-12.71
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@H](C)CC1	REAL250004930557	0	38	0.0	-12.44	288.55	4.13	-8.31
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004930558	0	34	0.0	-16.96	276.89	3.53	-13.43
CC(C)C1=C(C(=O)N2C(C)CCS2(=O)=O)C=CN1	REAL250004930559	0	36	0.0	-17.46	281.38	3.01	-14.45
CC1CCS(=O)(=O)N1C(=O)C=CC1CCCCCC1	REAL250004930560	0	42	0.0	-13.84	316.18	5.30	-8.54
CC1CCS(=O)(=O)N1C(=O)C1CCC2=CC=CC=C2C1	REAL250004930561	0	39	0.0	-23.77	299.13	5.00	-18.77
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004930562	0	36	0.0	-13.29	287.15	4.53	-8.76
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004930563	0	37	0.0	-12.36	279.54	4.28	-8.08
CC(CC(=O)N1C(C)CCS1(=O)=O)N1C=CN=C1	REAL250004930564	0	35	0.0	-15.53	284.96	3.97	-11.56
CCN1C=CC(CC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930565	0	35	0.0	-19.68	290.89	2.64	-17.04
CC1CCS(=O)(=O)N1C(=O)CC1=CN2CCCCC2=N1	REAL250004930566	0	39	0.0	-21.08	310.41	4.32	-16.76
CSC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930567	0	32	0.0	-15.42	264.72	4.08	-11.34
CC1CCS(=O)(=O)N1C(=O)C1CC1C1CCCC1	REAL250004930568	0	39	0.0	-12.52	297.90	4.92	-7.60
COC(CC(=O)N1C(C)CCS1(=O)=O)C(F)(F)F	REAL250004930569	0	32	0.0	-13.46	275.33	1.84	-11.62
CSCC1(CC(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930570	0	36	0.0	-13.63	299.37	4.17	-9.46
CC1CCS(=O)(=O)N1C(=O)CN1C=NC(C(N)=O)=N1	REAL250004930571	0	32	0.0	-25.49	280.24	-1.18	-26.67
CC1CCS(=O)(=O)N1C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004930572	0	36	0.0	-21.04	296.05	1.59	-19.45
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004930573	0	45	0.0	-12.21	334.29	6.15	-6.06
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1C#N	REAL250004930574	0	34	0.0	-16.06	285.44	2.79	-13.27
CC1=CC2=C(C(=O)N3C(C)CCS3(=O)=O)N=CN2C=C1	REAL250004930575	0	35	0.0	-24.10	288.46	6.18	-17.92
CC1CCS(=O)(=O)N1C(=O)CC1(C#N)CCCCC1	REAL250004930576	0	39	0.0	-17.05	300.11	4.00	-13.05
CC(=CC(=O)N1C(C)CCS1(=O)=O)C(C)(C)C	REAL250004930577	0	38	0.0	-13.82	291.23	3.99	-9.83
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN(C)N=N1	REAL250004930578	0	32	0.0	-25.38	277.92	1.04	-24.34
CCCCCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1	REAL250004930579	0	41	0.0	-17.75	329.66	3.94	-13.81
CCCCCC1=NNC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930579	1	41	0.0	-16.99	325.83	3.87	-13.12
CC1=CC([N+](=O)[O-])=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930580	0	33	0.0	-15.56	285.56	3.89	-11.67
CC1CCS(=O)(=O)N1C(=O)CN1C=C(C2CC2)C=N1	REAL250004930581	0	36	0.0	-17.85	298.84	3.54	-14.31
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1COCC2	REAL250004930582	0	37	0.0	-16.80	291.25	3.29	-13.51
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC2(F)F)C1	REAL250004930583	0	33	0.0	-13.83	277.54	3.92	-9.91
CC(=CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CO1	REAL250004930584	0	33	0.0	-16.73	276.59	3.38	-13.35
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1C(F)F	REAL250004930585	0	29	0.0	-16.64	246.01	1.15	-15.49
CC1=NN(C(C)CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930586	0	38	0.0	-16.80	306.29	3.06	-13.74
CC1CCS(=O)(=O)N1C(=O)C1CCCC2CC21	REAL250004930587	0	36	0.0	-24.65	267.77	3.44	-21.21
CC1CCS(=O)(=O)N1C(=O)CCCC1=CC=CN=C1	REAL250004930588	0	37	0.0	-15.76	305.13	3.83	-11.93
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(CF)C=C1	REAL250004930589	0	32	0.0	-16.97	262.75	3.95	-13.02
COC(C(=O)N1C(C)CCS1(=O)=O)C1CCOC1	REAL250004930590	0	37	0.0	-14.78	288.07	1.36	-13.42
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2COCCC2=C1	REAL250004930591	0	37	0.0	-17.02	289.43	3.16	-13.86
CC1CCS(=O)(=O)N1C(=O)CCC1CC1(F)F	REAL250004930592	0	32	0.0	-14.91	272.54	3.52	-11.39
COCCCOCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930593	0	39	0.0	-15.04	318.03	0.95	-14.09
COCC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930594	0	35	0.0	-17.38	285.69	1.02	-16.36
CC1=C(CC(=O)N2C(C)CCS2(=O)=O)OC=C1	REAL250004930595	0	32	0.0	-16.25	268.63	2.79	-13.46
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCCN12	REAL250004930596	0	33	0.0	-23.15	263.31	2.64	-20.51
CC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C(N)=N1	REAL250004930597	0	32	0.0	-16.47	265.19	0.15	-16.32
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCCN2C=C1	REAL250004930598	0	37	0.0	-18.60	283.26	4.48	-14.12
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2CC2)C=C1	REAL250004930599	0	36	0.0	-15.91	283.91	5.23	-10.68
COC(C(=O)N1C(C)CCS1(=O)=O)C1CCCC1	REAL250004930600	0	39	0.0	-10.78	288.42	4.40	-6.38
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930601	0	39	0.0	-14.60	313.11	5.84	-8.76
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=CC=C2CO1	REAL250004930602	0	37	0.0	-16.68	293.35	4.49	-12.19
COC(C(=O)N1C(C)CCS1(=O)=O)C1CCCCC1	REAL250004930603	0	42	0.0	-10.92	308.63	5.04	-5.88
CC(CC1=CC=CO1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930604	0	35	0.0	-14.76	283.96	3.43	-11.33
CC1CC2=CC(C(=O)N3C(C)CCS3(=O)=O)=CC=C2O1	REAL250004930605	0	37	0.0	-16.50	291.68	3.75	-12.75
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CCCCC2	REAL250004930606	0	42	0.0	-11.83	311.32	5.28	-6.55
COCC1=CSC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930607	0	33	0.0	-15.60	281.90	2.32	-13.28
CC[C@@H]1CCO[C@@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930608	0	36	0.0	-15.22	272.97	3.03	-12.19
CC(CC(=O)N1C(C)CCS1(=O)=O)C1CCCO1	REAL250004930609	0	39	0.0	-14.03	297.40	2.68	-11.35
CC1CCS(=O)(=O)N1C(=O)C1=NOC2=C1COCC2	REAL250004930610	0	33	0.0	-19.58	270.79	1.47	-18.11
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2CC2)N=N1	REAL250004930611	0	32	0.0	-21.42	269.62	1.72	-19.70
CC1CCS(=O)(=O)N1C(=O)C1CCC2C(C1)C2(F)F	REAL250004930612	0	36	0.0	-13.95	283.52	4.26	-9.69
CC1CCS(=O)(=O)N1C(=O)COCC(F)F	REAL250004930613	0	29	0.0	-19.80	254.92	1.60	-18.20
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004930614	0	39	0.0	-14.57	308.65	2.82	-11.75
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC=C1F	REAL250004930615	0	28	0.0	-19.14	239.97	2.74	-16.40
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCCCCN12	REAL250004930616	0	39	0.0	-20.29	291.31	3.50	-16.79
CC1=CC=CC=C1CC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930617	0	41	0.0	-23.40	313.22	5.08	-18.32
CC1=C(C(=O)N2C(C)CCS2(=O)=O)OC(C(F)F)=C1	REAL250004930618	0	32	0.0	-18.07	275.63	4.27	-13.80
COCC(OC)C(=O)N1C(C)CCS1(=O)=O	REAL250004930619	0	33	0.0	-15.53	268.25	0.28	-15.25
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2COCCN12	REAL250004930620	0	34	0.0	-20.48	269.47	0.79	-19.69
CC1CCS(=O)(=O)N1C(=O)CC1(C#N)CCOCC1	REAL250004930621	0	37	0.0	-16.76	291.66	1.68	-15.08
CC1CCS(=O)(=O)N1C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004930622	0	33	0.0	-15.04	289.85	4.99	-10.05
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CO1	REAL250004930623	0	35	0.0	-14.36	286.22	3.51	-10.85
CC1CCS(=O)(=O)N1C(=O)CC(C1CCC1)C1CCC1	REAL250004930624	0	45	0.0	-11.40	332.09	6.20	-5.20
CC1CCS(=O)(=O)N1C(=O)C1C2CCCCCCC21	REAL250004930625	0	42	0.0	-12.06	303.59	5.38	-6.68
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NN=NN2C=C1	REAL250004930626	0	30	0.0	-19.75	263.86	1.32	-18.43
CC1CCS(=O)(=O)N1C(=O)C1CCC(C2CC2)CC1	REAL250004930627	0	42	0.0	-11.34	307.09	5.54	-5.80
CC1CCS(=O)(=O)N1C(=O)C1=C2SC=CC2=NC=N1	REAL250004930628	0	30	0.0	-17.42	265.20	3.72	-13.70
CCCC(OCC)C(=O)N1C(C)CCS1(=O)=O	REAL250004930629	0	38	0.0	-14.32	295.82	3.52	-10.80
CC1CCS(=O)(=O)N1C(=O)C1C2CC3=CC=CC=C3C21	REAL250004930630	0	37	0.0	-14.43	293.52	5.77	-8.66
CCOC(C(=O)N1C(C)CCS1(=O)=O)C1CC1	REAL250004930631	0	36	0.0	-14.64	280.28	3.60	-11.04
CSC1=CC(C)=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930632	0	33	0.0	-15.53	284.21	4.37	-11.16
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CS1	REAL250004930633	0	30	0.0	-15.83	267.28	3.59	-12.24
CC(C)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930634	0	38	0.0	-15.84	295.88	4.97	-10.87
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2CC2)N=C1	REAL250004930635	0	33	0.0	-19.13	269.30	2.44	-16.69
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=NC=C1	REAL250004930636	0	37	0.0	-14.21	297.55	3.52	-10.69
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CSC2=CN=C1	REAL250004930637	0	31	0.0	-17.96	272.67	2.74	-15.22
CC1CCS(=O)(=O)N1C(=O)CC1=CSC=N1	REAL250004930638	0	28	0.0	-16.71	250.84	1.18	-15.53
CC1=CC=CC=C1COCC(=O)N1C(C)CCS1(=O)=O	REAL250004930639	0	39	0.0	-16.72	318.04	5.03	-11.69
CC1=CC=CC(COCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930640	0	39	0.0	-16.95	323.28	5.01	-11.94
CC1CCS(=O)(=O)N1C(=O)C1=C2SC=CC2=CC=N1	REAL250004930641	0	31	0.0	-18.73	269.99	4.00	-14.73
CC1CCS(=O)(=O)N1C(=O)CN1C=CC(C(F)F)=N1	REAL250004930642	0	32	0.0	-18.32	282.68	2.24	-16.08
CC1=CN2C=CN=C2C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930643	0	35	0.0	-25.24	293.71	4.49	-20.75
CC1CCS(=O)(=O)N1C(=O)C1CCCC2(CC2)C1	REAL250004930644	0	39	0.0	-12.61	297.92	4.88	-7.73
CCCN1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930645	0	35	0.0	-15.76	277.86	2.57	-13.19
CC1=CC=C(COCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930646	0	39	0.0	-16.92	323.28	5.02	-11.90
CC1=CN=CN1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930647	0	32	0.0	-17.26	269.24	3.56	-13.70
COC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930648	0	36	0.0	-16.57	286.81	3.25	-13.32
CCC1=CNC(=O)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930649	0	35	0.0	-26.29	294.12	1.52	-24.77
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)C=NN1C	REAL250004930650	0	29	0.0	-16.14	265.99	1.38	-14.76
CC1=CC(CC(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1	REAL250004930651	0	38	0.0	-14.83	310.14	5.34	-9.49
CCN1N=CC(Cl)=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930652	0	32	0.0	-15.77	286.61	2.28	-13.49
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004930653	0	34	0.0	-18.55	299.77	-0.43	-18.98
CCCCC(C(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004930654	0	43	0.0	-11.87	313.09	4.89	-6.98
COC(C(=O)N1C(C)CCS1(=O)=O)C1CCC1	REAL250004930655	0	36	0.0	-13.16	280.12	2.96	-10.20
CC1CCS(=O)(=O)N1C(=O)C1CCC2(CC2)CC1	REAL250004930656	0	39	0.0	-12.43	299.47	4.82	-7.61
CC1CCS(=O)(=O)N1C(=O)C1CCC2=CC(F)=CC=C21	REAL250004930657	0	36	0.0	-14.09	295.73	5.07	-9.02
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C=C1Cl	REAL250004930658	0	29	0.0	-20.10	259.65	2.17	-17.93
COC1=CC=C(C=CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930659	0	37	0.0	-16.55	306.62	3.80	-12.75
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)SC=C1	REAL250004930660	0	26	0.0	-14.87	247.50	2.79	-12.08
CC(=CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CS1	REAL250004930661	0	33	0.0	-14.42	285.63	4.36	-10.06
CC1CCS(=O)(=O)N1C(=O)CCC1=CN(C)N=N1	REAL250004930662	0	34	0.0	-21.39	285.59	1.31	-20.08
CCOCCOCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930663	0	42	0.0	-16.22	339.84	2.07	-14.15
CSC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)O1	REAL250004930664	0	33	0.0	-17.05	280.65	3.28	-13.77
CC(=O)NC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004930665	0	35	0.0	-22.97	287.83	1.74	-21.23
CC1=CC=NN1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930666	0	32	0.0	-18.18	269.37	1.89	-16.29
CC1CCS(=O)(=O)N1C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004930667	0	32	0.0	-21.00	272.51	4.80	-16.20
COC1=NOC(CCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930668	0	35	0.0	-15.64	296.72	0.41	-15.23
CC1CCS(=O)(=O)N1C(=O)CC1=CC(C2CC2)=NO1	REAL250004930669	0	35	0.0	-16.81	294.49	3.70	-13.11
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2SC=CC2=C1	REAL250004930670	0	31	0.0	-19.95	266.69	2.51	-17.44
CC1CCS(=O)(=O)N1C(=O)C1=CSC=C1Cl	REAL250004930671	0	26	0.0	-14.89	247.78	2.74	-12.15
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004930672	0	40	0.0	-14.32	312.44	3.24	-11.08
CCC(CC(=O)N1C(C)CCS1(=O)=O)C(C)(C)C	REAL250004930673	0	43	0.0	-11.59	306.72	4.34	-7.25
CCC1=CC=C(F)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930674	0	35	0.0	-15.65	284.07	4.61	-11.04
COCC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CS1	REAL250004930675	0	33	0.0	-16.25	285.47	2.01	-14.24
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004930676	0	36	0.0	-19.93	289.58	4.80	-15.13
CC1CCS(=O)(=O)N1C(=O)C1=CN2CCC(C)CC2=N1	REAL250004930677	0	39	0.0	-20.60	306.83	4.98	-15.62
CC1CCS(=O)(=O)N1C(=O)CC1CCC(F)(F)CC1	REAL250004930678	0	38	0.0	-13.08	298.37	4.43	-8.65
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930679	0	39	0.0	-14.67	316.71	5.99	-8.68
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(F)F)O1	REAL250004930680	0	29	0.0	-15.74	258.25	3.58	-12.16
CC1CCS(=O)(=O)N1C(=O)C1=C(C(F)F)N=CO1	REAL250004930681	0	28	0.0	-19.17	247.62	0.09	-19.08
CC1=NC=C(C=CC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930682	0	32	0.0	-16.45	284.31	2.48	-13.97
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC2=CC=NN21	REAL250004930683	0	31	0.0	-22.46	269.28	1.95	-20.51
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004930684	0	35	0.0	-17.69	299.20	-0.92	-18.61
CC1CCS(=O)(=O)N1C(=O)C1=CN2CCOCC2=N1	REAL250004930685	0	34	0.0	-20.92	276.93	2.01	-18.91
CCC1=NOC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930686	0	31	0.0	-14.30	253.79	2.09	-12.21
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004930687	0	33	0.0	-15.58	279.76	3.58	-12.00
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004930688	0	34	0.0	-24.80	274.34	-0.66	-25.46
CCC(NC(C)=O)C(=O)N1C(C)CCS1(=O)=O	REAL250004930689	0	35	0.0	-17.84	276.77	0.10	-17.74
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1F	REAL250004930690	0	32	0.0	-17.57	273.99	4.01	-13.56
CC1=CN2C=C(C(=O)N3C(C)CCS3(=O)=O)N=C2C=C1	REAL250004930691	0	35	0.0	-22.26	290.58	5.37	-16.89
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CC=C2S1	REAL250004930692	0	31	0.0	-18.43	268.35	3.11	-15.32
CC1CCS(=O)(=O)N1C(=O)C1COC(=O)N1C	REAL250004930693	0	31	0.0	-17.44	251.39	0.46	-16.98
CC1CCS(=O)(=O)N1C(=O)C1=NC=C2C=CC=CN21	REAL250004930694	0	32	0.0	-22.77	266.09	4.75	-18.02
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1CC1CCC1	REAL250004930695	0	39	0.0	-15.80	305.07	3.89	-11.91
CC1=CC(C)=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930696	0	32	0.0	-14.86	265.27	4.08	-10.78
CC1CCS(=O)(=O)N1C(=O)C1CC1(C)Br	REAL250004930697	0	29	0.0	-13.32	255.55	3.04	-10.28
CC(=CC1CCC(C)CC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930698	0	45	0.0	-12.90	337.99	5.82	-7.08
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004930699	0	35	0.0	-21.51	290.48	3.81	-17.70
CC1CCS(=O)(=O)N1C(=O)C1C(C)OC(C)C1C	REAL250004930700	0	39	0.0	-12.97	293.85	2.21	-10.76
CC1CCS(=O)(=O)N1C(=O)CN1CC(=O)N(C)C1=O	REAL250004930701	0	34	0.0	-20.15	290.17	0.94	-19.21
CSC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CO1	REAL250004930702	0	30	0.0	-16.96	262.38	2.45	-14.51
CC1CCS(=O)(=O)N1C(=O)C1=COC(C(F)F)=C1	REAL250004930703	0	29	0.0	-17.99	253.19	2.33	-15.66
CC1CCS(=O)(=O)N1C(=O)C1CC(C2CC2)C1	REAL250004930704	0	36	0.0	-12.25	282.39	4.54	-7.71
CSCCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930705	0	41	0.0	-13.73	338.06	5.38	-8.35
CC1CCS(=O)(=O)N1C(=O)C=CSC1=CC=CC=C1	REAL250004930706	0	34	0.0	-15.87	302.56	5.06	-10.81
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004930707	0	33	0.0	-13.94	285.64	4.31	-9.63
CC1CCS(=O)(=O)N1C(=O)CC1=C2CCCCN2N=C1	REAL250004930708	0	39	0.0	-17.67	311.07	3.42	-14.25
CC1C(C(=O)N2C(C)CCS2(=O)=O)C1C1CC1	REAL250004930709	0	36	0.0	-11.93	282.89	4.39	-7.54
CC1CCS(=O)(=O)N1C(=O)C1CCCC12CC2	REAL250004930710	0	36	0.0	-13.16	280.47	4.01	-9.15
COC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930711	0	35	0.0	-17.21	283.50	1.32	-15.89
CC1CCS(=O)(=O)N1C(=O)CC1CC2=CC=CC=C2O1	REAL250004930712	0	37	0.0	-17.05	302.32	4.15	-12.90
COCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930713	0	36	0.0	-15.78	295.11	0.80	-14.98
COC1=CC(C)=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930714	0	39	0.0	-16.74	309.26	3.88	-12.86
CC1CCS(=O)(=O)N1C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004930715	0	39	0.0	-13.42	315.46	5.93	-7.49
CC1CC(C(=O)N2C(C)CCS2(=O)=O)C(C)O1	REAL250004930716	0	36	0.0	-13.97	278.15	1.69	-12.28
CC1CCS(=O)(=O)N1C(=O)C1CC2CC1C1CC12	REAL250004930717	0	37	0.0	-11.58	263.32	4.29	-7.29
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004930718	0	33	0.0	-14.86	289.79	5.02	-9.84
CCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004930719	0	35	0.0	-16.78	279.70	2.35	-14.43
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(C#N)N=C1	REAL250004930720	0	32	0.0	-16.81	283.22	2.54	-14.27
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC(C(F)F)=C1	REAL250004930721	0	31	0.0	-15.98	262.90	2.18	-13.80
CCOC(C(=O)N1C(C)CCS1(=O)=O)C1CCOC1	REAL250004930722	0	40	0.0	-12.05	298.41	2.89	-9.16
CC(C(=O)N1C(C)CCS1(=O)=O)C(C)C(C)(C)C	REAL250004930723	0	43	0.0	-11.16	295.95	4.29	-6.87
CC1CCS(=O)(=O)N1C(=O)C=CCCC1=CC=CC=C1	REAL250004930724	0	39	0.0	-15.22	323.37	6.17	-9.05
COC1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1	REAL250004930725	0	32	0.0	-17.10	269.46	2.02	-15.08
CC1=NN(CC(C)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930726	0	38	0.0	-17.68	309.60	3.31	-14.37
CC1CCS(=O)(=O)N1C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004930727	0	36	0.0	-28.28	299.31	3.39	-24.89
CC1=CN=C(F)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930728	0	31	0.0	-18.82	263.83	2.12	-16.70
CC1=CC(F)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930729	0	31	0.0	-16.07	261.64	1.94	-14.13
CCOC1CC2(CC2C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930730	0	40	0.0	-16.30	317.99	3.69	-12.61
CC1CCS(=O)(=O)N1C(=O)C1=COC(C#N)=C1	REAL250004930731	0	27	0.0	-15.54	239.02	1.72	-13.82
CC1CCS(=O)(=O)N1C(=O)C1=CN(C(F)F)N=C1	REAL250004930732	0	29	0.0	-16.85	252.50	1.02	-15.83
CCCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930733	0	35	0.0	-14.55	291.42	4.97	-9.58
CCOCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930734	0	41	0.0	-13.98	327.36	3.40	-10.58
CC1CCS(=O)(=O)N1C(=O)C1=NC=C2CCCCN21	REAL250004930735	0	36	0.0	-20.04	282.89	4.30	-15.74
CCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C(C2CC2)=N1	REAL250004930736	0	39	0.0	-17.07	311.22	3.92	-13.15
CC1CCS(=O)(=O)N1C(=O)C1CCC12CCOCC2	REAL250004930737	0	40	0.0	-13.96	299.04	2.69	-11.27
CC1CCS(=O)(=O)N1C(=O)C1=CN2C=CN=C2N=C1	REAL250004930738	0	31	0.0	-21.17	268.07	4.30	-16.87
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004930739	0	34	0.0	-22.96	277.07	3.44	-19.52
CCOC(C(=O)N1C(C)CCS1(=O)=O)C1CCCC1	REAL250004930740	0	42	0.0	-10.18	307.86	5.39	-4.79
CC1CC1C1CC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930741	0	36	0.0	-13.33	290.25	4.61	-8.72
CCN1N=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930742	0	35	0.0	-19.53	277.24	2.25	-17.28
CC1CCS(=O)(=O)N1C(=O)C1=CN(CC2CC2)N=C1	REAL250004930743	0	36	0.0	-19.18	292.62	3.34	-15.84
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1CCC#N	REAL250004930744	0	36	0.0	-21.39	298.09	2.74	-18.65
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C=CNC2=C1	REAL250004930745	0	32	0.0	-20.65	260.64	1.27	-19.38
CCC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)N=C1	REAL250004930746	0	37	0.0	-17.04	303.78	3.82	-13.22
CC1CCS(=O)(=O)N1C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004930747	0	37	0.0	-14.85	273.68	3.24	-11.61
CSC1=NC=CN=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930748	0	31	0.0	-17.71	268.69	2.04	-15.67
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C2CC2)O1	REAL250004930749	0	32	0.0	-17.48	271.34	1.67	-15.81
CC1=NC=C(CC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930750	0	31	0.0	-17.70	264.81	-0.38	-18.08
CC1CCS(=O)(=O)N1C(=O)CC1CCN(C)C1=O	REAL250004930751	0	36	0.0	-21.38	288.39	2.83	-18.55
CC1=CC(C)=C(CC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930752	0	35	0.0	-14.67	298.68	4.52	-10.15
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(F)C=N1	REAL250004930753	0	31	0.0	-16.20	267.18	2.49	-13.71
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC=C1F	REAL250004930754	0	33	0.0	-16.38	282.72	4.53	-11.85
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=C(F)C=C1	REAL250004930755	0	33	0.0	-14.92	283.61	4.56	-10.36
CC1=NC(C(C)C)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930756	0	39	0.0	-16.03	311.87	2.98	-13.05
CC1CCS(=O)(=O)N1C(=O)C1=CC=CN2N=CC=C12	REAL250004930757	0	32	0.0	-20.14	274.71	2.99	-17.15
CC1CCS(=O)(=O)N1C(=O)C1CCC2=NN=CN2CC1	REAL250004930758	0	38	0.0	-19.87	296.87	4.75	-15.12
CC1CCS(=O)(=O)N1C(=O)CC1CCNC1=O	REAL250004930759	0	33	0.0	-20.66	266.14	0.60	-20.06
CC1CCS(=O)(=O)N1C(=O)C1CNC(=O)N1C	REAL250004930760	0	32	0.0	-18.20	262.30	-1.23	-19.43
CC1CCS(=O)(=O)N1C(=O)C1=CC(=O)N(C)C=N1	REAL250004930761	0	31	0.0	-20.59	261.05	2.95	-17.64
CC1CCS(=O)(=O)N1C(=O)C1CN(C)CC(C)O1	REAL250004930762	0	38	0.0	-16.20	292.85	0.49	-15.71
CC1CCS(=O)(=O)N1C(=O)C1C2(CC2)C12CC2	REAL250004930763	0	34	0.0	-14.66	282.39	4.74	-9.92
CC1CCS(=O)(=O)N1C(=O)C1=C(C(F)F)C=CS1	REAL250004930764	0	29	0.0	-18.36	254.48	3.53	-14.83
CC1CCS(=O)(=O)N1C(=O)CC1CCC(C)(C)CO1	REAL250004930765	0	42	0.0	-14.09	318.28	3.98	-10.11
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)CC(F)F	REAL250004930766	0	37	0.0	-12.92	285.09	3.63	-9.29
CC1CCS(=O)(=O)N1C(=O)C1CCC=CCC1	REAL250004930767	0	36	0.0	-12.34	272.91	4.00	-8.34
CCN1C=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930768	0	36	0.0	-18.13	281.14	4.20	-13.93
CC1CCS(=O)(=O)N1C(=O)CN1N=CC2=CC=CN=C21	REAL250004930769	0	34	0.0	-23.17	290.98	2.77	-20.40
CC(C)N1C(=O)CC[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930770	0	39	0.0	-16.40	305.79	2.92	-13.48
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930771	0	35	0.0	-16.43	282.16	2.98	-13.45
CC1CCS(=O)(=O)N1C(=O)C=CC1=CSC=C1	REAL250004930772	0	30	0.0	-15.18	267.14	3.47	-11.71
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(Cl)C=N1	REAL250004930773	0	31	0.0	-15.82	277.53	2.90	-12.92
CC1CCS(=O)(=O)N1C(=O)C1=COC(C(C)(C)C)=N1	REAL250004930774	0	37	0.0	-17.03	301.49	1.90	-15.13
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004930775	0	36	0.0	-12.71	292.01	4.84	-7.87
CC1CCS(=O)(=O)N1C(=O)CCC1CC(C)(C)CO1	REAL250004930776	0	42	0.0	-14.21	325.68	3.26	-10.95
CC1CCS(=O)(=O)N1C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004930777	0	42	0.0	-12.44	318.47	5.59	-6.85
CC1CCS(=O)(=O)N1C(=O)C1CC2CCC(C1)S2	REAL250004930778	0	37	0.0	-12.60	281.90	4.10	-8.50
CC1CCS(=O)(=O)N1C(=O)C1=CSC=C1C(F)F	REAL250004930779	0	29	0.0	-15.31	261.95	3.04	-12.27
CC(C)CN1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930780	0	38	0.0	-19.94	307.15	4.02	-15.92
CC1CCS(=O)(=O)N1C(=O)CCCCC1=CC=CC=C1	REAL250004930781	0	41	0.0	-13.64	331.73	6.39	-7.25
CC1CCS(=O)(=O)N1C(=O)CC1CC(C)(C)CO1	REAL250004930782	0	39	0.0	-14.90	304.11	3.12	-11.78
CC1CCS(=O)(=O)N1C(=O)C1CCCC(=O)N1C	REAL250004930783	0	36	0.0	-17.29	279.20	1.57	-15.72
CC1CCS(=O)(=O)N1C(=O)CNC(=O)N1CCCC1	REAL250004930784	0	38	0.0	-19.47	305.77	0.69	-18.78
CCN1N=C(C2CC2)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930785	0	39	0.0	-16.91	308.76	3.93	-12.98
CC1=CN2N=CC(C(=O)N3C(C)CCS3(=O)=O)=C2N=C1	REAL250004930786	0	34	0.0	-25.55	280.34	2.70	-22.85
CC1CCS(=O)(=O)N1C(=O)CC1CCC2(CCC2)O1	REAL250004930787	0	40	0.0	-15.62	311.55	4.01	-11.61
C=C1CCC(C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930788	0	36	0.0	-24.78	271.82	3.22	-21.56
CC1CCS(=O)(=O)N1C(=O)C1CCOC2(CCC2)C1	REAL250004930789	0	40	0.0	-13.18	302.20	3.04	-10.14
CC1CCS(=O)(=O)N1C(=O)C1CCC=CCCC1	REAL250004930790	0	39	0.0	-12.66	287.38	4.34	-8.32
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCC2=NN1C	REAL250004930791	0	36	0.0	-18.72	293.14	2.78	-15.94
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1C1CC1	REAL250004930792	0	33	0.0	-16.65	266.85	2.62	-14.03
CC1=CN=C(F)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930793	0	31	0.0	-16.43	260.33	2.03	-14.40
CC(C(=O)N1C(C)CCS1(=O)=O)C1CCCO1	REAL250004930794	0	36	0.0	-28.92	270.31	2.33	-26.59
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004930795	0	36	0.0	-13.49	293.72	4.40	-9.09
CC1=NC(C)=C(CC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930796	0	34	0.0	-15.88	293.58	2.51	-13.37
CC1CCS(=O)(=O)N1C(=O)COCC1=CC=CC=N1	REAL250004930797	0	35	0.0	-17.15	294.64	2.64	-14.51
CCN1C=C(Cl)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930798	0	33	0.0	-17.22	278.71	4.10	-13.12
CC1CCS(=O)(=O)N1C(=O)C1CCC2=NNC=C2C1C	REAL250004930799	0	39	0.0	-15.86	302.64	2.51	-13.35
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930800	0	38	0.0	-16.69	305.23	3.73	-12.96
COC(=O)[C@@H]1C[C@@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930801	0	32	0.0	-17.24	270.14	2.88	-14.36
CC1CCS(=O)(=O)N1C(=O)C1=NNC2=C1CC(C)CC2	REAL250004930802	0	39	0.0	-18.87	303.79	3.30	-15.57
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004930803	0	36	0.0	-19.22	280.81	-0.28	-19.50
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004930804	0	36	0.0	-12.61	275.88	3.98	-8.63
CC1CCS(=O)(=O)N1C(=O)C1=NSC2=CC=CC=C21	REAL250004930805	0	31	0.0	-18.29	269.21	3.98	-14.31
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004930806	0	39	0.0	-14.14	315.71	6.15	-7.99
CC(=O)C1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930807	0	33	0.0	-21.28	273.76	1.68	-19.60
CC1CCS(=O)(=O)N1C(=O)C1C2CCC(=O)C21	REAL250004930808	0	32	0.0	-15.44	251.12	2.62	-12.82
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004930809	0	35	0.0	-22.20	289.29	2.34	-19.86
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004930810	0	37	0.0	-16.80	291.94	4.20	-12.60
CCN1N=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C1CC1	REAL250004930811	0	39	0.0	-19.77	316.65	4.48	-15.29
COC1=NN(C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930812	0	33	0.0	-19.71	271.68	-0.84	-20.55
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004930813	0	34	0.0	-20.68	283.39	4.95	-15.73
CC1=NNC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CC=C12	REAL250004930814	0	35	0.0	-18.92	290.29	2.55	-16.37
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1C#N	REAL250004930815	0	36	0.0	-14.78	294.82	4.47	-10.31
CCOC1C(C)C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930816	0	36	0.0	-15.78	294.09	2.41	-13.37
CC1CCS(=O)(=O)N1C(=O)C1CN(S(C)(=O)=O)C1	REAL250004930817	0	34	0.0	-19.77	290.46	-1.66	-21.43
CC1CCS(=O)(=O)N1C(=O)C1=CN(C)C(=O)N1C	REAL250004930818	0	33	0.0	-18.44	266.88	1.88	-16.56
CC1CCS(=O)(=O)N1C(=O)CCN1C=NN=N1	REAL250004930819	0	30	0.0	-20.57	258.34	1.19	-19.38
COC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930820	0	38	0.0	-15.49	315.84	1.52	-13.97
CC1=CC(C)=C(CC(=O)N2C(C)CCS2(=O)=O)C(=O)N1	REAL250004930821	0	38	0.0	-24.80	310.42	2.11	-22.69
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN(C)C=N1	REAL250004930822	0	33	0.0	-23.86	281.58	3.95	-19.91
CC1CCS(=O)(=O)N1C(=O)CC1CC=CCC1	REAL250004930823	0	36	0.0	-12.46	279.38	4.21	-8.25
CC1CCS(=O)(=O)N1C(=O)C1=C(C(F)F)SC=C1	REAL250004930824	0	29	0.0	-18.13	262.30	3.26	-14.87
CC1=CC(C)=NN1CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930825	0	41	0.0	-18.24	332.97	3.86	-14.38
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC2=CC=CN=C21	REAL250004930826	0	33	0.0	-23.88	274.74	3.44	-20.44
CC(C)C1CC(C(=O)N2C(C)CCS2(=O)=O)CCO1	REAL250004930827	0	42	0.0	-12.91	314.85	3.37	-9.54
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1CCOC2	REAL250004930828	0	37	0.0	-16.70	291.29	3.26	-13.44
CC1CCS(=O)(=O)N1C(=O)CC1CCCC1(F)F	REAL250004930829	0	35	0.0	-16.05	280.05	3.71	-12.34
COC1(C(=O)N2C(C)CCS2(=O)=O)CS(=O)(=O)C1	REAL250004930830	0	33	0.0	-17.41	272.05	-1.39	-18.80
CC1CCS(=O)(=O)N1C(=O)CC1CCC(C2CC2)O1	REAL250004930831	0	40	0.0	-15.33	316.30	4.24	-11.09
CC1CCS(=O)(=O)N1C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004930832	0	39	0.0	-12.21	283.28	4.40	-7.81
CC1=CC=C(C#N)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930833	0	33	0.0	-16.92	279.57	4.23	-12.69
CC1=CC(CC(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004930834	0	31	0.0	-18.74	263.50	2.20	-16.54
COC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CN=C1F	REAL250004930835	0	32	0.0	-16.29	271.82	0.89	-15.40
CC1=CC(Cl)=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930836	0	31	0.0	-16.52	273.78	3.72	-12.80
CC1=NOC(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930837	0	31	0.0	-16.84	264.25	2.20	-14.64
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004930838	0	36	0.0	-16.78	295.83	1.79	-14.99
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004930839	0	36	0.0	-16.63	298.82	2.98	-13.65
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CN2C=N1	REAL250004930840	0	32	0.0	-18.32	267.31	5.93	-12.39
CC1CCS(=O)(=O)N1C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004930841	0	32	0.0	-17.45	275.32	3.66	-13.79
C=CC1(CC(=O)N2C(C)CCS2(=O)=O)CCCCC1	REAL250004930842	0	42	0.0	-11.67	303.81	4.80	-6.87
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930843	0	35	0.0	-16.98	295.00	3.42	-13.56
CC1CCS(=O)(=O)N1C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004930844	0	32	0.0	-19.30	275.46	3.68	-15.62
CC1=C2C=C(C(=O)N3C(C)CCS3(=O)=O)OC2=CC=C1	REAL250004930845	0	35	0.0	-19.45	291.10	5.56	-13.89
CC(C)N1C=CC(CC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930846	0	38	0.0	-19.30	309.56	3.16	-16.14
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2CCC2)N=C1	REAL250004930847	0	36	0.0	-18.46	285.10	2.89	-15.57
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CC=C2O1	REAL250004930848	0	31	0.0	-20.43	264.98	3.08	-17.35
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1C1CCC1	REAL250004930849	0	36	0.0	-16.12	282.25	3.15	-12.97
CC1=C(C=CC(=O)N2C(C)CCS2(=O)=O)SC=N1	REAL250004930850	0	32	0.0	-16.38	281.84	2.29	-14.09
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004930851	0	33	0.0	-14.54	293.93	5.01	-9.53
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1OCC2	REAL250004930852	0	34	0.0	-19.85	277.56	3.18	-16.67
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=C(C(C)(C)C)O1	REAL250004930853	0	41	0.0	-15.93	320.36	4.82	-11.11
CC1=CC(CCC(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004930854	0	34	0.0	-17.38	285.72	2.94	-14.44
CC(C)N1CCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930855	1	40	0.0	-13.03	289.43	1.69	-11.34
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN=CC(F)=C1	REAL250004930856	0	32	0.0	-14.91	278.51	2.79	-12.12
CC[C@@H]1OCC[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930857	0	36	0.0	-13.26	282.64	1.89	-11.37
CC1=CC=CC=C1C(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930858	0	38	0.0	-13.17	295.26	5.13	-8.04
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NC=N1	REAL250004930859	0	31	0.0	-14.80	262.81	0.90	-13.90
COC1=NC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930860	0	31	0.0	-19.81	262.68	-0.30	-20.11
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CSCC(=O)N1	REAL250004930861	0	31	0.0	-15.44	259.55	-0.18	-15.62
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)C(F)F	REAL250004930862	0	34	0.0	-12.72	270.50	3.09	-9.63
CC1CCS(=O)(=O)N1C(=O)[C@H]1CCC(=O)N1C	REAL250004930863	0	33	0.0	-17.13	267.33	1.44	-15.69
CC1CCS(=O)(=O)N1C(=O)C1=CC(C(F)F)=NC=N1	REAL250004930864	0	30	0.0	-15.98	263.92	3.33	-12.65
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004930865	0	29	0.0	-16.46	264.36	3.70	-12.76
CC1CCS(=O)(=O)N1C(=O)C1CCCCC1F	REAL250004930866	0	35	0.0	-14.25	272.33	3.64	-10.61
CC1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004930867	0	34	0.0	-19.19	282.82	2.72	-16.47
CC1CCS(=O)(=O)N1C(=O)CCNC(=O)C=CCl	REAL250004930868	0	33	0.0	-17.20	297.16	0.50	-16.70
CC1CCS(=O)(=O)N1C(=O)C1=C2C=COC2=CC=N1	REAL250004930869	0	31	0.0	-18.89	260.67	2.98	-15.91
CCCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(=O)N1	REAL250004930870	0	38	0.0	-20.94	316.45	2.19	-18.75
CCOC1=CC=CC(CC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930871	0	38	0.0	-17.84	314.82	1.93	-15.91
CC1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004930872	0	34	0.0	-17.26	274.13	3.84	-13.42
CC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(=O)N1	REAL250004930874	0	38	0.0	-24.69	311.91	2.11	-22.58
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004930875	0	28	0.0	-14.85	253.39	1.63	-13.22
CC1CCS(=O)(=O)N1C(=O)C1=CN2CCCCC2=N1	REAL250004930876	0	36	0.0	-21.03	286.03	4.38	-16.65
CC1=NC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CNC2=N1	REAL250004930877	0	34	0.0	-32.23	288.60	2.03	-30.20
CC1=NC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CN=C2N1	REAL250004930877	1	34	0.0	-23.36	284.26	2.01	-21.35
CC1CCS(=O)(=O)N1C(=O)C1=CC(C2CC2)=NN1C	REAL250004930878	0	36	0.0	-17.14	286.79	3.09	-14.05
CCC1=C(C)C=C(C(=O)N2C(C)CCS2(=O)=O)C(=O)N1	REAL250004930879	0	38	0.0	-26.30	310.10	1.99	-24.31
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(CC2CC2)S1	REAL250004930880	0	36	0.0	-14.59	301.53	5.75	-8.84
CC1CCS(=O)(=O)N1C(=O)CC1CCCOCC1	REAL250004930881	0	39	0.0	-12.92	290.25	2.33	-10.59
C=CCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930882	0	33	0.0	-16.34	274.26	2.30	-14.04
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004930883	0	39	0.0	-15.93	302.24	5.56	-10.37
CC1CCS(=O)(=O)N1C(=O)CC1=CN(C)N=N1	REAL250004930884	0	31	0.0	-22.79	263.36	0.56	-22.23
CC1=NOC(CCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930885	0	34	0.0	-15.80	285.72	2.99	-12.81
CC1CCS(=O)(=O)N1C(=O)CC1C(C)(C)C1(C)C	REAL250004930886	0	41	0.0	-12.69	310.41	4.67	-8.02
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004930887	0	42	0.0	-11.84	317.49	5.25	-6.59
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004930888	0	44	0.0	-12.10	322.51	5.02	-7.08
CC(C)CC(C(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004930889	0	43	0.0	-11.33	304.97	4.73	-6.60
CC1CCS(=O)(=O)N1C(=O)C1C2CCC(C2)C1(C)C	REAL250004930890	0	42	0.0	-11.46	296.32	4.72	-6.74
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004930891	0	36	0.0	-21.60	301.87	0.79	-20.81
C[C@@H](C(=O)N1C(C)CCS1(=O)=O)N1C=NN=N1	REAL250004930892	0	30	0.0	-19.17	251.86	0.78	-18.39
C=C(F)C1(CC(=O)N2C(C)CCS2(=O)=O)CCC1	REAL250004930893	0	36	0.0	-12.70	283.53	3.89	-8.81
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C#N)C=C1F	REAL250004930894	0	30	0.0	-15.51	268.23	3.67	-11.84
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004930895	0	32	0.0	-18.39	267.40	-1.82	-20.21
CC1CCS(=O)(=O)N1C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004930896	0	32	0.0	-23.20	270.30	-0.59	-23.79
CC1CCS(=O)(=O)N1C(=O)COC1(C)CCCC1	REAL250004930897	0	39	0.0	-15.49	300.92	3.74	-11.75
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004930898	0	34	0.0	-18.22	281.53	4.95	-13.27
CC1CCS(=O)(=O)N1C(=O)CCC1CC(F)(F)C1	REAL250004930899	0	35	0.0	-13.71	290.32	4.06	-9.65
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N=C1F	REAL250004930900	0	31	0.0	-19.08	262.18	3.23	-15.85
CC1CCS(=O)(=O)N1C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004930901	0	34	0.0	-14.74	269.28	1.82	-12.92
CC1CCS(=O)(=O)N1C(=O)CCC1CC1(C)C	REAL250004930902	0	38	0.0	-12.54	300.52	4.52	-8.02
CC1CCS(=O)(=O)N1C(=O)COC1=CC=C(F)C=N1	REAL250004930903	0	32	0.0	-16.85	280.31	1.34	-15.51
CC1CCS(=O)(=O)N1C(=O)CC1COCC(C)(C)O1	REAL250004930904	0	40	0.0	-15.29	309.83	2.23	-13.06
CC1CCS(=O)(=O)N1C(=O)C1CCOC(C)(C)C1	REAL250004930905	0	39	0.0	-26.27	286.22	1.61	-24.66
CC1CCS(=O)(=O)N1C(=O)CCCCC(F)(F)F	REAL250004930906	0	34	0.0	-13.62	289.96	3.75	-9.87
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004930907	0	33	0.0	-14.38	277.07	1.69	-12.69
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004930908	0	40	0.0	-15.91	302.85	5.37	-10.54
COC1CCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930909	0	36	0.0	-13.53	277.21	2.04	-11.49
CC1CCS(=O)(=O)N1C(=O)C1CC2CCCC21	REAL250004930910	0	36	0.0	-12.33	272.72	4.11	-8.22
COC(=O)[C@H]1C[C@@H](C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930911	0	35	0.0	-16.19	286.45	3.02	-13.17
CCC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004930912	0	31	0.0	-17.08	269.12	2.75	-14.33
CC1CCS(=O)(=O)N1C(=O)C1CCC2CC2CC1	REAL250004930913	0	39	0.0	-12.13	290.44	4.74	-7.39
CC1CCS(=O)(=O)N1C(=O)CC1CCC=CCC1	REAL250004930914	0	39	0.0	-11.99	293.35	4.72	-7.27
CC1CCS(=O)(=O)N1C(=O)C1=CCCOCC1	REAL250004930915	0	34	0.0	-14.03	270.46	1.65	-12.38
CC1CCS(=O)(=O)N1C(=O)C1=CCCC(C)(C)C1	REAL250004930916	0	39	0.0	-13.42	297.58	4.38	-9.04
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CN=C1	REAL250004930917	0	32	0.0	-17.37	272.09	2.73	-14.64
CSC1=CC=CC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930918	0	36	0.0	-16.39	304.87	4.94	-11.45
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2CC2)O1	REAL250004930919	0	33	0.0	-17.57	276.62	4.88	-12.69
COC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004930920	0	39	0.0	-15.37	313.66	3.81	-11.56
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004930921	0	32	0.0	-19.01	276.66	2.35	-16.66
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2SCCN12	REAL250004930922	0	31	0.0	-22.43	262.60	2.27	-20.16
CC1CCS(=O)(=O)N1C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004930923	0	37	0.0	-13.65	282.92	4.61	-9.04
CC1CCS(=O)(=O)N1C(=O)C1CC2CC2CC1C	REAL250004930924	0	39	0.0	-12.41	292.72	4.52	-7.89
CC1CCS(=O)(=O)N1C(=O)C1=CN(C)C=CC1=O	REAL250004930925	0	32	0.0	-33.20	271.86	2.40	-30.80
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2SC=NC2=C1	REAL250004930926	0	31	0.0	-20.61	266.98	2.43	-18.18
CC1CCS(=O)(=O)N1C(=O)CC1=NOC(C2CC2)=C1	REAL250004930927	0	35	0.0	-18.23	295.13	3.79	-14.44
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC=C1	REAL250004930928	0	33	0.0	-15.64	277.22	4.49	-11.15
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC=C1Cl	REAL250004930929	0	33	0.0	-15.75	291.46	4.92	-10.83
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC(F)=C1	REAL250004930930	0	33	0.0	-14.71	283.63	4.56	-10.15
COC1=CC(C#N)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930931	0	34	0.0	-16.67	291.02	3.03	-13.64
CC1CCS(=O)(=O)N1C(=O)COC1CCCCCC1	REAL250004930932	0	42	0.0	-14.84	316.08	4.40	-10.44
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004930933	0	39	0.0	-11.46	284.81	4.69	-6.77
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004930934	0	39	0.0	-15.75	301.16	5.61	-10.14
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004930935	0	37	0.0	-16.78	295.16	4.10	-12.68
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC2=NC=NC=C21	REAL250004930936	0	32	0.0	-15.78	266.47	2.76	-13.02
CC1=NOC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930937	0	31	0.0	-16.30	263.53	1.99	-14.31
CC1CCS(=O)(=O)N1C(=O)CC1=C(Cl)C=NN1C	REAL250004930938	0	32	0.0	-16.03	284.97	2.05	-13.98
CC1CCS(=O)(=O)N1C(=O)C1=CN2CCOCC2=C1	REAL250004930939	0	35	0.0	-18.97	277.16	2.09	-16.88
CC1CCS(=O)(=O)N1C(=O)CC1CCC2CC2C1	REAL250004930940	0	39	0.0	-12.10	294.97	4.91	-7.19
CC1=NSC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930941	0	28	0.0	-15.75	243.79	1.77	-13.98
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CC=CN2C=N1	REAL250004930942	0	32	0.0	-24.05	267.02	5.53	-18.52
CC1=CC=CN2N=C(C(=O)N3C(C)CCS3(=O)=O)C=C12	REAL250004930943	0	35	0.0	-22.96	291.05	4.18	-18.78
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004930944	0	34	0.0	-17.54	279.83	1.11	-16.43
CCOCCOCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930945	0	39	0.0	-15.83	318.34	1.30	-14.53
CC1CCS(=O)(=O)N1C(=O)COC1(C)CCOCC1	REAL250004930946	0	40	0.0	-15.66	307.16	1.99	-13.67
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004930947	0	37	0.0	-16.24	295.64	2.71	-13.53
CC1=CSC(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930948	0	32	0.0	-14.27	279.19	3.80	-10.47
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC2(F)F)C1	REAL250004930949	0	33	0.0	-13.83	277.54	3.92	-9.91
CC1CCS(=O)(=O)N1C(=O)C=CC1=NC=CS1	REAL250004930950	0	29	0.0	-17.82	264.84	1.83	-15.99
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004930951	0	36	0.0	-16.40	285.23	3.12	-13.28
COC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CS1	REAL250004930952	0	30	0.0	-17.86	263.15	1.74	-16.12
CC1CCS(=O)(=O)N1C(=O)C1C(F)(F)C12CCC2	REAL250004930953	0	33	0.0	-15.17	276.09	3.87	-11.30
COCC1(CC(=O)N2C(C)CCS2(=O)=O)CCCC1	REAL250004930954	0	42	0.0	-13.04	316.91	3.31	-9.73
CC1CCS(=O)(=O)N1C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004930955	0	32	0.0	-25.80	274.77	0.50	-25.30
CC1CCS(=O)(=O)N1C(=O)CCC(=O)N(C)C	REAL250004930956	0	35	0.0	-18.87	284.72	1.31	-17.56
CC1CCS(=O)(=O)N1C(=O)CCC[N+](=O)[O-]	REAL250004930957	0	30	0.0	-16.33	257.93	2.21	-14.12
C[C@H](CC1CCCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930958	0	44	0.0	-12.35	326.67	5.39	-6.96
CC1=CC(COCC(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004930959	0	35	0.0	-17.49	298.01	2.50	-14.99
CCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004930960	0	38	0.0	-16.33	301.18	3.11	-13.22
CCCN1N=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930961	0	38	0.0	-18.95	299.33	3.03	-15.92
CC1CCS(=O)(=O)N1C(=O)COCC(F)(F)F	REAL250004930962	0	29	0.0	-16.74	261.48	1.74	-15.00
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004930963	0	43	0.0	-11.85	328.39	6.09	-5.76
CC1CCS(=O)(=O)N1C(=O)C1=C2SC=CC2=NC=C1	REAL250004930964	0	31	0.0	-17.93	273.28	2.76	-15.17
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1COC2	REAL250004930965	0	31	0.0	-16.95	254.49	0.70	-16.25
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004930966	0	38	0.0	-15.44	295.49	3.89	-11.55
CC1CCS(=O)(=O)N1C(=O)CN1C=C(C#N)C=N1	REAL250004930967	0	30	0.0	-18.97	268.81	1.86	-17.11
CC1=CN2C=C(C(=O)N3C(C)CCS3(=O)=O)SC2=N1	REAL250004930968	0	32	0.0	-19.32	276.68	4.02	-15.30
CC1CCS(=O)(=O)N1C(=O)CCC1=CON=C1	REAL250004930969	0	31	0.0	-15.53	263.78	2.23	-13.30
CC1=CC(C2CC2)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930970	0	38	0.0	-17.05	304.54	4.07	-12.98
CC1CCS(=O)(=O)N1C(=O)C1C2CCOCC21	REAL250004930971	0	34	0.0	-13.42	258.98	3.14	-10.28
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004930972	0	35	0.0	-15.56	289.92	3.59	-11.97
CC1=CC=C(C(C)CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930973	0	41	0.0	-13.26	323.65	5.95	-7.31
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)C=C(C)O1	REAL250004930974	0	35	0.0	-16.15	279.62	3.65	-12.50
CCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)O1	REAL250004930975	0	35	0.0	-16.07	279.63	3.65	-12.42
CC1CCS(=O)(=O)N1C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004930976	0	34	0.0	-17.85	278.94	1.49	-16.36
CC1CCS(=O)(=O)N1C(=O)C1(F)CCOC1C	REAL250004930977	0	33	0.0	-13.69	254.93	1.34	-12.35
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004930978	0	36	0.0	-20.26	300.15	3.08	-17.18
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1C(=O)NCC2	REAL250004930979	0	34	0.0	-27.32	274.95	1.21	-26.11
COC(C(=O)N1C(C)CCS1(=O)=O)C1CCCOC1	REAL250004930980	0	40	0.0	-14.63	305.09	2.03	-12.60
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004930981	0	36	0.0	-21.00	289.44	4.83	-16.17
CC1CCS(=O)(=O)N1C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004930982	0	32	0.0	-18.36	274.76	3.63	-14.73
CCC(C)(C)CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930983	0	43	0.0	-12.26	319.79	4.77	-7.49
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930984	0	39	0.0	-14.54	316.70	6.00	-8.54
CCCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)O1	REAL250004930985	0	38	0.0	-15.81	301.12	4.43	-11.38
CC1CCS(=O)(=O)N1C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004930986	0	35	0.0	-22.57	291.23	3.02	-19.55
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)OC=N1	REAL250004930987	0	31	0.0	-17.10	257.51	0.56	-16.54
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004930988	0	40	0.0	-15.13	304.14	3.76	-11.37
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004930989	0	33	0.0	-21.52	272.07	1.58	-19.94
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N=CS1	REAL250004930990	0	28	0.0	-16.92	242.76	2.14	-14.78
CC1CCS(=O)(=O)N1C(=O)C1=CSC2=NC=CN12	REAL250004930991	0	29	0.0	-18.29	263.96	2.75	-15.54
CSC(C(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004930992	0	35	0.0	-13.30	279.43	3.19	-10.11
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004930993	0	31	0.0	-16.70	267.26	-2.38	-19.08
CC1CCS(=O)(=O)N1C(=O)C1=CC(C2CCC2)=NN1C	REAL250004930994	0	39	0.0	-16.67	302.31	3.56	-13.11
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(C)=N1	REAL250004930995	0	34	0.0	-16.36	273.62	2.58	-13.78
CC1CCS(=O)(=O)N1C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004930996	0	36	0.0	-16.12	296.65	5.39	-10.73
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004930997	0	35	0.0	-12.01	288.24	4.57	-7.44
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=NC=NN21	REAL250004930998	0	35	0.0	-21.03	281.90	3.45	-17.58
CCOC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)N=C1	REAL250004930999	0	38	0.0	-17.25	312.20	2.60	-14.65
CCC1=CNC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931000	0	33	0.0	-17.33	262.61	2.45	-14.88
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=C(F)N=C1	REAL250004931001	0	32	0.0	-17.53	278.50	2.67	-14.86
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=NN2C=C1	REAL250004931002	0	31	0.0	-19.28	269.12	3.61	-15.67
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004931003	0	37	0.0	-13.28	272.58	2.05	-11.23
CC1CCS(=O)(=O)N1C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004931004	0	33	0.0	-15.93	277.49	3.29	-12.64
CC1=CC=C(Cl)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931005	0	32	0.0	-16.03	277.56	4.38	-11.65
CCC(CCOC)C(=O)N1C(C)CCS1(=O)=O	REAL250004931006	0	38	0.0	-13.54	291.21	1.94	-11.60
CC1CCS(=O)(=O)N1C(=O)CC1=CC=NN1C	REAL250004931007	0	32	0.0	-16.83	267.66	1.54	-15.29
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1CCF	REAL250004931008	0	32	0.0	-15.01	262.92	1.94	-13.07
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)N=CS1	REAL250004931009	0	31	0.0	-16.70	264.25	2.90	-13.80
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2SC=CN12	REAL250004931010	0	29	0.0	-22.14	252.44	2.68	-19.46
CC1=NC=C(CCC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004931011	0	34	0.0	-14.98	295.50	2.77	-12.21
CCCN1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931012	0	35	0.0	-20.03	287.36	3.25	-16.78
CCC(C)N1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931013	0	38	0.0	-16.16	294.70	3.18	-12.98
C[C@H](CC(F)(F)F)C(=O)N1C(C)CCS1(=O)=O	REAL250004931014	0	31	0.0	-12.32	257.19	2.70	-9.62
CCN1C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931015	0	33	0.0	-17.81	260.92	3.57	-14.24
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004931016	0	33	0.0	-12.14	270.98	3.70	-8.44
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(CCCC2)O1	REAL250004931017	0	36	0.0	-17.76	286.72	5.18	-12.58
CC1CCS(=O)(=O)N1C(=O)CN1CCNC(=O)C1	REAL250004931018	0	35	0.0	-19.24	279.59	-2.61	-21.85
CC1CC(=O)NC1C(=O)N1C(C)CCS1(=O)=O	REAL250004931019	0	33	0.0	-16.01	262.30	-0.51	-16.52
CCC1CC(C(=O)N2C(C)CCS2(=O)=O)CCC1=O	REAL250004931020	0	40	0.0	-13.82	306.24	4.07	-9.75
CC1CCS(=O)(=O)N1C(=O)C1=C2C=COC2=CC=C1F	REAL250004931021	0	32	0.0	-20.21	280.89	3.54	-16.67
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CCOC2	REAL250004931022	0	37	0.0	-13.25	286.10	2.19	-11.06
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCCC2=N1	REAL250004931023	0	35	0.0	-18.17	280.95	4.46	-13.71
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1CCCC2	REAL250004931024	0	36	0.0	-17.24	280.04	3.96	-13.28
CCC1(CC)CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931025	0	41	0.0	-11.95	305.49	4.65	-7.30
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004931026	0	39	0.0	-12.63	294.38	4.57	-8.06
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004931027	0	35	0.0	-18.24	290.66	3.49	-14.75
COC1=CC=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931028	0	32	0.0	-19.64	265.51	0.79	-18.85
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004931029	0	34	0.0	-23.63	283.62	-0.77	-24.40
CC(=O)OCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004931030	0	34	0.0	-16.70	285.86	2.77	-13.93
CC(=O)NC(CC(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931031	0	41	0.0	-16.47	312.05	1.33	-15.14
CC1=C(C)OC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931032	0	37	0.0	-17.53	306.84	0.95	-16.58
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1CNC2=O	REAL250004931033	0	34	0.0	-17.96	283.73	0.72	-17.24
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2COC2)N=N1	REAL250004931034	0	33	0.0	-20.81	275.90	-0.72	-21.53
CC1CCS(=O)(=O)N1C(=O)C1=NN(CCF)C=C1	REAL250004931035	0	32	0.0	-19.06	272.45	2.63	-16.43
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=C(F)N=C1	REAL250004931036	0	34	0.0	-15.84	290.06	2.99	-12.85
CC1=NC=C(CC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004931037	0	31	0.0	-15.58	274.10	1.99	-13.59
CCCC(CC)CC(=O)N1C(C)CCS1(=O)=O	REAL250004931038	0	40	0.0	-12.04	303.45	4.45	-7.59
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1CSC2	REAL250004931039	0	31	0.0	-15.81	264.67	2.86	-12.95
CC1=CC=C2OC=C(C(=O)N3C(C)CCS3(=O)=O)C2=C1	REAL250004931040	0	35	0.0	-18.46	285.21	4.27	-14.19
CC1=CC=C2C(C(=O)N3C(C)CCS3(=O)=O)=COC2=C1	REAL250004931041	0	35	0.0	-17.93	285.18	4.29	-13.64
CC1CCS(=O)(=O)N1C(=O)C1C(F)(F)C12CC2	REAL250004931042	0	30	0.0	-15.85	262.93	3.41	-12.44
CC1CCS(=O)(=O)N1C(=O)C(F)C1=CC=C(F)C=C1	REAL250004931043	0	32	0.0	-14.35	276.59	4.10	-10.25
C=CCOC(=O)NCC(=O)N1C(C)CCS1(=O)=O	REAL250004931044	0	34	0.0	-16.12	291.60	-0.40	-16.52
COCC1=C(C(=O)N2C(C)CCS2(=O)=O)OC=C1	REAL250004931045	0	33	0.0	-17.06	275.46	2.32	-14.74
CC1CCS(=O)(=O)N1C(=O)C1=CN(CCCF)N=N1	REAL250004931046	0	34	0.0	-24.27	289.45	1.95	-22.32
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(S1)N(C)N=C2	REAL250004931047	0	32	0.0	-16.98	276.07	2.71	-14.27
CC1CCS(=O)(=O)N1C(=O)C1CC2C=CCC(C2)C1	REAL250004931048	0	40	0.0	-23.78	285.42	4.05	-19.73
COC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931049	0	32	0.0	-17.81	260.15	0.58	-17.23
CC1CCS(=O)(=O)N1C(=O)C[C@H]1COC(=O)N1	REAL250004931050	0	31	0.0	-19.26	258.74	-1.60	-20.86
CC1=CNC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931051	0	35	0.0	-18.24	290.12	2.10	-16.14
COC(C(=O)N1C(C)CCS1(=O)=O)C1CC(F)(F)C1	REAL250004931052	0	36	0.0	-12.69	287.65	4.05	-8.64
CC1CCS(=O)(=O)N1C(=O)COC1CCCOC1	REAL250004931053	0	37	0.0	-15.66	294.95	1.57	-14.09
CC1CCS(=O)(=O)N1C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004931054	0	44	0.0	-11.78	317.60	4.85	-6.93
CC1=CC(CCC(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004931055	0	38	0.0	-18.73	311.11	2.98	-15.75
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C(F)=C1	REAL250004931056	0	29	0.0	-16.34	250.99	1.57	-14.77
CC1CCS(=O)(=O)N1C(=O)C1C(C)(C)C1(F)F	REAL250004931057	0	32	0.0	-14.57	263.95	3.09	-11.48
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004931058	0	34	0.0	-18.76	277.99	0.56	-18.20
CC1CCS(=O)(=O)N1C(=O)C1=NC=C(Cl)C=N1	REAL250004931059	0	27	0.0	-16.51	247.79	2.35	-14.16
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(C#N)C=C1F	REAL250004931060	0	33	0.0	-16.29	293.69	4.43	-11.86
CCC(CC(=O)N1C(C)CCS1(=O)=O)C1CC1	REAL250004931061	0	38	0.0	-12.16	295.84	4.51	-7.65
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCOCC2=C1	REAL250004931062	0	37	0.0	-16.96	289.37	3.15	-13.81
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1F	REAL250004931063	0	34	0.0	-18.78	280.44	3.61	-15.17
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC(=O)N2)C1	REAL250004931064	0	34	0.0	-16.56	277.23	-0.74	-17.30
CC1CCS(=O)(=O)N1C(=O)C1CCC2=NN=NN2C1	REAL250004931065	0	34	0.0	-17.91	275.73	1.03	-16.88
COCN1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931066	0	33	0.0	-18.12	269.11	-0.44	-18.56
CC1CCS(=O)(=O)N1C(=O)CN1N=NN=C1C1CC1	REAL250004931067	0	34	0.0	-20.31	289.17	1.89	-18.42
CCN1C=C(Cl)C(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931068	0	32	0.0	-19.82	280.97	3.02	-16.80
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=NC=N1	REAL250004931069	0	31	0.0	-18.89	269.59	2.78	-16.11
CCC(C(=O)N1C(C)CCS1(=O)=O)C1CCOCC1	REAL250004931070	0	42	0.0	-12.71	312.20	2.96	-9.75
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004931071	0	31	0.0	-14.88	262.95	-0.75	-15.63
CC1CCS(=O)(=O)N1C(=O)CCC1CCC(=O)NC1	REAL250004931072	0	39	0.0	-17.48	306.81	1.00	-16.48
CC1CCS(=O)(=O)N1C(=O)C(F)CC1CCCC1	REAL250004931073	0	38	0.0	-13.94	296.15	4.35	-9.59
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CCCO2	REAL250004931074	0	37	0.0	-14.03	287.44	2.40	-11.63
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004931075	0	34	0.0	-23.04	278.03	0.56	-22.48
COC1C[C@@H]2CC(C(=O)N3C(C)CCS3(=O)=O)C[C@H]12	REAL250004931076	0	40	0.0	-12.40	301.96	3.15	-9.25
CC1=CC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CC=C2O1	REAL250004931077	0	35	0.0	-18.86	290.81	4.41	-14.45
CC1CCS(=O)(=O)N1C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004931078	0	36	0.0	-14.91	285.88	5.07	-9.84
CC1CCS(=O)(=O)N1C(=O)CC12CCC(CC1)C2(C)C	REAL250004931079	0	45	0.0	-11.83	321.95	5.37	-6.46
CC1CCS(=O)(=O)N1C(=O)C1CCC2(CCC2)CC1	REAL250004931080	0	42	0.0	-12.30	311.67	5.19	-7.11
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CSC2=CC=C1	REAL250004931081	0	32	0.0	-16.50	277.15	4.55	-11.95
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C=CSC2=C1	REAL250004931082	0	32	0.0	-18.29	272.76	4.45	-13.84
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(C)=N1	REAL250004931083	0	35	0.0	-18.34	284.27	0.45	-17.89
COCCC(C)(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004931084	0	41	0.0	-12.75	308.47	2.47	-10.28
CCSC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931085	0	32	0.0	-14.24	265.03	3.05	-11.19
CC1CCS(=O)(=O)N1C(=O)CC1COCCO1	REAL250004931086	0	34	0.0	-15.51	272.39	0.91	-14.60
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)C(C)(F)F	REAL250004931087	0	37	0.0	-14.03	284.28	3.48	-10.55
CCC1(C)CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931088	0	38	0.0	-12.12	288.47	4.09	-8.03
CC1CCS(=O)(=O)N1C(=O)CCC=CBr	REAL250004931089	0	29	0.0	-12.34	263.12	3.07	-9.27
CC(CC(=O)N1C(C)CCS1(=O)=O)C(F)F	REAL250004931090	0	31	0.0	-13.52	256.97	2.62	-10.90
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)C=N1	REAL250004931091	0	34	0.0	-15.85	275.21	2.68	-13.17
CC1=CC(F)=CC(C(C)C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931092	0	38	0.0	-13.06	309.74	5.25	-7.81
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=CC=NN21	REAL250004931093	0	36	0.0	-19.84	285.47	2.76	-17.08
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCCC2=C1	REAL250004931094	0	35	0.0	-17.35	276.06	3.15	-14.20
CC1=NC(C2CC2)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931095	0	37	0.0	-16.52	302.56	3.45	-13.07
CC1CCS(=O)(=O)N1C(=O)CC1OCCC1(C)C	REAL250004931096	0	39	0.0	-14.90	297.59	2.90	-12.00
CC1=NN=C(CCC(=O)N2C(C)CCS2(=O)=O)N1C	REAL250004931097	0	37	0.0	-22.10	304.20	3.67	-18.43
CCC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004931098	0	36	0.0	-16.22	292.29	2.37	-13.85
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004931099	0	40	0.0	-12.60	294.68	2.74	-9.86
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004931100	0	36	0.0	-29.11	275.06	3.43	-25.68
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NC(C)=N1	REAL250004931101	0	33	0.0	-16.29	274.03	2.95	-13.34
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NS1	REAL250004931102	0	28	0.0	-15.01	247.50	1.66	-13.35
CC1CCS(=O)(=O)N1C(=O)C1=NNC2=C1COC2(C)C	REAL250004931103	0	37	0.0	-17.98	299.23	0.87	-17.11
CC1CCS(=O)(=O)N1C(=O)C1=C2COC(C)(C)C2=NN1	REAL250004931103	1	37	0.0	-17.37	295.32	0.80	-16.57
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN=CC=N1	REAL250004931104	0	31	0.0	-18.83	269.45	1.12	-17.71
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2CCCC2)N=C1	REAL250004931105	0	39	0.0	-17.84	302.62	3.55	-14.29
CCCC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004931106	0	34	0.0	-16.89	290.62	3.53	-13.36
CC1=NN(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1Cl	REAL250004931107	0	32	0.0	-16.72	287.77	1.97	-14.75
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(F)C(F)=C1	REAL250004931108	0	28	0.0	-14.81	243.49	1.18	-13.63
COC(=O)C(OC)C(=O)N1C(C)CCS1(=O)=O	REAL250004931109	0	32	0.0	-17.90	268.55	2.08	-15.82
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931110	0	35	0.0	-16.84	281.62	3.72	-13.12
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004931111	0	36	0.0	-15.05	289.95	5.02	-10.03
COC1=CC=NC(C(=O)N2C(C)CCS2(=O)=O)=C1F	REAL250004931112	0	32	0.0	-20.11	269.56	2.06	-18.05
CC1CCS(=O)(=O)N1C(=O)C1=NN(CC#N)C=C1	REAL250004931113	0	30	0.0	-27.67	265.29	2.21	-25.46
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCOC2=C1	REAL250004931114	0	34	0.0	-17.81	271.60	2.93	-14.88
CC1CCS(=O)(=O)N1C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004931115	0	37	0.0	-13.47	284.47	2.22	-11.25
CC1CCS(=O)(=O)N1C(=O)CN1N=NC(C2CC2)=N1	REAL250004931116	0	34	0.0	-18.62	291.14	1.54	-17.08
CC1=CC(=O)N(CCC(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004931117	0	37	0.0	-21.91	309.26	3.43	-18.48
CCN1C=NC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931118	0	31	0.0	-23.25	260.66	3.51	-19.74
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1CC#N	REAL250004931119	0	30	0.0	-18.60	256.39	1.55	-17.05
CC(C)CC(F)C(=O)N1C(C)CCS1(=O)=O	REAL250004931120	0	34	0.0	-13.88	271.12	3.06	-10.82
C=C(Cl)CCC(=O)N1C(C)CCS1(=O)=O	REAL250004931121	0	29	0.0	-12.98	258.67	2.89	-10.09
CC(CC1CCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931122	0	38	0.0	-12.37	290.03	4.28	-8.09
CC1CCS(=O)(=O)N1C(=O)CCCC1CCC1	REAL250004931123	0	38	0.0	-12.50	298.62	4.67	-7.83
CC(CN1C=CN=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931125	0	35	0.0	-24.31	278.15	3.17	-21.14
CC1CCS(=O)(=O)N1C(=O)C=CCOC1=CC=CC=C1	REAL250004931126	0	37	0.0	-16.10	310.44	4.19	-11.91
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2OC=CC2=C1	REAL250004931127	0	31	0.0	-19.32	257.95	0.37	-18.95
C=CCC(C)(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004931128	0	38	0.0	-11.64	289.69	4.01	-7.63
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004931129	0	42	0.0	-13.56	322.24	3.48	-10.08
CCC(CC(=O)N1C(C)CCS1(=O)=O)C1CCC1	REAL250004931130	0	41	0.0	-11.87	307.28	4.90	-6.97
CC1=NC=CC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004931131	0	35	0.0	-16.06	289.93	3.23	-12.83
CC1=CN=CC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004931132	0	35	0.0	-15.88	290.08	3.27	-12.61
CC(=CC1=CC=CS1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931133	0	33	0.0	-13.99	282.25	3.71	-10.28
CC1CCS(=O)(=O)N1C(=O)C1CC2CCC(C2)C1	REAL250004931134	0	39	0.0	-10.60	253.91	4.32	-6.28
CC1CCS(=O)(=O)N1C(=O)C1CC(=O)C1(C)C	REAL250004931135	0	34	0.0	-16.02	272.40	2.37	-13.65
CCCC1=C(C(=O)N2C(C)CCS2(=O)=O)OC=N1	REAL250004931136	0	34	0.0	-16.91	279.02	1.34	-15.57
CC1=CC=C(C)C(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931137	0	34	0.0	-17.16	273.09	3.88	-13.28
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004931138	0	35	0.0	-15.97	282.37	1.69	-14.28
CCCC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004931139	0	41	0.0	-14.04	331.80	6.24	-7.80
CC(C)N1C=CC(C(=O)N2C(C)CCS2(=O)=O)=CC1=O	REAL250004931140	0	38	0.0	-22.40	306.17	3.54	-18.86
C=CC1(CC(=O)N2C(C)CCS2(=O)=O)CCOCC1	REAL250004931141	0	40	0.0	-12.47	295.50	2.45	-10.02
CC(=CC1=CC=C(F)C=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931142	0	36	0.0	-13.72	301.95	5.03	-8.69
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004931143	0	34	0.0	-19.20	283.57	3.76	-15.44
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CNC2=CN=C1	REAL250004931144	0	32	0.0	-22.36	267.46	1.45	-20.91
CC1CCS(=O)(=O)N1C(=O)CC1CCCC(C#N)C1	REAL250004931145	0	39	0.0	-15.09	307.37	4.59	-10.50
CC1CCS(=O)(=O)N1C(=O)CC1CCN2C=NC=C2C1	REAL250004931146	0	39	0.0	-17.84	306.02	4.96	-12.88
CC1CCS(=O)(=O)N1C(=O)CCC1=NC=C(F)C=N1	REAL250004931147	0	33	0.0	-15.14	285.22	2.09	-13.05
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC2=C1CCCC2	REAL250004931148	0	38	0.0	-17.27	295.16	3.82	-13.45
CC1=CC=CN2N=CC(C(=O)N3C(C)CCS3(=O)=O)=C12	REAL250004931149	0	35	0.0	-21.92	284.53	3.50	-18.42
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=CN=NN21	REAL250004931150	0	31	0.0	-26.11	267.80	1.61	-24.50
CC1=C2N=C(C(=O)N3C(C)CCS3(=O)=O)C=CN2N=C1	REAL250004931151	0	34	0.0	-19.20	284.62	4.01	-15.19
CC1CCS(=O)(=O)N1C(=O)C1=C2SN=CC2=CC=C1	REAL250004931152	0	31	0.0	-20.42	273.42	3.43	-16.99
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(F)F)C=N1	REAL250004931153	0	31	0.0	-16.86	267.75	3.49	-13.37
CC1=CC=CN=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004931154	0	35	0.0	-19.49	292.24	3.50	-15.99
CCC1=CSC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931155	0	32	0.0	-14.30	270.37	3.62	-10.68
CC(C)C1CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931156	0	38	0.0	-11.96	292.51	4.35	-7.61
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NNC1=O	REAL250004931157	0	31	0.0	-15.84	260.15	0.11	-15.73
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CC=CN2N=N1	REAL250004931158	0	31	0.0	-27.13	262.43	2.25	-24.88
CC1CCS(=O)(=O)N1C(=O)CC1CCC(C)C(C)C1	REAL250004931159	0	44	0.0	-11.91	325.26	5.39	-6.52
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC2=NC=CC=C21	REAL250004931160	0	33	0.0	-17.90	271.42	2.97	-14.93
CC1CCS(=O)(=O)N1C(=O)CC1=CN=CN=C1	REAL250004931161	0	30	0.0	-15.50	257.03	2.03	-13.47
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC=C1	REAL250004931162	0	33	0.0	-15.64	277.22	4.49	-11.15
CC1CCS(=O)(=O)N1C(=O)C1=CSC2=CN=CN21	REAL250004931163	0	29	0.0	-16.78	263.88	3.42	-13.36
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=C1N(C)N=N2	REAL250004931164	0	38	0.0	-18.00	299.01	1.69	-16.31
CC(C)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1F	REAL250004931165	0	38	0.0	-17.67	306.21	5.17	-12.50
CC(C)C1=CC=C(F)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931166	0	38	0.0	-17.01	307.59	5.20	-11.81
CC1=NC(C#N)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931167	0	32	0.0	-14.74	274.69	2.34	-12.40
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004931168	0	37	0.0	-16.63	301.83	1.83	-14.80
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2C1	REAL250004931169	0	34	0.0	-15.76	284.63	5.02	-10.74
CC1CCS(=O)(=O)N1C(=O)C1=CN=CN(C)C1=O	REAL250004931170	0	31	0.0	-28.01	265.27	1.71	-26.30
C=CCCC(CC(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931171	0	44	0.0	-11.43	327.28	5.52	-5.91
C=CCC(CC(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931172	0	41	0.0	-11.65	313.94	4.89	-6.76
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2N=CC=CN12	REAL250004931173	0	31	0.0	-26.14	256.15	4.03	-22.11
C#CC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931174	0	31	0.0	-19.07	263.00	4.27	-14.80
C[C@@H](C(=O)N1C(C)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004931175	0	35	0.0	-12.75	286.99	4.59	-8.16
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004931176	0	39	0.0	-13.16	307.84	5.87	-7.29
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC2F)C1	REAL250004931177	0	33	0.0	-13.31	270.04	3.86	-9.45
CC1CCS(=O)(=O)N1C(=O)C1=NN2CC(F)CC2=C1	REAL250004931178	0	33	0.0	-20.36	274.84	2.54	-17.82
COC1=CC=CC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931179	0	38	0.0	-16.61	315.18	1.59	-15.02
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C2=C1COCC2	REAL250004931180	0	37	0.0	-21.47	296.03	1.61	-19.86
CC1=CC=CC([C@@H](C)C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931181	0	38	0.0	-13.15	301.76	5.18	-7.97
COC1=CC(C)=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004931182	0	35	0.0	-16.23	287.36	0.51	-15.72
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1CC=CCC1	REAL250004931183	0	36	0.0	-12.43	279.14	4.21	-8.22
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(C=CS2)N1C	REAL250004931184	0	33	0.0	-19.29	276.89	3.83	-15.46
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1C1CCC1	REAL250004931185	0	39	0.0	-19.39	303.55	3.60	-15.79
COCCOCC=CC(=O)N1C(C)CCS1(=O)=O	REAL250004931186	0	37	0.0	-17.16	309.72	0.87	-16.29
CC1=CCC(C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004931187	0	36	0.0	-23.48	273.62	3.41	-20.07
CC[C@H](CC(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004931188	0	40	0.0	-11.53	290.51	3.97	-7.56
CC1=C(CC(=O)N2C(C)CCS2(=O)=O)SC=C1	REAL250004931189	0	32	0.0	-14.36	276.79	3.71	-10.65
CCC(C(=O)N1C(C)CCS1(=O)=O)N1C=NC=N1	REAL250004931190	0	34	0.0	-18.19	278.74	3.60	-14.59
CC1=NN(CC(=O)N2C(C)CCS2(=O)=O)C(C)=C1C	REAL250004931191	0	38	0.0	-19.07	308.97	3.03	-16.04
CC(=O)C1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004931192	0	30	0.0	-24.69	270.57	1.87	-22.82
CC1CCS(=O)(=O)N1C(=O)C=CC1CCCO1	REAL250004931193	0	34	0.0	-15.78	277.40	1.85	-13.93
CC1CCS(=O)(=O)N1C(=O)C1=CN2N=CC=C2C=C1	REAL250004931194	0	32	0.0	-18.53	272.93	2.95	-15.58
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=NN=CN21	REAL250004931195	0	35	0.0	-19.84	280.65	3.94	-15.90
CC1CCS(=O)(=O)N1C(=O)CC1CCCC(C)(C)O1	REAL250004931196	0	42	0.0	-14.52	316.24	4.03	-10.49
CCN1C(=O)CCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004931197	0	36	0.0	-16.71	289.02	2.41	-14.30
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC2=C1CCC2	REAL250004931198	0	35	0.0	-16.73	281.76	3.33	-13.40
COC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CN=C1	REAL250004931199	0	35	0.0	-16.05	286.26	2.31	-13.74
CC1=CC(CCC(=O)N2C(C)CCS2(=O)=O)=CC(C)=N1	REAL250004931200	0	40	0.0	-15.50	326.90	4.28	-11.22
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC(=O)N1	REAL250004931201	0	35	0.0	-20.09	293.44	1.62	-18.47
CC1=NN(C2CCC2)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931202	0	39	0.0	-17.00	303.49	3.53	-13.47
CCC1=C(C)SC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931203	0	35	0.0	-14.95	291.93	4.39	-10.56
CC1CCS(=O)(=O)N1C(=O)C1CCOC(=O)CC1	REAL250004931204	0	35	0.0	-16.52	278.03	2.58	-13.94
CC1CCS(=O)(=O)N1C(=O)CCCCCF	REAL250004931205	0	34	0.0	-13.80	278.42	3.50	-10.30
CCN1N=NC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004931206	0	34	0.0	-22.02	277.19	1.55	-20.47
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CN(C)C1=O	REAL250004931207	0	35	0.0	-18.31	292.16	2.64	-15.67
CC1CCS(=O)(=O)N1C(=O)CC1CCCC(F)(F)C1	REAL250004931208	0	38	0.0	-14.76	298.36	4.43	-10.33
CC1=NN=NN1CC(=O)N1C(C)CCS1(=O)=O	REAL250004931209	0	30	0.0	-20.65	258.23	0.41	-20.24
CC1CCS(=O)(=O)N1C(=O)CC1CC(C(F)F)C1	REAL250004931210	0	35	0.0	-14.10	286.94	3.94	-10.16
CC1=CC(Cl)=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004931211	0	29	0.0	-14.80	262.11	3.90	-10.90
CC1CCS(=O)(=O)N1C(=O)CC1=CN=NN1C	REAL250004931212	0	31	0.0	-18.57	262.51	0.36	-18.21
CC1CCS(=O)(=O)N1C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004931213	0	29	0.0	-15.24	272.58	2.20	-13.04
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004931214	0	34	0.0	-27.06	281.50	1.17	-25.89
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004931215	0	39	0.0	-15.73	309.21	6.12	-9.61
CC1CCS(=O)(=O)N1C(=O)C1=NC=C(F)C=N1	REAL250004931216	0	27	0.0	-16.53	237.42	1.94	-14.59
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCCCC2=C1	REAL250004931217	0	38	0.0	-16.44	293.59	3.77	-12.67
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1CC1CC1	REAL250004931218	0	36	0.0	-16.00	288.28	3.39	-12.61
CC1CCS(=O)(=O)N1C(=O)C1CCOCC1(C)C	REAL250004931219	0	39	0.0	-24.51	278.77	1.47	-23.04
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=NN=CN21	REAL250004931220	0	31	0.0	-22.12	266.28	4.23	-17.89
CC1CCS(=O)(=O)N1C(=O)C1=C(C(F)F)C=NN1C	REAL250004931221	0	32	0.0	-18.61	278.13	1.96	-16.65
CC1=NN(C2CCC2)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931222	0	39	0.0	-17.15	302.77	3.84	-13.31
CC1CCS(=O)(=O)N1C(=O)C1CCC(F)(F)CO1	REAL250004931223	0	33	0.0	-15.66	267.72	2.53	-13.13
CC1CCS(=O)(=O)N1C(=O)CC1OCCCC1(C)C	REAL250004931224	0	42	0.0	-13.98	311.15	3.69	-10.29
CC1CCS(=O)(=O)N1C(=O)CCC1COC(C)(C)O1	REAL250004931225	0	40	0.0	-14.71	319.01	2.18	-12.53
CC1=NN(CC(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004931226	0	30	0.0	-18.67	259.63	0.03	-18.64
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C=COC2=C1	REAL250004931227	0	32	0.0	-20.21	263.05	3.40	-16.81
CC1=C(C)NC(=O)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931228	0	35	0.0	-27.25	289.21	1.28	-25.97
CCN1N=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004931229	0	35	0.0	-20.41	286.52	3.00	-17.41
CC1CCS(=O)(=O)N1C(=O)CC1CC2CC2C1	REAL250004931230	0	36	0.0	-12.38	281.15	4.43	-7.95
CCCN1C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931231	0	36	0.0	-17.61	282.27	4.30	-13.31
CC1CCS(=O)(=O)N1C(=O)CC1=CN(C(C)(C)C)N=C1	REAL250004931232	0	41	0.0	-16.95	330.09	3.82	-13.13
CC1CCS(=O)(=O)N1C(=O)C1=CN2N=NC=C2C=C1	REAL250004931233	0	31	0.0	-19.94	267.63	1.66	-18.28
CC1CCS(=O)(=O)N1C(=O)CCNC1=CN=CN=C1	REAL250004931234	0	35	0.0	-15.48	292.31	1.00	-14.48
CC1CCS(=O)(=O)N1C(=O)CC1CC2(CCC2)C1	REAL250004931235	0	39	0.0	-12.45	304.09	4.95	-7.50
CC1CCS(=O)(=O)N1C(=O)C1CCCC(F)(F)CC1	REAL250004931236	0	38	0.0	-12.75	292.77	4.06	-8.69
CC1CCS(=O)(=O)N1C(=O)C1CCC2=CC=NN2C1	REAL250004931237	0	36	0.0	-16.92	287.17	2.56	-14.36
CC1CCS(=O)(=O)N1C(=O)C1=C2C=NSC2=CC=C1	REAL250004931238	0	31	0.0	-16.08	272.26	3.29	-12.79
CC1CCS(=O)(=O)N1C(=O)COC1=CN(C)N=C1	REAL250004931239	0	33	0.0	-19.01	281.18	1.62	-17.39
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=NC=C1	REAL250004931240	0	32	0.0	-15.94	272.26	2.75	-13.19
CC1CCS(=O)(=O)N1C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004931241	0	34	0.0	-26.13	273.71	-0.22	-26.35
CC1CCS(=O)(=O)N1C(=O)C1CC(=O)CC12CCC2	REAL250004931242	0	38	0.0	-13.60	290.18	3.67	-9.93
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=CN=C2C1	REAL250004931243	0	35	0.0	-15.88	277.82	3.42	-12.46
CC1=CN2C(C(=O)N3C(C)CCS3(=O)=O)=CN=C2S1	REAL250004931244	0	32	0.0	-21.62	274.38	3.49	-18.13
CC1CCS(=O)(=O)N1C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004931245	0	40	0.0	-16.06	312.19	4.98	-11.08
CC(C(=O)N1C(C)CCS1(=O)=O)C1CCOC1	REAL250004931246	0	36	0.0	-13.59	279.01	1.50	-12.09
CC1CCS(=O)(=O)N1C(=O)C1COC2COCC21	REAL250004931247	0	35	0.0	-13.34	271.72	-0.27	-13.61
CC1CCS(=O)(=O)N1C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004931248	0	41	0.0	-15.98	315.29	4.32	-11.66
CC1=CC=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931249	0	31	0.0	-16.97	256.88	3.31	-13.66
CC1CCOC1CC(=O)N1C(C)CCS1(=O)=O	REAL250004931250	0	36	0.0	-15.08	277.84	2.39	-12.69
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004931251	0	40	0.0	-15.13	304.14	3.76	-11.37
COC1CC(CC(=O)N2C(C)CCS2(=O)=O)C1(C)C	REAL250004931252	0	42	0.0	-13.12	324.58	3.18	-9.94
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004931253	0	32	0.0	-20.57	263.88	2.11	-18.46
CC1CCS(=O)(=O)N1C(=O)C1CCC2(CC2(F)F)C1	REAL250004931254	0	36	0.0	-13.40	294.38	4.37	-9.03
CC1CCS(=O)(=O)N1C(=O)C1CCCC2C1C2(F)F	REAL250004931255	0	36	0.0	-23.26	277.50	3.50	-19.76
C=C1CC2(C1)CC(C(=O)N1C(C)CCS1(=O)=O)C2	REAL250004931256	0	37	0.0	-12.31	293.10	4.77	-7.54
CC1CCS(=O)(=O)N1C(=O)C1=NNC(C2CCCC2)=C1	REAL250004931257	0	39	0.0	-17.10	307.30	3.49	-13.61
CC1CCS(=O)(=O)N1C(=O)C1=CC(C2CCCC2)=NN1	REAL250004931257	1	39	0.0	-16.85	302.52	3.29	-13.56
CC1CCS(=O)(=O)N1C(=O)C1CCC2C1C2(F)F	REAL250004931258	0	33	0.0	-14.75	272.46	3.70	-11.05
CC1CCS(=O)(=O)N1C(=O)CN1N=NC2=CC=CC=C21	REAL250004931259	0	34	0.0	-21.26	290.73	2.07	-19.19
CC1=C(Cl)C=NN1CC(=O)N1C(C)CCS1(=O)=O	REAL250004931260	0	32	0.0	-16.63	285.65	2.38	-14.25
CC1CCS(=O)(=O)N1C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004931261	0	34	0.0	-25.85	284.85	1.82	-24.03
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2OCCCC2=C1	REAL250004931262	0	36	0.0	-21.43	283.64	0.59	-20.84
CC1CCS(=O)(=O)N1C(=O)CC12CCC(CC1)C2	REAL250004931263	0	39	0.0	-12.13	290.74	4.61	-7.52
CC1CCS(=O)(=O)N1C(=O)C1CC=CC2=CC=CC=C21	REAL250004931264	0	37	0.0	-14.63	294.71	5.49	-9.14
CCCOCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004931265	0	38	0.0	-13.82	305.86	2.64	-11.18
CC1CCS(=O)(=O)N1C(=O)C1=CN2C=NN=C2C=N1	REAL250004931266	0	30	0.0	-18.64	256.19	3.94	-14.70
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=NC=CC=C12	REAL250004931267	0	34	0.0	-17.97	279.68	3.55	-14.42
CC1=CC2=C(OCC2)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931268	0	37	0.0	-19.92	298.87	3.81	-16.11
CC1CCS(=O)(=O)N1C(=O)C1=C2SC=CC2=CN=C1	REAL250004931269	0	31	0.0	-19.05	273.38	2.84	-16.21
CC(C)C(C)C(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004931270	0	43	0.0	-11.83	312.97	4.56	-7.27
COC1CC2(C1)CC(C(=O)N1C(C)CCS1(=O)=O)C2	REAL250004931271	0	40	0.0	-13.05	313.09	3.19	-9.86
CO[C@@H]1C[C@@]2(C(=O)N3C(C)CCS3(=O)=O)C[C@@H]12	REAL250004931272	0	34	0.0	-14.89	274.77	2.09	-12.80
CC1CCS(=O)(=O)N1C(=O)C1CCC(C)(C)OC1	REAL250004931273	0	39	0.0	-22.68	286.60	1.67	-21.01
CC1CCS(=O)(=O)N1C(=O)CC1CCCNC(=O)C1	REAL250004931274	0	39	0.0	-21.02	299.70	0.86	-20.16
CC1CCS(=O)(=O)N1C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004931275	0	35	0.0	-25.49	290.22	4.63	-20.86
CC1CCS(=O)(=O)N1C(=O)CC1(C)CCCO1	REAL250004931276	0	36	0.0	-13.38	274.65	2.67	-10.71
COC1=CC=CC(CC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931277	0	35	0.0	-17.77	292.98	1.00	-16.77
CC1CCS(=O)(=O)N1C(=O)C1C2C3CC1C(=O)C32	REAL250004931278	0	33	0.0	-15.56	262.74	3.12	-12.44
CC1CCS(=O)(=O)N1C(=O)C1=CC=CN2N=NC=C12	REAL250004931279	0	31	0.0	-22.01	268.14	1.75	-20.26
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=C1N=CN2C	REAL250004931280	0	39	0.0	-22.90	307.66	4.74	-18.16
CC1CCS(=O)(=O)N1C(=O)CC1CC2(CC2)C1	REAL250004931281	0	36	0.0	-12.53	287.56	4.50	-8.03
CC1=NN(C)C(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931282	0	35	0.0	-17.42	289.60	2.12	-15.30
CCC(C)CC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931283	0	40	0.0	-12.26	301.07	4.22	-8.04
CC(C)N(C)C(=O)CCC(=O)N1C(C)CCS1(=O)=O	REAL250004931284	0	41	0.0	-18.67	322.72	2.82	-15.85
CC1CCS(=O)(=O)N1C(=O)CC1=CSC(Cl)=C1	REAL250004931285	0	29	0.0	-13.10	274.35	3.57	-9.53
CC(CC(=O)N1C(C)CCS1(=O)=O)CC(F)(F)F	REAL250004931286	0	34	0.0	-13.37	280.03	3.39	-9.98
CC1CCS(=O)(=O)N1C(=O)C1CC12CC(C)(C)C2	REAL250004931287	0	39	0.0	-13.10	303.72	4.81	-8.29
CC1CCS(=O)(=O)N1C(=O)C1CCCC12CCC2	REAL250004931288	0	39	0.0	-12.02	287.28	4.55	-7.47
CC1COC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CC=C21	REAL250004931289	0	37	0.0	-19.63	298.29	3.75	-15.88
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCOCC2=C1	REAL250004931290	0	36	0.0	-16.58	284.54	1.36	-15.22
CC1=NN=C2CC(C(=O)N3C(C)CCS3(=O)=O)CN12	REAL250004931291	0	35	0.0	-19.13	279.77	3.57	-15.56
CC1CCS(=O)(=O)N1C(=O)CC12CC(C)(C1)OC2	REAL250004931292	0	37	0.0	-14.56	290.07	2.23	-12.33
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C=CC=CN12	REAL250004931293	0	32	0.0	-23.56	260.28	3.43	-20.13
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004931294	0	42	0.0	-12.24	303.39	4.95	-7.29
CC1CCS(=O)(=O)N1C(=O)C1=NC=C2C=CSC2=C1	REAL250004931295	0	31	0.0	-16.89	272.31	4.05	-12.84
CC1CCS(=O)(=O)N1C(=O)CCC12CCC(CC1)C2	REAL250004931296	0	42	0.0	-12.18	315.83	5.35	-6.83
CC1CCS(=O)(=O)N1C(=O)CC12CC(C1)C(=O)NC2	REAL250004931297	0	37	0.0	-16.73	290.30	0.54	-16.19
CC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C#N	REAL250004931298	0	32	0.0	-15.22	270.78	2.16	-13.06
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=C(C#N)C=C1	REAL250004931299	0	36	0.0	-13.33	302.61	4.89	-8.44
CC1CCS(=O)(=O)N1C(=O)C(F)C1CCOC1	REAL250004931300	0	33	0.0	-15.25	264.71	1.15	-14.10
CCC1(C)CCC(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004931301	0	39	0.0	-15.36	295.61	3.61	-11.75
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2SN=CC2=C1	REAL250004931302	0	31	0.0	-15.70	267.67	3.23	-12.47
CC1CCS(=O)(=O)N1C(=O)C1CC2(CCC2)CO1	REAL250004931303	0	37	0.0	-14.86	283.64	3.41	-11.45
CC1CCS(=O)(=O)N1C(=O)CC1CCCCC1(F)F	REAL250004931304	0	38	0.0	-14.07	297.18	4.32	-9.75
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC(F)C2)C1	REAL250004931305	0	36	0.0	-14.15	286.25	4.32	-9.83
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CN=NN2C=C1	REAL250004931306	0	31	0.0	-18.40	268.50	1.77	-16.63
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=NC=CC=C21	REAL250004931307	0	38	0.0	-15.42	296.32	3.75	-11.67
CC1CCS(=O)(=O)N1C(=O)CSC1=CN(C)N=C1	REAL250004931308	0	33	0.0	-17.76	291.18	2.34	-15.42
CC1CCS(=O)(=O)N1C(=O)CC1CC2(CCC2)CO1	REAL250004931309	0	40	0.0	-14.95	310.87	3.76	-11.19
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(CCF)C=C1	REAL250004931310	0	35	0.0	-16.11	284.19	4.70	-11.41
CC1CCS(=O)(=O)N1C(=O)C1CC2=CSC=C2C1	REAL250004931311	0	33	0.0	-12.52	272.76	4.17	-8.35
CC1=CN2C=C(C(=O)N3C(C)CCS3(=O)=O)C=CC2=N1	REAL250004931312	0	35	0.0	-18.42	294.05	4.33	-14.09
CC1=NC(C(=O)N2C(C)CCS2(=O)=O)=C2C=CNC2=N1	REAL250004931313	0	34	0.0	-20.40	281.68	3.39	-17.01
CC1CCS(=O)(=O)N1C(=O)C1CCCC(C)(C)CC1	REAL250004931314	0	44	0.0	-11.66	307.30	4.59	-7.07
CC(C)[C@H]1CC[C@@H](C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004931315	0	44	0.0	-11.80	315.25	5.17	-6.63
COC1=CN=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931316	0	31	0.0	-19.30	260.28	0.37	-18.93
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004931317	0	32	0.0	-15.53	270.92	3.31	-12.22
CC1CCS(=O)(=O)N1C(=O)C1CNC(=O)CC1C	REAL250004931318	0	36	0.0	-15.53	282.98	0.00	-15.53
CC1CCS(=O)(=O)N1C(=O)C1(F)C(C)(C)C1(C)C	REAL250004931319	0	38	0.0	-14.71	286.56	4.05	-10.66
CC1CCS(=O)(=O)N1C(=O)CC1COC(C)(C)C1	REAL250004931320	0	39	0.0	-13.77	303.46	2.59	-11.18
CC1CCS(=O)(=O)N1C(=O)CC1CCC(=O)NC1=O	REAL250004931321	0	35	0.0	-20.88	284.14	0.87	-20.01
CC1CCS(=O)(=O)N1C(=O)C1CCCCC(=O)C1	REAL250004931322	0	37	0.0	-15.03	284.52	3.19	-11.84
COC1(C#N)CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931323	0	34	0.0	-13.64	282.51	1.43	-12.21
CC1CCS(=O)(=O)N1C(=O)C1CCC2(CCC2)O1	REAL250004931324	0	37	0.0	-15.37	284.30	3.69	-11.68
CC1CCS(=O)(=O)N1C(=O)C1CCCC(C)CC1	REAL250004931325	0	41	0.0	-12.19	301.38	4.48	-7.71
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCC2=C1	REAL250004931326	0	33	0.0	-17.90	262.35	4.50	-13.40
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004931327	0	29	0.0	-16.52	240.60	2.72	-13.80
CC(C(=O)N1C(C)CCS1(=O)=O)N1C=CC(C2CC2)=N1	REAL250004931328	0	39	0.0	-18.93	316.64	3.84	-15.09
CC1CCS(=O)(=O)N1C(=O)C1=NC2=NC=CN2C=C1	REAL250004931329	0	31	0.0	-26.84	262.04	5.56	-21.28
COC(=O)C1CCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931330	0	38	0.0	-15.89	298.67	3.67	-12.22
CC1=NNC(C(=O)N2C(C)CCS2(=O)=O)=C1Cl	REAL250004931331	0	29	0.0	-16.53	254.80	1.31	-15.22
CC1=C(Cl)C(C(=O)N2C(C)CCS2(=O)=O)=NN1	REAL250004931331	1	29	0.0	-18.40	258.33	1.36	-17.04
CC1CCS(=O)(=O)N1C(=O)CCC(C)(C)C#N	REAL250004931332	0	35	0.0	-15.38	283.35	3.13	-12.25
CC1CCS(=O)(=O)N1C(=O)C1=CN(CC(F)F)N=C1	REAL250004931333	0	32	0.0	-18.88	274.28	2.02	-16.86
CC1CCS(=O)(=O)N1C(=O)CC1CCC(=O)C1	REAL250004931334	0	34	0.0	-15.87	273.69	2.75	-13.12
CC1CCS(=O)(=O)N1C(=O)C1CC(C2CCC2)C1	REAL250004931335	0	39	0.0	-12.27	299.35	5.05	-7.22
C#CC1=CC=CC(OCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931336	0	35	0.0	-18.11	303.65	5.03	-13.08
CC1CCS(=O)(=O)N1C(=O)C1CCCC2(CCC2)C1	REAL250004931337	0	42	0.0	-12.37	310.25	5.25	-7.12
CC1CCS(=O)(=O)N1C(=O)C1CC2CCCCCCC21	REAL250004931338	0	45	0.0	-12.00	316.35	5.57	-6.43
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1COC2	REAL250004931339	0	34	0.0	-16.53	277.26	2.53	-14.00
CC1CCS(=O)(=O)N1C(=O)C1CCSC(C)C1	REAL250004931340	0	36	0.0	-12.31	278.72	3.84	-8.47
CC1CCS(=O)(=O)N1C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004931341	0	37	0.0	-20.88	300.28	3.78	-17.10
CC1CCS(=O)(=O)N1C(=O)CCC(C)(C)F	REAL250004931342	0	34	0.0	-13.82	272.84	3.13	-10.69
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C2OC=NC2=C1	REAL250004931343	0	34	0.0	-19.23	289.13	0.92	-18.31
COC1CC(CCC(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931344	0	39	0.0	-14.03	310.59	2.84	-11.19
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N2C=CC=CC2=N1	REAL250004931345	0	35	0.0	-21.71	295.51	4.06	-17.65
CC(C)CC1=NC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931346	0	39	0.0	-15.73	313.08	4.37	-11.36
CCC1=C(C)C(C(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004931347	0	34	0.0	-19.02	279.44	3.40	-15.62
CC1CCS(=O)(=O)N1C(=O)CC1=C2NC=CC=C2N=C1	REAL250004931348	0	35	0.0	-28.01	293.77	2.20	-25.81
COCC(C)(O)CC(=O)N1C(C)CCS1(=O)=O	REAL250004931349	0	36	0.0	-15.66	286.62	-0.59	-16.25
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CS1	REAL250004931350	0	32	0.0	-14.22	271.18	3.71	-10.51
CCCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004931352	0	37	0.0	-21.33	304.36	2.60	-18.73
COC(=O)[C@@H]1[C@H](C(=O)N2C(C)CCS2(=O)=O)C1(C)C	REAL250004931353	0	38	0.0	-17.07	304.00	3.52	-13.55
CCCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004931354	0	38	0.0	-19.60	307.40	3.63	-15.97
CCCC1=NN(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931355	0	38	0.0	-16.42	300.10	3.09	-13.33
CC(C)CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004931357	0	37	0.0	-18.30	301.08	4.04	-14.26
CC1=C(C2CC2)ON=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931358	0	35	0.0	-19.06	288.92	4.14	-14.92
CC1=NC=C2C=CC(C(=O)N3C(C)CCS3(=O)=O)=CN21	REAL250004931359	1	35	0.0	-18.01	294.07	4.43	-13.58
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2COCCC2=C1	REAL250004931360	0	36	0.0	-16.44	284.57	1.34	-15.10
CC1CCS(=O)(=O)N1C(=O)C(F)C1CCOCC1	REAL250004931361	0	36	0.0	-14.42	282.63	1.89	-12.53
CC1CCS(=O)(=O)N1C(=O)C1CC(=O)NC1(C)C	REAL250004931362	0	36	0.0	-14.90	279.16	0.01	-14.89
CC1CCS(=O)(=O)N1C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004931363	0	34	0.0	-16.65	270.35	0.16	-16.49
CC1=C(C(N)=O)C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931364	0	36	0.0	-20.77	288.00	0.64	-20.13
CC1CC(CC(=O)N2C(C)CCS2(=O)=O)C(C)O1	REAL250004931365	0	39	0.0	-13.14	304.32	2.63	-10.51
CC1CCS(=O)(=O)N1C(=O)C1=COC(Cl)=C1	REAL250004931366	0	26	0.0	-14.72	235.19	1.85	-12.87
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CC=CC2=NS1	REAL250004931367	0	31	0.0	-17.74	265.75	3.49	-14.25
CC1=C(C(=O)N2C(C)CCS2(=O)=O)SC(F)=C1	REAL250004931368	0	29	0.0	-13.38	249.91	3.41	-9.97
CC1CCS(=O)(=O)N1C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004931369	0	35	0.0	-12.95	279.79	3.70	-9.25
CC1CCS(=O)(=O)N1C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004931370	0	34	0.0	-25.85	284.85	1.82	-24.03
CC1CCS(=O)(=O)N1C(=O)C1=CC(C2CC2)=CC=N1	REAL250004931371	0	35	0.0	-16.35	284.87	4.75	-11.60
COC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004931372	0	34	0.0	-16.67	281.05	-1.53	-18.20
CC(CC1=CC=NC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931373	0	37	0.0	-14.53	299.36	3.48	-11.05
CC1CCS(=O)(=O)N1C(=O)C1C2C3CC1CC32	REAL250004931374	0	34	0.0	-12.72	260.43	4.08	-8.64
CC1CCS(=O)(=O)N1C(=O)C1CC(N2C=CN=C2)C1	REAL250004931375	0	36	0.0	-16.25	289.70	4.40	-11.85
CC1CCS(=O)(=O)N1C(=O)C1CCCN2C=NN=C12	REAL250004931376	0	35	0.0	-27.12	271.93	3.47	-23.65
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CN1C	REAL250004931377	0	33	0.0	-18.89	263.63	3.31	-15.58
CCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1	REAL250004931378	0	35	0.0	-16.70	290.32	4.73	-11.97
CCOC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CS1	REAL250004931379	0	33	0.0	-17.88	284.72	2.64	-15.24
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004931382	0	36	0.0	-14.53	295.30	5.32	-9.21
CCC(=CC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931383	0	39	0.0	-14.40	312.28	5.55	-8.85
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004931385	0	35	0.0	-19.21	281.15	4.97	-14.24
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CN=CN1C)[NH+](C)C	REAL250004931912	0	39	0.0	-42.29	309.74	2.39	-39.90
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932128	1	32	0.0	-45.95	287.99	3.12	-42.83
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004932356	0	37	0.0	-44.27	301.03	2.51	-41.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004932356	1	37	0.0	-54.09	304.82	2.41	-51.68
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004932473	0	37	0.0	-57.59	309.88	2.50	-55.09
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=N1)[NH+](C)C	REAL250004932831	0	35	0.0	-43.98	291.46	-0.00	-43.98
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933008	1	28	0.0	-48.06	275.50	0.77	-47.29
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933180	0	33	0.0	-56.64	292.33	0.06	-56.58
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933180	1	33	0.0	-45.38	286.11	0.28	-45.10
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933260	0	33	0.0	-58.91	296.35	0.19	-58.72
COC1CN(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)C1	REAL250004933624	1	42	0.0	-42.66	331.92	-0.10	-42.76
COC1CN(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)C1	REAL250004933774	1	35	0.0	-45.75	310.00	0.27	-45.48
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)C1	REAL250004933930	0	40	0.0	-43.44	320.60	-0.24	-43.68
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)C1	REAL250004933930	1	40	0.0	-54.83	326.83	-0.45	-55.28
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)C1	REAL250004934004	0	40	0.0	-57.55	331.08	-0.22	-57.77
O=C(C1CC1)N1CCCN(CC2=CC=CC=C2)S1(=O)=O	REAL250004934043	0	38	0.0	-10.98	309.23	5.53	-5.45
CC(=O)N1CCCN(CC2=CC=CC=C2)S1(=O)=O	REAL250004934044	0	34	0.0	-20.65	278.47	4.77	-15.88
CC(C)C(=O)N1CCCN(CC2=CC=CC=C2)S1(=O)=O	REAL250004934045	0	40	0.0	-20.35	317.37	6.00	-14.35
CCCC(=O)N1CCCN(CC2=CC=CC=C2)S1(=O)=O	REAL250004934046	0	40	0.0	-10.45	319.76	5.62	-4.83
CCC(=O)N1CCCN(CC2=CC=CC=C2)S1(=O)=O	REAL250004934047	0	37	0.0	-10.61	298.26	4.85	-5.76
CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)C1CC1)[C@H]3C2	REAL250004935544	0	40	0.0	-12.02	292.84	4.76	-7.26
CC(C)CC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935545	0	45	0.0	-10.43	321.64	5.31	-5.12
CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)C1CCC1)[C@H]3C2	REAL250004935546	0	43	0.0	-10.82	306.62	5.30	-5.52
CC(C)=CC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935547	0	43	0.0	-12.33	311.89	5.21	-7.12
CC1CC1C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935548	0	43	0.0	-11.67	315.55	5.43	-6.24
CCC(C)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935549	0	45	0.0	-11.10	322.11	5.20	-5.90
CC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935550	0	36	0.0	-11.62	261.25	3.12	-8.50
CC(C)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935551	0	42	0.0	-11.02	302.35	4.57	-6.45
CCCCC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935552	0	45	0.0	-10.75	326.34	5.53	-5.22
CCCC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935553	0	42	0.0	-10.92	304.95	4.73	-6.19
CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)CC1CC1)[C@H]3C2	REAL250004935554	0	43	0.0	-11.12	313.84	5.51	-5.61
C=CCCC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935555	0	43	0.0	-10.82	317.57	5.29	-5.53
CCC=CC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935556	0	43	0.0	-12.34	317.10	5.29	-7.05
CC=C(C)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935557	0	43	0.0	-12.03	317.68	5.07	-6.96
C[C@@H]1C[C@H]1C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935558	0	43	0.0	-11.82	313.80	5.42	-6.40
C[C@H]1C[C@@H]1C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935559	0	43	0.0	-11.66	315.37	5.35	-6.31
CCC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935560	0	39	0.0	-10.98	282.72	3.97	-7.01
C[C@@H]1C[C@H]1C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935561	0	43	0.0	-11.82	313.80	5.42	-6.40
O=C(C1CC1)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935562	0	36	0.0	-12.78	296.82	5.34	-7.44
CC(C)CC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935563	0	41	0.0	-13.20	316.50	5.95	-7.25
O=C(C1CCC1)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935564	0	39	0.0	-11.60	309.92	5.95	-5.65
CCOCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935565	0	39	0.0	-15.37	318.93	4.99	-10.38
CC(C)=CC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935566	0	39	0.0	-13.45	312.65	5.98	-7.47
CC1CC1C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935567	0	39	0.0	-13.17	315.21	6.16	-7.01
CSCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935568	0	36	0.0	-14.46	307.41	5.16	-9.30
CCC(C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935569	0	41	0.0	-13.14	312.95	5.93	-7.21
CC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935570	0	32	0.0	-13.08	264.04	3.90	-9.18
CC(C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935571	0	38	0.0	-13.36	294.48	5.38	-7.98
CCCCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935572	0	41	0.0	-12.42	327.35	6.25	-6.17
CCCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935573	0	38	0.0	-12.49	305.85	5.47	-7.02
O=C(CC1CC1)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935574	0	39	0.0	-12.32	317.64	6.28	-6.04
COC(C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935575	0	39	0.0	-14.59	309.37	4.70	-9.89
COC(C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935576	0	39	0.0	-14.59	309.37	4.70	-9.89
C=CCCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935577	0	39	0.0	-12.46	318.66	6.03	-6.43
CCC=CC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935578	0	39	0.0	-13.77	318.07	6.05	-7.72
CC=C(C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935579	0	39	0.0	-13.37	293.42	6.37	-7.00
C[C@@H]1C[C@H]1C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935580	0	39	0.0	-12.69	318.23	6.01	-6.68
C[C@H]1C[C@@H]1C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935581	0	39	0.0	-12.58	319.19	6.05	-6.53
CCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935582	0	35	0.0	-12.73	284.35	4.70	-8.03
O=C(N1C(CC2=CC=CC=C2)CCS1(=O)=O)C1(F)CC1	REAL250004935583	0	36	0.0	-14.41	297.86	5.46	-8.95
CC(CF)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935584	0	38	0.0	-13.55	300.46	5.41	-8.14
CCC(F)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935585	0	38	0.0	-13.19	313.65	5.44	-7.75
O=C(C1CC1F)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935586	0	36	0.0	-13.44	301.82	5.48	-7.96
C[C@@H]1C[C@H]1C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935587	0	39	0.0	-12.69	318.23	6.01	-6.68
CO[C@H](C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935588	0	39	0.0	-14.37	309.12	4.70	-9.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004936993	1	44	0.0	-42.38	335.61	3.10	-39.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004937170	1	37	0.0	-44.47	313.64	3.33	-41.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004937342	0	42	0.0	-42.50	324.30	2.82	-39.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004937342	1	42	0.0	-53.67	330.45	2.61	-51.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004937422	0	42	0.0	-56.75	334.52	2.75	-54.00
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937742	1	34	0.0	-46.06	309.89	1.91	-44.15
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CN=CS1)[NH+](C)C	REAL250004938657	0	35	0.0	-40.83	291.46	0.22	-40.61
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938834	1	28	0.0	-44.11	275.78	1.02	-43.09
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250004939006	0	33	0.0	-52.72	292.62	0.30	-52.42
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250004939006	1	33	0.0	-41.90	286.38	0.51	-41.39
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250004939086	0	33	0.0	-55.09	296.63	0.44	-54.65
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004939543	0	41	0.0	-46.54	314.57	1.91	-44.63
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939664	1	34	0.0	-49.70	300.73	2.83	-46.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004939796	0	39	0.0	-47.93	312.11	2.22	-45.71
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004939796	1	39	0.0	-47.34	310.63	2.27	-45.07
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004939861	0	39	0.0	-60.66	320.86	2.21	-58.45
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004940327	1	34	0.0	-65.41	298.52	3.80	-61.61
CCC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)[NH+](CC)CC	REAL250004940357	0	44	0.0	-37.48	328.37	2.25	-35.23
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N(C)C1CC1)[NH+](C)C	REAL250004940450	0	41	0.0	-39.93	313.80	1.91	-38.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004940502	0	34	0.0	-57.98	298.26	3.81	-54.17
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940745	1	34	0.0	-44.39	294.49	2.54	-41.85
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940892	0	42	0.0	-40.32	324.70	2.34	-37.98
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940892	1	42	0.0	-40.28	324.78	2.32	-37.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004941096	0	39	0.0	-53.51	311.16	1.82	-51.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004941096	1	39	0.0	-53.61	311.32	1.82	-51.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004941277	0	39	0.0	-56.06	315.17	1.96	-54.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004941295	0	39	0.0	-64.51	332.67	2.17	-62.34
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004941296	0	42	0.0	-50.78	328.81	2.48	-48.30
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004941296	1	42	0.0	-50.78	328.81	2.48	-48.30
O=C(C1CC1)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941300	0	35	0.0	-10.75	289.97	4.97	-5.78
CC(C)CC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941301	0	40	0.0	-9.92	317.19	5.65	-4.27
O=C(C1CCC1)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941302	0	38	0.0	-10.35	302.96	5.55	-4.80
CCOCC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941303	0	38	0.0	-12.78	306.09	4.61	-8.17
CC(C)=CC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941304	0	38	0.0	-11.78	300.27	5.45	-6.33
CC1CC1C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941305	0	38	0.0	-10.68	312.09	5.65	-5.03
CCC(C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941306	0	40	0.0	-10.22	310.67	5.43	-4.79
CC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941307	0	31	0.0	-22.73	252.13	4.25	-18.48
CC(C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941308	0	37	0.0	-10.42	292.54	4.79	-5.63
CCCCC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941309	0	40	0.0	-10.08	321.96	5.84	-4.24
CCCC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941310	0	37	0.0	-10.13	300.47	5.06	-5.07
O=C(CC1CC1)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941311	0	38	0.0	-10.31	309.92	5.82	-4.49
COC(C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941312	0	38	0.0	-12.07	306.06	4.33	-7.74
COC(C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941313	0	38	0.0	-12.07	306.06	4.33	-7.74
C=CCCC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941314	0	38	0.0	-10.15	313.28	5.62	-4.53
CCC=CC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941315	0	38	0.0	-11.73	305.71	5.51	-6.22
CC=C(C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941316	0	38	0.0	-11.63	303.14	5.37	-6.26
C[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941317	0	38	0.0	-11.15	303.70	5.63	-5.52
C[C@H]1C[C@@H]1C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941318	0	38	0.0	-10.63	312.18	5.64	-4.99
CCC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941319	0	34	0.0	-10.70	271.52	4.26	-6.44
O=C(N1CCCN(C2=CC=CC=C2)S1(=O)=O)C1(F)CC1	REAL250004941320	0	35	0.0	-18.79	297.22	5.80	-12.99
O=C(C1CC1F)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941321	0	35	0.0	-12.27	295.92	5.03	-7.24
C[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941322	0	38	0.0	-11.15	303.70	5.63	-5.52
CO[C@H](C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941323	0	38	0.0	-24.68	309.46	4.56	-20.12
CCCCCCOCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941324	0	42	0.0	-13.68	344.14	5.26	-8.42
O=C(C1=CC=C(Cl)O1)N1CC2(CC2)CS1(=O)=O	REAL250004941325	0	27	0.0	-14.39	256.39	3.81	-10.58
CN1C=C(C=CC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941326	0	34	0.0	-18.66	296.89	3.05	-15.61
O=C(CCC1=CSC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941327	0	33	0.0	-11.90	294.95	4.46	-7.44
O=C(C1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941328	0	34	0.0	-24.05	276.71	1.66	-22.39
O=C(C1=CC=C(F)C(F)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941329	0	30	0.0	-14.52	264.49	3.90	-10.62
COC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1F	REAL250004941330	0	34	0.0	-14.41	287.44	3.17	-11.24
CC1=C(C)SC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941331	0	33	0.0	-13.91	283.59	4.68	-9.23
CC1=CC=C(C=CC(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941332	0	34	0.0	-17.06	297.73	4.23	-12.83
N#CC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941333	0	31	0.0	-14.52	272.66	4.18	-10.34
O=C(CC1=CC=CC(F)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941334	0	33	0.0	-13.37	289.97	4.80	-8.57
O=C(CC1CCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941335	0	39	0.0	-11.05	303.42	4.99	-6.06
O=C(CC1=CC=CC=C1Cl)N1CC2(CC2)CS1(=O)=O	REAL250004941336	0	33	0.0	-13.88	297.47	5.16	-8.72
CC1=CC=C(OCC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941337	0	37	0.0	-14.93	313.89	5.33	-9.60
O=C(C1=CC(F)=CC(F)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941338	0	30	0.0	-12.55	263.85	3.96	-8.59
COC1=CC=CC=C1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941339	0	37	0.0	-15.52	311.90	4.10	-11.42
O=C(CN1CCSC1=O)N1CC2(CC2)CS1(=O)=O	REAL250004941340	0	32	0.0	-20.49	287.45	2.04	-18.45
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C(C)S1	REAL250004941341	0	33	0.0	-13.79	289.79	4.48	-9.31
CC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941342	0	36	0.0	-13.18	304.98	5.40	-7.78
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1F	REAL250004941343	0	33	0.0	-13.47	278.49	4.48	-8.99
COC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=C1C	REAL250004941344	0	37	0.0	-14.88	301.33	3.81	-11.07
COC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941345	0	33	0.0	-15.81	278.17	0.46	-15.35
CC(=O)C1=CN(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941346	0	36	0.0	-25.98	299.31	3.78	-22.20
O=C(C1CC2CCC1C2)N1CC2(CC2)CS1(=O)=O	REAL250004941347	0	37	0.0	-11.15	281.26	4.57	-6.58
O=C(C1=CC=CC=C1Cl)N1CC2(CC2)CS1(=O)=O	REAL250004941348	0	30	0.0	-15.00	272.25	4.47	-10.53
O=C(C1=CC=C(F)C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941349	0	30	0.0	-12.92	257.40	3.89	-9.03
O=C(C1=CC=C(Cl)C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941350	0	30	0.0	-12.80	267.73	4.34	-8.46
O=C(C1=CC=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941351	0	29	0.0	-17.37	246.05	1.97	-15.40
O=C(CC1=CC=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941352	0	30	0.0	-12.87	273.79	3.83	-9.04
O=C(C1=CC=C([N+](=O)[O-])C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941353	0	32	0.0	-13.62	279.20	4.49	-9.13
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)SC=C1	REAL250004941354	0	30	0.0	-13.19	259.65	3.99	-9.20
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941355	0	30	0.0	-13.74	264.62	4.09	-9.65
O=C(C1=CC=CC(Cl)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941356	0	30	0.0	-13.16	268.53	4.28	-8.88
O=C(C=CC1=CC=CO1)N1CC2(CC2)CS1(=O)=O	REAL250004941357	0	31	0.0	-16.69	275.84	3.41	-13.28
COC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941358	0	34	0.0	-15.39	280.41	3.13	-12.26
O=C(C1=CC=CC=C1F)N1CC2(CC2)CS1(=O)=O	REAL250004941359	0	30	0.0	-16.62	263.60	4.04	-12.58
O=C(C1=CC=CC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941360	0	30	0.0	-14.92	251.79	3.78	-11.14
O=C(CCC1=CC=CC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941361	0	36	0.0	-12.42	304.97	5.53	-6.89
O=C(C1CCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941362	0	36	0.0	-22.04	286.47	4.07	-17.97
CC(C)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941363	0	39	0.0	-14.35	311.18	5.74	-8.61
O=C(C1=CSC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941364	0	27	0.0	-14.03	242.48	2.88	-11.15
O=C(CCC1=CC=C(F)C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941365	0	36	0.0	-12.49	311.38	5.60	-6.89
COC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(F)=C1	REAL250004941366	0	34	0.0	-15.39	293.00	3.35	-12.04
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CO1	REAL250004941367	0	30	0.0	-14.79	252.14	2.77	-12.02
O=C(CC1C=CCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941368	0	34	0.0	-11.79	278.97	4.26	-7.53
COCC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941369	0	37	0.0	-15.84	306.86	3.49	-12.35
O=C(C1=CC2=C(N1)SC=C2)N1CC2(CC2)CS1(=O)=O	REAL250004941370	0	31	0.0	-15.91	276.21	3.66	-12.25
CN1C=C(Cl)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941371	0	31	0.0	-16.07	273.36	3.90	-12.17
CC(C)=CC1C(C(=O)N2CC3(CC3)CS2(=O)=O)C1(C)C	REAL250004941372	0	43	0.0	-11.91	341.60	6.22	-5.69
CC1=CC=CC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941373	0	39	0.0	-12.50	326.39	6.21	-6.29
COC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941374	0	34	0.0	-15.77	281.28	3.07	-12.70
COC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941375	0	37	0.0	-14.07	313.08	4.02	-10.05
O=C(C1=CC=C2OCOC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941376	0	33	0.0	-16.84	277.84	2.47	-14.37
N#CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941377	0	31	0.0	-13.89	271.83	4.22	-9.67
CC1=CC=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941378	0	33	0.0	-14.31	276.03	4.56	-9.75
CC1=CC(C)=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941379	0	36	0.0	-15.31	293.83	5.16	-10.15
O=C(CC1=CC=C(Cl)C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941380	0	33	0.0	-12.26	300.31	5.24	-7.02
O=C(CCC1CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941381	0	39	0.0	-11.16	309.26	5.12	-6.04
CCOC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941382	0	37	0.0	-14.47	302.28	4.05	-10.42
O=C(C1=CC=CC(F)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941383	0	30	0.0	-13.39	258.22	3.84	-9.55
O=C(CC1=CC=C(F)C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941384	0	33	0.0	-12.69	289.98	4.79	-7.90
O=C(C1=CC=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941385	0	27	0.0	-13.34	242.79	3.30	-10.04
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CC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1C	REAL250004941387	0	39	0.0	-13.60	321.98	5.93	-7.67
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CC(C)C1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1	REAL250004941503	0	36	0.0	-16.36	300.34	2.96	-13.40
CC(C)C1=NNC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941503	1	36	0.0	-15.28	296.28	2.77	-12.51
O=C(C1=CN2C=CC=CC2=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941504	0	33	0.0	-22.20	285.32	5.45	-16.75
CCCSCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941505	0	33	0.0	-12.98	289.59	3.88	-9.10
CC(=CC(=O)N1CC2(CC2)CS1(=O)=O)C1CC1	REAL250004941506	0	34	0.0	-12.96	281.02	4.43	-8.53
COC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=N1	REAL250004941507	0	33	0.0	-13.91	278.69	0.57	-13.34
O=C(C1=CC=NC(Cl)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941508	0	29	0.0	-12.48	263.37	2.51	-9.97
NC(=O)C1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CN1	REAL250004941509	0	32	0.0	-24.64	275.05	-1.50	-26.14
O=C(C1=CC=CC2=C1OCO2)N1CC2(CC2)CS1(=O)=O	REAL250004941510	0	33	0.0	-18.23	284.06	2.69	-15.54
O=C(C=C(C1CC1)C1CC1)N1CC2(CC2)CS1(=O)=O	REAL250004941511	0	38	0.0	-12.72	309.01	5.75	-6.97
CC(=CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC=C1	REAL250004941512	0	37	0.0	-13.65	313.25	5.99	-7.66
O=C(C=C1CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941513	0	34	0.0	-13.08	278.93	4.31	-8.77
CC1=NN(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941514	0	33	0.0	-15.20	272.84	2.27	-12.93
CCOC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941515	0	37	0.0	-15.55	303.14	4.00	-11.55
CN1C=C(CCC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941516	0	36	0.0	-15.73	307.79	3.31	-12.42
O=C(C1=C(Cl)N=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941517	0	26	0.0	-13.90	251.85	1.89	-12.01
O=C(CCC1=NC=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941518	0	32	0.0	-13.72	289.78	2.66	-11.06
CC(C)CCSCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941519	0	39	0.0	-12.69	328.66	5.18	-7.51
CCOC(CC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941520	0	36	0.0	-13.07	288.65	3.50	-9.57
CC(C)COC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941521	0	39	0.0	-13.09	313.59	4.33	-8.76
CCCC(C)=CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941522	0	36	0.0	-12.56	296.10	4.55	-8.01
CC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941523	0	33	0.0	-13.17	295.68	4.63	-8.54
CCC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)SC=C1	REAL250004941524	0	33	0.0	-13.08	280.18	4.71	-8.37
CS(=O)(=O)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941525	0	29	0.0	-23.14	265.09	-1.24	-24.38
CC(OCC1CC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941526	0	37	0.0	-26.27	307.21	4.07	-22.20
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1CC1	REAL250004941527	0	36	0.0	-10.97	291.44	4.55	-6.42
CC1CCCCC1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941528	0	42	0.0	-10.81	320.40	5.49	-5.32
O=C(CC(C1CC1)C1CC1)N1CC2(CC2)CS1(=O)=O	REAL250004941529	0	40	0.0	-10.53	323.00	6.04	-4.49
CCC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941530	0	32	0.0	-13.47	281.33	2.92	-10.55
C=CCCOCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941531	0	34	0.0	-13.71	292.45	3.48	-10.23
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(=O)N1	REAL250004941532	0	33	0.0	-26.34	288.36	1.40	-24.94
COCCOCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941533	0	37	0.0	-14.30	312.72	1.04	-13.26
O=C(C1CNC(=O)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941534	0	31	0.0	-14.72	257.69	-0.56	-15.28
CC(C)CCOCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941535	0	39	0.0	-13.63	318.71	4.21	-9.42
COCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941536	0	36	0.0	-12.38	300.23	2.36	-10.02
O=C(C1=CSC(C2CC2)=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941537	0	33	0.0	-16.76	293.64	4.24	-12.52
C=CCCOC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941538	0	37	0.0	-13.04	306.29	4.20	-8.84
O=C(C1=CC=C2COCC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941539	0	35	0.0	-14.83	287.02	3.12	-11.71
CC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941540	0	29	0.0	-13.73	259.81	2.17	-11.56
O=C(C=CC1=CSC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941541	0	30	0.0	-18.34	279.61	2.40	-15.94
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1CCCCC1	REAL250004941542	0	45	0.0	-10.69	338.27	6.12	-4.57
CN1N=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941543	0	30	0.0	-14.56	250.90	1.68	-12.88
NC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941544	0	33	0.0	-16.05	282.96	-1.20	-17.25
CN1C=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941545	0	33	0.0	-16.27	286.40	2.53	-13.74
CCN1N=C(C)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941546	0	36	0.0	-15.05	295.10	3.11	-11.94
CC1=CC=CC(CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941547	0	36	0.0	-13.34	305.00	5.41	-7.93
O=C(C1CCCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941548	0	39	0.0	-21.98	298.37	4.47	-17.51
N#CC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941549	0	34	0.0	-14.17	304.42	5.12	-9.05
O=C(C1=CC=CC(F)=C1F)N1CC2(CC2)CS1(=O)=O	REAL250004941550	0	30	0.0	-16.88	269.89	4.11	-12.77
CC1CCCC(CC(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941551	0	42	0.0	-10.92	324.30	5.61	-5.31
O=C(CC1=CC=CC(Cl)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941552	0	33	0.0	-12.79	300.29	5.24	-7.55
CCCC(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941553	0	38	0.0	-10.93	301.52	4.51	-6.42
CC1=NOC(C)=C1C(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941554	0	38	0.0	-27.60	309.08	3.66	-23.94
CCSC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004941555	0	39	0.0	-12.23	314.33	4.88	-7.35
CC(C)CC(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941556	0	41	0.0	-10.85	318.67	5.02	-5.83
CC1=CC=C(F)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941557	0	33	0.0	-16.50	285.00	4.71	-11.79
O=C(CCN1CCCC1=O)N1CC2(CC2)CS1(=O)=O	REAL250004941558	0	37	0.0	-18.89	309.62	2.80	-16.09
CC1=CC=C(C)C(CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941559	0	39	0.0	-13.33	321.78	5.89	-7.44
O=C(C1CCCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941560	0	34	0.0	-12.41	274.84	1.84	-10.57
O=C(C1=CSC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941561	0	26	0.0	-16.41	241.85	2.05	-14.36
O=C(CC1CC2CCC1C2)N1CC2(CC2)CS1(=O)=O	REAL250004941562	0	40	0.0	-11.16	308.25	5.29	-5.87
O=C(CCCN1C=CC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941563	0	36	0.0	-17.02	307.46	3.50	-13.52
CCOCCOC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941564	0	40	0.0	-16.03	327.47	3.07	-12.96
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=CO1	REAL250004941565	0	29	0.0	-16.76	253.43	0.84	-15.92
CC1=CC=C(C(C)C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941566	0	39	0.0	-23.61	320.48	5.70	-17.91
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1Cl	REAL250004941567	0	33	0.0	-13.34	287.22	4.87	-8.47
CN1C=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C1=O	REAL250004941568	0	33	0.0	-28.51	287.56	2.68	-25.83
O=C(C1CCC2=CC=CC=C21)N1CC2(CC2)CS1(=O)=O	REAL250004941569	0	37	0.0	-13.87	305.97	5.71	-8.16
COC(=O)NCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941570	0	34	0.0	-16.16	295.20	-0.55	-16.71
CC1=CC=CC=C1CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941571	0	39	0.0	-12.41	320.34	6.00	-6.41
COC(=O)NCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941572	0	37	0.0	-15.73	316.69	0.26	-15.47
O=C(CC1=CCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941573	0	37	0.0	-11.92	299.46	4.95	-6.97
CC(C)(C)CCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941574	0	41	0.0	-11.11	321.79	4.98	-6.13
CCC(CC(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004941575	0	41	0.0	-10.85	310.96	4.69	-6.16
O=C(C1=CN=C(C2CC2)S1)N1CC2(CC2)CS1(=O)=O	REAL250004941576	0	33	0.0	-13.74	291.11	3.83	-9.91
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=C1F	REAL250004941577	0	33	0.0	-12.86	278.49	4.48	-8.38
O=C(COCC1CCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941578	0	38	0.0	-17.29	315.22	2.57	-14.72
O=C(C1=COC2=CC=CC=C12)N1CC2(CC2)CS1(=O)=O	REAL250004941579	0	33	0.0	-16.85	279.92	4.31	-12.54
O=C(C1COC2=CC=CC=C21)N1CC2(CC2)CS1(=O)=O	REAL250004941580	0	35	0.0	-15.30	297.00	3.67	-11.63
O=C(C=CC1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941581	0	38	0.0	-13.45	311.50	3.20	-10.25
CS(=O)(=O)CCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941582	0	35	0.0	-23.21	308.70	0.05	-23.16
CC1=NN(C)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941583	0	33	0.0	-15.51	274.18	2.20	-13.31
CSC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941584	0	31	0.0	-14.11	282.50	4.38	-9.73
CC(CC1=CC=CC=C1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941585	0	39	0.0	-20.95	319.10	5.70	-15.25
CCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941586	0	33	0.0	-15.07	277.45	2.45	-12.62
COC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941587	0	32	0.0	-15.11	273.30	-1.56	-16.67
CCCCOCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941588	0	36	0.0	-13.76	301.14	3.69	-10.07
O=C(C1=CN2C=NN=C2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941589	0	32	0.0	-18.10	283.36	5.17	-12.93
O=C(CC1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941590	0	37	0.0	-11.83	294.48	2.61	-9.22
O=C(CCC1=CSC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941591	0	32	0.0	-14.35	289.30	2.57	-11.78
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC=C1F	REAL250004941592	0	36	0.0	-20.73	304.68	5.08	-15.65
CCNC(=O)CCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941593	0	39	0.0	-19.10	326.16	1.68	-17.42
COC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)=C1	REAL250004941594	0	37	0.0	-14.22	304.68	3.91	-10.31
O=C(C1CC2=CC=CC=C21)N1CC2(CC2)CS1(=O)=O	REAL250004941595	0	34	0.0	-14.33	289.24	5.21	-9.12
CC1CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941596	0	39	0.0	-22.82	296.13	4.35	-18.47
CC1=NN(C)C=C1CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941597	0	39	0.0	-16.13	327.93	3.84	-12.29
O=C(COC1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941598	0	38	0.0	-15.06	311.23	2.37	-12.69
CCCCC(CC)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941599	0	44	0.0	-10.76	337.11	5.82	-4.94
O=C(C1CCSCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941600	0	34	0.0	-23.04	286.35	3.76	-19.28
CC(C)N1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941601	0	36	0.0	-18.81	300.68	3.70	-15.11
CC(CC1CCCCC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941602	0	45	0.0	-10.88	339.91	6.19	-4.69
CC1CCC(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941603	0	42	0.0	-10.88	324.25	5.60	-5.28
CC(CC1CCCC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941604	0	42	0.0	-10.83	324.02	5.61	-5.22
CCC(CC1CCCC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941605	0	45	0.0	-10.78	336.06	6.17	-4.61
O=C(CCC1CCCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941606	0	40	0.0	-12.69	319.59	3.67	-9.02
CC(OC1CCCC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941607	0	40	0.0	-13.37	317.29	4.93	-8.44
O=C(C1CC2CCC1O2)N1CC2(CC2)CS1(=O)=O	REAL250004941608	0	35	0.0	-11.75	272.93	2.13	-9.62
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC(F)=C1	REAL250004941609	0	36	0.0	-12.22	304.48	5.30	-6.92
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=NN1C	REAL250004941610	0	32	0.0	-21.10	272.49	1.45	-19.65
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CS1	REAL250004941611	0	33	0.0	-23.83	290.91	4.18	-19.65
CC(C)(C)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941612	0	38	0.0	-11.09	300.29	4.21	-6.88
O=C(C1=CC2=C(C=CO2)S1)N1CC2(CC2)CS1(=O)=O	REAL250004941613	0	30	0.0	-16.18	270.14	3.63	-12.55
CC1=CC=CC(C(C)C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941614	0	39	0.0	-12.12	319.49	5.90	-6.22
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CSC=C1	REAL250004941615	0	33	0.0	-23.15	289.93	4.02	-19.13
CCOC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=N1	REAL250004941616	0	36	0.0	-13.77	300.55	1.50	-12.27
CCCCSCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941617	0	39	0.0	-11.72	332.76	5.44	-6.28
O=C(C=CC1CCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941618	0	40	0.0	-12.47	320.55	5.60	-6.87
CSCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941619	0	36	0.0	-12.22	311.30	4.53	-7.69
O=C(CC1CCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941620	0	34	0.0	-12.60	277.74	1.79	-10.81
CC(=O)C1=CSC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941621	0	32	0.0	-18.01	285.27	3.77	-14.24
CC1CCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941622	0	39	0.0	-10.82	296.32	4.76	-6.06
O=C(C1=C2C=CC=CN2N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941623	0	33	0.0	-22.00	278.44	3.59	-18.41
O=C(C1CCCCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941624	0	42	0.0	-21.14	307.63	4.88	-16.26
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CO1	REAL250004941625	0	33	0.0	-13.89	283.41	3.44	-10.45
CC1=CC(F)=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941626	0	33	0.0	-15.49	278.84	4.56	-10.93
CC1CCC(CCC(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941627	0	40	0.0	-13.22	322.71	3.61	-9.61
CCC(C)(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941628	0	38	0.0	-10.48	290.98	4.10	-6.38
CCCCCCC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941629	0	44	0.0	-21.84	348.93	5.92	-15.92
O=C(CCC1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941630	0	40	0.0	-12.38	316.89	3.32	-9.06
CC1=CC=C(C(C)C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941631	0	36	0.0	-27.37	304.96	4.73	-22.64
O=C(CCCC1CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941632	0	42	0.0	-11.15	330.76	5.89	-5.26
CN1N=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1C1CC1	REAL250004941633	0	37	0.0	-18.74	310.94	4.32	-14.42
CCCCCC(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941634	0	44	0.0	-10.80	344.51	6.07	-4.73
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCCC1	REAL250004941635	0	39	0.0	-11.22	304.89	4.83	-6.39
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(F)=C1	REAL250004941636	0	33	0.0	-16.26	285.00	4.72	-11.54
CC1=CSC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941637	0	30	0.0	-13.44	266.58	3.59	-9.85
N#CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941638	0	28	0.0	-13.49	264.35	3.89	-9.60
CC1=CC(C)=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941639	0	33	0.0	-16.42	279.15	4.70	-11.72
O=C(CCC1CCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941640	0	36	0.0	-11.21	293.30	4.59	-6.62
NC(=O)CN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004941641	0	33	0.0	-31.83	292.99	-2.05	-33.88
C=CCOCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941642	0	37	0.0	-12.91	313.49	3.12	-9.79
O=C(C1CC1C1CCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941643	0	43	0.0	-10.85	325.16	6.09	-4.76
O=C(CCC(F)(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941644	0	29	0.0	-11.48	263.19	2.89	-8.59
O=C(CC1CCCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941645	0	42	0.0	-10.79	315.12	5.39	-5.40
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CN(C)N=C1	REAL250004941646	0	36	0.0	-14.03	303.47	3.02	-11.01
O=C(CCC1=COC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941647	0	33	0.0	-13.55	285.70	3.48	-10.07
O=C(CCC1CCCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941648	0	40	0.0	-12.23	316.81	3.32	-8.91
CC1=CC=CN=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941649	0	32	0.0	-16.19	267.57	4.04	-12.15
CC1(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)C1(C)C	REAL250004941650	0	39	0.0	-11.81	303.32	4.67	-7.14
O=C(CCC1CCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941651	0	37	0.0	-12.85	298.98	2.53	-10.32
N#CC1=CSC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941652	0	28	0.0	-13.02	263.60	3.72	-9.30
CC(C)C1=NN(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941653	0	39	0.0	-14.88	313.59	3.54	-11.34
CC(C)C1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1C	REAL250004941654	0	39	0.0	-18.48	320.10	4.06	-14.42
COC1=CSC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941655	0	31	0.0	-13.51	273.24	2.64	-10.87
CC(C)CCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941656	0	44	0.0	-11.14	348.62	6.14	-5.00
CC1=CC=C(CCC(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941657	0	36	0.0	-13.86	307.64	4.47	-9.39
COC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941658	0	33	0.0	-15.34	273.00	2.71	-12.63
O=C(COC1CCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941659	0	35	0.0	-14.44	293.56	1.55	-12.89
O=C(C1CC12CCCC2)N1CC2(CC2)CS1(=O)=O	REAL250004941660	0	37	0.0	-11.99	296.17	5.01	-6.98
O=C(C1CC(F)(F)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941661	0	30	0.0	-10.95	260.40	3.25	-7.70
CN1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941662	0	31	0.0	-17.38	260.60	3.54	-13.84
O=C(CC1CCCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941663	0	37	0.0	-13.39	297.72	3.66	-9.73
COC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=C1F	REAL250004941664	0	34	0.0	-13.84	287.49	3.14	-10.70
CC1=CC(Cl)=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941665	0	33	0.0	-14.42	289.16	5.00	-9.42
COCC(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941666	0	36	0.0	-12.34	294.73	2.20	-10.14
CC(C)N1N=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941667	0	36	0.0	-14.57	292.71	3.24	-11.33
O=C(CC1=CC=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941668	0	32	0.0	-14.43	278.40	2.94	-11.49
CC1(C)CCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941669	0	42	0.0	-21.73	319.88	4.97	-16.76
O=C(C1CCNC(=O)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941670	0	34	0.0	-16.22	281.01	0.28	-15.94
CC1=NOC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941671	0	34	0.0	-14.29	296.56	1.14	-13.15
COC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941672	0	33	0.0	-16.58	296.32	4.03	-12.55
CCC1(C)CC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941673	0	36	0.0	-11.85	287.73	4.28	-7.57
O=C(C1CC12CCC2)N1CC2(CC2)CS1(=O)=O	REAL250004941674	0	34	0.0	-12.29	281.44	4.41	-7.88
CC(C)C1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941675	0	38	0.0	-16.43	311.63	5.16	-11.27
CCC(CC)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941676	0	38	0.0	-10.89	294.15	4.28	-6.61
O=C(C1=CN=CC(F)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941677	0	29	0.0	-13.40	252.79	2.12	-11.28
CCC(=CC(=O)N1CC2(CC2)CS1(=O)=O)CC	REAL250004941678	0	36	0.0	-12.42	293.20	4.49	-7.93
CC1=CN=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941679	0	32	0.0	-14.55	267.80	2.70	-11.85
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=C1Cl	REAL250004941680	0	33	0.0	-12.86	287.22	4.87	-7.99
CC1CCC(CC(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941681	0	39	0.0	-11.04	307.35	4.98	-6.06
CC1CCC(=CC(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941682	0	37	0.0	-12.75	298.78	4.95	-7.80
O=C(C1CCSC1)N1CC2(CC2)CS1(=O)=O	REAL250004941683	0	31	0.0	-21.19	268.25	3.14	-18.05
O=C(CCC1=NN=CN1)N1CC2(CC2)CS1(=O)=O	REAL250004941684	0	32	0.0	-19.84	278.98	2.96	-16.88
O=C(CCC1=NNC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941684	1	32	0.0	-18.03	279.58	2.55	-15.48
O=C(CC1CCSCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941685	0	37	0.0	-11.44	303.28	4.68	-6.76
CCOC(CC(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004941686	0	42	0.0	-12.35	331.08	4.45	-7.90
O=C(CN1C=C(C2CC2)N=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941687	0	36	0.0	-19.77	309.52	2.90	-16.87
CC1=C(C)OC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941688	0	33	0.0	-16.40	280.87	4.63	-11.77
COC(=O)CC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941689	0	35	0.0	-19.90	292.83	2.75	-17.15
C=CCC(CC=C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941690	0	37	0.0	-10.82	301.18	4.86	-5.96
O=C(C1=CC=C(C2CC2)S1)N1CC2(CC2)CS1(=O)=O	REAL250004941691	0	34	0.0	-13.85	294.41	5.62	-8.23
CCC1CCC(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941692	0	37	0.0	-13.85	295.89	4.02	-9.83
CC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1F	REAL250004941693	0	33	0.0	-16.95	283.96	4.68	-12.27
CCN1N=CC=C1C=CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941694	0	37	0.0	-15.13	317.73	3.71	-11.42
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=C1	REAL250004941695	0	32	0.0	-16.09	272.98	4.00	-12.09
CC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941696	0	33	0.0	-15.18	286.23	3.68	-11.50
CCCC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004941697	0	41	0.0	-10.45	310.93	4.94	-5.51
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC(C)=C1F	REAL250004941698	0	36	0.0	-13.11	298.74	5.10	-8.01
CC(C)N1C=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941699	0	37	0.0	-16.45	296.08	4.79	-11.66
CC1=CC=C(Cl)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941700	0	33	0.0	-13.57	292.00	5.12	-8.45
COC1=NC=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941701	0	33	0.0	-17.72	284.08	0.86	-16.86
CCOC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941702	0	36	0.0	-15.67	300.03	1.40	-14.27
CC(C)[C@H]1CC[C@H](C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941703	0	45	0.0	-21.82	341.80	5.80	-16.02
CN(CC(=O)N1CC2(CC2)CS1(=O)=O)C(=O)C1CC1	REAL250004941704	0	37	0.0	-19.41	312.18	3.31	-16.10
CC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1Cl	REAL250004941705	0	33	0.0	-15.28	291.02	5.04	-10.24
CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CCCCC1	REAL250004941706	0	42	0.0	-10.44	311.30	5.25	-5.19
O=C(C1SCCS1)N1CC2(CC2)CS1(=O)=O	REAL250004941707	0	29	0.0	-21.74	265.86	3.05	-18.69
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCOCC1	REAL250004941708	0	40	0.0	-22.44	309.45	2.78	-19.66
O=C(CC1=CC=CO1)N1CC2(CC2)CS1(=O)=O	REAL250004941709	0	30	0.0	-14.73	264.31	2.86	-11.87
O=C(C1CSCCS1)N1CC2(CC2)CS1(=O)=O	REAL250004941710	0	32	0.0	-13.10	286.25	3.78	-9.32
CSC(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941711	0	33	0.0	-12.84	284.12	3.52	-9.32
CCCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004941712	0	35	0.0	-20.09	298.98	2.52	-17.57
CC1=CC(F)=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941713	0	33	0.0	-12.26	281.27	4.67	-7.59
CCC(SC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941714	0	33	0.0	-11.27	279.73	3.65	-7.62
CC1(OCC(=O)N2CC3(CC3)CS2(=O)=O)CCC1	REAL250004941715	0	37	0.0	-14.09	300.73	3.93	-10.16
O=C(C1CCCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941716	0	34	0.0	-13.90	271.17	3.20	-10.70
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)CCC1	REAL250004941717	0	34	0.0	-12.88	266.68	4.24	-8.64
NC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941718	0	31	0.0	-15.05	277.98	0.05	-15.00
CC(C)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941719	0	38	0.0	-17.08	306.16	3.80	-13.28
CC1(C)CCC(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941720	0	45	0.0	-10.80	337.38	5.88	-4.92
CCC(C)OCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941721	0	36	0.0	-13.86	299.18	3.64	-10.22
CC1=CC(Cl)=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941722	0	33	0.0	-12.17	291.59	5.11	-7.06
CC1(C)CCCCC1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941723	0	45	0.0	-10.73	330.12	5.65	-5.08
O=C(C1=C2CCCCN2N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941724	0	37	0.0	-18.08	294.75	3.23	-14.85
CC1=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=C(C)S1	REAL250004941725	0	32	0.0	-16.18	280.84	3.53	-12.65
CCC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)SC=N1	REAL250004941726	0	32	0.0	-13.12	276.39	2.79	-10.33
O=C(CCCC1=CSC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941727	0	36	0.0	-12.43	316.47	5.26	-7.17
CC(=O)C1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941728	0	35	0.0	-22.85	294.57	4.31	-18.54
CC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941729	0	35	0.0	-18.85	292.24	4.23	-14.62
CC1=CC=NC=C1C=CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941730	0	36	0.0	-15.80	306.08	3.96	-11.84
O=C(C1=CC=NC(C2CC2)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941731	0	36	0.0	-14.21	295.95	4.11	-10.10
O=C(C1CCCCS1)N1CC2(CC2)CS1(=O)=O	REAL250004941732	0	34	0.0	-13.09	283.97	4.05	-9.04
CC1CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941733	0	36	0.0	-10.79	280.52	4.35	-6.44
CCC(C)CCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941734	0	44	0.0	-11.07	345.36	6.01	-5.06
COCCCOCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941735	0	37	0.0	-15.52	313.31	1.98	-13.54
CCCCCC(CC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941736	0	44	0.0	-11.05	343.31	5.98	-5.07
O=C(C1=CC=CC(Cl)=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941737	0	29	0.0	-16.40	268.36	3.77	-12.63
CC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)CCC1=O	REAL250004941738	0	38	0.0	-27.64	308.91	3.81	-23.83
O=C(C1=NN(C(F)F)C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941739	0	30	0.0	-18.77	273.11	2.49	-16.28
CC(C)(C)OCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941740	0	36	0.0	-14.02	292.44	3.25	-10.77
O=C(C(F)CC1=CC=CC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941741	0	36	0.0	-13.65	310.33	5.51	-8.14
COCCCC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941742	0	39	0.0	-22.10	318.11	2.65	-19.45
CN(CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC=C1	REAL250004941743	0	38	0.0	-14.03	314.13	4.93	-9.10
CSC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=N1	REAL250004941744	0	33	0.0	-13.69	289.98	3.24	-10.45
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC(=O)N1	REAL250004941745	0	33	0.0	-20.12	288.83	1.42	-18.70
CCCC(CCC)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941746	0	44	0.0	-10.84	340.94	5.92	-4.92
O=C(CCCC(F)(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941747	0	32	0.0	-12.83	284.69	3.67	-9.16
CCCC(=CC(=O)N1CC2(CC2)CS1(=O)=O)CCC	REAL250004941748	0	42	0.0	-12.16	336.20	6.04	-6.12
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C#CCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941752	0	34	0.0	-12.54	293.84	4.59	-7.95
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CC1=CC=CC(C)=C1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941757	0	39	0.0	-13.28	317.68	5.77	-7.51
CCC1=NN(C)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941758	0	36	0.0	-15.33	295.65	2.92	-12.41
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COCC(=O)N(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941760	0	37	0.0	-22.41	314.18	1.94	-20.47
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CC1(C)CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941763	0	42	0.0	-22.05	320.36	4.95	-17.10
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CC(C(=O)N1CC2(CC2)CS1(=O)=O)=C1CCCC1	REAL250004941767	0	37	0.0	-12.32	297.64	4.94	-7.38
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COC(C)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941806	0	36	0.0	-12.67	298.28	2.35	-10.32
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CCCCC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941867	0	38	0.0	-21.90	305.93	4.36	-17.54
CN1N=NC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941868	0	29	0.0	-16.06	246.01	0.22	-15.84
CC1=C(Cl)C=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941869	0	33	0.0	-12.96	289.08	5.04	-7.92
O=C(C1CCCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941870	0	37	0.0	-11.81	285.88	2.33	-9.48
COC(C)(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941871	0	36	0.0	-12.94	286.12	2.99	-9.95
O=C(C1=NC=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941872	0	26	0.0	-15.87	243.08	2.08	-13.79
CC1=C(C)SC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941873	0	32	0.0	-17.18	278.37	2.64	-14.54
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C(C#N)O1	REAL250004941874	0	31	0.0	-13.10	273.01	3.25	-9.85
O=C(CC1CCC(F)(F)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941875	0	36	0.0	-11.65	299.53	4.53	-7.12
CC(C)(C#N)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941876	0	33	0.0	-12.17	276.04	3.23	-8.94
COC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CN(C)N=C1	REAL250004941877	0	37	0.0	-16.11	311.66	2.62	-13.49
O=C(C1CCC(F)(F)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941878	0	33	0.0	-11.89	276.80	3.82	-8.07
CCC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CO1	REAL250004941879	0	33	0.0	-14.58	273.62	3.53	-11.05
CC(C)(CC(=O)N1CC2(CC2)CS1(=O)=O)C(F)(F)F	REAL250004941880	0	35	0.0	-10.36	291.71	3.87	-6.49
O=C(C1=COC(C2CCC2)=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941881	0	36	0.0	-16.31	303.86	2.78	-13.53
O=C(CC1CCCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941882	0	37	0.0	-12.64	294.35	2.63	-10.01
O=C(CCC1=CN=CC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941883	0	34	0.0	-15.13	293.97	1.91	-13.22
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CN1C	REAL250004941884	0	34	0.0	-17.76	276.54	4.05	-13.71
CC1COCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941885	0	37	0.0	-11.14	283.90	2.31	-8.83
O=C(C1CC2CCCC(C2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941886	0	43	0.0	-22.15	317.68	5.35	-16.80
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NS1	REAL250004941887	0	29	0.0	-15.50	263.07	2.99	-12.51
CCC1=CN=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941888	0	35	0.0	-14.30	289.30	3.46	-10.84
O=C(C1=CC=C(Cl)N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941889	0	29	0.0	-15.53	262.91	2.38	-13.15
CN(C)C1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941890	0	38	0.0	-16.19	298.96	4.46	-11.73
O=C(C1=COC(C2CC2)=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941891	0	33	0.0	-16.86	287.32	2.28	-14.58
CC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941892	0	32	0.0	-14.31	284.46	3.84	-10.47
CC1=CC(=O)N(CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941893	0	36	0.0	-22.41	309.22	3.98	-18.43
O=C(CCOCC(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941894	0	33	0.0	-16.06	292.10	2.10	-13.96
CC1C(=O)CCC1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941895	0	38	0.0	-12.95	305.40	3.92	-9.03
O=C(C1CC2=CC=C(F)C=C21)N1CC2(CC2)CS1(=O)=O	REAL250004941896	0	34	0.0	-13.11	287.42	5.50	-7.61
O=C(CCC(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941897	0	29	0.0	-12.82	257.72	2.78	-10.04
O=C(CC1OCCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941898	0	35	0.0	-14.55	288.93	2.14	-12.41
O=C(CC1OCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941899	0	32	0.0	-14.62	270.68	1.23	-13.39
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=N1	REAL250004941900	0	32	0.0	-14.23	268.09	2.70	-11.53
CC(C)(C)N1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004941901	0	38	0.0	-19.61	316.09	2.85	-16.76
CN1N=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C#N	REAL250004941902	0	31	0.0	-15.52	274.27	1.72	-13.80
CN1C=CC(C=CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941903	0	35	0.0	-18.31	301.94	4.93	-13.38
CCC(C)C(OC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941904	0	39	0.0	-11.90	307.17	3.60	-8.30
COC1=CN=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941905	0	32	0.0	-12.90	269.89	0.76	-12.14
O=C(C[C@H]1CCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941906	0	34	0.0	-12.62	278.08	1.86	-10.76
O=C(C1=C(Cl)OC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941907	0	27	0.0	-13.93	248.92	2.52	-11.41
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(Cl)=C1	REAL250004941908	0	33	0.0	-14.68	293.65	5.13	-9.55
COC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)N=C1	REAL250004941909	0	36	0.0	-16.45	306.61	2.39	-14.06
CCC(C)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941910	0	38	0.0	-11.16	302.36	4.45	-6.71
NC(=O)CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CO1	REAL250004941911	0	34	0.0	-22.05	289.91	-0.40	-22.45
O=C(C1=C2CCCC2=CO1)N1CC2(CC2)CS1(=O)=O	REAL250004941912	0	34	0.0	-16.81	284.74	5.14	-11.67
O=C(C1=C2CCOCC2=CO1)N1CC2(CC2)CS1(=O)=O	REAL250004941913	0	35	0.0	-17.05	291.35	3.27	-13.78
CCC1OCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941914	0	37	0.0	-11.62	300.02	2.61	-9.01
CN1C(=O)CCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941915	0	34	0.0	-15.26	278.57	1.79	-13.47
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=C(C(C)C)O1	REAL250004941916	0	38	0.0	-16.40	317.73	2.91	-13.49
CC(C)(C)CCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941917	0	44	0.0	-11.12	343.29	5.76	-5.36
CC(C)(C)OCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941918	0	42	0.0	-12.70	334.89	3.68	-9.02
CC1(C)CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941919	0	36	0.0	-11.00	287.15	4.18	-6.82
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CS1	REAL250004941920	0	30	0.0	-14.20	264.20	3.69	-10.51
CC1=COC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C	REAL250004941921	0	33	0.0	-15.94	277.39	4.52	-11.42
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941922	0	37	0.0	-13.35	311.16	6.06	-7.29
O=C(COC(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941923	0	27	0.0	-14.87	247.88	1.50	-13.37
O=C(C1=C(Cl)C=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941924	0	27	0.0	-13.19	256.50	3.82	-9.37
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C(C(C)C)O1	REAL250004941925	0	39	0.0	-14.70	316.43	4.98	-9.72
CN1N=CC=C1COCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941926	0	37	0.0	-18.32	318.88	2.85	-15.47
CCCC1=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=CO1	REAL250004941927	0	35	0.0	-16.13	298.80	2.23	-13.90
O=C(C1=COC(CC2CC2)=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941928	0	36	0.0	-16.03	308.91	3.00	-13.03
CN1N=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941929	0	29	0.0	-16.08	255.68	0.67	-15.41
O=C(C1=CN2C=NC=C2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941930	1	33	0.0	-15.92	289.22	5.29	-10.63
COCC1=NN(C)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941931	0	37	0.0	-17.54	307.83	1.23	-16.31
CN1N=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1Cl	REAL250004941932	0	30	0.0	-15.49	276.64	2.69	-12.80
CC1(C=CC(=O)N2CC3(CC3)CS2(=O)=O)CCOCC1	REAL250004941933	0	41	0.0	-13.20	321.08	3.37	-9.83
O=C(C1=CN=C2CCCCN12)N1CC2(CC2)CS1(=O)=O	REAL250004941934	0	37	0.0	-19.29	294.09	3.89	-15.40
O=C(C1=CN(CC2CC2)N=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941935	0	36	0.0	-20.47	308.79	3.32	-17.15
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CS1	REAL250004941936	0	30	0.0	-13.54	268.29	3.67	-9.87
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1C(C)C	REAL250004941937	0	39	0.0	-18.92	322.19	4.37	-14.55
CN1N=CC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941938	0	35	0.0	-15.98	301.84	1.69	-14.29
CCC(CC(F)(F)F)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941939	0	35	0.0	-10.57	286.98	3.97	-6.60
O=C(CC1CCC2CC21)N1CC2(CC2)CS1(=O)=O	REAL250004941940	0	37	0.0	-11.13	296.97	5.13	-6.00
CC1=CC=C(F)C(CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941941	0	36	0.0	-14.97	310.42	5.44	-9.53
CC1=CN=CC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941942	0	38	0.0	-13.87	321.27	4.39	-9.48
O=C(CCC1=CN=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941943	0	34	0.0	-13.97	294.62	3.56	-10.41
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)OC(C(C)C)=N1	REAL250004941944	0	38	0.0	-15.60	316.43	2.62	-12.98
O=C(C1CC1(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941945	0	27	0.0	-13.58	245.19	2.68	-10.90
O=C(CCCC(=O)N1CC2(CC2)CS1(=O)=O)C1CC1	REAL250004941946	0	38	0.0	-16.96	320.86	4.80	-12.16
O=C(CSC(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941947	0	27	0.0	-13.66	259.78	2.59	-11.07
CC(=O)C1=CN(CC(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004941948	0	34	0.0	-17.96	303.57	1.22	-16.74
CC(C)C[C@@H]1C[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941949	0	39	0.0	-11.85	317.61	5.23	-6.62
O=C(CCC1CCC(=O)N1)N1CC2(CC2)CS1(=O)=O	REAL250004941950	0	37	0.0	-17.82	307.28	1.21	-16.61
CC1CCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1C	REAL250004941951	0	42	0.0	-21.86	317.13	4.91	-16.95
C=C[C@@H]1OCC[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941952	0	35	0.0	-11.91	283.95	2.52	-9.39
CC(C)CCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941953	0	38	0.0	-11.19	305.63	4.57	-6.62
CCCC1CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941954	0	42	0.0	-10.62	321.59	5.89	-4.73
CN1N=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1Cl	REAL250004941955	0	30	0.0	-15.44	269.63	1.96	-13.48
CC(C)(CCC(=O)N1CC2(CC2)CS1(=O)=O)[N+](=O)[O-]	REAL250004941956	0	37	0.0	-14.32	306.60	3.78	-10.54
N#CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CS1	REAL250004941957	0	28	0.0	-12.80	262.90	3.41	-9.39
O=C(C1=NSC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941958	0	26	0.0	-15.52	241.09	2.17	-13.35
CCC1CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941959	0	39	0.0	-10.96	300.31	4.85	-6.11
C#CCOC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941960	0	32	0.0	-29.01	281.12	3.03	-25.98
O=C(C=CC1CCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941961	0	35	0.0	-13.78	293.11	2.39	-11.39
O=C(C1=NN2CCCC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941962	0	34	0.0	-21.05	284.51	3.18	-17.87
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C(C#N)N1	REAL250004941963	0	32	0.0	-15.64	277.03	2.65	-12.99
O=C(C1=C2CCCN2N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941964	0	34	0.0	-19.97	279.61	2.38	-17.59
O=C(CSC1CC1)N1CC2(CC2)CS1(=O)=O	REAL250004941965	0	31	0.0	-13.16	278.70	3.93	-9.23
CN1C=CC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941966	0	36	0.0	-17.10	307.81	3.24	-13.86
CC1=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=NN1C	REAL250004941967	0	36	0.0	-16.48	304.93	2.98	-13.50
CC1=CC(C#N)=CN=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941968	0	33	0.0	-15.98	299.13	3.03	-12.95
O=C([C@H]1C[C@@H]1C1CC1)N1CC2(CC2)CS1(=O)=O	REAL250004941969	0	34	0.0	-12.18	287.38	4.73	-7.45
COC1CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941970	0	40	0.0	-24.94	318.35	3.06	-21.88
CCN1N=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941971	0	32	0.0	-15.89	277.49	1.51	-14.38
CNC(=O)NCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941972	0	35	0.0	-19.11	299.23	-1.30	-20.41
CC(C)(C)N1C=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941973	0	38	0.0	-21.01	315.24	5.20	-15.81
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)(F)F	REAL250004941974	0	32	0.0	-29.14	269.07	2.86	-26.28
CCN1N=NC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941975	0	32	0.0	-15.83	267.82	1.08	-14.75
CCN1N=C(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941976	0	35	0.0	-16.18	296.08	2.10	-14.08
O=C(CCN1C=NC=CC1=O)N1CC2(CC2)CS1(=O)=O	REAL250004941977	0	35	0.0	-20.48	303.76	3.52	-16.96
CC(=O)C1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CS1	REAL250004941978	0	32	0.0	-17.08	284.21	3.43	-13.65
O=C(C(F)=C1CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941979	0	34	0.0	-14.09	280.39	4.48	-9.61
O=C(C1CC2CCC1CC2)N1CC2(CC2)CS1(=O)=O	REAL250004941980	0	40	0.0	-10.38	295.92	5.22	-5.16
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CN1C(C)C	REAL250004941981	0	40	0.0	-16.66	316.55	5.45	-11.21
N#CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941982	0	31	0.0	-17.48	271.50	3.36	-14.12
CC1=CSC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941983	0	30	0.0	-13.22	264.38	3.98	-9.24
CCCC(OC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941984	0	36	0.0	-12.97	289.67	3.38	-9.59
CN1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941985	0	30	0.0	-19.49	260.67	2.34	-17.15
O=C(C1=NC=CC=C1Cl)N1CC2(CC2)CS1(=O)=O	REAL250004941986	0	29	0.0	-16.50	264.04	3.87	-12.63
O=C(C1=C(C2CC2)OC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941987	0	33	0.0	-16.99	283.68	2.38	-14.61
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COCC(C)C(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941989	0	39	0.0	-24.27	309.32	2.37	-21.90
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CSCC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942110	0	37	0.0	-12.34	317.01	4.90	-7.44
NC(=O)C1=NN(CC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004942111	0	33	0.0	-24.20	296.41	-0.47	-24.67
CC(C)(C)N1N=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942112	0	37	0.0	-19.18	312.14	2.29	-16.89
N#CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CCCCC1	REAL250004942113	0	40	0.0	-16.31	316.27	4.70	-11.61
CC(=CC(=O)N1CC2(CC2)CS1(=O)=O)C(C)(C)C	REAL250004942114	0	39	0.0	-12.60	307.04	4.67	-7.93
CN1C=C(C=CC(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942115	0	33	0.0	-23.94	294.09	1.76	-22.18
O=C(CN1C=C(C2CC2)C=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942116	0	37	0.0	-16.71	315.07	4.25	-12.46
O=C(C1CC2(CC2(F)F)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942117	0	34	0.0	-11.39	292.66	4.64	-6.75
O=C(C1CC2CC2C1)N1CC2(CC2)CS1(=O)=O	REAL250004942118	0	34	0.0	-11.59	277.05	4.31	-7.28
CC(=CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CO1	REAL250004942119	0	34	0.0	-15.22	292.77	4.11	-11.11
O=C(C1=CC=NN1C(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004942120	0	30	0.0	-16.39	262.81	1.86	-14.53
CC1=NN(C(C)CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004942121	0	39	0.0	-15.36	322.46	3.75	-11.61
O=C(C1CCCC2CC21)N1CC2(CC2)CS1(=O)=O	REAL250004942122	0	37	0.0	-21.98	292.32	4.63	-17.35
O=C(CCCC1=CC=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942123	0	38	0.0	-14.57	321.32	4.55	-10.02
O=C(C1=CC=C(CF)C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942124	0	33	0.0	-15.66	279.00	4.64	-11.02
COC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCOC1	REAL250004942125	0	38	0.0	-12.88	305.23	1.27	-11.61
O=C(CCC1CC1(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004942126	0	33	0.0	-13.64	288.72	4.22	-9.42
COCCCOCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942127	0	40	0.0	-13.61	334.26	1.65	-11.96
COCC1=CN=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942128	0	36	0.0	-15.72	301.47	1.75	-13.97
CC1=C(CC(=O)N2CC3(CC3)CS2(=O)=O)OC=C1	REAL250004942129	0	33	0.0	-14.88	284.86	3.50	-11.38
O=C(C1=CN=C2CCCN12)N1CC2(CC2)CS1(=O)=O	REAL250004942130	0	34	0.0	-21.49	279.47	3.35	-18.14
CC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(N)=N1	REAL250004942131	0	33	0.0	-14.98	281.59	0.81	-14.17
O=C(C1=C2CCCCN2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942132	0	38	0.0	-17.65	299.38	5.19	-12.46
O=C(C1=CC=C(C2CC2)C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942133	0	37	0.0	-14.63	300.22	5.93	-8.70
COC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCCC1	REAL250004942134	0	40	0.0	-10.03	303.91	5.46	-4.57
CC(CC1=CC=CO1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942135	0	36	0.0	-21.77	304.59	4.00	-17.77
CC1(C)CCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942136	0	36	0.0	-11.53	284.01	3.97	-7.56
O=C(C1CC2(C1)CCCCC2)N1CC2(CC2)CS1(=O)=O	REAL250004942137	0	43	0.0	-10.71	327.41	5.99	-4.72
CC[C@@H]1CCO[C@@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942138	0	37	0.0	-14.08	289.44	3.84	-10.24
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1CCCO1	REAL250004942139	0	40	0.0	-12.69	313.56	3.37	-9.32
O=C(C1=NOC2=C1COCC2)N1CC2(CC2)CS1(=O)=O	REAL250004942140	0	34	0.0	-18.14	286.98	2.17	-15.97
O=C(C1=CN(C2CC2)N=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942141	0	33	0.0	-20.10	285.74	2.42	-17.68
O=C(COCC(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004942142	0	30	0.0	-18.54	271.15	2.42	-16.12
CC(C)(C)O[C@@H]1C[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942143	0	40	0.0	-13.17	324.92	3.53	-9.64
O=C(C1=NC=CC=C1F)N1CC2(CC2)CS1(=O)=O	REAL250004942144	0	29	0.0	-18.33	256.05	3.44	-14.89
CC1=COC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942145	0	30	0.0	-15.33	253.32	2.66	-12.67
COCC(OC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942146	0	34	0.0	-23.87	287.21	0.77	-23.10
O=C(C1=CN=C2COCCN12)N1CC2(CC2)CS1(=O)=O	REAL250004942147	0	35	0.0	-18.69	285.27	1.52	-17.17
N#CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CCOCC1	REAL250004942148	0	38	0.0	-15.74	307.78	2.37	-13.37
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CO1	REAL250004942149	0	36	0.0	-12.97	302.39	4.20	-8.77
O=C(C1C2CCCCCCC21)N1CC2(CC2)CS1(=O)=O	REAL250004942150	0	43	0.0	-11.19	319.43	6.13	-5.06
O=C(C1=CC2=NN=NN2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942151	0	31	0.0	-17.71	279.46	2.03	-15.68
O=C(C1CCC(C2CC2)CC1)N1CC2(CC2)CS1(=O)=O	REAL250004942152	0	43	0.0	-23.14	325.98	5.82	-17.32
CCCC(OCC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942153	0	39	0.0	-24.68	318.11	4.09	-20.59
COC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942154	0	34	0.0	-12.51	280.47	2.09	-10.42
CCOC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CC1	REAL250004942155	0	37	0.0	-12.69	302.47	4.55	-8.14
O=C(C=CC1=CC=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004942156	0	31	0.0	-14.59	283.43	4.30	-10.29
CC(C)C1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942157	0	39	0.0	-14.37	311.97	5.68	-8.69
O=C(C1=CN(C2CC2)N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942158	0	34	0.0	-17.70	285.45	3.12	-14.58
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=NC=C1	REAL250004942159	0	38	0.0	-12.97	313.72	4.21	-8.76
O=C(CC1=CSC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942160	0	29	0.0	-15.49	267.06	1.90	-13.59
O=C([C@@H]1COC(=O)N1)N1CC2(CC2)CS1(=O)=O	REAL250004942161	0	29	0.0	-16.02	253.61	-1.64	-17.66
O=C(C1CCCC2(CC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942162	0	40	0.0	-21.72	317.83	5.36	-16.36
CCCN1N=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942163	0	36	0.0	-14.18	294.23	3.29	-10.89
CC1=CN=CN1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942164	0	33	0.0	-16.03	285.48	4.26	-11.77
COC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C	REAL250004942165	0	37	0.0	-15.31	303.15	3.96	-11.35
CCC1=CNC(=O)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942166	0	36	0.0	-26.16	309.76	2.23	-23.93
CN1N=CC(Cl)=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942167	0	30	0.0	-14.75	279.95	2.15	-12.60
CC1=CC(C)=CC(CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942168	0	39	0.0	-13.53	326.39	6.04	-7.49
CCCCC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004942169	0	44	0.0	-10.41	332.42	5.72	-4.69
COC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCC1	REAL250004942170	0	37	0.0	-11.17	291.86	4.57	-6.60
O=C([C@H]1[C@@H]2COC[C@@H]21)N1CC2(CC2)CS1(=O)=O	REAL250004942171	0	32	0.0	-12.56	269.54	1.82	-10.74
O=C([C@H]1C[C@H]2C[C@H]2C1)N1CC2(CC2)CS1(=O)=O	REAL250004942172	0	34	0.0	-11.07	270.43	4.50	-6.57
O=C(C1CCC2(CC2)CC1)N1CC2(CC2)CS1(=O)=O	REAL250004942173	0	40	0.0	-22.07	318.01	5.35	-16.72
CN1C=C(Cl)C(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942174	0	30	0.0	-19.00	275.74	2.87	-16.13
O=C(C1=C(Cl)SC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942175	0	27	0.0	-13.70	264.09	3.52	-10.18
CC(=CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CS1	REAL250004942176	0	34	0.0	-13.19	301.78	5.06	-8.13
O=C(C1CC2(CC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942177	0	34	0.0	-11.31	278.62	4.43	-6.88
CN1C=C(CCC(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942178	0	35	0.0	-20.00	301.78	2.02	-17.98
CC1=CC=NN1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942179	0	33	0.0	-16.89	285.54	2.59	-14.30
O=C(CC1=CC(C2CC2)=NO1)N1CC2(CC2)CS1(=O)=O	REAL250004942180	0	36	0.0	-15.47	310.68	4.42	-11.05
O=C(C1=CSC=C1Cl)N1CC2(CC2)CS1(=O)=O	REAL250004942181	0	27	0.0	-13.96	264.52	3.46	-10.50
O=C([C@@H]1C[C@H]1C1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942182	0	41	0.0	-13.26	328.33	3.99	-9.27
CCC(CC(=O)N1CC2(CC2)CS1(=O)=O)C(C)(C)C	REAL250004942183	0	44	0.0	-10.47	319.87	4.98	-5.49
CCC1=CC=C(F)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942184	0	36	0.0	-13.93	302.83	5.42	-8.51
O=C(C1=CC=C(C(F)F)O1)N1CC2(CC2)CS1(=O)=O	REAL250004942185	0	30	0.0	-14.18	274.39	4.31	-9.87
O=C(C1=C(C(F)F)N=CO1)N1CC2(CC2)CS1(=O)=O	REAL250004942186	0	29	0.0	-16.93	261.90	0.78	-16.15
CC1=NC=C(C=CC(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004942187	0	33	0.0	-15.10	300.48	3.20	-11.90
O=C(C1=CC=NC2=CC=NN21)N1CC2(CC2)CS1(=O)=O	REAL250004942188	0	32	0.0	-21.65	284.92	2.66	-18.99
O=C(C1=CN2CCOCC2=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942189	0	35	0.0	-19.99	293.06	2.71	-17.28
CC1=NOC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942190	0	29	0.0	-12.70	248.52	2.06	-10.64
CCC1=NOC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942191	0	32	0.0	-12.56	270.00	2.80	-9.76
O=C([C@@H]1C[C@H]1C1=CC=CO1)N1CC2(CC2)CS1(=O)=O	REAL250004942192	0	34	0.0	-14.33	295.62	4.33	-10.00
NC(=O)[C@@H]1CC[C@H](C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942193	0	35	0.0	-23.76	290.47	0.18	-23.58
CCC(NC(C)=O)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942194	0	36	0.0	-20.02	296.76	0.60	-19.42
O=C([C@H]1CCC(=O)O1)N1CC2(CC2)CS1(=O)=O	REAL250004942195	0	30	0.0	-16.67	255.45	3.21	-13.46
CN1C(=O)OCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942196	0	32	0.0	-15.88	267.89	1.18	-14.70
O=C(C1=NC=C2C=CC=CN21)N1CC2(CC2)CS1(=O)=O	REAL250004942197	0	33	0.0	-21.74	282.23	5.48	-16.26
CC1=CC(C)=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004942198	0	33	0.0	-13.73	281.50	4.79	-8.94
CC1OC(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)C1C	REAL250004942199	0	40	0.0	-11.79	304.44	2.86	-8.93
CSC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CO1	REAL250004942200	0	31	0.0	-15.60	278.68	3.14	-12.46
O=C(C1=COC(C(F)F)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942201	0	30	0.0	-16.67	269.28	3.03	-13.64
O=C(C1CC(C2CC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942202	0	37	0.0	-11.29	299.79	5.24	-6.05
O=C([C@@H]1C[C@H]1C1=CSC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942203	0	34	0.0	-12.76	301.87	5.02	-7.74
CC1C(C(=O)N2CC3(CC3)CS2(=O)=O)C1C1CC1	REAL250004942204	0	37	0.0	-12.14	306.04	5.30	-6.84
O=C(C1CCCC12CC2)N1CC2(CC2)CS1(=O)=O	REAL250004942205	0	37	0.0	-11.89	296.58	4.76	-7.13
COC1=CN=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C	REAL250004942206	0	36	0.0	-15.50	299.68	2.05	-13.45
COCCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004942207	0	37	0.0	-14.34	311.13	1.50	-12.84
O=C(C1=CC=CN=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942208	0	28	0.0	-19.86	246.64	1.80	-18.06
CC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)O1	REAL250004942209	0	37	0.0	-12.80	294.12	2.42	-10.38
O=C(C1CC2CC1C1CC12)N1CC2(CC2)CS1(=O)=O	REAL250004942210	0	38	0.0	-10.51	285.74	5.30	-5.21
CCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)=N1	REAL250004942211	0	36	0.0	-15.38	295.58	3.05	-12.33
N#CC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004942212	0	33	0.0	-15.76	299.39	3.24	-12.52
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)C(C)(C)C	REAL250004942213	0	44	0.0	-10.65	317.10	4.81	-5.84
CC1=NN(CC(C)C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004942214	0	39	0.0	-20.94	324.21	3.73	-17.21
CC1=CN=C(F)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942215	0	32	0.0	-16.93	279.85	2.78	-14.15
CC1=CC(F)=NC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942216	0	32	0.0	-14.15	277.47	2.67	-11.48
CCOC1CC2(CC2C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942217	0	41	0.0	-13.13	336.68	4.37	-8.76
N#CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CO1	REAL250004942218	0	28	0.0	-14.10	255.11	2.42	-11.68
O=C(C1=CN(C(F)F)N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942219	0	30	0.0	-17.28	268.38	1.73	-15.55
CCCC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004942220	0	36	0.0	-13.33	307.60	5.67	-7.66
CCOCCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942221	0	42	0.0	-12.81	343.59	4.11	-8.70
O=C(C1=NC=C2CCCCN21)N1CC2(CC2)CS1(=O)=O	REAL250004942222	0	37	0.0	-18.88	299.16	5.00	-13.88
CC1=CON=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942223	0	29	0.0	-18.28	252.67	2.49	-15.79
O=C(C1CCC12CCOCC2)N1CC2(CC2)CS1(=O)=O	REAL250004942224	0	41	0.0	-10.67	305.13	3.45	-7.22
O=C(C1=CN2C=CN=C2N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942225	0	32	0.0	-19.41	284.02	5.01	-14.40
CC1CC1C1CC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942226	0	37	0.0	-11.79	300.33	5.31	-6.48
CCN1N=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C	REAL250004942227	0	36	0.0	-18.15	293.15	2.95	-15.20
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CCC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)N=C1	REAL250004942230	0	38	0.0	-15.89	319.96	4.53	-11.36
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CSC1=NC=CN=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942232	0	32	0.0	-16.81	284.83	2.76	-14.05
CN1N=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942233	0	28	0.0	-19.59	250.40	0.23	-19.36
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CC1=NC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942235	0	32	0.0	-16.33	280.97	0.32	-16.01
CN1CCC(CC(=O)N2CC3(CC3)CS2(=O)=O)C1=O	REAL250004942236	0	37	0.0	-20.28	303.67	3.72	-16.56
CC1=CC(C)=C(CC(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004942237	0	36	0.0	-13.38	314.85	5.22	-8.16
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CC1=COC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942239	0	30	0.0	-15.61	261.24	3.89	-11.72
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CN1C(=O)NCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942244	0	33	0.0	-16.66	277.06	-0.52	-17.18
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)NC=N1	REAL250004942245	0	30	0.0	-15.06	251.95	2.82	-12.24
CN1C=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC1=O	REAL250004942246	0	32	0.0	-19.27	276.80	3.68	-15.59
CC1CN(C)CC(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942247	0	39	0.0	-14.74	309.60	1.26	-13.48
CCCC(CC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942248	0	38	0.0	-11.20	300.32	4.42	-6.78
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CC(C)(CC(=O)N1CC2(CC2)CS1(=O)=O)CC(F)F	REAL250004942250	0	38	0.0	-11.87	301.32	4.34	-7.53
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CCN1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C	REAL250004942252	0	37	0.0	-17.20	297.27	4.92	-12.28
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942253	0	36	0.0	-16.25	300.79	3.56	-12.69
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CC(C)(C)C1=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=CO1	REAL250004942255	0	38	0.0	-15.99	317.58	2.60	-13.39
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CC(C)(C)C12CC(C(=O)N3CC4(CC4)CS3(=O)=O)(C1)C2	REAL250004942258	0	43	0.0	-11.39	334.68	6.29	-5.10
CC1COC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942259	0	34	0.0	-13.47	273.06	3.12	-10.35
CC(C)CN1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942260	0	39	0.0	-17.62	312.25	4.77	-12.85
CC1(C)COC(CC(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942261	0	40	0.0	-13.91	320.34	3.88	-10.03
CN1C(=O)CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942262	0	37	0.0	-15.83	295.04	2.24	-13.59
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C=C1CCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942264	0	37	0.0	-22.18	298.61	4.51	-17.67
O=C(C1CCOC2(CCC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942265	0	41	0.0	-11.93	319.26	3.79	-8.14
O=C(C1CCC=CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942266	0	40	0.0	-11.17	302.28	5.10	-6.07
CN1N=C2CCCC2=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942267	0	37	0.0	-17.25	308.56	3.51	-13.74
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CC1=CN=C(F)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942269	0	32	0.0	-14.56	277.59	2.75	-11.81
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCCO1	REAL250004942270	0	37	0.0	-13.88	294.05	2.64	-11.24
O=C(COCC1=CC=CC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942271	0	36	0.0	-15.71	310.81	3.46	-12.25
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942272	0	33	0.0	-16.65	286.56	3.58	-13.07
NC(=O)[C@@H]1CC[C@H](C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942273	0	37	0.0	-19.26	302.30	0.28	-18.98
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C#CCSCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942275	0	29	0.0	-14.62	273.87	3.61	-11.01
CC(=O)C1=CN=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942276	0	34	0.0	-20.16	289.57	2.52	-17.64
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COC1=NN(C)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942279	0	34	0.0	-18.45	287.98	-0.13	-18.58
CCOC1C(C)C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942280	0	37	0.0	-13.96	303.00	3.30	-10.66
CN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N(C)C1=O	REAL250004942281	0	34	0.0	-16.72	282.79	2.58	-14.14
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CN1C=NC(C=CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942284	0	34	0.0	-22.49	297.75	4.66	-17.83
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CC1=CC=C(C#N)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942289	0	34	0.0	-15.26	296.09	5.00	-10.26
CC1=CC(CC(=O)N2CC3(CC3)CS2(=O)=O)=NO1	REAL250004942290	0	32	0.0	-17.50	279.72	2.91	-14.59
CC1=NOC(CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942291	0	32	0.0	-15.51	280.49	2.91	-12.60
C=CC(CC)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942292	0	36	0.0	-11.01	294.45	4.32	-6.69
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942293	0	37	0.0	-15.33	314.67	3.72	-11.61
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C=CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CCCCC1	REAL250004942295	0	43	0.0	-10.66	319.97	5.49	-5.17
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942296	0	36	0.0	-15.42	311.23	4.13	-11.29
CC(C)N1C=CC(CC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942297	0	39	0.0	-18.12	325.84	3.90	-14.22
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CC1=C(C=CC(=O)N2CC3(CC3)CS2(=O)=O)SC=N1	REAL250004942301	0	33	0.0	-15.09	297.98	3.00	-12.09
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CC1=CC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=NO1	REAL250004942303	0	35	0.0	-15.89	301.88	3.64	-12.25
CC(C)N1CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942304	1	41	0.0	-11.85	305.67	2.42	-9.43
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CC[C@@H]1OCC[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942306	0	37	0.0	-10.69	293.70	2.77	-7.92
CC1=CC=CC=C1C(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942307	0	39	0.0	-23.75	313.79	5.44	-18.31
COC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NC=N1	REAL250004942308	0	32	0.0	-13.55	278.91	1.63	-11.92
COC1=NC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942309	0	32	0.0	-18.66	278.76	0.41	-18.25
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CC(C)(CC(=O)N1CC2(CC2)CS1(=O)=O)C(F)F	REAL250004942311	0	35	0.0	-11.67	286.74	3.79	-7.88
CN1C(=O)CC[C@@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942312	0	34	0.0	-15.25	278.57	1.79	-13.46
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CC1=CN=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)=C1	REAL250004942315	0	35	0.0	-17.96	299.75	3.28	-14.68
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CC1=CN=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1C	REAL250004942317	0	35	0.0	-16.23	290.97	4.57	-11.66
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CN1N=C(C2CC2)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942319	0	37	0.0	-15.47	302.73	3.79	-11.68
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CN1C=C(CC(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942322	0	32	0.0	-21.66	279.60	1.27	-20.39
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CC1(C)C(CC(=O)N2CC3(CC3)CS2(=O)=O)C1(C)C	REAL250004942324	0	42	0.0	-11.52	326.56	5.37	-6.15
CC1(C)CC2(CC(C(=O)N3CC4(CC4)CS3(=O)=O)C2)C1	REAL250004942325	0	43	0.0	-10.77	328.46	5.88	-4.89
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CC(C)CC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004942327	0	44	0.0	-10.63	329.11	5.40	-5.23
CC1(C)C2CCC(C2)C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942328	0	43	0.0	-10.68	312.61	5.41	-5.27
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CC1(OCC(=O)N2CC3(CC3)CS2(=O)=O)CCCC1	REAL250004942335	0	40	0.0	-13.98	317.18	4.58	-9.40
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CC1(C)CC1CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942339	0	39	0.0	-11.30	316.69	5.22	-6.08
CC1(C)CC(C(=O)N2CC3(CC3)CS2(=O)=O)CCO1	REAL250004942340	0	40	0.0	-11.88	309.37	2.99	-8.89
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COC1CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942343	0	37	0.0	-13.07	298.03	2.84	-10.23
O=C(C1CC2CCCC21)N1CC2(CC2)CS1(=O)=O	REAL250004942344	0	37	0.0	-11.22	289.15	4.83	-6.39
COC(=O)[C@H]1C[C@@H](C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942345	0	36	0.0	-15.10	301.88	3.76	-11.34
CCC1=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=CS1	REAL250004942346	0	32	0.0	-16.13	285.28	3.48	-12.65
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CC1(C)CCC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942350	0	40	0.0	-12.15	314.02	5.07	-7.08
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CC1(CCC(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942353	0	36	0.0	-11.13	293.01	4.44	-6.69
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O=C([C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)N1CC2(CC2)CS1(=O)=O	REAL250004942355	0	38	0.0	-12.54	298.44	5.32	-7.22
CC1CC2CC2CC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942356	0	40	0.0	-22.08	297.42	4.97	-17.11
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COC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942364	0	34	0.0	-13.46	285.89	2.69	-10.77
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CC1=NSC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942366	0	29	0.0	-14.09	259.92	2.47	-11.62
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CCOCCOCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942368	0	40	0.0	-14.30	334.57	2.01	-12.29
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CC1=CSC(CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942370	0	33	0.0	-12.95	295.46	4.52	-8.43
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C=C(C)CCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942378	0	36	0.0	-11.60	301.02	4.52	-7.08
CN(C)C(=O)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942379	0	36	0.0	-17.37	300.95	2.01	-15.36
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C[C@H](CC1CCCCC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942381	0	45	0.0	-11.07	341.57	6.10	-4.97
CCCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)=N1	REAL250004942382	0	39	0.0	-14.88	317.18	3.81	-11.07
CCCN1N=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C	REAL250004942383	0	39	0.0	-17.56	315.43	3.73	-13.83
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CCC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004942385	0	38	0.0	-10.65	289.77	4.10	-6.55
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CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=C(F)C=C1	REAL250004942404	0	36	0.0	-24.42	306.09	5.16	-19.26
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CC1=CC=C(Cl)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942410	0	33	0.0	-14.92	293.66	5.13	-9.79
CCC(CCOC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942411	0	39	0.0	-12.57	312.49	2.72	-9.85
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CCCN1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942417	0	36	0.0	-18.88	303.48	3.95	-14.93
CCC(C)N1N=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942418	0	39	0.0	-14.46	311.03	3.89	-10.57
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CCN1C=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942420	0	34	0.0	-16.58	278.13	4.26	-12.32
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CCC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)CCC1=O	REAL250004942425	0	41	0.0	-12.51	322.53	4.77	-7.74
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CCC1(CC)CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942429	0	42	0.0	-10.76	321.33	5.36	-5.40
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CC(C)=CCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942433	0	36	0.0	-11.52	297.24	4.51	-7.01
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CC(=O)OCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942435	0	35	0.0	-15.45	302.09	3.48	-11.97
CC1=C(C)OC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942436	0	38	0.0	-16.01	323.54	1.66	-14.35
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CCCC(CC)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942441	0	41	0.0	-10.80	315.61	5.04	-5.76
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CCC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1CC1	REAL250004942459	0	39	0.0	-10.88	311.35	5.24	-5.64
CC(=CC1CC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942460	0	34	0.0	-12.35	287.40	4.40	-7.95
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O=C(CC1CC2CC2C1)N1CC2(CC2)CS1(=O)=O	REAL250004942586	0	37	0.0	-11.24	297.35	5.15	-6.09
CCCN1C=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942587	0	37	0.0	-16.47	298.84	5.02	-11.45
O=C(C1=CCCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004942588	0	32	0.0	-13.73	269.28	1.73	-12.00
O=C(C1=CN2N=NC=C2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942589	0	32	0.0	-18.39	284.67	2.35	-16.04
O=C(CCNC1=CN=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942590	0	36	0.0	-14.34	308.49	1.70	-12.64
O=C(CC1CC2(CCC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942591	0	40	0.0	-11.25	320.34	5.65	-5.60
O=C(C1CCC2=CC=NN2C1)N1CC2(CC2)CS1(=O)=O	REAL250004942592	0	37	0.0	-23.39	305.62	3.11	-20.28
CN1C=C(OCC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004942593	0	34	0.0	-17.38	297.30	2.46	-14.92
O=C(C=CC1=CC=NC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942594	0	33	0.0	-14.60	288.41	3.46	-11.14
O=C(C1CC(=O)CC12CCC2)N1CC2(CC2)CS1(=O)=O	REAL250004942595	0	39	0.0	-12.30	306.36	4.37	-7.93
O=C(C1CC2=CC=CN=C2C1)N1CC2(CC2)CS1(=O)=O	REAL250004942596	0	36	0.0	-15.51	300.24	3.94	-11.57
O=C(C1COC(=O)O1)N1CC2(CC2)CS1(=O)=O	REAL250004942597	0	28	0.0	-16.20	245.93	2.38	-13.82
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCOC1	REAL250004942598	0	37	0.0	-11.86	296.48	2.32	-9.54
O=C([C@@H]1CC[C@@H]2C[C@@H]21)N1CC2(CC2)CS1(=O)=O	REAL250004942599	0	34	0.0	-11.65	274.40	4.26	-7.39
O=C(C1COC2COCC21)N1CC2(CC2)CS1(=O)=O	REAL250004942600	0	36	0.0	-12.18	283.95	0.57	-11.61
CC1=CC=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942601	0	32	0.0	-16.11	272.99	4.03	-12.08
CC1CCOC1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942602	0	37	0.0	-13.92	294.03	3.17	-10.75
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1C	REAL250004942603	0	33	0.0	-19.43	280.00	2.81	-16.62
C=C1CC2(C1)CC(C(=O)N1CC3(CC3)CS1(=O)=O)C2	REAL250004942604	0	38	0.0	-11.05	310.13	5.47	-5.58
O=C(C1CCC2C1C2(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004942605	0	34	0.0	-13.39	278.78	4.31	-9.08
O=C(CC12CCC(CC1)C2)N1CC2(CC2)CS1(=O)=O	REAL250004942606	0	40	0.0	-11.06	306.96	5.32	-5.74
CCCOCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942607	0	39	0.0	-12.63	322.09	3.34	-9.29
O=C(C1=CN2C=NN=C2C=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942608	0	31	0.0	-17.56	272.31	4.64	-12.92
CC(C)C(C)C(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942609	0	44	0.0	-10.72	328.66	5.23	-5.49
COC1CC2(C1)CC(C(=O)N1CC3(CC3)CS1(=O)=O)C2	REAL250004942610	0	41	0.0	-12.00	330.11	3.91	-8.09
CO[C@@H]1C[C@@]2(C(=O)N3CC4(CC4)CS3(=O)=O)C[C@@H]12	REAL250004942611	0	35	0.0	-13.86	291.97	2.72	-11.14
CC1(C)CCC(C(=O)N2CC3(CC3)CS2(=O)=O)CO1	REAL250004942612	0	40	0.0	-20.34	311.69	2.86	-17.48
CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CCCO1	REAL250004942613	0	37	0.0	-12.36	290.68	3.50	-8.86
COC1=CC=CC(CC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942614	0	36	0.0	-16.77	309.22	1.69	-15.08
O=C(C1C2C3CC1C(=O)C32)N1CC2(CC2)CS1(=O)=O	REAL250004942615	0	34	0.0	-14.15	278.54	3.86	-10.29
O=C(C1=CC=CN2N=NC=C12)N1CC2(CC2)CS1(=O)=O	REAL250004942616	0	32	0.0	-20.50	284.68	2.43	-18.07
O=C(CC1CC2(CC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942617	0	37	0.0	-11.40	303.87	5.21	-6.19
CC1=NN(C)C(CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942618	0	36	0.0	-16.16	305.76	2.84	-13.32
CCC(C)CC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942619	0	41	0.0	-10.75	315.33	4.95	-5.80
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)CC(F)(F)F	REAL250004942620	0	35	0.0	-12.37	296.26	4.09	-8.28
CC1(C)CC2(CC2C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942621	0	40	0.0	-12.05	321.96	5.50	-6.55
O=C(C1CCCC12CCC2)N1CC2(CC2)CS1(=O)=O	REAL250004942622	0	40	0.0	-11.32	307.57	5.19	-6.13
O=C([C@@H]1CC1(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004942623	0	27	0.0	-14.01	247.04	2.63	-11.38
CC1=NN=C2CC(C(=O)N3CC4(CC4)CS3(=O)=O)CN12	REAL250004942624	0	36	0.0	-17.74	295.88	4.31	-13.43
O=C([C@H]1CC1(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004942625	0	27	0.0	-13.46	245.58	2.68	-10.78
CC12CC(CC(=O)N3CC4(CC4)CS3(=O)=O)(C1)CO2	REAL250004942626	0	38	0.0	-13.52	306.21	2.93	-10.59
O=C(C1=CN=C2C=CC=CN12)N1CC2(CC2)CS1(=O)=O	REAL250004942627	0	33	0.0	-22.09	276.33	4.15	-17.94
O=C([C@@H]1C[C@@H]2CCCCC[C@H]12)N1CC2(CC2)CS1(=O)=O	REAL250004942628	0	43	0.0	-10.87	319.79	5.68	-5.19
C[C@@H]1C[C@@]2(C(=O)N3CC4(CC4)CS3(=O)=O)C[C@@H]12	REAL250004942629	0	34	0.0	-11.98	279.45	4.38	-7.60
O=C(CCC12CCC(CC1)C2)N1CC2(CC2)CS1(=O)=O	REAL250004942630	0	43	0.0	-10.97	332.13	6.04	-4.93
O=C(CC12CC(C1)C(=O)NC2)N1CC2(CC2)CS1(=O)=O	REAL250004942631	0	38	0.0	-15.76	306.47	1.26	-14.50
CC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1C#N	REAL250004942632	0	33	0.0	-14.18	286.25	2.82	-11.36
O=C([C@@H]1CCC(=O)O1)N1CC2(CC2)CS1(=O)=O	REAL250004942633	0	30	0.0	-17.38	254.95	3.19	-14.19
O=C(C(F)C1CCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942634	0	33	0.0	-12.38	273.26	3.76	-8.62
O=C(C(F)C1CCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004942635	0	34	0.0	-12.57	280.17	1.79	-10.78
CCC1(C)CCC(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942636	0	40	0.0	-13.95	310.36	4.47	-9.48
O=C(C1CC2(CCC2)CO1)N1CC2(CC2)CS1(=O)=O	REAL250004942637	0	38	0.0	-13.63	300.27	4.24	-9.39
O=C(C1CC2(CC(F)C2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942638	0	37	0.0	-13.21	303.26	5.03	-8.18
O=C(C1=CC2=CN=NN2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942639	0	32	0.0	-16.83	283.65	2.52	-14.31
O=C(N1CC2(CC2)CS1(=O)=O)C12CC(C1)OC2	REAL250004942640	0	32	0.0	-12.11	256.14	1.75	-10.36
O=C(CC1CC2(CCC2)CO1)N1CC2(CC2)CS1(=O)=O	REAL250004942641	0	41	0.0	-13.80	327.03	4.53	-9.27
O=C(C1=CC=C(CCF)C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942642	0	36	0.0	-14.91	300.50	5.40	-9.51
O=C(C1CC2=CSC=C2C1)N1CC2(CC2)CS1(=O)=O	REAL250004942643	0	34	0.0	-11.24	289.26	4.90	-6.34
CC1(C)CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942644	0	45	0.0	-10.69	322.04	5.39	-5.30
CC(C)[C@H]1CC[C@@H](C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942645	0	45	0.0	-10.75	331.39	5.90	-4.85
COC1=CN=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942646	0	32	0.0	-17.99	276.41	1.08	-16.91
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942647	0	33	0.0	-14.15	287.21	4.05	-10.10
CC1CC(=O)NCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942648	0	37	0.0	-14.15	298.13	0.73	-13.42
CC1(C)C(C)(C)C1(F)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942649	0	39	0.0	-12.88	306.61	4.69	-8.19
C[C@@H]1OCC[C@@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942650	0	34	0.0	-12.81	273.29	1.61	-11.20
CC1(C)CC(CC(=O)N2CC3(CC3)CS2(=O)=O)CO1	REAL250004942651	0	40	0.0	-12.59	319.28	3.28	-9.31
O=C(C1CCCCC(=O)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942652	0	38	0.0	-15.71	299.17	3.75	-11.96
COC1(C#N)CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942653	0	35	0.0	-12.53	298.02	2.16	-10.37
O=C(C1CCC2(CCC2)O1)N1CC2(CC2)CS1(=O)=O	REAL250004942654	0	38	0.0	-14.41	300.86	4.46	-9.95
CC1CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942655	0	42	0.0	-21.72	317.97	5.04	-16.68
O=C(C1=CC=C2CCC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942656	0	34	0.0	-16.57	278.57	5.18	-11.39
O=C([C@@H]1C[C@@H]1C(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004942657	0	30	0.0	-15.56	257.20	3.41	-12.15
O=C(C1=NC2=NC=CN2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942658	0	32	0.0	-25.81	278.16	6.27	-19.54
CC1=NNC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1Cl	REAL250004942659	0	30	0.0	-14.49	270.91	2.01	-12.48
CC1=C(Cl)C(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1	REAL250004942659	1	30	0.0	-17.25	274.47	2.06	-15.19
CC(C)(C#N)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942660	0	36	0.0	-14.34	299.58	3.83	-10.51
O=C(CC1CCC(=O)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942661	0	35	0.0	-14.93	289.65	3.51	-11.42
O=C(C1CC(C2CCC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942662	0	40	0.0	-10.85	316.92	5.81	-5.04
O=C(C1CCCC2(CCC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942663	0	43	0.0	-22.02	329.77	5.74	-16.28
O=C(C1=CC=CC2=C1COC2)N1CC2(CC2)CS1(=O)=O	REAL250004942664	0	35	0.0	-15.50	293.73	3.29	-12.21
CC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)CCS1	REAL250004942665	0	37	0.0	-11.12	303.86	4.67	-6.45
CC(C)(F)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942666	0	35	0.0	-12.54	289.10	3.84	-8.70
COC1CC(CCC(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942667	0	40	0.0	-12.87	326.76	3.54	-9.33
CCC1=C(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=NO1	REAL250004942668	0	35	0.0	-17.64	294.46	4.05	-13.59
O=C(CN1C=NC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942669	0	29	0.0	-18.26	258.56	3.57	-14.69
COCC(C)(O)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942670	0	37	0.0	-12.69	300.66	0.65	-12.04
CCC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CS1	REAL250004942671	0	33	0.0	-13.25	287.68	4.42	-8.83
CCCCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942673	0	38	0.0	-20.14	320.44	3.31	-16.83
CCCC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1C	REAL250004942674	0	39	0.0	-18.41	323.54	4.34	-14.07
CCCC1=NN(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942675	0	39	0.0	-14.80	316.27	3.78	-11.02
CC(C)CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NO1	REAL250004942676	0	38	0.0	-16.89	317.17	4.76	-12.13
CC1=C(C2CC2)ON=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942677	0	36	0.0	-17.50	305.05	4.85	-12.65
O=C(C(F)C1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942678	0	37	0.0	-12.71	297.96	2.61	-10.10
CC1(C)NC(=O)CC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942679	0	37	0.0	-13.60	295.32	0.72	-12.88
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1CC2(CC2)CS1(=O)=O	REAL250004942680	0	35	0.0	-15.22	286.15	0.90	-14.32
CC1CC(CC(=O)N2CC3(CC3)CS2(=O)=O)C(C)O1	REAL250004942681	0	40	0.0	-11.60	314.40	3.15	-8.45
O=C(C1=COC(Cl)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942682	0	27	0.0	-13.39	251.23	2.55	-10.84
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)SC(F)=C1	REAL250004942683	0	30	0.0	-11.96	266.08	4.13	-7.83
CC1(C)[C@H](C(=O)N2CC3(CC3)CS2(=O)=O)[C@@H]1C(F)F	REAL250004942684	0	36	0.0	-13.13	291.39	4.28	-8.85
O=C(C1=CC(C2CC2)=CC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942685	0	36	0.0	-15.39	301.00	5.47	-9.92
COC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)=N1	REAL250004942686	0	35	0.0	-14.88	298.59	-0.80	-15.68
CC(CC1=CC=NC=C1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942687	0	38	0.0	-22.39	317.27	4.04	-18.35
O=C(C1C2C3CC1CC32)N1CC2(CC2)CS1(=O)=O	REAL250004942688	0	35	0.0	-11.83	278.12	4.72	-7.11
O=C(C1CC(N2C=CN=C2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942689	0	37	0.0	-14.13	305.04	5.07	-9.06
O=C(C1CCCN2C=NN=C12)N1CC2(CC2)CS1(=O)=O	REAL250004942690	0	36	0.0	-23.43	296.02	4.63	-18.80
O=C(C=CC1CCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942691	0	34	0.0	-12.80	285.45	4.41	-8.39
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CN1C	REAL250004942692	0	34	0.0	-17.95	279.70	4.00	-13.95
CCC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(F)=C1	REAL250004942693	0	36	0.0	-15.75	306.48	5.48	-10.27
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942696	0	37	0.0	-13.35	311.16	6.06	-7.29
CC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942697	0	29	0.0	-15.75	256.14	0.66	-15.09
O=C([C@H]1C[C@H](N2C=NN=C2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942698	0	36	0.0	-17.13	300.17	5.78	-11.35
O=C(C1CCOCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942731	0	39	0.0	-20.95	301.58	3.13	-17.82
O=C(C1CC2CCC1C2)N1CCCN(C2CC2)S1(=O)=O	REAL250004942732	0	42	0.0	-19.43	312.21	5.77	-13.66
O=C(C1=CC=C(F)C=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942733	0	35	0.0	-17.65	291.70	5.17	-12.48
O=C(C1=CC=CN=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942734	0	34	0.0	-13.33	277.91	2.55	-10.78
O=C(C1=CC=CO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942735	0	32	0.0	-18.03	265.58	3.50	-14.53
O=C(C=CC1=CC=CO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942736	0	36	0.0	-13.64	300.34	3.96	-9.68
O=C(C1=CC=CC=C1F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942737	0	35	0.0	-13.16	291.36	4.44	-8.72
O=C(C1=CC=CC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942738	0	35	0.0	-19.13	281.72	5.05	-14.08
CC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942739	0	37	0.0	-8.75	285.94	3.67	-5.08
O=C(C1CCCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942740	0	41	0.0	-19.25	309.91	5.43	-13.82
CCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942741	0	40	0.0	-8.86	312.21	4.63	-4.23
O=C(C1=CSC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942742	0	32	0.0	-10.88	275.09	3.42	-7.46
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=CO1	REAL250004942743	0	35	0.0	-12.51	287.20	3.28	-9.23
O=C(CC1C=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942744	0	39	0.0	-9.33	303.30	4.84	-4.49
O=C(C1=COC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942745	0	32	0.0	-21.17	265.38	3.21	-17.96
O=C(C1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942746	0	35	0.0	-9.23	271.19	3.63	-5.60
O=C(C1CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942747	0	38	0.0	-9.03	287.10	4.19	-4.84
CC1=CC=CC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942748	0	38	0.0	-11.92	302.07	5.01	-6.91
O=C(C1=CC=CC(F)=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942749	0	35	0.0	-19.91	291.13	5.18	-14.73
O=C(C1=CC=CS1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942750	0	32	0.0	-17.98	274.06	4.07	-13.91
CC(C)(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942751	0	40	0.0	-8.29	300.91	4.18	-4.11
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=NN1C	REAL250004942752	0	38	0.0	-19.05	303.01	3.25	-15.80
CC1=CC=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942753	0	37	0.0	-17.93	300.18	4.79	-13.14
CC1=CC=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942754	0	38	0.0	-11.96	306.28	5.04	-6.92
CCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942755	0	35	0.0	-11.32	282.29	2.66	-8.66
CC(C)=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942756	0	35	0.0	-10.05	276.72	3.49	-6.56
CC(C)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942757	0	40	0.0	-8.84	308.28	4.37	-4.47
CN1C=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=N1	REAL250004942758	0	35	0.0	-19.57	286.91	2.84	-16.73
O=C(C1CC=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942759	0	39	0.0	-18.17	303.06	5.47	-12.70
CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C(C)O1	REAL250004942760	0	38	0.0	-17.91	305.39	4.74	-13.17
N#CCSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942761	0	33	0.0	-14.91	291.59	3.41	-11.50
CN1C=CC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942762	0	36	0.0	-13.37	286.84	3.91	-9.46
COC(=O)NCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942763	0	36	0.0	-12.62	297.21	-0.67	-13.29
CSC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942764	0	35	0.0	-10.90	285.79	3.47	-7.43
CCSCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942765	0	38	0.0	-9.68	313.92	4.43	-5.25
CCC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004942766	0	38	0.0	-16.65	308.59	5.02	-11.63
CCC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=NN1	REAL250004942767	0	38	0.0	-18.24	307.19	3.47	-14.77
CCC1=NNC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942767	1	38	0.0	-16.59	306.95	3.30	-13.29
O=C(C1COCCO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942768	0	37	0.0	-12.15	286.08	1.65	-10.50
CC(F)(F)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942769	0	37	0.0	-10.75	301.83	3.99	-6.76
COCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942770	0	38	0.0	-10.44	302.89	2.14	-8.30
CCOCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942771	0	41	0.0	-10.33	324.74	3.11	-7.22
CC(C)OCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942772	0	41	0.0	-9.91	323.51	3.09	-6.82
CC1=CNC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942773	0	36	0.0	-23.20	288.58	3.61	-19.59
O=C(COCC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942774	0	39	0.0	-11.32	313.94	4.25	-7.07
CC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=C1	REAL250004942775	0	38	0.0	-18.33	306.91	5.77	-12.56
O=C(CC1CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942776	0	41	0.0	-8.72	310.97	4.95	-3.77
CC1CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942777	0	35	0.0	-9.41	280.08	3.69	-5.72
CCC(CC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942778	0	40	0.0	-9.02	298.80	4.23	-4.79
CCCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942779	0	43	0.0	-8.80	333.71	5.41	-3.39
CC(=O)NCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942780	0	38	0.0	-15.83	308.53	0.62	-15.21
O=C(CC1CCCO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942781	0	39	0.0	-11.30	303.00	3.26	-8.04
CCOC1CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942782	0	39	0.0	-12.05	312.00	4.08	-7.97
CC1=NC=NC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942783	0	36	0.0	-12.02	292.21	2.91	-9.11
CC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004942784	0	35	0.0	-17.25	287.10	4.24	-13.01
C=CCSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942785	0	36	0.0	-10.61	305.05	4.23	-6.38
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)OC=C1	REAL250004942786	0	35	0.0	-17.85	283.20	4.02	-13.83
CC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N1C	REAL250004942787	0	39	0.0	-13.38	305.82	4.37	-9.01
O=C(CCC1=CC=CO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942788	0	38	0.0	-11.19	309.87	4.21	-6.98
O=C(CCN1C=CC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942789	0	38	0.0	-13.05	310.09	3.28	-9.77
CC(=O)N(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942790	0	38	0.0	-16.29	305.30	2.29	-14.00
CC(C)SCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942791	0	38	0.0	-10.43	310.51	4.30	-6.13
CSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942792	0	32	0.0	-10.68	270.78	2.78	-7.90
CCC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942793	0	37	0.0	-18.93	286.58	4.24	-14.69
CSCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942794	0	35	0.0	-9.77	292.45	3.54	-6.23
CCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942795	0	37	0.0	-8.93	290.71	3.85	-5.08
O=C(CC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942796	0	35	0.0	-9.13	277.81	3.87	-5.26
CCCSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942797	0	38	0.0	-10.34	313.74	4.47	-5.87
CC(=CC(=O)N1CCCN(C2CC2)S1(=O)=O)C1CC1	REAL250004942798	0	39	0.0	-10.01	304.61	4.95	-5.06
O=C(C=C1CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942799	0	39	0.0	-10.19	302.16	4.86	-5.33
COC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942800	0	35	0.0	-22.45	278.43	2.61	-19.84
CC1=NN(C)C(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942801	0	38	0.0	-12.59	304.39	2.77	-9.82
CCOC(CC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942802	0	41	0.0	-10.93	312.56	3.89	-7.04
CCCC(C)=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942803	0	41	0.0	-9.63	319.70	5.06	-4.57
CS(=O)(=O)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942804	0	34	0.0	-20.21	289.25	-0.66	-20.87
COC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942805	0	35	0.0	-22.45	278.43	2.61	-19.84
CC(CC(=O)N1CCCN(C2CC2)S1(=O)=O)C1CC1	REAL250004942806	0	41	0.0	-8.67	315.74	5.14	-3.53
CC(C)OCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942807	0	38	0.0	-11.27	302.56	3.40	-7.87
C=CCCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942808	0	39	0.0	-11.05	316.60	4.03	-7.02
O=C(C1CNC(=O)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942809	0	36	0.0	-22.68	287.26	0.51	-22.17
CCCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942810	0	38	0.0	-11.08	303.79	3.46	-7.62
COCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942811	0	41	0.0	-10.00	324.39	2.92	-7.08
CN1N=CC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942812	0	35	0.0	-11.78	279.37	2.20	-9.58
CN1C=C(CC(=O)N2CCCN(C3CC3)S2(=O)=O)C=N1	REAL250004942813	0	38	0.0	-14.26	310.50	3.08	-11.18
COC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942814	0	38	0.0	-10.40	300.53	2.90	-7.50
CCCC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942815	0	43	0.0	-8.58	325.67	5.09	-3.49
O=C(C1CCCOC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942816	0	39	0.0	-10.40	293.92	2.31	-8.09
O=C(C1=CSC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942817	0	31	0.0	-18.43	268.50	2.99	-15.44
CCC=C(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942818	0	38	0.0	-19.36	292.77	4.73	-14.63
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N=CO1	REAL250004942819	0	34	0.0	-17.35	278.10	1.74	-15.61
O=C(C1=COC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942820	0	31	0.0	-18.16	259.85	1.01	-17.15
O=C(CC1=CCCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942821	0	42	0.0	-9.51	323.58	5.52	-3.99
COCC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942822	0	38	0.0	-9.63	294.13	1.91	-7.72
C=CCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942823	0	36	0.0	-11.43	295.19	3.24	-8.19
CC1=NN(C)C=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942824	0	38	0.0	-22.34	305.71	3.40	-18.94
CCN1C=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=N1	REAL250004942825	0	38	0.0	-19.27	308.47	3.72	-15.55
CCCCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942826	0	41	0.0	-11.03	325.29	4.24	-6.79
C=CCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942827	0	35	0.0	-8.97	282.02	3.63	-5.34
O=C(CCC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942828	0	38	0.0	-8.96	300.83	4.64	-4.32
CC(C)C(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942829	0	40	0.0	-18.93	305.08	4.78	-14.15
CCCC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942830	0	40	0.0	-8.95	300.92	4.19	-4.76
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N=NN1C	REAL250004942831	0	37	0.0	-16.99	297.70	2.44	-14.55
CC(C)(C)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942832	0	43	0.0	-8.70	324.45	4.77	-3.93
O=C(C1CC=CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942833	0	36	0.0	-9.20	278.22	4.09	-5.11
O=C(CC1CCOC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942834	0	39	0.0	-10.21	301.16	2.37	-7.84
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)C1=CC=CO1	REAL250004942835	0	38	0.0	-23.91	306.90	5.03	-18.88
O=C(CC1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942836	0	38	0.0	-8.94	295.61	4.38	-4.56
CCC(C)(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942837	0	43	0.0	-8.21	315.13	4.67	-3.54
CCC=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942838	0	35	0.0	-10.08	281.88	3.57	-6.51
CC1=CC(C)=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004942839	0	38	0.0	-17.14	305.30	4.90	-12.24
O=C(CCC1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942840	0	41	0.0	-8.84	317.42	5.16	-3.68
O=C(C1=COCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942841	0	34	0.0	-19.95	270.40	2.68	-17.27
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)C1CC1	REAL250004942842	0	38	0.0	-9.03	289.85	4.28	-4.75
O=C(CCC1=COC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942843	0	38	0.0	-11.36	309.84	4.05	-7.31
CC1=CC=CN=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942844	0	37	0.0	-16.06	301.31	3.14	-12.92
CCOCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942845	0	38	0.0	-9.86	303.24	2.34	-7.52
C=CCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942846	0	38	0.0	-9.02	303.52	4.41	-4.61
O=C(C1CC12CCCC2)N1CCCN(C2CC2)S1(=O)=O	REAL250004942847	0	42	0.0	-9.32	320.95	5.52	-3.80
O=C(C1CC(F)(F)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942848	0	35	0.0	-9.12	283.62	3.85	-5.27
O=C(C1=CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942849	0	36	0.0	-10.24	286.60	4.02	-6.22
CN1C=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942850	0	36	0.0	-14.20	292.76	4.11	-10.09
O=C(C=C1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942851	0	36	0.0	-10.71	285.99	4.27	-6.44
COCC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942852	0	41	0.0	-9.86	318.88	2.78	-7.08
O=C(CC1=CC=CN=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942853	0	37	0.0	-12.30	302.53	3.51	-8.79
CCC1(C)CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942854	0	41	0.0	-9.18	312.10	4.88	-4.30
CC=C(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942855	0	35	0.0	-19.47	274.31	4.04	-15.43
O=C(C1CC12CCC2)N1CCCN(C2CC2)S1(=O)=O	REAL250004942856	0	39	0.0	-9.52	305.03	4.96	-4.56
CCC(CC)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942857	0	43	0.0	-8.64	322.10	4.94	-3.70
O=C(C1=CN=CC(F)=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942858	0	34	0.0	-10.67	284.33	2.60	-8.07
CCC(=CC(=O)N1CCCN(C2CC2)S1(=O)=O)CC	REAL250004942859	0	41	0.0	-9.43	316.11	4.98	-4.45
CC1=CN=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942860	0	37	0.0	-13.11	299.34	3.18	-9.93
CC1CCC(=CC(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004942861	0	42	0.0	-9.77	321.86	5.44	-4.33
O=C(C1CCSC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942862	0	36	0.0	-9.84	285.73	3.90	-5.94
O=C(CCC1=NN=CN1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942863	0	37	0.0	-17.50	303.11	3.50	-14.00
O=C(CCC1=NNC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942863	1	37	0.0	-15.62	303.71	3.12	-12.50
CC1CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004942864	0	38	0.0	-8.92	290.94	4.23	-4.69
CC1=C(C)OC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942865	0	38	0.0	-17.33	306.72	4.85	-12.48
C=CCC(CC=C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942866	0	42	0.0	-9.34	325.13	5.34	-4.00
CSC=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942867	0	33	0.0	-11.13	282.93	3.08	-8.05
CC1(C)C[C@@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942868	0	38	0.0	-9.15	294.29	4.25	-4.90
CC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N=C1	REAL250004942869	0	37	0.0	-17.85	300.02	4.80	-13.05
CC1=CC=C(CC(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004942870	0	38	0.0	-12.39	309.62	4.27	-8.12
O=C(CC1=CC=CO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942871	0	35	0.0	-12.23	288.46	3.43	-8.80
CSC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942872	0	38	0.0	-10.54	308.27	4.11	-6.43
CCC(SC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942873	0	38	0.0	-9.47	304.80	4.06	-5.41
O=C(C1CCCCO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942874	0	39	0.0	-22.75	299.66	3.87	-18.88
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)CCC1	REAL250004942875	0	39	0.0	-18.52	297.93	5.27	-13.25
CCC(C)OCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942876	0	41	0.0	-11.14	323.33	4.21	-6.93
CC1(C)CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942877	0	38	0.0	-9.13	294.28	4.25	-4.88
CC1CCCC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942878	0	41	0.0	-8.86	301.21	4.90	-3.96
CC(C)(C)OCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942879	0	41	0.0	-11.29	316.60	3.79	-7.50
C#CCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942880	0	39	0.0	-10.20	317.99	5.15	-5.05
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)OC=N1	REAL250004942881	0	34	0.0	-18.20	277.88	0.69	-17.51
CC1=NC(C)=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004942882	0	37	0.0	-17.50	300.73	1.41	-16.09
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)=C1CCCC1	REAL250004942883	0	42	0.0	-10.36	320.36	5.37	-4.99
C#CCOCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942884	0	37	0.0	-11.61	309.03	2.89	-8.72
CC1CCC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004942885	0	41	0.0	-19.58	312.64	5.54	-14.04
O=C(C1=CC=[N+]([O-])C=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942886	0	35	0.0	-27.81	292.19	3.71	-24.10
O=C(C1=CN=CN=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942887	0	33	0.0	-11.60	273.56	2.30	-9.30
O=C(C1=CCOCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942888	0	37	0.0	-17.96	296.07	3.06	-14.90
CC#CCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942889	0	39	0.0	-11.16	318.32	5.33	-5.83
O=C(C1C=CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942890	0	39	0.0	-9.95	293.86	4.64	-5.31
CC(=O)NCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942891	0	35	0.0	-14.29	286.40	-0.09	-14.38
C#CCCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942892	0	42	0.0	-10.58	339.49	5.93	-4.65
COC(C)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942893	0	41	0.0	-10.28	322.43	2.92	-7.36
CCC(C)C(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942894	0	43	0.0	-19.09	323.24	5.40	-13.69
C#CCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942895	0	36	0.0	-10.51	296.50	4.37	-6.14
CC1(CC(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004942896	0	38	0.0	-8.93	297.74	4.35	-4.58
CCC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942897	0	40	0.0	-8.61	304.17	4.33	-4.28
C[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942898	0	35	0.0	-9.53	280.46	3.68	-5.85
O=C(C=CC1=CC=CN1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942899	0	37	0.0	-11.93	302.81	3.68	-8.25
CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=CO1	REAL250004942900	0	35	0.0	-19.88	288.08	4.11	-15.77
O=C(CC1=NNC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942901	0	35	0.0	-15.06	286.81	1.74	-13.32
O=C(CC1=CC=NN1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942901	1	35	0.0	-12.41	287.60	1.62	-10.79
CC1CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)CO1	REAL250004942902	0	39	0.0	-18.90	304.31	3.08	-15.82
CC(C)C(F)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942903	0	37	0.0	-9.97	289.19	3.71	-6.26
CCN1N=CC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942904	0	38	0.0	-11.60	299.45	3.00	-8.60
O=C(C1=CCCCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942905	0	42	0.0	-9.92	319.24	5.10	-4.82
O=C(CC1=COC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942906	0	35	0.0	-11.85	288.43	3.25	-8.60
O=C(CCN1C=CN=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942907	0	37	0.0	-15.82	303.89	2.05	-13.77
O=C(N1CCCN(C2CC2)S1(=O)=O)C1(F)CCCC1	REAL250004942908	0	38	0.0	-15.29	293.96	4.79	-10.50
CCC1=NC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=CO1	REAL250004942909	0	37	0.0	-16.57	303.68	2.49	-14.08
C[C@H]1C[C@@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942910	0	35	0.0	-9.52	279.07	3.70	-5.82
O=C(CC1C=CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942911	0	42	0.0	-9.27	319.01	5.49	-3.78
CC(=O)CCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942912	0	39	0.0	-14.76	313.80	3.77	-10.99
O=C(C1=CC=NC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942913	0	33	0.0	-16.08	273.59	4.05	-12.03
O=C(C1CCC(F)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942914	0	38	0.0	-21.98	298.55	5.00	-16.98
O=C([C@H]1C[C@@H]1C(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942915	0	35	0.0	-11.75	290.22	3.93	-7.82
CCCCC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942916	0	43	0.0	-8.84	322.41	4.98	-3.86
CN1N=NC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942917	0	34	0.0	-13.31	274.45	0.66	-12.65
COC(C)(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942918	0	41	0.0	-10.62	309.97	3.45	-7.17
O=C(C1=NC=CS1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942919	0	31	0.0	-16.22	269.50	3.18	-13.04
CC(C)(C#N)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942920	0	38	0.0	-10.39	300.19	3.80	-6.59
CCC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=CO1	REAL250004942921	0	38	0.0	-18.24	304.99	4.70	-13.54
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=CN1C	REAL250004942922	0	39	0.0	-20.21	307.28	5.17	-15.04
O=C(CCC(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942923	0	34	0.0	-10.46	281.86	3.34	-7.12
CC=C(CC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942924	0	38	0.0	-10.07	300.95	4.10	-5.97
O=C(CC1OCCO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942925	0	37	0.0	-11.85	294.01	1.79	-10.06
CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=CC=N1	REAL250004942926	0	37	0.0	-11.94	301.39	3.23	-8.71
O=C(C[C@H]1CCOC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942927	0	39	0.0	-10.04	301.85	2.37	-7.67
CCC(C)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942928	0	43	0.0	-8.79	326.51	5.02	-3.77
CC1(C)CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004942929	0	41	0.0	-9.07	305.88	4.43	-4.64
CC1=COC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1C	REAL250004942930	0	38	0.0	-17.54	304.78	4.77	-12.77
O=C(COC(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942931	0	32	0.0	-12.22	272.02	2.06	-10.16
CN1N=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942932	0	34	0.0	-17.44	281.88	1.88	-15.56
O=C(CC1CCC2CC21)N1CCCN(C2CC2)S1(=O)=O	REAL250004942933	0	42	0.0	-8.64	318.41	5.63	-3.01
CC[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942934	0	38	0.0	-9.49	301.22	4.45	-5.04
O=C(C1CC1(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942935	0	32	0.0	-10.95	271.45	3.15	-7.80
CC(C)CCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942936	0	43	0.0	-8.77	329.78	5.14	-3.63
O=C(C1=NSC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942937	0	31	0.0	-16.72	267.84	3.23	-13.49
C#CCOC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942938	0	37	0.0	-12.79	301.78	3.80	-8.99
CCC(C)=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942939	0	38	0.0	-9.70	298.20	4.28	-5.42
O=C(CSC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942940	0	36	0.0	-10.61	302.80	4.50	-6.11
O=C([C@H]1C[C@@H]1C1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942941	0	39	0.0	-9.44	312.77	5.26	-4.18
CCN1N=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942942	0	37	0.0	-16.92	303.69	2.72	-14.20
CCC1CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942943	0	38	0.0	-9.07	297.19	4.40	-4.67
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)C(C)(F)F	REAL250004942944	0	37	0.0	-12.05	288.85	3.58	-8.47
CCN1N=NC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942945	0	37	0.0	-12.99	294.12	1.49	-11.50
N#CCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942946	0	35	0.0	-14.36	290.07	3.59	-10.77
N#CC1(CC(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004942947	0	36	0.0	-15.27	294.94	3.94	-11.33
CCCC(OC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942948	0	41	0.0	-21.25	321.12	4.20	-17.05
CN1C=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942949	0	35	0.0	-20.54	286.96	3.53	-17.01
CCC[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942950	0	41	0.0	-9.19	322.30	5.26	-3.93
O=C(C1=CN=CS1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942951	0	31	0.0	-18.88	268.15	2.24	-16.64
CC1=NC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C(C)O1	REAL250004942952	0	37	0.0	-16.44	300.62	2.44	-14.00
O=C(CCCC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942953	0	41	0.0	-8.97	322.30	5.42	-3.55
CC1CC1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942954	0	38	0.0	-9.14	300.03	4.52	-4.62
CN1C=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N=N1	REAL250004942955	0	34	0.0	-17.70	282.32	2.05	-15.65
CN1C=NC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942956	0	35	0.0	-15.46	279.59	3.39	-12.07
O=C(N1CCCN(C2CC2)S1(=O)=O)C1(F)CCOC1	REAL250004942957	0	36	0.0	-10.60	279.88	1.87	-8.73
O=C(N1CCCN(C2CC2)S1(=O)=O)C1(CCF)CC1	REAL250004942958	0	38	0.0	-10.20	298.47	4.36	-5.84
N#CCCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942959	0	41	0.0	-14.85	333.06	5.15	-9.70
CC1CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004942960	0	42	0.0	-9.72	323.68	5.19	-4.53
CC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N=N1	REAL250004942961	0	36	0.0	-16.82	295.26	3.39	-13.43
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)C1CCC1	REAL250004942962	0	41	0.0	-8.85	307.17	4.78	-4.07
CC1=CN(C)N=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942963	0	38	0.0	-20.22	305.28	4.12	-16.10
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N(C)N=C1	REAL250004942964	0	38	0.0	-13.40	310.24	2.86	-10.54
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCCN(C2CC2)S1(=O)=O	REAL250004942965	0	34	0.0	-11.02	286.87	3.40	-7.62
O=C(C1CC2C=CC1C2)N1CCCN(C2CC2)S1(=O)=O	REAL250004942966	0	40	0.0	-9.17	302.39	5.05	-4.12
O=C(C1CCC2CC2C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942967	0	42	0.0	-18.73	318.43	6.15	-12.58
O=C(C1CC12CC2)N1CCCN(C2CC2)S1(=O)=O	REAL250004942968	0	36	0.0	-9.96	290.13	4.49	-5.47
O=C(C(F)=C1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942969	0	36	0.0	-14.76	290.73	5.07	-9.69
O=C(C1CC2(CCC2)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942970	0	42	0.0	-8.62	318.38	5.57	-3.05
CCN1C=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942971	0	38	0.0	-20.00	308.27	4.39	-15.61
O=C(N1CCCN(C2CC2)S1(=O)=O)C1(F)CC1	REAL250004942972	0	32	0.0	-11.39	261.51	3.17	-8.22
O=C(C=CC1CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942973	0	42	0.0	-9.85	327.05	5.56	-4.29
O=C(C1CCC(=O)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942974	0	37	0.0	-11.92	289.11	3.26	-8.66
CN1C=CC(CC(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942975	0	38	0.0	-16.10	309.76	3.06	-13.04
N#CCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942976	0	38	0.0	-13.91	311.57	4.37	-9.54
O=C([C@@H]1C[C@H]1C1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942977	0	42	0.0	-9.21	328.12	5.83	-3.38
O=C(N1CCCN(C2CC2)S1(=O)=O)[C@]12C[C@H]1COC2	REAL250004942978	0	37	0.0	-21.14	292.22	2.90	-18.24
O=C(C1CC2CC2C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942979	0	39	0.0	-9.05	295.85	4.93	-4.12
O=C(C1CCCC2CC21)N1CCCN(C2CC2)S1(=O)=O	REAL250004942980	0	42	0.0	-20.17	316.92	6.02	-14.15
CC1=C(CC(=O)N2CCCN(C3CC3)S2(=O)=O)OC=C1	REAL250004942981	0	38	0.0	-12.54	308.10	4.04	-8.50
CC1(C)CCC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942982	0	41	0.0	-8.58	306.46	4.74	-3.84
O=C(COCC(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942983	0	35	0.0	-15.69	295.29	2.97	-12.72
CCCC=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942984	0	38	0.0	-9.91	303.38	4.35	-5.56
O=C(C1=NC=CC=C1F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942985	0	34	0.0	-22.26	283.15	4.27	-17.99
CC1=COC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942986	0	35	0.0	-20.45	288.45	3.96	-16.49
COCC(OC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942987	0	39	0.0	-20.44	312.61	1.91	-18.53
COC1CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004942988	0	39	0.0	-10.36	305.82	2.54	-7.82
CC(CF)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942989	0	34	0.0	-8.87	267.09	2.92	-5.95
O=C([C@@H]1COC(=O)N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942990	0	34	0.0	-13.93	275.55	-1.04	-14.97
CC1=CN=CN1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942991	0	38	0.0	-14.01	309.62	4.79	-9.22
O=C([C@H]1[C@@H]2COC[C@@H]21)N1CCCN(C2CC2)S1(=O)=O	REAL250004942992	0	37	0.0	-11.10	293.96	2.38	-8.72
O=C([C@H]1C[C@H]2C[C@H]2C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942993	0	39	0.0	-19.14	301.06	5.61	-13.53
O=C(C1CC2(CC2)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942994	0	39	0.0	-9.14	303.54	5.02	-4.12
CC1=CC=NN1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942995	0	38	0.0	-14.55	309.68	3.12	-11.43
CC1=NOC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942996	0	34	0.0	-19.70	283.34	3.35	-16.35
CCC1=NOC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942997	0	37	0.0	-19.51	304.82	4.10	-15.41
O=C([C@H]1CCC(=O)O1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942998	0	35	0.0	-14.66	281.45	3.68	-10.98
O=C(C1CC(C2CC2)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942999	0	42	0.0	-9.23	323.69	5.74	-3.49
CC1C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1C1CC1	REAL250004943000	0	42	0.0	-9.03	322.19	5.63	-3.40
O=C(C1CCCC12CC2)N1CCCN(C2CC2)S1(=O)=O	REAL250004943001	0	42	0.0	-9.12	316.57	5.43	-3.69
O=C(C1=CC=CN=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943002	0	33	0.0	-17.41	273.26	2.71	-14.70
COCC=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943003	0	36	0.0	-11.06	294.15	1.84	-9.22
N#CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=CO1	REAL250004943004	0	33	0.0	-12.33	287.20	2.97	-9.36
CC1=CON=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943005	0	34	0.0	-17.06	278.44	3.61	-13.45
CC1CC1C1CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943006	0	42	0.0	-9.34	327.93	5.71	-3.63
CN1N=NC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004943007	0	33	0.0	-17.98	277.22	1.39	-16.59
CC1=NC=C(CC(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004943008	0	37	0.0	-13.89	305.12	0.90	-12.99
CC1=COC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004943009	0	35	0.0	-17.80	288.22	4.18	-13.62
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)NC=N1	REAL250004943010	0	35	0.0	-21.03	281.78	3.73	-17.30
CCCC(CC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943011	0	43	0.0	-9.01	320.30	4.99	-4.02
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O=C(C1CCC=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943013	0	42	0.0	-8.86	313.11	5.30	-3.56
O=C(C[C@@H]1C[C@H]1C1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943014	0	42	0.0	-9.00	331.48	6.13	-2.87
C=CC(C)(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943015	0	41	0.0	-8.28	309.57	4.58	-3.70
O=C(COC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943016	0	36	0.0	-11.74	292.63	3.45	-8.29
CC1COC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004943017	0	39	0.0	-23.47	302.43	3.76	-19.71
C=C1CCC(C(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004943018	0	42	0.0	-19.18	323.26	5.95	-13.23
C[C@@H]1CC=CC[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943019	0	42	0.0	-9.21	315.34	5.31	-3.90
C#CCSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943020	0	34	0.0	-12.05	298.02	4.19	-7.86
O=C(C1=NC=CC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943021	0	33	0.0	-22.42	275.41	3.16	-19.26
O=C(C1C2CCC(=O)C21)N1CCCN(C2CC2)S1(=O)=O	REAL250004943022	0	38	0.0	-14.09	303.89	3.97	-10.12
O=C(CC1=CON=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943023	0	34	0.0	-12.60	282.67	2.70	-9.90
O=C(CC1CC=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943024	0	42	0.0	-8.85	318.91	5.50	-3.35
CC1=CC(CC(=O)N2CCCN(C3CC3)S2(=O)=O)=NO1	REAL250004943025	0	37	0.0	-14.92	303.88	3.49	-11.43
CC1=NOC(CC(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004943026	0	37	0.0	-13.25	304.63	3.49	-9.76
C=CC(CC)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943027	0	41	0.0	-8.61	319.26	4.89	-3.72
O=C(C1=CC=C(F)O1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943028	0	32	0.0	-14.02	271.79	3.48	-10.54
CN1C=C(CC(=O)N2CCCN(C3CC3)S2(=O)=O)N=N1	REAL250004943029	0	37	0.0	-19.31	303.74	1.85	-17.46
CNC(=O)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943030	0	38	0.0	-15.08	307.33	0.62	-14.46
O=C(C1CC2CCCC21)N1CCCN(C2CC2)S1(=O)=O	REAL250004943031	0	42	0.0	-8.86	312.33	5.15	-3.71
CC1(CCC(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004943032	0	41	0.0	-8.82	317.18	5.01	-3.81
O=C(C1CCC1F)N1CCCN(C2CC2)S1(=O)=O	REAL250004943033	0	35	0.0	-11.02	274.86	3.80	-7.22
CC1=NOC=C1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943034	0	37	0.0	-13.03	303.83	3.26	-9.77
COC1(CC(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004943035	0	39	0.0	-11.05	309.76	3.33	-7.72
O=C([C@@H]1C[C@H]1CF)N1CCCN(C2CC2)S1(=O)=O	REAL250004943036	0	35	0.0	-10.36	285.99	3.85	-6.51
O=C(C1CC=CCO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943037	0	37	0.0	-11.78	287.66	3.50	-8.28
O=C(CC1CC(F)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943038	0	38	0.0	-10.88	301.49	4.48	-6.40
C=C(C)CCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943039	0	41	0.0	-9.17	325.17	5.09	-4.08
N#C[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943040	0	33	0.0	-12.20	279.51	3.43	-8.77
O=C(CCC[N+](=O)[O-])N1CCCN(C2CC2)S1(=O)=O	REAL250004943041	0	36	0.0	-12.90	298.30	3.48	-9.42
N#C[C@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943042	0	33	0.0	-15.53	275.34	3.30	-12.23
C=C(C)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943043	0	38	0.0	-9.04	303.64	4.30	-4.74
CCC(C(=O)N1CCCN(C2CC2)S1(=O)=O)C(C)C	REAL250004943044	0	43	0.0	-9.00	315.17	4.89	-4.11
CC(=CC(=O)N1CCCN(C2CC2)S1(=O)=O)C(C)C	REAL250004943045	0	41	0.0	-9.70	315.03	4.77	-4.93
O=C(CCC1=CON=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943046	0	37	0.0	-12.36	304.08	3.50	-8.86
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)=C1CC1	REAL250004943047	0	36	0.0	-10.98	290.39	4.47	-6.51
CCC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)OC=N1	REAL250004943048	0	37	0.0	-18.03	299.54	1.43	-16.60
O=C(C1CC(F)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943049	0	35	0.0	-8.92	276.76	3.76	-5.16
CCC(F)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943050	0	34	0.0	-9.60	273.76	3.18	-6.42
CCC1=CNC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943051	0	39	0.0	-13.29	313.51	3.74	-9.55
CN1N=CC=C1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943052	0	38	0.0	-13.46	307.97	2.81	-10.65
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)CCO1	REAL250004943053	0	37	0.0	-19.69	287.93	3.33	-16.36
CCN1C=CC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943054	0	39	0.0	-13.22	303.05	4.67	-8.55
NC(=O)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943055	0	35	0.0	-14.88	285.40	-0.86	-15.74
O=C(C1CC1F)N1CCCN(C2CC2)S1(=O)=O	REAL250004943056	0	32	0.0	-11.39	264.64	3.06	-8.33
O=C(CN1N=CN=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943057	0	33	0.0	-14.02	278.01	1.40	-12.62
CC(C)=CCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943058	0	41	0.0	-9.10	320.67	5.04	-4.06
O=C(C=CC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943059	0	36	0.0	-10.23	292.78	4.38	-5.85
O=C(C(F)CC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943060	0	38	0.0	-9.65	305.66	4.73	-4.92
O=C(C1COC(=O)N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943061	0	34	0.0	-14.32	276.27	-1.04	-15.36
O=C([C@H]1COC(=O)N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943062	0	34	0.0	-14.35	274.93	-0.97	-15.32
CC(=CC1CC1)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943063	0	39	0.0	-10.08	310.72	4.94	-5.14
O=C(CCOC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943064	0	39	0.0	-10.20	313.58	3.13	-7.07
N#C[C@@]1(O)C[C@H](C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004943065	0	37	0.0	-11.77	304.37	0.41	-11.36
CCSC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943066	0	38	0.0	-21.79	310.15	4.90	-16.89
CC(CC(=O)N1CCCN(C2CC2)S1(=O)=O)C(F)F	REAL250004943067	0	37	0.0	-10.15	297.35	3.88	-6.27
C[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943068	0	35	0.0	-9.53	280.46	3.68	-5.85
CCN1C=NC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004943069	0	37	0.0	-23.95	302.76	5.30	-18.65
CC(C)CC(F)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943070	0	40	0.0	-9.24	310.70	4.43	-4.81
C=C(Cl)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943071	0	35	0.0	-9.36	299.05	4.16	-5.20
CCC(CC(=O)N1CCCN(C2CC2)S1(=O)=O)OC	REAL250004943072	0	41	0.0	-9.79	316.14	3.63	-6.16
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943073	0	41	0.0	-9.46	320.35	5.00	-4.46
O=C([C@@H]1CC=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943074	0	39	0.0	-9.32	295.05	4.63	-4.69
O=C(CC1CC(=O)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943075	0	37	0.0	-12.27	298.34	3.45	-8.82
O=C(CC1=CN=CN=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943076	0	36	0.0	-12.21	297.34	3.30	-8.91
CC1(F)CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004943077	0	38	0.0	-9.82	298.02	4.37	-5.45
CCSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943078	0	35	0.0	-10.64	292.24	3.67	-6.97
CC1CCC(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004943079	0	39	0.0	-23.44	304.24	3.93	-19.51
O=C(C[C@@H]1CC=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943080	0	42	0.0	-9.01	319.54	5.49	-3.52
CC1=CCC(C(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004943081	0	42	0.0	-17.89	319.22	5.94	-11.95
O=C(CC12CC(C1)C2)N1CCCN(C2CC2)S1(=O)=O	REAL250004943082	0	39	0.0	-9.27	301.50	5.01	-4.26
CCC=CC=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943083	0	39	0.0	-10.46	317.06	5.00	-5.46
O=C(CC1CC=CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943084	0	39	0.0	-9.13	303.76	4.83	-4.30
O=C(CCCCCF)N1CCCN(C2CC2)S1(=O)=O	REAL250004943085	0	40	0.0	-10.34	318.79	4.77	-5.57
O=C(C1CC(=O)CO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943086	0	35	0.0	-23.47	285.29	2.20	-21.27
CN1N=NC=C1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943087	0	37	0.0	-15.45	302.08	1.61	-13.84
O=C(N1CCCN(C2CC2)S1(=O)=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004943088	0	36	0.0	-11.06	290.07	4.29	-6.77
O=C(CC1CC2CC2C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943089	0	42	0.0	-8.86	321.24	5.69	-3.17
O=C(C1=CCCOC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943090	0	37	0.0	-18.74	288.52	2.92	-15.82
O=C(C1COC(=O)O1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943091	0	33	0.0	-32.03	275.74	3.06	-28.97
CO[C@H](C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943092	0	35	0.0	-22.39	277.90	2.63	-19.76
O=C([C@@H]1CC[C@@H]2C[C@@H]21)N1CCCN(C2CC2)S1(=O)=O	REAL250004943093	0	39	0.0	-9.07	294.21	4.83	-4.24
CC1=CC=NC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004943094	0	37	0.0	-18.20	300.77	4.84	-13.36
CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=NN1C	REAL250004943095	0	38	0.0	-20.19	306.77	3.98	-16.21
O=C(CC1CC2(CC2)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943096	0	42	0.0	-9.04	327.88	5.77	-3.27
O=C([C@@H]1CC1(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004943097	0	32	0.0	-10.82	270.62	3.17	-7.65
O=C([C@H]1CC1(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004943098	0	32	0.0	-11.01	269.14	3.22	-7.79
C[C@@H]1C[C@@]2(C(=O)N3CCCN(C4CC4)S3(=O)=O)C[C@@H]12	REAL250004943099	0	39	0.0	-20.09	308.88	5.63	-14.46
O=C([C@@H]1CCC(=O)O1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943100	0	35	0.0	-14.85	280.96	3.66	-11.19
O=C(C(F)C1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943101	0	38	0.0	-18.39	300.48	5.13	-13.26
O=C(N1CCCN(C2CC2)S1(=O)=O)C12CC(C1)OC2	REAL250004943102	0	37	0.0	-18.91	287.78	2.66	-16.25
C[C@H]1C(C(=O)N2CCCN(C3CC3)S2(=O)=O)[C@H]1C	REAL250004943103	0	38	0.0	-9.50	295.76	4.23	-5.27
C[C@@H]1OCC[C@@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943104	0	39	0.0	-9.68	293.90	2.25	-7.43
O=C([C@@H]1C[C@@H]1C(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004943105	0	35	0.0	-10.11	284.26	3.95	-6.16
CC(C)(C#N)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943106	0	41	0.0	-12.23	323.73	4.39	-7.84
CC(C)(F)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943107	0	40	0.0	-10.20	313.22	4.40	-5.80
O=C(CN1C=NC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943108	0	34	0.0	-15.41	281.96	4.11	-11.30
C#CCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943109	0	34	0.0	-13.19	288.08	3.20	-9.99
C#C[C@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943110	0	34	0.0	-11.15	281.28	4.21	-6.94
O=C([C@H]1CC(=O)N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943111	0	33	0.0	-12.69	270.71	-1.07	-13.76
O=C(C1C2C3CC1CC32)N1CCCN(C2CC2)S1(=O)=O	REAL250004943112	0	40	0.0	-9.38	300.15	5.18	-4.20
O=C(C=CC1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943113	0	39	0.0	-10.01	309.72	4.98	-5.03
CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=CN1C	REAL250004943114	0	39	0.0	-14.58	311.95	4.58	-10.00
CC1=NC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004943115	0	34	0.0	-17.64	282.35	0.97	-16.67
[NH3+]CCO[N-]C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943119	0	33	0.0	-59.99	302.16	-1.56	-61.55
CC(C)NNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943120	0	35	0.0	-20.17	309.66	0.70	-19.47
CCN1C(=O)C2=CC=C(C(=O)NC(=N)N)C=C2S1(=O)=O	REAL250004943124	0	32	0.0	-20.90	288.52	0.64	-20.26
CC1=NOC(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004943125	0	31	0.0	-14.09	286.10	1.22	-12.87
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004943126	0	28	0.0	-16.13	264.59	0.49	-15.64
CCN1C(=O)C2=CC=C(C3=NC(C)=NO3)C=C2S1(=O)=O	REAL250004943127	0	31	0.0	-11.19	285.64	1.21	-9.98
CCC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004943128	0	31	0.0	-15.92	286.08	1.10	-14.82
CCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004943173	0	31	0.0	-16.59	286.08	1.16	-15.43
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NOC(CO)=N1	REAL250004943174	0	29	0.0	-19.16	276.00	-2.96	-22.12
NCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004943175	0	30	0.0	-17.13	280.55	-2.63	-19.76
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C[NH+]=CC=C2N)C=C1	REAL250004943198	0	33	0.0	-71.04	293.93	0.37	-70.67
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(N)[NH+]=C2)C=C1	REAL250004943265	1	33	0.0	-73.38	292.07	0.90	-72.48
CCN1C(=O)C2=CC=C(C3=NN=C(C)O3)C=C2S1(=O)=O	REAL250004943271	0	31	0.0	-14.24	286.11	-1.49	-15.73
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004943272	0	28	0.0	-18.65	265.12	-2.19	-20.84
CCC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004943273	0	31	0.0	-17.80	286.62	-1.43	-19.23
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004943277	0	32	0.0	-12.96	288.12	2.73	-10.23
NCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004943279	0	30	0.0	-17.13	280.55	-2.63	-19.76
NCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943293	0	27	0.0	-19.00	251.66	-0.89	-19.89
COC(=O)C(N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943296	0	34	0.0	-14.71	304.88	0.50	-14.21
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004943303	0	32	0.0	-12.96	288.12	2.73	-10.23
NCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004943305	0	30	0.0	-17.13	280.55	-2.63	-19.76
NCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943319	0	27	0.0	-19.00	251.66	-0.89	-19.89
COC(=O)C(N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943322	0	34	0.0	-14.71	304.88	0.50	-14.21
NCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004943336	0	30	0.0	-20.70	264.39	-0.11	-20.81
NCC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943356	0	29	0.0	-18.93	262.17	-1.35	-20.28
NC1=CC=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004943365	0	31	0.0	-14.05	282.92	0.85	-13.20
NCC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004943367	0	29	0.0	-17.81	275.35	-4.52	-22.33
NCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943377	0	26	0.0	-20.24	246.46	-2.77	-23.01
COC(=O)C(N)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943380	0	33	0.0	-15.67	299.69	-1.38	-17.05
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCNCC1	REAL250004943384	1	37	0.0	-16.91	299.05	-2.44	-19.35
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(N)=C1	REAL250004943386	0	33	0.0	-11.80	285.82	0.56	-11.24
CC1C(=O)N(C)S(=O)(=O)N1CC1=NOC(CN)=N1	REAL250004943387	0	31	0.0	-14.09	278.15	-4.81	-18.90
CC(C)[C@H](N)C(=O)OCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004943400	1	38	0.0	-12.60	312.63	-0.79	-13.39
COC(=O)C(N)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004943401	0	35	0.0	-14.50	298.40	-1.81	-16.31
NCC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004943408	0	27	0.0	-18.43	268.34	-0.39	-18.82
NCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943423	0	27	0.0	-17.10	258.06	-0.82	-17.92
NCC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004943435	0	27	0.0	-16.15	268.42	-0.39	-16.54
NCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943450	0	27	0.0	-16.38	258.08	-0.83	-17.21
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(=O)CN)C2=O	REAL250004943463	0	30	0.0	-16.39	278.92	-0.18	-16.57
CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004943469	0	34	0.0	-40.73	268.57	-2.78	-43.51
CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1CCCCC1	REAL250004943470	0	39	0.0	-41.55	302.35	0.31	-41.24
CC1=C(C(=O)[N-]S(C)(=O)=O)N=C(C(C)[NH3+])S1	REAL250004943471	0	29	0.0	-71.97	269.16	-3.07	-75.04
CO[C@]1(C(F)(F)F)C[NH2+][C@H](C(=O)[N-]S(C)(=O)=O)C1	REAL250004943472	0	31	0.0	-41.46	269.57	-2.49	-43.95
CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004943475	0	37	0.0	-59.50	280.46	0.05	-59.45
CS(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004943476	0	34	0.0	-41.71	286.96	1.12	-40.59
COCC1(C(=O)[N-]S(C)(=O)=O)CCC[NH2+]C1	REAL250004943477	0	34	0.0	-45.57	271.72	-1.53	-47.10
CS(=O)(=O)[N-]C(=O)C1=CSC(N2CC[NH2+]CC2)=N1	REAL250004943478	0	32	0.0	-84.07	286.72	-2.57	-86.64
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(C)(=O)=O	REAL250004943479	0	32	0.0	-46.84	277.37	-2.07	-48.91
CS(=O)(=O)[N-]C(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL250004943480	0	32	0.0	-69.56	273.57	-0.57	-70.13
CS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004943481	0	37	0.0	-43.72	282.28	0.62	-43.10
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2CCC[NH3+]	REAL250004943482	0	37	0.0	-94.98	321.02	1.36	-93.62
CS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]CC2)=NO1	REAL250004943483	0	33	0.0	-72.73	283.38	-0.73	-73.46
CCOC1=CC=CC=C1[C@@H]([NH3+])CC(=O)[N-]S(C)(=O)=O	REAL250004943485	0	37	0.0	-41.88	309.63	-0.29	-42.17
CCOC1=CC=CC=C1[C@H]([NH3+])CC(=O)[N-]S(C)(=O)=O	REAL250004943486	0	37	0.0	-41.72	309.75	-0.31	-42.03
CS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004943487	0	30	0.0	-81.78	261.53	-1.29	-83.07
CCCCCCCCC([NH3+])C(=O)[N-]S(C)(=O)=O	REAL250004943488	1	41	0.0	-44.24	333.31	0.96	-43.28
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(C)(=O)=O	REAL250004943489	1	30	0.0	-37.62	272.22	-2.06	-39.68
CS(=O)(=O)[N-]C(=O)CCCCC1CC[NH2+]CC1	REAL250004943490	0	39	0.0	-72.21	310.48	1.28	-70.93
CS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004943491	0	31	0.0	-90.06	268.70	-0.26	-90.32
COCC1(C(=O)[N-]S(C)(=O)=O)CC[NH2+]CC1	REAL250004943492	0	34	0.0	-54.91	271.74	-1.79	-56.70
CC(C)(C(=O)[N-]S(C)(=O)=O)C([NH3+])C1=CC=CC=C1	REAL250004943493	0	36	0.0	-36.98	287.10	0.25	-36.73
CC1=CC(C([NH3+])CC(=O)[N-]S(C)(=O)=O)=CC(Cl)=N1	REAL250004943494	0	32	0.0	-43.33	293.63	-1.36	-44.69
CS(=O)(=O)[N-]C(=O)C1=CN(CC2CCC[NH2+]2)N=N1	REAL250004943495	0	33	0.0	-65.02	285.91	-1.88	-66.90
CS(=O)(=O)[N-]C(=O)CN1CCCCC([NH3+])C1=O	REAL250004943496	0	34	0.0	-63.99	281.12	-2.45	-66.44
CS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004943497	0	33	0.0	-68.23	262.65	-0.87	-69.10
C[N@@H+](CC1=CC=CC=C1)CC(N)C(=O)[N-]S(C)(=O)=O	REAL250004943498	0	38	0.0	-45.34	315.84	0.26	-45.08
C[N@H+](CC1=CC=CC=C1)CC(N)C(=O)[N-]S(C)(=O)=O	REAL250004943498	1	38	0.0	-45.34	315.87	0.26	-45.08
CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC(C[NH3+])C2=C1	REAL250004943499	0	37	0.0	-74.93	300.95	0.86	-74.07
CC(C)C([NH3+])C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004943500	0	36	0.0	-72.20	300.28	-3.46	-75.66
CS(=O)(=O)[N-]C(=O)C1=CN(C2CCC[NH2+]C2)N=C1	REAL250004943501	0	34	0.0	-75.47	288.91	-0.92	-76.39
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004943502	0	34	0.0	-67.56	289.54	-3.14	-70.70
CS(=O)(=O)[N-]C(=O)CN(CC[NH3+])CC1=CC=CC=C1	REAL250004943503	0	38	0.0	-58.55	317.05	-1.52	-60.07
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004943504	0	33	0.0	-46.38	279.92	1.10	-45.28
CS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004943505	0	31	0.0	-67.62	268.98	-2.54	-70.16
CS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004943505	1	31	0.0	-85.09	269.84	-2.37	-87.46
CS(=O)(=O)[N-]C(=O)CCC([NH3+])CC1CCCCC1	REAL250004943506	0	42	0.0	-64.38	324.50	1.00	-63.38
CS(=O)(=O)[N-]C(=O)C1(S(C)(=O)=O)CC[NH2+]CC1	REAL250004943507	0	33	0.0	-51.39	276.30	-4.38	-55.77
CS(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004943508	0	32	0.0	-83.99	287.86	-3.45	-87.44
CS(=O)(=O)[N-]C(=O)C1=CN(C2CCC[NH2+]CC2)N=N1	REAL250004943511	0	36	0.0	-82.63	297.68	-1.96	-84.59
CS(=O)(=O)[N-]C(=O)C1=CN=NN1C1CC[NH2+]CC1	REAL250004943513	0	33	0.0	-72.53	280.05	-1.58	-74.11
CS(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL250004943515	0	34	0.0	-64.88	283.71	1.10	-63.78
CS(=O)(=O)[N-]C(=O)C1=C(C2CC[NH2+]CC2)OC=N1	REAL250004943516	0	33	0.0	-71.93	281.11	-3.33	-75.26
CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC(C#N)=CC=C21	REAL250004943517	1	32	0.0	-46.06	280.40	1.61	-44.45
COCC1(C(=O)[N-]S(C)(=O)=O)C[NH2+]CCO1	REAL250004943518	0	32	0.0	-48.07	266.01	-3.87	-51.94
CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004943519	0	30	0.0	-43.44	273.83	-5.62	-49.06
CS(=O)(=O)[N-]C(=O)C1=CN2C=C(C[NH3+])C=CC2=N1	REAL250004943520	0	30	0.0	-99.80	273.98	-1.11	-100.91
CS(=O)(=O)[N-]C(=O)C1CCCCC12CC[NH2+]CC2	REAL250004943521	0	40	0.0	-52.63	286.84	0.65	-51.98
CC([NH3+])C1(C(=O)[N-]S(C)(=O)=O)CCOCC1	REAL250004943522	0	34	0.0	-39.73	254.86	-2.16	-41.89
CS(=O)(=O)[N-]C(=O)C1=C2N=CC(CC[NH3+])=CN2N=C1	REAL250004943523	0	32	0.0	-101.63	290.57	-1.81	-103.44
C[NH2+]CCOC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004943524	0	34	0.0	-57.01	294.08	1.21	-55.80
CS(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]([NH3+])C1	REAL250004943525	0	34	0.0	-63.58	283.54	0.45	-63.13
CS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004943527	0	32	0.0	-57.02	267.15	-0.84	-57.86
CS(=O)(=O)[N-]C(=O)CC1CS(=O)(=O)C2C[NH2+]CC12	REAL250004943528	0	34	0.0	-82.95	287.57	-3.94	-86.89
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL250004943529	0	32	0.0	-77.52	271.52	0.51	-77.01
CS(=O)(=O)[N-]C(=O)COC1=CC=C(CCC[NH3+])C=C1	REAL250004943530	0	37	0.0	-85.08	319.62	0.54	-84.54
CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004943531	0	37	0.0	-43.16	276.42	1.07	-42.09
CS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004943532	0	39	0.0	-53.25	289.05	0.34	-52.91
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)C([NH3+])CCC2=C1	REAL250004943533	0	35	0.0	-80.96	296.92	-1.98	-82.94
CS(=O)(=O)[N-]C(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL250004943534	1	32	0.0	-38.83	268.57	-0.49	-39.32
CS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004943535	0	31	0.0	-82.09	268.02	-2.91	-85.00
CS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004943536	1	31	0.0	-39.10	265.46	0.67	-38.43
CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004943537	0	33	0.0	-42.04	281.26	0.13	-41.91
CS(=O)(=O)[N-]C(=O)C1(N2C=CC=N2)CC[NH2+]CC1	REAL250004943539	0	34	0.0	-62.34	279.88	-0.71	-63.05
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]CC1	REAL250004943543	0	37	0.0	-52.11	291.66	1.72	-50.39
CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004943544	1	31	0.0	-41.84	259.58	1.22	-40.62
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC[NH2+]CC2)O1	REAL250004943545	0	33	0.0	-78.92	285.75	-2.84	-81.76
CS(=O)(=O)[N-]C(=O)C1=CN(C2CC[NH2+]CC2)N=N1	REAL250004943546	0	33	0.0	-82.04	283.90	-2.40	-84.44
CS(=O)(=O)[N-]C(=O)C1=CC=CN1C1CC[NH2+]CC1	REAL250004943547	0	35	0.0	-82.86	288.76	1.38	-81.48
CC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1C1CC[NH2+]CC1	REAL250004943548	0	36	0.0	-83.45	301.86	-1.73	-85.18
CS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004943549	0	33	0.0	-64.55	282.38	0.09	-64.46
CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004943550	0	27	0.0	-50.61	243.32	-1.46	-52.07
CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004943554	0	33	0.0	-42.06	281.29	0.12	-41.94
CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004943559	0	31	0.0	-58.87	259.52	0.89	-57.98
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(C)(=O)=O	REAL250004943560	0	33	0.0	-60.73	278.09	-4.62	-65.35
CS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004943561	0	33	0.0	-42.03	281.26	0.13	-41.90
CC(C(=O)[N-]S(C)(=O)=O)C([NH3+])C1=CC=CC=C1	REAL250004943562	0	33	0.0	-37.67	276.83	-0.13	-37.80
CS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004943563	0	31	0.0	-77.87	265.45	0.64	-77.23
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004943564	0	31	0.0	-69.73	259.85	0.58	-69.15
CS(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004943565	0	32	0.0	-68.75	271.72	-2.15	-70.90
CS(=O)(=O)[N-]C(=O)C1=CSC(C2CC[NH2+]CC2)=N1	REAL250004943566	0	33	0.0	-85.60	292.85	-1.10	-86.70
CS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004943567	0	31	0.0	-37.54	266.90	0.53	-37.01
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004943573	0	28	0.0	-78.18	257.51	-0.26	-78.44
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC1CC[NH2+]CC1	REAL250004943574	0	40	0.0	-63.88	318.38	2.63	-61.25
CS(=O)(=O)[N-]C(=O)C1=CC=NC(N2CC[NH2+]CC2)=C1	REAL250004943576	0	35	0.0	-73.13	294.03	-1.18	-74.31
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL250004943577	0	34	0.0	-60.96	280.55	0.99	-59.97
CS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004943578	0	34	0.0	-60.91	282.93	-0.66	-61.57
CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004943581	0	36	0.0	-43.97	303.31	0.92	-43.05
CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004943582	0	36	0.0	-43.98	303.31	0.92	-43.06
CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004943583	0	37	0.0	-79.40	292.24	-0.43	-79.83
CS(=O)(=O)[N-]C(=O)C([NH3+])CCSC(F)(F)F	REAL250004943584	1	27	0.0	-47.10	268.78	-1.89	-48.99
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C[NH3+])CCC2)N=C1	REAL250004943585	0	36	0.0	-72.33	303.10	-0.73	-73.06
CS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004943587	0	37	0.0	-65.49	280.22	0.30	-65.19
CN1C(C(=O)[N-]S(C)(=O)=O)=CC=C1C1CCCC[NH2+]1	REAL250004943588	0	38	0.0	-73.98	308.19	1.82	-72.16
CS(=O)(=O)[N-]C(=O)C1CN(CC2=CC=CC=C2)CC1[NH3+]	REAL250004943589	0	39	0.0	-39.76	311.14	-2.28	-42.04
CS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004943590	0	28	0.0	-45.15	254.22	-0.84	-45.99
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004943593	0	28	0.0	-80.46	257.52	-0.28	-80.74
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL250004943594	0	32	0.0	-46.70	265.82	-0.51	-47.21
CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCS(=O)(=O)CC1	REAL250004943596	0	36	0.0	-64.32	283.93	-4.98	-69.30
CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1=CC=CC=C1	REAL250004943597	0	37	0.0	-64.68	308.82	1.75	-62.93
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004943598	0	34	0.0	-80.47	288.81	1.02	-79.45
CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCCC1	REAL250004943600	0	39	0.0	-39.88	290.22	0.01	-39.87
CS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004943601	0	31	0.0	-76.36	266.85	-2.89	-79.25
CS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004943602	0	30	0.0	-69.01	267.51	-4.02	-73.03
CS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004943605	0	33	0.0	-63.93	264.45	-0.69	-64.62
CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1CCCCC1	REAL250004943606	0	39	0.0	-41.54	302.18	0.30	-41.24
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC[NH2+]2)S1	REAL250004943607	0	31	0.0	-71.26	279.27	0.55	-70.71
CS(=O)(=O)[N-]C(=O)C1=CN([C@H]2COC[C@H]2[NH3+])N=C1	REAL250004943610	0	32	0.0	-63.21	276.21	-3.97	-67.18
CS(=O)(=O)[N-]C(=O)C1=CSC(C2CCC[NH2+]C2)=N1	REAL250004943611	0	33	0.0	-81.08	292.99	-1.10	-82.18
CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004943612	0	34	0.0	-65.88	268.18	-3.29	-69.17
CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C2=CC=CC=C2)C1	REAL250004943613	0	37	0.0	-61.42	304.40	1.68	-59.74
CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004943614	0	34	0.0	-80.60	282.29	-1.71	-82.31
CS(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004943615	0	33	0.0	-59.78	268.10	-0.65	-60.43
CS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CS(=O)(=O)C2	REAL250004943617	0	31	0.0	-74.79	267.60	-4.90	-79.69
CC1(C)COCCC1([NH3+])C(=O)[N-]S(C)(=O)=O	REAL250004943618	1	34	0.0	-47.86	256.30	-3.05	-50.91
CS(=O)(=O)[N-]C(=O)C1(C2CCOCC2)CC[NH2+]C1	REAL250004943619	0	38	0.0	-55.56	287.01	-1.05	-56.61
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004943620	0	33	0.0	-44.99	281.00	1.26	-43.73
C[NH2+]C(CC1=CNC2=CC=CC=C12)C(=O)[N-]S(C)(=O)=O	REAL250004943621	0	37	0.0	-41.18	314.27	1.03	-40.15
CC[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004943622	0	36	0.0	-35.42	303.11	1.87	-33.55
CC1=C(C(=O)[N-]S(C)(=O)=O)NC(C2CC[NH2+]CC2)=N1	REAL250004943626	0	37	0.0	-79.66	305.76	-0.97	-80.63
CS(=O)(=O)[N-]C(=O)C1=NOC(CC2CCCC[NH2+]2)=C1	REAL250004943627	0	36	0.0	-65.06	303.87	0.34	-64.72
CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004943628	1	34	0.0	-43.68	278.47	-2.58	-46.26
CS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004943629	0	30	0.0	-43.61	266.47	-0.56	-44.17
CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004943630	0	37	0.0	-51.43	295.14	1.01	-50.42
CS(=O)(=O)[N-]C(=O)C1=CN([C@@H]2COC[C@H]2C[NH3+])N=N1	REAL250004943631	0	34	0.0	-86.23	297.84	-5.16	-91.39
C=CCOCC1(C(=O)[N-]S(C)(=O)=O)CCC[NH2+]C1	REAL250004943632	0	38	0.0	-45.69	306.47	0.02	-45.67
CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C2=CC=CC=C21	REAL250004943635	0	34	0.0	-77.59	276.24	0.70	-76.89
CS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004943636	0	37	0.0	-45.03	288.82	0.98	-44.05
COC1=CC=C([C@H](C)[NH3+])C=C1C(=O)[N-]S(C)(=O)=O	REAL250004943637	0	34	0.0	-88.02	290.31	-0.28	-88.30
CS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCOCC1	REAL250004943638	0	39	0.0	-57.12	293.35	0.35	-56.77
CC(C)CC1(C(=O)[N-]S(C)(=O)=O)CC[NH2+]CC1	REAL250004943639	0	39	0.0	-57.01	285.41	1.34	-55.67
C=CCOCC1(C(=O)[N-]S(C)(=O)=O)CC[NH2+]C1	REAL250004943640	0	35	0.0	-54.47	293.49	-0.91	-55.38
C=CCOCC1(C(=O)[N-]S(C)(=O)=O)CC[NH2+]CC1	REAL250004943641	0	38	0.0	-55.15	306.52	-0.22	-55.37
CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCOCC2	REAL250004943642	0	38	0.0	-66.25	281.33	-1.68	-67.93
CS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004943643	0	37	0.0	-41.26	285.69	0.46	-40.80
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(C)(=O)=O)C1	REAL250004943644	1	30	0.0	-61.86	264.61	-2.75	-64.61
CS(=O)(=O)[N-]C(=O)C1=CN(CC2C[NH2+]CCO2)N=N1	REAL250004943645	0	34	0.0	-84.50	297.42	-3.61	-88.11
CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=C(Cl)S1	REAL250004943646	0	24	0.0	-67.60	250.67	-1.89	-69.49
CS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004943647	0	37	0.0	-68.36	285.59	0.27	-68.09
CS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004943648	0	31	0.0	-84.03	265.47	0.64	-83.39
CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])COCC1=CC=CC=C1	REAL250004943649	0	37	0.0	-41.86	318.11	-0.53	-42.39
CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COCC1=CC=CC=C1	REAL250004943651	0	37	0.0	-41.84	318.11	-0.53	-42.37
CS(=O)(=O)[N-]C(=O)C1=NOC(CC2CC[NH2+]CC2)=C1	REAL250004943652	0	36	0.0	-78.57	304.92	0.16	-78.41
C=CCC1(C(=O)[N-]S(C)(=O)=O)CCC[NH2+]CC1	REAL250004943655	0	37	0.0	-46.24	273.35	0.85	-45.39
CS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCOCC1	REAL250004943659	0	41	0.0	-61.09	296.03	0.27	-60.82
CS(=O)(=O)[N-]C(=O)C1=NN(C2CC[NH2+]CC2)C=C1	REAL250004943661	0	34	0.0	-91.50	288.09	-0.94	-92.44
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(C)(=O)=O	REAL250004943662	0	32	0.0	-46.83	277.37	-2.07	-48.90
CS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004943663	0	37	0.0	-49.01	276.77	-0.22	-49.23
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004943666	0	31	0.0	-76.21	265.63	-0.61	-76.82
CS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004943668	0	30	0.0	-51.65	270.94	-2.19	-53.84
CS(=O)(=O)[N-]C(=O)CCCCCCCCC[NH3+]	REAL250004943669	0	41	0.0	-77.11	336.79	0.99	-76.12
CS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004943673	0	35	0.0	-42.74	277.40	-1.92	-44.66
CC1(C)OC2(C[NH3+])CC1(C(=O)[N-]S(C)(=O)=O)C2	REAL250004943674	0	35	0.0	-74.56	283.62	-2.86	-77.42
CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004943677	1	33	0.0	-56.38	270.69	-1.40	-57.78
CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC21CCC1	REAL250004943678	0	36	0.0	-76.87	293.72	-2.13	-79.00
CS(=O)(=O)[N-]C(=O)CC1CC2(C[NH2+]1)CCOCC2	REAL250004943681	0	38	0.0	-40.87	296.47	-1.16	-42.03
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C[NH3+])=C1	REAL250004943684	0	34	0.0	-76.45	295.60	0.54	-75.91
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C[NH3+])C=C1	REAL250004943685	0	34	0.0	-84.44	295.61	0.55	-83.89
C=CCOCC1(C(=O)[N-]S(C)(=O)=O)C[NH2+]CCO1	REAL250004943687	0	36	0.0	-48.22	300.77	-2.33	-50.55
COC(=O)[C@@]12CC[C@]1(C(=O)[N-]S(C)(=O)=O)C[NH2+]C2	REAL250004943689	0	34	0.0	-64.61	284.55	-0.78	-65.39
CS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CC[NH2+]CC2	REAL250004943690	0	38	0.0	-79.16	287.68	-2.90	-82.06
CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC(F)(F)F	REAL250004943692	1	27	0.0	-47.08	268.78	-1.89	-48.97
CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004943693	0	33	0.0	-60.17	279.69	-0.18	-60.35
CS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004943695	0	34	0.0	-37.45	283.57	1.38	-36.07
CC1(C)C[NH2+]CC(CC(=O)[N-]S(C)(=O)=O)O1	REAL250004943696	0	34	0.0	-70.87	274.33	-1.13	-72.00
COCC1(C(=O)[N-]S(C)(=O)=O)CCC[NH2+]CC1	REAL250004943697	0	37	0.0	-52.11	277.14	-1.38	-53.49
CS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004943699	0	37	0.0	-53.88	283.78	1.01	-52.87
CC(C)(CC1=CC=C(C[NH3+])C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004943700	0	39	0.0	-83.26	320.69	0.79	-82.47
CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004943702	1	35	0.0	-53.42	277.65	-3.09	-56.51
CS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004943704	0	35	0.0	-72.25	283.33	0.58	-71.67
CC1(C)[NH2+]CCC1C(F)C(=O)[N-]S(C)(=O)=O	REAL250004943705	0	33	0.0	-61.27	268.80	-0.75	-62.02
CS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004943706	0	31	0.0	-58.35	256.90	-0.82	-59.17
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C[NH3+])C=C2C=C1	REAL250004943707	0	33	0.0	-93.05	291.34	0.84	-92.21
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H](CC2=CC=CC=C2)C[NH2+]1	REAL250004943709	0	37	0.0	-39.98	307.59	1.89	-38.09
CS(=O)(=O)[N-]C(=O)C1CCC2(CCOCC2)C[NH2+]1	REAL250004943710	0	38	0.0	-41.07	288.24	-1.21	-42.28
CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004943711	0	35	0.0	-57.99	278.37	-2.45	-60.44
CS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004943712	0	35	0.0	-79.57	276.79	-2.67	-82.24
CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004943714	1	34	0.0	-46.62	275.72	-2.94	-49.56
CS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004943715	0	27	0.0	-56.54	241.85	-6.63	-63.17
CS(=O)(=O)[N-]C(=O)CC1COC2(C1)CC[NH2+]CC2	REAL250004943716	0	38	0.0	-69.24	300.63	-0.80	-70.04
CS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004943717	0	37	0.0	-50.80	287.16	0.34	-50.46
CS(=O)(=O)[N-]C(=O)C1=CN(C[C@@H]2CCC[NH2+]2)N=N1	REAL250004943718	0	33	0.0	-65.77	286.83	-1.91	-67.68
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(C)(=O)=O	REAL250004943719	0	31	0.0	-86.00	272.63	-1.01	-87.01
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCC2[NH3+]	REAL250004943720	0	34	0.0	-87.74	282.56	0.37	-87.37
CS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004943721	0	37	0.0	-52.10	276.01	-0.14	-52.24
CS(=O)(=O)[N-]C(=O)C1CCCC1C1CC[NH2+]CC1	REAL250004943722	0	40	0.0	-62.42	305.94	1.23	-61.19
CN1N=C(C(=O)[N-]S(C)(=O)=O)C2=C1CC[NH2+]C2	REAL250004943723	0	31	0.0	-70.04	267.46	-1.83	-71.87
CS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004943724	0	31	0.0	-77.74	276.61	-1.03	-78.77
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH3+])C=CC=C2C=C1	REAL250004943725	0	33	0.0	-66.54	286.18	0.72	-65.82
CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=C1C=CC(F)=C2F	REAL250004943727	1	31	0.0	-42.66	271.37	1.33	-41.33
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)S1	REAL250004943728	0	31	0.0	-73.67	274.41	0.36	-73.31
CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004943729	0	33	0.0	-73.18	264.56	-1.46	-74.64
CC(C)(C)[C@@H]1C[NH2+]C[C@H](C(=O)[N-]S(C)(=O)=O)C1	REAL250004943730	0	39	0.0	-61.36	296.12	0.22	-61.14
CS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1Cl	REAL250004943732	0	30	0.0	-54.66	275.02	-0.58	-55.24
CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC([NH3+])CC2=C1	REAL250004943733	0	37	0.0	-78.73	300.83	0.76	-77.97
CS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=C(F)C=C1F	REAL250004943734	0	30	0.0	-46.02	271.48	-0.47	-46.49
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004943735	0	31	0.0	-54.05	259.75	0.54	-53.51
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(C)(=O)=O)=C1	REAL250004943736	0	33	0.0	-51.16	279.88	0.44	-50.72
CS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC(F)(F)F	REAL250004943737	1	30	0.0	-51.55	279.41	-3.22	-54.77
COC(=O)C1CC(CCC(=O)[N-]S(C)(=O)=O)C[NH2+]1	REAL250004943738	1	36	0.0	-67.68	305.13	-0.22	-67.90
CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004943739	0	37	0.0	-54.39	271.91	0.06	-54.33
CS(=O)(=O)[N-]C(=O)C1=COC(C2CC[NH2+]CC2)=N1	REAL250004943740	0	33	0.0	-81.79	285.91	-3.42	-85.21
C[C@@H]1C[NH2+]C[C@H]1N1C=C(C(=O)[N-]S(C)(=O)=O)N=N1	REAL250004943741	0	33	0.0	-80.77	286.28	-2.52	-83.29
CS(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004943742	0	35	0.0	-74.03	274.94	-2.78	-76.81
CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004943743	1	31	0.0	-55.91	268.22	-1.23	-57.14
CS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004943745	0	37	0.0	-78.61	291.92	-0.41	-79.02
CS(=O)(=O)[N-]C(=O)CC1CCC2(CC[NH2+]CC2)CC1	REAL250004943746	0	43	0.0	-76.60	313.91	1.50	-75.10
CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004943747	0	31	0.0	-58.55	262.68	-1.91	-60.46
CS(=O)(=O)[N-]C(=O)C1=CSC(CC2CC[NH2+]C2)=N1	REAL250004943748	0	33	0.0	-80.52	297.21	-1.00	-81.52
CC1(C)C2CCC1(C(=O)[N-]S(C)(=O)=O)C([NH3+])C2	REAL250004943750	0	37	0.0	-59.32	274.25	-0.64	-59.96
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=C1CC[NH2+]C2	REAL250004943752	0	31	0.0	-62.25	265.26	0.61	-61.64
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(C)=C1C[NH3+]	REAL250004943753	0	33	0.0	-87.90	278.38	-0.36	-88.26
C[NH2+]CC1=C(C)C=C(C(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004943754	0	36	0.0	-81.02	300.99	1.48	-79.54
CS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004943756	0	33	0.0	-48.87	279.70	0.44	-48.43
CS(=O)(=O)[N-]C(=O)C1COC2(C1)CC[NH2+]CC2	REAL250004943757	0	35	0.0	-66.72	280.52	-1.54	-68.26
CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CCC1(F)F	REAL250004943758	0	33	0.0	-58.43	262.82	-0.48	-58.91
C[NH2+]CC1=CC=CC(OCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004943759	0	34	0.0	-72.15	298.36	0.85	-71.30
CC1(C)C(C[NH3+])CC(C(=O)[N-]S(C)(=O)=O)S1(=O)=O	REAL250004943760	0	36	0.0	-98.58	299.59	-3.67	-102.25
CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL250004943762	0	34	0.0	-54.88	285.49	0.97	-53.91
CS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004943765	0	32	0.0	-82.84	273.61	-0.58	-83.42
CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=C(F)C=C1	REAL250004943767	0	34	0.0	-56.33	291.99	1.05	-55.28
CS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004943769	0	37	0.0	-44.26	275.76	0.49	-43.77
CS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=C(F)C=C1	REAL250004943770	0	33	0.0	-49.46	285.22	0.54	-48.92
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(CC[NH3+])=N1	REAL250004943771	0	29	0.0	-81.87	270.52	-2.96	-84.83
CS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(C1)CCOCC2	REAL250004943772	0	38	0.0	-49.72	297.28	-0.94	-50.66
CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC[NH2+]C1	REAL250004943773	0	30	0.0	-42.57	255.52	-0.66	-43.23
CS(=O)(=O)[N-]C(=O)C1=CC=NC(N2CCC([NH3+])CC2)=C1	REAL250004943774	0	38	0.0	-80.44	314.46	-1.53	-81.97
CS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004943775	0	34	0.0	-70.43	283.05	-0.65	-71.08
CS(=O)(=O)[N-]C(=O)CCC1CC2=CC=CC=C2C[NH2+]1	REAL250004943776	0	37	0.0	-59.11	305.48	2.11	-57.00
CC1=CC=C(CC(C[NH3+])C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004943777	0	36	0.0	-48.52	300.12	1.15	-47.37
CS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC[NH2+]CC1	REAL250004943780	0	40	0.0	-55.33	305.64	2.77	-52.56
CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC(F)(F)F	REAL250004943781	0	30	0.0	-57.96	265.19	-0.90	-58.86
CS(=O)(=O)[N-]C(=O)CC12CCCCC1[NH2+]CCC2	REAL250004943782	0	40	0.0	-64.72	287.38	0.90	-63.82
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(C)(=O)=O	REAL250004943783	0	31	0.0	-57.68	263.03	-1.30	-58.98
CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004943785	0	35	0.0	-74.08	285.05	-2.55	-76.63
CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C(C2CCCO2)C1	REAL250004943786	0	38	0.0	-66.60	301.47	-0.65	-67.25
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004943787	0	32	0.0	-60.68	279.44	-1.24	-61.92
CC1=C(C(=O)[N-]S(C)(=O)=O)N=C(CC[NH3+])S1	REAL250004943788	0	29	0.0	-83.49	270.11	-3.02	-86.51
CC[NH2+]CC1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004943789	0	39	0.0	-72.95	309.69	1.43	-71.52
CS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004943790	0	35	0.0	-63.98	284.78	-0.68	-64.66
CS(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004943791	0	35	0.0	-76.89	279.45	-3.41	-80.30
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(C(C)[NH3+])=N1	REAL250004943792	0	29	0.0	-74.49	268.65	-3.05	-77.54
CS(=O)(=O)[N-]C(=O)CC1CCC2C[NH2+]CCC2C1	REAL250004943793	0	40	0.0	-73.25	306.81	1.30	-71.95
CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004943794	0	33	0.0	-69.94	267.82	-3.39	-73.33
CS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004943795	0	31	0.0	-91.30	263.37	-0.29	-91.59
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1C[NH3+]	REAL250004943798	0	31	0.0	-79.77	273.37	-2.06	-81.83
CS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004943799	0	30	0.0	-51.33	251.45	-1.18	-52.51
CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004943800	0	31	0.0	-51.63	262.04	-1.13	-52.76
CS(=O)(=O)[N-]C(=O)C(CCCC[NH3+])CC(F)(F)F	REAL250004943802	0	35	0.0	-75.18	297.44	-0.92	-76.10
CS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004943803	0	35	0.0	-54.39	277.45	-1.66	-56.05
CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CC([NH3+])C1)C2	REAL250004943805	0	38	0.0	-80.96	310.35	0.42	-80.54
CS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004943807	0	27	0.0	-55.23	246.63	-2.10	-57.33
CS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004943808	0	30	0.0	-52.42	255.28	-1.30	-53.72
COC1=CC=C(C([NH3+])CC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004943809	0	33	0.0	-43.07	287.17	-3.95	-47.02
CS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004943811	0	30	0.0	-39.25	256.71	-3.53	-42.78
CS(=O)(=O)[N-]C(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL250004943813	0	31	0.0	-79.67	264.32	-1.95	-81.62
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](S(C)(=O)=O)C[NH2+]1	REAL250004943814	0	30	0.0	-55.35	270.21	-4.94	-60.29
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL250004943815	0	33	0.0	-50.56	302.18	0.16	-50.40
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943816	0	33	0.0	-58.11	298.96	0.30	-57.81
O=C([N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)C1CCC[NH2+]1	REAL250004943817	0	33	0.0	-42.99	294.73	1.08	-41.91
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943818	0	32	0.0	-66.26	294.05	-0.35	-66.61
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943819	1	29	0.0	-47.04	271.74	-1.10	-48.14
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943820	1	32	0.0	-46.32	290.57	-0.35	-46.67
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943822	0	29	0.0	-44.50	272.74	0.19	-44.31
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943824	0	32	0.0	-56.10	294.30	0.74	-55.36
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943825	0	32	0.0	-45.20	289.71	-0.28	-45.48
O=C([N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)C1CC[NH2+]C1	REAL250004943826	0	33	0.0	-57.83	295.77	0.85	-56.98
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943827	0	33	0.0	-40.93	304.42	1.75	-39.18
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943828	1	29	0.0	-47.09	271.72	-1.10	-48.19
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943829	0	32	0.0	-43.20	289.64	0.69	-42.51
O=C([N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)[C@@H]1CCC[NH2+]1	REAL250004943830	0	33	0.0	-43.26	295.91	1.02	-42.24
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943831	1	29	0.0	-47.34	271.73	-1.10	-48.44
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943832	0	32	0.0	-42.89	294.42	1.04	-41.85
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)C1	REAL250004943833	0	33	0.0	-67.13	298.92	0.07	-67.06
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943834	0	32	0.0	-43.19	289.64	0.70	-42.49
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943835	0	32	0.0	-61.99	289.96	-0.45	-62.44
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943836	0	32	0.0	-45.23	289.71	-0.28	-45.51
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943837	0	32	0.0	-43.49	289.71	-0.28	-43.77
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)CCC1	REAL250004943838	1	33	0.0	-51.72	295.77	0.18	-51.54
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943839	1	32	0.0	-45.26	290.58	-0.35	-45.61
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)C[NH2+]C1	REAL250004943840	0	33	0.0	-56.01	297.32	0.60	-55.41
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943841	0	31	0.0	-44.89	300.17	1.54	-43.35
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)C1	REAL250004943842	0	33	0.0	-63.69	298.30	0.04	-63.65
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)C1CC1	REAL250004943843	1	33	0.0	-48.01	298.08	0.38	-47.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943844	0	32	0.0	-43.07	289.62	0.70	-42.37
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL250004943845	0	33	0.0	-48.69	300.36	1.63	-47.06
O=C([N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)C1=CC[NH2+]C1	REAL250004943846	0	31	0.0	-65.28	289.76	0.78	-64.50
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943847	1	33	0.0	-45.36	303.81	0.18	-45.18
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943851	0	30	0.0	-63.72	282.92	-0.38	-64.10
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943852	1	33	0.0	-45.57	292.93	-0.75	-46.32
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943853	1	33	0.0	-45.40	292.93	-0.75	-46.15
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943854	0	33	0.0	-43.40	293.37	-0.36	-43.76
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943855	0	31	0.0	-41.73	278.90	0.21	-41.52
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943856	0	33	0.0	-43.64	293.37	-0.36	-44.00
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943857	0	34	0.0	-39.61	295.30	1.02	-38.59
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)[C@H]2C[C@H]21	REAL250004943858	0	32	0.0	-72.49	289.83	-0.28	-72.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCC1	REAL250004943859	0	34	0.0	-47.79	293.78	0.87	-46.92
O=C([N-]S(=O)(=O)C1=CC=CS1)C12CCC1CC[NH2+]2	REAL250004943860	0	32	0.0	-46.79	282.63	0.61	-46.18
O=C([N-]S(=O)(=O)C1=CC=CS1)C12CC(C1)C[NH2+]2	REAL250004943862	0	29	0.0	-48.08	268.95	-0.32	-48.40
O=C([N-]S(=O)(=O)C1=CC=CS1)C12CCC(C[NH2+]1)C2	REAL250004943863	0	32	0.0	-45.57	283.61	0.33	-45.24
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943864	1	31	0.0	-46.74	288.59	-0.68	-47.42
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943865	0	36	0.0	-43.42	314.87	0.42	-43.00
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943866	0	36	0.0	-43.70	314.87	0.42	-43.28
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943867	0	34	0.0	-60.65	301.70	0.98	-59.67
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943868	0	31	0.0	-57.39	274.51	-0.17	-57.56
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CCC[NH2+]CC1	REAL250004943869	0	32	0.0	-73.04	283.59	0.84	-72.20
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943870	0	30	0.0	-69.15	271.45	-1.34	-70.49
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943871	0	36	0.0	-50.12	301.62	-0.62	-50.74
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943872	0	34	0.0	-59.86	294.44	0.16	-59.70
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004943873	0	28	0.0	-50.13	265.91	-1.51	-51.64
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943874	0	30	0.0	-62.21	266.15	-1.57	-63.78
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943875	0	29	0.0	-79.14	273.58	-0.97	-80.11
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943876	0	31	0.0	-46.75	280.55	-0.49	-47.24
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C(C)[NH3+]	REAL250004943877	0	36	0.0	-50.07	301.69	0.15	-49.92
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943878	1	31	0.0	-52.27	296.64	-0.72	-52.99
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943879	0	34	0.0	-68.80	294.25	-0.32	-69.12
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC[NH2+]1	REAL250004943880	0	34	0.0	-45.65	293.25	1.14	-44.51
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943881	0	31	0.0	-61.08	283.64	0.19	-60.89
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CO1	REAL250004943882	0	28	0.0	-77.66	278.52	-1.62	-79.28
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943884	0	31	0.0	-70.40	283.95	-1.96	-72.36
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004943885	0	31	0.0	-62.12	284.93	-0.72	-62.84
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CS3)(C1)C2	REAL250004943886	0	32	0.0	-83.60	294.69	-0.25	-83.85
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943887	0	33	0.0	-81.94	306.13	1.39	-80.55
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943888	0	34	0.0	-57.95	295.08	0.73	-57.22
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943889	0	31	0.0	-71.76	283.81	-0.80	-72.56
O=C([N-]S(=O)(=O)C1=CC=CS1)C(F)C1CC[NH2+]C1	REAL250004943890	0	31	0.0	-64.32	283.08	-0.00	-64.32
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943891	0	32	0.0	-55.18	291.71	-2.58	-57.76
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943893	0	31	0.0	-40.68	274.48	-0.76	-41.44
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943894	0	34	0.0	-69.40	297.98	-0.35	-69.75
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943895	0	34	0.0	-48.49	287.10	-0.28	-48.77
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943896	0	34	0.0	-59.37	291.43	-0.53	-59.90
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943897	0	34	0.0	-69.64	298.75	-0.22	-69.86
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[NH2+]1	REAL250004943898	0	34	0.0	-64.06	298.35	0.72	-63.34
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943899	0	28	0.0	-58.79	262.67	-1.35	-60.14
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC2C=CC1[NH2+]C2	REAL250004943900	0	33	0.0	-60.43	288.80	0.78	-59.65
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943901	0	32	0.0	-63.54	285.12	-1.27	-64.81
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004943902	0	29	0.0	-44.68	267.93	0.19	-44.49
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943903	0	29	0.0	-46.59	265.65	-1.56	-48.15
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943905	0	34	0.0	-54.21	311.36	1.49	-52.72
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)N=CO1	REAL250004943906	1	27	0.0	-58.46	269.13	-5.13	-63.59
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1(F)F	REAL250004943907	0	28	0.0	-60.33	274.12	-1.23	-61.56
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004943908	0	29	0.0	-42.24	261.31	-0.03	-42.27
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943909	0	34	0.0	-55.38	299.08	0.60	-54.78
O=C([N-]S(=O)(=O)C1=CC=CS1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004943910	0	32	0.0	-36.55	274.87	1.25	-35.30
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004943911	0	32	0.0	-59.99	277.41	0.15	-59.84
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004943912	0	32	0.0	-46.31	284.24	0.80	-45.51
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCC[NH2+]1	REAL250004943913	0	28	0.0	-42.77	258.43	-0.57	-43.34
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC[NH2+]CC1	REAL250004943914	0	31	0.0	-66.51	277.35	0.01	-66.50
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=C1	REAL250004943917	0	31	0.0	-87.36	295.28	0.31	-87.05
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCC[NH2+]C1	REAL250004943918	0	31	0.0	-60.56	277.23	-0.01	-60.57
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943919	1	30	0.0	-46.23	269.09	-1.40	-47.63
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943920	1	33	0.0	-47.14	291.97	-0.48	-47.62
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943921	0	30	0.0	-72.34	279.26	-1.20	-73.54
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943924	0	36	0.0	-44.88	305.82	1.08	-43.80
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943926	0	36	0.0	-76.49	322.26	0.36	-76.13
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCC1	REAL250004943928	1	31	0.0	-50.53	278.17	-0.92	-51.45
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004943929	0	31	0.0	-78.12	295.28	0.30	-77.82
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943930	0	33	0.0	-74.17	300.76	-0.42	-74.59
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943935	0	34	0.0	-64.67	295.01	0.74	-63.93
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004943936	0	29	0.0	-43.44	268.51	0.06	-43.38
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004943937	1	31	0.0	-47.97	278.84	-0.44	-48.41
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943938	1	33	0.0	-46.97	290.96	-0.68	-47.65
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC[NH2+]C1	REAL250004943939	0	28	0.0	-55.98	258.48	-0.76	-56.74
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943940	0	28	0.0	-66.74	273.68	-4.92	-71.66
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943941	0	33	0.0	-64.23	290.76	-2.11	-66.34
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943942	0	31	0.0	-42.56	289.82	0.95	-41.61
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004943943	0	34	0.0	-61.40	291.44	-0.50	-61.90
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943944	0	31	0.0	-53.06	289.68	0.66	-52.40
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943946	0	30	0.0	-40.61	275.30	-0.10	-40.71
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943947	0	33	0.0	-53.17	296.86	0.47	-52.70
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943948	0	28	0.0	-40.43	268.12	0.10	-40.33
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1CCCC[NH2+]1	REAL250004943949	0	31	0.0	-41.30	277.33	0.26	-41.04
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943950	1	31	0.0	-49.27	299.01	-0.77	-50.04
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943951	1	30	0.0	-46.45	269.49	-1.39	-47.84
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1CCC[NH2+]1	REAL250004943952	0	28	0.0	-43.72	259.62	-0.63	-44.35
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1CCCC[NH2+]1	REAL250004943954	0	31	0.0	-41.23	277.34	0.26	-40.97
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943955	1	31	0.0	-48.97	299.01	-0.77	-49.74
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943956	1	30	0.0	-46.28	269.09	-1.40	-47.68
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943957	1	33	0.0	-46.00	288.40	-0.43	-46.43
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004943958	0	29	0.0	-70.80	271.06	0.02	-70.78
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943959	0	31	0.0	-40.68	278.88	0.32	-40.36
O=C([N-]S(=O)(=O)C1=CC=CS1)C1C[NH2+]CCO1	REAL250004943960	0	29	0.0	-63.41	269.42	-1.18	-64.59
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943961	0	28	0.0	-66.90	262.60	-1.58	-68.48
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943962	1	30	0.0	-45.95	275.78	-1.24	-47.19
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CSC[NH2+]1	REAL250004943963	1	26	0.0	-41.80	260.21	-0.74	-42.54
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943964	1	31	0.0	-48.14	287.95	-2.94	-51.08
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943965	1	33	0.0	-45.99	297.28	-0.46	-46.45
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943967	0	34	0.0	-67.18	295.01	0.73	-66.45
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[NH2+]CC1	REAL250004943968	0	34	0.0	-55.57	291.07	0.41	-55.16
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC[NH2+]C1	REAL250004943969	0	34	0.0	-45.73	291.05	0.64	-45.09
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[NH2+]C1	REAL250004943970	0	31	0.0	-57.09	277.89	-0.27	-57.36
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[NH2+]C1	REAL250004943971	0	34	0.0	-51.16	292.48	1.00	-50.16
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004943972	0	34	0.0	-77.91	297.97	-0.34	-78.25
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004943973	0	34	0.0	-61.40	291.44	-0.50	-61.90
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943974	0	33	0.0	-42.03	285.61	-0.50	-42.53
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004943976	1	28	0.0	-49.84	259.97	-1.43	-51.27
O=C([N-]S(=O)(=O)C1=CC=CS1)C1COCC[NH2+]1	REAL250004943977	1	29	0.0	-41.08	268.50	-2.13	-43.21
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC[NH2+]1	REAL250004943978	0	31	0.0	-45.41	277.79	-0.00	-45.41
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943979	0	32	0.0	-41.78	286.38	-1.38	-43.16
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1COCC[NH2+]1	REAL250004943980	1	29	0.0	-41.02	268.49	-2.13	-43.15
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943982	0	28	0.0	-62.99	270.07	-2.31	-65.30
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943983	0	33	0.0	-63.48	292.13	-0.82	-64.30
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943984	0	30	0.0	-65.40	275.74	-1.26	-66.66
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCCCC[NH2+]1	REAL250004943985	0	34	0.0	-40.00	289.36	0.68	-39.32
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943986	0	30	0.0	-42.50	268.62	-1.31	-43.81
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)O1	REAL250004943988	0	28	0.0	-80.15	278.21	-1.61	-81.76
O=C([N-]S(=O)(=O)C1=CC=CS1)C12CCC(CC1)[NH2+]2	REAL250004943989	0	32	0.0	-45.58	283.98	0.19	-45.39
O=C([N-]S(=O)(=O)C1=CC=CS1)C1(F)CC[NH2+]C1	REAL250004943990	0	28	0.0	-58.24	265.28	-0.73	-58.97
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943991	0	33	0.0	-61.08	290.29	-2.41	-63.49
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004943992	0	31	0.0	-42.42	279.17	-0.18	-42.60
O=C([N-]S(=O)(=O)C1=CC=CS1)C1C[NH2+]CC12CC2	REAL250004943994	0	32	0.0	-60.85	289.31	0.37	-60.48
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943996	0	33	0.0	-69.94	282.71	-0.77	-70.71
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC12CC[NH2+]C2	REAL250004943997	0	32	0.0	-66.92	288.47	0.68	-66.24
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C[NH2+]C1	REAL250004943998	0	28	0.0	-50.22	261.73	-1.08	-51.30
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943999	0	28	0.0	-62.67	268.69	-2.57	-65.24
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944000	0	26	0.0	-44.29	263.88	-0.11	-44.40
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=N1	REAL250004944001	0	29	0.0	-69.40	285.61	-2.50	-71.90
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944005	0	35	0.0	-55.82	311.10	-1.02	-56.84
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944006	1	36	0.0	-47.34	309.98	0.16	-47.18
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944007	0	33	0.0	-41.90	297.42	0.83	-41.07
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004944008	0	31	0.0	-47.41	275.96	0.22	-47.19
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944009	0	30	0.0	-41.28	275.02	-0.12	-41.40
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944010	0	33	0.0	-41.00	296.52	0.65	-40.35
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944011	0	31	0.0	-39.18	285.01	0.61	-38.57
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944012	0	32	0.0	-70.24	289.30	-0.64	-70.88
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944013	0	34	0.0	-58.23	293.71	0.61	-57.62
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944014	0	31	0.0	-65.49	278.78	0.04	-65.45
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1C[NH2+]CCO1	REAL250004944015	0	29	0.0	-63.81	269.43	-1.19	-65.00
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004944017	0	31	0.0	-45.14	277.01	-0.87	-46.01
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C[NH2+]CCO1	REAL250004944018	0	32	0.0	-46.98	283.41	-1.53	-48.51
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944019	1	31	0.0	-45.81	285.72	-0.45	-46.26
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944020	0	34	0.0	-66.73	301.21	0.78	-65.95
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944022	1	34	0.0	-45.65	310.09	0.11	-45.54
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1C[NH2+]CCO1	REAL250004944023	0	29	0.0	-63.41	269.43	-1.18	-64.59
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944024	0	36	0.0	-41.72	301.93	-0.12	-41.84
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCC1	REAL250004944025	0	34	0.0	-51.92	290.59	0.45	-51.47
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CCC1	REAL250004944026	1	31	0.0	-46.76	282.16	-0.67	-47.43
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944027	0	30	0.0	-57.36	275.40	-0.23	-57.59
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944029	0	30	0.0	-42.81	272.14	-0.23	-43.04
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944030	0	28	0.0	-65.87	262.01	-1.61	-67.48
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCC[NH2+]1	REAL250004944031	0	34	0.0	-47.39	290.09	0.80	-46.59
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944032	0	30	0.0	-63.54	269.95	-1.48	-65.02
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944034	0	31	0.0	-45.59	286.73	0.42	-45.17
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCC[NH2+]CC1	REAL250004944035	0	34	0.0	-70.08	288.60	0.47	-69.61
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944036	0	34	0.0	-41.84	298.65	0.80	-41.04
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCCC[NH2+]C1	REAL250004944037	0	34	0.0	-56.04	288.36	0.54	-55.50
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CC=N1	REAL250004944038	0	30	0.0	-69.48	290.61	-1.55	-71.03
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944039	0	33	0.0	-67.14	301.00	0.67	-66.47
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944042	1	36	0.0	-46.08	314.85	0.06	-46.02
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944043	0	34	0.0	-64.99	298.73	-0.28	-65.27
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944044	0	36	0.0	-41.99	301.92	-0.12	-42.11
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1CSC[NH2+]1	REAL250004944045	1	26	0.0	-40.07	258.32	-0.75	-40.82
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944046	0	31	0.0	-44.68	274.27	0.08	-44.60
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944048	1	34	0.0	-50.80	296.88	-0.32	-51.12
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CCOC1	REAL250004944049	1	32	0.0	-53.14	282.28	-2.39	-55.53
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944050	0	36	0.0	-43.33	306.53	0.02	-43.31
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944052	0	29	0.0	-40.93	265.48	-3.37	-44.30
O=C([N-]S(=O)(=O)C1=CC=CS1)C1C2[NH2+]CCOC21	REAL250004944053	1	30	0.0	-59.07	277.26	-1.66	-60.73
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944054	0	31	0.0	-42.23	286.32	-2.80	-45.03
O=C([N-]S(=O)(=O)C1=CC=CS1)C1C2CCC[NH2+]C21	REAL250004944055	0	32	0.0	-59.42	286.11	0.75	-58.67
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004944056	1	28	0.0	-46.09	264.97	-1.12	-47.21
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944057	1	34	0.0	-51.15	293.68	-0.23	-51.38
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944058	0	34	0.0	-55.36	292.09	0.15	-55.21
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004944059	0	30	0.0	-77.25	290.30	-1.53	-78.78
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944061	0	32	0.0	-74.80	290.06	-1.52	-76.32
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944062	0	30	0.0	-68.90	274.94	-1.48	-70.38
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944063	0	34	0.0	-59.92	301.66	1.06	-58.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004944064	0	28	0.0	-48.34	264.07	-0.02	-48.36
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944065	1	33	0.0	-46.12	297.28	-0.46	-46.58
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[C@H](O)C1	REAL250004944067	1	32	0.0	-49.68	287.36	-4.29	-53.97
O=C([N-]S(=O)(=O)C1=CC=CS1)C12COC(C[NH2+]1)C2	REAL250004944069	0	30	0.0	-44.96	275.73	-2.14	-47.10
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944070	0	31	0.0	-68.25	279.05	-0.99	-69.24
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CC[NH2+]C1	REAL250004944071	0	26	0.0	-65.85	253.49	-0.89	-66.74
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CCC[NH2+]C1	REAL250004944072	0	29	0.0	-64.64	268.66	0.05	-64.59
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944073	1	28	0.0	-43.12	268.60	-1.48	-44.60
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1CCC[NH2+]C1	REAL250004944076	0	31	0.0	-60.89	277.23	-0.01	-60.90
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944077	0	32	0.0	-69.64	294.83	-0.24	-69.88
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=CO1	REAL250004944078	0	28	0.0	-54.17	274.61	-1.67	-55.84
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944079	0	34	0.0	-48.04	291.89	0.55	-47.49
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944082	0	34	0.0	-44.61	287.50	0.82	-43.79
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944083	0	34	0.0	-61.13	298.08	0.58	-60.55
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944084	0	28	0.0	-75.07	280.79	-1.41	-76.48
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004944085	0	31	0.0	-42.41	279.18	-0.18	-42.59
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004944086	0	31	0.0	-42.43	283.35	-0.38	-42.81
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944087	0	31	0.0	-42.38	285.39	0.40	-41.98
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C[NH2+]1	REAL250004944088	0	34	0.0	-47.04	292.06	0.65	-46.39
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)OC=C1	REAL250004944089	0	28	0.0	-51.72	272.95	-1.74	-53.46
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)[NH2+]C1	REAL250004944090	0	34	0.0	-40.84	298.64	0.77	-40.07
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944091	1	33	0.0	-46.88	283.67	-0.84	-47.72
O=C([N-]S(=O)(=O)C1=CC=CS1)C1(CF)CC[NH2+]C1	REAL250004944092	0	31	0.0	-47.45	282.42	-0.19	-47.64
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)[NH2+]C1	REAL250004944093	0	34	0.0	-46.52	291.14	0.60	-45.92
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944094	0	31	0.0	-67.99	291.02	-2.60	-70.59
O=C([N-]S(=O)(=O)C1=CC=CS1)C1[NH2+]CCC12CC2	REAL250004944095	0	32	0.0	-44.39	287.23	0.84	-43.55
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944097	0	32	0.0	-68.82	294.66	-0.27	-69.09
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944098	0	31	0.0	-67.07	286.70	-0.79	-67.86
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944099	0	34	0.0	-73.45	305.56	-0.02	-73.47
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944100	0	31	0.0	-70.83	283.41	-0.87	-71.70
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004944101	0	31	0.0	-55.26	278.04	-1.00	-56.26
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)[NH2+]1	REAL250004944103	0	34	0.0	-38.87	298.35	0.94	-37.93
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944104	0	33	0.0	-64.25	294.19	-0.45	-64.70
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004944105	0	31	0.0	-64.34	284.67	-0.55	-64.89
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944106	0	30	0.0	-54.14	279.69	-0.06	-54.20
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944107	0	34	0.0	-69.40	297.98	-0.35	-69.75
CC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC[NH2+]C1	REAL250004944109	0	34	0.0	-66.87	297.00	0.53	-66.34
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944110	0	34	0.0	-41.87	299.79	0.53	-41.34
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944111	0	34	0.0	-41.97	299.75	0.53	-41.44
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCO1	REAL250004944112	0	32	0.0	-47.89	286.74	-2.18	-50.07
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC=CC1	REAL250004944113	1	29	0.0	-48.94	270.12	-0.99	-49.93
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944114	0	27	0.0	-66.93	264.24	-1.95	-68.88
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944115	0	36	0.0	-57.75	306.94	0.36	-57.39
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CCCC1	REAL250004944116	1	34	0.0	-47.52	298.37	-0.01	-47.53
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[C@@H]([NH3+])C1	REAL250004944118	0	34	0.0	-65.56	297.90	-0.47	-66.03
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944119	1	34	0.0	-48.16	309.81	-1.98	-50.14
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944120	0	34	0.0	-41.99	299.78	0.51	-41.48
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)CO1	REAL250004944121	0	32	0.0	-67.68	291.56	-2.57	-70.25
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944122	0	31	0.0	-53.71	292.49	0.50	-53.21
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944123	0	34	0.0	-51.72	294.98	0.72	-51.00
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944124	1	36	0.0	-43.64	303.44	-0.02	-43.66
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944125	0	34	0.0	-69.29	297.97	-0.35	-69.64
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004944127	0	30	0.0	-84.32	291.21	-1.61	-85.93
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=NO1	REAL250004944129	1	27	0.0	-83.95	272.71	-2.38	-86.33
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944130	0	31	0.0	-61.58	280.15	-1.06	-62.64
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CS3)C[C@@H]12	REAL250004944132	0	29	0.0	-68.60	274.88	-0.88	-69.48
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC[NH2+]C1	REAL250004944134	1	32	0.0	-56.33	293.13	-0.10	-56.43
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944136	0	36	0.0	-45.00	310.35	-0.01	-45.01
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)O1	REAL250004944137	0	32	0.0	-48.82	283.69	-0.63	-49.45
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004944138	0	28	0.0	-69.33	276.96	-3.51	-72.84
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=NN1	REAL250004944138	1	28	0.0	-86.17	276.86	-3.49	-89.66
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944139	0	34	0.0	-39.38	295.31	1.02	-38.36
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944141	0	33	0.0	-43.37	288.52	-0.62	-43.99
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944142	0	33	0.0	-43.09	288.53	-0.61	-43.70
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944143	0	34	0.0	-39.33	295.32	1.02	-38.31
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CS3)(C1)[NH2+]C2	REAL250004944144	0	32	0.0	-46.98	290.72	0.17	-46.81
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944145	0	36	0.0	-43.38	310.52	0.15	-43.23
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944146	0	34	0.0	-67.17	295.02	0.72	-66.45
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C[NH2+]C2	REAL250004944148	0	32	0.0	-66.47	287.86	0.53	-65.94
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944149	0	32	0.0	-46.23	278.30	-2.57	-48.80
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944150	0	30	0.0	-43.22	271.87	-1.12	-44.34
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944151	0	30	0.0	-43.48	271.87	-1.12	-44.60
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944152	0	31	0.0	-52.09	279.38	-1.02	-53.11
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CS3)(C1)OC2	REAL250004944153	0	30	0.0	-75.58	280.84	-3.18	-78.76
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944157	1	30	0.0	-46.15	275.78	-1.24	-47.39
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[NH2+]C1	REAL250004944158	0	34	0.0	-55.74	293.39	0.37	-55.37
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944159	0	30	0.0	-61.67	280.11	-1.45	-63.12
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944160	0	31	0.0	-46.07	278.72	-0.68	-46.75
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944161	0	32	0.0	-58.99	285.28	-0.66	-59.65
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004944162	0	32	0.0	-72.50	284.73	0.45	-72.05
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CO1	REAL250004944163	0	32	0.0	-68.27	290.53	-2.64	-70.91
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CC[NH2+]CCC1	REAL250004944164	0	32	0.0	-70.00	283.49	0.69	-69.31
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC([NH3+])C1	REAL250004944165	0	31	0.0	-67.30	281.83	-1.06	-68.36
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944166	0	32	0.0	-71.11	293.71	-0.15	-71.26
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=COC2=C1C[NH2+]C2	REAL250004944167	1	29	0.0	-70.88	281.23	-0.40	-71.28
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944168	0	34	0.0	-55.57	294.08	0.36	-55.21
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004944169	0	34	0.0	-65.92	302.39	-0.41	-66.33
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC=CC1	REAL250004944170	0	32	0.0	-50.13	284.53	0.37	-49.76
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC[NH2+]C12CC2	REAL250004944171	0	32	0.0	-56.92	289.21	0.40	-56.52
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944172	0	31	0.0	-77.04	286.28	-0.82	-77.86
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944173	0	31	0.0	-70.51	289.10	-0.78	-71.29
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CS3)C[C@H]12	REAL250004944174	0	29	0.0	-76.62	273.68	-0.85	-77.47
O=C([N-]S(=O)(=O)C1=CC=CS1)C1C=CC[NH2+]C1	REAL250004944175	0	29	0.0	-59.52	268.86	-0.15	-59.67
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944177	1	32	0.0	-40.79	285.78	-1.18	-41.97
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004944178	0	32	0.0	-42.13	281.35	0.49	-41.64
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C[NH2+]1	REAL250004944179	0	31	0.0	-57.98	279.80	-0.09	-58.07
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944180	1	32	0.0	-56.12	291.80	-1.59	-57.71
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944182	0	32	0.0	-53.51	292.81	-0.30	-53.81
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944183	1	32	0.0	-55.93	292.19	-1.66	-57.59
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944184	1	32	0.0	-56.36	291.81	-1.59	-57.95
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C1	REAL250004944185	1	39	0.0	-48.05	321.76	1.14	-46.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C1	REAL250004944186	1	39	0.0	-48.10	321.46	1.16	-46.94
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944187	0	39	0.0	-44.44	322.85	1.28	-43.16
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250004944188	0	37	0.0	-42.94	308.38	1.86	-41.08
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944189	0	39	0.0	-44.34	322.87	1.28	-43.06
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)=C1	REAL250004944190	0	40	0.0	-40.34	324.78	2.66	-37.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=C1	REAL250004944191	0	38	0.0	-74.23	319.41	1.35	-72.88
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCCC1	REAL250004944192	0	40	0.0	-47.51	321.75	2.51	-45.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=C1	REAL250004944193	0	38	0.0	-48.54	313.03	2.31	-46.23
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004944195	0	35	0.0	-48.97	298.44	1.32	-47.65
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=C1	REAL250004944196	0	38	0.0	-46.69	313.09	1.97	-44.72
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944197	1	37	0.0	-47.53	318.06	0.97	-46.56
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944198	0	42	0.0	-44.56	344.35	2.06	-42.50
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944199	0	42	0.0	-44.40	344.34	2.06	-42.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)=C1	REAL250004944200	0	40	0.0	-61.83	331.17	2.64	-59.19
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C1	REAL250004944201	0	37	0.0	-58.49	304.06	1.44	-57.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=C1	REAL250004944202	0	38	0.0	-74.34	313.03	2.48	-71.86
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004944203	0	36	0.0	-70.47	300.92	0.30	-70.17
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944204	0	42	0.0	-69.41	331.29	1.08	-68.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)=C1	REAL250004944205	0	40	0.0	-61.19	323.92	1.82	-59.37
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004944206	0	34	0.0	-50.88	295.37	0.15	-50.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004944207	0	36	0.0	-63.64	296.18	0.04	-63.60
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004944208	0	35	0.0	-80.79	303.06	0.68	-80.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250004944209	0	37	0.0	-47.72	309.90	1.13	-46.59
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])=C1	REAL250004944210	0	42	0.0	-62.44	323.61	2.22	-60.22
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=C1	REAL250004944211	1	37	0.0	-52.85	326.11	0.92	-51.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)=C1	REAL250004944212	0	40	0.0	-70.25	323.72	1.31	-68.94
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC[NH2+]1	REAL250004944213	0	40	0.0	-45.53	322.20	2.98	-42.55
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004944214	0	37	0.0	-62.08	313.13	1.83	-60.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=C1	REAL250004944215	0	34	0.0	-79.45	308.00	0.02	-79.43
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944217	0	37	0.0	-71.88	313.43	-0.32	-72.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250004944218	0	37	0.0	-54.78	310.43	0.93	-53.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=C1	REAL250004944219	0	38	0.0	-85.22	324.16	1.39	-83.83
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944220	0	40	0.0	-59.12	324.70	2.33	-56.79
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250004944221	0	37	0.0	-73.39	313.30	0.85	-72.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])=C1	REAL250004944222	0	38	0.0	-58.15	320.54	-1.04	-59.19
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004944223	0	37	0.0	-41.10	303.90	0.90	-40.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004944224	0	40	0.0	-70.77	327.45	1.30	-69.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])=C1	REAL250004944225	0	40	0.0	-49.19	316.59	1.36	-47.83
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004944226	0	40	0.0	-60.50	320.91	1.11	-59.39
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004944227	0	40	0.0	-70.94	328.37	1.38	-69.56
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)=C1	REAL250004944228	0	40	0.0	-65.39	327.83	2.36	-63.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004944229	0	34	0.0	-59.88	292.14	0.29	-59.59
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])=C1	REAL250004944230	0	38	0.0	-64.08	314.67	0.37	-63.71
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004944231	0	35	0.0	-45.30	297.42	1.83	-43.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250004944232	0	35	0.0	-46.29	295.02	0.11	-46.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)=C1	REAL250004944233	0	40	0.0	-55.41	340.86	3.14	-52.27
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=C1	REAL250004944234	1	33	0.0	-59.41	298.60	-3.50	-62.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250004944235	0	35	0.0	-43.77	292.56	1.48	-42.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)=C1	REAL250004944236	0	40	0.0	-56.27	328.32	2.23	-54.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=C1	REAL250004944237	0	38	0.0	-37.72	304.36	2.89	-34.83
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=C1	REAL250004944238	0	38	0.0	-60.86	306.98	1.79	-59.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=C1	REAL250004944239	0	38	0.0	-47.04	313.72	2.43	-44.61
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004944240	0	34	0.0	-43.58	287.91	1.07	-42.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250004944241	0	37	0.0	-67.71	306.83	1.65	-66.06
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004944244	0	33	0.0	-68.40	287.24	-0.35	-68.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004944245	0	37	0.0	-61.69	306.71	1.64	-60.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004944246	1	36	0.0	-46.99	298.96	0.25	-46.74
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C1	REAL250004944247	1	39	0.0	-46.33	322.73	0.90	-45.43
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004944248	0	36	0.0	-73.89	308.74	0.44	-73.45
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944250	1	33	0.0	-46.36	283.75	-0.36	-46.72
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944252	0	42	0.0	-44.42	339.65	2.94	-41.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])=C1	REAL250004944253	0	42	0.0	-78.21	351.74	2.00	-76.21
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004944255	1	37	0.0	-51.43	307.64	0.72	-50.71
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250004944256	0	39	0.0	-75.86	330.24	1.22	-74.64
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)=C1	REAL250004944258	0	40	0.0	-66.27	324.51	2.39	-63.88
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944259	0	33	0.0	-57.59	287.48	0.73	-56.86
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250004944260	0	35	0.0	-40.78	297.56	1.79	-38.99
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250004944261	1	37	0.0	-48.85	308.32	1.20	-47.65
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004944262	0	33	0.0	-45.22	282.89	-0.28	-45.50
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944263	1	39	0.0	-47.44	320.43	0.97	-46.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004944264	0	34	0.0	-59.90	288.96	0.85	-59.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250004944265	0	34	0.0	-68.24	303.15	-3.28	-71.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)=C1	REAL250004944266	0	39	0.0	-65.61	320.24	-0.46	-66.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004944267	0	37	0.0	-43.34	319.31	2.59	-40.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)=C1	REAL250004944268	0	40	0.0	-62.38	320.92	1.14	-61.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004944269	0	37	0.0	-54.21	319.18	2.30	-51.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004944270	0	36	0.0	-41.39	304.78	1.54	-39.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=C1	REAL250004944271	0	39	0.0	-54.32	326.34	2.11	-52.21
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004944272	0	34	0.0	-41.38	297.62	1.75	-39.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250004944273	0	37	0.0	-42.03	306.82	1.91	-40.12
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944274	0	33	0.0	-43.77	282.82	0.70	-43.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004944275	1	36	0.0	-46.69	299.87	0.57	-46.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004944276	0	34	0.0	-44.47	289.09	1.02	-43.45
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250004944277	0	37	0.0	-42.40	307.29	1.84	-40.56
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004944278	1	36	0.0	-46.65	299.86	0.58	-46.07
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944279	1	39	0.0	-46.79	317.88	1.21	-45.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250004944280	0	35	0.0	-72.68	300.72	1.71	-70.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004944281	0	37	0.0	-41.77	308.35	1.97	-39.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250004944282	0	35	0.0	-64.52	298.91	0.46	-64.06
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944283	0	33	0.0	-43.33	287.61	1.04	-42.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004944284	0	34	0.0	-68.29	292.12	0.07	-68.22
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944285	1	36	0.0	-46.76	305.25	0.40	-46.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250004944286	1	32	0.0	-40.66	287.74	0.91	-39.75
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944287	1	37	0.0	-49.03	317.43	-1.30	-50.33
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944288	0	33	0.0	-43.78	282.82	0.70	-43.08
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944289	1	39	0.0	-46.77	326.75	1.19	-45.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)=C1	REAL250004944290	0	40	0.0	-68.53	324.49	2.37	-66.16
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004944291	0	33	0.0	-63.51	283.15	-0.46	-63.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)=C1	REAL250004944292	0	40	0.0	-56.36	320.57	2.05	-54.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)=C1	REAL250004944293	0	40	0.0	-46.79	320.53	2.28	-44.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C1	REAL250004944294	0	37	0.0	-52.20	307.92	1.43	-50.77
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC[NH2+]C1	REAL250004944295	0	40	0.0	-51.68	321.97	2.64	-49.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004944296	0	33	0.0	-45.18	282.90	-0.28	-45.46
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004944297	0	33	0.0	-45.07	282.91	-0.28	-45.35
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)=C1	REAL250004944298	0	40	0.0	-79.39	327.43	1.31	-78.08
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)=C1	REAL250004944299	0	40	0.0	-62.48	320.91	1.14	-61.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C1	REAL250004944300	0	39	0.0	-44.04	318.00	1.02	-43.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004944302	1	34	0.0	-51.28	288.96	0.18	-51.10
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250004944304	0	37	0.0	-45.92	307.26	1.64	-44.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)=C1	REAL250004944305	0	38	0.0	-42.58	315.87	0.26	-42.32
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004944308	0	34	0.0	-64.33	299.54	-0.67	-65.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250004944309	0	39	0.0	-64.85	321.60	0.82	-64.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004944310	0	36	0.0	-66.79	305.21	0.38	-66.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)=C1	REAL250004944311	0	40	0.0	-40.62	318.84	2.32	-38.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004944312	0	36	0.0	-43.17	298.10	0.33	-42.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=C1	REAL250004944313	0	34	0.0	-81.87	307.69	0.03	-81.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=C1	REAL250004944314	0	38	0.0	-46.32	313.47	1.83	-44.49
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C1	REAL250004944315	0	34	0.0	-59.21	294.75	0.91	-58.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)=C1	REAL250004944316	0	39	0.0	-62.23	319.80	-0.77	-63.00
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944317	1	33	0.0	-46.30	283.76	-0.36	-46.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004944318	0	37	0.0	-43.13	308.68	1.47	-41.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=C1	REAL250004944320	0	38	0.0	-62.14	318.79	2.02	-60.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C1	REAL250004944322	0	39	0.0	-71.23	312.19	0.87	-70.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=C1	REAL250004944323	0	38	0.0	-57.16	317.96	2.23	-54.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004944324	0	34	0.0	-56.56	290.51	0.59	-55.97
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944325	0	34	0.0	-65.64	295.86	-0.87	-66.51
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944326	0	32	0.0	-45.29	293.36	1.53	-43.76
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)=C1	REAL250004944329	0	41	0.0	-62.83	338.62	0.60	-62.23
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944330	1	42	0.0	-48.24	339.48	1.80	-46.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=C1	REAL250004944331	0	39	0.0	-42.71	326.90	2.47	-40.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004944332	0	37	0.0	-48.12	305.39	1.91	-46.21
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944333	0	36	0.0	-42.07	304.48	1.53	-40.54
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944334	0	39	0.0	-41.69	325.98	2.29	-39.40
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C1	REAL250004944335	0	37	0.0	-40.07	316.24	2.25	-37.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)=C1	REAL250004944336	0	38	0.0	-71.74	318.77	0.99	-70.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)=C1	REAL250004944337	0	40	0.0	-59.51	323.21	2.25	-57.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004944338	0	37	0.0	-66.76	308.27	1.68	-65.08
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250004944339	0	35	0.0	-64.53	298.90	0.46	-64.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004944341	0	37	0.0	-46.80	307.71	0.83	-45.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)=C1	REAL250004944342	0	38	0.0	-48.24	312.90	0.11	-48.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004944343	1	37	0.0	-45.45	316.87	1.14	-44.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)=C1	REAL250004944344	0	40	0.0	-68.21	330.73	2.38	-65.83
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944346	1	40	0.0	-46.49	339.56	1.75	-44.74
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250004944347	0	35	0.0	-64.63	298.90	0.46	-64.17
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)=C1	REAL250004944348	0	42	0.0	-42.84	331.40	1.51	-41.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)=C1	REAL250004944349	0	40	0.0	-53.22	321.61	2.09	-51.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004944350	1	37	0.0	-47.57	311.63	0.97	-46.60
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944351	0	36	0.0	-58.58	304.86	1.42	-57.16
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944352	0	36	0.0	-42.74	300.04	1.49	-41.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004944353	0	34	0.0	-66.95	291.49	0.04	-66.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)=C1	REAL250004944354	0	40	0.0	-48.17	319.58	2.45	-45.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004944355	0	36	0.0	-64.77	299.43	0.15	-64.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)=C1	REAL250004944357	0	40	0.0	-71.31	318.10	2.11	-69.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)=C1	REAL250004944358	0	40	0.0	-42.75	328.15	2.44	-40.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)=C1	REAL250004944359	0	40	0.0	-57.29	317.85	2.19	-55.10
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944360	0	39	0.0	-68.79	330.48	2.32	-66.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)=C1	REAL250004944361	1	42	0.0	-47.00	344.32	1.70	-45.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])=C1	REAL250004944362	0	40	0.0	-66.12	328.22	1.37	-64.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)=C1	REAL250004944363	0	42	0.0	-42.75	331.43	1.51	-41.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250004944364	1	32	0.0	-40.74	287.80	0.90	-39.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C1	REAL250004944365	0	37	0.0	-45.69	303.73	1.72	-43.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)=C1	REAL250004944367	1	40	0.0	-51.42	327.47	1.39	-50.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)=C1	REAL250004944368	1	38	0.0	-53.50	311.76	-0.75	-54.25
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944369	0	42	0.0	-44.00	336.03	1.67	-42.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250004944370	0	35	0.0	-41.09	294.95	-1.71	-42.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)=C1	REAL250004944371	1	36	0.0	-53.33	297.96	0.86	-52.47
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944372	0	37	0.0	-42.92	315.81	-1.16	-44.08
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=C1	REAL250004944373	0	38	0.0	-60.36	315.59	2.39	-57.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004944374	1	34	0.0	-49.58	291.26	0.37	-49.21
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)=C1	REAL250004944375	1	40	0.0	-52.23	321.80	1.34	-50.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)=C1	REAL250004944376	0	40	0.0	-55.89	321.55	1.80	-54.09
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004944377	1	38	0.0	-54.48	322.89	-0.86	-55.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)=C1	REAL250004944378	0	38	0.0	-76.31	319.53	0.13	-76.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004944379	0	36	0.0	-70.20	304.40	0.17	-70.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)=C1	REAL250004944380	0	40	0.0	-61.07	331.16	2.70	-58.37
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944381	0	33	0.0	-43.80	282.81	0.70	-43.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004944382	0	34	0.0	-49.22	295.72	1.18	-48.04
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944383	1	39	0.0	-46.79	326.76	1.19	-45.60
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)=C1	REAL250004944385	1	38	0.0	-49.94	316.78	-2.64	-52.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)=C1	REAL250004944387	0	36	0.0	-45.42	305.20	-0.49	-45.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004944388	0	37	0.0	-71.38	309.17	0.66	-70.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004944389	0	32	0.0	-66.93	282.95	0.78	-66.15
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250004944390	0	35	0.0	-65.87	298.15	1.69	-64.18
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944391	1	34	0.0	-46.36	296.99	0.18	-46.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250004944394	0	37	0.0	-59.95	306.85	1.60	-58.35
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)=C1	REAL250004944395	0	38	0.0	-71.07	324.31	1.41	-69.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=C1	REAL250004944396	0	34	0.0	-55.07	304.09	-0.03	-55.10
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)=C1	REAL250004944397	0	40	0.0	-61.97	327.55	2.23	-59.74
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004944398	1	38	0.0	-47.97	322.43	-0.88	-48.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)=C1	REAL250004944399	0	40	0.0	-45.48	316.95	2.46	-43.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)=C1	REAL250004944400	0	40	0.0	-62.06	327.55	2.23	-59.83
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=C1	REAL250004944401	0	34	0.0	-76.62	310.27	0.23	-76.39
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250004944402	0	37	0.0	-43.10	308.64	1.47	-41.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250004944403	0	37	0.0	-43.51	312.84	1.26	-42.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)=C1	REAL250004944404	0	40	0.0	-45.21	321.64	2.48	-42.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=C1	REAL250004944405	0	34	0.0	-52.56	302.46	-0.10	-52.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)=C1	REAL250004944406	0	40	0.0	-47.17	320.61	2.25	-44.92
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=C1	REAL250004944407	1	39	0.0	-47.63	313.14	0.82	-46.81
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)=C1	REAL250004944408	0	40	0.0	-47.20	320.59	2.24	-44.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C1	REAL250004944409	0	37	0.0	-69.56	320.50	-0.96	-70.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=C1	REAL250004944410	0	38	0.0	-45.36	316.72	2.48	-42.88
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)=C1	REAL250004944412	0	38	0.0	-70.17	324.14	1.37	-68.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C1	REAL250004944413	0	37	0.0	-68.32	316.18	0.85	-67.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004944414	0	40	0.0	-75.07	335.11	1.63	-73.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250004944415	0	37	0.0	-71.94	312.89	0.77	-71.17
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004944416	0	37	0.0	-54.51	308.08	0.60	-53.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)=C1	REAL250004944417	0	40	0.0	-39.59	327.83	2.61	-36.98
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944418	0	39	0.0	-65.67	323.66	1.20	-64.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250004944419	0	37	0.0	-65.61	314.14	1.10	-64.51
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944420	0	36	0.0	-55.27	309.17	1.58	-53.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004944421	0	40	0.0	-70.77	327.45	1.30	-69.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)=C1	REAL250004944423	0	40	0.0	-68.02	327.28	2.13	-65.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004944424	0	40	0.0	-42.74	329.26	2.18	-40.56
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)=C1	REAL250004944425	0	40	0.0	-42.71	329.24	2.18	-40.53
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)=C1	REAL250004944426	0	38	0.0	-49.71	316.99	-0.58	-50.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004944427	1	35	0.0	-49.78	299.73	0.65	-49.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004944428	0	33	0.0	-68.53	293.71	-0.31	-68.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)=C1	REAL250004944429	0	42	0.0	-57.74	336.83	2.03	-55.71
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)=C1	REAL250004944430	1	40	0.0	-48.21	326.73	1.70	-46.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)=C1	REAL250004944432	0	40	0.0	-66.85	327.39	1.17	-65.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004944433	0	40	0.0	-43.57	329.12	2.11	-41.46
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)=C1	REAL250004944434	0	38	0.0	-69.04	321.10	-0.92	-69.96
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944435	0	37	0.0	-54.80	321.96	2.14	-52.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)=C1	REAL250004944436	0	40	0.0	-68.57	324.49	2.36	-66.21
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)=C1	REAL250004944437	1	42	0.0	-44.44	332.91	1.62	-42.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)=C1	REAL250004944438	0	40	0.0	-70.74	327.44	1.30	-69.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=C1	REAL250004944440	1	33	0.0	-85.78	302.18	-0.74	-86.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004944441	0	37	0.0	-62.74	309.98	0.61	-62.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004944442	0	35	0.0	-70.04	304.39	0.76	-69.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)=C1	REAL250004944445	0	42	0.0	-44.35	340.02	1.80	-42.55
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)=C1	REAL250004944446	0	38	0.0	-49.14	313.17	1.01	-48.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=C1	REAL250004944447	0	34	0.0	-70.84	306.43	-1.86	-72.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=C1	REAL250004944447	1	34	0.0	-88.09	306.33	-1.84	-89.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)=C1	REAL250004944448	0	40	0.0	-40.49	324.78	2.66	-37.83
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C1	REAL250004944450	0	39	0.0	-44.03	318.00	1.03	-43.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C1	REAL250004944451	0	39	0.0	-42.82	315.52	1.12	-41.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)=C1	REAL250004944452	0	40	0.0	-40.34	324.77	2.66	-37.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=C1	REAL250004944453	0	38	0.0	-47.63	320.21	1.82	-45.81
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)=C1	REAL250004944454	0	42	0.0	-44.50	340.02	1.80	-42.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)=C1	REAL250004944455	0	40	0.0	-68.53	324.50	2.37	-66.16
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=C1	REAL250004944457	0	38	0.0	-63.51	318.83	2.10	-61.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])=C1	REAL250004944458	0	38	0.0	-46.93	307.78	-0.93	-47.86
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944459	0	36	0.0	-44.31	301.37	0.52	-43.79
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944460	0	36	0.0	-44.15	301.34	0.52	-43.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004944461	0	37	0.0	-56.67	308.27	0.64	-56.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)=C1	REAL250004944462	0	36	0.0	-76.94	310.50	-1.54	-78.48
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944465	1	36	0.0	-46.73	305.25	0.40	-46.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)=C1	REAL250004944466	0	40	0.0	-57.29	322.86	2.03	-55.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=C1	REAL250004944467	0	36	0.0	-69.94	305.34	0.30	-69.64
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250004944468	0	37	0.0	-47.57	308.75	1.13	-46.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004944469	0	31	0.0	-65.25	276.11	-0.39	-65.64
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=C1	REAL250004944470	0	38	0.0	-59.87	314.83	0.98	-58.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=C1	REAL250004944471	0	38	0.0	-73.65	313.88	2.02	-71.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)=C1	REAL250004944472	0	38	0.0	-69.67	320.01	-0.99	-70.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=C1	REAL250004944473	0	38	0.0	-71.49	313.01	2.35	-69.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250004944474	0	37	0.0	-68.43	311.33	0.59	-67.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=C1	REAL250004944475	0	38	0.0	-72.62	323.20	1.50	-71.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)=C1	REAL250004944476	0	40	0.0	-56.81	323.56	2.00	-54.81
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)=C1	REAL250004944477	0	40	0.0	-66.16	329.70	1.15	-65.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=C1	REAL250004944478	0	38	0.0	-51.97	314.11	1.98	-49.99
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=C1	REAL250004944479	0	38	0.0	-57.91	318.24	2.09	-55.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250004944480	0	35	0.0	-78.20	303.11	0.79	-77.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250004944481	0	35	0.0	-60.67	298.34	1.49	-59.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)=C1	REAL250004944482	1	38	0.0	-41.38	315.26	0.47	-40.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=C1	REAL250004944483	0	38	0.0	-43.10	310.45	2.14	-40.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C1	REAL250004944484	0	37	0.0	-58.89	309.30	1.55	-57.34
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944485	0	41	0.0	-55.59	330.99	-0.26	-55.85
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944486	1	35	0.0	-45.25	295.99	-1.55	-46.80
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944487	1	35	0.0	-44.79	295.99	-1.55	-46.34
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944488	0	35	0.0	-43.33	296.42	-1.16	-44.49
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944489	0	33	0.0	-41.00	281.95	-0.59	-41.59
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944490	0	35	0.0	-43.39	296.43	-1.17	-44.56
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)CC12	REAL250004944491	0	37	0.0	-76.43	305.34	-0.65	-77.08
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944492	0	36	0.0	-39.17	298.36	0.22	-38.95
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)[C@H]2C[C@H]21	REAL250004944493	0	34	0.0	-70.90	292.78	-1.07	-71.97
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004944494	0	36	0.0	-46.43	295.34	0.06	-46.37
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CCC1CC[NH2+]2	REAL250004944495	0	34	0.0	-47.21	286.62	-0.12	-47.33
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CC(C1)C[NH2+]2	REAL250004944497	0	31	0.0	-47.54	272.00	-1.13	-48.67
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CCC(C[NH2+]1)C2	REAL250004944498	0	34	0.0	-45.14	287.05	-0.52	-45.66
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CC1C[NH2+]CCC2	REAL250004944499	0	37	0.0	-66.18	303.84	0.42	-65.76
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944500	1	33	0.0	-46.59	291.66	-1.47	-48.06
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944501	0	38	0.0	-43.46	317.92	-0.38	-43.84
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004944502	0	30	0.0	-80.50	289.95	-1.42	-81.92
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944503	0	38	0.0	-43.48	317.93	-0.38	-43.86
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944504	0	36	0.0	-59.30	304.77	0.20	-59.10
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944505	0	33	0.0	-56.15	277.63	-1.00	-57.15
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CCC[NH2+]CC1	REAL250004944506	0	34	0.0	-71.76	286.61	0.04	-71.72
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944507	0	32	0.0	-67.88	274.52	-2.14	-70.02
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944508	0	38	0.0	-49.00	304.70	-1.42	-50.42
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944509	0	39	0.0	-45.12	303.49	-0.77	-45.89
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944510	0	36	0.0	-58.99	297.50	-0.62	-59.61
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]C1	REAL250004944511	0	37	0.0	-53.32	312.85	-1.53	-54.85
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944512	1	36	0.0	-57.50	321.20	-0.73	-58.23
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944513	0	30	0.0	-49.39	268.84	-2.30	-51.69
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944514	0	32	0.0	-61.09	272.86	-2.28	-63.37
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944515	0	31	0.0	-77.94	276.63	-1.77	-79.71
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944517	0	33	0.0	-45.99	283.49	-1.31	-47.30
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)[NH3+]	REAL250004944518	0	38	0.0	-44.25	301.16	-0.49	-44.74
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944519	0	41	0.0	-63.92	316.97	-0.46	-64.38
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944520	1	33	0.0	-51.98	299.71	-1.52	-53.50
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944521	0	36	0.0	-68.19	297.32	-1.13	-69.32
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC12CCC[NH2+]C2	REAL250004944522	0	37	0.0	-49.52	310.05	0.52	-49.00
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]1	REAL250004944523	0	36	0.0	-44.25	296.27	0.32	-43.93
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944524	0	33	0.0	-60.22	286.70	-0.62	-60.84
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CO1	REAL250004944525	0	30	0.0	-76.47	281.57	-2.43	-78.90
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944527	0	33	0.0	-57.69	285.63	-2.72	-60.41
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944528	0	33	0.0	-61.41	287.42	-1.50	-62.91
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)C2	REAL250004944529	0	34	0.0	-81.86	297.73	-1.05	-82.91
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC2(CCC2)C1	REAL250004944530	1	37	0.0	-50.74	306.93	-0.44	-51.18
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944531	0	35	0.0	-80.71	309.20	0.59	-80.12
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944532	0	41	0.0	-50.43	324.06	-0.60	-51.03
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944533	0	36	0.0	-57.20	298.09	-0.07	-57.27
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944534	0	33	0.0	-70.83	286.85	-1.59	-72.42
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C(F)C1CC[NH2+]C1	REAL250004944535	0	33	0.0	-62.63	286.13	-0.79	-63.42
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944536	0	34	0.0	-49.94	289.26	-3.57	-53.51
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944538	0	33	0.0	-41.05	277.47	-1.56	-42.61
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944539	0	36	0.0	-68.21	301.03	-1.15	-69.36
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944540	0	36	0.0	-47.20	290.16	-1.08	-48.28
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944541	0	36	0.0	-58.41	294.48	-1.33	-59.74
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944542	0	39	0.0	-44.45	307.60	-0.70	-45.15
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944543	0	36	0.0	-68.91	301.95	-1.06	-69.97
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]1	REAL250004944544	0	36	0.0	-62.53	301.39	-0.09	-62.62
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944545	0	30	0.0	-57.74	265.71	-2.16	-59.90
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2C=CC1[NH2+]C2	REAL250004944546	0	35	0.0	-59.07	291.89	-0.02	-59.09
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCC(C2CC2)[NH2+]1	REAL250004944547	0	37	0.0	-39.86	314.51	0.83	-39.03
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1[NH2+]CC12CCCC2	REAL250004944548	0	37	0.0	-48.13	306.62	-0.21	-48.34
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944549	0	37	0.0	-45.59	313.59	-1.72	-47.31
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944550	0	34	0.0	-60.43	288.23	-2.07	-62.50
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004944551	0	31	0.0	-44.40	267.32	-0.92	-45.32
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944552	0	37	0.0	-71.12	315.24	0.55	-70.57
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004944553	0	35	0.0	-61.32	296.55	-2.26	-63.58
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCOC1	REAL250004944554	0	37	0.0	-54.79	298.98	-2.03	-56.82
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944555	0	31	0.0	-46.87	268.59	-2.32	-49.19
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)OC(C[NH3+])=C1	REAL250004944557	0	33	0.0	-79.01	299.15	-1.73	-80.74
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944558	0	33	0.0	-46.81	293.40	-2.29	-49.10
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944559	0	36	0.0	-53.52	314.42	0.70	-52.82
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944560	0	37	0.0	-58.66	312.41	0.46	-58.20
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=CO1	REAL250004944561	1	29	0.0	-57.46	272.17	-5.94	-63.40
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1(F)F	REAL250004944562	0	30	0.0	-59.86	277.17	-2.03	-61.89
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004944563	0	37	0.0	-57.90	302.26	0.16	-57.74
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944564	0	37	0.0	-58.67	316.44	0.40	-58.27
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944565	0	39	0.0	-68.69	309.10	-0.23	-68.92
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004944566	0	31	0.0	-43.16	266.00	-0.95	-44.11
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944567	0	36	0.0	-54.44	301.89	-0.21	-54.65
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004944568	0	34	0.0	-35.67	277.93	0.44	-35.23
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004944569	0	34	0.0	-58.61	280.80	-0.66	-59.27
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004944570	0	34	0.0	-45.37	287.28	0.02	-45.35
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCC[NH2+]1	REAL250004944571	0	30	0.0	-42.18	261.48	-1.38	-43.56
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]CC1	REAL250004944572	0	33	0.0	-65.42	280.41	-0.80	-66.22
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=C1	REAL250004944575	0	33	0.0	-85.75	298.34	-0.50	-86.25
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCC[NH2+]C1	REAL250004944576	0	33	0.0	-59.27	280.30	-0.80	-60.07
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944577	1	32	0.0	-46.00	272.15	-2.19	-48.19
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944578	1	35	0.0	-47.14	295.04	-1.28	-48.42
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944579	0	32	0.0	-71.12	282.34	-2.00	-73.12
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944582	0	38	0.0	-43.27	313.23	0.50	-42.77
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944584	0	38	0.0	-75.14	325.34	-0.44	-75.58
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004944586	1	33	0.0	-49.72	281.24	-1.73	-51.45
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944587	0	33	0.0	-76.56	298.33	-0.50	-77.06
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944588	0	35	0.0	-72.96	303.84	-1.22	-74.18
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944593	0	36	0.0	-63.74	298.09	-0.05	-63.79
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004944594	0	31	0.0	-42.92	271.55	-0.73	-43.65
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944595	1	33	0.0	-47.03	283.33	-1.24	-48.27
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944596	1	35	0.0	-46.58	294.30	-1.43	-48.01
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]C1	REAL250004944597	0	30	0.0	-57.70	262.54	-1.59	-59.29
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC12CC[NH2+]CC2	REAL250004944598	0	37	0.0	-65.91	307.21	0.58	-65.33
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944599	0	30	0.0	-66.06	276.75	-5.72	-71.78
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944600	0	35	0.0	-63.23	293.81	-2.90	-66.13
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944601	0	33	0.0	-42.14	292.89	0.15	-41.99
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944602	0	36	0.0	-60.91	294.50	-1.31	-62.22
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944603	0	33	0.0	-52.28	292.75	-0.14	-52.42
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944605	0	32	0.0	-40.17	278.38	-0.90	-41.07
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944606	0	35	0.0	-52.27	299.93	-0.32	-52.59
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944607	0	30	0.0	-40.07	271.19	-0.70	-40.77
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]CC1	REAL250004944608	0	37	0.0	-64.95	304.84	-1.79	-66.74
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1CCCC[NH2+]1	REAL250004944609	0	33	0.0	-40.75	280.39	-0.53	-41.28
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944610	1	33	0.0	-48.97	302.08	-1.58	-50.55
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944611	1	32	0.0	-45.17	273.44	-1.86	-47.03
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1CCC[NH2+]1	REAL250004944612	0	30	0.0	-43.18	262.66	-1.42	-44.60
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1CCCC[NH2+]1	REAL250004944614	0	33	0.0	-41.20	280.87	-0.60	-41.80
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944615	1	33	0.0	-49.00	302.07	-1.57	-50.57
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944616	1	32	0.0	-46.03	272.14	-2.20	-48.23
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944617	1	35	0.0	-45.81	291.48	-1.23	-47.04
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004944618	0	31	0.0	-69.90	274.32	-0.73	-70.63
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944619	0	33	0.0	-40.53	281.93	-0.47	-41.00
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944620	0	39	0.0	-67.38	320.52	0.63	-66.75
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C[NH2+]CCO1	REAL250004944621	0	31	0.0	-62.24	272.49	-1.98	-64.22
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944622	0	30	0.0	-65.57	265.64	-2.37	-67.94
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944623	0	39	0.0	-70.24	320.52	0.64	-69.60
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944624	0	37	0.0	-69.61	314.64	-0.33	-69.94
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944625	1	32	0.0	-45.77	278.85	-2.03	-47.80
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CSC[NH2+]1	REAL250004944626	1	28	0.0	-40.42	263.47	-1.52	-41.94
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944627	1	33	0.0	-48.05	291.02	-3.74	-51.79
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944628	1	35	0.0	-45.78	300.35	-1.25	-47.03
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944630	0	36	0.0	-65.93	298.07	-0.08	-66.01
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]CC1	REAL250004944631	0	36	0.0	-53.79	294.14	-0.39	-54.18
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]C1	REAL250004944632	0	36	0.0	-45.26	294.09	-0.16	-45.42
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]C1	REAL250004944633	0	33	0.0	-55.86	280.95	-1.06	-56.92
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]C1	REAL250004944634	0	36	0.0	-50.93	295.54	0.20	-50.73
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944636	0	36	0.0	-76.49	301.02	-1.13	-77.62
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944637	0	36	0.0	-60.89	294.49	-1.31	-62.20
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944638	0	35	0.0	-42.47	291.60	-1.42	-43.89
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004944640	1	30	0.0	-48.70	263.02	-2.22	-50.92
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1COCC[NH2+]1	REAL250004944641	1	31	0.0	-40.68	271.55	-2.93	-43.61
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]1	REAL250004944642	0	33	0.0	-44.93	280.84	-0.81	-45.74
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944643	0	34	0.0	-41.39	289.43	-2.18	-43.57
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1COCC[NH2+]1	REAL250004944644	1	31	0.0	-40.61	271.55	-2.92	-43.53
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944646	0	30	0.0	-61.98	273.14	-3.10	-65.08
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CS1	REAL250004944647	1	29	0.0	-79.39	284.58	-3.63	-83.02
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944648	0	35	0.0	-62.24	295.29	-1.58	-63.82
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944650	0	32	0.0	-64.23	278.81	-2.06	-66.29
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]1	REAL250004944652	0	37	0.0	-45.34	311.63	0.70	-44.64
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCCCC[NH2+]1	REAL250004944654	0	36	0.0	-39.55	292.42	-0.13	-39.68
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944655	0	32	0.0	-59.65	271.40	-2.41	-62.06
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004944657	0	30	0.0	-79.11	281.27	-2.42	-81.53
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CCC(CC1)[NH2+]2	REAL250004944658	0	34	0.0	-44.36	287.05	-0.61	-44.97
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(F)CC[NH2+]C1	REAL250004944659	0	30	0.0	-56.00	267.64	-1.54	-57.54
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944660	0	35	0.0	-60.73	293.39	-3.21	-63.94
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944661	0	37	0.0	-42.82	317.29	-1.06	-43.88
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944662	0	33	0.0	-41.56	282.23	-0.97	-42.53
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C[NH2+]CC12CC2	REAL250004944665	0	34	0.0	-59.65	292.36	-0.43	-60.08
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944667	0	35	0.0	-68.68	285.79	-1.56	-70.24
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC12CC[NH2+]C2	REAL250004944668	0	34	0.0	-69.46	294.33	-0.27	-69.73
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]C1	REAL250004944669	0	30	0.0	-54.34	264.10	-1.85	-56.19
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944670	0	30	0.0	-63.44	269.44	-3.30	-66.74
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944671	0	28	0.0	-43.88	266.96	-0.91	-44.79
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1([NH2+]C2CC2)CCC1	REAL250004944672	0	37	0.0	-45.34	313.52	0.90	-44.44
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004944673	0	31	0.0	-68.21	288.67	-3.30	-71.51
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944677	0	41	0.0	-39.75	326.73	0.96	-38.79
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944678	0	37	0.0	-59.84	312.22	-1.83	-61.67
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944679	1	38	0.0	-47.38	313.06	-0.64	-48.02
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944680	0	35	0.0	-41.44	300.49	0.04	-41.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004944681	0	33	0.0	-46.83	278.97	-0.53	-47.36
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944682	0	32	0.0	-40.66	278.09	-0.91	-41.57
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944683	0	35	0.0	-40.41	299.59	-0.15	-40.56
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944684	0	33	0.0	-38.71	289.82	-0.19	-38.90
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944686	0	34	0.0	-69.26	292.35	-1.45	-70.71
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944687	0	36	0.0	-57.19	296.78	-0.20	-57.39
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=N1	REAL250004944688	0	32	0.0	-85.16	297.88	-4.13	-89.29
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944689	0	33	0.0	-64.29	281.85	-0.76	-65.05
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1C[NH2+]CCO1	REAL250004944690	0	31	0.0	-62.19	272.47	-1.98	-64.17
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004944692	0	33	0.0	-44.91	281.30	-1.62	-46.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]CCO1	REAL250004944693	0	34	0.0	-46.03	286.50	-2.34	-48.37
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944694	1	33	0.0	-44.08	290.44	-1.30	-45.38
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944695	0	36	0.0	-65.37	304.28	-0.02	-65.39
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944697	1	36	0.0	-45.50	313.16	-0.69	-46.19
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1C[NH2+]CCO1	REAL250004944698	0	31	0.0	-63.02	272.46	-1.98	-65.00
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944699	0	38	0.0	-41.70	305.00	-0.92	-42.62
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004944700	0	36	0.0	-52.49	295.20	-0.35	-52.84
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCC1	REAL250004944701	1	33	0.0	-46.03	285.23	-1.46	-47.49
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944702	0	32	0.0	-56.39	278.48	-1.02	-57.41
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944704	0	32	0.0	-42.20	275.27	-1.03	-43.23
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944705	0	30	0.0	-65.04	265.07	-2.41	-67.45
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC[NH2+]1	REAL250004944706	0	36	0.0	-46.20	293.17	0.00	-46.20
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944707	0	32	0.0	-62.52	273.02	-2.27	-64.79
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944709	0	33	0.0	-44.63	289.77	-0.39	-45.02
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCC[NH2+]CC1	REAL250004944710	0	36	0.0	-68.27	291.64	-0.33	-68.60
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944711	0	36	0.0	-41.56	301.70	-0.01	-41.57
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCCC[NH2+]C1	REAL250004944712	0	36	0.0	-55.09	291.43	-0.25	-55.34
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CC=N1	REAL250004944713	0	32	0.0	-68.16	293.66	-2.35	-70.51
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944714	0	35	0.0	-66.11	304.08	-0.12	-66.23
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944717	1	38	0.0	-46.03	317.92	-0.74	-46.77
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944718	0	36	0.0	-61.27	302.69	-1.12	-62.39
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2CCC1[NH2+]C2	REAL250004944719	0	37	0.0	-40.19	297.09	0.38	-39.81
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944720	0	38	0.0	-41.13	304.98	-0.92	-42.05
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944721	0	39	0.0	-40.28	321.94	0.51	-39.77
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1CSC[NH2+]1	REAL250004944722	1	28	0.0	-41.33	263.28	-1.53	-42.86
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944723	0	33	0.0	-44.22	277.33	-0.72	-44.94
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944725	1	36	0.0	-50.43	301.07	-1.05	-51.48
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944726	1	39	0.0	-49.01	309.74	-0.37	-49.38
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCOC1	REAL250004944728	1	34	0.0	-53.68	285.19	-3.20	-56.88
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944729	0	38	0.0	-43.01	309.59	-0.78	-43.79
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944730	0	39	0.0	-58.05	320.56	0.88	-57.17
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004944732	0	39	0.0	-64.27	318.15	-0.34	-64.61
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944733	0	31	0.0	-39.45	268.56	-4.17	-43.62
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C2[NH2+]CCOC21	REAL250004944734	1	32	0.0	-50.94	271.53	-1.59	-52.53
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944735	0	33	0.0	-41.34	289.37	-3.60	-44.94
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C2CCC[NH2+]C21	REAL250004944736	0	34	0.0	-58.90	288.78	-0.09	-58.99
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944737	1	30	0.0	-45.31	268.03	-1.92	-47.23
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944738	1	36	0.0	-51.10	295.40	-1.11	-52.21
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944740	0	36	0.0	-53.46	295.15	-0.65	-54.11
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944741	0	32	0.0	-44.16	289.16	-3.86	-48.02
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944742	0	39	0.0	-60.64	305.46	0.06	-60.58
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944743	0	32	0.0	-75.87	293.35	-2.33	-78.20
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCOC1	REAL250004944745	0	37	0.0	-52.30	307.08	-2.30	-54.60
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944746	0	39	0.0	-58.06	320.57	0.89	-57.17
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944747	1	39	0.0	-50.50	318.98	-0.61	-51.11
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)CO2	REAL250004944748	0	35	0.0	-73.19	304.74	-3.05	-76.24
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944750	0	39	0.0	-59.36	308.20	-0.59	-59.95
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCC1	REAL250004944751	0	39	0.0	-54.05	318.38	-0.13	-54.18
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944752	0	34	0.0	-60.69	285.85	-2.59	-63.28
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944753	0	32	0.0	-67.65	278.01	-2.27	-69.92
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C[NH2+]CC12CCC2	REAL250004944754	0	37	0.0	-60.67	306.13	-0.01	-60.68
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944755	0	36	0.0	-59.00	304.72	0.26	-58.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944756	0	30	0.0	-47.40	269.30	-1.26	-48.66
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944757	1	35	0.0	-45.78	300.34	-1.26	-47.04
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCOC1	REAL250004944759	0	37	0.0	-62.56	311.43	-2.85	-65.41
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]1	REAL250004944760	0	39	0.0	-56.68	318.72	0.55	-56.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC(OC)C1	REAL250004944761	0	37	0.0	-38.73	310.98	-1.37	-40.10
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[C@H](O)C1	REAL250004944762	1	34	0.0	-48.55	290.38	-5.08	-53.63
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)[NH2+]C1	REAL250004944763	0	39	0.0	-39.42	315.14	0.48	-38.94
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12COC(C[NH2+]1)C2	REAL250004944765	0	32	0.0	-43.89	278.79	-2.93	-46.82
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944766	0	33	0.0	-67.28	282.03	-1.78	-69.06
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CC[NH2+]C1	REAL250004944767	0	28	0.0	-64.72	256.53	-1.67	-66.39
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944770	1	30	0.0	-43.00	271.67	-2.28	-45.28
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944772	0	37	0.0	-78.74	300.45	-0.62	-79.36
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1CCC[NH2+]C1	REAL250004944774	0	33	0.0	-59.33	280.27	-0.80	-60.13
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)SC=C1	REAL250004944775	0	30	0.0	-46.95	283.31	-1.49	-48.44
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944776	0	34	0.0	-68.66	297.89	-1.03	-69.69
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004944777	0	37	0.0	-62.24	310.41	0.47	-61.77
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CC(C[NH2+]1)CCC2	REAL250004944778	0	37	0.0	-43.50	296.64	0.12	-43.38
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944779	0	37	0.0	-68.64	311.73	-0.89	-69.53
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CO1	REAL250004944780	0	30	0.0	-53.12	277.66	-2.48	-55.60
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004944781	0	37	0.0	-40.71	304.30	0.40	-40.31
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944782	0	36	0.0	-59.52	301.11	-0.21	-59.73
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944783	0	39	0.0	-71.31	312.23	-0.24	-71.55
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944784	0	37	0.0	-39.37	313.73	0.77	-38.60
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944787	1	37	0.0	-47.87	309.84	-2.57	-50.44
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944788	0	36	0.0	-44.11	290.56	0.02	-44.09
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944789	0	36	0.0	-60.35	301.11	-0.21	-60.56
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944790	0	30	0.0	-73.98	283.87	-2.21	-76.19
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944791	0	33	0.0	-41.56	282.23	-0.97	-42.53
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944792	0	33	0.0	-42.35	286.41	-1.18	-43.53
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944793	0	33	0.0	-41.50	288.45	-0.40	-41.90
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]C1	REAL250004944794	0	34	0.0	-59.47	295.08	-0.80	-60.27
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944795	0	39	0.0	-60.23	315.75	0.21	-60.02
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]1	REAL250004944796	0	36	0.0	-43.68	295.21	0.05	-43.63
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)OC=C1	REAL250004944797	0	30	0.0	-50.66	276.03	-2.53	-53.19
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944799	0	32	0.0	-51.98	293.55	-2.59	-54.57
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944800	1	35	0.0	-46.78	286.74	-1.63	-48.41
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2(CCC2)C[NH2+]1	REAL250004944801	0	37	0.0	-41.25	309.40	0.35	-40.90
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(CF)CC[NH2+]C1	REAL250004944802	0	33	0.0	-59.70	286.47	-0.98	-60.68
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)[NH2+]C1	REAL250004944803	0	36	0.0	-45.52	294.19	-0.20	-45.72
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944804	0	33	0.0	-67.08	294.10	-3.39	-70.47
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1[NH2+]CCC12CC2	REAL250004944805	0	34	0.0	-43.56	290.29	0.03	-43.53
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944806	0	39	0.0	-80.13	319.27	-0.38	-80.51
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCCCC1	REAL250004944807	1	39	0.0	-50.13	295.89	-0.32	-50.45
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004944808	0	37	0.0	-43.69	300.26	0.14	-43.55
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944810	0	34	0.0	-68.15	297.80	-1.00	-69.15
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944811	0	33	0.0	-65.96	289.78	-1.59	-67.55
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944812	0	36	0.0	-72.00	308.65	-0.82	-72.82
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944813	0	33	0.0	-69.98	286.47	-1.67	-71.65
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004944814	0	33	0.0	-53.79	281.66	-1.84	-55.63
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC12CCC2	REAL250004944816	0	37	0.0	-58.55	313.09	-0.00	-58.55
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)[NH2+]1	REAL250004944817	0	36	0.0	-38.17	301.40	0.15	-38.02
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944818	0	37	0.0	-43.00	296.86	-0.13	-43.13
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CC1CC[NH2+]CC2	REAL250004944819	0	37	0.0	-67.54	304.04	0.49	-67.05
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2(C1)CCC[NH2+]2	REAL250004944821	0	37	0.0	-62.98	305.14	0.09	-62.89
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944822	0	35	0.0	-63.63	297.26	-1.24	-64.87
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944823	0	33	0.0	-63.44	287.72	-1.34	-64.78
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944824	0	32	0.0	-53.34	282.76	-0.86	-54.20
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC2CC21	REAL250004944825	1	37	0.0	-48.72	304.01	-0.59	-49.31
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944826	0	36	0.0	-68.21	301.03	-1.15	-69.36
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]C1	REAL250004944828	0	36	0.0	-55.17	299.95	-0.32	-55.49
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944829	0	36	0.0	-42.41	302.67	-0.36	-42.77
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944830	0	36	0.0	-41.13	302.81	-0.27	-41.40
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCO1	REAL250004944831	0	34	0.0	-47.38	290.57	-3.02	-50.40
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC=CC1	REAL250004944832	1	31	0.0	-48.91	273.30	-1.79	-50.70
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944833	0	29	0.0	-66.62	267.31	-2.75	-69.37
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944834	0	38	0.0	-57.34	310.02	-0.43	-57.77
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCC[NH2+]1	REAL250004944835	0	39	0.0	-57.80	312.78	0.51	-57.29
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCCC1	REAL250004944836	1	36	0.0	-48.42	295.03	-0.68	-49.10
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944837	1	39	0.0	-47.06	325.53	-0.37	-47.43
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1[NH2+]CCC12CCC2	REAL250004944840	0	37	0.0	-44.16	301.18	0.55	-43.61
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[C@@H]([NH3+])C1	REAL250004944841	0	36	0.0	-66.98	301.33	-1.28	-68.26
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944842	1	36	0.0	-48.10	312.88	-2.77	-50.87
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944843	0	36	0.0	-41.99	302.70	-0.34	-42.33
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CO1	REAL250004944844	0	34	0.0	-66.20	294.62	-3.36	-69.56
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944845	0	33	0.0	-52.93	295.56	-0.30	-53.23
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944846	0	36	0.0	-65.82	298.07	-0.08	-65.90
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944847	1	38	0.0	-43.52	306.51	-0.82	-44.34
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944848	0	36	0.0	-68.01	301.02	-1.14	-69.15
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944849	0	37	0.0	-73.63	309.70	-1.72	-75.35
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944851	0	39	0.0	-76.58	311.14	-0.68	-77.26
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944853	0	32	0.0	-82.71	294.26	-2.41	-85.12
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NO1	REAL250004944854	1	29	0.0	-82.45	275.75	-3.18	-85.63
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944855	0	33	0.0	-59.72	283.55	-1.83	-61.55
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944856	0	39	0.0	-50.48	316.85	-0.23	-50.71
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(C2CC2)CC[NH2+]C1	REAL250004944857	0	37	0.0	-56.30	303.41	0.57	-55.73
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944858	0	37	0.0	-71.26	307.00	-1.58	-72.84
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944859	0	37	0.0	-44.81	292.94	-0.47	-45.28
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1[NH2+]CCC1C1CC1	REAL250004944860	0	37	0.0	-45.75	309.60	0.55	-45.20
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)C[C@@H]12	REAL250004944862	0	31	0.0	-68.18	277.91	-1.68	-69.86
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]C1	REAL250004944863	1	34	0.0	-56.20	296.19	-0.90	-57.10
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944865	0	37	0.0	-61.71	312.75	-1.82	-63.53
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CO1	REAL250004944866	0	37	0.0	-71.67	313.82	-2.65	-74.32
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944867	0	38	0.0	-44.69	313.41	-0.80	-45.49
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004944868	0	34	0.0	-47.07	286.75	-1.43	-48.50
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944869	0	30	0.0	-68.22	280.00	-4.30	-72.52
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NN1	REAL250004944869	1	30	0.0	-84.87	279.91	-4.28	-89.15
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944870	0	36	0.0	-38.67	298.37	0.21	-38.46
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004944871	0	37	0.0	-68.34	304.23	0.06	-68.28
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944873	0	35	0.0	-41.70	288.67	-1.31	-43.01
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944874	0	35	0.0	-43.03	291.57	-1.41	-44.44
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944875	0	36	0.0	-39.19	298.38	0.22	-38.97
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)[NH2+]C2	REAL250004944876	0	34	0.0	-45.85	293.76	-0.62	-46.47
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944878	0	38	0.0	-43.39	313.57	-0.64	-44.03
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944879	0	36	0.0	-65.78	298.07	-0.07	-65.85
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C[NH2+]C2	REAL250004944881	0	34	0.0	-65.37	290.92	-0.27	-65.64
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CC[NH2+]C1	REAL250004944882	0	37	0.0	-57.10	311.27	0.07	-57.03
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]C1	REAL250004944883	0	39	0.0	-44.32	306.24	1.04	-43.28
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(C2CCC[NH2+]2)CC1	REAL250004944884	0	37	0.0	-61.50	308.92	1.08	-60.42
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944885	0	34	0.0	-45.17	281.37	-3.37	-48.54
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944886	0	32	0.0	-43.12	274.92	-1.92	-45.04
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944887	0	32	0.0	-43.14	274.93	-1.93	-45.07
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944888	0	33	0.0	-59.09	281.12	-1.72	-60.81
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]C1	REAL250004944889	0	39	0.0	-67.64	312.89	-0.02	-67.66
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC=CCC1	REAL250004944890	1	37	0.0	-47.69	307.23	-0.08	-47.77
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)OC2	REAL250004944891	0	32	0.0	-74.02	284.07	-3.98	-78.00
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2(C1)CC[NH2+]C2	REAL250004944894	0	37	0.0	-63.90	303.12	0.15	-63.75
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004944895	1	29	0.0	-76.52	285.03	-3.39	-79.91
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944896	0	33	0.0	-68.42	297.81	-2.44	-70.86
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944897	0	41	0.0	-50.88	326.90	-0.59	-51.47
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944900	1	32	0.0	-45.34	278.83	-2.03	-47.37
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]C1	REAL250004944901	0	36	0.0	-55.25	296.44	-0.42	-55.67
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944902	0	32	0.0	-68.40	283.19	-2.26	-70.66
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NO1	REAL250004944903	0	32	0.0	-85.83	297.27	-2.41	-88.24
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944904	0	33	0.0	-47.92	282.66	-1.34	-49.26
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944905	0	34	0.0	-56.94	288.34	-1.47	-58.41
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004944906	0	34	0.0	-71.38	287.57	-0.34	-71.72
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CO1	REAL250004944907	0	34	0.0	-66.85	293.61	-3.43	-70.28
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC([NH3+])CCO1	REAL250004944908	0	37	0.0	-60.15	306.53	-2.79	-62.94
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)C[C@H]12	REAL250004944909	0	37	0.0	-60.47	302.08	-0.50	-60.97
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CC[NH2+]CCC1	REAL250004944910	0	34	0.0	-68.91	286.57	-0.09	-69.00
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]C12CCC2	REAL250004944911	0	37	0.0	-56.47	303.88	0.13	-56.34
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC([NH3+])C1	REAL250004944912	0	33	0.0	-66.40	284.90	-1.86	-68.26
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944913	0	34	0.0	-68.89	294.68	-0.94	-69.83
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004944914	0	35	0.0	-50.07	289.76	-2.37	-52.44
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004944915	0	37	0.0	-62.43	307.48	-0.69	-63.12
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=COC2=C1C[NH2+]C2	REAL250004944916	1	31	0.0	-69.94	284.27	-1.20	-71.14
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)C21	REAL250004944917	0	37	0.0	-41.76	290.15	0.17	-41.59
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944918	0	36	0.0	-54.96	297.15	-0.42	-55.38
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]1	REAL250004944919	0	37	0.0	-57.60	308.91	-0.77	-58.37
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004944920	0	36	0.0	-64.94	303.28	-1.29	-66.23
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC=CC1	REAL250004944921	0	34	0.0	-51.34	287.70	-0.46	-51.80
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2CC1C[NH2+]C2	REAL250004944922	0	37	0.0	-69.94	297.19	0.31	-69.63
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]C12CC2	REAL250004944923	0	34	0.0	-55.97	292.25	-0.38	-56.35
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944924	0	39	0.0	-59.51	318.43	0.12	-59.39
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944925	0	33	0.0	-76.73	291.20	-1.63	-78.36
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944926	0	33	0.0	-69.57	292.45	-1.58	-71.15
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)C[C@H]12	REAL250004944927	0	31	0.0	-75.18	276.69	-1.65	-76.83
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C2	REAL250004944928	0	37	0.0	-52.50	302.44	-0.68	-53.18
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCCOC1	REAL250004944929	1	37	0.0	-47.07	306.38	-2.40	-49.47
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C=CC[NH2+]C1	REAL250004944930	0	31	0.0	-58.53	271.92	-0.95	-59.48
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944932	1	34	0.0	-40.09	288.85	-1.97	-42.06
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004944933	0	34	0.0	-41.70	284.11	-0.30	-42.00
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944934	0	37	0.0	-44.76	306.04	-1.80	-46.56
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944935	0	37	0.0	-41.97	317.48	-1.45	-43.42
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC2CC2C1	REAL250004944936	1	37	0.0	-49.30	305.06	0.06	-49.24
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004944937	0	33	0.0	-81.09	302.89	-2.62	-83.71
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]1	REAL250004944938	0	33	0.0	-56.48	282.85	-0.89	-57.37
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944939	1	39	0.0	-45.72	324.34	1.48	-44.24
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944940	1	39	0.0	-45.73	324.34	1.48	-44.25
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944941	0	39	0.0	-43.62	324.77	1.82	-41.80
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944942	0	37	0.0	-41.55	310.03	2.47	-39.08
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944943	0	39	0.0	-43.60	324.77	1.82	-41.78
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944944	0	40	0.0	-39.77	326.71	3.20	-36.57
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)[C@H]2C[C@H]21	REAL250004944945	0	38	0.0	-74.12	321.31	1.96	-72.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC1	REAL250004944946	0	40	0.0	-49.97	323.69	3.05	-46.92
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C12CCC1CC[NH2+]2	REAL250004944947	0	38	0.0	-49.75	314.87	2.71	-47.04
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C12CC(C1)C[NH2+]2	REAL250004944949	0	35	0.0	-50.30	300.35	1.93	-48.37
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C12CCC(C[NH2+]1)C2	REAL250004944950	0	38	0.0	-48.70	315.31	2.51	-46.19
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944951	1	37	0.0	-47.14	320.00	1.55	-45.59
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944952	0	42	0.0	-43.70	346.28	2.60	-41.10
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944953	0	42	0.0	-43.68	346.27	2.60	-41.08
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944954	0	40	0.0	-61.52	333.10	3.21	-58.31
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944955	0	37	0.0	-58.13	305.99	2.00	-56.13
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=CCC[NH2+]CC1	REAL250004944956	0	38	0.0	-74.62	314.98	3.06	-71.56
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944957	0	36	0.0	-69.80	302.85	0.84	-68.96
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944958	0	42	0.0	-51.83	333.03	1.61	-50.22
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944959	0	40	0.0	-61.73	326.96	2.35	-59.38
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004944960	0	34	0.0	-50.13	297.30	0.71	-49.42
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944961	0	36	0.0	-43.19	301.23	0.78	-42.41
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004944962	0	35	0.0	-80.98	304.98	1.27	-79.71
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944963	0	37	0.0	-47.16	311.82	1.71	-45.45
CC(C)C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C(C)[NH3+]	REAL250004944964	0	42	0.0	-66.07	328.18	2.09	-63.98
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944965	1	37	0.0	-52.71	328.04	1.50	-51.21
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944966	0	40	0.0	-69.59	325.67	1.83	-67.76
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC[NH2+]1	REAL250004944967	0	40	0.0	-47.39	324.35	3.53	-43.86
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004944968	0	37	0.0	-61.63	315.04	2.41	-59.22
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=CO1	REAL250004944969	0	34	0.0	-79.17	309.92	0.62	-78.55
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944971	0	37	0.0	-58.95	313.96	0.15	-58.80
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004944972	0	37	0.0	-62.30	315.79	1.49	-60.81
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3)(C1)C2	REAL250004944973	0	38	0.0	-84.86	326.08	1.98	-82.88
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944974	0	40	0.0	-58.48	326.69	2.85	-55.63
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004944975	0	37	0.0	-72.70	315.21	1.42	-71.28
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944976	0	38	0.0	-52.95	317.60	-0.57	-53.52
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944977	0	37	0.0	-41.38	305.80	1.46	-39.92
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004944978	0	40	0.0	-69.93	329.36	1.88	-68.05
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944979	0	40	0.0	-48.14	318.51	1.85	-46.29
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004944980	0	40	0.0	-59.25	322.85	1.65	-57.60
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944981	0	40	0.0	-70.91	330.22	1.94	-68.97
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[NH2+]1	REAL250004944982	0	40	0.0	-65.08	329.76	2.92	-62.16
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944983	0	34	0.0	-58.87	294.07	0.81	-58.06
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944984	0	38	0.0	-65.51	316.61	0.81	-64.70
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004944985	0	35	0.0	-44.98	299.33	2.41	-42.57
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944986	0	35	0.0	-48.67	296.93	0.56	-48.11
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944987	0	40	0.0	-54.88	342.77	3.71	-51.17
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)N=CO1	REAL250004944988	1	33	0.0	-58.13	300.52	-2.94	-61.07
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004944989	0	35	0.0	-42.25	292.69	2.16	-40.09
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944990	0	40	0.0	-55.53	330.25	2.77	-52.76
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004944991	0	38	0.0	-40.72	304.67	3.43	-37.29
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004944992	0	38	0.0	-61.06	309.22	2.31	-58.75
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004944993	0	38	0.0	-48.92	315.70	3.01	-45.91
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCC[NH2+]1	REAL250004944994	0	34	0.0	-43.11	290.54	1.66	-41.45
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CC[NH2+]CC1	REAL250004944995	0	37	0.0	-67.34	308.76	2.23	-65.11
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944998	0	33	0.0	-67.77	289.17	0.23	-67.54
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCC[NH2+]C1	REAL250004944999	0	37	0.0	-62.46	308.63	2.22	-60.24
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945000	1	36	0.0	-46.61	300.89	0.83	-45.78
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945001	1	39	0.0	-45.72	324.34	1.48	-44.24
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945002	0	36	0.0	-73.24	310.67	1.02	-72.22
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945004	1	33	0.0	-45.95	285.69	0.22	-45.73
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945006	0	42	0.0	-42.84	342.29	3.23	-39.61
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945007	0	42	0.0	-77.60	353.67	2.58	-75.02
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC1	REAL250004945009	1	37	0.0	-53.31	309.57	1.30	-52.01
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945010	0	39	0.0	-75.23	332.17	1.80	-73.43
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945012	0	40	0.0	-65.50	326.43	2.92	-62.58
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945013	0	33	0.0	-57.17	289.42	1.31	-55.86
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004945014	0	35	0.0	-43.98	299.86	2.29	-41.69
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945015	1	37	0.0	-50.84	310.25	1.78	-49.06
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945016	0	33	0.0	-44.41	284.83	0.26	-44.15
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945017	1	39	0.0	-49.49	322.36	1.55	-47.94
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004945018	0	34	0.0	-56.43	289.92	1.44	-54.99
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945019	0	34	0.0	-67.56	305.09	-2.71	-70.27
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945020	0	39	0.0	-65.00	322.16	0.08	-64.92
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945021	0	37	0.0	-43.12	321.22	3.16	-39.96
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945022	0	40	0.0	-61.73	322.86	1.69	-60.04
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945023	0	37	0.0	-53.68	321.08	2.88	-50.80
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945024	0	36	0.0	-41.18	306.71	2.11	-39.07
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945025	0	39	0.0	-53.84	328.27	2.69	-51.15
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945026	0	34	0.0	-41.16	299.53	2.32	-38.84
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1CCCC[NH2+]1	REAL250004945027	0	37	0.0	-42.13	309.21	2.41	-39.72
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945028	0	33	0.0	-43.47	284.74	1.29	-42.18
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945029	1	36	0.0	-46.17	301.80	1.17	-45.00
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004945030	0	34	0.0	-44.27	291.04	1.59	-42.68
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1CCCC[NH2+]1	REAL250004945031	0	37	0.0	-42.14	309.22	2.41	-39.73
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945032	1	36	0.0	-46.64	300.49	0.82	-45.82
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945033	1	39	0.0	-46.35	319.81	1.80	-44.55
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004945034	0	35	0.0	-72.33	302.66	2.28	-70.05
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945035	0	37	0.0	-41.69	310.06	2.46	-39.23
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1C[NH2+]CCO1	REAL250004945036	0	35	0.0	-65.50	300.82	0.92	-64.58
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945037	0	33	0.0	-43.18	289.54	1.61	-41.57
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945038	0	34	0.0	-67.74	294.04	0.64	-67.10
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945039	1	36	0.0	-46.36	307.19	0.98	-45.38
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CSC[NH2+]1	REAL250004945040	1	32	0.0	-44.12	290.36	1.48	-42.64
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945041	1	37	0.0	-48.58	319.36	-0.72	-49.30
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945042	0	33	0.0	-43.43	284.74	1.28	-42.15
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945043	1	39	0.0	-46.35	328.68	1.77	-44.58
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945044	0	40	0.0	-52.19	326.35	2.90	-49.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945045	0	33	0.0	-62.88	285.07	0.12	-62.76
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[NH2+]CC1	REAL250004945046	0	40	0.0	-55.89	322.48	2.59	-53.30
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC[NH2+]C1	REAL250004945047	0	40	0.0	-45.68	322.46	2.83	-42.85
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[NH2+]C1	REAL250004945048	0	37	0.0	-59.35	309.48	1.96	-57.39
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[NH2+]C1	REAL250004945049	0	40	0.0	-56.56	322.80	3.28	-53.28
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945050	0	33	0.0	-44.41	284.82	0.26	-44.15
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945051	0	33	0.0	-44.41	284.83	0.26	-44.15
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945052	0	40	0.0	-78.85	329.36	1.88	-76.97
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945053	0	40	0.0	-61.66	322.84	1.69	-59.97
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945054	0	39	0.0	-43.36	319.93	1.56	-41.80
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004945056	1	34	0.0	-53.22	290.89	0.75	-52.47
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC[NH2+]1	REAL250004945058	0	37	0.0	-47.63	309.19	2.21	-45.42
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945059	0	38	0.0	-41.87	317.79	0.80	-41.07
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945062	0	34	0.0	-63.97	301.48	-0.21	-64.18
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945063	0	39	0.0	-64.62	323.53	1.40	-63.22
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945064	0	36	0.0	-66.45	307.15	0.96	-65.49
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCCCC[NH2+]1	REAL250004945065	0	40	0.0	-40.44	320.66	2.90	-37.54
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945066	0	36	0.0	-42.39	300.03	0.82	-41.57
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL250004945067	0	34	0.0	-81.67	309.61	0.62	-81.05
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C12CCC(CC1)[NH2+]2	REAL250004945068	0	38	0.0	-46.39	313.80	2.52	-43.87
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1(F)CC[NH2+]C1	REAL250004945069	0	34	0.0	-56.86	296.03	1.47	-55.39
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945070	0	39	0.0	-62.62	321.73	-0.22	-62.84
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945071	1	33	0.0	-45.94	285.68	0.22	-45.72
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945072	0	37	0.0	-42.40	310.58	2.01	-40.39
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1C[NH2+]CC12CC2	REAL250004945074	0	38	0.0	-61.15	320.71	2.59	-58.56
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945076	0	39	0.0	-70.53	314.12	1.36	-69.17
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CC12CC[NH2+]C2	REAL250004945077	0	38	0.0	-60.59	322.73	2.80	-57.79
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C[NH2+]C1	REAL250004945078	0	34	0.0	-56.26	292.43	1.16	-55.10
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945079	0	34	0.0	-64.59	300.00	-0.49	-65.08
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945080	0	32	0.0	-45.15	295.29	2.10	-43.05
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945083	0	41	0.0	-56.68	342.51	1.20	-55.48
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945084	1	42	0.0	-45.68	342.57	2.14	-43.54
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945085	0	39	0.0	-42.46	328.83	3.04	-39.42
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004945086	0	37	0.0	-49.79	307.30	2.48	-47.31
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945087	0	36	0.0	-41.80	306.43	2.11	-39.69
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945088	0	39	0.0	-41.45	327.93	2.88	-38.57
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945089	0	37	0.0	-39.79	316.41	2.85	-36.94
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945090	0	38	0.0	-71.13	320.70	1.49	-69.64
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945091	0	40	0.0	-58.79	325.12	2.79	-56.00
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945092	0	37	0.0	-66.18	310.18	2.23	-63.95
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1C[NH2+]CCO1	REAL250004945093	0	35	0.0	-65.52	300.82	0.93	-64.59
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004945095	0	37	0.0	-46.02	309.64	1.37	-44.65
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C[NH2+]CCO1	REAL250004945096	0	38	0.0	-47.16	314.85	0.68	-46.48
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945097	1	37	0.0	-46.14	317.12	1.77	-44.37
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945098	0	40	0.0	-67.45	332.64	2.96	-64.49
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945100	1	40	0.0	-46.07	341.50	2.33	-43.74
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1C[NH2+]CCO1	REAL250004945101	0	35	0.0	-65.48	300.83	0.92	-64.56
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945102	0	42	0.0	-42.01	333.33	2.06	-39.95
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC1	REAL250004945103	0	40	0.0	-55.85	322.40	2.68	-53.17
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CCC1	REAL250004945104	1	37	0.0	-47.04	313.58	1.55	-45.49
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945105	0	36	0.0	-58.00	306.81	1.99	-56.01
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945106	0	36	0.0	-44.52	301.00	1.98	-42.54
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945107	0	34	0.0	-66.42	293.41	0.61	-65.81
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC[NH2+]1	REAL250004945108	0	40	0.0	-49.91	321.52	3.00	-46.91
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945109	0	36	0.0	-63.92	301.36	0.75	-63.17
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCC[NH2+]CC1	REAL250004945111	0	40	0.0	-71.32	320.06	2.68	-68.64
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945112	0	40	0.0	-42.47	330.06	3.02	-39.45
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCCC[NH2+]C1	REAL250004945113	0	40	0.0	-56.67	319.77	2.76	-53.91
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945114	0	39	0.0	-68.09	332.41	2.90	-65.19
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945115	1	42	0.0	-46.44	346.25	2.28	-44.16
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945116	0	40	0.0	-65.15	330.13	1.94	-63.21
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945117	0	42	0.0	-42.05	333.33	2.05	-40.00
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1CSC[NH2+]1	REAL250004945118	1	32	0.0	-42.36	291.61	1.47	-40.89
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945119	0	37	0.0	-45.25	305.68	2.29	-42.96
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945121	1	40	0.0	-53.01	330.05	1.95	-51.06
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CCOC1	REAL250004945122	1	38	0.0	-46.98	320.41	-0.37	-47.35
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945123	0	42	0.0	-43.28	337.94	2.20	-41.08
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945124	0	35	0.0	-41.39	296.93	-1.18	-42.57
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1C2[NH2+]CCOC21	REAL250004945125	1	36	0.0	-45.34	296.88	0.84	-44.50
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945126	0	37	0.0	-42.29	317.72	-0.62	-42.91
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1C2CCC[NH2+]C21	REAL250004945127	0	38	0.0	-60.62	317.51	2.97	-57.65
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945128	1	34	0.0	-49.02	293.23	0.95	-48.07
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945129	1	40	0.0	-54.10	323.75	1.89	-52.21
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945130	0	40	0.0	-61.05	325.30	2.41	-58.64
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945131	1	38	0.0	-56.83	324.82	-0.27	-57.10
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945132	0	38	0.0	-76.75	321.46	0.59	-76.16
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945133	0	36	0.0	-69.48	306.34	0.74	-68.74
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945134	0	40	0.0	-61.15	333.21	3.15	-58.00
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945135	0	33	0.0	-43.44	284.74	1.29	-42.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945136	0	34	0.0	-50.68	296.01	2.02	-48.66
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945137	1	39	0.0	-46.36	328.68	1.77	-44.59
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[C@H](O)C1	REAL250004945139	1	38	0.0	-52.04	318.74	-2.09	-54.13
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C12COC(C[NH2+]1)C2	REAL250004945141	0	36	0.0	-47.66	307.17	0.06	-47.60
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945142	0	37	0.0	-68.82	310.42	1.22	-67.60
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004945143	0	32	0.0	-67.54	284.88	1.37	-66.17
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=CCC[NH2+]C1	REAL250004945144	0	35	0.0	-66.87	300.08	2.26	-64.61
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945145	1	34	0.0	-43.70	300.00	0.74	-42.96
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1CCC[NH2+]C1	REAL250004945148	0	37	0.0	-62.45	308.64	2.20	-60.25
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945149	0	38	0.0	-70.91	326.22	1.86	-69.05
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=CO1	REAL250004945150	0	34	0.0	-53.95	306.03	0.51	-53.44
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945151	0	40	0.0	-62.82	329.48	2.82	-60.00
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945152	1	38	0.0	-50.10	324.33	-0.30	-50.40
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945153	0	40	0.0	-44.53	318.89	2.96	-41.57
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945154	0	40	0.0	-62.85	329.47	2.82	-60.03
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945155	0	34	0.0	-76.19	312.20	0.81	-75.38
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945156	0	37	0.0	-42.43	310.58	2.01	-40.42
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945157	0	37	0.0	-42.46	311.07	1.98	-40.48
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C[NH2+]1	REAL250004945158	0	40	0.0	-44.28	323.55	3.03	-41.25
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)OC=C1	REAL250004945159	0	34	0.0	-51.41	304.39	0.45	-50.96
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)[NH2+]C1	REAL250004945160	0	40	0.0	-46.66	322.54	2.79	-43.87
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945161	1	39	0.0	-49.71	315.38	1.40	-48.31
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)[NH2+]C1	REAL250004945162	0	40	0.0	-46.67	322.53	2.78	-43.89
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945163	0	37	0.0	-68.98	322.43	-0.38	-69.36
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1[NH2+]CCC12CC2	REAL250004945164	0	38	0.0	-44.84	318.64	3.06	-41.78
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945166	0	38	0.0	-69.92	326.05	1.82	-68.10
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945167	0	37	0.0	-68.56	318.11	1.43	-67.13
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945168	0	40	0.0	-74.42	337.03	2.20	-72.22
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945169	0	37	0.0	-71.42	314.81	1.35	-70.07
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004945170	0	37	0.0	-54.93	310.00	1.17	-53.76
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)[NH2+]1	REAL250004945171	0	40	0.0	-39.42	329.74	3.19	-36.23
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945172	0	39	0.0	-65.26	325.59	1.77	-63.49
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945173	0	37	0.0	-65.53	316.07	1.67	-63.86
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945174	0	36	0.0	-54.79	311.10	2.16	-52.63
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945175	0	40	0.0	-69.93	329.36	1.88	-68.05
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004945177	0	40	0.0	-67.32	329.20	2.68	-64.64
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945178	0	40	0.0	-42.57	331.16	2.73	-39.84
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945179	0	40	0.0	-42.48	331.15	2.74	-39.74
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCO1	REAL250004945180	0	38	0.0	-51.40	318.13	0.05	-51.35
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC=CC1	REAL250004945181	1	35	0.0	-51.64	301.63	1.22	-50.42
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945182	0	33	0.0	-68.22	295.64	0.27	-67.95
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945183	0	42	0.0	-70.78	337.50	2.36	-68.42
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CCCC1	REAL250004945184	1	40	0.0	-47.63	328.66	2.29	-45.34
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[C@@H]([NH3+])C1	REAL250004945186	0	40	0.0	-65.76	329.31	1.75	-64.01
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945187	0	40	0.0	-42.47	331.15	2.74	-39.73
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CO1	REAL250004945188	0	38	0.0	-70.54	323.04	-0.37	-70.91
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945189	0	37	0.0	-54.31	323.90	2.72	-51.59
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945190	0	40	0.0	-67.95	326.41	2.90	-65.05
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945191	1	42	0.0	-43.99	334.84	2.20	-41.79
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945192	0	40	0.0	-69.94	329.36	1.87	-68.07
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=NO1	REAL250004945194	1	33	0.0	-84.77	304.11	-0.14	-84.91
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945195	0	37	0.0	-62.11	311.53	1.14	-60.97
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3)C[C@@H]12	REAL250004945196	0	35	0.0	-69.61	306.29	1.36	-68.25
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945199	0	42	0.0	-44.98	341.75	2.18	-42.80
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL250004945200	0	38	0.0	-49.74	315.09	1.43	-48.31
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=C1	REAL250004945201	0	34	0.0	-70.69	308.36	-1.25	-71.94
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=NN1	REAL250004945201	1	34	0.0	-87.19	308.26	-1.25	-88.44
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945202	0	40	0.0	-39.76	326.71	3.20	-36.56
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945204	0	39	0.0	-42.06	317.01	1.68	-40.38
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945205	0	39	0.0	-43.38	319.93	1.57	-41.81
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945206	0	40	0.0	-39.76	326.70	3.20	-36.56
CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3)(C1)[NH2+]C2	REAL250004945207	0	38	0.0	-49.24	322.12	2.43	-46.81
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945208	0	42	0.0	-45.02	341.80	2.20	-42.82
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945209	0	40	0.0	-67.95	326.41	2.91	-65.04
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C[NH2+]C2	REAL250004945211	0	38	0.0	-68.04	319.58	2.73	-65.31
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945212	0	38	0.0	-46.05	309.70	-0.43	-46.48
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945213	0	36	0.0	-43.51	303.27	1.06	-42.45
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945214	0	36	0.0	-43.47	303.27	1.06	-42.41
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945215	0	37	0.0	-60.73	309.51	1.29	-59.44
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3)(C1)OC2	REAL250004945216	0	36	0.0	-75.98	312.24	-0.95	-76.93
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945219	1	36	0.0	-46.36	307.18	0.98	-45.38
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[NH2+]C1	REAL250004945220	0	40	0.0	-56.30	324.79	2.53	-53.77
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945221	0	36	0.0	-69.52	307.27	0.84	-68.68
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945222	0	37	0.0	-49.74	310.99	1.67	-48.07
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945223	0	31	0.0	-64.70	278.02	0.19	-64.51
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945224	0	38	0.0	-59.35	316.73	1.52	-57.83
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004945225	0	38	0.0	-73.09	315.80	2.59	-70.50
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CO1	REAL250004945226	0	38	0.0	-71.25	322.37	-0.40	-71.65
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=CC[NH2+]CCC1	REAL250004945227	0	38	0.0	-70.88	314.89	2.92	-67.96
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC([NH3+])C1	REAL250004945228	0	37	0.0	-67.65	313.24	1.16	-66.49
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945229	0	38	0.0	-70.85	323.02	2.05	-68.80
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945230	0	40	0.0	-55.90	325.99	2.56	-53.34
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004945231	0	40	0.0	-67.53	330.79	1.78	-65.75
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC=CC1	REAL250004945232	0	38	0.0	-55.49	316.02	2.55	-52.94
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CC[NH2+]C12CC2	REAL250004945233	0	38	0.0	-57.35	320.62	2.62	-54.73
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3)C[C@H]12	REAL250004945234	0	35	0.0	-77.80	305.04	1.39	-76.41
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1C=CC[NH2+]C1	REAL250004945235	0	35	0.0	-59.82	300.24	2.06	-57.76
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945236	1	38	0.0	-41.15	317.19	1.06	-40.09
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004945237	0	38	0.0	-42.86	312.60	2.71	-40.15
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C[NH2+]1	REAL250004945238	0	37	0.0	-56.04	310.92	2.15	-53.89
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945239	1	37	0.0	-46.31	321.17	0.86	-45.45
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945240	1	37	0.0	-45.54	321.85	0.62	-44.92
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945241	0	37	0.0	-43.72	322.28	1.01	-42.71
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250004945242	0	35	0.0	-41.95	307.80	1.58	-40.37
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945243	0	37	0.0	-42.58	322.25	1.01	-41.57
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004945244	0	33	0.0	-48.51	297.86	1.05	-47.46
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945245	1	35	0.0	-47.01	317.52	0.70	-46.31
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945246	0	35	0.0	-55.81	303.50	1.16	-54.65
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945247	0	34	0.0	-67.76	300.35	0.03	-67.73
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004945248	0	32	0.0	-49.74	294.79	-0.12	-49.86
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945249	0	34	0.0	-61.06	298.69	-0.11	-61.17
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004945250	0	33	0.0	-78.19	302.48	0.40	-77.79
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945251	0	35	0.0	-46.24	309.47	0.87	-45.37
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C1	REAL250004945252	0	35	0.0	-59.12	312.56	1.56	-57.56
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945253	0	35	0.0	-57.26	311.45	-0.54	-57.80
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250004945254	0	35	0.0	-54.04	309.86	0.65	-53.39
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250004945255	0	35	0.0	-71.06	312.72	0.57	-70.49
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004945256	0	35	0.0	-42.37	303.29	0.62	-41.75
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004945257	0	32	0.0	-57.62	291.58	0.02	-57.60
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004945258	0	33	0.0	-43.68	296.83	1.55	-42.13
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250004945259	0	33	0.0	-44.57	294.45	-0.16	-44.73
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250004945260	0	33	0.0	-43.40	291.99	1.21	-42.19
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004945261	0	32	0.0	-42.47	287.34	0.80	-41.67
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250004945262	0	35	0.0	-64.89	306.25	1.37	-63.52
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004945263	0	31	0.0	-66.08	286.67	-0.62	-66.70
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004945264	0	35	0.0	-59.50	306.14	1.36	-58.14
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945265	1	28	0.0	-46.54	264.37	-1.38	-47.92
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945266	1	34	0.0	-45.47	298.41	-0.02	-45.49
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945267	1	37	0.0	-44.78	321.84	0.63	-44.15
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004945268	0	34	0.0	-71.17	308.18	0.17	-71.00
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945270	1	31	0.0	-45.55	283.17	-0.63	-46.18
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945272	0	28	0.0	-43.96	265.35	-0.08	-44.04
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004945274	1	35	0.0	-51.66	307.07	0.45	-51.21
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250004945275	0	37	0.0	-73.07	329.66	0.95	-72.12
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945277	0	31	0.0	-55.80	286.91	0.46	-55.34
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250004945278	0	33	0.0	-42.56	297.31	1.51	-41.05
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C1CC1	REAL250004945279	1	35	0.0	-47.08	309.16	0.92	-46.16
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945280	0	31	0.0	-43.28	282.33	-0.56	-43.84
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945281	1	37	0.0	-47.90	320.15	0.73	-47.17
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004945282	0	32	0.0	-57.67	288.39	0.57	-57.10
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250004945283	0	32	0.0	-66.06	302.58	-3.55	-69.61
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004945284	0	35	0.0	-42.43	318.73	2.32	-40.11
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004945285	0	35	0.0	-52.43	318.59	2.03	-50.40
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945286	0	34	0.0	-40.50	304.19	1.28	-39.22
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945287	0	37	0.0	-52.51	325.76	1.84	-50.67
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004945288	0	32	0.0	-40.46	297.04	1.47	-38.99
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945289	1	28	0.0	-46.65	264.72	-1.44	-48.09
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250004945290	0	35	0.0	-41.03	306.23	1.63	-39.40
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945291	0	31	0.0	-42.71	282.24	0.41	-42.30
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945292	1	34	0.0	-45.05	299.29	0.30	-44.75
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004945293	0	32	0.0	-43.52	288.52	0.74	-42.78
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250004945294	0	35	0.0	-41.55	306.72	1.56	-39.99
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945295	1	28	0.0	-47.15	264.75	-1.45	-48.60
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945296	1	34	0.0	-46.29	297.98	-0.03	-46.32
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945297	1	37	0.0	-46.18	317.32	0.93	-45.25
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250004945298	0	33	0.0	-69.87	300.15	1.43	-68.44
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004945299	0	35	0.0	-40.88	307.78	1.69	-39.19
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250004945300	0	33	0.0	-62.49	298.33	0.19	-62.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945301	0	31	0.0	-42.41	287.06	0.76	-41.65
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004945302	0	32	0.0	-65.26	291.49	-0.21	-65.47
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945303	1	34	0.0	-46.11	304.71	0.14	-45.97
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250004945304	1	30	0.0	-40.19	287.18	0.64	-39.55
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945305	1	35	0.0	-48.48	316.89	-1.57	-50.05
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945306	0	31	0.0	-42.71	282.26	0.43	-42.28
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945307	1	37	0.0	-46.15	326.22	0.91	-45.24
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945308	0	31	0.0	-61.62	282.59	-0.72	-62.34
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC[NH2+]C1	REAL250004945309	0	35	0.0	-55.52	306.81	1.10	-54.42
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945310	0	31	0.0	-44.36	282.33	-0.56	-44.92
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945311	0	31	0.0	-43.32	282.32	-0.56	-43.88
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945312	0	37	0.0	-42.30	317.43	0.75	-41.55
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004945313	1	32	0.0	-51.25	288.38	-0.10	-51.35
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCC[NH2+]1	REAL250004945315	0	35	0.0	-44.86	306.70	1.36	-43.50
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004945317	0	32	0.0	-62.04	298.98	-0.94	-62.98
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945318	0	37	0.0	-63.26	321.03	0.55	-62.71
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945319	0	34	0.0	-65.09	304.63	0.11	-64.98
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945320	0	34	0.0	-40.87	297.59	0.08	-40.79
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C1	REAL250004945321	0	32	0.0	-54.91	293.49	0.63	-54.28
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945322	1	31	0.0	-44.98	283.17	-0.63	-45.61
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004945323	0	35	0.0	-41.46	308.08	1.19	-40.27
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945325	0	37	0.0	-68.56	311.62	0.60	-67.96
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C[NH2+]C1	REAL250004945326	0	32	0.0	-54.32	289.94	0.31	-54.01
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945327	0	32	0.0	-61.60	297.59	-1.20	-62.80
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945328	0	30	0.0	-44.44	292.83	1.25	-43.19
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945329	0	37	0.0	-41.85	326.34	2.20	-39.65
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCC1	REAL250004945330	0	35	0.0	-47.83	304.79	1.63	-46.20
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945331	0	34	0.0	-40.95	303.92	1.26	-39.69
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945332	0	37	0.0	-40.66	325.42	2.02	-38.64
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945333	0	35	0.0	-39.07	315.66	1.97	-37.10
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004945334	0	35	0.0	-64.06	307.71	1.41	-62.65
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250004945335	0	33	0.0	-62.51	298.32	0.19	-62.32
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004945336	0	35	0.0	-45.97	307.15	0.56	-45.41
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004945337	1	35	0.0	-44.09	316.29	0.87	-43.22
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250004945338	0	33	0.0	-63.91	298.33	0.19	-63.72
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004945339	1	35	0.0	-49.07	305.41	0.74	-48.33
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945340	0	34	0.0	-56.40	304.30	1.15	-55.25
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945341	0	34	0.0	-41.99	301.06	1.13	-40.86
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004945342	0	32	0.0	-64.00	290.91	-0.24	-64.24
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945343	0	34	0.0	-62.48	298.87	-0.11	-62.59
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945344	0	37	0.0	-66.15	329.92	2.04	-64.11
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250004945345	1	30	0.0	-40.91	289.29	0.64	-40.27
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945346	0	35	0.0	-43.87	308.10	1.34	-42.53
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250004945348	0	33	0.0	-39.38	294.38	-1.98	-41.36
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945349	0	35	0.0	-41.28	315.22	-1.43	-42.71
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004945350	1	32	0.0	-47.76	290.69	0.11	-47.65
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945351	0	34	0.0	-67.58	303.84	-0.10	-67.68
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945352	0	31	0.0	-42.60	282.24	0.42	-42.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004945353	0	32	0.0	-47.88	295.14	0.91	-46.97
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945354	1	37	0.0	-45.37	326.21	0.91	-44.46
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004945356	0	35	0.0	-66.70	307.90	0.38	-66.32
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004945357	0	30	0.0	-64.96	282.39	0.50	-64.46
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250004945358	0	33	0.0	-64.27	297.58	1.42	-62.85
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945359	1	32	0.0	-45.04	296.44	-0.10	-45.14
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250004945362	0	35	0.0	-57.84	306.28	1.33	-56.51
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=C1	REAL250004945363	0	32	0.0	-74.14	309.71	-0.04	-74.18
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250004945364	0	35	0.0	-41.44	308.09	1.19	-40.25
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250004945365	0	35	0.0	-42.75	312.27	0.98	-41.77
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945366	1	37	0.0	-48.04	312.87	0.55	-47.49
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C1	REAL250004945367	0	35	0.0	-67.36	319.93	-1.23	-68.59
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945368	0	35	0.0	-66.30	315.62	0.58	-65.72
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250004945369	0	35	0.0	-68.24	312.32	0.50	-67.74
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004945370	0	35	0.0	-55.13	307.50	0.32	-54.81
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945371	0	37	0.0	-64.00	323.08	0.92	-63.08
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250004945372	0	35	0.0	-63.94	313.58	0.82	-63.12
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945373	0	34	0.0	-53.50	308.59	1.31	-52.19
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004945375	1	33	0.0	-50.14	299.02	0.38	-49.76
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004945376	0	31	0.0	-67.28	293.15	-0.58	-67.86
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945377	0	35	0.0	-53.14	321.40	1.87	-51.27
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004945379	0	35	0.0	-59.11	309.41	0.34	-58.77
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004945380	0	33	0.0	-66.73	303.82	0.49	-66.24
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945384	0	37	0.0	-42.30	317.43	0.75	-41.55
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945385	0	37	0.0	-42.08	314.92	0.85	-41.23
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945387	0	34	0.0	-43.47	300.78	0.25	-43.22
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945388	0	34	0.0	-42.41	300.77	0.25	-42.16
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004945389	0	35	0.0	-53.99	307.70	0.36	-53.63
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945392	1	34	0.0	-45.41	304.66	0.13	-45.28
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945393	0	34	0.0	-68.59	304.79	0.03	-68.56
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945394	0	35	0.0	-45.43	308.17	0.86	-44.57
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004945395	0	29	0.0	-63.41	275.55	-0.66	-64.07
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC([NH3+])C1	REAL250004945396	0	35	0.0	-65.13	310.75	0.31	-64.82
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250004945397	0	33	0.0	-75.10	302.54	0.52	-74.58
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250004945398	0	33	0.0	-58.36	297.77	1.22	-57.14
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C[NH2+]1	REAL250004945399	0	35	0.0	-56.70	308.72	1.27	-55.43
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945400	1	28	0.0	-51.71	268.67	-3.51	-55.22
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945402	0	28	0.0	-48.59	269.30	-2.15	-50.74
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945404	1	28	0.0	-51.71	268.67	-3.51	-55.22
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945405	1	28	0.0	-51.14	268.67	-3.51	-54.65
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945406	0	29	0.0	-68.88	279.46	-2.73	-71.61
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945407	1	35	0.0	-48.09	303.34	-2.59	-50.68
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945409	0	35	0.0	-45.29	304.35	-1.29	-46.58
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945410	1	35	0.0	-48.10	303.34	-2.59	-50.69
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945411	1	35	0.0	-48.33	303.34	-2.59	-50.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1Cl	REAL250004945412	0	33	0.0	-65.77	301.31	0.09	-65.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1Cl	REAL250004945413	1	30	0.0	-45.68	278.99	-0.67	-46.35
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945414	1	33	0.0	-44.16	297.81	0.09	-44.07
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945416	0	30	0.0	-42.92	280.00	0.63	-42.29
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945418	0	33	0.0	-55.22	301.55	1.17	-54.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1Cl	REAL250004945419	0	33	0.0	-42.82	296.97	0.16	-42.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1Cl	REAL250004945420	1	30	0.0	-45.75	278.99	-0.67	-46.42
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945421	0	33	0.0	-41.78	296.88	1.14	-40.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1Cl	REAL250004945422	1	30	0.0	-45.76	279.37	-0.73	-46.49
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945423	0	33	0.0	-41.50	301.68	1.48	-40.02
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945424	0	33	0.0	-41.78	296.88	1.14	-40.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1Cl	REAL250004945425	0	33	0.0	-61.03	297.20	-0.02	-61.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1Cl	REAL250004945426	0	33	0.0	-42.78	296.96	0.16	-42.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1Cl	REAL250004945427	0	33	0.0	-43.43	296.95	0.17	-43.26
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945428	1	33	0.0	-44.56	297.82	0.08	-44.48
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945429	0	33	0.0	-41.79	296.87	1.15	-40.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1Cl	REAL250004945433	0	31	0.0	-62.79	290.17	0.05	-62.74
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004945434	0	38	0.0	-77.39	320.78	0.04	-77.35
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004945435	0	36	0.0	-58.54	315.22	-0.11	-58.65
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004945436	0	38	0.0	-51.51	318.37	-0.05	-51.56
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004945437	0	36	0.0	-66.90	312.02	0.03	-66.87
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004945438	0	36	0.0	-50.60	307.77	0.81	-49.79
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004945439	0	35	0.0	-75.54	307.10	-0.61	-76.15
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004945440	1	32	0.0	-54.31	284.79	-1.37	-55.68
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004945441	1	38	0.0	-52.51	318.92	0.32	-52.19
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004945442	0	38	0.0	-80.93	327.82	0.16	-80.77
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945443	1	35	0.0	-53.75	305.12	-0.55	-54.30
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945445	0	32	0.0	-51.41	285.01	-0.10	-51.51
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945447	0	35	0.0	-64.73	308.85	0.55	-64.18
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004945448	0	35	0.0	-52.51	301.98	-0.57	-53.08
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004945449	0	36	0.0	-66.50	308.04	0.57	-65.93
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004945450	0	38	0.0	-48.11	324.64	1.28	-46.83
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004945451	0	36	0.0	-48.19	317.45	1.48	-46.71
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004945452	1	32	0.0	-54.05	284.39	-1.45	-55.50
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945453	0	35	0.0	-50.41	301.89	0.41	-50.00
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004945454	1	38	0.0	-53.32	320.33	0.07	-53.25
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004945455	0	36	0.0	-50.69	308.18	0.73	-49.96
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004945456	1	32	0.0	-55.06	285.16	-1.43	-56.49
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004945457	1	38	0.0	-53.86	318.95	0.28	-53.58
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945458	0	35	0.0	-50.18	307.47	0.77	-49.41
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004945459	0	36	0.0	-76.49	313.42	-0.12	-76.61
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945460	1	38	0.0	-54.25	326.62	0.23	-54.02
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945461	0	35	0.0	-50.80	304.19	0.52	-50.28
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004945462	0	35	0.0	-70.86	304.51	-0.64	-71.50
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004945463	0	35	0.0	-52.47	301.98	-0.57	-53.04
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004945464	0	35	0.0	-50.86	301.98	-0.57	-51.43
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004945465	1	36	0.0	-58.64	308.04	-0.11	-58.75
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004945466	0	38	0.0	-73.13	325.07	0.12	-73.01
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004945467	0	38	0.0	-48.57	319.53	0.16	-48.41
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945468	1	35	0.0	-52.34	302.84	-0.64	-52.98
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004945469	0	36	0.0	-62.63	310.36	0.33	-62.30
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945470	0	34	0.0	-51.93	313.22	1.27	-50.66
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945471	0	38	0.0	-48.79	324.34	1.27	-47.52
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945472	0	38	0.0	-65.32	324.72	1.16	-64.16
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945473	0	38	0.0	-51.23	318.16	1.11	-50.12
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004945474	0	36	0.0	-72.69	310.57	-0.25	-72.94
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004945475	0	38	0.0	-71.89	320.79	-0.02	-71.91
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004945476	1	36	0.0	-55.62	311.12	0.12	-55.50
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004945477	0	38	0.0	-77.24	324.26	-0.09	-77.33
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945478	0	35	0.0	-50.69	304.18	0.51	-50.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(C)=O)=C2)CC1	REAL250004945479	0	36	0.0	-56.39	314.92	1.44	-54.95
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004945480	0	34	0.0	-74.44	304.31	0.59	-73.85
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945481	1	36	0.0	-52.70	318.36	-0.00	-52.70
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945482	0	38	0.0	-61.93	328.25	1.30	-60.63
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945485	0	38	0.0	-51.74	321.21	0.25	-51.49
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945486	0	38	0.0	-50.08	321.20	0.25	-49.83
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945488	1	38	0.0	-53.09	326.62	0.22	-52.87
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004945489	0	33	0.0	-72.52	295.98	-0.65	-73.17
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945490	0	38	0.0	-67.76	320.29	1.40	-66.36
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945492	1	38	0.0	-45.82	316.83	1.38	-44.44
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945494	0	35	0.0	-44.49	298.98	1.93	-42.56
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945496	0	38	0.0	-57.01	320.53	2.48	-54.53
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945497	0	38	0.0	-44.75	315.94	1.46	-43.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945499	0	38	0.0	-43.40	315.87	2.43	-40.97
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945501	0	38	0.0	-42.95	320.66	2.78	-40.17
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945502	0	38	0.0	-43.40	315.87	2.43	-40.97
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945503	0	38	0.0	-62.92	316.19	1.29	-61.63
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945504	0	38	0.0	-44.62	315.97	1.45	-43.17
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945505	0	38	0.0	-44.76	315.96	1.45	-43.31
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945506	1	38	0.0	-45.91	316.80	1.39	-44.52
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945507	0	38	0.0	-43.33	315.89	2.42	-40.91
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945511	0	36	0.0	-64.52	309.22	1.36	-63.16
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945512	1	45	0.0	-43.94	343.29	1.86	-42.08
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945513	1	45	0.0	-43.83	343.29	1.86	-41.97
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945514	0	45	0.0	-41.73	343.73	2.21	-39.52
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945515	0	43	0.0	-39.66	328.98	2.86	-36.80
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945516	0	45	0.0	-41.71	343.73	2.21	-39.50
O=C([N-]S(=O)(=O)CC1CCCCC1)C12CC(C1)C[NH2+]2	REAL250004945517	0	41	0.0	-49.18	319.30	2.31	-46.87
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945518	1	43	0.0	-45.24	338.95	1.93	-43.31
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945519	0	43	0.0	-57.98	330.53	2.47	-55.51
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945520	0	42	0.0	-68.24	321.80	1.23	-67.01
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004945521	0	40	0.0	-48.12	316.25	1.10	-47.02
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945522	0	42	0.0	-61.38	317.08	0.98	-60.40
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945523	0	41	0.0	-80.22	323.93	1.66	-78.56
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945524	0	43	0.0	-42.52	329.36	2.21	-40.31
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945525	0	43	0.0	-60.10	334.00	2.80	-57.30
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945526	0	43	0.0	-57.06	332.91	0.53	-56.53
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004945527	0	43	0.0	-60.51	334.75	1.87	-58.64
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945528	0	43	0.0	-71.36	334.17	1.81	-69.55
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945529	0	43	0.0	-39.78	324.75	1.84	-37.94
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945530	0	40	0.0	-56.93	313.01	1.20	-55.73
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004945531	0	41	0.0	-44.15	314.80	2.46	-41.69
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945532	0	41	0.0	-47.59	315.92	0.95	-46.64
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004945533	0	41	0.0	-41.87	313.52	2.43	-39.44
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCC[NH2+]1	REAL250004945534	0	40	0.0	-41.53	308.80	2.04	-39.49
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC[NH2+]CC1	REAL250004945535	0	43	0.0	-66.09	327.71	2.61	-63.48
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945538	0	39	0.0	-66.23	308.13	0.61	-65.62
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCC[NH2+]C1	REAL250004945539	0	43	0.0	-61.41	327.58	2.59	-58.82
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945540	1	42	0.0	-44.90	319.44	1.21	-43.69
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945541	1	45	0.0	-45.54	342.64	2.11	-43.43
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945542	0	42	0.0	-71.82	329.62	1.40	-70.42
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945544	1	39	0.0	-44.09	304.64	0.60	-43.49
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCCC1	REAL250004945548	1	43	0.0	-52.20	328.52	1.68	-50.52
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945549	0	45	0.0	-73.90	351.12	2.19	-71.71
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945551	0	39	0.0	-55.54	308.37	1.70	-53.84
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004945552	0	41	0.0	-42.30	318.85	2.67	-39.63
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945553	1	43	0.0	-49.66	329.19	2.17	-47.49
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945554	0	39	0.0	-42.37	303.78	0.64	-41.73
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945555	1	45	0.0	-48.28	341.32	1.93	-46.35
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC[NH2+]C1	REAL250004945556	0	40	0.0	-54.75	308.84	1.85	-52.90
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945557	0	40	0.0	-65.98	324.04	-2.32	-68.30
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945558	0	43	0.0	-41.22	340.17	3.55	-37.67
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945559	0	43	0.0	-52.12	340.04	3.26	-48.86
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945560	0	42	0.0	-39.44	325.66	2.51	-36.93
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945561	0	45	0.0	-52.23	347.22	3.08	-49.15
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945562	0	40	0.0	-39.41	318.48	2.70	-36.71
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1CCCC[NH2+]1	REAL250004945563	0	43	0.0	-39.98	327.69	2.88	-37.10
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945564	0	39	0.0	-41.68	303.70	1.67	-40.01
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945565	1	42	0.0	-44.42	320.75	1.55	-42.87
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CCC[NH2+]1	REAL250004945566	0	40	0.0	-41.33	309.54	2.04	-39.29
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CCCC[NH2+]1	REAL250004945567	0	43	0.0	-40.36	328.16	2.79	-37.57
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945568	1	42	0.0	-44.33	320.75	1.55	-42.78
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945569	1	45	0.0	-44.41	338.76	2.19	-42.22
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004945570	0	41	0.0	-71.08	321.61	2.66	-68.42
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945571	0	43	0.0	-39.76	329.01	2.85	-36.91
O=C([N-]S(=O)(=O)CC1CCCCC1)C1C[NH2+]CCO1	REAL250004945572	0	41	0.0	-64.42	319.78	1.31	-63.11
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945573	0	39	0.0	-41.33	308.50	1.99	-39.34
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945574	0	40	0.0	-66.16	312.99	1.03	-65.13
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945575	1	42	0.0	-44.50	326.14	1.37	-43.13
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CSC[NH2+]1	REAL250004945576	1	38	0.0	-38.73	308.62	1.88	-36.85
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945577	1	43	0.0	-46.76	338.31	-0.33	-47.09
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945578	0	39	0.0	-41.70	303.70	1.67	-40.03
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945579	1	45	0.0	-44.52	347.64	2.15	-42.37
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945580	0	39	0.0	-61.27	304.02	0.50	-60.77
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC[NH2+]C1	REAL250004945581	0	43	0.0	-55.96	328.25	2.32	-53.64
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945582	0	39	0.0	-42.37	303.77	0.64	-41.73
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945583	0	39	0.0	-42.38	303.78	0.64	-41.74
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945584	0	45	0.0	-40.17	336.38	2.05	-38.12
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004945586	1	40	0.0	-52.01	309.84	1.13	-50.88
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC[NH2+]1	REAL250004945588	0	43	0.0	-46.54	328.14	2.60	-43.94
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945590	0	40	0.0	-62.42	320.43	0.17	-62.25
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945591	0	45	0.0	-63.30	342.49	1.79	-61.51
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945592	0	42	0.0	-65.00	326.10	1.35	-63.65
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945593	0	42	0.0	-40.40	318.98	1.21	-39.19
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(F)CC[NH2+]C1	REAL250004945594	0	40	0.0	-55.23	314.93	1.87	-53.36
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945595	1	39	0.0	-44.20	304.64	0.61	-43.59
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945596	0	43	0.0	-40.43	329.53	2.39	-38.04
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945599	0	45	0.0	-68.95	333.07	1.75	-67.20
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C[NH2+]C1	REAL250004945600	0	40	0.0	-54.65	311.38	1.54	-53.11
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945601	0	40	0.0	-63.22	319.05	-0.08	-63.30
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945602	0	38	0.0	-43.40	314.24	2.49	-40.91
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945603	0	45	0.0	-40.70	347.78	3.43	-37.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004945604	0	43	0.0	-49.41	327.88	2.85	-46.56
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945605	0	42	0.0	-40.15	325.38	2.51	-37.64
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945606	0	45	0.0	-39.80	346.88	3.27	-36.53
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945607	0	43	0.0	-38.08	335.37	3.23	-34.85
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945608	0	43	0.0	-64.64	329.13	2.62	-62.02
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1C[NH2+]CCO1	REAL250004945609	0	41	0.0	-64.48	319.77	1.31	-63.17
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004945611	0	43	0.0	-44.01	328.59	1.75	-42.26
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945612	1	43	0.0	-44.35	336.07	2.16	-42.19
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1C[NH2+]CCO1	REAL250004945614	0	41	0.0	-64.50	319.77	1.31	-63.19
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CCC1	REAL250004945615	1	43	0.0	-45.31	332.52	1.94	-43.37
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945616	0	42	0.0	-56.39	325.76	2.38	-54.01
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945617	0	42	0.0	-42.73	319.95	2.36	-40.37
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945618	0	40	0.0	-64.81	312.42	1.00	-63.81
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945619	0	42	0.0	-62.35	320.31	1.14	-61.21
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945621	0	45	0.0	-66.72	351.37	3.28	-63.44
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CSC[NH2+]1	REAL250004945622	1	38	0.0	-39.50	310.79	1.89	-37.61
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945623	0	43	0.0	-43.43	324.60	2.69	-40.74
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945625	0	41	0.0	-40.04	315.82	-0.75	-40.79
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945626	0	43	0.0	-40.41	336.68	-0.23	-40.64
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945627	1	40	0.0	-44.44	315.33	1.50	-42.94
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945628	0	42	0.0	-67.96	325.30	1.13	-66.83
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945629	0	39	0.0	-41.73	303.69	1.67	-40.06
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004945630	0	40	0.0	-49.46	316.60	2.15	-47.31
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945631	1	45	0.0	-44.59	347.63	2.15	-42.44
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945634	0	43	0.0	-67.25	329.35	1.62	-65.63
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC[NH2+]C1	REAL250004945635	0	38	0.0	-66.57	303.83	1.76	-64.81
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CCC[NH2+]C1	REAL250004945636	0	41	0.0	-66.00	319.02	2.65	-63.35
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945637	1	40	0.0	-44.07	317.88	1.14	-42.93
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1CCC[NH2+]C1	REAL250004945640	0	43	0.0	-61.43	327.58	2.59	-58.84
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945641	0	40	0.0	-74.90	331.15	1.19	-73.71
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945642	0	43	0.0	-40.84	333.72	2.18	-38.66
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945643	0	43	0.0	-40.72	333.71	2.18	-38.54
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945644	1	45	0.0	-48.46	334.33	1.78	-46.68
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945645	0	43	0.0	-67.73	341.38	0.01	-67.72
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945646	0	43	0.0	-67.37	337.06	1.83	-65.54
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945647	0	43	0.0	-69.99	333.76	1.74	-68.25
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004945648	0	43	0.0	-55.14	330.79	1.61	-53.53
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945649	0	45	0.0	-63.86	344.55	2.16	-61.70
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004945650	0	43	0.0	-64.32	335.03	2.06	-62.26
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945651	0	42	0.0	-53.19	330.05	2.55	-50.64
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC=CC1	REAL250004945653	1	41	0.0	-50.33	320.47	1.62	-48.71
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945654	0	39	0.0	-66.76	314.59	0.66	-66.10
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945655	0	43	0.0	-52.62	342.85	3.10	-49.52
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945657	0	43	0.0	-60.75	330.48	1.54	-59.21
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCCC3)C[C@@H]12	REAL250004945658	0	41	0.0	-68.01	325.22	1.75	-66.26
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945662	0	45	0.0	-40.03	335.97	2.07	-37.96
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945663	0	45	0.0	-40.17	336.38	2.05	-38.12
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945665	0	42	0.0	-41.64	322.23	1.44	-40.20
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945666	0	42	0.0	-41.43	322.23	1.44	-39.99
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945667	0	43	0.0	-53.99	329.15	1.59	-52.40
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945670	1	42	0.0	-44.62	326.13	1.37	-43.25
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945671	0	42	0.0	-69.80	330.47	1.18	-68.62
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945672	0	43	0.0	-47.57	329.61	2.08	-45.49
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945673	0	37	0.0	-63.12	296.97	0.58	-62.54
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC([NH3+])C1	REAL250004945674	0	43	0.0	-66.08	332.19	1.55	-64.53
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCCC3)C[C@H]12	REAL250004945675	0	41	0.0	-76.76	323.99	1.77	-74.99
O=C([N-]S(=O)(=O)CC1CCCCC1)C1C=CC[NH2+]C1	REAL250004945676	0	41	0.0	-58.20	319.20	2.45	-55.75
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C[NH2+]1	REAL250004945677	0	43	0.0	-55.83	329.58	2.48	-53.35
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945678	1	34	0.0	-48.02	304.08	-0.63	-48.65
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945680	0	34	0.0	-45.20	305.09	0.66	-44.54
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945681	1	34	0.0	-48.34	304.46	-0.70	-49.04
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945682	1	34	0.0	-47.98	304.08	-0.63	-48.61
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945683	1	40	0.0	-45.36	317.02	-1.24	-46.60
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945684	1	40	0.0	-47.06	316.06	-0.99	-48.05
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945685	0	40	0.0	-42.81	317.46	-0.89	-43.70
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945686	0	38	0.0	-41.39	302.96	-0.31	-41.70
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945687	0	40	0.0	-43.07	317.46	-0.89	-43.96
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945688	0	41	0.0	-38.99	319.51	0.45	-38.54
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)[C@H]2C[C@H]21	REAL250004945689	0	39	0.0	-74.41	313.97	-0.78	-75.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004945690	0	41	0.0	-50.52	316.36	0.37	-50.15
O=C([N-]S(=O)(=O)C1CCOCC1)C12CCC1CC[NH2+]2	REAL250004945691	0	39	0.0	-50.92	307.56	-0.01	-50.93
O=C([N-]S(=O)(=O)C1CCOCC1)C12CC(C1)C[NH2+]2	REAL250004945693	0	36	0.0	-51.50	293.04	-0.79	-52.29
O=C([N-]S(=O)(=O)C1CCOCC1)C12CCC(C[NH2+]1)C2	REAL250004945694	0	39	0.0	-49.58	308.03	-0.21	-49.79
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945695	1	38	0.0	-46.81	312.80	-1.21	-48.02
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945696	0	43	0.0	-42.94	338.96	-0.11	-43.05
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945697	0	43	0.0	-43.15	338.95	-0.11	-43.26
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945698	0	41	0.0	-61.56	325.78	0.50	-61.06
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945699	0	38	0.0	-58.03	298.67	-0.73	-58.76
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CCC[NH2+]CC1	REAL250004945700	0	39	0.0	-75.48	307.66	0.35	-75.13
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945701	0	37	0.0	-69.20	295.65	-1.91	-71.11
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945702	0	43	0.0	-67.81	326.03	-1.10	-68.91
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945703	0	41	0.0	-61.19	319.65	-0.36	-61.55
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945704	0	35	0.0	-49.42	289.98	-2.00	-51.42
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945705	0	37	0.0	-42.07	290.65	-1.89	-43.96
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945706	0	36	0.0	-81.77	297.65	-1.44	-83.21
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945707	0	38	0.0	-46.87	304.62	-1.04	-47.91
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)[NH3+]	REAL250004945708	0	43	0.0	-48.79	324.95	-0.23	-49.02
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945709	1	38	0.0	-52.61	320.84	-1.25	-53.86
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945710	0	41	0.0	-74.93	316.98	-0.89	-75.82
CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC[NH2+]1	REAL250004945711	0	41	0.0	-49.71	317.51	0.81	-48.90
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945712	0	38	0.0	-61.26	307.73	-0.31	-61.57
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CO1	REAL250004945713	0	35	0.0	-79.05	302.61	-2.11	-81.16
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945715	0	38	0.0	-58.01	306.76	-2.61	-60.62
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945716	0	38	0.0	-58.09	307.60	-1.13	-59.22
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCOCC3)(C1)C2	REAL250004945717	0	39	0.0	-85.62	318.55	-0.71	-86.33
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945718	0	41	0.0	-57.92	322.66	0.18	-57.74
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945719	0	38	0.0	-72.10	307.90	-1.29	-73.39
O=C([N-]S(=O)(=O)C1CCOCC1)C(F)C1CC[NH2+]C1	REAL250004945720	0	38	0.0	-53.60	306.95	-0.61	-54.21
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945721	0	39	0.0	-52.50	310.26	-3.29	-55.79
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945723	0	38	0.0	-41.69	298.50	-1.26	-42.95
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945724	0	41	0.0	-69.07	322.10	-0.85	-69.92
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945725	0	41	0.0	-47.19	311.32	-0.91	-48.10
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945726	0	41	0.0	-58.23	315.52	-1.07	-59.30
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945727	0	41	0.0	-70.76	322.91	-0.78	-71.54
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[NH2+]1	REAL250004945728	0	41	0.0	-65.18	322.43	0.21	-64.97
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945729	0	35	0.0	-57.78	286.75	-1.90	-59.68
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945730	0	39	0.0	-66.97	309.10	-1.89	-68.86
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004945731	0	36	0.0	-44.76	291.99	-0.30	-45.06
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945732	0	36	0.0	-49.90	289.65	-2.16	-52.06
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945734	0	41	0.0	-54.68	335.58	0.96	-53.72
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=CO1	REAL250004945735	1	34	0.0	-56.78	293.20	-5.65	-62.43
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1(F)F	REAL250004945736	0	35	0.0	-59.28	298.21	-1.79	-61.07
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004945737	0	36	0.0	-42.96	287.08	-0.68	-43.64
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945738	0	41	0.0	-54.86	323.07	0.02	-54.84
O=C([N-]S(=O)(=O)C1CCOCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004945739	0	39	0.0	-73.84	309.75	0.31	-73.53
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004945740	0	39	0.0	-60.99	301.93	-0.43	-61.42
O=C([N-]S(=O)(=O)C1CCOCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004945741	0	39	0.0	-50.36	308.29	0.34	-50.02
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC[NH2+]1	REAL250004945742	0	35	0.0	-42.77	283.26	-1.04	-43.81
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC[NH2+]CC1	REAL250004945743	0	38	0.0	-67.27	301.45	-0.48	-67.75
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945746	0	34	0.0	-67.29	281.97	-2.53	-69.82
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1	REAL250004945747	0	38	0.0	-88.47	319.36	-0.19	-88.66
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC[NH2+]C1	REAL250004945748	0	38	0.0	-63.29	301.31	-0.51	-63.80
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945749	1	37	0.0	-45.88	294.60	-1.60	-47.48
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945750	1	40	0.0	-45.48	317.45	-1.28	-46.76
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945751	0	37	0.0	-72.74	303.47	-1.74	-74.48
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945753	1	34	0.0	-45.65	278.37	-2.50	-48.15
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945755	0	43	0.0	-42.30	334.98	0.53	-41.77
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945757	0	43	0.0	-77.05	346.47	-0.17	-77.22
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004945759	1	38	0.0	-54.51	302.25	-1.42	-55.93
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945760	0	38	0.0	-77.83	319.37	-0.20	-78.03
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945761	0	40	0.0	-74.68	324.97	-0.96	-75.64
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945766	0	41	0.0	-64.56	319.11	0.21	-64.35
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945767	0	34	0.0	-56.95	282.22	-1.44	-58.39
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004945768	0	36	0.0	-40.28	292.05	-0.39	-40.67
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945769	1	38	0.0	-52.30	302.93	-0.94	-53.24
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945770	0	34	0.0	-43.83	277.63	-2.50	-46.33
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945771	1	40	0.0	-50.78	315.17	-1.22	-52.00
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC[NH2+]C1	REAL250004945772	0	35	0.0	-55.85	282.60	-1.28	-57.13
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945773	0	35	0.0	-66.87	297.89	-5.46	-72.33
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945774	0	40	0.0	-64.14	314.85	-2.63	-66.77
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945775	0	38	0.0	-42.88	313.90	0.45	-42.43
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945776	0	41	0.0	-61.03	315.54	-1.04	-62.07
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945777	0	38	0.0	-53.48	313.77	0.16	-53.32
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945779	0	37	0.0	-40.95	299.51	-0.64	-41.59
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945780	0	40	0.0	-53.59	321.07	-0.06	-53.65
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945781	0	35	0.0	-40.89	292.21	-0.40	-41.29
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1CCCC[NH2+]1	REAL250004945782	0	38	0.0	-41.83	302.05	-0.35	-42.18
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945783	1	38	0.0	-49.19	323.11	-1.27	-50.46
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945784	0	34	0.0	-43.19	277.43	-1.44	-44.63
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945785	1	37	0.0	-45.86	294.49	-1.56	-47.42
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CCC[NH2+]1	REAL250004945786	0	35	0.0	-42.99	282.64	-1.11	-44.10
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CCCC[NH2+]1	REAL250004945788	0	38	0.0	-41.81	301.90	-0.31	-42.12
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945789	1	38	0.0	-49.09	323.11	-1.27	-50.36
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945790	1	37	0.0	-46.40	293.18	-1.89	-48.29
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945791	1	40	0.0	-46.07	312.49	-0.93	-47.00
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004945792	0	36	0.0	-71.81	295.45	-0.45	-72.26
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945793	0	38	0.0	-40.86	302.74	-0.25	-41.11
O=C([N-]S(=O)(=O)C1CCOCC1)C1C[NH2+]CCO1	REAL250004945794	0	36	0.0	-66.21	293.63	-1.84	-68.05
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945795	0	34	0.0	-42.94	282.34	-1.15	-44.09
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945796	0	35	0.0	-67.34	286.71	-2.07	-69.41
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945797	1	37	0.0	-46.05	299.99	-1.77	-47.82
O=C([N-]S(=O)(=O)C1CCOCC1)C1CSC[NH2+]1	REAL250004945798	1	33	0.0	-42.17	284.31	-1.25	-43.42
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945799	1	38	0.0	-48.21	312.16	-3.47	-51.68
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945800	0	34	0.0	-43.19	277.55	-1.49	-44.68
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945801	1	40	0.0	-45.97	321.49	-0.99	-46.96
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945803	0	41	0.0	-67.37	319.10	0.19	-67.18
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945804	0	34	0.0	-62.56	277.87	-2.65	-65.21
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[NH2+]CC1	REAL250004945805	0	41	0.0	-55.51	315.16	-0.14	-55.65
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC[NH2+]C1	REAL250004945806	0	41	0.0	-44.77	315.14	0.10	-44.67
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[NH2+]C1	REAL250004945807	0	38	0.0	-55.54	301.61	-0.77	-56.31
CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[NH2+]C1	REAL250004945808	0	41	0.0	-56.01	312.67	0.46	-55.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945809	0	34	0.0	-43.58	277.51	-2.46	-46.04
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945810	0	34	0.0	-43.83	277.51	-2.46	-46.29
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945811	0	41	0.0	-78.82	322.17	-0.88	-79.70
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945812	0	41	0.0	-61.06	315.52	-1.04	-62.10
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945813	0	40	0.0	-41.51	310.23	-1.09	-42.60
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004945815	1	35	0.0	-53.76	284.06	-1.93	-55.69
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC[NH2+]1	REAL250004945817	0	38	0.0	-48.79	301.87	-0.50	-49.29
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945818	0	39	0.0	-41.25	310.47	-1.91	-43.16
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945821	0	35	0.0	-63.43	294.28	-2.97	-66.40
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945822	0	40	0.0	-64.62	316.43	-1.32	-65.94
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945823	0	37	0.0	-66.46	299.94	-1.79	-68.25
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCCC[NH2+]1	REAL250004945824	0	41	0.0	-40.22	313.14	0.27	-39.95
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945825	0	37	0.0	-41.66	292.83	-1.93	-43.59
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004945826	0	35	0.0	-82.13	302.30	-2.11	-84.24
O=C([N-]S(=O)(=O)C1CCOCC1)C12CCC(CC1)[NH2+]2	REAL250004945827	0	39	0.0	-48.82	308.02	-0.31	-49.13
O=C([N-]S(=O)(=O)C1CCOCC1)C1(F)CC[NH2+]C1	REAL250004945828	0	35	0.0	-56.24	288.72	-1.24	-57.48
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945829	0	40	0.0	-63.13	314.41	-2.94	-66.07
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945830	1	34	0.0	-45.71	278.37	-2.50	-48.21
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945831	0	38	0.0	-41.87	303.26	-0.71	-42.58
O=C([N-]S(=O)(=O)C1CCOCC1)C1C[NH2+]CC12CC2	REAL250004945833	0	39	0.0	-60.64	313.39	-0.12	-60.76
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945835	0	40	0.0	-69.88	306.92	-1.39	-71.27
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC12CC[NH2+]C2	REAL250004945836	0	39	0.0	-60.82	315.41	0.07	-60.75
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)C[NH2+]C1	REAL250004945837	0	35	0.0	-56.25	285.11	-1.56	-57.81
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945838	0	35	0.0	-67.62	290.47	-3.13	-70.75
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945839	0	33	0.0	-45.00	288.09	-0.65	-45.65
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945843	0	42	0.0	-62.96	333.35	-1.57	-64.53
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945844	1	43	0.0	-45.29	335.37	-0.61	-45.90
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945845	0	40	0.0	-42.24	321.63	0.29	-41.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004945846	0	38	0.0	-51.10	300.09	-0.27	-51.37
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945847	0	37	0.0	-41.49	299.23	-0.64	-42.13
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945848	0	40	0.0	-41.17	320.73	0.12	-41.05
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945849	0	38	0.0	-39.49	309.10	0.12	-39.37
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945850	0	39	0.0	-70.61	313.39	-1.22	-71.83
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945851	0	41	0.0	-58.35	317.79	0.07	-58.28
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945852	0	38	0.0	-65.70	302.85	-0.48	-66.18
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[NH2+]CCO1	REAL250004945853	0	36	0.0	-66.21	293.65	-1.84	-68.05
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004945855	0	38	0.0	-45.27	302.32	-1.35	-46.62
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)C[NH2+]CCO1	REAL250004945856	0	39	0.0	-45.83	307.51	-2.03	-47.86
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945857	1	38	0.0	-45.77	309.81	-0.94	-46.71
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945858	0	41	0.0	-67.03	325.30	0.29	-66.74
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945860	1	41	0.0	-46.53	334.30	-0.43	-46.96
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1C[NH2+]CCO1	REAL250004945861	0	36	0.0	-66.25	293.51	-1.79	-68.04
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945862	0	43	0.0	-41.42	326.13	-0.70	-42.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004945863	0	41	0.0	-58.71	314.16	-0.02	-58.73
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCC1	REAL250004945864	1	38	0.0	-48.99	300.60	-1.12	-50.11
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945865	0	37	0.0	-57.61	299.61	-0.77	-58.38
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945867	0	37	0.0	-44.26	293.80	-0.79	-45.05
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945868	0	35	0.0	-65.76	286.10	-2.10	-67.86
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC[NH2+]1	REAL250004945869	0	41	0.0	-51.13	314.20	0.28	-50.85
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945870	0	37	0.0	-63.57	294.16	-2.01	-65.58
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945872	0	38	0.0	-44.09	310.87	-0.16	-44.25
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC[NH2+]CC1	REAL250004945873	0	41	0.0	-71.86	312.76	-0.03	-71.89
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945874	0	41	0.0	-45.96	315.21	0.07	-45.89
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCC[NH2+]C1	REAL250004945875	0	41	0.0	-56.11	312.45	0.05	-56.06
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CC=N1	REAL250004945876	0	37	0.0	-69.72	314.70	-2.04	-71.76
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945877	0	40	0.0	-67.69	325.21	0.14	-67.55
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945880	1	43	0.0	-46.22	339.05	-0.47	-46.69
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945881	0	41	0.0	-61.88	323.77	-0.81	-62.69
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945882	0	43	0.0	-41.43	326.02	-0.66	-42.09
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CSC[NH2+]1	REAL250004945883	1	33	0.0	-42.10	284.30	-1.25	-43.35
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945884	0	38	0.0	-45.09	298.56	-0.45	-45.54
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945886	1	41	0.0	-54.75	322.08	-0.74	-55.49
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCOC1	REAL250004945887	1	39	0.0	-46.75	313.09	-3.09	-49.84
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945888	0	43	0.0	-42.72	330.62	-0.51	-43.23
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945890	0	36	0.0	-42.04	289.57	-3.85	-45.89
O=C([N-]S(=O)(=O)C1CCOCC1)C1C2[NH2+]CCOC21	REAL250004945891	1	37	0.0	-48.19	292.54	-1.99	-50.18
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945892	0	38	0.0	-41.95	310.41	-3.33	-45.28
O=C([N-]S(=O)(=O)C1CCOCC1)C1C2CCC[NH2+]C21	REAL250004945893	0	39	0.0	-60.90	310.20	0.26	-60.64
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945894	1	35	0.0	-48.71	285.92	-1.76	-50.47
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945895	1	41	0.0	-55.52	316.44	-0.83	-56.35
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945896	0	41	0.0	-61.02	317.96	-0.35	-61.37
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945897	0	37	0.0	-76.89	314.39	-1.99	-78.88
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945898	1	39	0.0	-51.54	317.11	-3.04	-54.58
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945899	0	39	0.0	-65.20	306.86	-2.43	-67.63
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945900	0	37	0.0	-68.84	299.15	-2.02	-70.86
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945901	0	41	0.0	-61.16	325.85	0.43	-60.73
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945902	0	34	0.0	-43.13	277.43	-1.44	-44.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945903	0	35	0.0	-52.05	288.69	-0.70	-52.75
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945904	1	40	0.0	-46.07	321.36	-0.95	-47.02
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[C@H](O)C1	REAL250004945906	1	39	0.0	-53.40	311.38	-4.81	-58.21
O=C([N-]S(=O)(=O)C1CCOCC1)C12COC(C[NH2+]1)C2	REAL250004945908	0	37	0.0	-48.62	299.85	-2.65	-51.27
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945909	0	38	0.0	-69.73	303.80	-1.47	-71.20
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC[NH2+]C1	REAL250004945910	0	33	0.0	-68.33	277.56	-1.34	-69.67
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CCC[NH2+]C1	REAL250004945911	0	36	0.0	-67.95	292.75	-0.45	-68.40
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945912	1	35	0.0	-45.52	291.73	-2.00	-47.52
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1CCC[NH2+]C1	REAL250004945915	0	38	0.0	-63.30	301.31	-0.51	-63.81
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945916	0	39	0.0	-70.79	319.05	-0.90	-71.69
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=CO1	REAL250004945917	0	35	0.0	-53.09	298.69	-2.20	-55.29
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945918	0	41	0.0	-63.51	322.17	0.09	-63.42
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945919	1	39	0.0	-51.53	317.02	-3.02	-54.55
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945920	0	41	0.0	-43.68	311.58	0.23	-43.45
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945921	0	41	0.0	-63.71	322.16	0.09	-63.62
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945922	0	35	0.0	-75.80	305.00	-1.95	-77.75
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945923	0	38	0.0	-41.89	303.26	-0.71	-42.60
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945924	0	38	0.0	-41.67	303.76	-0.73	-42.40
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945925	0	38	0.0	-42.32	309.75	-0.15	-42.47
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C[NH2+]1	REAL250004945926	0	41	0.0	-43.31	316.24	0.31	-43.00
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)OC=C1	REAL250004945927	0	35	0.0	-50.13	297.06	-2.27	-52.40
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)[NH2+]C1	REAL250004945928	0	41	0.0	-46.39	315.23	0.07	-46.32
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945929	1	40	0.0	-51.15	308.16	-1.36	-52.51
O=C([N-]S(=O)(=O)C1CCOCC1)C1(CF)CC[NH2+]C1	REAL250004945930	0	38	0.0	-57.31	306.14	-0.43	-57.74
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)[NH2+]C1	REAL250004945931	0	41	0.0	-46.32	315.19	0.06	-46.26
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945932	0	38	0.0	-68.72	315.23	-3.13	-71.85
O=C([N-]S(=O)(=O)C1CCOCC1)C1[NH2+]CCC12CC2	REAL250004945933	0	39	0.0	-44.52	311.32	0.35	-44.17
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945935	0	39	0.0	-69.72	318.87	-0.94	-70.66
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945936	0	38	0.0	-68.91	310.91	-1.33	-70.24
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945937	0	41	0.0	-73.93	329.62	-0.51	-74.44
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945938	0	38	0.0	-71.14	307.50	-1.36	-72.50
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004945939	0	38	0.0	-55.58	302.80	-1.58	-57.16
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945940	1	37	0.0	-39.96	311.51	-2.35	-42.31
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)[NH2+]1	REAL250004945941	0	41	0.0	-39.02	322.43	0.48	-38.54
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945942	0	40	0.0	-65.39	318.39	-0.98	-66.37
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945943	0	38	0.0	-65.73	308.76	-1.04	-66.77
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945944	0	37	0.0	-54.58	303.90	-0.59	-55.17
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945945	0	41	0.0	-69.07	322.10	-0.85	-69.92
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC[NH2+]C1	REAL250004945947	0	41	0.0	-54.32	321.08	-0.03	-54.35
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945948	0	41	0.0	-42.23	323.84	0.02	-42.21
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945949	0	41	0.0	-42.19	323.84	0.03	-42.16
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCO1	REAL250004945950	0	39	0.0	-51.03	310.83	-2.67	-53.70
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC=CC1	REAL250004945951	1	36	0.0	-53.02	294.44	-1.54	-54.56
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945952	0	34	0.0	-67.77	288.44	-2.48	-70.25
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945953	0	43	0.0	-57.06	328.92	-0.29	-57.35
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCCC1	REAL250004945954	1	41	0.0	-47.27	321.34	-0.43	-47.70
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[C@@H]([NH3+])C1	REAL250004945956	0	41	0.0	-71.86	322.04	-0.96	-72.82
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945957	1	41	0.0	-48.24	334.02	-2.51	-50.75
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945958	0	41	0.0	-43.20	323.72	-0.03	-43.23
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)CO1	REAL250004945959	0	39	0.0	-70.15	315.74	-3.10	-73.25
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945960	0	38	0.0	-54.10	316.70	-0.04	-54.14
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945961	0	41	0.0	-67.34	319.21	0.15	-67.19
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945962	1	43	0.0	-43.68	327.84	-0.51	-44.19
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945963	0	41	0.0	-69.14	322.03	-0.84	-69.98
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945965	0	37	0.0	-83.33	315.30	-2.11	-85.44
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=NO1	REAL250004945967	1	34	0.0	-83.72	296.79	-2.86	-86.58
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945968	0	38	0.0	-56.41	301.55	-1.33	-57.74
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCOCC3)C[C@@H]12	REAL250004945970	0	36	0.0	-69.12	298.94	-1.35	-70.47
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945973	0	43	0.0	-43.16	334.61	-0.38	-43.54
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004945974	0	39	0.0	-50.21	307.78	-1.29	-51.50
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945975	0	35	0.0	-70.36	301.04	-3.97	-74.33
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=NN1	REAL250004945975	1	35	0.0	-86.34	300.94	-3.96	-90.30
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945976	0	41	0.0	-38.91	319.40	0.49	-38.42
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945978	0	40	0.0	-41.51	309.71	-1.03	-42.54
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945979	0	40	0.0	-42.50	312.61	-1.14	-43.64
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945980	0	41	0.0	-38.91	319.40	0.49	-38.42
CC12CC(C(=O)[N-]S(=O)(=O)C3CCOCC3)(C1)[NH2+]C2	REAL250004945981	0	39	0.0	-50.35	314.80	-0.29	-50.64
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945982	0	43	0.0	-42.83	334.61	-0.38	-43.21
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945983	0	41	0.0	-51.36	319.03	0.19	-51.17
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CCOCC1)C[NH2+]C2	REAL250004945985	0	39	0.0	-64.73	313.64	-0.07	-64.80
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945986	0	39	0.0	-45.42	302.39	-3.16	-48.58
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945987	0	37	0.0	-42.69	295.96	-1.66	-44.35
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945988	0	37	0.0	-42.91	295.96	-1.66	-44.57
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945989	0	38	0.0	-51.85	303.57	-1.56	-53.41
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CCOCC3)(C1)OC2	REAL250004945990	0	37	0.0	-75.10	304.93	-3.67	-78.77
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945994	1	37	0.0	-46.12	299.87	-1.73	-47.85
CC1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CC[NH2+]C1	REAL250004945995	0	41	0.0	-55.31	317.48	-0.19	-55.50
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945996	0	37	0.0	-70.80	304.32	-1.97	-72.77
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945997	0	38	0.0	-47.33	302.78	-1.21	-48.54
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945998	0	39	0.0	-59.41	309.42	-1.19	-60.60
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004945999	0	39	0.0	-72.66	308.48	-0.12	-72.78
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)CO1	REAL250004946000	0	39	0.0	-68.51	314.74	-3.18	-71.69
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC[NH2+]CCC1	REAL250004946001	0	39	0.0	-70.56	307.58	0.19	-70.37
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC([NH3+])C1	REAL250004946002	0	38	0.0	-67.24	305.92	-1.55	-68.79
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004946003	0	39	0.0	-69.96	315.69	-0.66	-70.62
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004946004	0	41	0.0	-56.09	318.29	-0.21	-56.30
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004946005	0	41	0.0	-67.21	324.21	-1.00	-68.21
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC=CC1	REAL250004946006	0	39	0.0	-57.93	308.82	-0.22	-58.15
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC[NH2+]C12CC2	REAL250004946007	0	39	0.0	-57.11	313.29	-0.09	-57.20
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004946008	0	38	0.0	-80.05	312.18	-1.33	-81.38
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004946009	0	38	0.0	-70.29	313.49	-1.29	-71.58
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCOCC3)C[C@H]12	REAL250004946010	0	36	0.0	-78.02	297.83	-1.36	-79.38
O=C([N-]S(=O)(=O)C1CCOCC1)C1C=CC[NH2+]C1	REAL250004946011	0	36	0.0	-59.26	292.93	-0.65	-59.91
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004946013	1	39	0.0	-40.84	309.88	-1.67	-42.51
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004946014	0	39	0.0	-42.44	305.14	0.00	-42.44
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C[NH2+]1	REAL250004946015	0	38	0.0	-57.48	303.43	-0.67	-58.15
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946016	1	38	0.0	-51.17	318.68	-0.12	-51.29
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946017	1	38	0.0	-48.67	319.33	-0.37	-49.04
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946018	0	38	0.0	-46.38	319.77	-0.02	-46.40
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946019	0	36	0.0	-45.84	305.30	0.56	-45.28
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946020	0	38	0.0	-47.36	319.77	-0.02	-47.38
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946021	0	39	0.0	-43.41	321.70	1.36	-42.05
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)[C@H]2C[C@H]21	REAL250004946022	0	37	0.0	-76.55	316.09	0.08	-76.47
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC1	REAL250004946023	0	39	0.0	-51.75	318.67	1.26	-50.49
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12CCC1CC[NH2+]2	REAL250004946024	0	37	0.0	-52.38	309.63	0.86	-51.52
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12CC(C1)C[NH2+]2	REAL250004946026	0	34	0.0	-53.03	295.34	0.08	-52.95
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12CCC(C[NH2+]1)C2	REAL250004946027	0	37	0.0	-51.11	310.32	0.67	-50.44
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946028	1	36	0.0	-50.59	314.99	-0.30	-50.89
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946029	0	41	0.0	-46.55	341.27	0.76	-45.79
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946030	0	41	0.0	-46.49	341.26	0.76	-45.73
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946031	0	39	0.0	-64.98	328.09	1.37	-63.61
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946032	0	36	0.0	-60.76	305.77	0.23	-60.53
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CCC[NH2+]CC1	REAL250004946033	0	37	0.0	-78.03	309.99	1.22	-76.81
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946034	0	35	0.0	-72.97	297.84	-1.00	-73.97
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946035	0	41	0.0	-56.21	328.02	-0.24	-56.45
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946036	0	39	0.0	-63.80	320.90	0.51	-63.29
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946037	0	33	0.0	-52.99	292.29	-1.13	-54.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946038	0	35	0.0	-45.52	292.84	-0.96	-46.48
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946039	0	34	0.0	-84.04	299.97	-0.57	-84.61
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946040	0	36	0.0	-50.65	306.81	-0.13	-50.78
CC(C)C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C(C)[NH3+]	REAL250004946041	0	41	0.0	-49.98	326.99	0.24	-49.74
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946042	1	36	0.0	-55.91	323.03	-0.34	-56.25
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946043	0	39	0.0	-77.90	319.17	0.02	-77.88
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC[NH2+]1	REAL250004946044	0	39	0.0	-51.30	319.64	1.53	-49.77
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946045	0	36	0.0	-65.28	310.04	0.56	-64.72
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=CO1	REAL250004946046	0	33	0.0	-82.54	304.92	-1.23	-83.77
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946048	0	36	0.0	-74.46	310.38	-1.65	-76.11
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946049	0	36	0.0	-64.90	310.79	-0.35	-65.25
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=N3)(C1)C2	REAL250004946050	0	37	0.0	-88.22	321.07	0.15	-88.07
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946051	0	39	0.0	-61.57	321.62	1.02	-60.55
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946052	0	36	0.0	-75.69	310.20	-0.42	-76.11
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946053	0	37	0.0	-54.38	312.59	-2.42	-56.80
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946054	0	36	0.0	-42.64	300.82	-0.40	-43.04
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946055	0	39	0.0	-73.08	324.37	0.03	-73.05
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946056	0	39	0.0	-52.26	313.51	0.01	-52.25
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946057	0	39	0.0	-62.85	317.83	-0.19	-63.04
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946058	0	39	0.0	-73.75	325.22	0.09	-73.66
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[NH2+]1	REAL250004946059	0	39	0.0	-68.05	324.74	1.10	-66.95
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946060	0	33	0.0	-62.17	289.07	-1.03	-63.20
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946061	0	37	0.0	-69.96	311.58	-1.01	-70.97
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004946062	0	34	0.0	-49.55	291.02	0.20	-49.35
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946063	0	34	0.0	-52.84	291.92	-1.27	-54.11
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946064	0	39	0.0	-58.10	337.77	1.87	-56.23
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)N=CO1	REAL250004946065	1	32	0.0	-61.82	295.52	-4.79	-66.61
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004946066	0	34	0.0	-45.78	289.39	0.20	-45.58
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946067	0	39	0.0	-58.40	325.24	0.93	-57.47
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004946068	0	37	0.0	-41.86	300.85	1.61	-40.25
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004946069	0	37	0.0	-64.39	304.25	0.44	-63.95
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004946070	0	37	0.0	-51.96	310.62	1.17	-50.79
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCC[NH2+]1	REAL250004946071	0	33	0.0	-46.41	284.83	-0.20	-46.61
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC[NH2+]CC1	REAL250004946072	0	36	0.0	-70.88	303.75	0.38	-70.50
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946075	0	32	0.0	-71.12	284.16	-1.62	-72.74
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCC[NH2+]C1	REAL250004946076	0	36	0.0	-66.02	303.62	0.36	-65.66
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946077	1	35	0.0	-49.12	296.79	-0.68	-49.80
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946078	1	38	0.0	-51.18	318.68	-0.12	-51.30
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946079	0	35	0.0	-76.48	305.66	-0.83	-77.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946081	1	32	0.0	-48.94	280.68	-1.62	-50.56
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946083	0	41	0.0	-47.38	335.95	1.68	-45.70
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946084	0	41	0.0	-80.90	348.66	0.74	-80.16
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC1	REAL250004946086	1	36	0.0	-55.80	304.56	-0.55	-56.35
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946087	0	38	0.0	-78.55	327.16	-0.05	-78.60
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946089	0	39	0.0	-68.59	321.41	1.08	-67.51
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946090	0	32	0.0	-60.42	284.41	-0.53	-60.95
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004946091	0	34	0.0	-43.76	294.27	0.54	-43.22
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946092	1	36	0.0	-53.37	305.23	-0.06	-53.43
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946093	0	32	0.0	-47.21	279.82	-1.59	-48.80
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946094	1	38	0.0	-52.76	317.36	-0.30	-53.06
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC[NH2+]C1	REAL250004946095	0	33	0.0	-59.96	284.88	-0.39	-60.35
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946096	0	33	0.0	-70.82	300.08	-4.55	-75.37
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946097	0	38	0.0	-68.41	317.15	-1.76	-70.17
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946098	0	36	0.0	-46.33	316.21	1.32	-45.01
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946099	0	39	0.0	-65.84	317.83	-0.16	-66.00
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946100	0	36	0.0	-56.96	316.08	1.03	-55.93
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946101	0	35	0.0	-44.46	301.70	0.27	-44.19
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946102	0	38	0.0	-57.07	323.26	0.85	-56.22
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946103	0	33	0.0	-44.43	294.52	0.47	-43.96
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1CCCC[NH2+]1	REAL250004946104	0	36	0.0	-45.05	303.72	0.65	-44.40
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946105	0	32	0.0	-46.64	279.73	-0.56	-47.20
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946106	1	35	0.0	-50.25	295.88	-1.02	-51.27
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1CCC[NH2+]1	REAL250004946107	0	33	0.0	-46.66	284.84	-0.19	-46.85
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1CCCC[NH2+]1	REAL250004946108	0	36	0.0	-45.03	303.74	0.66	-44.37
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946109	1	35	0.0	-49.10	296.79	-0.68	-49.78
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946110	1	38	0.0	-49.22	314.80	-0.05	-49.27
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004946111	0	34	0.0	-75.51	297.65	0.43	-75.08
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946112	0	36	0.0	-44.52	305.05	0.62	-43.90
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1C[NH2+]CCO1	REAL250004946113	0	34	0.0	-69.01	295.82	-0.92	-69.93
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946114	0	32	0.0	-46.39	284.54	-0.24	-46.63
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946115	0	33	0.0	-70.55	288.98	-1.20	-71.75
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946116	1	35	0.0	-49.92	302.18	-0.86	-50.78
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CSC[NH2+]1	REAL250004946117	1	31	0.0	-47.63	285.36	-0.37	-48.00
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946118	1	36	0.0	-52.19	314.35	-2.56	-54.75
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946119	0	32	0.0	-46.62	279.74	-0.56	-47.18
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946120	1	38	0.0	-49.86	323.68	-0.08	-49.94
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946121	0	39	0.0	-71.34	321.41	1.07	-70.27
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946122	0	32	0.0	-66.10	280.06	-1.73	-67.83
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[NH2+]CC1	REAL250004946123	0	39	0.0	-59.97	317.47	0.74	-59.23
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC[NH2+]C1	REAL250004946124	0	39	0.0	-49.36	317.45	0.99	-48.37
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[NH2+]C1	REAL250004946125	0	36	0.0	-61.17	304.29	0.10	-61.07
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[NH2+]C1	REAL250004946126	0	39	0.0	-56.16	318.88	1.38	-54.78
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946127	0	32	0.0	-47.21	279.82	-1.59	-48.80
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946128	0	32	0.0	-48.09	279.82	-1.59	-49.68
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946129	0	39	0.0	-82.23	324.36	0.04	-82.19
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946130	0	39	0.0	-65.88	317.83	-0.16	-66.04
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946131	0	38	0.0	-47.07	314.92	-0.28	-47.35
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004946133	1	33	0.0	-54.93	286.40	-1.08	-56.01
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC[NH2+]1	REAL250004946135	0	36	0.0	-50.98	304.18	0.37	-50.61
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946136	0	37	0.0	-44.75	312.79	-1.04	-45.79
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946139	0	33	0.0	-67.46	296.47	-2.06	-69.52
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946140	0	38	0.0	-67.73	318.26	-0.65	-68.38
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946141	0	35	0.0	-69.44	302.14	-0.88	-70.32
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCCC[NH2+]1	REAL250004946142	0	39	0.0	-43.32	315.65	1.06	-42.26
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946143	0	35	0.0	-64.39	294.73	-1.33	-65.72
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004946144	0	33	0.0	-84.99	304.61	-1.23	-86.22
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12CCC(CC1)[NH2+]2	REAL250004946145	0	37	0.0	-51.10	310.33	0.56	-50.54
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1(F)CC[NH2+]C1	REAL250004946146	0	33	0.0	-60.72	290.97	-0.36	-61.08
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946147	0	38	0.0	-65.22	316.72	-2.07	-67.29
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946148	1	32	0.0	-49.45	280.68	-1.62	-51.07
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946149	0	36	0.0	-46.12	305.57	0.16	-45.96
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1C[NH2+]CC12CC2	REAL250004946151	0	37	0.0	-64.24	315.70	0.75	-63.49
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946153	0	38	0.0	-73.89	309.11	-0.48	-74.37
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC12CC[NH2+]C2	REAL250004946154	0	37	0.0	-70.35	314.82	0.98	-69.37
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C[NH2+]C1	REAL250004946155	0	33	0.0	-59.93	287.42	-0.69	-60.62
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946156	0	33	0.0	-68.01	294.99	-2.33	-70.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946157	1	31	0.0	-48.39	290.28	0.26	-48.13
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946160	1	41	0.0	-51.42	336.65	0.52	-50.90
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946161	0	38	0.0	-45.68	323.82	1.20	-44.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004946162	0	36	0.0	-52.37	302.29	0.64	-51.73
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946163	0	35	0.0	-44.96	301.42	0.27	-44.69
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946164	0	38	0.0	-44.60	322.92	1.04	-43.56
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946165	0	36	0.0	-43.02	311.40	0.99	-42.03
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946166	0	37	0.0	-74.67	315.69	-0.35	-75.02
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946167	0	39	0.0	-62.01	320.11	0.95	-61.06
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946168	0	36	0.0	-69.38	305.18	0.39	-68.99
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1C[NH2+]CCO1	REAL250004946169	0	34	0.0	-69.00	295.82	-0.92	-69.92
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004946171	0	36	0.0	-48.71	304.63	-0.48	-49.19
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C[NH2+]CCO1	REAL250004946172	0	37	0.0	-49.70	309.82	-1.16	-50.86
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946173	1	36	0.0	-49.01	312.12	-0.07	-49.08
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946174	0	39	0.0	-70.73	327.61	1.16	-69.57
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946176	1	39	0.0	-50.44	336.49	0.48	-49.96
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1C[NH2+]CCO1	REAL250004946177	0	34	0.0	-68.06	295.81	-0.92	-68.98
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946178	0	41	0.0	-45.70	328.32	0.20	-45.50
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC1	REAL250004946179	0	39	0.0	-58.47	318.53	0.83	-57.64
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CCC1	REAL250004946180	1	36	0.0	-49.88	308.56	-0.29	-50.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946181	0	35	0.0	-61.16	301.80	0.15	-61.01
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946182	0	35	0.0	-46.65	298.54	0.11	-46.54
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946183	0	33	0.0	-70.11	288.40	-1.23	-71.34
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC[NH2+]1	REAL250004946184	0	39	0.0	-52.53	316.50	1.15	-51.38
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946185	0	35	0.0	-67.26	296.35	-1.09	-68.35
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCC[NH2+]CC1	REAL250004946187	0	39	0.0	-74.91	315.06	0.84	-74.07
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946188	0	39	0.0	-45.32	325.05	1.18	-44.14
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCC[NH2+]C1	REAL250004946189	0	39	0.0	-60.91	314.33	1.09	-59.82
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946190	0	38	0.0	-71.38	327.40	1.05	-70.33
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946191	1	41	0.0	-50.07	341.25	0.44	-49.63
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946192	0	39	0.0	-69.02	325.12	0.09	-68.93
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946193	0	41	0.0	-45.70	328.33	0.22	-45.48
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1CSC[NH2+]1	REAL250004946194	1	31	0.0	-44.43	286.83	-0.34	-44.77
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946195	0	36	0.0	-48.32	300.63	0.45	-47.87
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946197	1	39	0.0	-55.75	324.39	0.13	-55.62
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CCOC1	REAL250004946198	1	37	0.0	-50.05	313.03	-2.14	-52.19
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946199	0	41	0.0	-46.98	332.93	0.36	-46.62
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946200	0	34	0.0	-42.83	291.88	-3.02	-45.85
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1C2[NH2+]CCOC21	REAL250004946201	1	35	0.0	-52.05	294.85	-1.12	-53.17
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946202	0	36	0.0	-46.04	312.71	-2.46	-48.50
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1C2CCC[NH2+]C21	REAL250004946203	0	37	0.0	-64.31	312.50	1.13	-63.18
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946204	1	33	0.0	-49.22	291.37	-0.73	-49.95
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946205	1	39	0.0	-56.59	318.72	0.04	-56.55
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946206	0	39	0.0	-63.41	320.15	0.56	-62.85
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946207	1	37	0.0	-53.32	319.31	-2.15	-55.47
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946208	0	37	0.0	-68.74	309.17	-1.56	-70.30
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946209	0	35	0.0	-72.70	301.34	-1.10	-73.80
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946210	0	39	0.0	-64.43	328.09	1.37	-63.06
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946211	0	32	0.0	-46.72	279.73	-0.57	-47.29
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946212	0	33	0.0	-53.63	290.47	0.37	-53.26
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946213	1	38	0.0	-49.83	323.68	-0.08	-49.91
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[C@H](O)C1	REAL250004946215	1	37	0.0	-54.51	313.66	-3.92	-58.43
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12COC(C[NH2+]1)C2	REAL250004946217	0	35	0.0	-51.03	302.16	-1.78	-52.81
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946218	0	36	0.0	-71.93	305.33	-0.61	-72.54
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC[NH2+]C1	REAL250004946219	0	31	0.0	-70.63	279.87	-0.47	-71.10
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CCC[NH2+]C1	REAL250004946220	0	34	0.0	-69.77	295.06	0.43	-69.34
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946221	1	33	0.0	-49.39	293.92	-1.09	-50.48
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1CCC[NH2+]C1	REAL250004946224	0	36	0.0	-66.06	303.62	0.36	-65.70
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946225	0	37	0.0	-73.92	321.22	0.01	-73.91
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=CO1	REAL250004946226	0	33	0.0	-57.60	301.02	-1.33	-58.93
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946227	0	39	0.0	-65.38	324.47	0.97	-64.41
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946228	1	37	0.0	-53.26	319.35	-2.15	-55.41
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946229	0	39	0.0	-48.27	313.91	1.12	-47.15
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946230	0	39	0.0	-66.35	324.46	0.96	-65.39
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946231	0	33	0.0	-79.41	307.19	-1.04	-80.45
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946232	0	36	0.0	-45.30	305.58	0.16	-45.14
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946233	0	36	0.0	-45.57	309.75	-0.05	-45.62
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C[NH2+]1	REAL250004946234	0	39	0.0	-49.98	318.44	1.03	-48.95
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)OC=C1	REAL250004946235	0	33	0.0	-55.09	299.38	-1.39	-56.48
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)[NH2+]C1	REAL250004946236	0	39	0.0	-44.80	325.05	1.15	-43.65
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946237	1	38	0.0	-52.94	310.07	-0.48	-53.42
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)[NH2+]C1	REAL250004946238	0	39	0.0	-49.77	317.53	0.93	-48.84
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946239	0	36	0.0	-72.10	317.42	-2.22	-74.32
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1[NH2+]CCC12CC2	REAL250004946240	0	37	0.0	-47.72	313.63	1.22	-46.50
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946242	0	37	0.0	-73.37	321.04	-0.02	-73.39
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946243	0	36	0.0	-71.70	313.10	-0.41	-72.11
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946244	0	39	0.0	-77.85	331.94	0.36	-77.49
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946245	0	36	0.0	-75.38	309.81	-0.49	-75.87
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004946246	0	36	0.0	-56.56	304.99	-0.67	-57.23
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)[NH2+]1	REAL250004946247	0	39	0.0	-42.67	324.73	1.34	-41.33
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946248	0	38	0.0	-68.87	320.59	-0.07	-68.94
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946249	0	36	0.0	-68.59	311.06	-0.17	-68.76
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946250	0	35	0.0	-58.02	306.09	0.32	-57.70
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946251	0	39	0.0	-73.08	324.37	0.03	-73.05
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC[NH2+]C1	REAL250004946253	0	39	0.0	-70.59	324.20	0.84	-69.75
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946254	0	39	0.0	-46.93	325.99	0.83	-46.10
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946255	0	39	0.0	-45.98	326.15	0.89	-45.09
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCO1	REAL250004946256	0	37	0.0	-52.41	313.90	-1.84	-54.25
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC=CC1	REAL250004946257	1	34	0.0	-54.14	296.62	-0.62	-54.76
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946258	0	32	0.0	-72.01	290.63	-1.57	-73.58
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946259	0	41	0.0	-73.95	332.87	0.51	-73.44
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCC1	REAL250004946260	1	39	0.0	-53.78	318.22	0.50	-53.28
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[C@@H]([NH3+])C1	REAL250004946262	0	39	0.0	-71.37	324.65	-0.11	-71.48
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946263	0	39	0.0	-45.97	326.22	0.89	-45.08
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CO1	REAL250004946264	0	37	0.0	-75.08	317.53	-2.26	-77.34
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946265	0	36	0.0	-57.58	318.89	0.87	-56.71
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946266	0	39	0.0	-71.19	321.40	1.06	-70.13
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946267	1	41	0.0	-47.27	330.47	0.35	-46.92
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946268	0	39	0.0	-73.08	324.36	0.03	-73.05
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=NO1	REAL250004946270	1	32	0.0	-88.22	299.10	-1.99	-90.21
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946271	0	36	0.0	-62.86	305.20	-0.65	-63.51
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=N3)C[C@@H]12	REAL250004946272	0	34	0.0	-73.47	301.26	-0.48	-73.95
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946275	0	41	0.0	-48.78	336.75	0.33	-48.45
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004946276	0	37	0.0	-51.40	310.07	-0.41	-51.81
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1	REAL250004946277	0	33	0.0	-74.04	303.35	-3.10	-77.14
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=NN1	REAL250004946277	1	33	0.0	-90.33	303.26	-3.09	-93.42
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946278	0	39	0.0	-42.55	321.69	1.36	-41.19
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946280	0	38	0.0	-47.07	314.92	-0.27	-47.34
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946281	0	38	0.0	-44.90	312.42	-0.18	-45.08
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946282	0	39	0.0	-42.59	321.70	1.36	-41.23
CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=N3)(C1)[NH2+]C2	REAL250004946283	0	37	0.0	-52.53	317.11	0.58	-51.95
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946284	0	41	0.0	-47.77	336.79	0.33	-47.44
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946285	0	39	0.0	-71.13	321.41	1.07	-70.06
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C[NH2+]C2	REAL250004946287	0	37	0.0	-67.58	315.76	0.81	-66.77
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946288	0	37	0.0	-49.99	304.67	-2.29	-52.28
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946289	0	35	0.0	-46.33	298.27	-0.79	-47.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946290	0	35	0.0	-47.20	298.27	-0.79	-47.99
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946291	0	36	0.0	-55.33	305.92	-0.66	-55.99
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=N3)(C1)OC2	REAL250004946292	0	35	0.0	-79.52	307.39	-2.81	-82.33
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946295	1	35	0.0	-49.90	302.17	-0.86	-50.76
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[NH2+]C1	REAL250004946296	0	39	0.0	-59.13	319.79	0.68	-58.45
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946297	0	35	0.0	-66.85	306.50	-1.04	-67.89
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946298	0	36	0.0	-51.06	305.98	-0.17	-51.23
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946299	0	30	0.0	-68.15	273.02	-1.65	-69.80
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946300	0	37	0.0	-63.63	311.66	-0.32	-63.95
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004946301	0	37	0.0	-76.33	310.94	0.76	-75.57
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CO1	REAL250004946302	0	37	0.0	-71.35	316.67	-2.20	-73.55
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC[NH2+]CCC1	REAL250004946303	0	37	0.0	-74.29	309.94	1.09	-73.20
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC([NH3+])C1	REAL250004946304	0	36	0.0	-71.44	308.23	-0.68	-72.12
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946305	0	37	0.0	-75.29	320.10	0.22	-75.07
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946306	0	39	0.0	-59.10	320.49	0.71	-58.39
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004946307	0	39	0.0	-67.71	326.41	-0.09	-67.80
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC=CC1	REAL250004946308	0	37	0.0	-57.28	311.02	0.70	-56.58
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC[NH2+]C12CC2	REAL250004946309	0	37	0.0	-60.28	315.16	0.83	-59.45
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=N3)C[C@H]12	REAL250004946310	0	34	0.0	-81.31	300.03	-0.46	-81.77
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1C=CC[NH2+]C1	REAL250004946311	0	34	0.0	-63.07	295.24	0.23	-62.84
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946312	1	37	0.0	-44.08	312.18	-0.78	-44.86
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004946313	0	37	0.0	-46.25	307.65	0.84	-45.41
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C[NH2+]1	REAL250004946314	0	36	0.0	-59.72	305.62	0.25	-59.47
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946315	0	29	0.0	-62.32	283.17	-2.71	-65.03
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CC1	REAL250004946316	0	27	0.0	-45.08	277.64	-2.88	-47.96
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946317	0	29	0.0	-56.60	278.45	-2.97	-59.57
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946318	0	27	0.0	-52.81	274.38	-2.72	-55.53
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CCC[NH2+]1	REAL250004946319	0	27	0.0	-37.93	270.17	-1.94	-39.87
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946320	0	26	0.0	-60.53	269.50	-3.37	-63.90
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946321	1	23	0.0	-42.50	247.56	-4.18	-46.68
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946322	1	29	0.0	-41.34	282.13	-2.44	-43.78
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946323	0	29	0.0	-65.20	291.00	-2.57	-67.77
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946324	1	26	0.0	-41.06	266.01	-3.37	-44.43
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946326	0	23	0.0	-39.41	248.18	-2.83	-42.24
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946328	0	26	0.0	-50.64	269.74	-2.28	-52.92
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946329	0	26	0.0	-39.50	265.15	-3.30	-42.80
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CC[NH2+]C1	REAL250004946330	0	27	0.0	-50.05	270.20	-2.12	-52.17
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946331	0	29	0.0	-35.92	287.03	-1.46	-37.38
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946332	0	27	0.0	-35.87	279.85	-1.27	-37.14
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946333	1	23	0.0	-42.27	247.16	-4.12	-46.39
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946334	0	26	0.0	-38.34	265.07	-2.33	-40.67
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946335	1	29	0.0	-41.48	281.22	-2.76	-44.24
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)[C@@H]1CCC[NH2+]1	REAL250004946336	0	27	0.0	-38.80	271.35	-2.00	-40.80
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946337	1	23	0.0	-42.31	247.17	-4.12	-46.43
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946338	1	29	0.0	-41.37	282.12	-2.45	-43.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946339	0	26	0.0	-37.91	269.87	-1.98	-39.89
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)C1	REAL250004946340	0	27	0.0	-60.42	274.31	-2.95	-63.37
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946341	1	29	0.0	-41.45	287.51	-2.61	-44.06
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946342	0	26	0.0	-38.28	265.07	-2.32	-40.60
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946343	0	26	0.0	-56.59	265.39	-3.47	-60.06
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946344	0	26	0.0	-39.74	265.15	-3.30	-43.04
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946345	0	26	0.0	-39.55	265.15	-3.30	-42.85
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CCC1	REAL250004946346	1	27	0.0	-45.85	271.21	-2.84	-48.69
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946347	0	27	0.0	-56.68	281.80	-3.68	-60.36
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946348	0	29	0.0	-58.98	287.47	-2.63	-61.61
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946349	0	29	0.0	-37.28	280.42	-2.67	-39.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946350	1	26	0.0	-40.96	266.01	-3.38	-44.34
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)C[NH2+]C1	REAL250004946352	0	27	0.0	-45.31	273.33	-2.46	-47.77
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946353	0	27	0.0	-56.72	280.43	-3.95	-60.67
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946354	0	25	0.0	-39.88	275.61	-1.48	-41.36
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946355	0	29	0.0	-36.35	286.75	-1.49	-37.84
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946356	0	29	0.0	-51.28	287.13	-1.60	-52.88
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946357	0	29	0.0	-37.92	283.92	-1.59	-39.51
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)C1	REAL250004946358	0	27	0.0	-59.27	273.74	-2.98	-62.25
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946359	0	29	0.0	-57.46	281.68	-2.85	-60.31
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CC1	REAL250004946360	1	27	0.0	-44.02	273.56	-2.65	-46.67
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946361	0	29	0.0	-62.10	286.67	-2.85	-64.95
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946362	0	26	0.0	-38.32	265.07	-2.33	-40.65
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CC1	REAL250004946363	0	27	0.0	-43.15	275.67	-1.39	-44.54
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1=CC[NH2+]C1	REAL250004946364	0	25	0.0	-59.42	265.22	-2.26	-61.68
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946365	1	27	0.0	-40.99	279.25	-2.84	-43.83
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946368	0	29	0.0	-48.32	291.42	-1.43	-49.75
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946374	0	29	0.0	-38.63	283.60	-2.50	-41.13
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946375	0	29	0.0	-38.45	283.60	-2.50	-40.95
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946377	1	29	0.0	-41.33	287.51	-2.61	-43.94
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946378	0	24	0.0	-57.92	258.35	-3.40	-61.32
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946379	1	42	0.0	-45.91	345.19	2.51	-43.40
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946380	1	42	0.0	-44.16	345.84	2.26	-41.90
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946381	0	42	0.0	-41.98	346.27	2.60	-39.38
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946382	0	40	0.0	-39.94	331.53	3.25	-36.69
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946383	0	42	0.0	-42.00	346.28	2.60	-39.40
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C12CC(C1)C[NH2+]2	REAL250004946384	0	38	0.0	-48.70	321.85	2.70	-46.00
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946385	1	40	0.0	-45.46	341.50	2.33	-43.13
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946386	0	40	0.0	-56.06	332.28	2.86	-53.20
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946387	0	39	0.0	-67.96	324.35	1.62	-66.34
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL250004946388	0	37	0.0	-48.57	318.80	1.49	-47.08
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946389	0	39	0.0	-41.14	319.36	1.66	-39.48
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946390	0	38	0.0	-79.25	326.48	2.05	-77.20
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946391	0	40	0.0	-42.63	331.91	2.61	-40.02
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946392	0	40	0.0	-59.85	336.55	3.20	-56.65
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL250004946393	0	40	0.0	-59.00	337.45	2.20	-56.80
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946394	0	40	0.0	-71.34	335.67	2.14	-69.20
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946395	0	40	0.0	-39.74	327.34	2.22	-37.52
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946396	0	37	0.0	-57.14	315.56	1.59	-55.55
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004946397	0	38	0.0	-44.25	317.32	2.82	-41.43
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946398	0	38	0.0	-46.89	318.44	1.35	-45.54
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004946399	0	38	0.0	-44.30	315.91	2.73	-41.57
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1CCC[NH2+]1	REAL250004946400	0	37	0.0	-41.54	312.07	2.46	-39.08
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC[NH2+]CC1	REAL250004946401	0	40	0.0	-65.75	330.27	3.01	-62.74
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946402	0	36	0.0	-66.00	310.67	1.01	-64.99
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1CCC[NH2+]C1	REAL250004946403	0	40	0.0	-60.87	330.13	2.97	-57.90
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946404	1	33	0.0	-45.69	288.35	0.26	-45.43
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946405	1	39	0.0	-44.60	323.30	1.95	-42.65
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946406	1	42	0.0	-44.15	345.84	2.26	-41.89
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946407	0	39	0.0	-71.40	332.17	1.80	-69.60
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946409	1	36	0.0	-44.37	307.19	1.00	-43.37
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946411	0	33	0.0	-43.03	289.36	1.54	-41.49
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCCC1	REAL250004946413	1	40	0.0	-51.60	331.07	2.08	-49.52
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946414	0	42	0.0	-73.52	353.67	2.58	-70.94
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946416	0	36	0.0	-55.48	310.92	2.09	-53.39
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004946417	0	38	0.0	-39.04	320.76	3.14	-35.90
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946418	1	40	0.0	-49.14	331.75	2.56	-46.58
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946419	0	36	0.0	-42.83	306.33	1.04	-41.79
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946420	1	42	0.0	-47.64	344.13	2.37	-45.27
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004946421	0	37	0.0	-54.74	311.42	2.22	-52.52
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946422	0	37	0.0	-65.93	326.59	-1.93	-67.86
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946423	0	40	0.0	-41.42	342.71	3.94	-37.48
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946424	0	40	0.0	-52.03	342.58	3.66	-48.37
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946425	0	39	0.0	-39.58	328.21	2.89	-36.69
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946426	0	42	0.0	-52.13	349.77	3.47	-48.66
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946427	0	37	0.0	-39.53	321.03	3.10	-36.43
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946428	1	33	0.0	-45.92	288.73	0.19	-45.73
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@H]1CCCC[NH2+]1	REAL250004946429	0	40	0.0	-40.22	330.24	3.28	-36.94
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946430	0	36	0.0	-41.95	306.24	2.07	-39.88
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946431	1	39	0.0	-44.64	323.30	1.95	-42.69
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004946432	0	37	0.0	-41.68	311.33	2.42	-39.26
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1CCCC[NH2+]1	REAL250004946433	0	40	0.0	-40.18	330.23	3.28	-36.90
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946434	1	33	0.0	-45.90	288.74	0.19	-45.71
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946435	1	39	0.0	-45.12	321.99	1.60	-43.52
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946436	1	42	0.0	-44.73	341.31	2.58	-42.15
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004946437	0	38	0.0	-70.52	324.16	3.06	-67.46
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946438	0	40	0.0	-39.43	331.78	3.32	-36.11
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1C[NH2+]CCO1	REAL250004946439	0	38	0.0	-63.79	322.32	1.71	-62.08
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946440	0	36	0.0	-41.50	311.04	2.39	-39.11
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946441	0	37	0.0	-65.97	315.51	1.42	-64.55
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946442	1	39	0.0	-44.80	328.69	1.76	-43.04
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946443	0	36	0.0	-41.93	306.24	2.06	-39.87
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946444	1	42	0.0	-44.74	350.18	2.55	-42.19
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946445	0	36	0.0	-61.25	306.57	0.90	-60.35
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC[NH2+]C1	REAL250004946446	0	40	0.0	-55.90	330.80	2.73	-53.17
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946447	0	36	0.0	-42.83	306.32	1.04	-41.79
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946448	0	36	0.0	-42.86	306.33	1.04	-41.82
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946449	0	42	0.0	-41.76	341.43	2.35	-39.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCC1	REAL250004946450	1	37	0.0	-50.64	312.91	1.54	-49.10
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCC[NH2+]1	REAL250004946452	0	40	0.0	-46.04	330.69	2.99	-43.05
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946454	0	37	0.0	-62.27	322.98	0.57	-61.70
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946455	0	42	0.0	-62.73	344.77	1.97	-60.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946456	0	39	0.0	-64.75	328.64	1.74	-63.01
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946457	0	39	0.0	-59.36	321.24	1.30	-58.06
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946458	1	36	0.0	-44.36	307.18	1.00	-43.36
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946459	0	40	0.0	-40.84	332.08	2.79	-38.05
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946461	0	42	0.0	-68.69	335.62	2.14	-66.55
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C[NH2+]C1	REAL250004946462	0	37	0.0	-54.64	313.93	1.94	-52.70
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946463	0	37	0.0	-62.92	321.50	0.29	-62.63
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946464	0	35	0.0	-43.50	316.79	2.88	-40.62
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946465	0	42	0.0	-40.79	350.33	3.82	-36.97
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCC1	REAL250004946466	0	40	0.0	-48.13	328.80	3.26	-44.87
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946467	0	39	0.0	-40.22	327.93	2.90	-37.32
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946468	0	42	0.0	-39.78	349.42	3.67	-36.11
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946469	0	40	0.0	-38.28	339.67	3.61	-34.67
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946470	0	40	0.0	-64.36	331.69	3.01	-61.35
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1C[NH2+]CCO1	REAL250004946471	0	38	0.0	-63.83	322.32	1.71	-62.12
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCC1	REAL250004946472	0	40	0.0	-43.63	329.92	2.09	-41.54
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946473	1	40	0.0	-43.51	340.30	2.50	-41.01
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@H]1C[NH2+]CCO1	REAL250004946474	0	38	0.0	-63.83	322.33	1.71	-62.12
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CCC1	REAL250004946475	1	40	0.0	-47.62	329.42	2.37	-45.25
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946476	0	39	0.0	-56.19	328.31	2.77	-53.42
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946477	0	39	0.0	-40.83	323.49	2.81	-38.02
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946478	0	37	0.0	-65.97	315.48	1.42	-64.55
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946479	0	39	0.0	-62.29	322.86	1.53	-60.76
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946480	0	42	0.0	-66.39	353.91	3.68	-62.71
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946481	0	40	0.0	-43.64	327.18	3.08	-40.56
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946483	0	38	0.0	-39.94	318.43	-0.40	-40.34
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946484	1	37	0.0	-44.71	317.88	1.89	-42.82
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946485	0	39	0.0	-67.72	327.85	1.52	-66.20
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946486	0	36	0.0	-41.94	306.25	2.07	-39.87
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL250004946487	0	37	0.0	-49.04	317.51	2.80	-46.24
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946488	1	42	0.0	-44.74	350.18	2.55	-42.19
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946490	0	40	0.0	-68.84	332.64	2.03	-66.81
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004946491	0	35	0.0	-65.88	306.38	2.15	-63.73
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1=CCC[NH2+]C1	REAL250004946492	0	38	0.0	-65.23	321.58	3.04	-62.19
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946493	1	37	0.0	-44.33	320.43	1.54	-42.79
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@H]1CCC[NH2+]C1	REAL250004946496	0	40	0.0	-60.88	330.13	2.98	-57.90
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946497	0	40	0.0	-40.86	332.08	2.79	-38.07
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946498	0	40	0.0	-40.85	332.57	2.76	-38.09
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946499	1	42	0.0	-48.03	336.89	2.18	-45.85
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946500	0	40	0.0	-66.82	339.61	2.21	-64.61
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946501	0	40	0.0	-69.60	336.31	2.13	-67.47
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCC1	REAL250004946502	0	40	0.0	-53.27	331.50	1.95	-51.32
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946503	0	42	0.0	-63.58	347.10	2.55	-61.03
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL250004946504	0	40	0.0	-63.85	337.58	2.45	-61.40
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946505	0	39	0.0	-53.08	332.60	2.94	-50.14
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC=CC1	REAL250004946506	1	38	0.0	-49.98	323.13	2.00	-47.98
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946507	0	36	0.0	-66.47	317.14	1.05	-65.42
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946508	0	40	0.0	-52.61	345.40	3.50	-49.11
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946510	0	40	0.0	-60.55	333.02	1.94	-58.61
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC3=CC=CC=C3)C[C@@H]12	REAL250004946511	0	38	0.0	-67.83	327.79	2.14	-65.69
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946515	0	42	0.0	-40.46	338.52	2.46	-38.00
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946516	0	42	0.0	-40.50	338.93	2.44	-38.06
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946518	0	39	0.0	-41.90	324.77	1.84	-40.06
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946519	0	39	0.0	-41.91	324.77	1.84	-40.07
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946520	0	40	0.0	-59.17	331.01	2.07	-57.10
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946522	1	39	0.0	-44.81	328.68	1.76	-43.05
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946523	0	40	0.0	-47.46	332.15	2.48	-44.98
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946524	0	34	0.0	-63.00	299.53	0.97	-62.03
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC([NH3+])C1	REAL250004946525	0	40	0.0	-65.91	334.74	1.94	-63.97
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC3=CC=CC=C3)C[C@H]12	REAL250004946526	0	38	0.0	-76.01	326.54	2.17	-73.84
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1C=CC[NH2+]C1	REAL250004946527	0	38	0.0	-58.24	321.75	2.85	-55.39
CC1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C[NH2+]1	REAL250004946528	0	40	0.0	-54.30	332.42	2.93	-51.37
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946529	0	35	0.0	-71.26	302.20	-0.44	-71.70
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946530	1	32	0.0	-50.21	279.88	-1.20	-51.41
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946531	1	35	0.0	-48.85	298.72	-0.45	-49.30
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946533	0	32	0.0	-47.42	280.90	0.09	-47.33
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946535	0	35	0.0	-60.17	302.45	0.64	-59.53
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946536	0	35	0.0	-47.60	297.84	-0.37	-47.97
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946537	1	32	0.0	-50.17	279.88	-1.20	-51.37
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946538	0	35	0.0	-46.34	297.77	0.60	-45.74
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946539	1	32	0.0	-50.17	279.88	-1.20	-51.37
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946540	0	35	0.0	-45.88	302.57	0.95	-44.93
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946541	0	35	0.0	-46.36	297.77	0.61	-45.75
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946542	0	35	0.0	-66.05	298.09	-0.54	-66.59
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946543	0	35	0.0	-47.68	297.86	-0.38	-48.06
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946544	0	35	0.0	-47.98	297.86	-0.38	-48.36
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946545	1	35	0.0	-48.87	298.71	-0.45	-49.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946546	0	35	0.0	-46.22	297.77	0.60	-45.62
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946550	0	33	0.0	-67.70	291.05	-0.48	-68.18
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946551	1	38	0.0	-46.68	319.18	-0.31	-46.99
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946552	1	38	0.0	-46.39	319.18	-0.31	-46.70
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946553	0	38	0.0	-43.99	319.61	0.04	-43.95
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946554	0	36	0.0	-42.40	304.87	0.69	-41.71
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946555	0	38	0.0	-44.54	319.61	0.04	-44.50
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946556	0	39	0.0	-40.10	321.54	1.42	-38.68
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)[C@H]2C[C@H]21	REAL250004946557	0	37	0.0	-74.21	316.09	0.16	-74.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL250004946558	0	39	0.0	-51.48	318.52	1.27	-50.21
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12CCC1CC[NH2+]2	REAL250004946559	0	37	0.0	-50.81	309.71	0.93	-49.88
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12CC(C1)C[NH2+]2	REAL250004946561	0	34	0.0	-51.33	295.19	0.14	-51.19
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12CCC(C[NH2+]1)C2	REAL250004946562	0	37	0.0	-50.07	310.15	0.73	-49.34
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946563	1	36	0.0	-48.16	314.84	-0.24	-48.40
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946564	0	41	0.0	-44.15	341.10	0.82	-43.33
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946565	0	41	0.0	-44.64	341.11	0.82	-43.82
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946566	0	39	0.0	-62.16	327.93	1.42	-60.74
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946567	0	36	0.0	-58.83	300.83	0.21	-58.62
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CCC[NH2+]CC1	REAL250004946568	0	37	0.0	-75.29	309.82	1.28	-74.01
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946569	0	35	0.0	-70.06	297.69	-0.94	-71.00
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946570	0	41	0.0	-52.17	327.86	-0.17	-52.34
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946571	0	39	0.0	-60.47	320.74	0.57	-59.90
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946572	0	33	0.0	-50.42	292.14	-1.07	-51.49
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946573	0	35	0.0	-44.02	296.07	-1.00	-45.02
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946574	0	34	0.0	-81.46	299.81	-0.51	-81.97
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946575	0	36	0.0	-44.88	305.30	0.03	-44.85
CC(C)C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C(C)[NH3+]	REAL250004946576	0	41	0.0	-54.22	327.16	0.67	-53.55
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946577	1	36	0.0	-53.76	322.88	-0.28	-54.04
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946578	0	39	0.0	-70.12	320.52	0.04	-70.08
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC[NH2+]1	REAL250004946579	0	39	0.0	-49.55	319.67	1.75	-47.80
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946580	0	36	0.0	-62.20	309.88	0.62	-61.58
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=CO1	REAL250004946581	0	33	0.0	-79.57	304.76	-1.17	-80.74
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946583	0	36	0.0	-70.98	310.22	-1.60	-72.58
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946584	0	36	0.0	-62.31	310.63	-0.30	-62.61
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CN=C3)(C1)C2	REAL250004946585	0	37	0.0	-85.17	320.92	0.20	-84.97
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946586	0	39	0.0	-58.55	324.81	1.11	-57.44
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946587	0	36	0.0	-72.63	310.05	-0.36	-72.99
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946588	0	37	0.0	-53.12	312.44	-2.36	-55.48
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946589	0	36	0.0	-43.26	300.63	-0.33	-43.59
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946590	0	39	0.0	-69.92	324.21	0.09	-69.83
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946591	0	39	0.0	-48.24	313.34	0.07	-48.17
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946592	0	39	0.0	-59.19	317.68	-0.13	-59.32
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946593	0	39	0.0	-71.27	325.13	0.15	-71.12
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[NH2+]1	REAL250004946594	0	39	0.0	-65.37	324.60	1.15	-64.22
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946595	0	33	0.0	-59.04	288.90	-0.97	-60.01
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946596	0	37	0.0	-67.80	311.36	-0.97	-68.77
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004946597	0	34	0.0	-46.44	290.66	0.26	-46.18
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946598	0	34	0.0	-51.00	291.70	-1.21	-52.21
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946599	0	39	0.0	-55.44	337.61	1.93	-53.51
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=CO1	REAL250004946600	1	32	0.0	-58.53	295.36	-4.73	-63.26
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004946601	0	34	0.0	-44.39	289.33	0.27	-44.12
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946602	0	39	0.0	-56.03	325.09	0.99	-55.04
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004946603	0	37	0.0	-39.01	300.70	1.67	-37.34
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004946604	0	37	0.0	-61.51	303.63	0.55	-60.96
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004946605	0	37	0.0	-50.33	310.46	1.23	-49.10
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC[NH2+]1	REAL250004946606	0	33	0.0	-43.92	285.41	-0.11	-44.03
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC[NH2+]CC1	REAL250004946607	0	36	0.0	-67.66	303.60	0.45	-67.21
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946610	0	32	0.0	-68.11	284.01	-1.56	-69.67
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC[NH2+]C1	REAL250004946611	0	36	0.0	-63.08	303.47	0.41	-62.67
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946612	1	35	0.0	-46.81	296.64	-0.62	-47.43
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946613	1	38	0.0	-46.70	319.18	-0.31	-47.01
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946614	0	35	0.0	-73.37	305.51	-0.77	-74.14
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946616	1	32	0.0	-46.62	280.53	-1.56	-48.18
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946618	0	41	0.0	-46.05	332.61	1.54	-44.51
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946619	0	41	0.0	-77.67	348.51	0.80	-76.87
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL250004946621	1	36	0.0	-54.36	304.40	-0.49	-54.85
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946622	0	38	0.0	-75.28	327.01	0.01	-75.27
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946624	0	39	0.0	-65.38	321.26	1.14	-64.24
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946625	0	32	0.0	-57.70	284.25	-0.48	-58.18
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004946626	0	34	0.0	-41.40	294.09	0.58	-40.82
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946627	1	36	0.0	-52.06	305.08	-0.00	-52.06
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946628	0	32	0.0	-44.80	279.66	-1.53	-46.33
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946629	1	38	0.0	-51.06	317.20	-0.24	-51.30
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC[NH2+]C1	REAL250004946630	0	33	0.0	-56.75	284.75	-0.34	-57.09
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946631	0	33	0.0	-67.85	299.92	-4.49	-72.34
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946632	0	38	0.0	-64.97	317.01	-1.70	-66.67
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946633	0	36	0.0	-44.07	316.06	1.38	-42.69
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946634	0	39	0.0	-62.52	317.68	-0.10	-62.62
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946635	0	36	0.0	-54.30	315.92	1.09	-53.21
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946636	0	35	0.0	-42.07	301.55	0.33	-41.74
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946637	0	38	0.0	-54.44	323.10	0.91	-53.53
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946638	0	33	0.0	-42.07	294.37	0.53	-41.54
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1CCCC[NH2+]1	REAL250004946639	0	36	0.0	-42.47	303.58	0.72	-41.75
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946640	0	32	0.0	-44.19	279.58	-0.51	-44.70
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946641	1	35	0.0	-47.56	295.73	-0.96	-48.52
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1CCC[NH2+]1	REAL250004946642	0	33	0.0	-43.86	285.42	-0.13	-43.99
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1CCCC[NH2+]1	REAL250004946643	0	36	0.0	-42.40	303.58	0.71	-41.69
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946644	1	35	0.0	-47.27	295.33	-0.96	-48.23
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946645	1	38	0.0	-46.95	314.65	0.01	-46.94
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004946646	0	34	0.0	-72.73	297.50	0.49	-72.24
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946647	0	36	0.0	-41.39	305.12	0.75	-40.64
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C[NH2+]CCO1	REAL250004946648	0	34	0.0	-66.70	295.66	-0.86	-67.56
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946649	0	32	0.0	-44.10	284.38	-0.18	-44.28
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946650	0	33	0.0	-67.75	288.83	-1.14	-68.89
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946651	1	35	0.0	-47.30	302.02	-0.80	-48.10
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CSC[NH2+]1	REAL250004946652	1	31	0.0	-43.25	286.45	-0.31	-43.56
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946653	1	36	0.0	-49.57	314.20	-2.50	-52.07
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946654	0	32	0.0	-44.24	279.58	-0.51	-44.75
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946655	1	38	0.0	-47.31	323.52	-0.02	-47.33
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946656	0	39	0.0	-68.16	321.25	1.12	-67.04
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946657	0	32	0.0	-63.31	279.91	-1.67	-64.98
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[NH2+]CC1	REAL250004946658	0	39	0.0	-56.74	317.31	0.81	-55.93
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC[NH2+]C1	REAL250004946659	0	39	0.0	-45.85	317.30	1.04	-44.81
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[NH2+]C1	REAL250004946660	0	36	0.0	-56.49	303.77	0.17	-56.32
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[NH2+]C1	REAL250004946661	0	39	0.0	-57.16	317.64	1.50	-55.66
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946662	0	32	0.0	-44.82	279.66	-1.53	-46.35
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946663	0	32	0.0	-45.26	279.66	-1.53	-46.79
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946664	0	39	0.0	-79.10	324.21	0.10	-79.00
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946665	0	39	0.0	-61.22	317.67	-0.10	-61.32
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946666	0	38	0.0	-42.45	311.86	-0.10	-42.55
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004946668	1	33	0.0	-53.82	286.21	-1.00	-54.82
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC[NH2+]1	REAL250004946670	0	36	0.0	-49.07	304.03	0.43	-48.64
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946671	0	37	0.0	-42.42	312.63	-0.98	-43.40
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946674	0	33	0.0	-64.23	296.31	-2.00	-66.23
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946675	0	38	0.0	-64.69	318.11	-0.59	-65.28
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946676	0	35	0.0	-67.09	301.98	-0.82	-67.91
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCCC[NH2+]1	REAL250004946677	0	39	0.0	-41.33	315.29	1.20	-40.13
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946678	0	35	0.0	-61.58	294.57	-1.27	-62.85
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004946679	0	33	0.0	-82.19	304.45	-1.16	-83.35
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12CCC(CC1)[NH2+]2	REAL250004946680	0	37	0.0	-47.09	308.64	0.74	-46.35
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1(F)CC[NH2+]C1	REAL250004946681	0	33	0.0	-57.60	290.87	-0.31	-57.91
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946682	0	38	0.0	-63.67	316.57	-2.01	-65.68
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946683	1	32	0.0	-46.90	280.53	-1.56	-48.46
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946684	0	36	0.0	-42.86	305.42	0.22	-42.64
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C[NH2+]CC12CC2	REAL250004946686	0	37	0.0	-61.51	315.55	0.81	-60.70
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946688	0	38	0.0	-70.66	308.95	-0.43	-71.09
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC12CC[NH2+]C2	REAL250004946689	0	37	0.0	-60.65	317.57	1.01	-59.64
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C[NH2+]C1	REAL250004946690	0	33	0.0	-56.69	287.27	-0.63	-57.32
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946691	0	33	0.0	-65.50	294.94	-2.25	-67.75
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946692	0	31	0.0	-46.08	290.13	0.32	-45.76
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946695	1	41	0.0	-46.61	337.41	0.36	-46.25
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946696	0	38	0.0	-43.37	323.67	1.26	-42.11
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004946697	0	36	0.0	-51.59	303.75	0.68	-50.91
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946698	0	35	0.0	-42.64	301.27	0.33	-42.31
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946699	0	38	0.0	-42.34	322.76	1.09	-41.25
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946700	0	36	0.0	-40.65	311.25	1.06	-39.59
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946701	0	37	0.0	-71.42	315.54	-0.29	-71.71
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946702	0	39	0.0	-59.08	319.89	1.01	-58.07
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946703	0	36	0.0	-66.33	305.02	0.45	-65.88
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1C[NH2+]CCO1	REAL250004946704	0	34	0.0	-66.74	295.66	-0.86	-67.60
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004946706	0	36	0.0	-46.24	304.48	-0.42	-46.66
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C[NH2+]CCO1	REAL250004946707	0	37	0.0	-47.15	309.67	-1.10	-48.25
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946708	1	36	0.0	-46.14	313.63	-0.06	-46.20
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946709	0	39	0.0	-67.54	327.45	1.22	-66.32
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946711	1	39	0.0	-47.14	336.33	0.54	-46.60
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1C[NH2+]CCO1	REAL250004946712	0	34	0.0	-66.18	295.66	-0.86	-67.04
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946713	0	41	0.0	-42.40	328.17	0.27	-42.13
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL250004946714	0	39	0.0	-57.87	317.26	0.91	-56.96
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC1	REAL250004946715	1	36	0.0	-49.77	302.75	-0.20	-49.97
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946716	0	35	0.0	-58.37	301.65	0.21	-58.16
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946717	0	35	0.0	-43.80	298.39	0.17	-43.63
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946718	0	33	0.0	-67.70	288.88	-1.14	-68.84
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC[NH2+]1	REAL250004946719	0	39	0.0	-50.98	316.35	1.22	-49.76
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946720	0	35	0.0	-64.36	296.20	-1.03	-65.39
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC[NH2+]CC1	REAL250004946722	0	39	0.0	-71.97	314.91	0.90	-71.07
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946723	0	39	0.0	-43.08	324.90	1.24	-41.84
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCC[NH2+]C1	REAL250004946724	0	39	0.0	-56.98	314.61	0.98	-56.00
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946725	0	38	0.0	-68.28	327.25	1.11	-67.17
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946726	1	41	0.0	-47.43	341.09	0.50	-46.93
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946727	0	39	0.0	-63.23	325.92	0.12	-63.11
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946728	0	41	0.0	-42.92	328.17	0.27	-42.65
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1CSC[NH2+]1	REAL250004946729	1	31	0.0	-45.19	285.20	-0.31	-45.50
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946730	0	36	0.0	-46.18	300.52	0.49	-45.69
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946732	1	39	0.0	-54.47	324.22	0.19	-54.28
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCOC1	REAL250004946733	1	37	0.0	-54.28	308.52	-1.96	-56.24
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946734	0	41	0.0	-44.18	332.78	0.42	-43.76
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946735	0	34	0.0	-42.41	291.82	-2.91	-45.32
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C2[NH2+]CCOC21	REAL250004946736	1	35	0.0	-49.57	294.70	-1.06	-50.63
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946737	0	36	0.0	-43.29	312.56	-2.40	-45.69
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C2CCC[NH2+]C21	REAL250004946738	0	37	0.0	-61.03	312.35	1.19	-59.84
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946739	1	33	0.0	-49.89	288.08	-0.83	-50.72
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946740	1	39	0.0	-55.20	318.57	0.10	-55.10
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946741	0	39	0.0	-61.24	319.99	0.62	-60.62
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946743	0	37	0.0	-77.13	316.30	-1.20	-78.33
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946744	0	35	0.0	-69.62	301.19	-1.04	-70.66
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946745	0	39	0.0	-61.86	327.94	1.44	-60.42
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946746	0	32	0.0	-44.21	279.58	-0.50	-44.71
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946747	0	33	0.0	-51.95	290.33	0.42	-51.53
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946748	1	38	0.0	-47.28	323.52	-0.02	-47.30
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[C@H](O)C1	REAL250004946750	1	37	0.0	-53.71	313.62	-3.88	-57.59
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12COC(C[NH2+]1)C2	REAL250004946752	0	35	0.0	-49.15	302.01	-1.72	-50.87
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946753	0	36	0.0	-70.82	305.98	-0.54	-71.36
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC[NH2+]C1	REAL250004946754	0	31	0.0	-68.33	279.72	-0.41	-68.74
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CCC[NH2+]C1	REAL250004946755	0	34	0.0	-67.56	294.90	0.49	-67.07
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946756	1	33	0.0	-44.68	294.84	-1.05	-45.73
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1CCC[NH2+]C1	REAL250004946759	0	36	0.0	-59.69	303.61	0.38	-59.31
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946760	0	37	0.0	-71.15	321.06	0.07	-71.08
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=CO1	REAL250004946761	0	33	0.0	-54.54	300.84	-1.27	-55.81
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946762	0	39	0.0	-63.88	324.32	1.01	-62.87
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946764	0	39	0.0	-44.74	313.73	1.17	-43.57
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946765	0	39	0.0	-63.44	324.31	1.01	-62.43
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946766	0	33	0.0	-76.40	307.04	-0.98	-77.38
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946767	0	36	0.0	-43.33	305.42	0.22	-43.11
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946768	0	36	0.0	-43.14	309.60	0.01	-43.13
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C[NH2+]1	REAL250004946769	0	39	0.0	-44.91	318.40	1.24	-43.67
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)OC=C1	REAL250004946770	0	33	0.0	-51.89	299.23	-1.33	-53.22
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)[NH2+]C1	REAL250004946771	0	39	0.0	-42.30	324.89	1.21	-41.09
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946772	1	38	0.0	-51.29	310.19	-0.39	-51.68
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)[NH2+]C1	REAL250004946773	0	39	0.0	-47.44	317.37	0.99	-46.45
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946774	0	36	0.0	-69.42	317.26	-2.16	-71.58
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1[NH2+]CCC12CC2	REAL250004946775	0	37	0.0	-45.64	313.48	1.28	-44.36
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946777	0	37	0.0	-70.43	320.89	0.04	-70.39
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946778	0	36	0.0	-69.16	312.94	-0.35	-69.51
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946779	0	39	0.0	-74.32	331.80	0.42	-73.90
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946780	0	36	0.0	-72.06	309.65	-0.43	-72.49
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004946781	0	36	0.0	-57.14	306.68	-0.56	-57.70
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)[NH2+]1	REAL250004946782	0	39	0.0	-40.14	324.59	1.40	-38.74
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946783	0	38	0.0	-65.70	320.43	-0.01	-65.71
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946784	0	36	0.0	-66.04	310.91	-0.11	-66.15
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946785	0	35	0.0	-55.36	305.94	0.37	-54.99
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946786	0	39	0.0	-69.92	324.21	0.09	-69.83
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC[NH2+]C1	REAL250004946788	0	39	0.0	-67.45	322.13	0.88	-66.57
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946789	0	39	0.0	-44.33	325.85	0.89	-43.44
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946790	0	39	0.0	-43.17	326.00	0.97	-42.20
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCO1	REAL250004946791	0	37	0.0	-52.88	313.74	-1.78	-54.66
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC=CC1	REAL250004946792	1	34	0.0	-53.25	296.38	-0.54	-53.79
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946793	0	32	0.0	-69.00	290.48	-1.51	-70.51
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946794	0	41	0.0	-70.78	332.34	0.57	-70.21
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCC1	REAL250004946795	1	39	0.0	-50.55	318.21	0.57	-49.98
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[C@@H]([NH3+])C1	REAL250004946797	0	39	0.0	-66.11	324.14	-0.03	-66.14
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946798	0	39	0.0	-44.33	325.87	0.90	-43.43
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CO1	REAL250004946799	0	37	0.0	-70.54	317.87	-2.15	-72.69
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946800	0	36	0.0	-54.98	318.73	0.93	-54.05
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946801	0	39	0.0	-68.01	321.25	1.12	-66.89
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946802	1	41	0.0	-44.99	329.68	0.42	-44.57
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946803	0	39	0.0	-70.07	324.21	0.09	-69.98
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=NO1	REAL250004946805	1	32	0.0	-84.80	298.94	-1.93	-86.73
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946806	0	36	0.0	-61.46	305.05	-0.59	-62.05
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CN=C3)C[C@@H]12	REAL250004946807	0	34	0.0	-70.24	301.15	-0.42	-70.66
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946810	0	41	0.0	-45.90	336.59	0.39	-45.51
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004946811	0	37	0.0	-50.15	309.94	-0.36	-50.51
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=NN1	REAL250004946812	0	33	0.0	-87.25	303.10	-3.03	-90.28
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL250004946812	1	33	0.0	-71.13	303.20	-3.04	-74.17
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946813	0	39	0.0	-40.10	321.54	1.42	-38.68
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946815	0	38	0.0	-42.97	311.85	-0.10	-43.07
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946816	0	38	0.0	-42.53	312.26	-0.12	-42.65
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946817	0	39	0.0	-40.12	321.54	1.42	-38.70
CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CN=C3)(C1)[NH2+]C2	REAL250004946818	0	37	0.0	-50.57	316.96	0.63	-49.94
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946819	0	41	0.0	-45.92	336.64	0.40	-45.52
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946820	0	39	0.0	-68.00	321.25	1.12	-66.88
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C[NH2+]C2	REAL250004946822	0	37	0.0	-68.54	314.41	0.94	-67.60
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946823	0	37	0.0	-46.99	304.52	-2.23	-49.22
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946824	0	35	0.0	-44.44	298.11	-0.73	-45.17
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946825	0	35	0.0	-44.44	298.11	-0.73	-45.17
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946826	0	36	0.0	-56.51	305.02	-0.57	-57.08
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CN=C3)(C1)OC2	REAL250004946827	0	35	0.0	-75.94	307.08	-2.74	-78.68
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946830	1	35	0.0	-47.30	302.03	-0.80	-48.10
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[NH2+]C1	REAL250004946831	0	39	0.0	-56.47	319.62	0.76	-55.71
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946832	0	35	0.0	-62.62	306.35	-0.98	-63.60
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946833	0	36	0.0	-51.81	305.83	-0.11	-51.92
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946834	0	30	0.0	-65.06	272.86	-1.59	-66.65
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946835	0	37	0.0	-59.17	311.50	-0.26	-59.43
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004946836	0	37	0.0	-73.26	310.79	0.82	-72.44
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CO1	REAL250004946837	0	37	0.0	-69.54	316.78	-2.20	-71.74
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC[NH2+]CCC1	REAL250004946838	0	37	0.0	-71.26	309.74	1.13	-70.13
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC([NH3+])C1	REAL250004946839	0	36	0.0	-67.54	308.08	-0.62	-68.16
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946840	0	37	0.0	-71.72	319.95	0.28	-71.44
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946841	0	39	0.0	-56.09	320.82	0.77	-55.32
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004946842	0	39	0.0	-69.08	325.63	-0.01	-69.09
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC=CC1	REAL250004946843	0	37	0.0	-56.83	310.86	0.76	-56.07
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC[NH2+]C12CC2	REAL250004946844	0	37	0.0	-57.42	315.45	0.84	-56.58
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CN=C3)C[C@H]12	REAL250004946845	0	34	0.0	-78.27	299.87	-0.39	-78.66
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C=CC[NH2+]C1	REAL250004946846	0	34	0.0	-60.15	295.12	0.27	-59.88
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946847	1	37	0.0	-42.13	312.02	-0.72	-42.85
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004946848	0	37	0.0	-43.63	307.30	0.93	-42.70
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C[NH2+]1	REAL250004946849	0	36	0.0	-56.47	305.76	0.36	-56.11
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004946850	1	28	0.0	-43.10	279.73	-0.97	-44.07
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004946852	0	28	0.0	-40.34	280.74	0.33	-40.01
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004946854	1	28	0.0	-43.12	280.12	-1.03	-44.15
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004946855	1	28	0.0	-43.48	280.11	-1.03	-44.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1Cl	REAL250004946856	0	29	0.0	-58.47	290.91	-0.25	-58.72
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946857	1	32	0.0	-42.81	281.98	-1.06	-43.87
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946858	1	32	0.0	-42.75	281.70	-1.07	-43.82
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946859	0	32	0.0	-40.14	282.14	-0.72	-40.86
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946860	0	30	0.0	-37.77	267.40	-0.07	-37.84
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946861	0	32	0.0	-40.16	282.14	-0.72	-40.88
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946862	0	33	0.0	-36.14	284.08	0.66	-35.48
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)[C@H]2C[C@H]21	REAL250004946863	0	31	0.0	-69.33	278.45	-0.62	-69.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004946864	0	33	0.0	-47.59	281.06	0.51	-47.08
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CCC1CC[NH2+]2	REAL250004946865	0	31	0.0	-47.07	272.24	0.17	-46.90
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CC(C1)C[NH2+]2	REAL250004946867	0	28	0.0	-47.60	257.72	-0.61	-48.21
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CCC(C[NH2+]1)C2	REAL250004946868	0	31	0.0	-45.77	272.72	-0.03	-45.80
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946869	1	30	0.0	-44.39	277.36	-1.00	-45.39
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946870	0	35	0.0	-40.33	303.64	0.06	-40.27
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946871	0	35	0.0	-40.32	303.64	0.06	-40.26
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946872	0	33	0.0	-57.00	290.46	0.67	-56.33
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946873	0	30	0.0	-53.79	263.36	-0.55	-54.34
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CCC[NH2+]CC1	REAL250004946874	0	31	0.0	-69.86	272.35	0.52	-69.34
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946875	0	29	0.0	-64.46	260.22	-1.70	-66.16
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946876	0	35	0.0	-48.86	290.40	-0.94	-49.80
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946877	0	33	0.0	-57.15	284.33	-0.19	-57.34
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004946878	0	27	0.0	-46.29	254.67	-1.83	-48.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946879	0	29	0.0	-39.07	255.22	-1.66	-40.73
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946880	0	28	0.0	-75.84	262.35	-1.27	-77.11
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946881	0	30	0.0	-43.65	269.20	-0.84	-44.49
CC(C)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)[NH3+]	REAL250004946882	0	35	0.0	-51.61	290.56	-0.15	-51.76
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946883	1	30	0.0	-50.33	285.40	-1.04	-51.37
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946884	0	33	0.0	-64.61	283.04	-0.71	-65.32
CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC[NH2+]1	REAL250004946885	0	33	0.0	-44.90	281.72	0.98	-43.92
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946886	0	30	0.0	-56.75	272.39	-0.13	-56.88
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CO1	REAL250004946887	0	27	0.0	-73.49	267.29	-1.93	-75.42
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946889	0	30	0.0	-65.81	273.34	-2.51	-68.32
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004946890	0	30	0.0	-56.22	273.32	-1.12	-57.34
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)(C1)C2	REAL250004946891	0	31	0.0	-79.82	283.45	-0.55	-80.37
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946892	0	32	0.0	-76.63	294.90	1.10	-75.53
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946893	0	33	0.0	-53.80	287.34	0.35	-53.45
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946894	0	30	0.0	-67.24	272.58	-1.12	-68.36
O=C([N-]S(=O)(=O)CC(F)(F)F)C(F)C1CC[NH2+]C1	REAL250004946895	0	30	0.0	-59.97	271.25	-0.31	-60.28
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946896	0	31	0.0	-49.19	274.97	-3.11	-52.30
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946898	0	30	0.0	-38.63	263.21	-1.10	-39.73
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946899	0	33	0.0	-64.37	286.73	-0.67	-65.04
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946900	0	33	0.0	-44.36	275.86	-0.69	-45.05
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946901	0	33	0.0	-54.14	280.21	-0.89	-55.03
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946902	0	33	0.0	-66.23	287.60	-0.61	-66.84
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[NH2+]1	REAL250004946903	0	33	0.0	-60.39	287.12	0.37	-60.02
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946904	0	27	0.0	-53.94	251.43	-1.73	-55.67
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2C=CC1[NH2+]C2	REAL250004946905	0	32	0.0	-34.35	275.30	0.74	-33.61
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946906	0	31	0.0	-62.16	274.01	-1.72	-63.88
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004946907	0	28	0.0	-41.69	256.83	-0.11	-41.80
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946908	0	28	0.0	-46.77	254.34	-1.99	-48.76
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946910	0	33	0.0	-51.03	300.14	1.17	-49.86
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=CO1	REAL250004946911	1	26	0.0	-53.32	257.89	-5.48	-58.80
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1(F)F	REAL250004946912	0	27	0.0	-55.81	262.90	-1.61	-57.42
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004946913	0	28	0.0	-42.94	251.78	-0.59	-43.53
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946914	0	33	0.0	-50.67	287.62	0.23	-50.44
O=C([N-]S(=O)(=O)CC(F)(F)F)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004946915	0	31	0.0	-68.60	274.43	0.49	-68.11
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004946916	0	31	0.0	-56.58	266.17	-0.21	-56.79
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@]12C[C@H]1CCC[NH2+]2	REAL250004946917	0	31	0.0	-46.42	272.99	0.47	-45.95
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC[NH2+]1	REAL250004946918	0	27	0.0	-39.90	247.90	-0.88	-40.78
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC[NH2+]CC1	REAL250004946919	0	30	0.0	-62.56	266.13	-0.31	-62.87
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1	REAL250004946922	0	30	0.0	-82.33	284.05	-0.01	-82.34
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC[NH2+]C1	REAL250004946923	0	30	0.0	-58.76	265.99	-0.35	-59.11
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946924	1	29	0.0	-43.22	259.17	-1.38	-44.60
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946925	1	32	0.0	-44.54	280.74	-0.80	-45.34
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946926	0	29	0.0	-67.45	268.04	-1.52	-68.97
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946929	0	35	0.0	-40.58	298.79	0.99	-39.59
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946931	0	35	0.0	-71.32	311.03	0.04	-71.28
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004946933	1	30	0.0	-51.21	266.94	-1.25	-52.46
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004946934	0	30	0.0	-72.61	284.05	-0.02	-72.63
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946935	0	32	0.0	-69.19	289.54	-0.74	-69.93
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946940	0	33	0.0	-59.83	283.79	0.38	-59.45
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004946941	0	28	0.0	-40.84	257.27	-0.26	-41.10
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004946942	1	30	0.0	-47.81	269.03	-0.77	-48.58
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946943	1	32	0.0	-47.45	279.73	-0.99	-48.44
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC[NH2+]C1	REAL250004946944	0	27	0.0	-52.18	247.29	-1.10	-53.28
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946945	0	27	0.0	-62.33	262.45	-5.25	-67.58
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946946	0	32	0.0	-59.60	279.53	-2.46	-62.06
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946947	0	30	0.0	-40.31	278.58	0.62	-39.69
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004946948	0	33	0.0	-56.50	280.23	-0.86	-57.36
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946949	0	30	0.0	-49.75	278.45	0.33	-49.42
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946951	0	29	0.0	-38.15	264.08	-0.42	-38.57
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946952	0	32	0.0	-49.81	285.63	0.15	-49.66
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946953	0	27	0.0	-38.05	256.90	-0.23	-38.28
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1CCCC[NH2+]1	REAL250004946954	0	30	0.0	-38.43	266.10	-0.05	-38.48
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946955	1	30	0.0	-46.63	287.79	-1.09	-47.72
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946956	1	29	0.0	-43.21	259.17	-1.38	-44.59
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CCC[NH2+]1	REAL250004946957	0	27	0.0	-40.57	248.57	-0.90	-41.47
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CCCC[NH2+]1	REAL250004946959	0	30	0.0	-38.40	266.10	-0.05	-38.45
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946960	1	30	0.0	-46.63	287.79	-1.09	-47.72
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946961	1	29	0.0	-43.22	259.17	-1.38	-44.60
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946962	1	32	0.0	-43.45	277.18	-0.74	-44.19
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004946963	0	28	0.0	-66.95	260.03	-0.27	-67.22
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946964	0	30	0.0	-37.33	267.65	-0.01	-37.34
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C[NH2+]CCO1	REAL250004946965	0	28	0.0	-61.98	258.19	-1.62	-63.60
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946966	0	27	0.0	-62.81	251.35	-1.90	-64.71
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946967	1	29	0.0	-43.31	264.55	-1.56	-44.87
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CSC[NH2+]1	REAL250004946968	1	25	0.0	-39.74	248.99	-1.07	-40.81
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946970	1	32	0.0	-43.43	286.05	-0.78	-44.21
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946972	0	33	0.0	-47.30	283.72	0.36	-46.94
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[NH2+]CC1	REAL250004946973	0	33	0.0	-51.47	279.84	0.04	-51.43
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC[NH2+]C1	REAL250004946974	0	33	0.0	-41.55	279.83	0.29	-41.26
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[NH2+]C1	REAL250004946975	0	30	0.0	-53.04	266.66	-0.60	-53.64
CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[NH2+]C1	REAL250004946976	0	33	0.0	-48.63	281.25	0.68	-47.95
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004946977	0	33	0.0	-73.24	286.73	-0.66	-73.90
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004946978	0	33	0.0	-56.42	280.20	-0.86	-57.28
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946979	0	32	0.0	-38.54	274.79	-0.88	-39.42
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004946981	1	27	0.0	-50.98	248.26	-1.80	-52.78
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC[NH2+]1	REAL250004946983	0	30	0.0	-45.78	266.13	-0.14	-45.92
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946984	0	31	0.0	-38.42	275.16	-1.74	-40.16
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946987	0	27	0.0	-58.92	258.84	-2.76	-61.68
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946988	0	32	0.0	-59.28	280.64	-1.35	-60.63
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946989	0	29	0.0	-61.92	264.51	-1.58	-63.50
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCCC[NH2+]1	REAL250004946990	0	33	0.0	-37.25	277.82	0.45	-36.80
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946991	0	29	0.0	-38.56	257.46	-1.71	-40.27
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004946993	0	27	0.0	-76.06	266.98	-1.92	-77.98
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CCC(CC1)[NH2+]2	REAL250004946994	0	31	0.0	-43.06	271.17	-0.02	-43.08
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(F)CC[NH2+]C1	REAL250004946995	0	27	0.0	-52.52	253.40	-1.08	-53.60
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946996	0	32	0.0	-58.78	279.09	-2.77	-61.55
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004946997	0	30	0.0	-38.98	267.95	-0.54	-39.52
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C[NH2+]CC12CC2	REAL250004946999	0	31	0.0	-56.50	278.08	0.05	-56.45
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947001	0	32	0.0	-65.31	271.48	-1.18	-66.49
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC12CC[NH2+]C2	REAL250004947002	0	31	0.0	-56.33	280.09	0.25	-56.08
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[NH2+]C1	REAL250004947003	0	27	0.0	-52.48	249.80	-1.39	-53.87
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947004	0	27	0.0	-61.10	257.47	-3.01	-64.11
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947005	1	25	0.0	-42.26	252.66	-0.44	-42.70
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004947006	0	28	0.0	-65.99	274.39	-2.81	-68.80
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947010	0	34	0.0	-52.40	299.87	-1.33	-53.73
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947011	1	35	0.0	-42.77	299.93	-0.40	-43.17
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947012	0	32	0.0	-39.64	286.20	0.50	-39.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004947013	0	30	0.0	-47.31	264.67	-0.06	-47.37
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947014	0	29	0.0	-38.54	263.79	-0.42	-38.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947015	0	32	0.0	-38.40	285.29	0.34	-38.06
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947016	0	30	0.0	-36.68	273.78	0.30	-36.38
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947017	0	31	0.0	-65.91	278.07	-1.05	-66.96
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947018	0	33	0.0	-54.07	282.47	0.26	-53.81
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947019	0	30	0.0	-61.03	267.55	-0.31	-61.34
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[NH2+]CCO1	REAL250004947020	0	28	0.0	-62.01	258.19	-1.62	-63.63
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004947022	0	30	0.0	-41.42	265.79	-1.23	-42.65
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[NH2+]CCO1	REAL250004947023	0	31	0.0	-43.13	272.20	-1.86	-44.99
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947024	1	30	0.0	-43.19	274.49	-0.77	-43.96
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947025	0	33	0.0	-61.84	289.98	0.46	-61.38
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947027	1	33	0.0	-43.96	298.86	-0.21	-44.17
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1C[NH2+]CCO1	REAL250004947028	0	28	0.0	-62.05	258.19	-1.62	-63.67
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947029	0	35	0.0	-38.45	290.70	-0.48	-38.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004947030	0	33	0.0	-54.26	279.76	0.14	-54.12
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCC1	REAL250004947031	1	30	0.0	-44.06	270.95	-0.98	-45.04
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947032	0	29	0.0	-53.55	264.18	-0.55	-54.10
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947034	0	29	0.0	-39.29	259.73	-0.50	-39.79
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947035	0	27	0.0	-61.50	250.78	-1.93	-63.43
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC[NH2+]1	REAL250004947036	0	33	0.0	-47.47	278.89	0.45	-47.02
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947037	0	29	0.0	-59.61	258.72	-1.79	-61.40
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947039	0	30	0.0	-40.92	275.55	0.02	-40.90
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC[NH2+]CC1	REAL250004947040	0	33	0.0	-65.52	276.93	0.42	-65.10
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947041	0	33	0.0	-39.23	287.43	0.48	-38.75
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCC[NH2+]C1	REAL250004947042	0	33	0.0	-52.11	277.14	0.22	-51.89
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC=N1	REAL250004947043	0	29	0.0	-64.59	279.38	-1.85	-66.44
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947044	0	32	0.0	-62.55	289.78	0.35	-62.20
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947047	1	35	0.0	-43.66	303.62	-0.26	-43.92
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947048	0	33	0.0	-59.89	287.49	-0.60	-60.49
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947049	0	35	0.0	-38.44	290.70	-0.49	-38.93
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CSC[NH2+]1	REAL250004947050	1	25	0.0	-39.71	248.99	-1.07	-40.78
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947051	0	30	0.0	-42.00	263.05	-0.26	-42.26
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947053	1	33	0.0	-51.18	286.77	-0.57	-51.75
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCOC1	REAL250004947054	1	31	0.0	-44.41	277.78	-2.92	-47.33
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947055	0	35	0.0	-39.82	295.31	-0.34	-40.16
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947057	0	28	0.0	-39.08	254.30	-3.72	-42.80
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C2[NH2+]CCOC21	REAL250004947058	1	29	0.0	-41.44	254.25	-1.70	-43.14
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947059	0	30	0.0	-39.00	275.09	-3.16	-42.16
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C2CCC[NH2+]C21	REAL250004947060	0	31	0.0	-56.39	274.88	0.43	-55.96
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004947061	1	27	0.0	-43.30	253.75	-1.43	-44.73
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947062	1	33	0.0	-52.04	281.12	-0.65	-52.69
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947063	0	33	0.0	-57.07	282.60	-0.14	-57.21
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004947064	0	29	0.0	-71.79	279.07	-1.83	-73.62
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947066	0	31	0.0	-60.55	271.55	-2.26	-62.81
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947067	0	29	0.0	-64.02	263.71	-1.80	-65.82
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947068	0	33	0.0	-56.64	290.54	0.60	-56.04
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004947069	0	27	0.0	-47.82	255.02	-0.77	-48.59
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947070	1	32	0.0	-43.42	286.05	-0.78	-44.20
O=C([N-]S(=O)(=O)CC(F)(F)F)C12COC(C[NH2+]1)C2	REAL250004947074	0	29	0.0	-45.25	264.53	-2.48	-47.73
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947075	0	30	0.0	-63.45	267.78	-1.32	-64.77
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC[NH2+]C1	REAL250004947076	0	25	0.0	-63.72	242.24	-1.17	-64.89
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CCC[NH2+]C1	REAL250004947077	0	28	0.0	-63.05	257.45	-0.28	-63.33
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947078	1	27	0.0	-40.67	257.37	-1.80	-42.47
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1CCC[NH2+]C1	REAL250004947081	0	30	0.0	-58.76	266.00	-0.34	-59.10
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947082	0	31	0.0	-65.77	283.59	-0.69	-66.46
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CO1	REAL250004947083	0	27	0.0	-49.43	263.38	-2.03	-51.46
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947084	0	33	0.0	-59.17	286.85	0.27	-58.90
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947087	0	33	0.0	-40.53	276.28	0.40	-40.13
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947088	0	33	0.0	-59.18	286.85	0.27	-58.91
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947089	0	27	0.0	-70.81	269.57	-1.74	-72.55
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004947090	0	30	0.0	-39.24	272.14	-0.74	-39.98
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004947091	0	30	0.0	-39.23	272.13	-0.74	-39.97
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947092	0	30	0.0	-38.93	274.17	0.07	-38.86
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[NH2+]1	REAL250004947093	0	33	0.0	-40.25	280.93	0.48	-39.77
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)OC=C1	REAL250004947094	0	27	0.0	-46.81	261.76	-2.09	-48.90
CC1CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)[NH2+]C1	REAL250004947095	0	33	0.0	-38.16	287.42	0.45	-37.71
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947096	1	32	0.0	-47.53	272.73	-1.15	-48.68
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(CF)CC[NH2+]C1	REAL250004947097	0	30	0.0	-50.97	271.91	-0.25	-51.22
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)[NH2+]C1	REAL250004947098	0	33	0.0	-43.40	279.90	0.23	-43.17
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947099	0	30	0.0	-63.64	279.79	-2.92	-66.56
O=C([N-]S(=O)(=O)CC(F)(F)F)C1[NH2+]CCC12CC2	REAL250004947100	0	31	0.0	-41.41	276.01	0.52	-40.89
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947102	0	31	0.0	-64.77	283.42	-0.72	-65.49
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947103	0	30	0.0	-64.23	275.47	-1.11	-65.34
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947104	0	33	0.0	-68.40	294.38	-0.34	-68.74
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947105	0	30	0.0	-65.89	272.16	-1.19	-67.08
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004947106	0	30	0.0	-51.92	267.36	-1.37	-53.29
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)[NH2+]1	REAL250004947108	0	33	0.0	-36.10	287.11	0.65	-35.45
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947109	0	32	0.0	-60.95	282.96	-0.77	-61.72
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004947110	0	30	0.0	-61.25	273.44	-0.87	-62.12
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947111	0	29	0.0	-50.56	268.46	-0.38	-50.94
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947112	0	33	0.0	-64.37	286.73	-0.67	-65.04
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC[NH2+]C1	REAL250004947114	0	33	0.0	-62.00	286.57	0.14	-61.86
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947115	0	33	0.0	-39.28	288.52	0.19	-39.09
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947116	0	33	0.0	-39.13	288.53	0.21	-38.92
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCO1	REAL250004947117	0	31	0.0	-48.35	276.27	-2.54	-50.89
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC=CC1	REAL250004947118	1	28	0.0	-49.71	259.00	-1.32	-51.03
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947119	0	26	0.0	-63.29	253.01	-2.27	-65.56
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947120	0	35	0.0	-53.22	296.22	0.03	-53.19
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCCC1	REAL250004947121	1	33	0.0	-44.61	286.02	-0.25	-44.86
C[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[C@@H]([NH3+])C1	REAL250004947123	0	33	0.0	-62.97	287.05	-0.81	-63.78
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947125	0	33	0.0	-40.09	288.40	0.14	-39.95
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)CO1	REAL250004947126	0	31	0.0	-65.06	280.40	-2.91	-67.97
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947127	0	30	0.0	-50.40	281.26	0.17	-50.23
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947128	0	33	0.0	-62.55	283.78	0.36	-62.19
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947129	1	35	0.0	-41.10	292.41	-0.30	-41.40
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947130	0	33	0.0	-64.38	286.73	-0.67	-65.05
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004947132	0	29	0.0	-78.04	279.98	-1.92	-79.96
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=NO1	REAL250004947134	1	26	0.0	-78.30	261.48	-2.69	-80.99
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947135	0	30	0.0	-57.80	268.92	-1.38	-59.18
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[C@@H]12	REAL250004947137	0	28	0.0	-64.71	263.65	-1.18	-65.89
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC[NH2+]C1	REAL250004947139	1	31	0.0	-52.33	281.92	-0.40	-52.73
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947141	0	35	0.0	-40.20	299.30	-0.21	-40.41
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004947142	0	31	0.0	-46.78	272.47	-1.12	-47.90
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=NN1	REAL250004947143	0	27	0.0	-80.77	265.63	-3.79	-84.56
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004947143	1	27	0.0	-65.44	265.73	-3.79	-69.23
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947144	0	33	0.0	-36.12	284.08	0.66	-35.46
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947146	0	32	0.0	-39.89	277.30	-0.97	-40.86
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947147	0	32	0.0	-38.52	274.79	-0.88	-39.40
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947148	0	33	0.0	-36.09	284.07	0.66	-35.43
CC12CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)(C1)[NH2+]C2	REAL250004947149	0	31	0.0	-46.47	279.49	-0.12	-46.59
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947150	0	35	0.0	-40.19	299.30	-0.21	-40.40
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947151	0	33	0.0	-62.61	283.78	0.37	-62.24
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[NH2+]C2	REAL250004947153	0	31	0.0	-60.19	278.33	0.10	-60.09
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947154	0	31	0.0	-42.77	267.07	-2.99	-45.76
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947155	0	29	0.0	-39.86	260.64	-1.48	-41.34
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947156	0	29	0.0	-39.84	260.64	-1.48	-41.32
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947157	0	30	0.0	-51.65	267.57	-1.32	-52.97
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)(C1)OC2	REAL250004947158	0	29	0.0	-70.22	269.61	-3.50	-73.72
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947162	1	29	0.0	-43.30	264.55	-1.56	-44.86
CC1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[NH2+]C1	REAL250004947163	0	33	0.0	-51.36	282.16	-0.01	-51.37
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947164	0	29	0.0	-64.64	264.64	-1.70	-66.34
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947165	0	30	0.0	-47.33	268.36	-0.86	-48.19
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947166	0	31	0.0	-55.04	273.98	-1.02	-56.06
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004947167	0	31	0.0	-64.57	273.12	0.05	-64.52
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CO1	REAL250004947168	0	31	0.0	-65.37	279.47	-2.92	-68.29
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC[NH2+]CCC1	REAL250004947169	0	31	0.0	-65.63	272.26	0.38	-65.25
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC([NH3+])C1	REAL250004947170	0	30	0.0	-64.19	269.97	-1.40	-65.59
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947171	0	31	0.0	-64.96	280.39	-0.49	-65.45
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=COC2=C1C[NH2+]C2	REAL250004947172	1	28	0.0	-66.48	269.99	-0.71	-67.19
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947173	0	33	0.0	-51.50	283.35	0.01	-51.49
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004947174	0	33	0.0	-63.36	288.16	-0.76	-64.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC=CC1	REAL250004947175	0	31	0.0	-54.23	273.39	0.01	-54.22
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC[NH2+]C12CC2	REAL250004947176	0	31	0.0	-52.64	277.98	0.08	-52.56
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947177	0	30	0.0	-74.68	276.95	-1.15	-75.83
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947178	0	30	0.0	-65.67	278.17	-1.11	-66.78
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[C@H]12	REAL250004947179	0	28	0.0	-72.66	262.40	-1.15	-73.81
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C=CC[NH2+]C1	REAL250004947180	0	28	0.0	-55.28	257.62	-0.47	-55.75
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947182	1	31	0.0	-38.22	274.57	-1.48	-39.70
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004947183	0	31	0.0	-39.24	269.83	0.17	-39.07
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[NH2+]1	REAL250004947184	0	30	0.0	-55.62	268.60	-0.39	-56.01
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947185	0	45	0.0	-53.68	340.01	1.94	-51.74
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947186	1	39	0.0	-46.33	307.62	0.73	-45.60
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947187	1	39	0.0	-45.15	307.67	0.47	-44.68
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947188	0	39	0.0	-42.72	308.10	0.82	-41.90
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947189	0	37	0.0	-41.33	293.60	1.40	-39.93
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947190	0	39	0.0	-42.69	308.11	0.82	-41.87
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3CCCC3)CC12	REAL250004947191	0	41	0.0	-80.00	317.93	1.30	-78.70
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947192	0	40	0.0	-38.84	310.04	2.19	-36.65
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)[C@H]2C[C@H]21	REAL250004947193	0	38	0.0	-74.84	304.39	0.92	-73.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004947194	0	40	0.0	-49.74	307.57	2.10	-47.64
O=C([N-]S(=O)(=O)C1CCCC1)C12CCC1CC[NH2+]2	REAL250004947195	0	38	0.0	-49.88	297.37	1.84	-48.04
O=C([N-]S(=O)(=O)C1CCCC1)C12CC(C1)C[NH2+]2	REAL250004947197	0	35	0.0	-50.68	284.23	0.92	-49.76
O=C([N-]S(=O)(=O)C1CCCC1)C12CCC(C[NH2+]1)C2	REAL250004947198	0	38	0.0	-49.25	298.61	1.51	-47.74
O=C([N-]S(=O)(=O)C1CCCC1)C12CC1C[NH2+]CCC2	REAL250004947199	0	41	0.0	-67.45	315.92	2.43	-65.02
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947200	1	37	0.0	-45.92	303.93	0.54	-45.38
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947201	0	42	0.0	-42.79	329.60	1.60	-41.19
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004947202	0	34	0.0	-84.54	301.62	0.60	-83.94
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947203	0	42	0.0	-42.75	329.60	1.60	-41.15
N#CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]CC1	REAL250004947204	0	41	0.0	-64.53	327.40	2.04	-62.49
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947205	0	40	0.0	-60.96	314.82	2.15	-58.81
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947206	0	38	0.0	-41.04	309.70	1.95	-39.09
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947207	0	37	0.0	-57.14	294.66	1.07	-56.07
O=C([N-]S(=O)(=O)C1CCCC1)C1=CCC[NH2+]CC1	REAL250004947208	0	38	0.0	-75.63	298.28	2.05	-73.58
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947209	0	42	0.0	-67.92	316.55	0.65	-67.27
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947210	0	43	0.0	-44.21	315.74	1.15	-43.06
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947211	0	40	0.0	-52.59	309.46	1.38	-51.21
COCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]C1	REAL250004947213	0	41	0.0	-53.52	324.98	0.48	-53.04
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947214	1	40	0.0	-56.88	333.47	1.28	-55.60
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947215	0	35	0.0	-82.10	288.31	0.27	-81.83
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947217	0	37	0.0	-46.78	295.23	0.67	-46.11
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)[NH3+]	REAL250004947218	0	42	0.0	-44.43	315.94	1.08	-43.35
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947219	0	45	0.0	-41.36	325.01	1.62	-39.74
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947220	1	37	0.0	-51.52	311.97	0.50	-51.02
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947221	0	40	0.0	-74.31	308.13	0.86	-73.45
O=C([N-]S(=O)(=O)C1CCCC1)C1CC12CCC[NH2+]C2	REAL250004947222	0	41	0.0	-52.00	321.76	2.53	-49.47
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]1	REAL250004947223	0	40	0.0	-48.04	308.44	2.36	-45.68
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947224	0	37	0.0	-60.99	298.93	1.40	-59.59
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CO1	REAL250004947225	0	34	0.0	-78.78	293.85	-0.39	-79.17
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947227	0	40	0.0	-76.86	339.30	1.39	-75.47
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947228	0	37	0.0	-70.20	299.29	-0.84	-71.04
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947229	0	37	0.0	-62.75	299.66	0.49	-62.26
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)C2	REAL250004947230	0	38	0.0	-86.10	309.39	0.99	-85.11
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC2(CCC2)C1	REAL250004947231	1	41	0.0	-54.40	318.60	1.52	-52.88
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947232	0	39	0.0	-83.38	320.85	2.62	-80.76
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947233	0	45	0.0	-50.40	336.31	1.41	-48.99
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947234	0	40	0.0	-59.53	316.28	1.92	-57.61
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947235	0	37	0.0	-71.92	299.14	0.42	-71.50
O=C([N-]S(=O)(=O)C1CCCC1)C(F)C1CC[NH2+]C1	REAL250004947236	0	37	0.0	-64.81	297.81	1.19	-63.62
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947237	0	38	0.0	-54.62	307.04	-1.37	-55.99
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947239	0	37	0.0	-40.65	289.16	0.44	-40.21
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947240	0	40	0.0	-69.49	312.67	0.86	-68.63
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947241	0	40	0.0	-47.05	301.81	0.84	-46.21
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947242	0	40	0.0	-58.55	306.17	0.64	-57.91
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947243	0	43	0.0	-48.30	318.92	1.40	-46.90
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947244	0	40	0.0	-70.55	313.62	0.92	-69.63
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]1	REAL250004947245	0	40	0.0	-64.56	313.62	1.95	-62.61
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2C=CC1[NH2+]C2	REAL250004947247	0	39	0.0	-37.40	301.26	2.26	-35.14
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC(C2CC2)[NH2+]1	REAL250004947248	0	41	0.0	-40.30	326.62	2.80	-37.50
O=C([N-]S(=O)(=O)C1CCCC1)C1[NH2+]CC12CCCC2	REAL250004947249	0	41	0.0	-48.19	318.89	1.80	-46.39
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947250	0	41	0.0	-53.66	325.51	0.23	-53.43
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947251	0	38	0.0	-65.85	300.41	-0.16	-66.01
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004947252	0	35	0.0	-45.19	279.16	1.03	-44.16
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947253	0	41	0.0	-73.78	326.91	2.57	-71.21
O=C([N-]S(=O)(=O)C1CCCC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004947254	0	39	0.0	-57.78	307.38	-0.27	-58.05
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCOC1	REAL250004947255	0	41	0.0	-59.83	310.65	-0.05	-59.88
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947256	0	35	0.0	-48.55	280.59	-0.44	-48.99
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC(C[NH3+])=C1	REAL250004947258	0	37	0.0	-82.17	311.30	0.25	-81.92
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947259	0	37	0.0	-46.83	305.56	-0.31	-47.14
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947260	0	40	0.0	-54.47	326.09	2.71	-51.76
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1CCCC1	REAL250004947261	0	41	0.0	-60.64	323.54	2.53	-58.11
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=CO1	REAL250004947262	1	33	0.0	-56.85	283.87	-3.94	-60.79
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1(F)F	REAL250004947263	0	34	0.0	-59.58	288.83	-0.07	-59.65
O=C([N-]S(=O)(=O)C1CCCC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004947264	0	41	0.0	-59.12	313.88	2.14	-56.98
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947265	0	41	0.0	-55.61	327.81	2.44	-53.17
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947266	0	43	0.0	-70.15	319.74	1.39	-68.76
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004947267	0	35	0.0	-44.91	278.36	0.93	-43.98
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947268	0	40	0.0	-55.48	313.81	1.77	-53.71
O=C([N-]S(=O)(=O)C1CCCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004947269	0	38	0.0	-36.01	289.64	2.46	-33.55
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004947270	0	38	0.0	-61.17	292.42	1.31	-59.86
O=C([N-]S(=O)(=O)C1CCCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004947271	0	38	0.0	-49.75	298.93	2.04	-47.71
O=C([N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]CC1	REAL250004947272	0	37	0.0	-67.52	292.10	1.23	-66.29
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004947275	0	37	0.0	-89.12	310.01	1.52	-87.60
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC[NH2+]C1	REAL250004947276	0	37	0.0	-62.62	292.51	1.20	-61.42
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947278	1	39	0.0	-44.53	308.27	0.47	-44.06
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947281	0	42	0.0	-43.25	324.91	2.50	-40.75
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947283	0	42	0.0	-76.94	337.60	1.58	-75.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004947285	1	37	0.0	-53.67	293.46	0.29	-53.38
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004947286	0	40	0.0	-41.05	325.35	2.30	-38.75
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947287	0	37	0.0	-78.52	310.01	1.51	-77.01
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947288	0	39	0.0	-74.52	316.10	0.80	-73.72
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947293	0	40	0.0	-65.06	309.74	1.92	-63.14
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004947294	0	35	0.0	-43.43	283.02	1.29	-42.14
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004947296	1	37	0.0	-50.14	295.46	0.76	-49.38
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947297	1	39	0.0	-49.28	306.29	0.55	-48.73
O=C([N-]S(=O)(=O)C1CCCC1)C1CC12CC[NH2+]CC2	REAL250004947298	0	41	0.0	-66.25	320.27	2.49	-63.76
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947299	0	34	0.0	-66.60	289.02	-3.71	-70.31
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947300	0	39	0.0	-64.61	305.49	-0.94	-65.55
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947301	0	37	0.0	-42.40	304.54	2.15	-40.25
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947302	0	40	0.0	-60.41	306.78	0.68	-59.73
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947303	0	37	0.0	-53.40	304.41	1.87	-51.53
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947305	0	39	0.0	-52.89	312.20	1.69	-51.20
COC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]CC1	REAL250004947306	0	41	0.0	-52.91	311.53	-0.01	-52.92
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1CCCC[NH2+]1	REAL250004947307	0	37	0.0	-41.54	292.52	1.41	-40.13
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947308	1	37	0.0	-48.68	313.75	0.44	-48.24
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CCCC[NH2+]1	REAL250004947310	0	37	0.0	-41.64	292.52	1.41	-40.23
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947311	1	37	0.0	-48.41	314.22	0.44	-47.97
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947312	1	39	0.0	-45.86	303.13	0.78	-45.08
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004947313	0	35	0.0	-72.26	285.74	1.26	-71.00
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947314	0	37	0.0	-40.87	293.39	1.45	-39.42
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947315	0	43	0.0	-69.39	332.17	2.64	-66.75
O=C([N-]S(=O)(=O)C1CCCC1)C1C[NH2+]CCO1	REAL250004947316	0	35	0.0	-66.16	284.15	-0.08	-66.24
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947318	0	43	0.0	-72.97	332.18	2.65	-70.32
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947319	0	41	0.0	-72.07	326.31	1.56	-70.51
O=C([N-]S(=O)(=O)C1CCCC1)C1CSC[NH2+]1	REAL250004947320	1	32	0.0	-41.71	274.95	0.46	-41.25
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947321	1	37	0.0	-47.41	303.29	-1.72	-49.13
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947322	1	39	0.0	-45.16	312.62	0.76	-44.40
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947324	0	40	0.0	-67.64	309.74	1.90	-65.74
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004947325	0	40	0.0	-54.09	323.16	2.69	-51.40
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]CC1	REAL250004947326	0	40	0.0	-55.39	305.82	1.59	-53.80
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]C1	REAL250004947327	0	40	0.0	-44.74	305.78	1.81	-42.93
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]C1	REAL250004947328	0	37	0.0	-61.55	292.63	0.91	-60.64
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]C1	REAL250004947329	0	40	0.0	-51.54	307.68	2.21	-49.33
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947331	0	40	0.0	-79.25	312.70	0.87	-78.38
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947332	0	40	0.0	-60.43	306.94	0.68	-59.75
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947333	0	39	0.0	-41.95	303.86	0.56	-41.39
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]1	REAL250004947336	0	37	0.0	-47.85	292.98	1.21	-46.64
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947337	0	38	0.0	-40.54	301.71	-0.20	-40.74
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947340	0	34	0.0	-63.05	285.40	-1.22	-64.27
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CS1	REAL250004947341	1	33	0.0	-82.67	296.72	-1.61	-84.28
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947342	0	39	0.0	-63.84	307.46	0.40	-63.44
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947345	0	40	0.0	-44.17	331.34	1.28	-42.89
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]1	REAL250004947346	0	41	0.0	-46.70	321.92	2.99	-43.71
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCCC[NH2+]1	REAL250004947348	0	40	0.0	-39.51	304.55	1.89	-37.62
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004947350	0	34	0.0	-82.02	293.41	-0.39	-82.41
O=C([N-]S(=O)(=O)C1CCCC1)C12CCC(CC1)[NH2+]2	REAL250004947351	0	38	0.0	-48.28	298.67	1.40	-46.88
O=C([N-]S(=O)(=O)C1CCCC1)C1(F)CC[NH2+]C1	REAL250004947352	0	34	0.0	-55.98	279.78	0.47	-55.51
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947353	0	39	0.0	-62.29	305.66	-1.22	-63.51
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004947354	0	41	0.0	-43.45	328.94	0.94	-42.51
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004947355	0	37	0.0	-41.46	293.90	1.00	-40.46
O=C([N-]S(=O)(=O)C1CCCC1)C1C[NH2+]CC12CC2	REAL250004947360	0	38	0.0	-60.57	304.60	1.59	-58.98
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947362	0	39	0.0	-69.57	298.05	0.36	-69.21
O=C([N-]S(=O)(=O)C1CCCC1)C1CC12CC[NH2+]C2	REAL250004947363	0	38	0.0	-61.35	306.04	1.78	-59.57
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947364	0	34	0.0	-64.79	283.43	-1.48	-66.27
O=C([N-]S(=O)(=O)C1CCCC1)C1C[NH2+]CCC1(F)F	REAL250004947365	0	37	0.0	-72.59	301.77	1.29	-71.30
O=C([N-]S(=O)(=O)C1CCCC1)C1([NH2+]C2CC2)CCC1	REAL250004947366	0	41	0.0	-49.47	325.05	2.93	-46.54
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004947367	0	35	0.0	-71.37	300.34	-1.28	-72.65
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947371	0	45	0.0	-41.82	317.77	3.07	-38.75
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947372	0	41	0.0	-56.18	326.43	0.21	-55.97
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947373	1	42	0.0	-44.45	326.50	1.14	-43.31
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947374	0	39	0.0	-41.28	312.76	2.04	-39.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004947376	0	37	0.0	-51.28	292.25	1.45	-49.83
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947377	0	39	0.0	-40.31	311.85	1.88	-38.43
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947378	0	37	0.0	-39.19	299.74	1.83	-37.36
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004947380	0	38	0.0	-70.67	304.49	0.49	-70.18
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947381	0	40	0.0	-58.14	309.00	1.79	-56.35
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004947382	0	36	0.0	-86.48	309.57	-2.09	-88.57
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947383	0	37	0.0	-65.98	293.50	1.22	-64.76
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[NH2+]CCO1	REAL250004947384	0	35	0.0	-66.12	283.98	-0.09	-66.21
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004947386	0	37	0.0	-44.90	293.42	0.36	-44.54
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)C[NH2+]CCO1	REAL250004947387	0	38	0.0	-46.15	298.16	-0.33	-46.48
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947389	1	37	0.0	-45.54	300.45	0.76	-44.78
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947390	0	40	0.0	-67.46	315.94	1.99	-65.47
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004947391	0	38	0.0	-83.22	313.56	2.80	-80.42
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947393	1	40	0.0	-45.74	325.43	1.33	-44.41
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[NH2+]CCO1	REAL250004947394	0	35	0.0	-66.17	284.15	-0.08	-66.25
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947395	0	42	0.0	-40.60	317.26	1.05	-39.55
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004947396	0	40	0.0	-58.19	307.42	1.67	-56.52
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCC1	REAL250004947397	1	37	0.0	-46.41	297.52	0.44	-45.97
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC[NH2+]1	REAL250004947400	0	40	0.0	-50.67	304.82	1.99	-48.68
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947402	0	37	0.0	-43.73	301.92	1.57	-42.16
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC[NH2+]CC1	REAL250004947403	0	40	0.0	-71.54	303.99	1.67	-69.87
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947404	0	40	0.0	-41.96	313.37	2.01	-39.95
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC[NH2+]C1	REAL250004947405	0	40	0.0	-55.94	303.65	1.76	-54.18
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=N1	REAL250004947406	0	36	0.0	-70.09	305.34	-0.33	-70.42
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947407	0	39	0.0	-67.41	316.34	1.89	-65.52
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004947408	0	40	0.0	-88.00	327.71	2.25	-85.75
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947412	1	42	0.0	-45.34	330.18	1.28	-44.06
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947413	0	40	0.0	-64.23	314.01	0.93	-63.30
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CCC1[NH2+]C2	REAL250004947414	0	41	0.0	-39.46	309.34	2.33	-37.13
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947415	0	42	0.0	-40.80	317.25	1.04	-39.76
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947416	0	43	0.0	-39.99	333.62	2.49	-37.50
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CSC[NH2+]1	REAL250004947417	1	32	0.0	-43.52	273.70	0.47	-43.05
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947418	0	37	0.0	-43.98	293.94	1.18	-42.80
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947420	1	40	0.0	-53.58	313.19	0.96	-52.62
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947421	1	43	0.0	-52.82	321.45	1.61	-51.21
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCOC1	REAL250004947423	1	38	0.0	-49.45	303.46	-1.34	-50.79
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947424	0	42	0.0	-42.38	321.26	1.20	-41.18
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947425	0	43	0.0	-59.84	332.23	2.91	-56.93
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004947426	0	40	0.0	-91.66	331.52	2.30	-89.36
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947427	1	39	0.0	-55.12	325.08	0.02	-55.10
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004947429	0	43	0.0	-66.22	329.83	1.68	-64.54
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947431	0	35	0.0	-40.33	280.73	-2.18	-42.51
O=C([N-]S(=O)(=O)C1CCCC1)C1C2[NH2+]CCOC21	REAL250004947432	1	36	0.0	-51.89	281.14	0.16	-51.73
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947433	0	37	0.0	-41.00	301.65	-1.62	-42.62
O=C([N-]S(=O)(=O)C1CCCC1)C1C2CCC[NH2+]C21	REAL250004947434	0	38	0.0	-60.78	300.84	1.96	-58.82
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947435	0	39	0.0	-44.71	319.75	0.10	-44.61
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947436	1	40	0.0	-54.40	307.53	0.87	-53.53
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947438	0	40	0.0	-55.91	306.78	1.37	-54.54
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947439	0	36	0.0	-44.03	301.30	-1.86	-45.89
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947440	0	43	0.0	-62.48	317.70	1.95	-60.53
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947441	0	36	0.0	-77.44	305.03	-0.29	-77.73
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCOC1	REAL250004947443	0	41	0.0	-55.80	318.64	-0.25	-56.05
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947444	0	43	0.0	-59.82	332.25	2.91	-56.91
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947445	1	43	0.0	-53.98	330.80	1.35	-52.63
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)CO2	REAL250004947446	0	39	0.0	-76.32	316.34	-1.01	-77.33
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947447	1	38	0.0	-50.81	307.65	-1.31	-52.12
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947448	0	43	0.0	-59.13	320.68	1.34	-57.79
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CCC1	REAL250004947449	0	43	0.0	-56.24	329.92	1.87	-54.37
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004947450	0	37	0.0	-63.92	304.76	1.24	-62.68
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947451	0	38	0.0	-64.24	298.07	-0.72	-64.96
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2C[NH2+]CCN2C=N1	REAL250004947452	0	38	0.0	-75.80	310.38	1.77	-74.03
O=C([N-]S(=O)(=O)C1CCCC1)C1C[NH2+]CC12CCC2	REAL250004947454	0	41	0.0	-61.67	318.36	2.01	-59.66
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947455	0	40	0.0	-61.18	316.54	2.14	-59.04
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947456	1	39	0.0	-45.17	312.62	0.76	-44.41
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCCC2)CCOC1	REAL250004947459	0	41	0.0	-64.81	323.09	-0.84	-65.65
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]1	REAL250004947460	0	43	0.0	-58.93	331.07	2.40	-56.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC(OC)C1	REAL250004947461	0	41	0.0	-41.43	322.31	0.81	-40.62
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[C@H](O)C1	REAL250004947462	1	38	0.0	-52.58	302.07	-3.10	-55.68
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)[NH2+]C1	REAL250004947463	0	43	0.0	-39.85	327.38	2.50	-37.35
O=C([N-]S(=O)(=O)C1CCCC1)C12COC(C[NH2+]1)C2	REAL250004947465	0	36	0.0	-47.18	291.10	-0.94	-48.12
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947466	0	37	0.0	-70.34	294.25	0.23	-70.11
O=C([N-]S(=O)(=O)C1CCCC1)C1=CCC[NH2+]C1	REAL250004947468	0	35	0.0	-67.90	283.40	1.25	-66.65
O=C([N-]S(=O)(=O)C1CCCC1)C1C[NH2+]CC2=CNN=C21	REAL250004947470	0	38	0.0	-66.89	309.94	-0.20	-67.09
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947471	0	41	0.0	-81.64	312.37	1.39	-80.25
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1CCC[NH2+]C1	REAL250004947473	0	37	0.0	-62.30	292.51	1.22	-61.08
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)SC=C1	REAL250004947474	0	34	0.0	-46.48	294.99	0.47	-46.01
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947475	0	38	0.0	-70.67	310.11	0.85	-69.82
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004947476	0	41	0.0	-65.52	322.49	2.49	-63.03
O=C([N-]S(=O)(=O)C1CCCC1)C12CC(C[NH2+]1)CCC2	REAL250004947477	0	41	0.0	-45.03	308.32	2.15	-42.88
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947478	0	41	0.0	-70.91	323.98	1.04	-69.87
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CO1	REAL250004947479	0	34	0.0	-52.75	289.82	-0.49	-53.24
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004947480	0	41	0.0	-41.15	316.07	2.43	-38.72
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947481	0	40	0.0	-49.53	306.64	1.72	-47.81
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947482	0	43	0.0	-73.76	323.89	1.73	-72.03
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947483	0	41	0.0	-39.93	325.56	2.73	-37.20
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC(F)(F)C1	REAL250004947485	1	37	0.0	-50.57	310.25	0.67	-49.90
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947486	1	38	0.0	-50.71	307.74	-1.32	-52.03
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947487	1	41	0.0	-47.58	321.51	-0.57	-48.15
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947488	0	40	0.0	-43.67	302.23	1.94	-41.73
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CCSC1	REAL250004947489	0	38	0.0	-40.21	307.13	0.75	-39.46
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947490	0	40	0.0	-63.04	313.25	1.79	-61.25
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947491	0	34	0.0	-75.58	296.13	-0.20	-75.78
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004947492	0	37	0.0	-41.74	298.09	0.79	-40.95
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004947493	0	37	0.0	-41.76	298.08	0.79	-40.97
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947494	0	37	0.0	-41.82	300.26	1.46	-40.36
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CCCC2)C[NH2+]C1	REAL250004947495	0	38	0.0	-60.74	306.73	1.15	-59.59
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947496	0	43	0.0	-61.81	327.42	2.19	-59.62
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C[NH2+]1	REAL250004947497	0	40	0.0	-43.34	306.86	2.03	-41.31
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC=C1	REAL250004947498	0	34	0.0	-50.19	287.71	-0.57	-50.76
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)[NH2+]C1	REAL250004947499	0	40	0.0	-40.37	313.94	1.99	-38.38
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947500	0	36	0.0	-52.96	305.68	-0.60	-53.56
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947501	1	39	0.0	-49.53	299.28	0.39	-49.14
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(CCC2)C[NH2+]1	REAL250004947502	0	41	0.0	-41.78	321.63	2.37	-39.41
O=C([N-]S(=O)(=O)C1CCCC1)C1(CF)CC[NH2+]C1	REAL250004947503	0	37	0.0	-45.99	298.02	1.03	-44.96
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)[NH2+]C1	REAL250004947504	0	40	0.0	-45.98	305.84	1.78	-44.20
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC(C(F)F)C1	REAL250004947505	1	37	0.0	-51.27	306.93	0.54	-50.73
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947506	0	37	0.0	-68.36	306.36	-1.38	-69.74
O=C([N-]S(=O)(=O)C1CCCC1)C1[NH2+]CCC12CC2	REAL250004947507	0	38	0.0	-44.08	301.97	2.06	-42.02
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2=CC[NH2+]CC2)CC1	REAL250004947508	0	42	0.0	-73.45	336.00	3.08	-70.37
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947509	0	43	0.0	-83.66	330.95	1.63	-82.03
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCCCC1	REAL250004947510	1	43	0.0	-50.85	307.82	1.64	-49.21
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004947511	0	41	0.0	-44.53	311.91	2.13	-42.40
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947513	0	38	0.0	-69.67	309.71	0.81	-68.86
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947514	0	37	0.0	-68.18	302.04	0.44	-67.74
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947515	0	40	0.0	-74.40	320.32	1.20	-73.20
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]CC1	REAL250004947516	0	42	0.0	-57.17	327.51	3.13	-54.04
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947517	0	37	0.0	-70.83	298.69	0.35	-70.48
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004947518	0	37	0.0	-57.02	295.17	0.22	-56.80
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947519	1	36	0.0	-39.00	302.76	-0.64	-39.64
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC12CCC2	REAL250004947520	0	41	0.0	-53.76	330.32	1.64	-52.12
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)[NH2+]1	REAL250004947521	0	40	0.0	-38.46	313.67	2.19	-36.27
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947522	0	41	0.0	-45.07	308.67	1.89	-43.18
O=C([N-]S(=O)(=O)C1CCCC1)C12CC1CC[NH2+]CC2	REAL250004947523	0	41	0.0	-69.41	316.03	2.49	-66.92
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(C1)CCC[NH2+]2	REAL250004947525	0	41	0.0	-64.93	322.50	2.28	-62.65
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947526	0	39	0.0	-64.60	309.52	0.77	-63.83
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947527	0	37	0.0	-65.05	300.01	0.67	-64.38
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC2CC21	REAL250004947528	1	41	0.0	-52.98	312.46	1.44	-51.54
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004947529	0	40	0.0	-79.00	332.39	2.11	-76.89
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947530	0	40	0.0	-69.49	312.67	0.86	-68.63
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]C1	REAL250004947532	0	40	0.0	-56.16	312.36	1.71	-54.45
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947533	0	40	0.0	-41.94	314.49	1.74	-40.20
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947534	0	40	0.0	-41.54	315.04	1.74	-39.80
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCO1	REAL250004947535	0	38	0.0	-51.01	301.48	-0.96	-51.97
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC=CC1	REAL250004947536	1	35	0.0	-52.21	284.84	0.22	-51.99
O=C([N-]S(=O)(=O)C1CCCC1)C1=NOC2=C1C[NH2+]CC2	REAL250004947537	0	37	0.0	-70.68	306.83	0.98	-69.70
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947538	0	33	0.0	-67.45	279.57	-0.73	-68.18
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947539	0	42	0.0	-69.77	321.43	1.35	-68.42
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCC[NH2+]1	REAL250004947540	0	43	0.0	-59.15	324.42	2.48	-56.67
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCC1	REAL250004947541	1	40	0.0	-46.92	313.22	1.17	-45.75
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947542	1	43	0.0	-46.84	337.19	1.64	-45.20
O=C([N-]S(=O)(=O)C1CCCC1)C1(CF)CC[NH2+]CC1	REAL250004947544	0	40	0.0	-49.22	311.15	1.66	-47.56
O=C([N-]S(=O)(=O)C1CCCC1)C1[NH2+]CCC12CCC2	REAL250004947546	0	41	0.0	-44.11	316.48	2.52	-41.59
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[C@@H]([NH3+])C1	REAL250004947547	0	40	0.0	-65.31	312.65	0.74	-64.57
O=C([N-]S(=O)(=O)C1CCCC1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004947548	0	42	0.0	-72.52	320.03	2.87	-69.65
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947549	1	43	0.0	-47.37	345.42	0.00	-47.37
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947550	1	40	0.0	-47.46	325.15	-0.76	-48.22
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947551	0	40	0.0	-42.87	314.38	1.67	-41.20
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CO1	REAL250004947552	0	38	0.0	-68.37	306.33	-1.33	-69.70
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947553	0	37	0.0	-53.33	307.82	1.71	-51.62
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947554	0	40	0.0	-51.45	309.70	1.90	-49.55
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947555	1	42	0.0	-42.70	319.40	1.19	-41.51
O=C([N-]S(=O)(=O)C1CCCC1)C1CC(F)(F)CC[NH2+]1	REAL250004947557	0	37	0.0	-43.54	304.59	1.54	-42.00
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947558	0	40	0.0	-69.60	312.68	0.86	-68.74
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947559	0	41	0.0	-77.44	321.83	0.09	-77.35
O=C([N-]S(=O)(=O)C1CCCC1)C(F)C1CC[NH2+]CC1	REAL250004947561	0	40	0.0	-69.33	318.06	1.92	-67.41
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947562	0	43	0.0	-78.25	322.89	1.32	-76.93
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947564	0	36	0.0	-84.16	305.94	-0.40	-84.56
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NO1	REAL250004947565	1	33	0.0	-84.03	287.90	-1.16	-85.19
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947566	0	37	0.0	-56.40	292.75	0.40	-56.00
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947567	0	43	0.0	-56.14	328.39	1.77	-54.37
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2CC2)CC[NH2+]C1	REAL250004947568	0	41	0.0	-62.05	315.64	2.59	-59.46
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947569	0	41	0.0	-81.08	325.13	0.16	-80.92
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947570	0	41	0.0	-43.21	304.91	1.52	-41.69
O=C([N-]S(=O)(=O)C1CCCC1)C1[NH2+]CCC1C1CC1	REAL250004947571	0	41	0.0	-44.07	325.15	2.66	-41.41
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCCC3)C[C@@H]12	REAL250004947573	0	35	0.0	-69.54	289.57	0.36	-69.18
N#CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]C1	REAL250004947574	1	38	0.0	-55.88	307.87	1.12	-54.76
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947576	0	41	0.0	-48.71	318.89	0.16	-48.55
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)CO1	REAL250004947577	0	41	0.0	-73.38	326.08	-0.66	-74.04
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947578	0	42	0.0	-44.01	325.08	1.17	-42.84
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004947579	0	38	0.0	-49.27	298.76	0.42	-48.85
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947580	0	34	0.0	-70.64	291.69	-2.26	-72.90
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NN1	REAL250004947580	1	34	0.0	-86.99	291.59	-2.26	-89.25
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947581	0	40	0.0	-38.91	310.04	2.19	-36.72
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004947582	0	41	0.0	-70.50	316.03	2.10	-68.40
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947584	0	39	0.0	-42.41	303.26	0.56	-41.85
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947585	0	39	0.0	-41.88	303.86	0.57	-41.31
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947586	0	40	0.0	-38.87	310.03	2.19	-36.68
CC12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)[NH2+]C2	REAL250004947587	0	38	0.0	-49.09	306.05	1.43	-47.66
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947589	0	42	0.0	-42.74	325.25	1.33	-41.41
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947590	0	40	0.0	-67.32	310.20	1.90	-65.42
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CCCC1)C[NH2+]C2	REAL250004947592	0	38	0.0	-68.67	302.88	1.72	-66.95
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC[NH2+]C1	REAL250004947593	0	41	0.0	-57.81	322.95	2.06	-55.75
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]C1	REAL250004947594	0	43	0.0	-43.64	317.95	3.03	-40.61
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2CCC[NH2+]2)CC1	REAL250004947595	0	41	0.0	-62.78	320.18	3.06	-59.72
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947596	0	38	0.0	-45.03	293.01	-1.44	-46.47
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947597	0	37	0.0	-51.80	294.18	0.17	-51.63
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]C1	REAL250004947598	0	43	0.0	-69.40	324.57	1.97	-67.43
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC=CCC1	REAL250004947599	1	41	0.0	-47.62	318.06	1.64	-45.98
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCSCC1	REAL250004947600	1	38	0.0	-44.28	299.09	1.89	-42.39
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)OC2	REAL250004947601	0	36	0.0	-75.60	295.59	-1.95	-77.55
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(C1)CC[NH2+]C2	REAL250004947604	0	41	0.0	-71.93	322.12	2.30	-69.63
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004947605	1	33	0.0	-79.64	297.30	-1.36	-81.00
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947606	0	37	0.0	-71.01	309.50	-0.42	-71.43
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947607	0	45	0.0	-66.71	336.59	1.41	-65.30
CC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]C1	REAL250004947610	0	40	0.0	-55.31	308.59	1.52	-53.79
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947611	0	36	0.0	-62.02	295.44	-0.20	-62.22
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NO1	REAL250004947612	0	36	0.0	-87.40	309.41	-0.39	-87.79
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947613	0	37	0.0	-48.43	294.54	0.71	-47.72
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CN=C1	REAL250004947614	0	39	0.0	-42.94	319.67	0.50	-42.44
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947615	0	38	0.0	-58.34	300.84	0.53	-57.81
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004947616	0	38	0.0	-73.61	299.26	1.68	-71.93
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)CO1	REAL250004947617	0	38	0.0	-68.35	305.87	-1.41	-69.76
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC([NH3+])CCO1	REAL250004947618	0	41	0.0	-73.64	317.58	-0.97	-74.61
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3CCCC3)C[C@H]12	REAL250004947619	0	41	0.0	-60.92	313.98	1.51	-59.41
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC[NH2+]CCC1	REAL250004947620	0	38	0.0	-71.06	298.27	1.91	-69.15
O=C([N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]C12CCC2	REAL250004947621	0	41	0.0	-57.11	315.15	2.15	-54.96
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC([NH3+])C1	REAL250004947622	0	37	0.0	-67.02	297.16	0.15	-66.87
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947623	0	38	0.0	-70.56	309.30	1.07	-69.49
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004947624	0	39	0.0	-53.34	303.07	-0.38	-53.72
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004947625	0	41	0.0	-66.62	319.15	1.22	-65.40
O=C([N-]S(=O)(=O)C1CCCC1)C1=COC2=C1C[NH2+]C2	REAL250004947626	1	35	0.0	-71.43	296.42	0.82	-70.61
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3CCCC3)C21	REAL250004947627	0	41	0.0	-65.86	320.98	1.53	-64.33
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947628	0	40	0.0	-55.92	308.99	1.52	-54.40
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CCCC2)C[NH2+]1	REAL250004947629	0	41	0.0	-61.66	320.59	1.12	-60.54
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004947630	0	40	0.0	-67.23	314.69	0.74	-66.49
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC=CC1	REAL250004947631	0	38	0.0	-55.92	299.96	1.55	-54.37
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CC1C[NH2+]C2	REAL250004947632	0	41	0.0	-37.51	300.46	2.74	-34.77
O=C([N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]C12CC2	REAL250004947633	0	38	0.0	-56.51	304.06	1.67	-54.84
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947634	0	43	0.0	-60.77	330.54	2.11	-58.66
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947635	0	37	0.0	-77.69	301.01	0.36	-77.33
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947636	0	37	0.0	-70.54	304.43	0.43	-70.11
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCCC3)C[C@H]12	REAL250004947637	0	35	0.0	-78.34	288.33	0.39	-77.95
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1CCCC1)C2	REAL250004947638	0	41	0.0	-52.72	313.96	1.30	-51.42
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCOC1	REAL250004947639	1	41	0.0	-50.38	316.32	-0.69	-51.07
O=C([N-]S(=O)(=O)C1CCCC1)C1C=CC[NH2+]C1	REAL250004947640	0	35	0.0	-59.48	283.60	1.06	-58.42
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947642	1	38	0.0	-40.40	300.48	0.05	-40.35
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004947643	0	38	0.0	-42.37	295.71	1.71	-40.66
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947644	0	41	0.0	-44.67	317.70	0.18	-44.49
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947645	0	41	0.0	-42.43	328.61	0.57	-41.86
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC2CC2C1	REAL250004947646	1	41	0.0	-47.25	318.33	1.93	-45.32
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004947647	0	37	0.0	-82.77	315.02	-0.59	-83.36
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C[NH2+]1	REAL250004947648	0	37	0.0	-57.24	293.95	1.09	-56.15
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947649	0	43	0.0	-55.36	333.57	-0.88	-56.24
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947650	1	37	0.0	-45.40	298.78	-2.13	-47.53
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947651	1	37	0.0	-45.65	298.77	-2.12	-47.77
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947652	0	37	0.0	-43.35	299.21	-1.78	-45.13
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947653	0	35	0.0	-39.50	284.48	-1.19	-40.69
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947654	0	37	0.0	-42.84	299.21	-1.78	-44.62
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3CCOC3)CC12	REAL250004947655	0	39	0.0	-70.70	310.19	-1.28	-71.98
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947656	0	38	0.0	-37.25	300.88	-0.39	-37.64
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)[C@H]2C[C@H]21	REAL250004947657	0	36	0.0	-71.66	295.56	-1.61	-73.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004947658	0	38	0.0	-47.58	297.92	-0.54	-48.12
O=C([N-]S(=O)(=O)C1CCOC1)C12CCC1CC[NH2+]2	REAL250004947659	0	36	0.0	-44.46	289.68	-0.92	-45.38
O=C([N-]S(=O)(=O)C1CCOC1)C12CC(C1)C[NH2+]2	REAL250004947661	0	33	0.0	-48.31	274.72	-1.68	-49.99
O=C([N-]S(=O)(=O)C1CCOC1)C12CCC(C[NH2+]1)C2	REAL250004947662	0	36	0.0	-49.47	289.76	-1.08	-50.55
O=C([N-]S(=O)(=O)C1CCOC1)C12CC1C[NH2+]CCC2	REAL250004947663	0	39	0.0	-64.72	306.30	-0.17	-64.89
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947664	1	35	0.0	-44.97	293.90	-2.07	-47.04
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947665	0	40	0.0	-43.47	320.70	-1.00	-44.47
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004947666	0	32	0.0	-80.72	292.20	-2.01	-82.73
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947667	0	40	0.0	-42.91	320.71	-1.00	-43.91
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947668	0	38	0.0	-61.09	307.53	-0.39	-61.48
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947669	0	36	0.0	-41.01	300.77	-0.65	-41.66
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947670	0	35	0.0	-55.37	280.08	-1.60	-56.97
O=C([N-]S(=O)(=O)C1CCOC1)C1=CCC[NH2+]CC1	REAL250004947671	0	36	0.0	-74.58	289.41	-0.54	-75.12
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947672	0	34	0.0	-66.72	276.75	-2.78	-69.50
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947673	0	40	0.0	-49.76	306.93	-2.00	-51.76
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947674	0	41	0.0	-40.54	307.76	-1.31	-41.85
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947675	0	38	0.0	-57.32	299.89	-1.22	-58.54
COCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]C1	REAL250004947677	0	39	0.0	-59.31	314.53	-2.06	-61.37
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947678	1	38	0.0	-55.90	323.44	-1.33	-57.23
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947679	0	34	0.0	-40.80	275.13	-2.84	-43.64
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947680	0	33	0.0	-81.34	279.43	-2.32	-83.66
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947682	0	35	0.0	-44.69	286.05	-1.87	-46.56
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)[NH3+]	REAL250004947683	0	40	0.0	-46.23	306.04	-1.08	-47.31
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947684	0	43	0.0	-62.56	317.82	-1.19	-63.75
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947685	1	35	0.0	-50.76	301.94	-2.12	-52.88
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947686	0	38	0.0	-71.85	298.30	-1.72	-73.57
O=C([N-]S(=O)(=O)C1CCOC1)C1CC12CCC[NH2+]C2	REAL250004947687	0	39	0.0	-51.94	310.11	-0.13	-52.07
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]1	REAL250004947688	0	38	0.0	-46.05	298.68	-0.27	-46.32
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947689	0	35	0.0	-59.96	289.92	-1.09	-61.05
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CO1	REAL250004947690	0	32	0.0	-78.83	284.36	-2.98	-81.81
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947692	0	38	0.0	-74.29	329.27	-1.23	-75.52
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947693	0	35	0.0	-56.15	287.87	-3.47	-59.62
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947694	0	35	0.0	-59.66	289.70	-2.13	-61.79
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCOC3)(C1)C2	REAL250004947695	0	36	0.0	-85.22	300.51	-1.60	-86.82
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC2(CCC2)C1	REAL250004947696	1	39	0.0	-52.67	310.43	-1.08	-53.75
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947697	0	37	0.0	-82.50	311.98	0.04	-82.46
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947698	0	43	0.0	-48.36	326.37	-1.22	-49.58
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947699	0	38	0.0	-55.58	300.82	-0.72	-56.30
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947700	0	35	0.0	-69.98	289.65	-2.12	-72.10
O=C([N-]S(=O)(=O)C1CCOC1)C(F)C1CC[NH2+]C1	REAL250004947701	0	35	0.0	-53.35	288.69	-1.48	-54.83
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947702	0	36	0.0	-58.41	295.60	-3.98	-62.39
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947704	0	35	0.0	-38.95	280.17	-2.13	-41.08
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947705	0	38	0.0	-66.26	303.96	-1.71	-67.97
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947706	0	38	0.0	-45.39	292.59	-1.75	-47.14
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947707	0	38	0.0	-56.28	296.93	-1.95	-58.23
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947708	0	41	0.0	-46.14	310.30	-1.23	-47.37
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947709	0	38	0.0	-68.02	304.13	-1.68	-69.70
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]1	REAL250004947710	0	38	0.0	-61.83	304.33	-0.65	-62.48
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2C=CC1[NH2+]C2	REAL250004947712	0	37	0.0	-58.35	294.90	-0.64	-58.99
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC(C2CC2)[NH2+]1	REAL250004947713	0	39	0.0	-36.50	316.20	0.22	-36.28
O=C([N-]S(=O)(=O)C1CCOC1)C1[NH2+]CC12CCCC2	REAL250004947714	0	39	0.0	-46.29	309.76	-0.75	-47.04
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947715	0	39	0.0	-47.45	315.93	-2.31	-49.76
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947716	0	36	0.0	-63.09	291.44	-2.73	-65.82
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004947717	0	33	0.0	-42.42	274.17	-1.19	-43.61
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947718	0	39	0.0	-73.26	318.02	-0.03	-73.29
O=C([N-]S(=O)(=O)C1CCOC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004947719	0	37	0.0	-58.32	298.45	-2.85	-61.17
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCOC1	REAL250004947720	0	39	0.0	-60.41	301.76	-2.64	-63.05
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947721	0	33	0.0	-47.11	271.06	-3.04	-50.15
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)OC(C[NH3+])=C1	REAL250004947723	0	35	0.0	-78.95	301.41	-2.35	-81.30
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947724	0	35	0.0	-47.25	296.20	-2.90	-50.15
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947725	0	38	0.0	-54.60	317.21	0.11	-54.49
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1CCOC1	REAL250004947726	0	39	0.0	-60.59	315.20	-0.12	-60.71
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=CO1	REAL250004947727	1	31	0.0	-56.83	274.96	-6.54	-63.37
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1(F)F	REAL250004947728	0	32	0.0	-57.34	280.25	-2.61	-59.95
O=C([N-]S(=O)(=O)C1CCOC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004947729	0	39	0.0	-58.43	304.93	-0.43	-58.86
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947730	0	39	0.0	-58.73	319.27	-0.18	-58.91
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947731	0	41	0.0	-67.18	310.59	-1.21	-68.39
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004947732	0	33	0.0	-43.80	268.33	-1.67	-45.47
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947733	0	38	0.0	-52.11	304.94	-0.75	-52.86
O=C([N-]S(=O)(=O)C1CCOC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004947734	0	36	0.0	-34.51	280.67	-0.09	-34.60
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004947735	0	36	0.0	-60.59	283.66	-1.28	-61.87
O=C([N-]S(=O)(=O)C1CCOC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004947736	0	36	0.0	-46.77	290.09	-0.54	-47.31
O=C([N-]S(=O)(=O)C1CCOC1)C1CC[NH2+]CC1	REAL250004947737	0	35	0.0	-65.28	283.19	-1.32	-66.60
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004947740	0	35	0.0	-85.96	301.12	-1.01	-86.97
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC[NH2+]C1	REAL250004947741	0	35	0.0	-60.26	282.72	-1.39	-61.65
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947743	1	34	0.0	-44.37	274.38	-2.80	-47.17
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947744	1	37	0.0	-43.56	298.24	-2.14	-45.70
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947745	0	34	0.0	-70.11	284.57	-2.60	-72.71
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947748	0	40	0.0	-40.46	316.21	-0.37	-40.83
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947750	0	40	0.0	-74.34	327.57	-1.04	-75.38
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004947752	1	35	0.0	-51.01	282.88	-2.25	-53.26
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004947753	0	38	0.0	-40.15	315.35	-0.31	-40.46
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004947754	0	35	0.0	-77.73	301.12	-1.07	-78.80
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947755	0	37	0.0	-71.89	306.07	-1.82	-73.71
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947760	0	38	0.0	-62.69	300.86	-0.62	-63.31
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004947761	0	33	0.0	-41.82	274.00	-1.33	-43.15
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004947763	1	35	0.0	-51.86	284.68	-1.82	-53.68
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947764	1	37	0.0	-47.85	296.53	-2.03	-49.88
O=C([N-]S(=O)(=O)C1CCOC1)C1CC12CC[NH2+]CC2	REAL250004947765	0	39	0.0	-65.87	312.51	-0.13	-66.00
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947766	0	32	0.0	-64.72	278.99	-6.32	-71.04
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947767	0	37	0.0	-61.89	296.06	-3.54	-65.43
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947768	0	35	0.0	-42.89	295.65	-0.44	-43.33
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947769	0	38	0.0	-60.04	297.29	-1.92	-61.96
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947770	0	35	0.0	-53.43	295.52	-0.73	-54.16
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947772	0	34	0.0	-39.00	280.61	-1.51	-40.51
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947773	0	37	0.0	-51.23	302.17	-0.93	-52.16
COC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]CC1	REAL250004947774	0	39	0.0	-51.03	301.75	-2.60	-53.63
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1CCCC[NH2+]1	REAL250004947775	0	35	0.0	-39.34	282.83	-1.10	-40.44
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947776	1	35	0.0	-47.32	304.32	-2.17	-49.49
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947777	1	34	0.0	-44.01	275.70	-2.45	-46.46
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CCCC[NH2+]1	REAL250004947779	0	35	0.0	-39.45	282.85	-1.10	-40.55
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947780	1	35	0.0	-49.47	304.85	-2.15	-51.62
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947781	1	34	0.0	-46.67	274.92	-2.78	-49.45
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947782	1	37	0.0	-44.08	293.71	-1.82	-45.90
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004947783	0	33	0.0	-69.02	276.95	-1.33	-70.35
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947784	0	35	0.0	-41.42	284.49	-1.13	-42.55
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947785	0	41	0.0	-66.24	322.75	0.03	-66.21
O=C([N-]S(=O)(=O)C1CCOC1)C1C[NH2+]CCO1	REAL250004947786	0	33	0.0	-63.35	274.92	-2.68	-66.03
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947788	0	41	0.0	-72.16	323.28	0.06	-72.10
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947789	0	39	0.0	-69.71	317.44	-0.97	-70.68
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947790	1	34	0.0	-44.21	281.09	-2.63	-46.84
O=C([N-]S(=O)(=O)C1CCOC1)C1CSC[NH2+]1	REAL250004947791	1	30	0.0	-40.31	265.79	-2.12	-42.43
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947792	1	35	0.0	-46.45	293.26	-4.34	-50.79
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947793	1	37	0.0	-44.19	302.59	-1.85	-46.04
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947795	0	38	0.0	-64.77	300.32	-0.71	-65.48
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004947796	0	38	0.0	-61.64	317.14	-0.66	-62.30
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]CC1	REAL250004947797	0	38	0.0	-52.91	296.66	-1.01	-53.92
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]C1	REAL250004947798	0	38	0.0	-45.23	296.88	-0.77	-46.00
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]C1	REAL250004947799	0	35	0.0	-54.60	283.36	-1.64	-56.24
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]C1	REAL250004947800	0	38	0.0	-52.91	297.45	-0.35	-53.26
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947802	0	38	0.0	-78.58	303.79	-1.72	-80.30
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947803	0	38	0.0	-58.41	296.93	-1.91	-60.32
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947804	0	37	0.0	-40.89	293.83	-2.05	-42.94
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]1	REAL250004947807	0	35	0.0	-47.96	283.64	-1.39	-49.35
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947808	0	36	0.0	-39.52	291.70	-2.82	-42.34
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947811	0	32	0.0	-61.08	275.38	-3.83	-64.91
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CS1	REAL250004947812	1	31	0.0	-79.29	286.83	-4.21	-83.50
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947813	0	37	0.0	-61.45	297.17	-2.42	-63.87
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947815	0	34	0.0	-63.71	281.04	-2.66	-66.37
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947817	0	38	0.0	-44.42	322.44	-1.31	-45.73
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]1	REAL250004947818	0	39	0.0	-49.41	314.49	0.11	-49.30
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCCC[NH2+]1	REAL250004947820	0	38	0.0	-38.19	294.85	-0.70	-38.89
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947821	0	34	0.0	-39.56	274.01	-2.78	-42.34
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004947823	0	32	0.0	-78.68	283.52	-2.99	-81.67
O=C([N-]S(=O)(=O)C1CCOC1)C12CCC(CC1)[NH2+]2	REAL250004947824	0	36	0.0	-45.74	289.56	-1.17	-46.91
O=C([N-]S(=O)(=O)C1CCOC1)C1(F)CC[NH2+]C1	REAL250004947825	0	32	0.0	-58.48	271.61	-2.08	-60.56
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947826	0	37	0.0	-60.33	295.82	-3.82	-64.15
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004947827	0	39	0.0	-42.34	320.06	-1.59	-43.93
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004947828	0	35	0.0	-42.48	289.20	-1.80	-44.28
O=C([N-]S(=O)(=O)C1CCOC1)C1C[NH2+]CC12CC2	REAL250004947833	0	36	0.0	-58.31	294.89	-1.00	-59.31
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947835	0	37	0.0	-67.32	288.02	-2.26	-69.58
O=C([N-]S(=O)(=O)C1CCOC1)C1CC12CC[NH2+]C2	REAL250004947836	0	36	0.0	-55.34	294.32	-0.85	-56.19
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947837	0	32	0.0	-66.68	272.22	-4.01	-70.69
O=C([N-]S(=O)(=O)C1CCOC1)C1C[NH2+]CCC1(F)F	REAL250004947838	0	35	0.0	-70.45	291.93	-1.30	-71.75
O=C([N-]S(=O)(=O)C1CCOC1)C1([NH2+]C2CC2)CCC1	REAL250004947839	0	39	0.0	-46.26	316.89	0.28	-45.98
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004947840	0	33	0.0	-70.74	291.46	-3.87	-74.61
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947844	0	43	0.0	-40.97	307.64	0.45	-40.52
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947845	0	39	0.0	-54.09	316.41	-2.41	-56.50
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947846	1	40	0.0	-45.56	315.56	-1.25	-46.81
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947847	0	37	0.0	-40.28	302.73	-0.58	-40.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004947848	0	35	0.0	-48.85	283.01	-1.14	-49.99
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947849	0	34	0.0	-39.53	280.33	-1.49	-41.02
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947850	0	37	0.0	-39.22	301.83	-0.74	-39.96
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947851	0	35	0.0	-39.72	292.61	-0.77	-40.49
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004947853	0	36	0.0	-70.50	295.14	-2.11	-72.61
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947854	0	38	0.0	-41.73	293.07	-0.65	-42.38
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=N1	REAL250004947855	0	34	0.0	-83.33	300.14	-4.69	-88.02
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947856	0	35	0.0	-63.16	284.36	-1.36	-64.52
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[NH2+]CCO1	REAL250004947857	0	33	0.0	-64.03	275.25	-2.61	-66.64
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004947859	0	35	0.0	-43.62	283.55	-2.25	-45.87
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)C[NH2+]CCO1	REAL250004947860	0	36	0.0	-45.79	289.25	-2.92	-48.71
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947862	1	35	0.0	-44.86	293.23	-1.88	-46.74
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947863	0	38	0.0	-68.43	307.58	-0.62	-69.05
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004947864	0	36	0.0	-82.78	304.21	0.21	-82.57
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947866	1	38	0.0	-44.01	315.40	-1.29	-45.30
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1C[NH2+]CCO1	REAL250004947867	0	33	0.0	-66.20	275.26	-2.68	-68.88
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947868	0	40	0.0	-39.59	307.23	-1.56	-41.15
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004947869	0	38	0.0	-55.66	297.70	-0.94	-56.60
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCC1	REAL250004947870	1	35	0.0	-46.61	288.02	-2.04	-48.65
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947871	0	34	0.0	-55.18	280.71	-1.62	-56.80
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947873	0	34	0.0	-40.84	277.51	-1.65	-42.49
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC[NH2+]1	REAL250004947875	0	38	0.0	-50.35	295.95	-0.60	-50.95
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947876	0	34	0.0	-61.19	275.26	-2.87	-64.06
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947878	0	35	0.0	-44.02	292.62	-1.03	-45.05
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC[NH2+]CC1	REAL250004947879	0	38	0.0	-71.06	294.45	-0.91	-71.97
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947880	0	38	0.0	-43.80	296.70	-0.81	-44.61
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCC[NH2+]C1	REAL250004947881	0	38	0.0	-53.78	293.94	-0.83	-54.61
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=N1	REAL250004947882	0	34	0.0	-69.65	296.45	-2.91	-72.56
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947883	0	37	0.0	-64.98	306.31	-0.72	-65.70
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004947884	0	38	0.0	-86.86	318.82	-0.35	-87.21
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947888	1	40	0.0	-44.32	320.15	-1.34	-45.66
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947889	0	38	0.0	-62.04	304.22	-1.66	-63.70
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2CCC1[NH2+]C2	REAL250004947890	0	39	0.0	-60.16	299.33	-0.54	-60.70
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947891	0	40	0.0	-40.23	307.77	-1.48	-41.71
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947892	0	41	0.0	-38.41	324.30	-0.07	-38.48
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CSC[NH2+]1	REAL250004947893	1	30	0.0	-40.00	266.08	-2.06	-42.06
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947894	0	35	0.0	-42.95	279.74	-1.30	-44.25
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947896	1	38	0.0	-53.51	302.45	-1.68	-55.19
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947897	1	41	0.0	-50.32	312.03	-1.00	-51.32
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCOC1	REAL250004947899	1	36	0.0	-47.05	294.79	-3.96	-51.01
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947900	0	40	0.0	-42.51	312.38	-1.40	-43.91
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947901	0	41	0.0	-57.83	323.39	0.36	-57.47
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004947902	0	38	0.0	-88.29	322.63	-0.23	-88.52
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947903	1	37	0.0	-55.74	315.58	-2.58	-58.32
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004947905	0	41	0.0	-66.17	320.94	-0.92	-67.09
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947906	0	33	0.0	-39.34	271.23	-4.75	-44.09
O=C([N-]S(=O)(=O)C1CCOC1)C1C2[NH2+]CCOC21	REAL250004947907	1	34	0.0	-58.85	283.15	-3.04	-61.89
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947908	0	35	0.0	-41.64	292.16	-4.22	-45.86
O=C([N-]S(=O)(=O)C1CCOC1)C1C2CCC[NH2+]C21	REAL250004947909	0	36	0.0	-50.18	279.37	-0.20	-50.38
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947910	0	37	0.0	-45.36	310.86	-2.50	-47.86
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947911	1	38	0.0	-52.50	297.63	-1.73	-54.23
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947913	0	38	0.0	-55.24	297.92	-1.22	-56.46
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947914	0	34	0.0	-44.69	291.93	-4.45	-49.14
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947915	0	41	0.0	-60.18	311.48	-0.60	-60.78
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004947916	0	34	0.0	-76.88	296.14	-2.88	-79.76
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCOC1	REAL250004947918	0	39	0.0	-56.08	309.88	-2.82	-58.90
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947919	0	41	0.0	-57.14	323.01	0.31	-56.83
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947920	1	41	0.0	-53.62	321.75	-1.22	-54.84
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCOC3)(C1)CO2	REAL250004947921	0	37	0.0	-72.94	307.41	-3.62	-76.56
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947922	1	36	0.0	-48.64	298.42	-3.90	-52.54
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947923	0	41	0.0	-57.51	310.72	-1.25	-58.76
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CCC1	REAL250004947924	0	41	0.0	-54.28	321.17	-0.76	-55.04
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004947925	0	35	0.0	-61.58	295.49	-1.34	-62.92
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947926	0	36	0.0	-62.24	288.35	-3.31	-65.55
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947928	0	34	0.0	-66.31	280.24	-2.88	-69.19
O=C([N-]S(=O)(=O)C1CCOC1)C1C[NH2+]CC12CCC2	REAL250004947929	0	39	0.0	-51.89	308.55	-0.52	-52.41
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947930	0	38	0.0	-58.83	307.51	-0.26	-59.09
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947931	1	37	0.0	-46.02	303.12	-1.84	-47.86
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCOC2)CCOC1	REAL250004947934	0	39	0.0	-70.98	312.22	-3.52	-74.50
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]1	REAL250004947935	0	41	0.0	-58.58	322.16	-0.19	-58.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC(OC)C1	REAL250004947936	0	39	0.0	-52.20	314.84	-2.13	-54.33
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[C@H](O)C1	REAL250004947937	1	36	0.0	-50.52	292.85	-5.67	-56.19
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)[NH2+]C1	REAL250004947938	0	41	0.0	-38.49	317.59	-0.09	-38.58
O=C([N-]S(=O)(=O)C1CCOC1)C12COC(C[NH2+]1)C2	REAL250004947940	0	34	0.0	-48.50	281.61	-3.52	-52.02
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947941	0	35	0.0	-65.52	284.45	-2.37	-67.89
O=C([N-]S(=O)(=O)C1CCOC1)C1=CCC[NH2+]C1	REAL250004947943	0	33	0.0	-65.22	274.50	-1.28	-66.50
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947945	0	39	0.0	-42.00	295.56	-1.07	-43.07
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1CCC[NH2+]C1	REAL250004947947	0	35	0.0	-60.28	282.73	-1.38	-61.66
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)SC=C1	REAL250004947948	0	32	0.0	-46.50	286.10	-2.13	-48.63
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947949	0	36	0.0	-67.56	300.80	-1.72	-69.28
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004947950	0	39	0.0	-59.64	313.14	-0.16	-59.80
O=C([N-]S(=O)(=O)C1CCOC1)C12CC(C[NH2+]1)CCC2	REAL250004947951	0	39	0.0	-45.44	299.43	-0.44	-45.88
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947952	0	39	0.0	-68.32	314.15	-1.55	-69.87
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CO1	REAL250004947953	0	32	0.0	-52.97	280.45	-3.08	-56.05
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004947954	0	39	0.0	-39.46	306.49	-0.21	-39.67
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947955	0	38	0.0	-60.49	303.66	-0.78	-61.27
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947956	0	41	0.0	-70.18	314.92	-0.84	-71.02
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947957	0	39	0.0	-37.57	316.40	0.18	-37.39
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC(F)(F)C1	REAL250004947959	1	35	0.0	-53.35	295.74	-1.84	-55.19
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947960	1	36	0.0	-48.63	298.52	-3.90	-52.53
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947961	1	39	0.0	-50.70	313.98	-3.11	-53.81
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947962	0	38	0.0	-41.79	292.99	-0.64	-42.43
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CCSC1	REAL250004947963	0	36	0.0	-43.27	297.91	-1.84	-45.11
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947964	0	38	0.0	-60.11	304.07	-0.78	-60.89
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947965	0	32	0.0	-73.15	286.10	-2.81	-75.96
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004947966	0	35	0.0	-41.65	285.01	-1.59	-43.24
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004947967	0	35	0.0	-42.47	289.20	-1.79	-44.26
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947968	0	35	0.0	-42.09	291.49	-1.02	-43.11
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CCOC2)C[NH2+]C1	REAL250004947969	0	36	0.0	-61.00	297.85	-1.45	-62.45
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947970	0	41	0.0	-61.26	318.53	-0.41	-61.67
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C[NH2+]1	REAL250004947971	0	38	0.0	-45.89	297.56	-0.73	-46.62
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)OC=C1	REAL250004947972	0	32	0.0	-48.49	278.29	-3.17	-51.66
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)[NH2+]C1	REAL250004947973	0	38	0.0	-44.39	296.64	-0.81	-45.20
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947974	0	34	0.0	-51.25	295.78	-3.21	-54.46
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947975	1	37	0.0	-48.18	289.26	-2.22	-50.40
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(CCC2)C[NH2+]1	REAL250004947976	0	39	0.0	-40.32	311.92	-0.22	-40.54
O=C([N-]S(=O)(=O)C1CCOC1)C1(CF)CC[NH2+]C1	REAL250004947977	0	35	0.0	-57.12	288.79	-1.32	-58.44
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)[NH2+]C1	REAL250004947978	0	38	0.0	-44.18	296.61	-0.82	-45.00
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC(C(F)F)C1	REAL250004947979	1	35	0.0	-58.54	297.29	-1.99	-60.53
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947980	0	35	0.0	-66.09	296.33	-4.00	-70.09
O=C([N-]S(=O)(=O)C1CCOC1)C1[NH2+]CCC12CC2	REAL250004947981	0	36	0.0	-42.50	292.79	-0.55	-43.05
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947982	0	41	0.0	-79.73	321.80	-0.95	-80.68
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCCCC1	REAL250004947983	1	41	0.0	-48.74	298.46	-1.06	-49.80
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004947984	0	39	0.0	-43.18	302.31	-0.51	-43.69
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947986	0	36	0.0	-69.92	300.58	-1.70	-71.62
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947987	0	35	0.0	-65.92	292.01	-2.19	-68.11
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947988	0	38	0.0	-70.76	311.50	-1.38	-72.14
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947989	0	35	0.0	-73.39	289.69	-2.17	-75.56
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004947990	0	35	0.0	-54.60	285.93	-2.36	-56.96
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947991	1	34	0.0	-38.84	293.26	-3.18	-42.02
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC12CCC2	REAL250004947992	0	39	0.0	-56.51	318.84	-0.99	-57.50
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)[NH2+]1	REAL250004947993	0	38	0.0	-39.11	304.20	-0.41	-39.52
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947994	0	39	0.0	-42.28	299.82	-0.54	-42.82
O=C([N-]S(=O)(=O)C1CCOC1)C12CC1CC[NH2+]CC2	REAL250004947995	0	39	0.0	-66.76	306.20	-0.10	-66.86
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(C1)CCC[NH2+]2	REAL250004947997	0	39	0.0	-64.55	313.60	-0.32	-64.87
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947998	0	37	0.0	-62.66	299.49	-1.85	-64.51
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947999	0	35	0.0	-65.65	290.51	-1.93	-67.58
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948000	0	34	0.0	-52.18	285.00	-1.46	-53.64
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC2CC21	REAL250004948001	1	39	0.0	-52.70	306.77	-1.18	-53.88
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004948002	0	38	0.0	-76.43	323.50	-0.43	-76.86
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948003	0	38	0.0	-66.26	303.96	-1.71	-67.97
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC[NH2+]C1	REAL250004948005	0	38	0.0	-55.86	302.72	-0.95	-56.81
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948006	0	38	0.0	-42.44	305.62	-0.87	-43.31
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948007	0	38	0.0	-40.99	305.12	-0.92	-41.91
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCO1	REAL250004948008	0	36	0.0	-50.96	292.59	-3.55	-54.51
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC=CC1	REAL250004948009	1	33	0.0	-50.12	275.70	-2.38	-52.50
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948010	0	31	0.0	-65.47	269.54	-3.35	-68.82
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948011	0	40	0.0	-67.54	311.40	-1.26	-68.80
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCC[NH2+]1	REAL250004948012	0	41	0.0	-59.22	315.36	-0.10	-59.32
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCC1	REAL250004948013	1	38	0.0	-47.59	303.09	-1.31	-48.90
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948014	1	41	0.0	-47.27	321.61	-0.87	-48.14
O=C([N-]S(=O)(=O)C1CCOC1)C1(CF)CC[NH2+]CC1	REAL250004948016	0	38	0.0	-55.77	300.80	-0.69	-56.46
O=C([N-]S(=O)(=O)C1CCOC1)C1[NH2+]CCC12CCC2	REAL250004948018	0	39	0.0	-42.59	303.96	-0.03	-42.62
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[C@@H]([NH3+])C1	REAL250004948019	0	38	0.0	-67.27	304.12	-1.87	-69.14
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948020	1	41	0.0	-46.35	335.39	-2.62	-48.97
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948021	1	38	0.0	-46.47	315.12	-3.37	-49.84
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948022	0	38	0.0	-42.18	305.62	-0.88	-43.06
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CO1	REAL250004948023	0	36	0.0	-64.94	297.52	-3.93	-68.87
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948024	0	35	0.0	-51.76	297.80	-0.90	-52.66
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004948025	0	38	0.0	-64.75	300.51	-0.70	-65.45
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948026	1	40	0.0	-41.84	308.75	-1.42	-43.26
O=C([N-]S(=O)(=O)C1CCOC1)C1CC(F)(F)CC[NH2+]1	REAL250004948028	0	35	0.0	-42.59	294.76	-1.06	-43.65
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948029	0	38	0.0	-69.13	303.80	-1.74	-70.87
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948030	0	39	0.0	-76.46	315.75	-3.41	-79.87
O=C([N-]S(=O)(=O)C1CCOC1)C(F)C1CC[NH2+]CC1	REAL250004948032	0	38	0.0	-64.04	304.97	-0.64	-64.68
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004948033	0	41	0.0	-78.17	313.90	-1.26	-79.43
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004948035	0	34	0.0	-81.00	296.51	-3.00	-84.00
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NO1	REAL250004948036	1	31	0.0	-81.25	278.01	-3.76	-85.01
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948037	0	35	0.0	-60.61	286.69	-2.37	-62.98
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948038	0	41	0.0	-54.10	319.31	-0.85	-54.95
O=C([N-]S(=O)(=O)C1CCOC1)C1(C2CC2)CC[NH2+]C1	REAL250004948039	0	39	0.0	-62.18	308.77	-0.34	-62.52
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948040	0	39	0.0	-78.18	315.23	-2.45	-80.63
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948041	0	39	0.0	-41.66	295.18	-1.06	-42.72
O=C([N-]S(=O)(=O)C1CCOC1)C1[NH2+]CCC1C1CC1	REAL250004948042	0	39	0.0	-45.63	306.66	-0.14	-45.77
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCOC3)C[C@@H]12	REAL250004948044	0	33	0.0	-66.53	280.38	-2.23	-68.76
N#CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]C1	REAL250004948045	1	36	0.0	-56.36	298.97	-1.47	-57.83
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948047	0	39	0.0	-47.48	309.12	-2.46	-49.94
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)CO1	REAL250004948048	0	39	0.0	-73.29	316.60	-3.26	-76.55
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948049	0	40	0.0	-43.24	316.19	-1.36	-44.60
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004948050	0	36	0.0	-47.74	289.21	-2.17	-49.91
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004948051	0	32	0.0	-67.78	282.26	-4.87	-72.65
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NN1	REAL250004948051	1	32	0.0	-86.53	282.69	-4.84	-91.37
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004948052	0	38	0.0	-39.45	301.15	-0.40	-39.85
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004948053	0	39	0.0	-70.02	306.79	-0.54	-70.56
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948055	0	37	0.0	-41.23	291.44	-1.92	-43.15
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948056	0	37	0.0	-39.87	291.86	-1.88	-41.75
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004948057	0	38	0.0	-39.46	301.12	-0.39	-39.85
CC12CC(C(=O)[N-]S(=O)(=O)C3CCOC3)(C1)[NH2+]C2	REAL250004948058	0	36	0.0	-47.38	296.21	-1.17	-48.55
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948060	0	40	0.0	-43.46	316.37	-1.27	-44.73
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004948061	0	38	0.0	-51.17	300.79	-0.69	-51.86
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CCOC1)C[NH2+]C2	REAL250004948063	0	36	0.0	-64.82	293.83	-0.86	-65.68
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC[NH2+]C1	REAL250004948064	0	39	0.0	-57.82	314.06	-0.53	-58.35
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]C1	REAL250004948065	0	41	0.0	-44.11	308.32	0.41	-43.70
O=C([N-]S(=O)(=O)C1CCOC1)C1(C2CCC[NH2+]2)CC1	REAL250004948066	0	39	0.0	-59.93	311.50	0.47	-59.46
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948067	0	36	0.0	-43.60	283.79	-4.03	-47.63
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948068	0	34	0.0	-43.23	277.71	-2.54	-45.77
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948069	0	34	0.0	-42.70	277.71	-2.54	-45.24
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948070	0	35	0.0	-49.47	285.58	-2.34	-51.81
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC[NH2+]C1	REAL250004948071	0	41	0.0	-65.82	314.21	-0.59	-66.41
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC=CCC1	REAL250004948072	1	39	0.0	-49.42	308.31	-0.88	-50.30
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCSCC1	REAL250004948073	1	36	0.0	-43.20	289.93	-0.68	-43.88
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CCOC3)(C1)OC2	REAL250004948074	0	34	0.0	-73.99	286.52	-4.57	-78.56
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(C1)CC[NH2+]C2	REAL250004948077	0	39	0.0	-71.48	313.22	-0.29	-71.77
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004948078	1	31	0.0	-79.66	287.80	-3.95	-83.61
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948079	0	35	0.0	-70.57	300.59	-3.00	-73.57
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948080	0	43	0.0	-64.97	326.55	-1.20	-66.17
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948083	1	34	0.0	-46.08	281.62	-2.62	-48.70
CC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]C1	REAL250004948084	0	38	0.0	-53.36	298.70	-1.09	-54.45
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948085	0	34	0.0	-66.76	281.17	-2.78	-69.54
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NO1	REAL250004948086	0	34	0.0	-84.34	299.52	-2.99	-87.33
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948087	0	35	0.0	-41.73	284.70	-1.73	-43.46
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CN=C1	REAL250004948088	0	37	0.0	-43.26	310.77	-2.09	-45.35
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948089	0	36	0.0	-56.81	290.85	-2.07	-58.88
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004948090	0	36	0.0	-72.50	290.21	-1.00	-73.50
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)CO1	REAL250004948091	0	36	0.0	-66.78	296.38	-3.96	-70.74
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC([NH3+])CCO1	REAL250004948092	0	39	0.0	-73.23	308.67	-3.56	-76.79
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3CCOC3)C[C@H]12	REAL250004948093	0	39	0.0	-71.66	304.66	-1.09	-72.75
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC[NH2+]CCC1	REAL250004948094	0	36	0.0	-70.73	289.37	-0.67	-71.40
O=C([N-]S(=O)(=O)C1CCOC1)C1CC[NH2+]C12CCC2	REAL250004948095	0	39	0.0	-54.60	306.42	-0.46	-55.06
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC([NH3+])C1	REAL250004948096	0	35	0.0	-66.18	286.65	-2.44	-68.62
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948097	0	36	0.0	-68.25	299.20	-1.53	-69.78
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004948098	0	37	0.0	-56.72	294.58	-3.01	-59.73
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004948099	0	39	0.0	-63.64	310.01	-1.37	-65.01
O=C([N-]S(=O)(=O)C1CCOC1)C1=COC2=C1C[NH2+]C2	REAL250004948100	1	33	0.0	-68.99	286.55	-1.79	-70.78
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3CCOC3)C21	REAL250004948101	0	39	0.0	-62.97	311.56	-1.08	-64.05
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948102	0	38	0.0	-53.41	299.64	-1.05	-54.46
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CCOC2)C[NH2+]1	REAL250004948103	0	39	0.0	-58.77	311.36	-1.47	-60.24
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004948104	0	38	0.0	-64.08	307.90	-1.79	-65.87
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC=CC1	REAL250004948105	0	36	0.0	-54.39	290.12	-1.05	-55.44
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2CC1C[NH2+]C2	REAL250004948106	0	39	0.0	-35.85	291.28	0.16	-35.69
O=C([N-]S(=O)(=O)C1CCOC1)C1CC[NH2+]C12CC2	REAL250004948107	0	36	0.0	-54.26	294.26	-0.93	-55.19
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948108	0	41	0.0	-63.68	319.49	-0.50	-64.18
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948109	0	35	0.0	-79.49	293.91	-2.22	-81.71
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948110	0	35	0.0	-67.81	294.98	-2.16	-69.97
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCOC3)C[C@H]12	REAL250004948111	0	33	0.0	-77.53	279.46	-2.20	-79.73
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1CCOC1)C2	REAL250004948112	0	39	0.0	-50.98	304.99	-1.29	-52.27
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCOC1	REAL250004948113	1	39	0.0	-48.30	309.16	-2.98	-51.28
O=C([N-]S(=O)(=O)C1CCOC1)C1C=CC[NH2+]C1	REAL250004948114	0	33	0.0	-56.97	274.43	-1.53	-58.50
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948116	1	36	0.0	-38.68	291.88	-2.47	-41.15
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004948117	0	36	0.0	-42.66	286.70	-0.90	-43.56
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948118	0	39	0.0	-43.14	308.56	-2.41	-45.55
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948119	0	39	0.0	-40.90	319.46	-2.03	-42.93
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC2CC2C1	REAL250004948120	1	39	0.0	-50.03	307.84	-0.53	-50.56
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004948121	0	35	0.0	-82.48	305.67	-3.17	-85.65
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C[NH2+]1	REAL250004948122	0	35	0.0	-54.87	285.08	-1.45	-56.32
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948123	0	41	0.0	-58.17	328.11	-0.28	-58.45
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948124	1	35	0.0	-51.23	296.18	-1.40	-52.63
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948125	1	35	0.0	-50.36	296.83	-1.65	-52.01
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948126	0	35	0.0	-48.51	297.27	-1.27	-49.78
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948127	0	33	0.0	-45.13	283.32	-0.69	-45.82
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948128	0	35	0.0	-47.44	297.27	-1.27	-48.71
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)CC12	REAL250004948129	0	37	0.0	-82.74	306.94	-0.80	-83.54
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948130	0	36	0.0	-44.43	299.20	0.12	-44.31
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)[C@H]2C[C@H]21	REAL250004948131	0	34	0.0	-76.47	294.42	-1.26	-77.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004948132	0	36	0.0	-49.40	296.94	-0.09	-49.49
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CCC1CC[NH2+]2	REAL250004948133	0	34	0.0	-51.68	286.53	-0.29	-51.97
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CC(C1)C[NH2+]2	REAL250004948135	0	31	0.0	-51.12	273.62	-1.28	-52.40
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CCC(C[NH2+]1)C2	REAL250004948136	0	34	0.0	-49.37	288.65	-0.68	-50.05
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CC1C[NH2+]CCC2	REAL250004948137	0	37	0.0	-71.40	304.68	0.32	-71.08
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948138	1	33	0.0	-50.30	293.26	-1.62	-51.92
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948139	0	38	0.0	-48.62	318.77	-0.49	-49.11
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004948140	0	30	0.0	-87.15	290.79	-1.53	-88.68
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948141	0	38	0.0	-47.50	318.77	-0.49	-47.99
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948142	0	36	0.0	-64.99	305.59	0.08	-64.91
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948143	0	33	0.0	-61.68	278.41	-1.07	-62.75
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CCC[NH2+]CC1	REAL250004948144	0	34	0.0	-78.16	287.45	-0.06	-78.22
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948145	0	32	0.0	-73.42	276.11	-2.29	-75.71
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948146	0	38	0.0	-72.39	306.49	-1.51	-73.90
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948147	0	39	0.0	-49.07	305.08	-0.93	-50.00
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948148	0	36	0.0	-64.15	299.10	-0.79	-64.94
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]C1	REAL250004948149	0	37	0.0	-57.09	314.45	-1.68	-58.77
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948150	1	36	0.0	-61.08	322.80	-0.89	-61.97
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948151	0	30	0.0	-54.99	269.79	-2.38	-57.37
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948152	0	32	0.0	-66.37	271.39	-2.55	-68.92
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948153	0	31	0.0	-83.58	278.25	-1.92	-85.50
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948155	0	33	0.0	-50.62	285.09	-1.46	-52.08
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)[NH3+]	REAL250004948156	0	38	0.0	-47.42	303.25	-0.42	-47.84
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948157	0	41	0.0	-48.53	313.19	-0.20	-48.73
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948158	1	33	0.0	-55.51	301.30	-1.67	-57.18
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948159	0	36	0.0	-72.91	298.90	-1.28	-74.19
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC12CCC[NH2+]C2	REAL250004948160	0	37	0.0	-54.78	310.88	0.40	-54.38
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]1	REAL250004948161	0	36	0.0	-48.77	297.13	0.24	-48.53
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948162	0	33	0.0	-65.25	287.54	-0.71	-65.96
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CO1	REAL250004948163	0	30	0.0	-82.44	283.19	-2.58	-85.02
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948165	0	33	0.0	-74.73	288.65	-2.91	-77.64
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948166	0	33	0.0	-67.95	288.84	-1.60	-69.55
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)(C1)C2	REAL250004948167	0	34	0.0	-88.60	298.58	-1.15	-89.75
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC2(CCC2)C1	REAL250004948168	1	37	0.0	-50.26	310.97	-0.51	-50.77
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948169	0	35	0.0	-86.99	310.79	0.43	-86.56
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948170	0	41	0.0	-52.30	320.01	-0.66	-52.96
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948171	0	36	0.0	-63.02	299.18	-0.26	-63.28
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948172	0	33	0.0	-77.21	287.71	-1.71	-78.92
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C(F)C1CC[NH2+]C1	REAL250004948173	0	33	0.0	-58.24	287.52	-1.04	-59.28
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948174	0	34	0.0	-59.32	296.37	-3.54	-62.86
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948176	0	33	0.0	-42.18	278.36	-1.65	-43.83
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948177	0	36	0.0	-74.15	301.86	-1.25	-75.40
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948178	0	36	0.0	-53.82	291.00	-1.18	-55.00
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948179	0	36	0.0	-64.20	295.33	-1.42	-65.62
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948180	0	39	0.0	-51.74	308.10	-0.70	-52.44
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948181	0	36	0.0	-75.10	302.98	-1.17	-76.27
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]1	REAL250004948182	0	36	0.0	-68.16	303.03	-0.24	-68.40
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948183	0	30	0.0	-63.67	266.56	-2.25	-65.92
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2C=CC1[NH2+]C2	REAL250004948184	0	35	0.0	-64.44	293.49	-0.18	-64.62
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCC(C2CC2)[NH2+]1	REAL250004948185	0	37	0.0	-45.15	315.34	0.71	-44.44
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1[NH2+]CC12CCCC2	REAL250004948186	0	37	0.0	-53.40	307.46	-0.31	-53.71
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948187	0	37	0.0	-54.56	314.21	-1.89	-56.45
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948188	0	34	0.0	-69.25	289.01	-2.17	-71.42
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004948189	0	31	0.0	-48.60	271.81	-0.71	-49.31
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948190	0	37	0.0	-77.51	316.09	0.44	-77.07
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004948191	0	35	0.0	-64.11	296.58	-2.35	-66.46
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCOC1	REAL250004948192	0	37	0.0	-56.56	300.57	-2.18	-58.74
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948193	0	31	0.0	-46.93	269.42	-2.43	-49.36
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)OC(C[NH3+])=C1	REAL250004948195	0	33	0.0	-85.56	300.00	-1.84	-87.40
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948196	0	33	0.0	-51.54	294.25	-2.40	-53.94
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948197	0	36	0.0	-58.12	316.03	0.54	-57.58
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948198	0	37	0.0	-64.74	313.26	0.35	-64.39
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=CO1	REAL250004948199	1	29	0.0	-62.88	273.02	-6.05	-68.93
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1(F)F	REAL250004948200	0	30	0.0	-64.66	278.78	-2.18	-66.84
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004948201	0	37	0.0	-62.67	303.73	0.00	-62.67
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948202	0	37	0.0	-63.47	318.07	0.23	-63.24
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948203	0	39	0.0	-74.20	309.95	-0.32	-74.52
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004948204	0	31	0.0	-47.21	265.19	-0.92	-48.13
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948205	0	36	0.0	-60.84	302.98	-0.30	-61.14
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004948206	0	34	0.0	-43.08	278.77	0.33	-42.75
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004948207	0	34	0.0	-64.81	281.31	-0.75	-65.56
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004948208	0	34	0.0	-50.42	288.12	-0.11	-50.53
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCC[NH2+]1	REAL250004948209	0	30	0.0	-46.36	263.11	-1.53	-47.89
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]CC1	REAL250004948210	0	33	0.0	-71.02	281.25	-0.90	-71.92
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1	REAL250004948213	0	33	0.0	-92.38	299.17	-0.59	-92.97
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCC[NH2+]C1	REAL250004948214	0	33	0.0	-64.35	281.90	-0.96	-65.31
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948215	1	32	0.0	-49.47	275.06	-2.01	-51.48
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948216	1	35	0.0	-49.09	297.60	-1.69	-50.78
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948217	0	32	0.0	-76.98	283.93	-2.15	-79.13
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948220	0	38	0.0	-45.87	315.56	0.10	-45.77
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948222	0	38	0.0	-81.36	326.93	-0.59	-81.95
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004948224	1	33	0.0	-53.31	282.84	-1.87	-55.18
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948225	0	33	0.0	-83.17	299.18	-0.61	-83.78
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948226	0	35	0.0	-78.97	305.43	-1.37	-80.34
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948231	0	36	0.0	-69.95	298.92	-0.16	-70.11
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004948232	0	31	0.0	-48.25	272.34	-0.82	-49.07
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948233	1	33	0.0	-52.62	282.74	-1.35	-53.97
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948234	1	35	0.0	-49.58	295.63	-1.62	-51.20
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]C1	REAL250004948235	0	30	0.0	-60.86	262.37	-1.64	-62.50
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC12CC[NH2+]CC2	REAL250004948236	0	37	0.0	-67.67	309.44	0.41	-67.26
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948237	0	30	0.0	-71.48	278.35	-5.87	-77.35
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948238	0	35	0.0	-69.35	294.66	-3.01	-72.36
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948239	0	33	0.0	-46.92	293.70	0.05	-46.87
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948240	0	36	0.0	-64.71	295.34	-1.41	-66.12
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948241	0	33	0.0	-57.70	293.58	-0.24	-57.94
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948243	0	32	0.0	-44.10	279.97	-1.04	-45.14
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948244	0	35	0.0	-57.14	301.53	-0.48	-57.62
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948245	0	30	0.0	-44.94	272.03	-0.80	-45.74
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]CC1	REAL250004948246	0	37	0.0	-58.05	300.91	-2.13	-60.18
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1CCCC[NH2+]1	REAL250004948247	0	33	0.0	-45.57	281.21	-0.63	-46.20
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948248	1	33	0.0	-52.91	302.92	-1.68	-54.59
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948249	1	32	0.0	-50.30	273.39	-2.30	-52.60
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1CCC[NH2+]1	REAL250004948250	0	30	0.0	-47.16	264.28	-1.58	-48.74
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1CCCC[NH2+]1	REAL250004948252	0	33	0.0	-45.55	281.25	-0.63	-46.18
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948253	1	33	0.0	-54.08	302.91	-1.68	-55.76
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948254	1	32	0.0	-51.31	272.98	-2.31	-53.62
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948255	1	35	0.0	-50.98	292.30	-1.34	-52.32
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004948256	0	31	0.0	-75.74	274.99	-0.86	-76.60
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948257	0	33	0.0	-45.74	282.41	-0.62	-46.36
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948258	0	39	0.0	-73.83	321.34	0.52	-73.31
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C[NH2+]CCO1	REAL250004948259	0	31	0.0	-67.14	274.09	-2.14	-69.28
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948260	0	30	0.0	-71.33	266.49	-2.47	-73.80
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948261	0	39	0.0	-76.42	322.12	0.48	-75.94
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948262	0	37	0.0	-75.12	315.48	-0.43	-75.55
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948263	1	32	0.0	-49.71	280.45	-2.19	-51.90
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CSC[NH2+]1	REAL250004948264	1	28	0.0	-44.17	262.17	-1.64	-45.81
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948265	1	33	0.0	-51.88	292.62	-3.89	-55.77
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948266	1	35	0.0	-49.64	301.95	-1.41	-51.05
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948268	0	36	0.0	-71.85	298.91	-0.18	-72.03
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]CC1	REAL250004948269	0	36	0.0	-59.40	295.74	-0.54	-59.94
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]C1	REAL250004948270	0	36	0.0	-50.25	294.95	-0.26	-50.51
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]C1	REAL250004948271	0	33	0.0	-61.12	282.56	-1.22	-62.34
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]C1	REAL250004948272	0	36	0.0	-54.12	297.15	0.05	-54.07
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948274	0	36	0.0	-82.27	302.62	-1.29	-83.56
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948275	0	36	0.0	-66.98	295.33	-1.40	-68.38
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948276	0	35	0.0	-46.82	289.91	-1.42	-48.24
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004948278	1	30	0.0	-52.35	264.67	-2.41	-54.76
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1COCC[NH2+]1	REAL250004948279	1	31	0.0	-45.44	272.40	-3.03	-48.47
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]1	REAL250004948280	0	33	0.0	-48.75	281.68	-0.91	-49.66
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948281	0	34	0.0	-45.46	290.28	-2.29	-47.75
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1COCC[NH2+]1	REAL250004948282	1	31	0.0	-45.39	272.39	-3.03	-48.42
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948284	0	30	0.0	-67.54	274.74	-3.26	-70.80
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CS1	REAL250004948285	1	29	0.0	-86.12	285.43	-3.74	-89.86
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948286	0	35	0.0	-68.22	296.54	-1.97	-70.19
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948288	0	32	0.0	-69.39	280.40	-2.21	-71.60
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]1	REAL250004948290	0	37	0.0	-49.74	312.47	0.59	-49.15
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCCCC[NH2+]1	REAL250004948292	0	36	0.0	-43.56	294.02	-0.28	-43.84
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948293	0	32	0.0	-64.42	273.00	-2.56	-66.98
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004948295	0	30	0.0	-85.08	282.11	-2.52	-87.60
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CCC(CC1)[NH2+]2	REAL250004948296	0	34	0.0	-48.63	288.65	-0.77	-49.40
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1(F)CC[NH2+]C1	REAL250004948297	0	30	0.0	-60.79	269.30	-1.71	-62.50
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948298	0	35	0.0	-65.04	294.99	-3.36	-68.40
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948299	0	37	0.0	-46.86	318.89	-1.22	-48.08
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948300	0	33	0.0	-47.24	283.07	-1.07	-48.31
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C[NH2+]CC12CC2	REAL250004948303	0	34	0.0	-65.13	293.97	-0.58	-65.71
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948305	0	35	0.0	-74.25	287.38	-1.72	-75.97
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC12CC[NH2+]C2	REAL250004948306	0	34	0.0	-72.04	292.32	-0.24	-72.28
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]C1	REAL250004948307	0	30	0.0	-59.32	265.69	-2.00	-61.32
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948308	0	30	0.0	-66.40	272.60	-3.48	-69.88
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948309	0	28	0.0	-47.65	268.56	-1.06	-48.71
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1([NH2+]C2CC2)CCC1	REAL250004948310	0	37	0.0	-49.89	315.12	0.73	-49.16
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004948311	0	31	0.0	-73.82	290.28	-3.46	-77.28
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948315	0	41	0.0	-44.18	328.32	0.80	-43.38
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948316	0	37	0.0	-59.57	315.77	-1.97	-61.54
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948317	1	38	0.0	-49.07	315.83	-1.03	-50.10
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948318	0	35	0.0	-45.33	302.09	-0.12	-45.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004948319	0	33	0.0	-50.12	280.56	-0.69	-50.81
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948320	0	32	0.0	-44.78	279.69	-1.06	-45.84
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948321	0	35	0.0	-44.45	301.19	-0.30	-44.75
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948322	0	33	0.0	-43.61	288.91	-0.28	-43.89
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948324	0	34	0.0	-75.01	293.19	-1.56	-76.57
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948325	0	36	0.0	-62.44	298.38	-0.35	-62.79
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=N1	REAL250004948326	0	32	0.0	-91.58	298.73	-4.23	-95.81
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948327	0	33	0.0	-69.81	283.45	-0.92	-70.73
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1C[NH2+]CCO1	REAL250004948328	0	31	0.0	-68.75	273.31	-2.08	-70.83
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004948330	0	33	0.0	-51.07	282.13	-1.72	-52.79
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]CCO1	REAL250004948331	0	34	0.0	-50.84	287.32	-2.42	-53.26
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948332	1	33	0.0	-49.84	289.61	-1.35	-51.19
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948333	0	36	0.0	-71.38	305.88	-0.19	-71.57
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948335	1	36	0.0	-50.23	314.76	-0.84	-51.07
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1C[NH2+]CCO1	REAL250004948336	0	31	0.0	-67.37	273.31	-2.08	-69.45
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948337	0	38	0.0	-45.85	306.60	-1.07	-46.92
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004948338	0	36	0.0	-54.50	296.80	-0.50	-55.00
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCC1	REAL250004948339	1	33	0.0	-51.93	286.06	-1.58	-53.51
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948340	0	32	0.0	-61.38	280.07	-1.17	-62.55
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948342	0	32	0.0	-47.74	274.26	-1.21	-48.95
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948343	0	30	0.0	-70.08	265.91	-2.52	-72.60
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC[NH2+]1	REAL250004948344	0	36	0.0	-50.97	293.99	-0.10	-51.07
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948345	0	32	0.0	-68.40	273.84	-2.38	-70.78
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948347	0	33	0.0	-49.69	290.63	-0.49	-50.18
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCC[NH2+]CC1	REAL250004948348	0	36	0.0	-74.14	293.27	-0.49	-74.63
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948349	0	36	0.0	-45.41	303.32	-0.15	-45.56
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCCC[NH2+]C1	REAL250004948350	0	36	0.0	-61.16	292.27	-0.36	-61.52
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CC=N1	REAL250004948351	0	32	0.0	-74.06	295.28	-2.50	-76.56
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948352	0	35	0.0	-71.75	305.67	-0.27	-72.02
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948355	1	38	0.0	-49.90	319.52	-0.89	-50.79
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948356	0	36	0.0	-69.54	303.39	-1.23	-70.77
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2CCC1[NH2+]C2	REAL250004948357	0	37	0.0	-44.40	298.68	0.22	-44.18
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948358	0	38	0.0	-45.73	305.83	-1.04	-46.77
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948359	0	39	0.0	-45.53	322.78	0.42	-45.11
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1CSC[NH2+]1	REAL250004948360	1	28	0.0	-44.60	262.21	-1.65	-46.25
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948361	0	33	0.0	-48.93	278.15	-0.82	-49.75
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948363	1	36	0.0	-53.96	301.90	-1.15	-55.11
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948364	1	39	0.0	-54.11	310.61	-0.48	-54.59
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCOC1	REAL250004948366	1	34	0.0	-57.36	286.77	-3.35	-60.71
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948367	0	38	0.0	-47.03	310.44	-0.89	-47.92
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948368	0	39	0.0	-63.96	321.40	0.79	-63.17
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004948370	0	39	0.0	-70.22	318.99	-0.43	-70.65
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948371	0	31	0.0	-46.30	269.38	-4.25	-50.55
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C2[NH2+]CCOC21	REAL250004948372	1	32	0.0	-55.68	272.80	-2.39	-58.07
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948373	0	33	0.0	-45.94	290.22	-3.71	-49.65
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C2CCC[NH2+]C21	REAL250004948374	0	34	0.0	-64.52	290.01	-0.15	-64.67
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948375	1	30	0.0	-52.57	266.50	-2.23	-54.80
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948376	1	36	0.0	-56.08	296.22	-1.21	-57.29
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948378	0	36	0.0	-63.08	298.41	-0.77	-63.85
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948379	0	32	0.0	-47.82	290.77	-4.02	-51.84
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948380	0	39	0.0	-65.17	306.26	-0.08	-65.25
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948381	0	32	0.0	-82.12	294.19	-2.42	-84.54
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCOC1	REAL250004948383	0	37	0.0	-56.84	307.91	-2.41	-59.25
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948384	0	39	0.0	-62.89	322.18	0.74	-62.15
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948385	1	39	0.0	-53.65	320.58	-0.76	-54.41
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)(C1)CO2	REAL250004948386	0	35	0.0	-79.30	306.34	-3.20	-82.50
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948388	0	39	0.0	-64.90	309.05	-0.69	-65.59
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCC1	REAL250004948389	0	39	0.0	-59.59	319.08	-0.19	-59.78
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948390	0	34	0.0	-66.02	287.44	-2.73	-68.75
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948391	0	32	0.0	-73.23	279.61	-2.43	-75.66
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C[NH2+]CC12CCC2	REAL250004948392	0	37	0.0	-66.47	306.97	-0.11	-66.58
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948393	0	36	0.0	-64.93	305.58	0.15	-64.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948394	0	30	0.0	-51.26	268.74	-0.98	-52.24
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948395	1	35	0.0	-50.02	301.18	-1.36	-51.38
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCOC1	REAL250004948397	0	37	0.0	-67.99	312.25	-2.96	-70.95
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]1	REAL250004948398	0	39	0.0	-63.28	320.23	0.29	-62.99
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC(OC)C1	REAL250004948399	0	37	0.0	-41.83	311.66	-1.35	-43.18
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[C@H](O)C1	REAL250004948400	1	34	0.0	-52.59	293.02	-5.15	-57.74
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)[NH2+]C1	REAL250004948401	0	39	0.0	-44.99	316.00	0.38	-44.61
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12COC(C[NH2+]1)C2	REAL250004948403	0	32	0.0	-47.74	280.40	-3.09	-50.83
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948404	0	33	0.0	-73.12	282.85	-1.89	-75.01
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CC[NH2+]C1	REAL250004948405	0	28	0.0	-70.47	257.38	-1.76	-72.23
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CCC[NH2+]C1	REAL250004948407	0	31	0.0	-69.37	272.57	-0.86	-70.23
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948408	1	30	0.0	-49.81	271.41	-2.36	-52.17
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948410	0	37	0.0	-85.16	301.29	-0.71	-85.87
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1CCC[NH2+]C1	REAL250004948412	0	33	0.0	-63.35	281.26	-0.93	-64.28
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)SC=C1	REAL250004948413	0	30	0.0	-51.99	284.16	-1.60	-53.59
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948414	0	34	0.0	-74.85	298.71	-1.14	-75.99
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004948415	0	37	0.0	-69.34	312.07	0.38	-68.96
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CC(C[NH2+]1)CCC2	REAL250004948416	0	37	0.0	-48.94	298.80	-0.00	-48.94
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948417	0	37	0.0	-74.67	312.57	-0.97	-75.64
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=CO1	REAL250004948418	0	30	0.0	-58.41	278.52	-2.58	-60.99
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004948419	0	37	0.0	-45.90	305.14	0.31	-45.59
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948420	0	36	0.0	-50.91	295.78	-0.35	-51.26
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948421	0	39	0.0	-77.42	313.07	-0.34	-77.76
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948422	0	37	0.0	-44.11	314.55	0.67	-43.44
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948425	1	37	0.0	-51.75	311.44	-2.73	-54.48
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948426	0	36	0.0	-48.91	291.40	-0.09	-49.00
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948427	0	36	0.0	-64.71	301.95	-0.31	-65.02
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948428	0	30	0.0	-79.72	285.46	-2.36	-82.08
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948429	0	33	0.0	-46.20	283.08	-1.07	-47.27
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948430	0	33	0.0	-46.07	288.02	-1.33	-47.40
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948431	0	33	0.0	-47.18	289.29	-0.50	-47.68
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]C1	REAL250004948432	0	34	0.0	-65.99	295.92	-0.93	-66.92
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948433	0	39	0.0	-65.76	316.59	0.10	-65.66
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]1	REAL250004948434	0	36	0.0	-48.83	296.07	-0.05	-48.88
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)OC=C1	REAL250004948435	0	30	0.0	-55.91	276.89	-2.65	-58.56
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)[NH2+]C1	REAL250004948436	0	36	0.0	-45.55	302.55	-0.12	-45.67
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948437	0	32	0.0	-57.24	294.39	-2.69	-59.93
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948438	1	35	0.0	-49.82	288.65	-1.77	-51.59
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2(CCC2)C[NH2+]1	REAL250004948439	0	37	0.0	-45.53	311.01	0.20	-45.33
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1(CF)CC[NH2+]C1	REAL250004948440	0	33	0.0	-48.62	287.49	-1.13	-49.75
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)[NH2+]C1	REAL250004948441	0	36	0.0	-50.49	295.01	-0.29	-50.78
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948442	0	33	0.0	-72.53	295.69	-3.55	-76.08
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1[NH2+]CCC12CC2	REAL250004948443	0	34	0.0	-48.49	291.13	-0.06	-48.55
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948444	0	39	0.0	-86.58	320.89	-0.53	-87.11
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCCCC1	REAL250004948445	1	39	0.0	-53.07	296.73	-0.41	-53.48
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004948446	0	37	0.0	-51.57	300.38	0.02	-51.55
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948448	0	34	0.0	-73.81	298.64	-1.09	-74.90
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948449	0	33	0.0	-70.96	291.37	-1.75	-72.71
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948450	0	36	0.0	-78.82	309.53	-0.93	-79.75
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948451	0	33	0.0	-74.64	287.31	-1.78	-76.42
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004948452	0	33	0.0	-55.74	283.26	-2.01	-57.75
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC12CCC2	REAL250004948454	0	37	0.0	-57.31	318.96	-0.48	-57.79
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)[NH2+]1	REAL250004948455	0	36	0.0	-43.08	302.23	0.06	-43.02
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948456	0	37	0.0	-42.90	297.66	-0.13	-43.03
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CC1CC[NH2+]CC2	REAL250004948457	0	37	0.0	-71.35	305.50	0.33	-71.02
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2(C1)CCC[NH2+]2	REAL250004948459	0	37	0.0	-41.47	304.35	0.57	-40.90
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948460	0	35	0.0	-68.19	298.86	-1.40	-69.59
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948461	0	33	0.0	-69.39	288.57	-1.46	-70.85
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948462	0	32	0.0	-58.12	284.36	-1.01	-59.13
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC2CC21	REAL250004948463	1	37	0.0	-53.63	304.85	-0.70	-54.33
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948464	0	36	0.0	-74.15	301.86	-1.25	-75.40
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]C1	REAL250004948466	0	36	0.0	-60.65	300.78	-0.43	-61.08
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948467	0	36	0.0	-46.38	304.27	-0.52	-46.90
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948468	0	36	0.0	-46.73	303.65	-0.37	-47.10
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCO1	REAL250004948469	0	34	0.0	-50.89	291.40	-3.13	-54.02
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC=CC1	REAL250004948470	1	31	0.0	-52.33	274.13	-1.89	-54.22
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948471	0	29	0.0	-71.55	268.90	-2.90	-74.45
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948472	0	38	0.0	-60.89	312.01	-0.56	-61.45
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCC[NH2+]1	REAL250004948473	0	39	0.0	-63.20	313.90	0.35	-62.85
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCCC1	REAL250004948474	1	36	0.0	-53.48	296.49	-0.83	-54.31
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948475	1	39	0.0	-52.31	326.36	-0.47	-52.78
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1[NH2+]CCC12CCC2	REAL250004948478	0	37	0.0	-48.83	305.82	0.34	-48.49
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[C@@H]([NH3+])C1	REAL250004948479	0	36	0.0	-72.60	302.17	-1.39	-73.99
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948480	1	36	0.0	-51.96	314.48	-2.92	-54.88
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948481	0	36	0.0	-45.68	304.44	-0.44	-46.12
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CO1	REAL250004948482	0	34	0.0	-72.30	295.46	-3.46	-75.76
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948483	0	33	0.0	-57.64	297.16	-0.45	-58.09
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948484	0	36	0.0	-72.13	298.89	-0.17	-72.30
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948485	1	38	0.0	-47.50	308.74	-0.98	-48.48
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948486	0	36	0.0	-74.63	301.85	-1.25	-75.88
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948487	0	37	0.0	-81.84	311.65	-1.80	-83.64
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948489	0	39	0.0	-82.20	312.24	-0.85	-83.05
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948491	0	32	0.0	-89.44	295.11	-2.52	-91.96
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=NO1	REAL250004948492	1	29	0.0	-88.91	276.60	-3.29	-92.20
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948493	0	33	0.0	-62.39	282.70	-1.90	-64.29
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948494	0	39	0.0	-54.00	317.69	-0.35	-54.35
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1(C2CC2)CC[NH2+]C1	REAL250004948495	0	37	0.0	-60.78	304.97	0.40	-60.38
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948496	0	37	0.0	-85.27	313.83	-1.88	-87.15
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948497	0	37	0.0	-47.94	293.79	-0.56	-48.50
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1[NH2+]CCC1C1CC1	REAL250004948498	0	37	0.0	-50.69	311.22	0.40	-50.29
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)C[C@@H]12	REAL250004948500	0	31	0.0	-72.87	278.81	-1.79	-74.66
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]C1	REAL250004948501	1	34	0.0	-60.61	297.04	-1.00	-61.61
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948503	0	37	0.0	-53.60	307.41	-1.95	-55.55
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CO1	REAL250004948504	0	37	0.0	-77.83	314.65	-2.76	-80.59
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948505	0	38	0.0	-48.53	314.42	-0.75	-49.28
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004948506	0	34	0.0	-50.92	287.59	-1.53	-52.45
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948507	0	30	0.0	-74.23	280.86	-4.41	-78.64
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=NN1	REAL250004948507	1	30	0.0	-91.81	280.76	-4.39	-96.20
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948508	0	36	0.0	-44.48	299.21	0.11	-44.37
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004948509	0	37	0.0	-73.77	305.02	-0.04	-73.81
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948511	0	35	0.0	-47.03	292.43	-1.53	-48.56
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948512	0	35	0.0	-46.87	289.92	-1.43	-48.30
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948513	0	36	0.0	-43.38	299.19	0.12	-43.26
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)(C1)[NH2+]C2	REAL250004948514	0	34	0.0	-49.99	295.39	-0.77	-50.76
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948516	0	38	0.0	-50.03	314.30	-0.90	-50.93
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948517	0	36	0.0	-72.18	298.91	-0.17	-72.35
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C[NH2+]C2	REAL250004948519	0	34	0.0	-70.14	292.47	-0.44	-70.58
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CC[NH2+]C1	REAL250004948520	0	37	0.0	-63.36	312.12	-0.03	-63.39
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]C1	REAL250004948521	0	39	0.0	-49.04	307.10	0.94	-48.10
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1(C2CCC[NH2+]2)CC1	REAL250004948522	0	37	0.0	-66.82	310.51	0.93	-65.89
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948523	0	34	0.0	-49.69	282.20	-3.47	-53.16
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948524	0	32	0.0	-48.32	275.77	-2.03	-50.35
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948525	0	32	0.0	-47.24	275.77	-2.03	-49.27
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948526	0	33	0.0	-60.99	282.66	-1.89	-62.88
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]C1	REAL250004948527	0	39	0.0	-72.88	313.57	-0.13	-73.01
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC=CCC1	REAL250004948528	1	37	0.0	-51.28	308.82	-0.23	-51.51
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)(C1)OC2	REAL250004948529	0	32	0.0	-80.20	285.67	-4.13	-84.33
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2(C1)CC[NH2+]C2	REAL250004948532	0	37	0.0	-75.39	311.29	0.19	-75.20
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004948533	1	29	0.0	-82.53	285.87	-3.49	-86.02
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948534	0	33	0.0	-73.62	299.42	-2.59	-76.21
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948535	0	41	0.0	-55.24	328.49	-0.75	-55.99
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948538	1	32	0.0	-50.05	279.68	-2.15	-52.20
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]C1	REAL250004948539	0	36	0.0	-61.18	297.29	-0.54	-61.72
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948540	0	32	0.0	-72.50	280.54	-2.29	-74.79
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=NO1	REAL250004948541	0	32	0.0	-92.53	298.12	-2.52	-95.05
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948542	0	33	0.0	-49.29	282.80	-0.95	-50.24
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948543	0	34	0.0	-61.66	289.19	-1.56	-63.22
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004948544	0	34	0.0	-73.26	288.32	-0.54	-73.80
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CO1	REAL250004948545	0	34	0.0	-72.92	294.43	-3.54	-76.46
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC([NH3+])CCO1	REAL250004948546	0	37	0.0	-65.73	307.36	-2.89	-68.62
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)C[C@H]12	REAL250004948547	0	37	0.0	-78.73	302.57	-0.63	-79.36
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CC[NH2+]CCC1	REAL250004948548	0	34	0.0	-75.33	287.45	-0.19	-75.52
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]C12CCC2	REAL250004948549	0	37	0.0	-61.74	307.57	-0.07	-61.81
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC([NH3+])C1	REAL250004948550	0	33	0.0	-71.61	286.50	-2.00	-73.61
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948551	0	34	0.0	-76.44	297.61	-1.04	-77.48
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004948552	0	35	0.0	-57.52	292.30	-2.59	-60.11
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004948553	0	37	0.0	-67.21	309.09	-0.83	-68.04
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=COC2=C1C[NH2+]C2	REAL250004948554	1	31	0.0	-76.06	285.14	-1.31	-77.37
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)C21	REAL250004948555	0	37	0.0	-70.93	310.15	-0.58	-71.51
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948556	0	36	0.0	-59.99	297.97	-0.53	-60.52
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]1	REAL250004948557	0	37	0.0	-62.29	310.53	-0.92	-63.21
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004948558	0	36	0.0	-67.65	304.87	-1.45	-69.10
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC=CC1	REAL250004948559	0	34	0.0	-53.17	289.28	-0.62	-53.79
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2CC1C[NH2+]C2	REAL250004948560	0	37	0.0	-75.50	298.62	0.14	-75.36
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]C12CC2	REAL250004948561	0	34	0.0	-61.21	292.66	-0.46	-61.67
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948562	0	39	0.0	-58.87	319.95	0.08	-58.79
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948563	0	33	0.0	-82.91	292.03	-1.72	-84.63
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948564	0	33	0.0	-74.41	293.00	-1.68	-76.09
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)C[C@H]12	REAL250004948565	0	31	0.0	-82.06	277.53	-1.75	-83.81
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C2	REAL250004948566	0	37	0.0	-58.14	303.40	-0.81	-58.95
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCCOC1	REAL250004948567	1	37	0.0	-51.32	307.98	-2.55	-53.87
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C=CC[NH2+]C1	REAL250004948568	0	31	0.0	-63.66	273.51	-1.11	-64.77
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948570	1	34	0.0	-45.34	289.67	-2.06	-47.40
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004948571	0	34	0.0	-47.07	285.24	-0.41	-47.48
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948572	0	37	0.0	-49.28	307.66	-1.94	-51.22
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948573	0	37	0.0	-47.47	317.79	-1.53	-49.00
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC2CC2C1	REAL250004948574	1	37	0.0	-54.08	305.91	-0.03	-54.11
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004948575	0	33	0.0	-87.03	304.49	-2.78	-89.81
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]1	REAL250004948576	0	33	0.0	-61.80	283.70	-1.00	-62.80
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948577	1	33	0.0	-45.93	291.46	-0.60	-46.53
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948578	1	33	0.0	-44.08	292.10	-0.84	-44.92
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948579	0	33	0.0	-41.94	292.54	-0.46	-42.40
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948580	0	31	0.0	-39.83	277.83	0.17	-39.66
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948581	0	33	0.0	-42.15	292.55	-0.46	-42.61
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948582	0	34	0.0	-38.14	294.48	0.92	-37.22
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)[C@H]2C[C@H]21	REAL250004948583	0	32	0.0	-71.04	288.83	-0.39	-71.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004948584	0	34	0.0	-46.39	291.45	0.74	-45.65
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CCC1CC[NH2+]2	REAL250004948585	0	32	0.0	-46.50	282.73	0.57	-45.93
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CC(C1)C[NH2+]2	REAL250004948587	0	29	0.0	-46.87	268.05	-0.40	-47.27
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CCC(C[NH2+]1)C2	REAL250004948588	0	32	0.0	-45.06	283.16	0.18	-44.88
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948589	1	31	0.0	-45.47	287.78	-0.77	-46.24
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948590	0	36	0.0	-42.05	314.04	0.32	-41.73
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948591	0	36	0.0	-42.23	314.03	0.32	-41.91
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948592	0	34	0.0	-58.98	300.86	0.90	-58.08
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948593	0	31	0.0	-55.78	273.76	-0.30	-56.08
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CCC[NH2+]CC1	REAL250004948594	0	32	0.0	-71.43	282.74	0.75	-70.68
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948595	0	30	0.0	-67.39	270.63	-1.44	-68.83
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948596	0	36	0.0	-66.28	301.01	-0.67	-66.95
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948597	0	34	0.0	-58.32	293.60	0.08	-58.24
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948598	0	28	0.0	-48.54	265.06	-1.58	-50.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948599	0	30	0.0	-41.55	269.00	-1.51	-43.06
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948600	0	29	0.0	-77.45	272.76	-1.08	-78.53
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948601	0	31	0.0	-45.31	279.58	-0.61	-45.92
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)[NH3+]	REAL250004948602	0	36	0.0	-61.97	300.88	0.06	-61.91
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948603	1	31	0.0	-50.91	295.81	-0.82	-51.73
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948604	0	34	0.0	-67.19	293.43	-0.43	-67.62
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC[NH2+]1	REAL250004948605	0	34	0.0	-44.21	292.42	1.04	-43.17
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948606	0	31	0.0	-59.71	283.25	0.13	-59.58
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CO1	REAL250004948607	0	28	0.0	-75.95	277.69	-1.72	-77.67
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948609	0	31	0.0	-57.10	281.74	-2.01	-59.11
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948610	0	31	0.0	-60.36	283.56	-0.80	-61.16
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=C3)(C1)C2	REAL250004948611	0	32	0.0	-81.84	293.85	-0.34	-82.18
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948612	0	33	0.0	-80.25	305.31	1.29	-78.96
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948613	0	34	0.0	-56.26	294.45	0.54	-55.72
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948614	0	31	0.0	-70.12	282.99	-0.89	-71.01
O=C([N-]S(=O)(=O)C1=CSC=C1)C(F)C1CC[NH2+]C1	REAL250004948615	0	31	0.0	-61.70	281.52	-0.11	-61.81
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948616	0	32	0.0	-55.61	290.23	-2.78	-58.39
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948618	0	31	0.0	-38.63	273.59	-0.86	-39.49
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948619	0	34	0.0	-67.57	297.14	-0.45	-68.02
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948620	0	34	0.0	-46.52	286.27	-0.38	-46.90
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948621	0	34	0.0	-57.58	290.60	-0.63	-58.21
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948622	0	34	0.0	-68.00	298.06	-0.36	-68.36
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[NH2+]1	REAL250004948623	0	34	0.0	-62.23	297.51	0.62	-61.61
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948624	0	28	0.0	-57.07	261.84	-1.45	-58.52
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2C=CC1[NH2+]C2	REAL250004948625	0	33	0.0	-58.61	288.49	0.66	-57.95
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948626	0	32	0.0	-62.20	284.36	-1.37	-63.57
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004948627	0	29	0.0	-43.89	263.51	-0.24	-44.13
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948628	0	29	0.0	-45.22	264.70	-1.63	-46.85
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948630	0	34	0.0	-52.74	310.55	1.40	-51.34
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=CO1	REAL250004948631	1	27	0.0	-56.64	268.29	-5.24	-61.88
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1(F)F	REAL250004948632	0	28	0.0	-58.70	273.29	-1.33	-60.03
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004948633	0	29	0.0	-43.56	262.21	-0.39	-43.95
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948634	0	34	0.0	-53.52	298.02	0.49	-53.03
O=C([N-]S(=O)(=O)C1=CSC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004948635	0	32	0.0	-36.09	274.05	1.15	-34.94
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004948636	0	32	0.0	-58.30	276.67	0.05	-58.25
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004948637	0	32	0.0	-45.02	283.41	0.70	-44.32
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC[NH2+]1	REAL250004948638	0	28	0.0	-41.26	257.61	-0.67	-41.93
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC[NH2+]CC1	REAL250004948639	0	31	0.0	-64.79	276.52	-0.09	-64.88
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1	REAL250004948642	0	31	0.0	-85.57	294.45	0.21	-85.36
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC[NH2+]C1	REAL250004948643	0	31	0.0	-59.37	276.41	-0.10	-59.47
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948644	1	30	0.0	-44.54	269.57	-1.16	-45.70
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948645	1	33	0.0	-45.85	291.15	-0.58	-46.43
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948646	0	30	0.0	-70.66	278.45	-1.30	-71.96
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948649	0	36	0.0	-43.51	306.07	0.91	-42.60
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948651	0	36	0.0	-74.73	321.45	0.26	-74.47
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004948653	1	31	0.0	-49.27	277.35	-1.02	-50.29
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948654	0	31	0.0	-76.29	294.46	0.20	-76.09
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948655	0	33	0.0	-72.53	299.95	-0.52	-73.05
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948660	0	34	0.0	-63.11	294.20	0.65	-62.46
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004948661	0	29	0.0	-38.64	266.92	0.02	-38.62
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948662	1	31	0.0	-46.77	278.01	-0.54	-47.31
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948663	1	33	0.0	-45.66	290.41	-0.73	-46.39
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC[NH2+]C1	REAL250004948664	0	28	0.0	-57.16	258.66	-0.89	-58.05
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948665	0	28	0.0	-65.15	272.86	-5.02	-70.17
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948666	0	33	0.0	-62.59	289.93	-2.20	-64.79
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948667	0	31	0.0	-41.11	288.99	0.85	-40.26
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948668	0	34	0.0	-59.75	290.62	-0.60	-60.35
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948669	0	31	0.0	-51.55	288.86	0.56	-50.99
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948671	0	30	0.0	-39.16	274.49	-0.19	-39.35
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948672	0	33	0.0	-51.63	296.04	0.38	-51.25
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948673	0	28	0.0	-38.97	267.31	0.01	-38.96
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1CCCC[NH2+]1	REAL250004948674	0	31	0.0	-39.76	276.49	0.17	-39.59
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948675	1	31	0.0	-47.78	298.18	-0.87	-48.65
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948676	1	30	0.0	-44.85	268.65	-1.49	-46.34
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CCC[NH2+]1	REAL250004948677	0	28	0.0	-42.32	258.80	-0.72	-43.04
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CCCC[NH2+]1	REAL250004948679	0	31	0.0	-39.80	276.53	0.17	-39.63
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948680	1	31	0.0	-47.79	298.18	-0.87	-48.66
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948681	1	30	0.0	-44.55	269.57	-1.17	-45.72
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948682	1	33	0.0	-44.55	287.57	-0.53	-45.08
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004948683	0	29	0.0	-69.34	270.44	-0.03	-69.37
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948684	0	31	0.0	-40.02	277.82	0.17	-39.85
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C[NH2+]CCO1	REAL250004948685	0	29	0.0	-61.91	268.59	-1.28	-63.19
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948686	0	28	0.0	-65.44	261.75	-1.67	-67.11
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948687	1	30	0.0	-44.56	274.96	-1.33	-45.89
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CSC[NH2+]1	REAL250004948688	1	26	0.0	-39.43	259.59	-0.82	-40.25
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948689	1	31	0.0	-46.70	287.14	-3.04	-49.74
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948690	1	33	0.0	-44.50	296.46	-0.55	-45.05
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948692	0	34	0.0	-65.38	294.17	0.63	-64.75
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[NH2+]CC1	REAL250004948693	0	34	0.0	-53.92	290.24	0.31	-53.61
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC[NH2+]C1	REAL250004948694	0	34	0.0	-44.28	290.21	0.54	-43.74
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[NH2+]C1	REAL250004948695	0	31	0.0	-55.48	277.07	-0.36	-55.84
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[NH2+]C1	REAL250004948696	0	34	0.0	-49.63	291.66	0.90	-48.73
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948697	0	34	0.0	-76.09	297.13	-0.43	-76.52
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948698	0	34	0.0	-59.73	290.60	-0.59	-60.32
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948699	0	33	0.0	-41.81	287.71	-0.71	-42.52
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004948701	1	28	0.0	-48.53	259.14	-1.53	-50.06
O=C([N-]S(=O)(=O)C1=CSC=C1)C1COCC[NH2+]1	REAL250004948702	1	29	0.0	-39.57	267.68	-2.22	-41.79
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC[NH2+]1	REAL250004948703	0	31	0.0	-44.02	276.96	-0.10	-44.12
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948704	0	32	0.0	-40.25	285.55	-1.48	-41.73
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1COCC[NH2+]1	REAL250004948705	1	29	0.0	-39.56	267.67	-2.23	-41.79
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948707	0	28	0.0	-61.29	269.25	-2.40	-63.69
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948708	0	33	0.0	-61.83	291.40	-0.89	-62.72
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948709	0	30	0.0	-63.85	274.92	-1.36	-65.21
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCCC[NH2+]1	REAL250004948710	0	34	0.0	-38.76	288.19	0.68	-38.08
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948711	0	30	0.0	-40.31	267.87	-1.39	-41.70
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004948713	0	28	0.0	-78.46	277.38	-1.71	-80.17
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CCC(CC1)[NH2+]2	REAL250004948714	0	32	0.0	-44.16	283.07	0.08	-44.08
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(F)CC[NH2+]C1	REAL250004948715	0	28	0.0	-55.03	263.81	-0.84	-55.87
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948716	0	33	0.0	-59.95	289.49	-2.51	-62.46
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948717	0	31	0.0	-40.94	278.34	-0.27	-41.21
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C[NH2+]CC12CC2	REAL250004948719	0	32	0.0	-59.30	288.47	0.28	-59.02
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948721	0	33	0.0	-68.17	281.90	-0.86	-69.03
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC12CC[NH2+]C2	REAL250004948722	0	32	0.0	-65.08	287.59	0.55	-64.53
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C[NH2+]C1	REAL250004948723	0	28	0.0	-54.08	260.19	-1.15	-55.23
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948724	0	28	0.0	-63.46	265.55	-2.61	-66.07
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948725	0	26	0.0	-42.84	263.07	-0.21	-43.05
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004948726	0	29	0.0	-67.69	284.79	-2.60	-70.29
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948730	0	35	0.0	-54.19	310.28	-1.12	-55.31
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948731	1	36	0.0	-43.85	310.34	-0.18	-44.03
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948732	0	33	0.0	-40.49	296.60	0.73	-39.76
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004948733	0	31	0.0	-45.86	275.07	0.17	-45.69
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948734	0	30	0.0	-39.80	274.20	-0.21	-40.01
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948735	0	33	0.0	-39.45	295.70	0.55	-38.90
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948736	0	31	0.0	-37.82	285.93	0.50	-37.32
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948737	0	32	0.0	-68.59	288.47	-0.75	-69.34
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948738	0	34	0.0	-42.87	286.64	0.72	-42.15
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948739	0	31	0.0	-63.78	277.96	-0.06	-63.84
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[NH2+]CCO1	REAL250004948740	0	29	0.0	-62.21	268.58	-1.28	-63.49
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004948742	0	31	0.0	-43.66	276.19	-0.97	-44.63
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C[NH2+]CCO1	REAL250004948743	0	32	0.0	-45.49	282.60	-1.64	-47.13
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948744	1	31	0.0	-43.37	286.56	-0.60	-43.97
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948745	0	34	0.0	-65.10	300.39	0.68	-64.42
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948747	1	34	0.0	-45.11	309.27	0.01	-45.10
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1C[NH2+]CCO1	REAL250004948748	0	29	0.0	-62.21	268.59	-1.28	-63.49
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948749	0	36	0.0	-40.50	301.11	-0.22	-40.72
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004948750	0	34	0.0	-50.64	290.19	0.39	-50.25
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCC1	REAL250004948751	1	31	0.0	-45.45	281.35	-0.75	-46.20
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948752	0	30	0.0	-55.77	274.59	-0.32	-56.09
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948754	0	30	0.0	-41.14	271.33	-0.33	-41.47
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948755	0	28	0.0	-63.97	261.18	-1.70	-65.67
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC[NH2+]1	REAL250004948756	0	34	0.0	-45.93	289.29	0.71	-45.22
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948757	0	30	0.0	-61.94	269.13	-1.58	-63.52
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948759	0	31	0.0	-43.97	285.89	0.31	-43.66
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC[NH2+]CC1	REAL250004948760	0	34	0.0	-68.27	287.76	0.37	-67.90
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948761	0	34	0.0	-40.43	297.84	0.70	-39.73
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCC[NH2+]C1	REAL250004948762	0	34	0.0	-54.58	287.54	0.45	-54.13
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC=N1	REAL250004948763	0	30	0.0	-67.80	289.78	-1.64	-69.44
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948764	0	33	0.0	-65.53	300.19	0.58	-64.95
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948767	1	36	0.0	-44.75	314.03	-0.04	-44.79
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948768	0	34	0.0	-60.82	298.81	-0.41	-61.23
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948769	0	36	0.0	-40.47	301.10	-0.22	-40.69
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CSC[NH2+]1	REAL250004948770	1	26	0.0	-40.38	259.40	-0.83	-41.21
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948771	0	31	0.0	-43.31	273.41	-0.02	-43.33
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948773	1	34	0.0	-49.20	297.16	-0.36	-49.56
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCOC1	REAL250004948774	1	32	0.0	-52.54	281.30	-2.50	-55.04
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948775	0	36	0.0	-41.85	305.71	-0.08	-41.93
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948777	0	29	0.0	-39.68	264.65	-3.47	-43.15
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C2[NH2+]CCOC21	REAL250004948778	1	30	0.0	-58.25	275.98	-1.81	-60.06
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948779	0	31	0.0	-40.76	285.49	-2.90	-43.66
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C2CCC[NH2+]C21	REAL250004948780	0	32	0.0	-57.56	285.28	0.64	-56.92
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948781	1	28	0.0	-44.53	264.15	-1.22	-45.75
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948782	1	34	0.0	-50.01	291.52	-0.41	-50.42
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948783	0	34	0.0	-58.44	292.99	0.08	-58.36
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948784	0	30	0.0	-75.43	289.47	-1.61	-77.04
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948786	0	32	0.0	-73.27	289.22	-1.61	-74.88
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948787	0	30	0.0	-67.19	274.12	-1.57	-68.76
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948788	0	34	0.0	-58.35	300.83	0.96	-57.39
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948789	0	28	0.0	-47.24	265.41	-0.56	-47.80
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948790	1	33	0.0	-44.52	296.45	-0.55	-45.07
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[C@H](O)C1	REAL250004948792	1	32	0.0	-48.29	286.47	-4.38	-52.67
O=C([N-]S(=O)(=O)C1=CSC=C1)C12COC(C[NH2+]1)C2	REAL250004948794	0	30	0.0	-43.39	274.89	-2.23	-45.62
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948795	0	31	0.0	-66.55	278.20	-1.08	-67.63
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC[NH2+]C1	REAL250004948796	0	26	0.0	-64.33	252.66	-0.96	-65.29
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CCC[NH2+]C1	REAL250004948797	0	29	0.0	-63.15	267.84	-0.05	-63.20
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948798	1	28	0.0	-41.81	267.78	-1.58	-43.39
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1CCC[NH2+]C1	REAL250004948801	0	31	0.0	-59.35	276.40	-0.10	-59.45
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948802	0	32	0.0	-68.12	293.99	-0.35	-68.47
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CO1	REAL250004948803	0	28	0.0	-52.56	273.78	-1.77	-54.33
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948804	0	34	0.0	-46.76	291.06	0.45	-46.31
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948807	0	34	0.0	-42.85	286.67	0.72	-42.13
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948808	0	34	0.0	-59.34	297.24	0.49	-58.85
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948809	0	28	0.0	-73.43	279.98	-1.51	-74.94
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948810	0	31	0.0	-40.70	278.34	-0.27	-40.97
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948811	0	31	0.0	-40.98	278.84	-0.28	-41.26
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948812	0	31	0.0	-40.70	284.58	0.30	-40.40
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C[NH2+]1	REAL250004948813	0	34	0.0	-44.93	291.24	0.58	-44.35
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)OC=C1	REAL250004948814	0	28	0.0	-49.85	272.13	-1.84	-51.69
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)[NH2+]C1	REAL250004948815	0	34	0.0	-39.27	297.82	0.68	-38.59
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948816	1	33	0.0	-45.90	282.85	-0.92	-46.82
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(CF)CC[NH2+]C1	REAL250004948817	0	31	0.0	-44.15	282.00	-0.27	-44.42
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)[NH2+]C1	REAL250004948818	0	34	0.0	-44.82	290.31	0.50	-44.32
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948819	0	31	0.0	-66.46	290.20	-2.69	-69.15
O=C([N-]S(=O)(=O)C1=CSC=C1)C1[NH2+]CCC12CC2	REAL250004948820	0	32	0.0	-42.96	286.40	0.74	-42.22
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948822	0	32	0.0	-67.17	293.82	-0.37	-67.54
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948823	0	31	0.0	-65.53	285.89	-0.89	-66.42
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948824	0	34	0.0	-71.80	304.72	-0.12	-71.92
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948825	0	31	0.0	-72.98	283.02	-0.95	-73.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004948826	0	31	0.0	-51.75	277.77	-1.15	-52.90
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)[NH2+]1	REAL250004948828	0	34	0.0	-37.29	297.51	0.86	-36.43
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948829	0	33	0.0	-62.89	293.37	-0.54	-63.43
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948830	0	31	0.0	-62.76	283.85	-0.64	-63.40
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948831	0	30	0.0	-52.64	278.88	-0.16	-52.80
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948832	0	34	0.0	-67.57	297.14	-0.45	-68.02
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC[NH2+]C1	REAL250004948834	0	34	0.0	-54.73	296.06	0.37	-54.36
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948835	0	34	0.0	-41.23	298.77	0.35	-40.88
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948836	0	34	0.0	-40.38	298.93	0.44	-39.94
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCO1	REAL250004948837	0	32	0.0	-47.34	286.68	-2.32	-49.66
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC=CC1	REAL250004948838	1	29	0.0	-47.76	269.42	-1.09	-48.85
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948839	0	27	0.0	-65.45	263.42	-2.05	-67.50
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948840	0	36	0.0	-56.32	306.13	0.27	-56.05
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCCC1	REAL250004948841	1	34	0.0	-48.21	291.02	0.02	-48.19
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[C@@H]([NH3+])C1	REAL250004948843	0	34	0.0	-66.30	297.45	-0.59	-66.89
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948844	1	34	0.0	-46.68	308.99	-2.07	-48.75
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948845	0	34	0.0	-40.41	298.95	0.42	-39.99
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)CO1	REAL250004948846	0	32	0.0	-66.44	289.74	-2.70	-69.14
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948847	0	31	0.0	-52.16	291.67	0.40	-51.76
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948848	0	34	0.0	-65.38	294.17	0.62	-64.76
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948849	1	36	0.0	-42.35	303.26	-0.12	-42.47
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948850	0	34	0.0	-67.60	297.13	-0.44	-68.04
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948852	0	30	0.0	-82.48	290.38	-1.71	-84.19
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=NO1	REAL250004948854	1	27	0.0	-82.17	271.87	-2.48	-84.65
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948855	0	31	0.0	-60.64	279.68	-1.13	-61.77
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CSC=C3)C[C@@H]12	REAL250004948857	0	29	0.0	-66.98	274.07	-0.98	-67.96
N#CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC[NH2+]C1	REAL250004948859	1	32	0.0	-54.77	292.32	-0.19	-54.96
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948861	0	36	0.0	-42.21	309.70	0.06	-42.15
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004948862	0	32	0.0	-47.45	282.86	-0.73	-48.18
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948863	0	28	0.0	-67.63	276.13	-3.60	-71.23
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=NN1	REAL250004948863	1	28	0.0	-84.43	276.03	-3.58	-88.01
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948864	0	34	0.0	-38.06	294.48	0.92	-37.14
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948866	0	33	0.0	-41.86	287.70	-0.71	-42.57
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948867	0	33	0.0	-41.62	287.71	-0.71	-42.33
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948868	0	34	0.0	-38.04	294.47	0.92	-37.12
CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=C3)(C1)[NH2+]C2	REAL250004948869	0	32	0.0	-45.62	289.90	0.08	-45.54
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948870	0	36	0.0	-43.28	309.57	-0.08	-43.36
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948871	0	34	0.0	-65.39	294.19	0.63	-64.76
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C[NH2+]C2	REAL250004948873	0	32	0.0	-64.55	287.04	0.44	-64.11
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948874	0	32	0.0	-44.63	277.50	-2.67	-47.30
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948875	0	30	0.0	-41.70	271.04	-1.22	-42.92
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948876	0	30	0.0	-41.93	271.05	-1.22	-43.15
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948877	0	31	0.0	-58.81	277.24	-1.03	-59.84
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CSC=C3)(C1)OC2	REAL250004948878	0	30	0.0	-73.92	280.29	-3.30	-77.22
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948882	1	30	0.0	-44.53	274.95	-1.34	-45.87
CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[NH2+]C1	REAL250004948883	0	34	0.0	-54.12	292.56	0.27	-53.85
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948884	0	30	0.0	-68.24	279.30	-1.55	-69.79
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948885	0	31	0.0	-45.98	277.80	-0.63	-46.61
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948886	0	32	0.0	-57.39	284.47	-0.76	-58.15
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004948887	0	32	0.0	-70.43	283.57	0.28	-70.15
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CO1	REAL250004948888	0	32	0.0	-66.48	289.71	-2.73	-69.21
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC[NH2+]CCC1	REAL250004948889	0	32	0.0	-68.48	282.69	0.59	-67.89
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC([NH3+])C1	REAL250004948890	0	31	0.0	-65.63	281.01	-1.15	-66.78
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948891	0	32	0.0	-68.64	290.79	-0.23	-68.87
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=COC2=C1C[NH2+]C2	REAL250004948892	1	29	0.0	-69.19	280.39	-0.50	-69.69
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948893	0	34	0.0	-53.93	293.26	0.27	-53.66
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004948894	0	34	0.0	-63.68	301.57	-0.50	-64.18
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC=CC1	REAL250004948895	0	32	0.0	-49.84	283.80	0.23	-49.61
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC[NH2+]C12CC2	REAL250004948896	0	32	0.0	-55.27	288.37	0.32	-54.95
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948897	0	31	0.0	-76.36	287.35	-0.93	-77.29
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948898	0	31	0.0	-68.86	288.27	-0.88	-69.74
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CSC=C3)C[C@H]12	REAL250004948899	0	29	0.0	-74.96	272.80	-0.95	-75.91
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C=CC[NH2+]C1	REAL250004948900	0	29	0.0	-57.84	268.02	-0.25	-58.09
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948902	1	32	0.0	-39.32	284.95	-1.29	-40.61
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004948903	0	32	0.0	-40.74	280.24	0.40	-40.34
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C[NH2+]1	REAL250004948904	0	31	0.0	-56.43	278.96	-0.19	-56.62
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948905	0	35	0.0	-78.85	305.77	-0.36	-79.21
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948906	1	32	0.0	-55.99	283.45	-1.11	-57.10
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948907	1	35	0.0	-54.52	302.28	-0.37	-54.89
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948909	0	32	0.0	-53.23	284.46	0.18	-53.05
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948911	0	35	0.0	-67.12	306.01	0.73	-66.39
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948912	0	35	0.0	-54.17	301.43	-0.29	-54.46
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948913	1	32	0.0	-56.00	283.44	-1.11	-57.11
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948914	0	35	0.0	-52.27	301.34	0.68	-51.59
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948915	1	32	0.0	-56.11	283.82	-1.18	-57.29
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948916	0	35	0.0	-51.62	306.14	1.03	-50.59
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948917	0	35	0.0	-52.25	301.34	0.69	-51.56
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948918	0	35	0.0	-73.08	301.66	-0.47	-73.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948919	0	35	0.0	-53.59	301.42	-0.29	-53.88
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948920	0	35	0.0	-54.18	301.40	-0.29	-54.47
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948921	1	35	0.0	-54.78	302.28	-0.37	-55.15
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948922	0	35	0.0	-52.26	301.34	0.68	-51.58
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948926	0	33	0.0	-74.93	294.63	-0.40	-75.33
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948927	0	39	0.0	-60.29	317.42	-1.89	-62.18
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948928	1	33	0.0	-50.20	281.97	-2.93	-53.13
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948929	1	33	0.0	-51.71	281.66	-2.91	-54.62
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948930	0	33	0.0	-46.25	283.06	-2.79	-49.04
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948931	0	31	0.0	-43.36	268.34	-2.16	-45.52
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948932	0	33	0.0	-47.80	283.06	-2.79	-50.59
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)CC12	REAL250004948933	0	35	0.0	-72.32	294.10	-2.29	-74.61
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948934	0	34	0.0	-42.07	284.99	-1.41	-43.48
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)[C@H]2C[C@H]21	REAL250004948935	0	32	0.0	-74.12	279.66	-2.72	-76.84
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2CCC1CC2	REAL250004948936	1	38	0.0	-53.46	300.03	-1.82	-55.28
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004948937	1	34	0.0	-46.09	281.96	-1.56	-47.65
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CCC1CC[NH2+]2	REAL250004948939	1	32	0.0	-49.22	272.99	-1.96	-51.18
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CC(C1)C[NH2+]2	REAL250004948941	1	29	0.0	-50.20	258.59	-2.73	-52.93
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CCC(C[NH2+]1)C2	REAL250004948942	1	32	0.0	-47.88	273.54	-2.12	-50.00
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CC1C[NH2+]CCC2	REAL250004948943	0	35	0.0	-70.56	290.48	-1.21	-71.77
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004948944	0	38	0.0	-79.20	316.94	-1.48	-80.68
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948945	1	31	0.0	-49.90	278.29	-3.10	-53.00
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948946	0	36	0.0	-46.26	304.56	-2.01	-48.27
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)S1	REAL250004948947	0	28	0.0	-83.50	276.59	-3.05	-86.55
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948948	0	36	0.0	-47.86	304.56	-2.01	-49.87
N#CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]CC1	REAL250004948949	0	35	0.0	-66.61	302.35	-1.57	-68.18
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948950	0	34	0.0	-63.62	291.38	-1.43	-65.05
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948951	0	32	0.0	-46.05	284.67	-1.66	-47.71
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948952	0	38	0.0	-70.45	289.54	-1.40	-71.85
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948953	0	31	0.0	-57.91	268.04	-2.50	-60.41
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CCC[NH2+]CC1	REAL250004948954	0	32	0.0	-74.32	273.25	-1.59	-75.91
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948955	0	36	0.0	-50.89	291.31	-3.04	-53.93
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948956	0	37	0.0	-47.71	290.10	-2.40	-50.11
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948957	0	34	0.0	-56.49	284.47	-2.26	-58.75
COCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]C1	REAL250004948959	0	35	0.0	-54.47	299.47	-3.16	-57.63
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948960	1	34	0.0	-61.85	307.82	-2.37	-64.22
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948961	0	29	0.0	-80.99	263.27	-3.40	-84.39
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948963	1	31	0.0	-49.81	270.24	-2.92	-52.73
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C(C)[NH3+]	REAL250004948964	0	36	0.0	-47.95	288.39	-1.89	-49.84
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948965	0	39	0.0	-68.18	302.20	-2.17	-70.35
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948966	1	31	0.0	-55.98	286.32	-3.15	-59.13
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948967	0	34	0.0	-70.73	283.92	-2.76	-73.49
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC12CCC[NH2+]C2	REAL250004948968	0	35	0.0	-72.91	296.93	-1.16	-74.07
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]1	REAL250004948969	1	34	0.0	-47.01	282.93	-1.28	-48.29
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948970	0	31	0.0	-62.92	273.33	-2.24	-65.16
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CO1	REAL250004948971	0	28	0.0	-79.62	268.21	-4.05	-83.67
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948973	0	34	0.0	-78.86	313.66	-2.26	-81.12
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948974	0	31	0.0	-73.31	273.65	-4.37	-77.68
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004948975	0	31	0.0	-66.36	274.14	-3.12	-69.48
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(C1)C2	REAL250004948976	0	32	0.0	-85.24	284.37	-2.68	-87.92
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2(CCC2)C1	REAL250004948977	1	35	0.0	-50.97	296.00	-1.98	-52.95
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948978	0	33	0.0	-84.51	295.81	-1.04	-85.55
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948979	0	39	0.0	-55.14	305.82	-2.20	-57.34
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948980	0	34	0.0	-61.33	284.77	-1.69	-63.02
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004948981	0	38	0.0	-75.08	318.97	-0.27	-75.35
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948982	0	31	0.0	-73.75	273.50	-3.23	-76.98
O=C([N-]S(=O)(=O)C1=NC=CN1)C(F)C1CC[NH2+]C1	REAL250004948983	0	31	0.0	-55.91	272.01	-2.47	-58.38
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948984	0	32	0.0	-57.23	281.40	-5.01	-62.24
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948986	0	31	0.0	-40.51	264.16	-3.18	-43.69
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948987	0	34	0.0	-71.76	287.66	-2.78	-74.54
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948988	0	34	0.0	-51.33	276.77	-2.71	-54.04
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948989	0	34	0.0	-62.41	281.13	-2.96	-65.37
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948990	0	37	0.0	-45.54	293.87	-2.24	-47.78
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948991	0	34	0.0	-71.80	288.51	-2.68	-74.48
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]1	REAL250004948992	0	34	0.0	-65.09	288.05	-1.71	-66.80
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2C=CC1[NH2+]C2	REAL250004948994	0	33	0.0	-61.86	278.51	-1.65	-63.51
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCC(C2CC2)[NH2+]1	REAL250004948995	1	35	0.0	-43.21	301.58	-0.84	-44.05
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[NH2+]CC12CCCC2	REAL250004948998	1	35	0.0	-51.16	293.24	-1.84	-53.00
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948999	1	35	0.0	-52.75	299.99	-3.41	-56.16
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949000	0	32	0.0	-68.39	274.80	-3.70	-72.09
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004949001	1	29	0.0	-47.27	257.61	-2.24	-49.51
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949002	0	35	0.0	-75.30	301.88	-1.08	-76.38
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004949003	0	33	0.0	-62.78	282.38	-3.89	-66.67
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCOC1	REAL250004949004	0	35	0.0	-54.37	285.61	-3.65	-58.02
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949005	0	29	0.0	-44.95	255.22	-3.96	-48.91
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)OC(C[NH3+])=C1	REAL250004949007	0	31	0.0	-82.37	285.80	-3.37	-85.74
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949008	0	31	0.0	-50.31	280.06	-3.92	-54.23
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949009	0	34	0.0	-57.26	301.06	-0.93	-58.19
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949010	0	35	0.0	-61.65	299.06	-1.17	-62.82
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=CO1	REAL250004949011	1	27	0.0	-61.33	258.81	-7.57	-68.90
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1(F)F	REAL250004949012	0	28	0.0	-63.01	263.81	-3.66	-66.67
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004949013	0	35	0.0	-60.67	288.76	-1.47	-62.14
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949014	0	35	0.0	-61.94	304.49	-1.17	-63.11
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949015	0	37	0.0	-71.84	295.72	-1.85	-73.69
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004949017	0	29	0.0	-44.27	250.98	-2.45	-46.72
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949018	0	34	0.0	-58.75	288.53	-1.84	-60.59
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=N1	REAL250004949019	0	34	0.0	-90.68	310.25	-3.52	-94.20
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004949020	0	32	0.0	-42.68	264.07	-1.18	-43.86
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004949021	0	32	0.0	-61.85	267.10	-2.28	-64.13
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004949022	1	32	0.0	-46.05	273.91	-1.65	-47.70
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]CC1	REAL250004949023	0	31	0.0	-69.40	267.05	-2.42	-71.82
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1	REAL250004949026	0	31	0.0	-89.51	284.97	-2.12	-91.63
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCC[NH2+]C1	REAL250004949027	0	31	0.0	-62.28	266.93	-2.43	-64.71
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949029	1	33	0.0	-49.75	282.94	-3.17	-52.92
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949032	1	36	0.0	-49.34	295.53	-1.35	-50.69
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949034	0	36	0.0	-78.63	311.95	-2.07	-80.70
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004949036	1	31	0.0	-50.07	267.86	-3.35	-53.42
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=CC=C1	REAL250004949037	0	34	0.0	-45.18	299.72	-1.30	-46.48
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949038	0	31	0.0	-80.26	284.97	-2.13	-82.39
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949039	0	33	0.0	-76.45	290.46	-2.85	-79.30
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949044	0	34	0.0	-67.72	284.72	-1.68	-69.40
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004949045	1	29	0.0	-46.28	258.15	-2.35	-48.63
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC1	REAL250004949047	1	31	0.0	-47.49	268.53	-2.87	-50.36
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949048	1	33	0.0	-50.43	280.65	-3.10	-53.53
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC12CC[NH2+]CC2	REAL250004949049	0	35	0.0	-69.68	293.85	-1.05	-70.73
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949050	0	28	0.0	-69.55	263.37	-7.35	-76.90
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949051	0	33	0.0	-67.18	280.45	-4.54	-71.72
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949052	1	31	0.0	-46.10	279.50	-1.48	-47.58
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949053	0	34	0.0	-65.62	281.12	-2.93	-68.55
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949054	0	31	0.0	-56.03	279.37	-1.77	-57.80
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949056	0	33	0.0	-56.21	286.55	-1.96	-58.17
COC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]CC1	REAL250004949057	0	35	0.0	-58.48	285.94	-3.60	-62.08
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1CCCC[NH2+]1	REAL250004949058	1	31	0.0	-43.38	267.03	-2.16	-45.54
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949059	1	31	0.0	-51.88	288.71	-3.20	-55.08
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1CCCC[NH2+]1	REAL250004949061	1	31	0.0	-44.96	267.02	-2.16	-47.12
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949062	1	31	0.0	-53.52	288.71	-3.20	-56.72
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949063	1	33	0.0	-50.38	278.10	-2.86	-53.24
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004949064	0	29	0.0	-72.81	260.79	-2.39	-75.20
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949065	0	31	0.0	-43.46	268.20	-2.15	-45.61
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949066	0	37	0.0	-70.78	307.13	-1.00	-71.78
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CCO1	REAL250004949067	0	29	0.0	-66.91	259.11	-3.61	-70.52
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949069	0	37	0.0	-74.14	307.14	-0.99	-75.13
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949070	0	35	0.0	-71.64	301.45	-1.95	-73.59
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949073	1	33	0.0	-50.21	286.97	-2.88	-53.09
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949075	0	34	0.0	-69.47	284.70	-1.70	-71.17
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=CC=C1	REAL250004949076	0	34	0.0	-52.95	298.12	-0.94	-53.89
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]CC1	REAL250004949077	0	34	0.0	-57.58	280.76	-2.02	-59.60
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]C1	REAL250004949078	0	34	0.0	-49.84	280.74	-1.79	-51.63
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]C1	REAL250004949079	0	31	0.0	-55.59	267.21	-2.69	-58.28
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]C1	REAL250004949080	0	34	0.0	-51.87	282.18	-1.43	-53.30
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949082	0	34	0.0	-79.83	287.66	-2.77	-82.60
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949083	0	34	0.0	-62.28	281.12	-2.93	-65.21
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949084	0	33	0.0	-47.54	278.20	-3.04	-50.58
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]1	REAL250004949087	1	31	0.0	-48.51	267.03	-2.41	-50.92
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949088	0	32	0.0	-44.17	276.07	-3.81	-47.98
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CS1	REAL250004949091	1	27	0.0	-83.06	271.22	-5.26	-88.32
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949092	0	33	0.0	-65.61	281.82	-3.25	-68.86
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949095	0	34	0.0	-49.49	306.29	-2.32	-51.81
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]1	REAL250004949096	1	35	0.0	-47.89	296.88	-0.64	-48.53
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCCCC[NH2+]1	REAL250004949098	1	34	0.0	-41.98	279.05	-1.75	-43.73
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004949100	0	28	0.0	-81.56	267.90	-4.04	-85.60
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CCC(CC1)[NH2+]2	REAL250004949101	1	32	0.0	-48.77	273.57	-2.25	-51.02
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(F)CC[NH2+]C1	REAL250004949102	0	28	0.0	-58.65	254.27	-3.17	-61.82
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949103	0	33	0.0	-64.96	280.01	-4.84	-69.80
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949104	1	35	0.0	-46.88	303.91	-2.69	-49.57
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC1	REAL250004949105	0	31	0.0	-46.60	268.86	-2.60	-49.20
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CC12CC2	REAL250004949109	0	32	0.0	-64.57	278.98	-2.05	-66.62
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949111	0	33	0.0	-72.59	272.40	-3.20	-75.79
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC12CC[NH2+]C2	REAL250004949112	0	32	0.0	-68.87	278.16	-1.75	-70.62
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CCC1(F)F	REAL250004949113	0	31	0.0	-73.92	276.12	-2.32	-76.24
O=C([N-]S(=O)(=O)C1=NC=CN1)C1([NH2+]C2CC2)CCC1	REAL250004949114	1	35	0.0	-50.35	296.25	-0.05	-50.40
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004949115	0	29	0.0	-71.91	275.31	-4.93	-76.84
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949119	1	39	0.0	-44.51	313.33	-0.68	-45.19
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949121	0	35	0.0	-57.09	300.79	-3.44	-60.53
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949122	1	36	0.0	-49.58	300.85	-2.51	-52.09
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949123	1	33	0.0	-45.34	287.11	-1.60	-46.94
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC1	REAL250004949125	1	31	0.0	-46.83	265.58	-2.17	-49.00
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949126	1	33	0.0	-44.30	286.21	-1.78	-46.08
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949127	1	31	0.0	-42.60	274.70	-1.81	-44.41
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949129	0	32	0.0	-73.23	278.99	-3.08	-76.31
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949130	0	34	0.0	-47.55	277.17	-1.61	-49.16
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=N1	REAL250004949131	0	30	0.0	-88.87	284.52	-5.75	-94.62
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949132	0	31	0.0	-67.08	268.47	-2.39	-69.47
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[NH2+]CCO1	REAL250004949133	0	29	0.0	-64.98	259.11	-3.61	-68.59
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC1	REAL250004949135	0	31	0.0	-47.40	266.71	-3.30	-50.70
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C[NH2+]CCO1	REAL250004949136	0	32	0.0	-52.02	273.12	-3.96	-55.98
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949138	1	31	0.0	-48.90	275.41	-2.88	-51.78
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949139	0	34	0.0	-70.22	291.37	-1.63	-71.85
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CC=C2C[NH2+]CC2=C1	REAL250004949140	0	32	0.0	-84.46	288.06	-0.85	-85.31
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949142	1	34	0.0	-50.75	299.78	-2.32	-53.07
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1C[NH2+]CCO1	REAL250004949143	0	29	0.0	-65.00	259.11	-3.61	-68.61
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949144	0	36	0.0	-46.13	291.61	-2.55	-48.68
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004949145	0	34	0.0	-50.10	281.82	-1.98	-52.08
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCC1	REAL250004949146	1	31	0.0	-49.50	271.87	-3.11	-52.61
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC[NH2+]1	REAL250004949149	1	34	0.0	-50.78	279.78	-1.63	-52.41
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949151	0	31	0.0	-48.46	276.42	-2.01	-50.47
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCC[NH2+]CC1	REAL250004949152	0	34	0.0	-70.71	278.30	-1.96	-72.67
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949153	1	34	0.0	-43.72	288.35	-1.63	-45.35
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCCC[NH2+]C1	REAL250004949154	0	34	0.0	-59.50	278.06	-1.88	-61.38
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CC=N1	REAL250004949155	0	30	0.0	-71.81	280.30	-3.97	-75.78
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949156	0	33	0.0	-69.66	290.70	-1.75	-71.41
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=N1	REAL250004949157	0	33	0.0	-87.95	306.02	-4.99	-92.94
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1	REAL250004949158	0	34	0.0	-87.13	302.65	-1.39	-88.52
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949162	1	36	0.0	-50.36	304.54	-2.37	-52.73
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949163	0	34	0.0	-56.21	283.74	-2.90	-59.11
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2CCC1[NH2+]C2	REAL250004949164	0	35	0.0	-42.90	283.70	-1.25	-44.15
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949165	0	36	0.0	-46.19	291.62	-2.55	-48.74
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949166	0	37	0.0	-43.83	308.91	-1.11	-44.94
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949168	1	31	0.0	-47.79	269.65	-2.47	-50.26
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(C2CC[NH2+]CC2)CC1	REAL250004949169	0	38	0.0	-62.57	312.56	-0.31	-62.88
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949171	1	34	0.0	-52.34	286.58	-2.75	-55.09
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949172	1	37	0.0	-50.78	296.39	-2.00	-52.78
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCOC1	REAL250004949174	1	32	0.0	-57.50	271.97	-4.82	-62.32
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949175	0	36	0.0	-47.51	296.23	-2.41	-49.92
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949176	0	37	0.0	-62.03	307.20	-0.74	-62.77
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1	REAL250004949177	0	34	0.0	-91.70	306.48	-1.34	-93.04
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949178	1	33	0.0	-58.32	299.43	-3.62	-61.94
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004949180	0	37	0.0	-66.89	304.79	-1.97	-68.86
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949182	0	29	0.0	-46.29	255.17	-5.80	-52.09
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C2[NH2+]CCOC21	REAL250004949183	1	30	0.0	-61.35	266.95	-4.09	-65.44
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949184	0	31	0.0	-46.37	276.01	-5.23	-51.60
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C2CCC[NH2+]C21	REAL250004949185	0	32	0.0	-60.75	275.79	-1.68	-62.43
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949186	0	33	0.0	-47.88	294.72	-3.51	-51.39
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949187	1	34	0.0	-55.18	282.04	-2.74	-57.92
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949189	0	34	0.0	-63.84	283.40	-2.25	-66.09
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949190	0	30	0.0	-47.11	275.79	-5.49	-52.60
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949191	0	37	0.0	-64.84	292.06	-1.61	-66.45
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949192	0	30	0.0	-79.62	279.99	-3.95	-83.57
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCOC1	REAL250004949194	0	35	0.0	-58.53	294.05	-3.80	-62.33
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949195	0	37	0.0	-59.66	307.21	-0.74	-60.40
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949196	1	37	0.0	-52.55	305.66	-2.26	-54.81
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(C1)CO2	REAL250004949197	0	33	0.0	-76.44	291.36	-4.67	-81.11
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949199	0	37	0.0	-62.84	294.83	-2.22	-65.06
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCC1	REAL250004949200	0	37	0.0	-60.80	304.88	-1.73	-62.53
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004949201	0	31	0.0	-58.27	279.74	-2.38	-60.65
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949202	0	32	0.0	-78.35	279.75	-3.94	-82.29
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=C2C[NH2+]CCN2C=N1	REAL250004949203	0	32	0.0	-79.62	285.34	-1.84	-81.46
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CC12CCC2	REAL250004949205	0	35	0.0	-64.26	292.77	-1.64	-65.90
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949206	0	34	0.0	-62.94	291.37	-1.37	-64.31
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949207	1	33	0.0	-49.06	286.97	-2.89	-51.95
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949210	1	38	0.0	-53.77	315.70	-1.11	-54.88
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)CCOC1	REAL250004949211	0	35	0.0	-71.55	296.07	-4.57	-76.12
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]1	REAL250004949212	0	37	0.0	-61.22	306.02	-1.24	-62.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC(OC)C1	REAL250004949213	1	35	0.0	-41.13	296.68	-2.82	-43.95
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)[NH2+]C1	REAL250004949215	1	37	0.0	-42.99	301.78	-1.15	-44.14
O=C([N-]S(=O)(=O)C1=NC=CN1)C12COC(C[NH2+]1)C2	REAL250004949217	1	30	0.0	-46.79	264.19	-4.48	-51.27
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CCC12CCC2	REAL250004949218	0	38	0.0	-65.40	303.73	-0.73	-66.13
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949219	0	31	0.0	-70.06	268.67	-3.41	-73.47
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CCC[NH2+]C1	REAL250004949221	0	29	0.0	-66.75	258.36	-2.38	-69.13
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CC2=CNN=C21	REAL250004949222	0	32	0.0	-70.23	284.31	-3.82	-74.05
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949223	0	35	0.0	-49.77	279.74	-2.10	-51.87
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1CCC[NH2+]C1	REAL250004949224	0	31	0.0	-61.45	267.06	-2.47	-63.92
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)SC=C1	REAL250004949225	0	28	0.0	-50.60	269.95	-3.12	-53.72
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949226	0	32	0.0	-71.71	284.51	-2.67	-74.38
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004949227	0	35	0.0	-67.68	297.86	-1.15	-68.83
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CC(C[NH2+]1)CCC2	REAL250004949228	1	35	0.0	-45.27	283.28	-1.50	-46.77
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949230	0	35	0.0	-73.60	298.39	-2.51	-76.11
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=CO1	REAL250004949231	0	28	0.0	-56.84	264.31	-4.10	-60.94
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949232	0	38	0.0	-45.38	316.02	-0.41	-45.79
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004949233	1	35	0.0	-42.68	291.07	-1.19	-43.87
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949234	0	34	0.0	-64.29	287.76	-1.84	-66.13
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949235	0	37	0.0	-74.76	298.85	-1.87	-76.63
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949236	0	35	0.0	-43.15	300.62	-0.85	-44.00
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC(F)(F)C1	REAL250004949238	1	31	0.0	-57.85	278.96	-2.82	-60.67
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC[NH2+]CC1	REAL250004949240	0	38	0.0	-68.08	311.70	-0.80	-68.88
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949242	1	35	0.0	-52.02	298.78	-4.41	-56.43
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949243	0	34	0.0	-47.56	277.19	-1.61	-49.17
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CCSC1	REAL250004949244	0	32	0.0	-43.78	282.08	-2.83	-46.61
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949245	0	34	0.0	-64.29	287.76	-1.85	-66.14
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949246	0	28	0.0	-77.53	270.49	-3.84	-81.37
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC1	REAL250004949247	0	31	0.0	-46.58	268.87	-2.61	-49.19
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC1	REAL250004949248	0	31	0.0	-45.25	273.05	-2.81	-48.06
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949249	0	31	0.0	-45.47	274.89	-2.15	-47.62
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C[NH2+]C1	REAL250004949250	0	32	0.0	-62.85	281.69	-2.43	-65.28
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949251	0	37	0.0	-63.67	302.63	-1.44	-65.11
C=CC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]CC1	REAL250004949252	0	38	0.0	-71.57	301.73	-1.14	-72.71
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(CCCC2)C[NH2+]1	REAL250004949253	1	38	0.0	-46.27	309.81	-0.87	-47.14
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C[NH2+]1	REAL250004949254	0	34	0.0	-47.39	281.74	-1.75	-49.14
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004949255	1	38	0.0	-51.32	298.24	-0.43	-51.75
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCC2(CCC2)C[NH2+]1	REAL250004949256	1	38	0.0	-43.12	311.73	-0.51	-43.63
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)OC=C1	REAL250004949257	0	28	0.0	-54.47	262.68	-4.17	-58.64
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004949258	0	38	0.0	-64.36	321.68	-0.34	-64.70
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC2CCC1C2	REAL250004949259	1	38	0.0	-49.87	301.69	-1.28	-51.15
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)[NH2+]C1	REAL250004949260	1	34	0.0	-50.39	280.82	-1.83	-52.22
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949261	0	30	0.0	-55.59	280.17	-4.21	-59.80
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949262	1	33	0.0	-48.97	273.34	-3.26	-52.23
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(CCC2)C[NH2+]1	REAL250004949263	1	35	0.0	-43.77	296.03	-1.27	-45.04
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(CF)CC[NH2+]C1	REAL250004949264	0	31	0.0	-46.60	272.51	-2.60	-49.20
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)[NH2+]C1	REAL250004949265	1	34	0.0	-49.24	280.81	-1.83	-51.07
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949266	0	38	0.0	-52.58	303.25	-0.90	-53.48
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC(C(F)F)C1	REAL250004949267	1	31	0.0	-47.15	281.09	-3.09	-50.24
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949268	0	31	0.0	-70.25	280.71	-5.03	-75.28
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[NH2+]CCC12CC2	REAL250004949269	1	32	0.0	-48.60	276.93	-1.59	-50.19
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(C2=CC[NH2+]CC2)CC1	REAL250004949270	0	36	0.0	-69.63	310.41	-0.57	-70.20
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949271	0	37	0.0	-84.42	305.92	-2.01	-86.43
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCCCC1	REAL250004949272	1	37	0.0	-51.04	289.63	-2.49	-53.53
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004949273	1	35	0.0	-47.73	286.43	-1.51	-49.24
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949275	0	32	0.0	-70.75	284.34	-2.70	-73.45
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949276	0	31	0.0	-69.50	276.39	-3.22	-72.72
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949277	0	34	0.0	-75.30	295.24	-2.45	-77.75
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]CC1	REAL250004949278	0	36	0.0	-59.06	302.44	-0.47	-59.53
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949279	0	31	0.0	-71.80	273.10	-3.30	-75.10
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC1	REAL250004949280	0	31	0.0	-52.75	268.28	-3.48	-56.23
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949282	0	38	0.0	-62.43	316.63	-0.42	-62.85
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC12CCC2	REAL250004949283	0	35	0.0	-63.48	301.15	-1.78	-65.26
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)[NH2+]1	REAL250004949284	1	34	0.0	-41.95	288.02	-1.47	-43.42
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949285	0	35	0.0	-47.32	283.46	-1.66	-48.98
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CC1CC[NH2+]CC2	REAL250004949286	0	35	0.0	-71.87	290.69	-1.15	-73.02
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(C1)CCC[NH2+]2	REAL250004949288	0	35	0.0	-40.79	290.14	-0.96	-41.75
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949289	0	33	0.0	-66.43	283.88	-2.88	-69.31
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949290	0	31	0.0	-66.56	274.36	-2.98	-69.54
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC2CC21	REAL250004949291	1	35	0.0	-51.23	287.30	-2.14	-53.37
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1	REAL250004949292	0	34	0.0	-80.57	307.35	-1.54	-82.11
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949293	0	34	0.0	-71.76	287.66	-2.78	-74.54
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]C1	REAL250004949296	0	34	0.0	-58.55	287.32	-1.90	-60.45
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949297	1	34	0.0	-45.78	289.48	-1.89	-47.67
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949298	1	34	0.0	-44.03	289.44	-1.89	-45.92
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCO1	REAL250004949299	0	32	0.0	-48.01	276.43	-4.60	-52.61
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC=CC1	REAL250004949300	1	29	0.0	-51.04	259.92	-3.42	-54.46
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=NOC2=C1C[NH2+]CC2	REAL250004949301	0	31	0.0	-74.65	281.18	-2.69	-77.34
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949302	0	27	0.0	-70.80	253.92	-4.38	-75.18
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949303	0	36	0.0	-60.89	297.04	-2.04	-62.93
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCC[NH2+]1	REAL250004949304	0	37	0.0	-61.63	299.43	-1.13	-62.76
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(CCC2)CC[NH2+]1	REAL250004949305	1	38	0.0	-46.11	312.15	-0.53	-46.64
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCCC1	REAL250004949306	1	34	0.0	-51.84	282.64	-2.38	-54.22
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949307	1	37	0.0	-51.92	306.49	-1.96	-53.88
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC2(CCC2)C1	REAL250004949308	1	38	0.0	-50.23	320.66	-1.25	-51.48
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949309	0	38	0.0	-88.74	308.77	-1.83	-90.57
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2(CCC2)C1	REAL250004949311	0	38	0.0	-51.97	314.43	-1.72	-53.69
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(CF)CC[NH2+]CC1	REAL250004949312	0	34	0.0	-64.73	286.32	-1.95	-66.68
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(CC1)CC2	REAL250004949313	0	38	0.0	-85.36	307.61	-2.07	-87.43
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[NH2+]CCC12CCC2	REAL250004949315	1	35	0.0	-46.86	290.84	-1.13	-47.99
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[C@@H]([NH3+])C1	REAL250004949316	0	34	0.0	-71.34	287.99	-2.90	-74.24
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004949317	0	36	0.0	-72.92	294.70	-0.74	-73.66
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949320	1	34	0.0	-44.02	289.46	-1.92	-45.94
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CO1	REAL250004949321	0	32	0.0	-70.60	281.25	-4.99	-75.59
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949322	0	31	0.0	-56.78	282.18	-1.93	-58.71
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949323	0	34	0.0	-69.87	284.70	-1.70	-71.57
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949324	1	36	0.0	-48.04	293.75	-2.45	-50.49
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC(F)(F)CC[NH2+]1	REAL250004949326	1	31	0.0	-47.67	278.94	-2.11	-49.78
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2CCC1C2	REAL250004949327	0	38	0.0	-59.38	302.10	-2.03	-61.41
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949328	0	34	0.0	-71.73	287.65	-2.78	-74.51
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949329	0	35	0.0	-79.92	300.13	-4.44	-84.36
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CC12CCCC2	REAL250004949330	0	38	0.0	-64.34	305.35	-1.16	-65.50
O=C([N-]S(=O)(=O)C1=NC=CN1)C(F)C1CC[NH2+]CC1	REAL250004949332	0	34	0.0	-65.48	288.83	-1.66	-67.14
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949333	0	37	0.0	-80.62	297.26	-2.33	-82.95
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949335	0	30	0.0	-86.58	280.90	-4.04	-90.62
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949336	0	38	0.0	-62.28	280.88	-1.42	-63.70
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=NO1	REAL250004949337	1	27	0.0	-86.08	262.40	-4.81	-90.89
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C[C@@H]2CC[C@@H](C2)C1	REAL250004949338	1	38	0.0	-48.05	297.84	-1.49	-49.54
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949339	0	31	0.0	-60.02	267.15	-3.22	-63.24
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949340	0	37	0.0	-56.67	305.90	-2.48	-59.15
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(C2CC2)CC[NH2+]C1	REAL250004949341	0	35	0.0	-56.92	289.98	-1.07	-57.99
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949342	0	35	0.0	-75.56	293.66	-3.22	-78.78
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949343	0	35	0.0	-46.15	279.56	-2.08	-48.23
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(C1)CC[NH2+]CC2	REAL250004949344	0	38	0.0	-77.57	311.77	-0.71	-78.28
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[NH2+]CCC1C1CC1	REAL250004949345	1	35	0.0	-49.14	296.03	-1.08	-50.22
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NC=CN3)C[C@@H]12	REAL250004949347	0	29	0.0	-70.64	264.60	-3.31	-73.95
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2CCC(C2)C1	REAL250004949348	1	38	0.0	-58.73	286.90	-2.01	-60.74
N#CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]C1	REAL250004949349	1	32	0.0	-58.84	282.83	-2.52	-61.36
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004949350	0	34	0.0	-72.26	309.48	-3.42	-75.68
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949351	0	35	0.0	-66.33	299.39	-3.44	-69.77
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CO1	REAL250004949352	0	35	0.0	-75.69	300.44	-4.28	-79.97
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949353	0	36	0.0	-47.92	300.21	-2.28	-50.20
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004949354	0	32	0.0	-50.03	273.38	-3.06	-53.09
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=NN1	REAL250004949355	0	28	0.0	-88.75	266.55	-5.91	-94.66
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949355	1	28	0.0	-71.45	266.65	-5.93	-77.38
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949356	0	34	0.0	-43.58	284.99	-1.41	-44.99
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004949357	0	35	0.0	-70.84	290.82	-1.58	-72.42
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949358	0	33	0.0	-47.56	278.22	-3.04	-50.60
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949359	0	33	0.0	-44.64	275.71	-2.95	-47.59
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949360	0	34	0.0	-42.08	285.01	-1.41	-43.49
CC12CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(C1)[NH2+]C2	REAL250004949361	1	32	0.0	-50.66	280.56	-2.31	-52.97
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949363	0	36	0.0	-47.54	300.09	-2.43	-49.97
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949364	0	34	0.0	-69.89	284.70	-1.70	-71.59
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(C2CCC2)CC[NH2+]C1	REAL250004949365	0	38	0.0	-58.16	305.71	-0.54	-58.70
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C[NH2+]C2	REAL250004949366	0	32	0.0	-69.65	277.49	-1.91	-71.56
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC[NH2+]C1	REAL250004949367	0	35	0.0	-61.74	297.91	-1.56	-63.30
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]C1	REAL250004949368	0	37	0.0	-47.91	292.88	-0.58	-48.49
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(C2CCC[NH2+]2)CC1	REAL250004949369	0	35	0.0	-64.61	294.57	-0.61	-65.22
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949370	0	32	0.0	-48.61	268.00	-5.00	-53.61
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949371	0	31	0.0	-57.66	268.46	-3.42	-61.08
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]C1	REAL250004949372	0	37	0.0	-71.90	299.52	-1.66	-73.56
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC=CCC1	REAL250004949373	1	35	0.0	-52.50	293.84	-1.70	-54.20
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCSCC1	REAL250004949374	1	32	0.0	-48.19	274.05	-1.75	-49.94
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(C1)OC2	REAL250004949375	0	30	0.0	-77.71	270.69	-5.61	-83.32
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(C1)CC[NH2+]C2	REAL250004949378	0	35	0.0	-72.46	297.08	-1.34	-73.80
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004949379	0	38	0.0	-66.59	302.65	-0.77	-67.36
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)S1	REAL250004949380	1	27	0.0	-79.38	271.66	-5.01	-84.39
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949381	0	31	0.0	-71.65	284.44	-4.06	-75.71
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949382	0	39	0.0	-57.75	313.59	-2.22	-59.97
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(C1)CCC[NH2+]C2	REAL250004949385	0	38	0.0	-75.61	311.45	-0.69	-76.30
CC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]C1	REAL250004949386	0	34	0.0	-58.28	283.05	-2.05	-60.33
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC1C1CCC[NH2+]C1	REAL250004949387	0	38	0.0	-51.73	312.58	-0.43	-52.16
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949388	0	30	0.0	-70.19	265.55	-3.77	-73.96
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=NO1	REAL250004949389	0	30	0.0	-89.31	283.91	-4.04	-93.35
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949390	0	31	0.0	-51.90	268.40	-3.10	-55.00
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=CN=C1	REAL250004949391	0	33	0.0	-48.33	294.62	-3.10	-51.43
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949392	0	32	0.0	-60.64	274.98	-3.09	-63.73
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004949393	0	32	0.0	-74.58	274.09	-2.06	-76.64
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CO1	REAL250004949394	0	32	0.0	-71.17	280.23	-5.06	-76.23
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC([NH3+])CCO1	REAL250004949395	0	35	0.0	-76.73	292.53	-4.62	-81.35
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)C[C@H]12	REAL250004949396	0	35	0.0	-75.97	288.37	-2.16	-78.13
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CC[NH2+]CCC1	REAL250004949397	0	32	0.0	-72.15	273.22	-1.71	-73.86
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]C12CCC2	REAL250004949398	0	35	0.0	-59.34	292.59	-1.53	-60.87
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC([NH3+])C1	REAL250004949399	0	31	0.0	-69.30	271.53	-3.48	-72.78
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949400	0	32	0.0	-72.72	281.31	-2.56	-75.28
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004949401	0	33	0.0	-56.60	278.09	-4.12	-60.72
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004949402	0	35	0.0	-67.48	294.12	-2.31	-69.79
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=COC2=C1C[NH2+]C2	REAL250004949403	1	29	0.0	-73.35	270.93	-2.83	-76.18
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=NC=CN3)C21	REAL250004949404	0	35	0.0	-46.63	276.79	-1.46	-48.09
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949405	0	34	0.0	-57.93	283.82	-2.09	-60.02
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C[NH2+]1	REAL250004949406	0	35	0.0	-60.59	295.55	-2.40	-62.99
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC1	REAL250004949407	0	34	0.0	-64.01	289.90	-2.92	-66.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC=CC1	REAL250004949408	0	32	0.0	-50.83	274.23	-2.06	-52.89
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2CC1C[NH2+]C2	REAL250004949409	0	35	0.0	-43.31	275.75	-0.86	-44.17
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]C12CC2	REAL250004949410	0	32	0.0	-60.14	278.45	-1.99	-62.13
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949411	0	37	0.0	-61.28	305.06	-1.51	-62.79
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949412	0	31	0.0	-80.50	275.97	-3.26	-83.76
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949413	0	31	0.0	-74.08	278.78	-3.21	-77.29
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NC=CN3)C[C@H]12	REAL250004949414	0	29	0.0	-77.42	263.32	-3.28	-80.70
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949415	0	31	0.0	-43.51	281.97	-1.98	-45.49
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C2	REAL250004949416	0	35	0.0	-57.81	289.00	-2.35	-60.16
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCCOC1	REAL250004949417	1	35	0.0	-52.05	290.53	-4.12	-56.17
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C=CC[NH2+]C1	REAL250004949418	0	29	0.0	-61.42	258.53	-2.58	-64.00
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004949421	1	32	0.0	-45.01	271.04	-1.94	-46.95
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949422	1	35	0.0	-49.72	292.67	-3.42	-53.14
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949423	1	35	0.0	-45.66	304.13	-3.08	-48.74
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC2CC2C1	REAL250004949424	1	35	0.0	-55.43	291.67	-1.57	-57.00
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004949425	0	31	0.0	-84.43	289.52	-4.25	-88.68
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C[NH2+]1	REAL250004949426	0	31	0.0	-61.29	269.49	-2.52	-63.81
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949427	0	38	0.0	-60.97	310.15	-1.34	-62.31
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949428	1	32	0.0	-52.64	277.80	-2.86	-55.50
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949429	1	32	0.0	-54.34	276.84	-2.59	-56.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949430	0	32	0.0	-50.33	278.24	-2.47	-52.80
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949431	0	30	0.0	-48.61	263.80	-1.90	-50.51
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949432	0	32	0.0	-50.32	278.24	-2.47	-52.79
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)CC12	REAL250004949433	0	34	0.0	-68.35	283.96	-1.82	-70.17
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949434	0	33	0.0	-46.16	280.17	-1.09	-47.25
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)[C@H]2C[C@H]21	REAL250004949435	0	31	0.0	-78.42	274.60	-2.38	-80.80
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2CCC1CC2	REAL250004949436	1	37	0.0	-55.42	295.21	-1.50	-56.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004949437	0	33	0.0	-53.35	277.15	-1.28	-54.63
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC1CC[NH2+]2	REAL250004949439	1	31	0.0	-53.22	267.50	-1.50	-54.72
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC(C1)C[NH2+]2	REAL250004949441	1	28	0.0	-53.96	253.77	-2.42	-56.38
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC(C[NH2+]1)C2	REAL250004949442	1	31	0.0	-51.85	268.73	-1.80	-53.65
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC1C[NH2+]CCC2	REAL250004949443	0	34	0.0	-73.32	285.66	-0.89	-74.21
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949444	0	37	0.0	-79.10	312.14	-1.17	-80.27
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949445	1	30	0.0	-53.66	273.46	-2.79	-56.45
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949446	0	35	0.0	-50.48	299.74	-1.69	-52.17
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004949447	0	27	0.0	-87.60	271.77	-2.73	-90.33
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949448	0	35	0.0	-50.40	299.74	-1.69	-52.09
N#CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]CC1	REAL250004949449	0	34	0.0	-71.57	297.53	-1.26	-72.83
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949450	0	33	0.0	-66.56	286.57	-1.12	-67.68
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949451	0	31	0.0	-48.35	279.80	-1.34	-49.69
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949452	0	37	0.0	-73.09	284.74	-1.08	-74.17
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949453	0	30	0.0	-64.21	259.38	-2.30	-66.51
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CCC[NH2+]CC1	REAL250004949454	0	31	0.0	-78.60	268.43	-1.28	-79.88
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949455	0	35	0.0	-56.45	286.49	-2.73	-59.18
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949456	0	36	0.0	-52.48	285.29	-2.09	-54.57
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949457	0	33	0.0	-60.66	279.64	-1.95	-62.61
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]C1	REAL250004949459	0	34	0.0	-62.80	293.66	-2.86	-65.66
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949460	1	33	0.0	-64.57	303.00	-2.05	-66.62
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949461	0	28	0.0	-84.72	258.45	-3.09	-87.81
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949463	1	30	0.0	-53.76	265.43	-2.61	-56.37
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)[NH3+]	REAL250004949464	0	35	0.0	-69.57	283.19	-1.83	-71.40
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949465	0	38	0.0	-52.03	294.77	-1.37	-53.40
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949466	1	30	0.0	-59.10	281.51	-2.83	-61.93
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949467	0	33	0.0	-75.38	279.12	-2.43	-77.81
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC12CCC[NH2+]C2	REAL250004949468	0	34	0.0	-75.80	292.13	-0.87	-76.67
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]1	REAL250004949469	1	33	0.0	-51.42	278.12	-0.97	-52.39
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949470	0	30	0.0	-67.24	268.51	-1.92	-69.16
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CO1	REAL250004949471	0	27	0.0	-83.44	263.39	-3.73	-87.17
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949473	0	33	0.0	-82.28	308.84	-1.94	-84.22
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949474	0	30	0.0	-76.56	268.85	-4.06	-80.62
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949475	0	30	0.0	-68.57	269.81	-2.82	-71.39
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)C2	REAL250004949476	0	31	0.0	-89.05	279.55	-2.36	-91.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2(CCC2)C1	REAL250004949477	1	34	0.0	-57.77	289.80	-1.76	-59.53
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949478	0	32	0.0	-87.27	291.00	-0.73	-88.00
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949479	0	38	0.0	-54.77	305.94	-1.95	-56.72
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949480	0	33	0.0	-65.34	285.34	-1.33	-66.67
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004949481	0	37	0.0	-79.23	314.09	0.03	-79.20
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949482	0	30	0.0	-77.81	268.68	-2.91	-80.72
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)C1CC[NH2+]C1	REAL250004949483	0	30	0.0	-70.17	267.95	-2.11	-72.28
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949484	0	31	0.0	-61.76	276.58	-4.69	-66.45
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949486	0	30	0.0	-45.99	259.36	-2.89	-48.88
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949487	0	33	0.0	-75.74	282.84	-2.46	-78.20
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949488	0	33	0.0	-55.59	271.98	-2.40	-57.99
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949489	0	33	0.0	-66.27	276.31	-2.65	-68.92
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949490	0	36	0.0	-51.63	289.37	-2.02	-53.65
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949491	0	33	0.0	-75.97	283.96	-2.38	-78.35
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]1	REAL250004949492	0	33	0.0	-70.02	283.22	-1.40	-71.42
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2C=CC1[NH2+]C2	REAL250004949494	0	32	0.0	-66.81	274.19	-1.36	-68.17
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC(C2CC2)[NH2+]1	REAL250004949495	1	34	0.0	-44.65	295.50	-0.52	-45.17
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[NH2+]CC12CCCC2	REAL250004949498	1	34	0.0	-56.69	288.43	-1.52	-58.21
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949499	1	34	0.0	-54.18	294.81	-2.99	-57.17
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949500	0	31	0.0	-67.78	270.07	-3.38	-71.16
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004949501	1	28	0.0	-51.21	252.80	-1.93	-53.14
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949502	0	34	0.0	-78.38	297.06	-0.75	-79.13
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004949503	0	32	0.0	-64.89	277.55	-3.60	-68.49
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCOC1	REAL250004949504	0	34	0.0	-59.70	280.79	-3.33	-63.03
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949505	0	28	0.0	-50.57	250.40	-3.64	-54.21
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC(C[NH3+])=C1	REAL250004949507	0	30	0.0	-86.44	280.98	-3.05	-89.49
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949508	0	30	0.0	-54.38	275.23	-3.61	-57.99
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949509	0	33	0.0	-60.76	296.24	-0.62	-61.38
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949510	0	34	0.0	-65.44	293.68	-0.80	-66.24
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=CO1	REAL250004949511	1	26	0.0	-65.31	254.00	-7.25	-72.56
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1(F)F	REAL250004949512	0	27	0.0	-67.19	258.99	-3.35	-70.54
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004949513	0	34	0.0	-65.30	283.94	-1.16	-66.46
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949514	0	34	0.0	-66.08	298.26	-0.92	-67.00
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949515	0	36	0.0	-75.80	290.89	-1.53	-77.33
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004949517	0	28	0.0	-49.11	246.19	-2.15	-51.26
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949518	0	33	0.0	-61.52	283.76	-1.53	-63.05
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004949519	0	33	0.0	-95.03	305.44	-3.20	-98.23
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004949520	0	31	0.0	-43.14	259.74	-0.88	-44.02
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004949521	0	31	0.0	-66.00	262.28	-1.96	-67.96
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004949522	1	31	0.0	-51.96	269.11	-1.31	-53.27
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]CC1	REAL250004949523	0	30	0.0	-72.55	262.23	-2.11	-74.66
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004949526	0	30	0.0	-92.84	280.15	-1.80	-94.64
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC[NH2+]C1	REAL250004949527	0	30	0.0	-66.50	262.11	-2.12	-68.62
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949529	1	32	0.0	-54.33	276.84	-2.59	-56.92
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949532	0	35	0.0	-50.59	295.05	-0.82	-51.41
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949534	0	35	0.0	-82.12	307.13	-1.75	-83.87
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004949536	1	30	0.0	-56.47	263.03	-3.04	-59.51
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004949537	0	33	0.0	-49.24	294.89	-0.99	-50.23
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949538	0	30	0.0	-84.25	280.16	-1.82	-86.07
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949539	0	32	0.0	-80.00	285.63	-2.53	-82.53
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949544	0	33	0.0	-71.05	279.89	-1.37	-72.42
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004949545	1	28	0.0	-46.51	252.72	-1.96	-48.47
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004949547	1	30	0.0	-53.72	263.72	-2.55	-56.27
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949548	1	32	0.0	-52.59	275.83	-2.80	-55.39
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC12CC[NH2+]CC2	REAL250004949549	0	34	0.0	-69.95	290.41	-0.82	-70.77
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949550	0	27	0.0	-72.94	258.55	-7.04	-79.98
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949551	0	32	0.0	-70.46	275.63	-4.22	-74.68
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949552	0	30	0.0	-49.64	274.68	-1.16	-50.80
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949553	0	33	0.0	-67.33	276.29	-2.61	-69.94
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949554	0	30	0.0	-59.83	274.55	-1.46	-61.29
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949556	0	32	0.0	-59.59	281.73	-1.64	-61.23
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]CC1	REAL250004949557	0	34	0.0	-61.07	281.12	-3.28	-64.35
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1CCCC[NH2+]1	REAL250004949558	1	30	0.0	-48.31	262.21	-1.85	-50.16
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949559	1	30	0.0	-56.33	283.89	-2.89	-59.22
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CCCC[NH2+]1	REAL250004949561	1	30	0.0	-48.08	262.23	-1.85	-49.93
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949562	1	30	0.0	-55.91	283.89	-2.89	-58.80
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949563	1	32	0.0	-53.50	273.28	-2.55	-56.05
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004949564	0	28	0.0	-76.66	255.97	-2.07	-78.73
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949565	0	30	0.0	-48.15	263.52	-1.84	-49.99
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949566	0	36	0.0	-74.51	302.31	-0.69	-75.20
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CCO1	REAL250004949567	0	28	0.0	-69.16	254.29	-3.29	-72.45
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949569	0	36	0.0	-77.39	302.32	-0.67	-78.06
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949570	0	34	0.0	-76.24	296.44	-1.64	-77.88
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949572	1	30	0.0	-55.06	272.83	-5.05	-60.11
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949573	1	32	0.0	-52.93	282.15	-2.57	-55.50
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949575	0	33	0.0	-73.25	279.88	-1.38	-74.63
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004949576	0	33	0.0	-54.14	293.30	-0.62	-54.76
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]CC1	REAL250004949577	0	33	0.0	-62.09	275.95	-1.71	-63.80
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]C1	REAL250004949578	0	33	0.0	-53.06	275.93	-1.47	-54.53
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]C1	REAL250004949579	0	30	0.0	-57.65	263.32	-2.32	-59.97
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]C1	REAL250004949580	0	33	0.0	-57.39	277.35	-1.11	-58.50
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949582	0	33	0.0	-83.77	282.84	-2.45	-86.22
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949583	0	33	0.0	-67.45	276.31	-2.61	-70.06
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949584	0	32	0.0	-50.01	273.39	-2.72	-52.73
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]1	REAL250004949587	1	30	0.0	-50.95	262.65	-2.12	-53.07
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949588	0	31	0.0	-48.35	271.25	-3.49	-51.84
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CS1	REAL250004949591	1	26	0.0	-86.07	266.40	-4.95	-91.02
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949592	0	32	0.0	-69.63	277.09	-2.90	-72.53
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949595	0	33	0.0	-51.99	301.48	-2.01	-54.00
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]1	REAL250004949596	1	34	0.0	-52.54	293.45	-0.61	-53.15
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCCC[NH2+]1	REAL250004949598	0	33	0.0	-46.86	273.89	-1.33	-48.19
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004949600	0	27	0.0	-85.52	263.08	-3.72	-89.24
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC(CC1)[NH2+]2	REAL250004949601	1	31	0.0	-51.19	268.76	-1.94	-53.13
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(F)CC[NH2+]C1	REAL250004949602	0	27	0.0	-63.12	249.50	-2.85	-65.97
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949603	0	32	0.0	-67.36	275.19	-4.52	-71.88
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949604	1	34	0.0	-50.36	299.09	-2.37	-52.73
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004949605	0	30	0.0	-49.10	264.05	-2.29	-51.39
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CC12CC2	REAL250004949609	0	31	0.0	-67.61	274.16	-1.74	-69.35
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949611	0	32	0.0	-76.28	267.59	-2.88	-79.16
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC12CC[NH2+]C2	REAL250004949612	0	31	0.0	-72.98	273.29	-1.45	-74.43
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CCC1(F)F	REAL250004949613	0	30	0.0	-76.40	271.30	-2.00	-78.40
O=C([N-]S(=O)(=O)C1=NNC=N1)C1([NH2+]C2CC2)CCC1	REAL250004949614	1	34	0.0	-53.00	291.43	0.26	-52.74
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004949615	0	28	0.0	-75.05	270.49	-4.61	-79.66
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949619	0	38	0.0	-51.10	285.68	-0.12	-51.22
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949621	0	34	0.0	-61.37	295.97	-3.13	-64.50
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949622	1	35	0.0	-52.32	296.03	-2.19	-54.51
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949623	0	32	0.0	-48.64	282.29	-1.28	-49.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004949625	1	30	0.0	-53.00	260.83	-1.89	-54.89
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949626	0	32	0.0	-47.60	281.39	-1.47	-49.07
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949627	1	30	0.0	-45.96	271.64	-1.51	-47.47
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949629	0	31	0.0	-76.71	274.17	-2.76	-79.47
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949630	0	33	0.0	-51.70	272.35	-1.30	-53.00
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004949631	0	29	0.0	-92.93	279.71	-5.43	-98.36
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949632	0	30	0.0	-71.85	263.65	-2.07	-73.92
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[NH2+]CCO1	REAL250004949633	0	28	0.0	-69.18	254.29	-3.29	-72.47
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004949635	0	30	0.0	-52.60	263.11	-2.92	-55.52
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C[NH2+]CCO1	REAL250004949636	0	31	0.0	-54.11	268.30	-3.65	-57.76
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949638	1	30	0.0	-51.57	272.26	-2.61	-54.18
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949639	0	33	0.0	-72.68	286.08	-1.33	-74.01
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2C[NH2+]CC2=C1	REAL250004949640	0	31	0.0	-88.26	283.24	-0.53	-88.79
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949642	1	33	0.0	-53.51	294.96	-2.01	-55.52
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[NH2+]CCO1	REAL250004949643	0	28	0.0	-69.22	254.30	-3.29	-72.51
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949644	0	35	0.0	-48.69	286.80	-2.25	-50.94
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004949645	0	33	0.0	-56.64	275.47	-1.66	-58.30
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCC1	REAL250004949646	1	30	0.0	-53.98	267.06	-2.79	-56.77
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC[NH2+]1	REAL250004949649	1	33	0.0	-53.20	274.97	-1.30	-54.50
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949651	0	30	0.0	-52.61	271.59	-1.69	-54.30
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC[NH2+]CC1	REAL250004949652	0	33	0.0	-76.09	273.47	-1.65	-77.74
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949653	1	33	0.0	-48.99	283.53	-1.31	-50.30
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC[NH2+]C1	REAL250004949654	0	33	0.0	-62.96	273.24	-1.57	-64.53
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=N1	REAL250004949655	0	29	0.0	-75.35	275.49	-3.66	-79.01
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949656	0	32	0.0	-73.17	285.88	-1.44	-74.61
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004949657	0	33	0.0	-91.03	297.83	-1.08	-92.11
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949661	1	35	0.0	-53.23	299.72	-2.05	-55.28
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949662	0	33	0.0	-62.14	278.92	-2.58	-64.72
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CCC1[NH2+]C2	REAL250004949663	0	34	0.0	-68.92	278.75	-1.24	-70.16
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949664	0	35	0.0	-48.60	286.80	-2.24	-50.84
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949665	0	36	0.0	-47.91	304.09	-0.79	-48.70
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949667	1	30	0.0	-50.62	264.83	-2.16	-52.78
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CC[NH2+]CC2)CC1	REAL250004949668	0	37	0.0	-79.61	305.27	-0.17	-79.78
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949670	1	33	0.0	-56.46	282.88	-2.37	-58.83
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949671	1	36	0.0	-55.12	291.58	-1.69	-56.81
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCOC1	REAL250004949673	1	31	0.0	-61.13	266.98	-4.51	-65.64
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949674	0	35	0.0	-49.95	291.41	-2.09	-52.04
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949675	0	36	0.0	-64.94	302.39	-0.42	-65.36
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004949676	0	33	0.0	-95.16	301.66	-1.02	-96.18
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949677	1	32	0.0	-62.89	294.61	-3.31	-66.20
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004949679	0	36	0.0	-71.14	299.97	-1.65	-72.79
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949681	0	28	0.0	-46.19	250.32	-5.45	-51.64
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C2[NH2+]CCOC21	REAL250004949682	1	29	0.0	-65.26	262.13	-3.77	-69.03
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949683	0	30	0.0	-48.84	271.19	-4.91	-53.75
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C2CCC[NH2+]C21	REAL250004949684	0	31	0.0	-65.20	270.98	-1.36	-66.56
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949685	0	32	0.0	-51.89	289.90	-3.19	-55.08
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949686	1	33	0.0	-57.34	277.20	-2.41	-59.75
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949688	0	33	0.0	-61.24	276.95	-1.95	-63.19
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949689	0	29	0.0	-50.97	270.97	-5.17	-56.14
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949690	0	36	0.0	-67.46	287.24	-1.29	-68.75
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949691	0	29	0.0	-83.19	275.17	-3.62	-86.81
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCOC1	REAL250004949693	0	34	0.0	-59.42	289.23	-3.48	-62.90
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949694	0	36	0.0	-65.36	302.39	-0.42	-65.78
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949695	1	36	0.0	-55.80	301.47	-1.92	-57.72
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)CO2	REAL250004949696	0	32	0.0	-80.72	286.53	-4.37	-85.09
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949698	0	36	0.0	-67.89	290.01	-1.90	-69.79
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCC1	REAL250004949699	0	36	0.0	-62.43	300.06	-1.41	-63.84
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004949700	0	30	0.0	-60.24	274.93	-2.06	-62.30
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949701	0	31	0.0	-80.33	274.93	-3.63	-83.96
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2C[NH2+]CCN2C=N1	REAL250004949702	0	31	0.0	-83.41	280.53	-1.52	-84.93
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CC12CCC2	REAL250004949704	0	34	0.0	-62.53	288.16	-1.30	-63.83
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949705	0	33	0.0	-65.91	286.54	-1.06	-66.97
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949706	1	32	0.0	-52.91	282.15	-2.57	-55.48
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949709	1	37	0.0	-55.99	310.88	-0.79	-56.78
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCOC1	REAL250004949710	0	34	0.0	-75.93	291.26	-4.25	-80.18
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]1	REAL250004949711	0	36	0.0	-64.00	300.54	-0.77	-64.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC(OC)C1	REAL250004949712	1	34	0.0	-50.55	295.89	-2.93	-53.48
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[C@H](O)C1	REAL250004949713	1	31	0.0	-55.25	272.17	-6.39	-61.64
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)[NH2+]C1	REAL250004949714	0	36	0.0	-46.80	296.97	-0.83	-47.63
O=C([N-]S(=O)(=O)C1=NNC=N1)C12COC(C[NH2+]1)C2	REAL250004949716	1	29	0.0	-50.44	259.38	-4.17	-54.61
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CCC12CCC2	REAL250004949717	0	37	0.0	-70.52	298.91	-0.42	-70.94
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949718	0	30	0.0	-76.26	264.56	-3.10	-79.36
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CCC[NH2+]C1	REAL250004949720	0	28	0.0	-70.90	253.54	-2.06	-72.96
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CC2=CNN=C21	REAL250004949721	0	31	0.0	-74.77	279.50	-3.52	-78.29
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949722	0	34	0.0	-86.19	282.27	-1.93	-88.12
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1CCC[NH2+]C1	REAL250004949723	0	30	0.0	-67.06	262.10	-2.12	-69.18
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)SC=C1	REAL250004949724	0	27	0.0	-54.66	265.12	-2.80	-57.46
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949725	0	31	0.0	-75.46	279.69	-2.35	-77.81
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004949726	0	34	0.0	-70.12	293.04	-0.84	-70.96
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC(C[NH2+]1)CCC2	REAL250004949727	1	34	0.0	-49.89	279.67	-1.23	-51.12
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949729	0	34	0.0	-76.71	293.57	-2.20	-78.91
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CO1	REAL250004949730	0	27	0.0	-60.91	259.49	-3.79	-64.70
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949731	0	37	0.0	-46.93	310.92	-0.05	-46.98
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004949732	1	34	0.0	-47.89	286.35	-0.88	-48.77
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949733	0	33	0.0	-54.31	276.76	-1.56	-55.87
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949734	0	36	0.0	-78.75	294.03	-1.55	-80.30
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949735	0	34	0.0	-46.78	295.53	-0.55	-47.33
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC(F)(F)C1	REAL250004949737	1	30	0.0	-59.98	274.14	-2.50	-62.48
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC[NH2+]CC1	REAL250004949739	0	37	0.0	-71.81	306.88	-0.49	-72.30
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949741	1	34	0.0	-55.45	291.65	-3.89	-59.34
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949742	0	33	0.0	-51.70	272.37	-1.30	-53.00
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCSC1	REAL250004949743	0	31	0.0	-47.99	277.27	-2.51	-50.50
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949744	0	33	0.0	-66.65	282.94	-1.53	-68.18
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949745	0	27	0.0	-80.97	265.67	-3.52	-84.49
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004949746	0	30	0.0	-49.27	268.24	-2.50	-51.77
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004949747	0	30	0.0	-49.32	268.23	-2.50	-51.82
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949748	0	30	0.0	-49.04	270.26	-1.70	-50.74
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C[NH2+]C1	REAL250004949749	0	31	0.0	-67.28	276.89	-2.12	-69.40
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949750	0	36	0.0	-67.61	297.57	-1.10	-68.71
C=CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]CC1	REAL250004949751	0	37	0.0	-73.83	297.68	-0.81	-74.64
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CCCC2)C[NH2+]1	REAL250004949752	1	37	0.0	-49.76	305.03	-0.49	-50.25
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C[NH2+]1	REAL250004949753	0	33	0.0	-52.61	276.92	-1.43	-54.04
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004949754	1	37	0.0	-54.08	293.65	-0.10	-54.18
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC2(CCC2)C[NH2+]1	REAL250004949755	0	37	0.0	-46.91	306.91	-0.20	-47.11
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC=C1	REAL250004949756	0	27	0.0	-58.46	257.83	-3.85	-62.31
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004949757	0	37	0.0	-61.41	315.15	-0.07	-61.48
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC2CCC1C2	REAL250004949758	1	37	0.0	-54.74	300.32	-0.99	-55.73
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)[NH2+]C1	REAL250004949759	1	33	0.0	-47.41	283.51	-1.34	-48.75
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949760	0	29	0.0	-59.30	275.36	-3.90	-63.20
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949761	1	32	0.0	-52.81	268.54	-2.95	-55.76
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CCC2)C[NH2+]1	REAL250004949762	1	34	0.0	-48.62	291.21	-0.95	-49.57
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(CF)CC[NH2+]C1	REAL250004949763	0	30	0.0	-63.50	267.02	-2.06	-65.56
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)[NH2+]C1	REAL250004949764	1	33	0.0	-53.41	276.00	-1.52	-54.93
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949765	0	37	0.0	-57.34	298.44	-0.58	-57.92
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC(C(F)F)C1	REAL250004949766	1	30	0.0	-54.40	276.33	-2.75	-57.15
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949767	0	30	0.0	-73.89	275.89	-4.71	-78.60
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[NH2+]CCC12CC2	REAL250004949768	1	31	0.0	-51.62	272.11	-1.28	-52.90
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2=CC[NH2+]CC2)CC1	REAL250004949769	0	35	0.0	-78.33	304.25	-0.19	-78.52
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949770	0	36	0.0	-87.68	301.11	-1.70	-89.38
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCCCC1	REAL250004949771	1	36	0.0	-57.49	277.71	-1.63	-59.12
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004949772	1	34	0.0	-51.52	282.25	-1.17	-52.69
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949774	0	31	0.0	-74.58	279.52	-2.39	-76.97
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949775	0	30	0.0	-72.94	271.58	-2.90	-75.84
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949776	0	33	0.0	-79.28	290.47	-2.13	-81.41
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]CC1	REAL250004949777	0	35	0.0	-64.40	297.63	-0.16	-64.56
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949778	0	30	0.0	-80.70	268.72	-2.96	-83.66
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004949779	0	30	0.0	-60.68	262.92	-3.11	-63.79
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949781	0	37	0.0	-66.38	311.72	-0.11	-66.49
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC12CCC2	REAL250004949782	0	34	0.0	-60.75	299.93	-1.70	-62.45
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)[NH2+]1	REAL250004949783	1	33	0.0	-45.45	283.21	-1.15	-46.60
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949784	0	34	0.0	-46.63	278.50	-1.34	-47.97
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC1CC[NH2+]CC2	REAL250004949785	0	34	0.0	-73.53	285.82	-0.84	-74.37
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(C1)CCC[NH2+]2	REAL250004949787	0	34	0.0	-70.16	286.97	-1.23	-71.39
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949788	0	32	0.0	-70.46	279.06	-2.56	-73.02
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949789	0	30	0.0	-70.42	269.54	-2.66	-73.08
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC2CC21	REAL250004949790	1	34	0.0	-55.50	282.48	-1.82	-57.32
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004949791	0	33	0.0	-84.09	302.53	-1.22	-85.31
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949792	0	33	0.0	-75.74	282.84	-2.46	-78.20
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]C1	REAL250004949795	0	33	0.0	-62.91	282.50	-1.58	-64.49
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949796	1	33	0.0	-49.45	284.49	-1.67	-51.12
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949797	1	33	0.0	-48.87	284.62	-1.59	-50.46
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCO1	REAL250004949798	0	31	0.0	-53.97	271.61	-4.28	-58.25
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC=CC1	REAL250004949799	1	28	0.0	-54.89	254.98	-3.10	-57.99
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NOC2=C1C[NH2+]CC2	REAL250004949800	0	30	0.0	-78.22	276.37	-2.37	-80.59
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949801	0	26	0.0	-73.15	249.11	-4.07	-77.22
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949802	0	35	0.0	-64.80	291.82	-1.75	-66.55
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCC[NH2+]1	REAL250004949803	0	36	0.0	-65.65	294.10	-0.81	-66.46
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CCC2)CC[NH2+]1	REAL250004949804	1	37	0.0	-48.75	307.30	-0.22	-48.97
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCC1	REAL250004949805	1	33	0.0	-56.83	277.84	-2.06	-58.89
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949806	1	36	0.0	-57.08	301.67	-1.64	-58.72
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC2(CCC2)C1	REAL250004949807	1	37	0.0	-54.78	315.84	-0.93	-55.71
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949808	0	37	0.0	-74.80	300.49	-1.59	-76.39
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2(CCC2)C1	REAL250004949810	0	37	0.0	-63.58	312.51	-1.31	-64.89
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(CF)CC[NH2+]CC1	REAL250004949811	0	33	0.0	-56.17	280.74	-1.64	-57.81
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(CC1)CC2	REAL250004949812	0	37	0.0	-89.15	302.79	-1.76	-90.91
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[NH2+]CCC12CCC2	REAL250004949814	1	34	0.0	-52.49	287.29	-1.09	-53.58
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[C@@H]([NH3+])C1	REAL250004949815	0	33	0.0	-72.24	282.77	-2.58	-74.82
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004949816	0	35	0.0	-76.88	290.10	-0.45	-77.33
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949817	1	36	0.0	-55.13	314.95	-3.33	-58.46
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949818	1	33	0.0	-55.16	294.68	-4.09	-59.25
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949819	1	33	0.0	-49.45	284.50	-1.65	-51.10
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CO1	REAL250004949820	0	31	0.0	-73.67	276.43	-4.68	-78.35
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949821	0	30	0.0	-60.18	277.36	-1.62	-61.80
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949822	0	33	0.0	-73.26	279.88	-1.38	-74.64
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949823	1	35	0.0	-50.53	288.31	-2.13	-52.66
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC(F)(F)CC[NH2+]1	REAL250004949825	1	30	0.0	-51.42	274.14	-1.80	-53.22
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2CCC1C2	REAL250004949826	0	37	0.0	-59.77	297.28	-1.71	-61.48
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949827	0	33	0.0	-75.76	282.83	-2.46	-78.22
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949828	0	34	0.0	-83.60	293.45	-4.18	-87.78
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CC12CCCC2	REAL250004949829	0	37	0.0	-69.34	300.53	-0.85	-70.19
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)C1CC[NH2+]CC1	REAL250004949831	0	33	0.0	-69.78	284.00	-1.35	-71.13
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949832	0	36	0.0	-84.05	292.97	-2.00	-86.05
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949834	0	29	0.0	-90.40	276.08	-3.73	-94.13
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949835	0	37	0.0	-62.66	288.89	-1.23	-63.89
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NO1	REAL250004949836	1	26	0.0	-89.91	257.58	-4.49	-94.40
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C[C@@H]2CC[C@@H](C2)C1	REAL250004949837	1	37	0.0	-49.73	293.03	-1.15	-50.88
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949838	0	30	0.0	-64.47	262.34	-2.90	-67.37
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949839	0	36	0.0	-57.30	298.67	-1.55	-58.85
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CC2)CC[NH2+]C1	REAL250004949840	0	34	0.0	-63.82	285.23	-0.75	-64.57
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949841	0	34	0.0	-86.34	294.80	-3.09	-89.43
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949842	0	34	0.0	-51.18	274.75	-1.77	-52.95
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(C1)CC[NH2+]CC2	REAL250004949843	0	37	0.0	-81.30	306.95	-0.39	-81.69
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[NH2+]CCC1C1CC1	REAL250004949844	1	34	0.0	-53.91	291.44	-0.76	-54.67
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C[C@@H]12	REAL250004949846	0	28	0.0	-75.15	259.78	-2.99	-78.14
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2CCC(C2)C1	REAL250004949847	1	37	0.0	-59.18	282.08	-1.69	-60.87
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]C1	REAL250004949848	1	31	0.0	-63.19	278.01	-2.21	-65.40
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004949849	0	33	0.0	-75.31	300.66	-2.84	-78.15
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949850	0	34	0.0	-53.87	288.38	-3.15	-57.02
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CO1	REAL250004949851	0	34	0.0	-78.87	295.62	-3.96	-82.83
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949852	0	35	0.0	-50.32	295.40	-1.96	-52.28
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004949853	0	31	0.0	-54.30	268.56	-2.75	-57.05
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NN1	REAL250004949854	0	27	0.0	-92.16	261.73	-5.60	-97.76
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949854	1	27	0.0	-75.35	261.83	-5.61	-80.96
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949855	0	33	0.0	-46.09	280.17	-1.09	-47.18
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004949856	0	34	0.0	-75.30	285.82	-1.26	-76.56
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949857	0	32	0.0	-48.66	270.49	-2.61	-51.27
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949858	0	32	0.0	-48.72	270.90	-2.63	-51.35
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949859	0	33	0.0	-46.17	280.20	-1.09	-47.26
CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)[NH2+]C2	REAL250004949860	1	31	0.0	-52.69	275.74	-2.00	-54.69
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949862	0	35	0.0	-51.79	295.27	-2.12	-53.91
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949863	0	33	0.0	-73.27	279.88	-1.38	-74.65
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CCC2)CC[NH2+]C1	REAL250004949864	0	37	0.0	-59.98	300.89	-0.23	-60.21
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C[NH2+]C2	REAL250004949865	0	31	0.0	-72.24	272.73	-1.58	-73.82
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC[NH2+]C1	REAL250004949866	0	34	0.0	-65.04	293.09	-1.24	-66.28
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]C1	REAL250004949867	0	36	0.0	-52.20	288.06	-0.27	-52.47
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CCC[NH2+]2)CC1	REAL250004949868	0	34	0.0	-67.92	289.75	-0.29	-68.21
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949869	0	31	0.0	-53.13	263.19	-4.69	-57.82
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949870	0	30	0.0	-62.29	263.68	-3.13	-65.42
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]C1	REAL250004949871	0	36	0.0	-75.56	294.70	-1.34	-76.90
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC=CCC1	REAL250004949872	1	34	0.0	-54.92	289.03	-1.40	-56.32
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCSCC1	REAL250004949873	1	31	0.0	-53.41	269.26	-1.43	-54.84
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)OC2	REAL250004949874	0	29	0.0	-81.74	265.72	-5.29	-87.03
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(C1)CC[NH2+]C2	REAL250004949877	0	34	0.0	-71.82	284.94	-1.16	-72.98
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004949878	0	37	0.0	-70.13	297.83	-0.44	-70.57
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004949879	1	26	0.0	-83.22	266.84	-4.69	-87.91
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949880	0	30	0.0	-75.56	279.62	-3.75	-79.31
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949881	0	38	0.0	-73.54	306.48	-1.84	-75.38
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(C1)CCC[NH2+]C2	REAL250004949884	0	37	0.0	-73.37	306.83	-0.40	-73.77
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]C1	REAL250004949885	0	33	0.0	-62.42	278.26	-1.74	-64.16
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC1C1CCC[NH2+]C1	REAL250004949886	0	37	0.0	-79.82	314.14	0.02	-79.80
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949887	0	29	0.0	-66.56	264.98	-3.56	-70.12
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NO1	REAL250004949888	0	29	0.0	-93.37	279.09	-3.73	-97.10
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949889	0	30	0.0	-52.34	263.02	-2.11	-54.45
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CN=C1	REAL250004949890	0	32	0.0	-50.91	289.80	-2.78	-53.69
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949891	0	31	0.0	-64.68	270.15	-2.77	-67.45
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004949892	0	31	0.0	-78.39	269.28	-1.74	-80.13
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CO1	REAL250004949893	0	31	0.0	-76.36	275.85	-4.73	-81.09
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC([NH3+])CCO1	REAL250004949894	0	34	0.0	-80.40	287.71	-4.30	-84.70
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C[C@H]12	REAL250004949895	0	34	0.0	-80.51	283.78	-1.83	-82.34
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC[NH2+]CCC1	REAL250004949896	0	31	0.0	-76.29	268.36	-1.43	-77.72
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]C12CCC2	REAL250004949897	0	34	0.0	-64.44	285.28	-1.18	-65.62
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC([NH3+])C1	REAL250004949898	0	30	0.0	-73.59	266.72	-3.16	-76.75
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949899	0	31	0.0	-76.55	276.49	-2.24	-78.79
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004949900	0	32	0.0	-57.41	273.28	-3.81	-61.22
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004949901	0	34	0.0	-69.54	289.30	-1.99	-71.53
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C21	REAL250004949903	0	34	0.0	-49.49	271.97	-1.15	-50.64
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949904	0	33	0.0	-62.19	279.02	-1.77	-63.96
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C[NH2+]1	REAL250004949905	0	34	0.0	-64.69	290.73	-2.09	-66.78
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004949906	0	33	0.0	-71.09	287.27	-2.52	-73.61
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC=CC1	REAL250004949907	0	31	0.0	-55.60	269.41	-1.75	-57.35
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CC1C[NH2+]C2	REAL250004949908	0	34	0.0	-43.07	270.94	-0.54	-43.61
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]C12CC2	REAL250004949909	0	31	0.0	-63.43	274.08	-1.70	-65.13
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949910	0	36	0.0	-66.20	300.25	-1.19	-67.39
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949911	0	30	0.0	-82.66	270.84	-2.93	-85.59
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949912	0	30	0.0	-76.36	273.96	-2.89	-79.25
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C[C@H]12	REAL250004949913	0	28	0.0	-82.78	258.51	-2.96	-85.74
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949914	0	30	0.0	-46.34	277.15	-1.67	-48.01
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C2	REAL250004949915	0	34	0.0	-60.89	284.32	-2.01	-62.90
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCOC1	REAL250004949916	1	34	0.0	-56.73	285.71	-3.80	-60.53
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C=CC[NH2+]C1	REAL250004949917	0	28	0.0	-66.11	253.74	-2.26	-68.37
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004949920	1	31	0.0	-48.92	266.22	-1.62	-50.54
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949921	1	34	0.0	-51.08	295.39	-2.92	-54.00
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949922	1	34	0.0	-49.27	299.30	-2.77	-52.04
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC2CC2C1	REAL250004949923	1	34	0.0	-57.74	287.19	-1.27	-59.01
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004949924	0	30	0.0	-88.28	284.70	-3.93	-92.21
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C[NH2+]1	REAL250004949925	0	30	0.0	-64.34	264.68	-2.21	-66.55
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004949926	1	37	0.0	-54.51	316.07	-1.95	-56.46
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004949927	0	37	0.0	-51.77	317.06	-0.65	-52.42
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004949928	1	37	0.0	-56.65	313.19	-2.15	-58.80
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004949929	1	37	0.0	-55.91	315.65	-1.92	-57.83
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949930	0	29	0.0	-70.70	283.43	-2.99	-73.69
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CC1	REAL250004949931	0	27	0.0	-50.53	277.63	-3.11	-53.64
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949932	0	29	0.0	-64.75	281.77	-3.09	-67.84
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949933	0	27	0.0	-58.11	274.39	-2.98	-61.09
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CCC[NH2+]1	REAL250004949934	0	27	0.0	-40.66	270.43	-2.21	-42.87
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949935	0	26	0.0	-68.64	269.75	-3.64	-72.28
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949936	1	23	0.0	-50.79	247.43	-4.38	-55.17
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949937	1	29	0.0	-50.17	282.38	-2.70	-52.87
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949938	0	29	0.0	-73.23	291.25	-2.85	-76.08
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949939	1	26	0.0	-46.17	266.02	-3.63	-49.80
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949941	0	23	0.0	-47.85	248.44	-3.10	-50.95
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949943	0	26	0.0	-59.23	270.00	-2.55	-61.78
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949944	0	26	0.0	-46.65	265.41	-3.57	-50.22
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CC[NH2+]C1	REAL250004949945	0	27	0.0	-55.58	271.00	-2.37	-57.95
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949946	0	29	0.0	-44.43	287.29	-1.73	-46.16
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949947	0	27	0.0	-40.58	279.86	-1.53	-42.11
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949948	1	23	0.0	-46.80	247.57	-4.44	-51.24
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949949	0	26	0.0	-43.20	265.07	-2.58	-45.78
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949950	1	29	0.0	-45.56	281.22	-3.02	-48.58
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)[C@@H]1CCC[NH2+]1	REAL250004949951	0	27	0.0	-41.43	271.61	-2.27	-43.70
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949952	1	23	0.0	-47.20	247.18	-4.38	-51.58
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949953	1	29	0.0	-46.71	282.13	-2.71	-49.42
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949954	0	26	0.0	-46.44	270.12	-2.25	-48.69
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)C1	REAL250004949955	0	27	0.0	-64.13	274.64	-3.22	-67.35
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949956	1	29	0.0	-49.20	287.76	-2.88	-52.08
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949957	0	26	0.0	-46.56	265.32	-2.58	-49.14
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949958	0	26	0.0	-64.90	265.65	-3.74	-68.64
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949959	0	26	0.0	-45.16	265.16	-3.56	-48.72
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949960	0	26	0.0	-43.58	265.16	-3.56	-47.14
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CCC1	REAL250004949961	1	27	0.0	-45.28	272.00	-3.10	-48.38
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949962	0	27	0.0	-64.08	282.05	-3.95	-68.03
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949963	0	29	0.0	-68.59	287.72	-2.90	-71.49
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949964	0	29	0.0	-44.69	280.61	-2.95	-47.64
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949965	1	26	0.0	-45.16	266.02	-3.63	-48.79
CC1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)C[NH2+]C1	REAL250004949967	0	27	0.0	-52.64	273.02	-2.69	-55.33
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949968	0	27	0.0	-63.18	276.54	-4.14	-67.32
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949969	0	25	0.0	-48.69	275.87	-1.75	-50.44
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949970	0	29	0.0	-44.83	287.01	-1.75	-46.58
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949971	0	29	0.0	-59.89	287.39	-1.86	-61.75
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949972	0	29	0.0	-47.63	281.58	-1.89	-49.52
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)C1	REAL250004949973	0	27	0.0	-63.09	274.01	-3.25	-66.34
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949974	0	29	0.0	-65.91	281.94	-3.11	-69.02
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CC1	REAL250004949975	1	27	0.0	-48.17	273.57	-2.91	-51.08
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949976	0	29	0.0	-70.27	286.93	-3.11	-73.38
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949977	0	26	0.0	-42.96	265.08	-2.58	-45.54
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CC1	REAL250004949978	0	27	0.0	-43.99	275.94	-1.66	-45.65
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1=CC[NH2+]C1	REAL250004949979	0	25	0.0	-64.79	265.23	-2.52	-67.31
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949980	1	27	0.0	-47.25	280.58	-3.13	-50.38
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949983	0	29	0.0	-56.87	291.68	-1.70	-58.57
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949989	0	29	0.0	-44.05	283.61	-2.75	-46.80
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949990	0	29	0.0	-42.41	283.61	-2.75	-45.16
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949992	1	29	0.0	-45.44	287.52	-2.87	-48.31
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949993	0	24	0.0	-61.19	258.62	-3.67	-64.86
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004949994	0	29	0.0	-67.54	283.51	-2.79	-70.33
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CC1	REAL250004949995	0	27	0.0	-46.82	277.97	-2.91	-49.73
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004949996	0	29	0.0	-42.65	278.52	-2.74	-45.39
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004949997	0	27	0.0	-55.51	274.74	-2.78	-58.29
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CCC[NH2+]1	REAL250004949998	0	27	0.0	-43.07	270.51	-2.02	-45.09
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004949999	0	26	0.0	-65.50	269.83	-3.44	-68.94
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950000	1	23	0.0	-47.53	247.51	-4.19	-51.72
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950001	1	29	0.0	-46.87	282.46	-2.50	-49.37
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950002	0	29	0.0	-70.09	291.33	-2.65	-72.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950003	1	26	0.0	-42.64	266.36	-3.44	-46.08
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950005	0	23	0.0	-44.65	248.52	-2.90	-47.55
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950007	0	26	0.0	-56.00	270.08	-2.36	-58.36
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950008	0	26	0.0	-43.86	265.49	-3.37	-47.23
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CC[NH2+]C1	REAL250004950009	0	27	0.0	-55.44	270.82	-2.17	-57.61
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950010	0	29	0.0	-41.18	287.37	-1.54	-42.72
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950011	0	27	0.0	-38.34	279.94	-1.33	-39.67
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950012	1	23	0.0	-44.81	247.26	-4.18	-48.99
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950013	0	26	0.0	-40.99	265.16	-2.39	-43.38
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950014	1	29	0.0	-43.11	282.47	-2.49	-45.60
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)[C@@H]1CCC[NH2+]1	REAL250004950015	0	27	0.0	-40.54	271.69	-2.06	-42.60
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950016	1	23	0.0	-44.15	247.91	-4.25	-48.40
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950017	1	29	0.0	-43.12	282.48	-2.50	-45.62
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950018	0	26	0.0	-43.21	270.21	-2.05	-45.26
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)C1	REAL250004950019	0	27	0.0	-64.12	274.45	-3.01	-67.13
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950020	1	29	0.0	-46.17	287.85	-2.68	-48.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950021	0	26	0.0	-43.39	265.41	-2.38	-45.77
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950022	0	26	0.0	-61.77	265.73	-3.54	-65.31
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950023	0	26	0.0	-42.69	265.24	-3.36	-46.05
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950024	0	26	0.0	-41.69	265.24	-3.36	-45.05
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CCC1	REAL250004950025	1	27	0.0	-51.44	272.06	-2.91	-54.35
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950026	0	27	0.0	-61.13	282.14	-3.75	-64.88
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950027	0	29	0.0	-65.04	287.81	-2.71	-67.75
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950028	0	29	0.0	-60.42	280.40	-3.06	-63.48
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950029	1	26	0.0	-43.27	266.10	-3.44	-46.71
CC1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)C[NH2+]C1	REAL250004950031	0	27	0.0	-55.91	273.08	-2.50	-58.41
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950032	0	27	0.0	-58.39	280.78	-4.00	-62.39
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950033	0	25	0.0	-45.37	275.96	-1.56	-46.93
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950034	0	29	0.0	-41.59	287.09	-1.55	-43.14
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950035	0	29	0.0	-56.65	287.47	-1.66	-58.31
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950036	0	29	0.0	-44.40	281.66	-1.69	-46.09
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)C1	REAL250004950037	0	27	0.0	-61.97	273.83	-3.04	-65.01
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950038	0	29	0.0	-62.76	282.02	-2.92	-65.68
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CC1	REAL250004950039	1	27	0.0	-43.23	277.05	-2.54	-45.77
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950040	0	29	0.0	-67.16	287.01	-2.91	-70.07
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950041	0	26	0.0	-40.01	265.42	-2.38	-42.39
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CC1	REAL250004950042	0	27	0.0	-45.46	275.76	-1.46	-46.92
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1=CC[NH2+]C1	REAL250004950043	0	25	0.0	-65.88	265.54	-2.31	-68.19
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950044	1	27	0.0	-43.93	280.66	-2.93	-46.86
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950047	0	29	0.0	-53.67	291.76	-1.51	-55.18
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950053	0	29	0.0	-41.56	283.69	-2.56	-44.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950054	0	29	0.0	-40.56	283.69	-2.56	-43.12
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950056	1	29	0.0	-43.01	287.86	-2.67	-45.68
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950057	0	24	0.0	-61.13	258.44	-3.47	-64.60
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950058	0	32	0.0	-63.46	291.27	-1.66	-65.12
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004950059	0	30	0.0	-45.37	285.72	-1.80	-47.17
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950060	0	32	0.0	-57.38	286.55	-1.92	-59.30
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950061	0	30	0.0	-53.53	282.48	-1.67	-55.20
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CCC[NH2+]1	REAL250004950062	0	30	0.0	-38.38	278.28	-0.89	-39.27
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950063	0	29	0.0	-61.63	277.59	-2.31	-63.94
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950064	1	26	0.0	-42.82	255.27	-3.07	-45.89
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950065	1	32	0.0	-41.81	290.23	-1.39	-43.20
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950066	0	32	0.0	-66.49	299.09	-1.52	-68.01
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950067	1	29	0.0	-41.53	274.10	-2.32	-43.85
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950069	0	26	0.0	-40.18	256.28	-1.78	-41.96
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950071	0	29	0.0	-51.47	277.84	-1.23	-52.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950072	0	29	0.0	-40.21	273.25	-2.25	-42.46
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC[NH2+]C1	REAL250004950073	0	30	0.0	-53.00	278.85	-1.04	-54.04
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950074	0	32	0.0	-36.58	295.13	-0.42	-37.00
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950075	0	30	0.0	-36.51	287.95	-0.22	-36.73
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950076	1	26	0.0	-42.99	255.65	-3.13	-46.12
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950077	0	29	0.0	-38.94	273.17	-1.27	-40.21
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950078	1	32	0.0	-41.82	290.22	-1.39	-43.21
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)[C@@H]1CCC[NH2+]1	REAL250004950079	0	30	0.0	-39.34	279.43	-0.95	-40.29
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950080	1	26	0.0	-42.83	255.27	-3.07	-45.90
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950081	1	32	0.0	-42.10	288.91	-1.72	-43.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950082	0	29	0.0	-38.49	277.96	-0.92	-39.41
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)C1	REAL250004950083	0	30	0.0	-61.44	282.40	-1.90	-63.34
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950084	1	32	0.0	-41.96	295.61	-1.56	-43.52
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950085	0	29	0.0	-38.94	273.17	-1.27	-40.21
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950086	0	29	0.0	-57.38	273.49	-2.42	-59.80
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950087	0	29	0.0	-40.20	273.24	-2.25	-42.45
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950088	0	29	0.0	-40.22	273.25	-2.25	-42.47
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CCC1	REAL250004950089	1	30	0.0	-45.36	279.84	-1.78	-47.14
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950090	0	30	0.0	-57.85	289.90	-2.63	-60.48
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950091	0	32	0.0	-60.15	295.57	-1.58	-61.73
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950092	0	32	0.0	-55.41	288.16	-1.93	-57.34
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950093	1	29	0.0	-41.47	274.11	-2.32	-43.79
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)C[NH2+]C1	REAL250004950095	0	30	0.0	-50.65	280.86	-1.37	-52.02
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950096	0	30	0.0	-57.61	288.52	-2.89	-60.50
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950097	0	28	0.0	-40.38	283.71	-0.43	-40.81
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950098	0	32	0.0	-37.09	294.85	-0.44	-37.53
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950099	0	32	0.0	-52.36	295.23	-0.55	-52.91
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950100	0	32	0.0	-38.30	292.02	-0.54	-38.84
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)C1	REAL250004950101	0	30	0.0	-60.27	281.84	-1.93	-62.20
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950102	0	32	0.0	-58.40	289.78	-1.80	-60.20
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC1	REAL250004950103	1	30	0.0	-44.47	281.65	-1.60	-46.07
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950104	0	32	0.0	-63.26	294.77	-1.80	-65.06
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950105	0	29	0.0	-38.90	273.16	-1.26	-40.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004950106	0	30	0.0	-43.90	286.07	-0.78	-44.68
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=CC[NH2+]C1	REAL250004950107	0	28	0.0	-60.34	273.29	-1.18	-61.52
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950108	1	30	0.0	-41.67	287.35	-1.78	-43.45
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950111	0	32	0.0	-49.37	299.52	-0.38	-49.75
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950112	0	29	0.0	-61.88	284.06	-2.27	-64.15
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950118	0	32	0.0	-39.20	291.69	-1.44	-40.64
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950119	0	32	0.0	-39.23	291.70	-1.44	-40.67
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950121	1	32	0.0	-41.96	295.61	-1.56	-43.52
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950122	0	27	0.0	-58.92	266.45	-2.35	-61.27
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950123	0	39	0.0	-56.27	318.71	-0.59	-56.86
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950124	1	33	0.0	-47.25	282.89	-1.62	-48.87
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950125	1	33	0.0	-45.79	283.54	-1.86	-47.65
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950126	0	33	0.0	-43.91	283.97	-1.48	-45.39
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950127	0	31	0.0	-42.13	269.50	-0.90	-43.03
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950128	0	33	0.0	-43.40	283.97	-1.48	-44.88
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)CC12	REAL250004950129	0	35	0.0	-77.63	292.88	-0.97	-78.60
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950130	0	34	0.0	-39.81	285.91	-0.10	-39.91
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)[C@H]2C[C@H]21	REAL250004950131	0	32	0.0	-72.93	280.34	-1.39	-74.32
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2CCC1CC2	REAL250004950132	1	38	0.0	-49.55	300.98	-0.50	-50.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004950133	0	34	0.0	-47.52	284.38	-0.25	-47.77
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC1CC[NH2+]2	REAL250004950135	0	32	0.0	-47.33	273.23	-0.51	-47.84
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC(C1)C[NH2+]2	REAL250004950137	0	29	0.0	-48.07	259.49	-1.42	-49.49
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC(C[NH2+]1)C2	REAL250004950138	0	32	0.0	-46.26	274.21	-0.79	-47.05
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC1C[NH2+]CCC2	REAL250004950139	0	35	0.0	-66.87	288.99	0.49	-66.38
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950140	0	38	0.0	-75.41	317.86	-0.17	-75.58
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950141	1	31	0.0	-47.19	279.19	-1.79	-48.98
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950142	0	36	0.0	-43.97	305.47	-0.70	-44.67
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004950143	0	28	0.0	-81.27	277.50	-1.74	-83.01
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950144	0	36	0.0	-43.45	305.47	-0.70	-44.15
N#CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]CC1	REAL250004950145	0	35	0.0	-64.39	303.26	-0.27	-64.66
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950146	0	34	0.0	-60.14	292.30	-0.12	-60.26
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950147	0	32	0.0	-41.46	285.53	-0.35	-41.81
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=COC=C1	REAL250004950148	0	38	0.0	-66.35	290.43	-0.09	-66.44
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950149	0	31	0.0	-57.09	265.19	-1.32	-58.41
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CCC[NH2+]CC1	REAL250004950150	0	32	0.0	-72.76	274.18	-0.28	-73.04
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950151	0	36	0.0	-67.73	292.42	-1.68	-69.41
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950152	0	37	0.0	-43.57	292.87	-0.96	-44.53
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950153	0	34	0.0	-59.93	285.19	-0.96	-60.89
COCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]C1	REAL250004950155	0	35	0.0	-56.84	299.39	-1.87	-58.71
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950156	1	34	0.0	-57.54	308.73	-1.06	-58.60
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950157	0	29	0.0	-78.72	264.18	-2.09	-80.81
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950159	0	31	0.0	-43.79	269.68	-1.53	-45.32
CC(C)C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)[NH3+]	REAL250004950160	0	36	0.0	-43.40	289.34	-0.59	-43.99
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950161	0	39	0.0	-44.52	299.12	-0.37	-44.89
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950162	1	31	0.0	-52.60	287.24	-1.84	-54.44
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950163	0	34	0.0	-68.96	284.85	-1.44	-70.40
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC12CCC[NH2+]C2	REAL250004950164	0	35	0.0	-69.90	297.84	0.13	-69.77
CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]1	REAL250004950165	0	34	0.0	-45.31	283.85	0.03	-45.28
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950166	0	31	0.0	-60.48	274.25	-0.93	-61.41
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CO1	REAL250004950167	0	28	0.0	-77.14	269.12	-2.74	-79.88
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950169	0	34	0.0	-76.08	314.57	-0.95	-77.03
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950170	0	31	0.0	-58.47	273.16	-3.03	-61.50
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950171	0	31	0.0	-62.05	274.99	-1.82	-63.87
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)C2	REAL250004950172	0	32	0.0	-82.90	285.28	-1.38	-84.28
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2(CCC2)C1	REAL250004950173	1	35	0.0	-51.67	294.48	-0.77	-52.44
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950174	0	33	0.0	-81.80	296.72	0.27	-81.53
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950175	0	39	0.0	-51.00	311.58	-0.93	-51.93
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950176	0	34	0.0	-57.90	285.64	-0.40	-58.30
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004950177	0	38	0.0	-73.20	319.83	1.03	-72.17
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950178	0	31	0.0	-71.64	274.42	-1.92	-73.56
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)C1CC[NH2+]C1	REAL250004950179	0	31	0.0	-63.58	273.69	-1.11	-64.69
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950180	0	32	0.0	-56.79	281.66	-3.80	-60.59
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950182	0	31	0.0	-41.53	265.03	-1.88	-43.41
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950183	0	34	0.0	-69.06	288.57	-1.47	-70.53
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950184	0	34	0.0	-48.77	277.71	-1.40	-50.17
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950185	0	34	0.0	-59.12	282.04	-1.65	-60.77
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950186	0	37	0.0	-47.42	294.78	-0.93	-48.35
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950187	0	34	0.0	-69.80	289.50	-1.38	-71.18
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]1	REAL250004950188	0	34	0.0	-63.81	288.95	-0.40	-64.21
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2C=CC1[NH2+]C2	REAL250004950190	0	33	0.0	-59.94	279.41	-0.34	-60.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC(C2CC2)[NH2+]1	REAL250004950191	0	35	0.0	-38.64	301.06	0.47	-38.17
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]CC12CCCC2	REAL250004950194	0	35	0.0	-49.39	294.16	-0.53	-49.92
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950195	0	35	0.0	-50.88	300.92	-2.10	-52.98
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950196	0	32	0.0	-64.34	275.78	-2.39	-66.73
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004950197	0	29	0.0	-45.19	254.87	-1.25	-46.44
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950198	0	35	0.0	-71.93	302.79	0.23	-71.70
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004950199	0	33	0.0	-57.66	283.22	-2.58	-60.24
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCOC1	REAL250004950200	0	35	0.0	-55.66	286.49	-2.35	-58.01
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950201	0	29	0.0	-47.45	256.14	-2.64	-50.09
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC(C[NH3+])=C1	REAL250004950203	0	31	0.0	-80.16	286.71	-2.05	-82.21
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950204	0	31	0.0	-47.49	280.97	-2.61	-50.10
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950205	0	34	0.0	-54.19	301.97	0.38	-53.81
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=COC=C1	REAL250004950206	0	35	0.0	-59.48	299.96	0.14	-59.34
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=CO1	REAL250004950207	1	27	0.0	-58.13	259.73	-6.26	-64.39
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1(F)F	REAL250004950208	0	28	0.0	-60.13	264.72	-2.35	-62.48
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004950209	0	35	0.0	-58.88	290.13	-0.18	-59.06
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950210	0	35	0.0	-60.40	303.99	0.07	-60.33
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950211	0	37	0.0	-69.57	296.65	-0.54	-70.11
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004950213	0	29	0.0	-43.84	253.55	-1.28	-45.12
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950214	0	34	0.0	-55.13	289.44	-0.53	-55.66
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004950215	0	34	0.0	-88.72	311.17	-2.21	-90.93
O=C([N-]S(=O)(=O)C1=COC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004950216	0	32	0.0	-38.22	265.46	0.13	-38.09
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004950217	0	32	0.0	-59.52	268.10	-0.97	-60.49
O=C([N-]S(=O)(=O)C1=COC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004950218	0	32	0.0	-46.32	274.88	-0.30	-46.62
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]CC1	REAL250004950219	0	31	0.0	-66.04	267.96	-1.11	-67.15
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004950222	0	31	0.0	-86.55	285.88	-0.81	-87.36
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC[NH2+]C1	REAL250004950223	0	31	0.0	-60.93	267.83	-1.12	-62.05
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950225	1	33	0.0	-45.79	283.53	-1.86	-47.65
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950228	0	36	0.0	-45.41	297.51	-0.10	-45.51
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950230	0	36	0.0	-75.90	312.86	-0.76	-76.66
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004950232	1	31	0.0	-51.27	268.77	-2.04	-53.31
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004950233	0	34	0.0	-42.32	300.62	0.01	-42.31
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950234	0	31	0.0	-77.50	285.88	-0.82	-78.32
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950235	0	33	0.0	-73.66	291.36	-1.54	-75.20
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950240	0	34	0.0	-64.56	285.62	-0.38	-64.94
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004950241	0	29	0.0	-43.41	259.10	-1.05	-44.46
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004950243	1	31	0.0	-47.29	270.87	-1.56	-48.85
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950244	1	33	0.0	-46.89	281.56	-1.80	-48.69
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC12CC[NH2+]CC2	REAL250004950245	0	35	0.0	-63.77	296.16	0.18	-63.59
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950246	0	28	0.0	-66.56	264.28	-6.04	-72.60
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950247	0	33	0.0	-64.01	281.36	-3.22	-67.23
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950248	0	31	0.0	-42.69	280.41	-0.17	-42.86
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950249	0	34	0.0	-60.57	282.05	-1.62	-62.19
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950250	0	31	0.0	-52.93	280.28	-0.46	-53.39
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950252	0	33	0.0	-53.04	287.46	-0.65	-53.69
COC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]CC1	REAL250004950253	0	35	0.0	-65.81	292.39	-2.11	-67.92
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1CCCC[NH2+]1	REAL250004950254	0	31	0.0	-41.28	267.94	-0.85	-42.13
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950255	1	31	0.0	-48.98	289.62	-1.89	-50.87
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CCCC[NH2+]1	REAL250004950257	0	31	0.0	-41.57	268.42	-0.93	-42.50
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950258	1	31	0.0	-49.58	289.62	-1.89	-51.47
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950259	1	33	0.0	-46.42	279.01	-1.55	-47.97
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004950260	0	29	0.0	-70.40	261.98	-1.08	-71.48
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950261	0	31	0.0	-41.74	269.26	-0.85	-42.59
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950262	0	37	0.0	-68.14	308.05	0.31	-67.83
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CCO1	REAL250004950263	0	29	0.0	-63.25	260.02	-2.30	-65.55
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950265	0	37	0.0	-71.12	308.05	0.32	-70.80
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950266	0	35	0.0	-70.04	302.18	-0.64	-70.68
O=C([N-]S(=O)(=O)C1=COC=C1)C1CSC[NH2+]1	REAL250004950267	1	26	0.0	-41.02	251.02	-1.84	-42.86
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950268	1	31	0.0	-48.65	278.55	-4.06	-52.71
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950269	1	33	0.0	-46.34	287.88	-1.58	-47.92
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950271	0	34	0.0	-66.72	285.61	-0.39	-67.11
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004950272	0	34	0.0	-59.59	301.92	-0.39	-59.98
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]CC1	REAL250004950273	0	34	0.0	-55.73	281.68	-0.70	-56.43
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]C1	REAL250004950274	0	34	0.0	-46.06	281.66	-0.48	-46.54
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]C1	REAL250004950275	0	31	0.0	-56.74	268.49	-1.39	-58.13
CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]C1	REAL250004950276	0	34	0.0	-50.40	283.08	-0.12	-50.52
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950278	0	34	0.0	-77.31	288.56	-1.46	-78.77
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950279	0	34	0.0	-60.53	282.04	-1.62	-62.15
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950280	0	33	0.0	-43.66	279.13	-1.73	-45.39
O=C([N-]S(=O)(=O)C1=COC=C1)C1COCC[NH2+]1	REAL250004950282	1	29	0.0	-41.19	259.10	-3.25	-44.44
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]1	REAL250004950283	0	31	0.0	-45.17	268.39	-1.12	-46.29
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950284	0	32	0.0	-42.05	276.99	-2.50	-44.55
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1COCC[NH2+]1	REAL250004950285	1	29	0.0	-41.23	259.10	-3.25	-44.48
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CS1	REAL250004950287	1	27	0.0	-80.21	272.13	-3.96	-84.17
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950288	0	33	0.0	-63.15	282.82	-1.91	-65.06
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950291	0	34	0.0	-45.07	307.22	-1.01	-46.08
C=CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]1	REAL250004950292	0	35	0.0	-46.43	299.18	0.38	-46.05
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCCC[NH2+]1	REAL250004950294	0	34	0.0	-40.35	279.62	-0.34	-40.69
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004950296	0	28	0.0	-79.40	268.82	-2.73	-82.13
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC(CC1)[NH2+]2	REAL250004950297	0	32	0.0	-45.35	274.58	-0.93	-46.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1(F)CC[NH2+]C1	REAL250004950298	0	28	0.0	-56.05	255.17	-1.86	-57.91
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950299	0	33	0.0	-61.54	280.90	-3.53	-65.07
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950300	0	35	0.0	-43.47	304.82	-1.38	-44.85
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004950301	0	31	0.0	-42.19	269.78	-1.30	-43.49
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CC12CC2	REAL250004950305	0	32	0.0	-60.88	279.91	-0.74	-61.62
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950307	0	33	0.0	-69.60	273.31	-1.89	-71.49
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC12CC[NH2+]C2	REAL250004950308	0	32	0.0	-70.08	281.88	-0.59	-70.67
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CCC1(F)F	REAL250004950309	0	31	0.0	-70.28	277.04	-1.02	-71.30
O=C([N-]S(=O)(=O)C1=COC=C1)C1([NH2+]C2CC2)CCC1	REAL250004950310	0	35	0.0	-46.40	296.43	1.22	-45.18
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004950311	0	29	0.0	-68.97	276.22	-3.62	-72.59
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950315	0	39	0.0	-40.45	314.25	0.63	-39.82
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CN(C)N=C1	REAL250004950316	0	34	0.0	-45.74	305.78	-1.37	-47.11
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950317	0	35	0.0	-55.05	301.70	-2.14	-57.19
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950318	1	36	0.0	-47.78	300.58	-0.96	-48.74
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950319	0	33	0.0	-42.08	288.02	-0.29	-42.37
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004950321	0	31	0.0	-47.65	266.50	-0.86	-48.51
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950322	0	33	0.0	-41.00	287.12	-0.46	-41.46
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950323	0	31	0.0	-39.47	277.37	-0.52	-39.99
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950325	0	32	0.0	-69.86	279.90	-1.77	-71.63
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950326	0	34	0.0	-58.09	284.30	-0.51	-58.60
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004950327	0	30	0.0	-85.82	285.44	-4.44	-90.26
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950328	0	31	0.0	-65.22	269.40	-1.08	-66.30
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[NH2+]CCO1	REAL250004950329	0	29	0.0	-63.77	260.02	-2.30	-66.07
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004950331	0	31	0.0	-46.33	268.84	-1.93	-48.26
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)C[NH2+]CCO1	REAL250004950332	0	32	0.0	-46.88	274.02	-2.66	-49.54
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950334	1	31	0.0	-44.72	277.99	-1.62	-46.34
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950335	0	34	0.0	-66.24	291.81	-0.35	-66.59
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2C[NH2+]CC2=C1	REAL250004950336	0	32	0.0	-81.81	288.98	0.46	-81.35
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950338	1	34	0.0	-46.09	300.69	-1.01	-47.10
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[NH2+]CCO1	REAL250004950339	0	29	0.0	-63.76	260.02	-2.30	-66.06
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950340	0	36	0.0	-42.25	292.53	-1.24	-43.49
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004950341	0	34	0.0	-51.27	281.20	-0.67	-51.94
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCC1	REAL250004950342	1	31	0.0	-46.61	272.79	-1.78	-48.39
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC[NH2+]1	REAL250004950345	0	34	0.0	-47.95	280.71	-0.32	-48.27
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950347	0	31	0.0	-45.33	277.34	-0.71	-46.04
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC[NH2+]CC1	REAL250004950348	0	34	0.0	-69.46	279.21	-0.65	-70.11
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950349	0	34	0.0	-42.26	289.26	-0.32	-42.58
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC[NH2+]C1	REAL250004950350	0	34	0.0	-56.07	278.97	-0.57	-56.64
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=N1	REAL250004950351	0	30	0.0	-68.99	281.21	-2.66	-71.65
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950352	0	33	0.0	-66.77	291.61	-0.44	-67.21
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004950353	0	33	0.0	-85.17	306.94	-3.68	-88.85
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004950354	0	34	0.0	-84.82	303.58	-0.08	-84.90
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950358	1	36	0.0	-46.54	305.45	-1.06	-47.60
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950359	0	34	0.0	-62.13	290.24	-1.43	-63.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CCC1[NH2+]C2	REAL250004950360	0	35	0.0	-62.23	284.41	-0.24	-62.47
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950361	0	36	0.0	-41.72	292.53	-1.25	-42.97
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950362	0	37	0.0	-40.92	309.60	0.24	-40.68
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CSC[NH2+]1	REAL250004950363	1	26	0.0	-41.95	250.82	-1.85	-43.80
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950364	0	31	0.0	-44.65	264.88	-1.05	-45.70
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CC[NH2+]CC2)CC1	REAL250004950365	0	38	0.0	-72.94	311.00	0.82	-72.12
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950367	1	34	0.0	-51.29	288.64	-1.37	-52.66
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950368	1	37	0.0	-50.00	297.30	-0.69	-50.69
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCOC1	REAL250004950370	1	32	0.0	-54.32	272.72	-3.52	-57.84
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950371	0	36	0.0	-43.06	297.14	-1.10	-44.16
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950372	0	37	0.0	-58.41	308.12	0.57	-57.84
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004950373	0	34	0.0	-88.83	307.39	-0.03	-88.86
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950374	1	33	0.0	-55.68	300.35	-2.31	-57.99
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004950376	0	37	0.0	-65.06	305.70	-0.66	-65.72
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]CCC2=C1C=CO2	REAL250004950377	1	32	0.0	-47.35	284.34	-0.32	-47.67
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950378	0	29	0.0	-41.84	256.09	-4.48	-46.32
O=C([N-]S(=O)(=O)C1=COC=C1)C1C2[NH2+]CCOC21	REAL250004950379	1	30	0.0	-52.05	259.08	-1.91	-53.96
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950380	0	31	0.0	-42.05	276.92	-3.92	-45.97
O=C([N-]S(=O)(=O)C1=COC=C1)C1C2CCC[NH2+]C21	REAL250004950381	0	32	0.0	-58.79	276.71	-0.37	-59.16
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950382	0	33	0.0	-45.53	295.63	-2.20	-47.73
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950383	1	34	0.0	-52.12	282.93	-1.42	-53.54
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950385	0	34	0.0	-59.31	284.43	-0.94	-60.25
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950386	0	30	0.0	-44.37	276.70	-4.18	-48.55
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950387	0	37	0.0	-61.60	292.97	-0.30	-61.90
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950388	0	30	0.0	-76.71	280.90	-2.64	-79.35
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCOC1	REAL250004950390	0	35	0.0	-53.06	294.62	-2.62	-55.68
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950391	0	37	0.0	-58.36	308.12	0.57	-57.79
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950392	1	37	0.0	-51.38	306.61	-0.95	-52.33
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)CO2	REAL250004950393	0	33	0.0	-74.65	292.44	-3.39	-78.04
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950395	0	37	0.0	-60.96	295.77	-0.91	-61.87
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCC1	REAL250004950396	0	37	0.0	-54.87	305.93	-0.45	-55.32
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004950397	0	31	0.0	-55.82	280.99	-1.11	-56.93
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950398	0	32	0.0	-75.10	280.66	-2.63	-77.73
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2C[NH2+]CCN2C=N1	REAL250004950399	0	32	0.0	-76.31	286.24	-0.53	-76.84
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CC12CCC2	REAL250004950401	0	35	0.0	-61.22	293.27	-0.27	-61.49
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950402	0	34	0.0	-59.42	292.27	-0.06	-59.48
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950403	1	33	0.0	-46.04	287.89	-1.58	-47.62
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950406	1	38	0.0	-45.86	317.51	-0.03	-45.89
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)CCOC1	REAL250004950407	0	35	0.0	-63.51	298.96	-3.17	-66.68
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]1	REAL250004950408	0	37	0.0	-57.65	306.27	0.21	-57.44
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC(OC)C1	REAL250004950409	0	35	0.0	-50.95	299.89	-1.88	-52.83
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[C@H](O)C1	REAL250004950410	1	32	0.0	-49.47	277.90	-5.40	-54.87
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)[NH2+]C1	REAL250004950411	0	37	0.0	-40.14	302.69	0.16	-39.98
O=C([N-]S(=O)(=O)C1=COC=C1)C12COC(C[NH2+]1)C2	REAL250004950413	0	30	0.0	-44.77	266.33	-3.25	-48.02
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CCC12CCC2	REAL250004950414	0	38	0.0	-61.86	301.08	0.41	-61.45
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950415	0	31	0.0	-69.62	270.31	-2.11	-71.73
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CCC[NH2+]C1	REAL250004950417	0	29	0.0	-64.59	259.27	-1.07	-65.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CC2=CNN=C21	REAL250004950418	0	32	0.0	-67.41	285.22	-2.51	-69.92
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950419	0	35	0.0	-45.18	280.29	-0.78	-45.96
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1CCC[NH2+]C1	REAL250004950420	0	31	0.0	-60.99	267.82	-1.12	-62.11
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)SC=C1	REAL250004950421	0	28	0.0	-47.48	270.86	-1.81	-49.29
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950422	0	32	0.0	-69.25	285.43	-1.36	-70.61
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004950423	0	35	0.0	-64.11	297.96	0.15	-63.96
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC(C[NH2+]1)CCC2	REAL250004950424	0	35	0.0	-44.23	284.19	-0.19	-44.42
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950426	0	35	0.0	-70.17	299.27	-1.20	-71.37
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CO1	REAL250004950427	0	28	0.0	-53.82	265.22	-2.79	-56.61
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950428	0	38	0.0	-40.49	316.65	0.94	-39.55
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004950429	0	35	0.0	-41.11	291.98	0.12	-40.99
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950430	0	34	0.0	-49.33	282.49	-0.57	-49.90
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950431	0	37	0.0	-74.02	299.23	-0.97	-74.99
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950432	0	35	0.0	-40.00	301.26	0.44	-39.56
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC(F)(F)C1	REAL250004950434	1	31	0.0	-51.50	286.01	-1.62	-53.12
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC[NH2+]CC1	REAL250004950436	0	38	0.0	-64.87	312.62	0.51	-64.36
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950438	1	35	0.0	-48.70	297.37	-2.90	-51.60
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950439	0	34	0.0	-44.81	278.11	-0.30	-45.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCSC1	REAL250004950440	0	32	0.0	-41.05	282.99	-1.52	-42.57
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950441	0	34	0.0	-60.60	288.66	-0.53	-61.13
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950442	0	28	0.0	-74.67	271.40	-2.53	-77.20
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004950443	0	31	0.0	-42.23	269.77	-1.30	-43.53
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004950444	0	31	0.0	-42.90	273.96	-1.50	-44.40
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950445	0	31	0.0	-42.61	276.01	-0.72	-43.33
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C[NH2+]C1	REAL250004950446	0	32	0.0	-60.33	282.63	-1.13	-61.46
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950447	0	37	0.0	-60.77	303.30	-0.11	-60.88
C=CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]CC1	REAL250004950448	0	38	0.0	-67.42	302.64	0.17	-67.25
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CCCC2)C[NH2+]1	REAL250004950449	0	38	0.0	-43.67	311.10	0.45	-43.22
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C[NH2+]1	REAL250004950450	0	34	0.0	-47.59	282.66	-0.44	-48.03
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004950451	0	38	0.0	-43.88	309.91	0.51	-43.37
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC2(CCC2)C[NH2+]1	REAL250004950452	0	38	0.0	-40.21	312.64	0.80	-39.41
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC=C1	REAL250004950453	0	28	0.0	-51.34	263.60	-2.86	-54.20
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004950454	0	38	0.0	-63.76	322.63	0.97	-62.79
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC2CCC1C2	REAL250004950455	1	38	0.0	-48.26	306.56	-0.12	-48.38
CC1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)[NH2+]C1	REAL250004950456	0	34	0.0	-40.76	289.25	-0.34	-41.10
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950457	0	30	0.0	-52.82	281.10	-2.90	-55.72
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950458	1	33	0.0	-47.60	274.55	-1.94	-49.54
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CCC2)C[NH2+]1	REAL250004950459	0	35	0.0	-42.27	296.94	0.04	-42.23
O=C([N-]S(=O)(=O)C1=COC=C1)C1(CF)CC[NH2+]C1	REAL250004950460	0	31	0.0	-57.58	272.75	-1.07	-58.65
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)[NH2+]C1	REAL250004950461	0	34	0.0	-46.53	281.74	-0.52	-47.05
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950462	0	38	0.0	-51.82	304.16	0.41	-51.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC(C(F)F)C1	REAL250004950463	1	31	0.0	-47.86	282.06	-1.78	-49.64
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950464	0	31	0.0	-67.77	281.62	-3.72	-71.49
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]CCC12CC2	REAL250004950465	0	32	0.0	-44.66	277.83	-0.28	-44.94
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2=CC[NH2+]CC2)CC1	REAL250004950466	0	36	0.0	-72.39	309.98	0.80	-71.59
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950467	0	37	0.0	-81.49	306.82	-0.70	-82.19
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCCCC1	REAL250004950468	1	37	0.0	-49.24	290.54	-1.19	-50.43
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004950469	0	35	0.0	-47.00	285.09	-0.04	-47.04
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950471	0	32	0.0	-68.75	285.35	-1.32	-70.07
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950472	0	31	0.0	-66.83	277.30	-1.91	-68.74
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950473	0	34	0.0	-72.84	296.16	-1.14	-73.98
C#CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]CC1	REAL250004950474	0	36	0.0	-57.67	303.35	0.84	-56.83
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950475	0	31	0.0	-69.87	274.01	-1.99	-71.86
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004950476	0	31	0.0	-54.50	269.20	-2.17	-56.67
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950478	0	38	0.0	-60.02	317.46	0.88	-59.14
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC12CCC2	REAL250004950479	0	35	0.0	-53.45	305.67	-0.70	-54.15
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)[NH2+]1	REAL250004950480	0	34	0.0	-38.85	288.94	-0.17	-39.02
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950481	0	35	0.0	-41.48	284.42	-0.46	-41.94
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC1CC[NH2+]CC2	REAL250004950482	0	35	0.0	-68.18	291.44	0.17	-68.01
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(C1)CCC[NH2+]2	REAL250004950484	0	35	0.0	-63.69	292.70	-0.24	-63.93
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950485	0	33	0.0	-64.31	284.79	-1.57	-65.88
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950486	0	31	0.0	-64.27	275.27	-1.67	-65.94
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC2CC21	REAL250004950487	1	35	0.0	-49.63	291.56	-0.91	-50.54
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004950488	0	34	0.0	-77.75	308.26	-0.23	-77.98
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950489	0	34	0.0	-69.06	288.57	-1.47	-70.53
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]C1	REAL250004950492	0	34	0.0	-55.96	287.48	-0.64	-56.60
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950493	0	34	0.0	-42.66	290.21	-0.68	-43.34
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950494	0	34	0.0	-41.81	290.35	-0.59	-42.40
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCO1	REAL250004950495	0	32	0.0	-48.39	278.10	-3.34	-51.73
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC=CC1	REAL250004950496	1	29	0.0	-49.66	260.83	-2.11	-51.77
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NOC2=C1C[NH2+]CC2	REAL250004950497	0	31	0.0	-71.36	282.11	-1.37	-72.73
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950498	0	27	0.0	-67.25	254.84	-3.07	-70.32
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950499	0	36	0.0	-58.02	297.54	-0.76	-58.78
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCC[NH2+]1	REAL250004950500	0	37	0.0	-58.60	300.34	0.18	-58.42
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CCC2)CC[NH2+]1	REAL250004950501	0	38	0.0	-42.14	312.98	0.76	-41.38
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCC1	REAL250004950502	1	34	0.0	-49.04	282.57	-0.99	-50.03
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950503	1	37	0.0	-47.52	313.05	-0.70	-48.22
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC2(CCC2)C1	REAL250004950504	1	38	0.0	-49.42	315.49	0.16	-49.26
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950505	0	38	0.0	-86.15	309.68	-0.52	-86.67
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2(CCC2)C1	REAL250004950507	0	38	0.0	-53.86	315.36	-0.42	-54.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1(CF)CC[NH2+]CC1	REAL250004950508	0	34	0.0	-49.14	286.45	-0.65	-49.79
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(CC1)CC2	REAL250004950509	0	38	0.0	-82.81	308.53	-0.76	-83.57
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]CCC12CCC2	REAL250004950511	0	35	0.0	-44.77	288.73	0.24	-44.53
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[C@@H]([NH3+])C1	REAL250004950512	0	34	0.0	-67.80	288.88	-1.61	-69.41
O=C([N-]S(=O)(=O)C1=COC=C1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004950513	0	36	0.0	-70.39	295.64	0.57	-69.82
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950514	1	37	0.0	-48.71	320.68	-2.34	-51.05
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950515	1	34	0.0	-48.65	300.41	-3.09	-51.74
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950516	0	34	0.0	-42.67	290.25	-0.66	-43.33
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CO1	REAL250004950517	0	32	0.0	-67.39	282.16	-3.69	-71.08
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950518	0	31	0.0	-53.58	283.09	-0.62	-54.20
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950519	0	34	0.0	-66.68	285.61	-0.40	-67.08
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950520	1	36	0.0	-44.06	294.04	-1.14	-45.20
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC(F)(F)CC[NH2+]1	REAL250004950522	0	31	0.0	-44.58	279.86	-0.80	-45.38
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2CCC1C2	REAL250004950523	0	38	0.0	-53.09	303.02	-0.71	-53.80
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950524	0	34	0.0	-69.12	288.56	-1.47	-70.59
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950525	0	35	0.0	-77.55	299.24	-3.18	-80.73
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CC12CCCC2	REAL250004950526	0	38	0.0	-61.74	306.40	0.12	-61.62
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)C1CC[NH2+]CC1	REAL250004950528	0	34	0.0	-68.10	294.68	-0.44	-68.54
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950529	0	37	0.0	-77.40	298.31	-1.02	-78.42
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950531	0	30	0.0	-83.69	281.82	-2.73	-86.42
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950532	0	38	0.0	-56.85	294.61	-0.25	-57.10
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NO1	REAL250004950533	1	27	0.0	-83.19	263.31	-3.50	-86.69
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=COC=C2)C[C@@H]2CC[C@@H](C2)C1	REAL250004950534	1	38	0.0	-45.09	298.91	-0.20	-45.29
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950535	0	31	0.0	-62.68	271.11	-2.15	-64.83
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950536	0	37	0.0	-51.71	304.40	-0.56	-52.27
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CC2)CC[NH2+]C1	REAL250004950537	0	35	0.0	-57.63	290.97	0.24	-57.39
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950538	0	35	0.0	-79.79	300.54	-2.09	-81.88
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950539	0	35	0.0	-45.26	280.48	-0.77	-46.03
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(C1)CC[NH2+]CC2	REAL250004950540	0	38	0.0	-74.82	312.69	0.60	-74.22
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]CCC1C1CC1	REAL250004950541	0	35	0.0	-43.82	299.33	0.36	-43.46
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=COC=C3)C[C@@H]12	REAL250004950543	0	29	0.0	-68.14	265.47	-2.00	-70.14
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2CCC(C2)C1	REAL250004950544	1	38	0.0	-53.50	287.81	-0.70	-54.20
N#CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]C1	REAL250004950545	1	32	0.0	-56.66	283.74	-1.22	-57.88
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004950546	0	34	0.0	-69.78	310.38	-2.11	-71.89
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950547	0	35	0.0	-62.81	300.31	-2.14	-64.95
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CO1	REAL250004950548	0	35	0.0	-72.49	301.35	-2.97	-75.46
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950549	0	36	0.0	-43.45	301.12	-0.97	-44.42
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004950550	0	32	0.0	-48.00	274.30	-1.75	-49.75
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950551	0	28	0.0	-68.86	267.56	-4.62	-73.48
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NN1	REAL250004950551	1	28	0.0	-85.57	267.47	-4.60	-90.17
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950552	0	34	0.0	-39.79	285.91	-0.10	-39.89
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004950553	0	35	0.0	-69.08	291.78	-0.26	-69.34
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950554	0	33	0.0	-43.07	279.13	-1.74	-44.81
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950555	0	33	0.0	-43.66	279.13	-1.73	-45.39
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950556	0	34	0.0	-39.31	285.91	-0.10	-39.41
CC12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)[NH2+]C2	REAL250004950557	0	32	0.0	-46.79	281.32	-0.94	-47.73
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950559	0	36	0.0	-45.33	301.00	-1.12	-46.45
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950560	0	34	0.0	-66.85	285.61	-0.39	-67.24
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CCC2)CC[NH2+]C1	REAL250004950561	0	38	0.0	-55.40	306.61	0.77	-54.63
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=COC=C1)C[NH2+]C2	REAL250004950562	0	32	0.0	-66.22	278.66	-0.59	-66.81
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC[NH2+]C1	REAL250004950563	0	35	0.0	-57.95	298.82	-0.25	-58.20
CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]C1	REAL250004950564	0	37	0.0	-44.99	293.79	0.73	-44.26
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CCC[NH2+]2)CC1	REAL250004950565	0	35	0.0	-62.39	296.44	0.76	-61.63
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950566	0	32	0.0	-45.82	268.90	-3.69	-49.51
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950567	0	31	0.0	-55.15	269.37	-2.11	-57.26
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]C1	REAL250004950568	0	37	0.0	-68.62	300.44	-0.35	-68.97
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC=CCC1	REAL250004950569	1	35	0.0	-48.21	294.77	-0.40	-48.61
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCSCC1	REAL250004950570	1	32	0.0	-46.14	274.99	-0.44	-46.58
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)OC2	REAL250004950571	0	30	0.0	-75.52	271.72	-4.32	-79.84
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(C1)CC[NH2+]C2	REAL250004950574	0	35	0.0	-69.76	297.15	-0.11	-69.87
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004950575	0	38	0.0	-58.29	304.77	0.73	-57.56
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004950576	1	27	0.0	-77.16	272.58	-3.70	-80.86
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950577	0	31	0.0	-69.06	285.36	-2.75	-71.81
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950578	0	39	0.0	-51.94	314.42	-0.91	-52.85
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(C1)CCC[NH2+]C2	REAL250004950581	0	38	0.0	-73.45	312.36	0.62	-72.83
CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]C1	REAL250004950582	0	34	0.0	-55.98	283.99	-0.75	-56.73
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC1C1CCC[NH2+]C1	REAL250004950583	0	38	0.0	-73.35	319.86	1.01	-72.34
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950584	0	30	0.0	-69.46	270.72	-2.57	-72.03
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NO1	REAL250004950585	0	30	0.0	-86.54	284.82	-2.73	-89.27
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950586	0	31	0.0	-46.83	270.21	-1.66	-48.49
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CN=C1	REAL250004950587	0	33	0.0	-44.02	295.55	-1.80	-45.82
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950588	0	32	0.0	-59.29	275.89	-1.78	-61.07
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004950589	0	32	0.0	-71.85	275.02	-0.75	-72.60
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CO1	REAL250004950590	0	32	0.0	-67.77	281.14	-3.76	-71.53
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC([NH3+])CCO1	REAL250004950591	0	35	0.0	-61.10	294.07	-3.10	-64.20
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)C[C@H]12	REAL250004950592	0	35	0.0	-61.50	289.63	-0.82	-62.32
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC[NH2+]CCC1	REAL250004950593	0	32	0.0	-69.74	274.09	-0.43	-70.17
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]C12CCC2	REAL250004950594	0	35	0.0	-57.17	291.43	-0.20	-57.37
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC([NH3+])C1	REAL250004950595	0	31	0.0	-66.73	272.43	-2.17	-68.90
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950596	0	32	0.0	-69.76	282.22	-1.25	-71.01
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004950597	0	33	0.0	-50.70	277.31	-2.69	-53.39
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004950598	0	35	0.0	-63.53	295.03	-1.00	-64.53
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC2=C1C[NH2+]C2	REAL250004950599	1	29	0.0	-70.59	271.85	-1.52	-72.11
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=COC=C3)C21	REAL250004950600	0	35	0.0	-42.19	277.70	-0.15	-42.34
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950601	0	34	0.0	-55.45	285.20	-0.79	-56.24
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C[NH2+]1	REAL250004950602	0	35	0.0	-58.75	296.46	-1.09	-59.84
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004950603	0	34	0.0	-64.59	293.00	-1.53	-66.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC=CC1	REAL250004950604	0	32	0.0	-51.56	275.14	-0.75	-52.31
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CC1C[NH2+]C2	REAL250004950605	0	35	0.0	-71.01	284.71	-0.02	-71.03
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]C12CC2	REAL250004950606	0	32	0.0	-56.74	279.81	-0.71	-57.45
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950607	0	37	0.0	-59.24	306.37	-0.21	-59.45
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950608	0	31	0.0	-77.66	278.69	-1.95	-79.61
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950609	0	31	0.0	-69.64	279.69	-1.90	-71.54
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=COC=C3)C[C@H]12	REAL250004950610	0	29	0.0	-76.03	264.23	-1.97	-78.00
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950611	0	31	0.0	-39.69	282.87	-0.67	-40.36
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=COC=C1)C2	REAL250004950612	0	35	0.0	-53.59	290.01	-1.02	-54.61
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCOC1	REAL250004950613	1	35	0.0	-47.67	293.91	-2.72	-50.39
O=C([N-]S(=O)(=O)C1=COC=C1)C1C=CC[NH2+]C1	REAL250004950614	0	29	0.0	-59.34	259.47	-1.27	-60.61
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950616	1	32	0.0	-40.70	276.39	-2.29	-42.99
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004950617	0	32	0.0	-42.08	271.66	-0.62	-42.70
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950618	0	35	0.0	-45.33	293.60	-2.11	-47.44
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950619	0	35	0.0	-42.87	305.03	-1.78	-44.65
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC2CC2C1	REAL250004950620	1	35	0.0	-49.92	292.61	-0.26	-50.18
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004950621	0	31	0.0	-81.71	290.43	-2.94	-84.65
CC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C[NH2+]1	REAL250004950622	0	31	0.0	-57.55	270.41	-1.21	-58.76
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950623	1	35	0.0	-49.62	299.33	-1.25	-50.87
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950624	1	35	0.0	-50.56	298.37	-0.99	-51.55
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950625	0	35	0.0	-46.64	299.77	-0.90	-47.54
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950626	0	33	0.0	-45.05	285.30	-0.32	-45.37
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950627	0	35	0.0	-47.65	299.77	-0.90	-48.55
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)CC12	REAL250004950628	0	37	0.0	-83.05	309.59	-0.42	-83.47
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950629	0	36	0.0	-43.67	301.69	0.48	-43.19
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)[C@H]2C[C@H]21	REAL250004950630	0	34	0.0	-76.29	296.09	-0.80	-77.09
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC1	REAL250004950631	0	36	0.0	-52.93	298.68	0.33	-52.60
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CCC1CC[NH2+]2	REAL250004950632	0	34	0.0	-53.63	289.63	-0.02	-53.65
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CC(C1)C[NH2+]2	REAL250004950634	0	31	0.0	-54.10	275.34	-0.80	-54.90
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CCC(C[NH2+]1)C2	REAL250004950635	0	34	0.0	-52.54	290.32	-0.21	-52.75
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CC1C[NH2+]CCC2	REAL250004950636	0	37	0.0	-71.64	307.11	0.72	-70.92
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950637	1	33	0.0	-51.11	294.99	-1.18	-52.29
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950638	0	38	0.0	-46.67	321.26	-0.12	-46.79
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950639	0	38	0.0	-47.72	321.26	-0.12	-47.84
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950640	0	36	0.0	-65.07	308.09	0.48	-64.59
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950641	0	33	0.0	-62.62	286.57	-0.64	-63.26
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=CCC[NH2+]CC1	REAL250004950642	0	34	0.0	-77.98	289.97	0.34	-77.64
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950643	0	32	0.0	-72.79	277.84	-1.88	-74.67
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950644	0	38	0.0	-71.60	308.22	-1.05	-72.65
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950645	0	36	0.0	-63.25	300.90	-0.37	-63.62
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950646	0	30	0.0	-53.05	272.29	-2.01	-55.06
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950647	0	32	0.0	-47.22	276.22	-1.94	-49.16
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950648	0	31	0.0	-83.86	279.97	-1.45	-85.31
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950649	0	33	0.0	-50.48	286.81	-1.01	-51.49
CC(C)C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C(C)[NH3+]	REAL250004950650	0	38	0.0	-48.69	307.63	-0.37	-49.06
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950651	1	33	0.0	-56.48	303.03	-1.22	-57.70
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950652	0	36	0.0	-77.85	299.17	-0.86	-78.71
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC12CCC[NH2+]C2	REAL250004950653	0	37	0.0	-51.72	313.37	0.82	-50.90
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC[NH2+]1	REAL250004950654	0	36	0.0	-51.52	299.82	0.81	-50.71
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950655	0	33	0.0	-65.29	290.04	-0.31	-65.60
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CO1	REAL250004950656	0	30	0.0	-82.37	284.92	-2.11	-84.48
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950658	0	33	0.0	-74.30	290.38	-2.53	-76.83
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950659	0	33	0.0	-64.76	290.79	-1.23	-65.99
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)(C1)C2	REAL250004950660	0	34	0.0	-88.02	301.08	-0.73	-88.75
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC2(CCC2)C1	REAL250004950661	1	37	0.0	-56.82	310.26	-0.20	-57.02
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950662	0	35	0.0	-85.88	312.53	0.92	-84.96
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950663	0	36	0.0	-62.17	301.62	0.14	-62.03
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950664	0	33	0.0	-75.34	290.20	-1.30	-76.64
O=C([N-]S(=O)(=O)CC1=NOC=C1)C(F)C1CC[NH2+]C1	REAL250004950665	0	33	0.0	-67.48	288.88	-0.49	-67.97
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950666	0	34	0.0	-64.13	296.58	-3.12	-67.25
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950668	0	33	0.0	-46.28	280.82	-1.28	-47.56
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950669	0	36	0.0	-72.69	304.37	-0.85	-73.54
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950670	0	36	0.0	-52.47	293.48	-0.87	-53.34
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950671	0	36	0.0	-62.65	297.83	-1.07	-63.72
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950672	0	36	0.0	-74.61	305.22	-0.79	-75.40
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[NH2+]1	REAL250004950673	0	36	0.0	-67.91	304.76	0.20	-67.71
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950674	0	30	0.0	-62.12	269.07	-1.91	-64.03
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2C=CC1[NH2+]C2	REAL250004950675	0	35	0.0	-42.08	292.93	0.56	-41.52
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCC(C2CC2)[NH2+]1	REAL250004950676	0	37	0.0	-44.54	317.22	1.09	-43.45
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1[NH2+]CC12CCCC2	REAL250004950677	0	37	0.0	-47.49	308.24	0.33	-47.16
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950678	0	34	0.0	-70.59	291.52	-1.91	-72.50
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004950679	0	31	0.0	-49.86	271.02	-0.68	-50.54
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950680	0	37	0.0	-76.28	318.58	0.86	-75.42
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950681	0	31	0.0	-49.95	271.93	-2.15	-52.10
CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)OC(C[NH3+])=C1	REAL250004950683	0	33	0.0	-85.17	302.49	-1.46	-86.63
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950684	0	33	0.0	-51.72	296.73	-2.03	-53.75
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950685	0	36	0.0	-58.19	317.77	0.99	-57.20
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950686	0	37	0.0	-64.09	315.20	0.81	-63.28
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=CO1	REAL250004950687	1	29	0.0	-61.87	275.52	-5.67	-67.54
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1(F)F	REAL250004950688	0	30	0.0	-63.31	280.51	-1.79	-65.10
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004950689	0	37	0.0	-61.99	305.51	0.42	-61.57
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950690	0	37	0.0	-66.87	321.27	0.76	-66.11
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004950691	0	31	0.0	-50.75	269.43	-0.71	-51.46
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950692	0	36	0.0	-59.16	305.24	0.05	-59.11
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004950693	0	34	0.0	-42.40	280.85	0.74	-41.66
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004950694	0	34	0.0	-64.01	284.22	-0.41	-64.42
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004950695	0	34	0.0	-52.36	290.63	0.30	-52.06
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCC[NH2+]1	REAL250004950696	0	30	0.0	-46.91	264.83	-1.08	-47.99
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC[NH2+]CC1	REAL250004950697	0	33	0.0	-70.19	283.76	-0.49	-70.68
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=C1	REAL250004950700	0	33	0.0	-91.38	301.67	-0.19	-91.57
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCC[NH2+]C1	REAL250004950701	0	33	0.0	-66.29	283.63	-0.51	-66.80
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950702	1	32	0.0	-49.39	276.79	-1.57	-50.96
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950703	1	35	0.0	-49.65	299.33	-1.25	-50.90
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950704	0	32	0.0	-76.19	285.66	-1.71	-77.90
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950707	0	38	0.0	-46.87	315.95	0.80	-46.07
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950709	0	38	0.0	-80.42	328.66	-0.14	-80.56
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC1	REAL250004950711	1	33	0.0	-57.40	284.56	-1.43	-58.83
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950712	0	33	0.0	-81.74	301.68	-0.21	-81.95
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950713	0	35	0.0	-78.02	307.16	-0.92	-78.94
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950718	0	36	0.0	-68.19	301.41	0.20	-67.99
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004950719	0	31	0.0	-44.10	274.27	-0.34	-44.44
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950720	1	33	0.0	-53.93	286.66	-0.95	-54.88
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950721	1	35	0.0	-53.50	297.35	-1.18	-54.68
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC[NH2+]C1	REAL250004950722	0	30	0.0	-62.77	265.86	-1.30	-64.07
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC12CC[NH2+]CC2	REAL250004950723	0	37	0.0	-67.23	311.94	0.77	-66.46
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950724	0	30	0.0	-70.66	280.08	-5.43	-76.09
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950725	0	35	0.0	-67.80	297.16	-2.64	-70.44
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950726	0	33	0.0	-46.79	296.21	0.44	-46.35
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950727	0	36	0.0	-65.86	297.84	-1.04	-66.90
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950728	0	33	0.0	-57.19	296.08	0.15	-57.04
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950730	0	32	0.0	-44.85	281.70	-0.61	-45.46
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950731	0	35	0.0	-57.24	303.26	-0.03	-57.27
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950732	0	30	0.0	-44.70	274.52	-0.41	-45.11
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1CCCC[NH2+]1	REAL250004950733	0	33	0.0	-45.05	283.72	-0.23	-45.28
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950734	1	33	0.0	-53.61	305.41	-1.28	-54.89
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950735	1	32	0.0	-50.68	275.89	-1.89	-52.57
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1CCC[NH2+]1	REAL250004950736	0	30	0.0	-46.68	264.84	-1.07	-47.75
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1CCCC[NH2+]1	REAL250004950738	0	33	0.0	-45.03	283.75	-0.22	-45.25
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950739	1	33	0.0	-52.61	305.41	-1.28	-53.89
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950740	1	32	0.0	-49.81	275.49	-1.90	-51.71
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950741	1	35	0.0	-49.48	294.80	-0.94	-50.42
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004950742	0	31	0.0	-75.43	277.65	-0.46	-75.89
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950743	0	33	0.0	-44.60	285.05	-0.26	-44.86
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C[NH2+]CCO1	REAL250004950744	0	31	0.0	-68.22	275.82	-1.80	-70.02
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950745	0	30	0.0	-71.34	269.00	-2.08	-73.42
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950746	1	32	0.0	-50.32	282.18	-1.74	-52.06
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CSC[NH2+]1	REAL250004950747	1	28	0.0	-47.54	265.36	-1.25	-48.79
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950748	1	33	0.0	-52.72	294.35	-3.44	-56.16
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950749	1	35	0.0	-50.38	303.68	-0.96	-51.34
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950751	0	36	0.0	-71.15	301.41	0.19	-70.96
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[NH2+]CC1	REAL250004950752	0	36	0.0	-60.09	297.48	-0.12	-60.21
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC[NH2+]C1	REAL250004950753	0	36	0.0	-49.47	297.45	0.11	-49.36
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[NH2+]C1	REAL250004950754	0	33	0.0	-57.74	283.92	-0.76	-58.50
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[NH2+]C1	REAL250004950755	0	36	0.0	-54.15	298.88	0.50	-53.65
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950757	0	36	0.0	-81.67	304.35	-0.84	-82.51
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950758	0	36	0.0	-63.38	297.83	-1.04	-64.42
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950759	0	35	0.0	-46.27	294.92	-1.15	-47.42
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004950761	1	30	0.0	-57.12	265.89	-1.98	-59.10
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC[NH2+]1	REAL250004950763	0	33	0.0	-51.55	284.18	-0.51	-52.06
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950764	0	34	0.0	-44.81	292.78	-1.92	-46.73
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950767	0	30	0.0	-67.35	276.47	-2.94	-70.29
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950768	0	35	0.0	-68.21	298.62	-1.29	-69.50
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950769	0	32	0.0	-69.38	282.13	-1.76	-71.14
C=CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC[NH2+]1	REAL250004950770	0	37	0.0	-49.01	313.59	1.28	-47.73
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCCCC[NH2+]1	REAL250004950771	0	36	0.0	-43.53	295.66	0.18	-43.35
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950772	0	32	0.0	-46.11	275.09	-1.89	-48.00
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004950774	0	30	0.0	-84.86	284.60	-2.10	-86.96
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CCC(CC1)[NH2+]2	REAL250004950775	0	34	0.0	-50.80	290.27	-0.34	-51.14
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1(F)CC[NH2+]C1	REAL250004950776	0	30	0.0	-61.28	271.69	-1.24	-62.52
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950777	0	35	0.0	-66.55	296.72	-2.95	-69.50
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950778	0	33	0.0	-46.44	285.57	-0.72	-47.16
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C[NH2+]CC12CC2	REAL250004950781	0	34	0.0	-63.88	295.27	-0.08	-63.96
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950783	0	35	0.0	-73.64	289.11	-1.36	-75.00
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC12CC[NH2+]C2	REAL250004950784	0	34	0.0	-70.03	294.82	0.11	-69.92
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C[NH2+]C1	REAL250004950785	0	30	0.0	-54.91	268.00	-1.58	-56.49
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950786	0	30	0.0	-68.43	275.05	-3.20	-71.63
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950787	1	28	0.0	-48.57	270.28	-0.62	-49.19
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1([NH2+]C2CC2)CCC1	REAL250004950788	0	37	0.0	-51.87	316.85	1.21	-50.66
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004950789	0	31	0.0	-74.15	292.01	-2.99	-77.14
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950793	0	37	0.0	-59.23	317.50	-1.51	-60.74
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950794	1	38	0.0	-51.92	316.65	-0.36	-52.28
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950795	0	35	0.0	-46.15	303.82	0.32	-45.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004950796	0	33	0.0	-54.38	283.91	-0.26	-54.64
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950797	0	32	0.0	-45.27	281.42	-0.60	-45.87
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950798	0	35	0.0	-45.01	302.92	0.16	-44.85
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950799	0	33	0.0	-43.33	291.40	0.12	-43.21
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950800	0	34	0.0	-74.02	295.70	-1.23	-75.25
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950801	0	36	0.0	-62.08	300.11	0.07	-62.01
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950802	0	33	0.0	-69.39	285.16	-0.49	-69.88
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1C[NH2+]CCO1	REAL250004950803	0	31	0.0	-68.21	275.81	-1.80	-70.01
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004950805	0	33	0.0	-48.74	284.63	-1.36	-50.10
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C[NH2+]CCO1	REAL250004950806	0	34	0.0	-49.59	289.82	-2.04	-51.63
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950807	1	33	0.0	-49.35	292.12	-0.95	-50.30
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950808	0	36	0.0	-70.64	307.60	0.28	-70.36
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950810	1	36	0.0	-50.87	316.49	-0.40	-51.27
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1C[NH2+]CCO1	REAL250004950811	0	31	0.0	-68.34	275.81	-1.80	-70.14
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950812	0	38	0.0	-46.02	308.33	-0.66	-46.68
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC1	REAL250004950813	0	36	0.0	-57.98	297.42	-0.03	-58.01
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CCC1	REAL250004950814	1	33	0.0	-50.17	288.56	-1.17	-51.34
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950815	0	32	0.0	-61.20	281.80	-0.73	-61.93
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950817	0	32	0.0	-48.25	275.99	-0.75	-49.00
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950818	0	30	0.0	-70.07	268.46	-2.11	-72.18
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC[NH2+]1	REAL250004950819	0	36	0.0	-53.78	296.50	0.27	-53.51
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950820	0	32	0.0	-67.28	276.35	-1.97	-69.25
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950822	0	33	0.0	-48.91	293.12	-0.16	-49.07
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCC[NH2+]CC1	REAL250004950823	0	36	0.0	-74.84	295.08	-0.04	-74.88
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950824	0	36	0.0	-46.32	305.06	0.30	-46.02
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCCC[NH2+]C1	REAL250004950825	0	36	0.0	-61.61	294.33	0.21	-61.40
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CC=N1	REAL250004950826	0	32	0.0	-73.46	297.01	-2.04	-75.50
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950827	0	35	0.0	-71.07	307.40	0.17	-70.90
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950830	1	38	0.0	-50.64	321.24	-0.44	-51.08
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950831	0	36	0.0	-65.36	306.04	-0.82	-66.18
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2CCC1[NH2+]C2	REAL250004950832	0	37	0.0	-65.74	300.21	0.34	-65.40
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950833	0	38	0.0	-46.00	308.32	-0.67	-46.67
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1CSC[NH2+]1	REAL250004950834	1	28	0.0	-44.32	265.80	-1.24	-45.56
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950835	0	33	0.0	-49.25	280.66	-0.43	-49.68
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950837	1	36	0.0	-56.07	303.01	-0.81	-56.88
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CCOC1	REAL250004950838	1	34	0.0	-50.30	295.40	-3.10	-53.40
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950839	0	38	0.0	-47.37	312.93	-0.52	-47.89
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950841	0	31	0.0	-43.18	271.89	-3.90	-47.08
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C2[NH2+]CCOC21	REAL250004950842	1	32	0.0	-52.88	272.80	-1.56	-54.44
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950843	0	33	0.0	-46.40	292.72	-3.34	-49.74
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C2CCC[NH2+]C21	REAL250004950844	0	34	0.0	-64.34	292.50	0.25	-64.09
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950845	1	30	0.0	-49.51	271.37	-1.61	-51.12
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950846	1	36	0.0	-57.08	298.72	-0.84	-57.92
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950847	0	36	0.0	-60.49	298.48	-0.36	-60.85
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950848	0	32	0.0	-81.00	296.70	-2.00	-83.00
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950849	1	34	0.0	-54.08	299.31	-3.03	-57.11
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950850	0	34	0.0	-65.77	289.17	-2.44	-68.21
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950851	0	32	0.0	-72.50	281.34	-1.98	-74.48
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C[NH2+]CC12CCC2	REAL250004950852	0	37	0.0	-65.14	309.47	0.29	-64.85
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950853	0	36	0.0	-64.44	308.09	0.49	-63.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950854	0	30	0.0	-53.69	272.65	-0.96	-54.65
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950855	1	35	0.0	-50.39	303.68	-0.96	-51.35
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[C@H](O)C1	REAL250004950857	1	34	0.0	-56.12	293.69	-4.80	-60.92
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12COC(C[NH2+]1)C2	REAL250004950859	0	32	0.0	-51.60	282.16	-2.66	-54.26
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950860	0	33	0.0	-72.03	285.33	-1.49	-73.52
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=CC[NH2+]C1	REAL250004950861	0	28	0.0	-70.91	259.87	-1.35	-72.26
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=CCC[NH2+]C1	REAL250004950862	0	31	0.0	-70.02	275.07	-0.46	-70.48
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950863	1	30	0.0	-49.84	273.92	-1.97	-51.81
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950865	0	37	0.0	-85.95	306.20	-0.52	-86.47
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1CCC[NH2+]C1	REAL250004950867	0	33	0.0	-66.32	283.62	-0.52	-66.84
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950868	0	34	0.0	-73.69	301.22	-0.87	-74.56
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004950869	0	37	0.0	-64.50	314.07	0.73	-63.77
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CC(C[NH2+]1)CCC2	REAL250004950870	0	37	0.0	-50.20	300.06	0.59	-49.61
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=CO1	REAL250004950871	0	30	0.0	-57.68	281.00	-2.21	-59.89
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004950872	0	37	0.0	-45.12	307.83	0.71	-44.41
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950873	0	36	0.0	-54.47	298.30	0.02	-54.45
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950874	0	37	0.0	-43.69	317.24	1.01	-42.68
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950876	1	34	0.0	-54.12	299.47	-3.05	-57.17
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950877	0	36	0.0	-48.28	293.90	0.24	-48.04
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950878	0	36	0.0	-66.69	304.47	0.08	-66.61
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950879	0	30	0.0	-79.16	287.19	-1.92	-81.08
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950880	0	33	0.0	-46.40	285.57	-0.72	-47.12
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950881	0	33	0.0	-45.65	289.74	-0.93	-46.58
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950882	0	33	0.0	-46.09	291.59	-0.25	-46.34
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C[NH2+]1	REAL250004950883	0	36	0.0	-47.90	298.55	0.30	-47.60
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)OC=C1	REAL250004950884	0	30	0.0	-55.06	279.38	-2.27	-57.33
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)[NH2+]C1	REAL250004950885	0	36	0.0	-44.53	305.04	0.27	-44.26
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950886	1	35	0.0	-53.75	290.38	-1.33	-55.08
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2(CCC2)C[NH2+]1	REAL250004950887	0	37	0.0	-47.20	312.38	0.61	-46.59
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1(CF)CC[NH2+]C1	REAL250004950888	0	33	0.0	-48.86	289.22	-0.68	-49.54
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)[NH2+]C1	REAL250004950889	0	36	0.0	-50.71	297.53	0.05	-50.66
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950890	0	33	0.0	-71.74	297.42	-3.10	-74.84
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1[NH2+]CCC12CC2	REAL250004950891	0	34	0.0	-47.96	293.63	0.34	-47.62
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004950892	0	37	0.0	-50.13	300.65	0.59	-49.54
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950894	0	34	0.0	-73.24	301.04	-0.90	-74.14
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950895	0	33	0.0	-71.71	293.10	-1.29	-73.00
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950896	0	36	0.0	-76.90	312.03	-0.52	-77.42
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950897	0	33	0.0	-75.28	289.80	-1.37	-76.65
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004950898	0	33	0.0	-61.61	286.84	-1.50	-63.11
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950899	1	32	0.0	-44.48	293.82	-2.36	-46.84
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC12CCC2	REAL250004950900	0	37	0.0	-65.31	317.86	0.14	-65.17
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)[NH2+]1	REAL250004950901	0	36	0.0	-42.94	304.74	0.47	-42.47
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950902	0	37	0.0	-49.87	300.80	0.24	-49.63
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CC1CC[NH2+]CC2	REAL250004950903	0	37	0.0	-71.30	307.23	0.78	-70.52
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2(C1)CCC[NH2+]2	REAL250004950904	0	37	0.0	-61.36	314.15	0.56	-60.80
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950905	0	35	0.0	-68.99	300.58	-0.95	-69.94
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950906	0	33	0.0	-68.59	291.07	-1.05	-69.64
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950907	0	32	0.0	-58.27	286.09	-0.56	-58.83
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC2CC21	REAL250004950908	1	37	0.0	-55.79	307.23	-0.29	-56.08
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950909	0	36	0.0	-72.69	304.37	-0.85	-73.54
CC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC[NH2+]C1	REAL250004950911	0	36	0.0	-70.25	304.20	-0.04	-70.29
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950912	0	36	0.0	-46.57	305.99	-0.05	-46.62
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950913	0	36	0.0	-45.63	306.15	0.02	-45.61
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCO1	REAL250004950914	0	34	0.0	-55.89	293.87	-2.72	-58.61
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC=CC1	REAL250004950915	1	31	0.0	-54.71	276.53	-1.48	-56.19
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950916	0	29	0.0	-71.94	270.63	-2.45	-74.39
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950917	0	38	0.0	-73.59	312.87	-0.37	-73.96
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CCCC1	REAL250004950918	1	36	0.0	-54.29	298.23	-0.38	-54.67
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1[NH2+]CCC12CCC2	REAL250004950920	0	37	0.0	-48.52	304.53	0.86	-47.66
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[C@@H]([NH3+])C1	REAL250004950921	0	36	0.0	-71.74	304.67	-0.99	-72.73
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950922	1	36	0.0	-52.70	316.21	-2.48	-55.18
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950923	0	36	0.0	-45.68	306.22	0.01	-45.67
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CO1	REAL250004950924	0	34	0.0	-74.46	297.54	-3.14	-77.60
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950925	0	33	0.0	-57.78	298.89	-0.01	-57.79
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950926	0	36	0.0	-71.14	301.41	0.18	-70.96
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950927	1	38	0.0	-47.65	310.47	-0.53	-48.18
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950928	0	36	0.0	-72.69	304.37	-0.85	-73.54
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950931	0	32	0.0	-87.84	297.61	-2.11	-89.95
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=NO1	REAL250004950932	1	29	0.0	-87.63	279.10	-2.87	-90.50
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950933	0	33	0.0	-66.28	285.21	-1.53	-67.81
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1(C2CC2)CC[NH2+]C1	REAL250004950934	0	37	0.0	-63.88	306.69	0.86	-63.02
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950935	0	37	0.0	-49.26	296.41	-0.20	-49.46
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1[NH2+]CCC1C1CC1	REAL250004950936	0	37	0.0	-50.18	312.96	0.86	-49.32
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)C[C@@H]12	REAL250004950938	0	31	0.0	-71.86	281.27	-1.36	-73.22
N#CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC[NH2+]C1	REAL250004950939	1	34	0.0	-60.55	299.54	-0.59	-61.14
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950941	0	38	0.0	-47.67	316.92	-0.39	-48.06
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004950942	0	34	0.0	-51.58	290.07	-1.29	-52.87
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950943	0	30	0.0	-73.97	283.35	-3.98	-77.95
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=NN1	REAL250004950943	1	30	0.0	-90.26	283.26	-3.97	-94.23
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950944	0	36	0.0	-42.62	301.69	0.48	-42.14
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004950945	0	37	0.0	-73.87	307.43	0.36	-73.51
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950947	0	35	0.0	-47.42	294.92	-1.15	-48.57
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950948	0	35	0.0	-44.95	292.42	-1.06	-46.01
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950949	0	36	0.0	-43.65	301.70	0.48	-43.17
CC12CC(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)(C1)[NH2+]C2	REAL250004950950	0	34	0.0	-52.87	297.06	-0.28	-53.15
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950951	0	38	0.0	-47.92	316.79	-0.54	-48.46
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950952	0	36	0.0	-71.17	301.40	0.19	-70.98
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C[NH2+]C2	REAL250004950954	0	34	0.0	-66.17	295.76	-0.07	-66.24
CC(C)(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1=CC[NH2+]C1	REAL250004950955	0	37	0.0	-61.84	314.62	0.34	-61.50
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1(C2CCC[NH2+]2)CC1	REAL250004950956	0	37	0.0	-66.63	312.24	1.39	-65.24
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950957	0	34	0.0	-48.77	284.67	-3.17	-51.94
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950958	0	32	0.0	-46.41	278.27	-1.67	-48.08
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950959	0	32	0.0	-47.48	278.27	-1.67	-49.15
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950960	0	33	0.0	-56.61	285.91	-1.54	-58.15
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC=CCC1	REAL250004950961	1	37	0.0	-51.06	310.55	0.22	-50.84
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)(C1)OC2	REAL250004950962	0	32	0.0	-79.27	287.37	-3.69	-82.96
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2(C1)CC[NH2+]C2	REAL250004950965	0	37	0.0	-74.18	313.79	0.59	-73.59
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950967	0	33	0.0	-74.18	301.15	-2.12	-76.30
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950970	1	32	0.0	-50.28	282.17	-1.74	-52.02
CC1(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[NH2+]C1	REAL250004950971	0	36	0.0	-58.86	299.79	-0.20	-59.06
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950972	0	32	0.0	-67.30	286.50	-1.92	-69.22
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950973	0	33	0.0	-54.63	285.98	-1.05	-55.68
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950974	0	34	0.0	-63.84	291.66	-1.20	-65.04
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004950975	0	34	0.0	-76.04	290.94	-0.12	-76.16
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CO1	REAL250004950976	0	34	0.0	-71.00	296.67	-3.08	-74.08
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)C[C@H]12	REAL250004950977	0	37	0.0	-77.99	305.07	-0.23	-78.22
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=CC[NH2+]CCC1	REAL250004950978	0	34	0.0	-73.59	289.93	0.21	-73.38
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC[NH2+]C12CCC2	REAL250004950979	0	37	0.0	-61.19	308.91	0.45	-60.74
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC([NH3+])C1	REAL250004950980	0	33	0.0	-70.13	288.23	-1.56	-71.69
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950981	0	34	0.0	-74.21	300.10	-0.66	-74.87
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=COC2=C1C[NH2+]C2	REAL250004950982	1	31	0.0	-75.03	287.62	-0.89	-75.92
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)C21	REAL250004950983	0	37	0.0	-62.93	299.31	-0.18	-63.11
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950984	0	36	0.0	-59.91	300.49	-0.17	-60.08
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004950985	0	36	0.0	-68.90	305.78	-0.95	-69.85
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC=CC1	REAL250004950986	0	34	0.0	-59.95	291.02	-0.18	-60.13
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2CC1C[NH2+]C2	REAL250004950987	0	37	0.0	-39.50	292.10	1.03	-38.47
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC[NH2+]C12CC2	REAL250004950988	0	34	0.0	-60.89	295.16	-0.05	-60.94
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950989	0	33	0.0	-82.56	294.50	-1.34	-83.90
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950990	0	33	0.0	-73.10	295.80	-1.29	-74.39
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)C[C@H]12	REAL250004950991	0	31	0.0	-80.51	280.04	-1.34	-81.85
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C2	REAL250004950992	0	37	0.0	-56.43	305.87	-0.43	-56.86
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C=CC[NH2+]C1	REAL250004950993	0	31	0.0	-62.94	275.25	-0.65	-63.59
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950995	1	34	0.0	-44.44	292.18	-1.66	-46.10
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004950996	0	34	0.0	-45.89	287.86	-0.01	-45.90
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC2CC2C1	REAL250004950997	1	37	0.0	-51.12	314.71	0.23	-50.89
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004950998	0	33	0.0	-86.13	306.22	-2.29	-88.42
CC1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C[NH2+]1	REAL250004950999	0	33	0.0	-59.85	285.62	-0.63	-60.48
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951000	1	40	0.0	-43.56	317.08	-1.25	-44.81
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951001	1	40	0.0	-43.27	317.08	-1.25	-44.52
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951002	0	40	0.0	-41.10	317.51	-0.90	-42.00
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951003	0	38	0.0	-39.57	303.05	-0.33	-39.90
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951004	0	40	0.0	-41.37	317.52	-0.90	-42.27
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951005	0	41	0.0	-37.35	319.46	0.47	-36.88
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)[C@H]2C[C@H]21	REAL250004951006	0	39	0.0	-71.55	313.96	-0.76	-72.31
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004951007	0	41	0.0	-46.72	316.50	0.31	-46.41
O=C([N-]S(=O)(=O)C1CCCOC1)C12CCC1CC[NH2+]2	REAL250004951008	0	39	0.0	-44.51	308.52	-0.04	-44.55
O=C([N-]S(=O)(=O)C1CCCOC1)C12CC(C1)C[NH2+]2	REAL250004951010	0	36	0.0	-47.71	293.17	-0.77	-48.48
O=C([N-]S(=O)(=O)C1CCCOC1)C12CCC(C[NH2+]1)C2	REAL250004951011	0	39	0.0	-46.11	308.06	-0.22	-46.33
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951012	1	38	0.0	-44.91	312.73	-1.18	-46.09
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951013	0	43	0.0	-41.20	339.01	-0.12	-41.32
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951014	0	43	0.0	-41.47	339.01	-0.12	-41.59
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951015	0	41	0.0	-58.76	325.70	0.52	-58.24
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951016	0	38	0.0	-55.36	298.62	-0.70	-56.06
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CCC[NH2+]CC1	REAL250004951017	0	39	0.0	-71.61	307.60	0.37	-71.24
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951018	0	37	0.0	-66.92	295.59	-1.89	-68.81
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951019	0	43	0.0	-49.83	325.77	-1.12	-50.95
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951020	0	41	0.0	-50.51	318.76	-0.31	-50.82
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951021	0	35	0.0	-48.10	289.93	-2.02	-50.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951022	0	37	0.0	-60.05	290.29	-2.12	-62.17
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951023	0	36	0.0	-78.00	297.58	-1.42	-79.42
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951024	0	38	0.0	-44.73	304.55	-1.03	-45.76
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)[NH3+]	REAL250004951025	0	43	0.0	-45.43	322.75	-0.34	-45.77
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951026	1	38	0.0	-50.50	320.78	-1.23	-51.73
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951027	0	41	0.0	-71.85	316.75	-0.82	-72.67
CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC[NH2+]1	REAL250004951028	0	41	0.0	-45.60	317.51	0.61	-44.99
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951029	0	38	0.0	-58.87	307.65	-0.27	-59.14
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CO1	REAL250004951030	0	35	0.0	-76.19	302.66	-2.12	-78.31
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951032	0	38	0.0	-68.11	308.13	-2.54	-70.65
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951033	0	38	0.0	-59.51	308.53	-1.24	-60.75
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCCOC3)(C1)C2	REAL250004951034	0	39	0.0	-82.00	318.83	-0.75	-82.75
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951035	0	41	0.0	-55.80	319.23	0.20	-55.60
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951036	0	38	0.0	-69.69	307.96	-1.31	-71.00
O=C([N-]S(=O)(=O)C1CCCOC1)C(F)C1CC[NH2+]C1	REAL250004951037	0	38	0.0	-51.60	307.00	-0.62	-52.22
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951038	0	39	0.0	-58.49	314.13	-3.08	-61.57
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951040	0	38	0.0	-38.72	298.43	-1.24	-39.96
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951041	0	41	0.0	-66.73	321.97	-0.83	-67.56
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951042	0	41	0.0	-45.20	311.12	-0.85	-46.05
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951043	0	41	0.0	-56.38	315.60	-1.08	-57.46
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951044	0	41	0.0	-68.24	322.82	-0.78	-69.02
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[NH2+]1	REAL250004951045	0	41	0.0	-62.28	322.50	0.21	-62.07
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951046	0	35	0.0	-56.06	286.69	-1.88	-57.94
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951047	0	39	0.0	-63.32	309.31	-1.93	-65.25
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004951048	0	36	0.0	-42.49	291.97	-0.29	-42.78
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951049	0	36	0.0	-46.73	289.69	-2.17	-48.90
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951051	0	41	0.0	-52.34	335.51	0.99	-51.35
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=CO1	REAL250004951052	1	34	0.0	-55.54	293.26	-5.68	-61.22
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1(F)F	REAL250004951053	0	35	0.0	-57.75	298.26	-1.80	-59.55
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004951054	0	36	0.0	-44.06	287.05	-0.68	-44.74
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951055	0	41	0.0	-52.89	322.86	0.08	-52.81
O=C([N-]S(=O)(=O)C1CCCOC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004951056	0	39	0.0	-35.34	298.26	0.76	-34.58
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004951057	0	39	0.0	-58.30	301.77	-0.37	-58.67
O=C([N-]S(=O)(=O)C1CCCOC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004951058	0	39	0.0	-46.64	308.25	0.35	-46.29
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCC[NH2+]1	REAL250004951059	0	35	0.0	-40.94	282.45	-1.05	-41.99
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC[NH2+]CC1	REAL250004951060	0	38	0.0	-64.50	301.36	-0.46	-64.96
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951063	0	34	0.0	-64.93	281.91	-2.50	-67.43
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C1	REAL250004951064	0	38	0.0	-85.11	319.29	-0.16	-85.27
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCC[NH2+]C1	REAL250004951065	0	38	0.0	-60.10	301.26	-0.48	-60.58
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951066	1	37	0.0	-44.11	293.23	-1.91	-46.02
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951067	1	40	0.0	-45.39	316.43	-1.01	-46.40
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951068	0	37	0.0	-70.31	303.41	-1.71	-72.02
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951070	1	34	0.0	-43.53	278.43	-2.51	-46.04
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951072	0	43	0.0	-40.34	335.03	0.50	-39.84
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951074	0	43	0.0	-74.69	346.41	-0.15	-74.84
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004951076	1	38	0.0	-50.23	301.41	-1.35	-51.58
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951077	0	38	0.0	-75.46	319.43	-0.21	-75.67
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951078	0	40	0.0	-72.21	324.91	-0.93	-73.14
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951083	0	41	0.0	-62.47	319.16	0.20	-62.27
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951084	0	34	0.0	-54.56	282.15	-1.42	-55.98
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004951085	0	36	0.0	-41.55	292.65	-0.45	-42.00
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951086	1	38	0.0	-47.86	304.41	-0.96	-48.82
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951087	0	34	0.0	-41.90	277.56	-2.47	-44.37
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951088	1	40	0.0	-47.06	315.37	-1.15	-48.21
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC[NH2+]C1	REAL250004951089	0	35	0.0	-57.30	282.68	-1.32	-58.62
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951090	0	35	0.0	-64.86	297.83	-5.43	-70.29
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951091	0	40	0.0	-62.06	314.91	-2.65	-64.71
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951092	0	38	0.0	-40.80	313.96	0.43	-40.37
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951093	0	41	0.0	-58.52	315.45	-1.01	-59.53
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951094	0	38	0.0	-51.22	313.82	0.15	-51.07
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951096	0	37	0.0	-38.80	299.45	-0.61	-39.41
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951097	0	40	0.0	-51.28	321.01	-0.04	-51.32
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951098	0	35	0.0	-38.85	292.13	-0.37	-39.22
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1CCCC[NH2+]1	REAL250004951099	0	38	0.0	-39.24	301.37	-0.20	-39.44
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951100	1	38	0.0	-47.30	323.16	-1.28	-48.58
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951101	0	34	0.0	-41.02	277.48	-1.46	-42.48
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951102	1	37	0.0	-43.99	294.54	-1.57	-45.56
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1CCC[NH2+]1	REAL250004951103	0	35	0.0	-41.78	283.76	-1.13	-42.91
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1CCCC[NH2+]1	REAL250004951105	0	38	0.0	-39.40	301.34	-0.20	-39.60
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951106	1	38	0.0	-46.96	323.16	-1.28	-48.24
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951107	1	37	0.0	-44.18	293.23	-1.91	-46.09
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951108	1	40	0.0	-43.83	312.54	-0.94	-44.77
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004951109	0	36	0.0	-69.35	295.41	-0.45	-69.80
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951110	0	38	0.0	-39.14	302.80	-0.27	-39.41
O=C([N-]S(=O)(=O)C1CCCOC1)C1C[NH2+]CCO1	REAL250004951111	0	36	0.0	-62.86	293.45	-1.78	-64.64
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951112	0	34	0.0	-40.76	282.28	-1.12	-41.88
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951113	0	35	0.0	-64.88	286.61	-2.05	-66.93
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951114	1	37	0.0	-44.20	299.93	-1.74	-45.94
O=C([N-]S(=O)(=O)C1CCCOC1)C1CSC[NH2+]1	REAL250004951115	1	33	0.0	-40.09	284.25	-1.23	-41.32
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951116	1	38	0.0	-46.42	312.10	-3.45	-49.87
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951117	0	34	0.0	-41.06	277.48	-1.45	-42.51
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951118	1	40	0.0	-43.86	321.42	-0.96	-44.82
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951120	0	41	0.0	-64.98	319.15	0.18	-64.80
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951121	0	34	0.0	-60.20	277.80	-2.62	-62.82
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[NH2+]CC1	REAL250004951122	0	41	0.0	-53.22	315.23	-0.15	-53.37
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC[NH2+]C1	REAL250004951123	0	41	0.0	-43.02	315.19	0.09	-42.93
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[NH2+]C1	REAL250004951124	0	38	0.0	-58.53	301.99	-0.78	-59.31
CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[NH2+]C1	REAL250004951125	0	41	0.0	-50.54	313.68	0.45	-50.09
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951126	0	34	0.0	-42.16	277.43	-2.43	-44.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951127	0	34	0.0	-41.93	277.43	-2.43	-44.36
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951128	0	41	0.0	-75.78	322.13	-0.85	-76.63
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951129	0	41	0.0	-58.93	315.45	-1.01	-59.94
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951130	0	40	0.0	-40.83	312.67	-1.16	-41.99
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004951132	1	35	0.0	-49.90	284.15	-1.98	-51.88
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC[NH2+]1	REAL250004951134	0	38	0.0	-45.47	301.93	-0.52	-45.99
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951135	0	39	0.0	-39.42	310.53	-1.92	-41.34
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951138	0	35	0.0	-61.29	294.22	-2.94	-64.23
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951139	0	40	0.0	-61.95	316.36	-1.30	-63.25
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951140	0	37	0.0	-63.64	299.88	-1.77	-65.41
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCCC[NH2+]1	REAL250004951141	0	41	0.0	-38.22	313.51	0.16	-38.06
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951142	0	37	0.0	-58.48	292.48	-2.21	-60.69
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004951143	0	35	0.0	-78.53	302.35	-2.11	-80.64
O=C([N-]S(=O)(=O)C1CCCOC1)C12CCC(CC1)[NH2+]2	REAL250004951144	0	39	0.0	-42.05	307.97	-0.20	-42.25
O=C([N-]S(=O)(=O)C1CCCOC1)C1(F)CC[NH2+]C1	REAL250004951145	0	35	0.0	-57.03	288.80	-1.31	-58.34
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951146	0	40	0.0	-59.86	314.35	-2.91	-62.77
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951147	1	34	0.0	-43.71	278.43	-2.51	-46.22
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951148	0	38	0.0	-40.16	307.50	-0.93	-41.09
O=C([N-]S(=O)(=O)C1CCCOC1)C1C[NH2+]CC12CC2	REAL250004951150	0	39	0.0	-58.66	313.34	-0.11	-58.77
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951152	0	40	0.0	-67.49	306.86	-1.37	-68.86
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC12CC[NH2+]C2	REAL250004951153	0	39	0.0	-55.26	313.52	0.04	-55.22
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)C[NH2+]C1	REAL250004951154	0	35	0.0	-48.43	285.76	-1.55	-49.98
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951155	0	35	0.0	-64.22	290.52	-3.14	-67.36
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951156	0	33	0.0	-42.80	288.03	-0.63	-43.43
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951160	0	42	0.0	-54.11	335.24	-1.52	-55.63
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951161	1	43	0.0	-45.54	334.41	-0.36	-45.90
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951162	0	40	0.0	-40.12	321.57	0.31	-39.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004951163	0	38	0.0	-47.28	300.05	-0.26	-47.54
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951164	0	37	0.0	-39.37	299.17	-0.61	-39.98
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951165	0	40	0.0	-39.15	320.66	0.15	-39.00
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951166	0	38	0.0	-37.38	309.02	0.15	-37.23
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951167	0	39	0.0	-68.19	313.45	-1.24	-69.43
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951168	0	41	0.0	-41.86	311.52	0.26	-41.60
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951169	0	38	0.0	-63.32	302.94	-0.51	-63.83
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[NH2+]CCO1	REAL250004951170	0	36	0.0	-62.80	293.42	-1.77	-64.57
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004951172	0	38	0.0	-43.46	302.39	-1.36	-44.82
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)C[NH2+]CCO1	REAL250004951173	0	39	0.0	-44.71	307.56	-2.06	-46.77
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951174	1	38	0.0	-43.97	309.73	-0.92	-44.89
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951175	0	41	0.0	-64.57	325.22	0.30	-64.27
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951177	1	41	0.0	-43.72	334.24	-0.40	-44.12
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1C[NH2+]CCO1	REAL250004951178	0	36	0.0	-63.19	293.45	-1.78	-64.97
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951179	0	43	0.0	-39.49	326.07	-0.67	-40.16
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004951180	0	41	0.0	-54.14	316.28	-0.08	-54.22
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCC1	REAL250004951181	1	38	0.0	-44.94	306.14	-1.14	-46.08
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951182	0	37	0.0	-55.26	299.55	-0.74	-56.00
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951184	0	37	0.0	-40.57	296.35	-0.76	-41.33
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951185	0	35	0.0	-64.68	286.61	-2.05	-66.73
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC[NH2+]1	REAL250004951186	0	41	0.0	-47.64	314.26	0.26	-47.38
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951187	0	37	0.0	-61.25	294.09	-1.99	-63.24
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951189	0	38	0.0	-42.71	310.87	-0.16	-42.87
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCC[NH2+]CC1	REAL250004951190	0	41	0.0	-68.52	312.75	-0.04	-68.56
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951191	0	41	0.0	-40.16	322.69	0.33	-39.83
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCC[NH2+]C1	REAL250004951192	0	41	0.0	-54.00	312.38	0.07	-53.93
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CC=N1	REAL250004951193	0	37	0.0	-67.30	314.75	-2.05	-69.35
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951194	0	40	0.0	-65.20	325.15	0.17	-65.03
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951197	1	43	0.0	-44.15	338.99	-0.45	-44.60
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951198	0	41	0.0	-62.42	322.83	-0.76	-63.18
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951199	0	43	0.0	-39.47	325.94	-0.64	-40.11
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1CSC[NH2+]1	REAL250004951200	1	33	0.0	-40.04	284.40	-1.26	-41.30
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951201	0	38	0.0	-42.77	298.50	-0.42	-43.19
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951203	1	41	0.0	-50.86	322.12	-0.76	-51.62
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCOC1	REAL250004951204	1	39	0.0	-44.72	313.10	-3.09	-47.81
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951205	0	43	0.0	-40.81	330.54	-0.48	-41.29
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951207	0	36	0.0	-39.65	289.60	-3.90	-43.55
O=C([N-]S(=O)(=O)C1CCCOC1)C1C2[NH2+]CCOC21	REAL250004951208	1	37	0.0	-48.34	290.56	-1.55	-49.89
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951209	0	38	0.0	-40.11	310.46	-3.34	-43.45
O=C([N-]S(=O)(=O)C1CCCOC1)C1C2CCC[NH2+]C21	REAL250004951210	0	39	0.0	-45.95	297.68	0.67	-45.28
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951211	1	35	0.0	-43.84	289.11	-1.63	-45.47
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951212	1	41	0.0	-51.62	316.48	-0.85	-52.47
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951213	0	41	0.0	-58.13	317.89	-0.32	-58.45
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951214	0	37	0.0	-74.79	314.44	-2.02	-76.81
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951215	1	39	0.0	-48.16	316.95	-3.00	-51.16
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951216	0	39	0.0	-61.47	306.80	-2.42	-63.89
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951217	0	37	0.0	-66.47	299.08	-2.00	-68.47
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951218	0	41	0.0	-58.21	325.82	0.55	-57.66
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951219	0	34	0.0	-41.13	277.48	-1.45	-42.58
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951220	0	35	0.0	-48.56	288.23	-0.54	-49.10
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951221	1	40	0.0	-44.09	321.43	-0.96	-45.05
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[C@H](O)C1	REAL250004951223	1	39	0.0	-49.72	311.30	-4.78	-54.50
O=C([N-]S(=O)(=O)C1CCCOC1)C12COC(C[NH2+]1)C2	REAL250004951225	0	37	0.0	-45.58	299.91	-2.67	-48.25
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951226	0	38	0.0	-65.85	303.16	-1.51	-67.36
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CC[NH2+]C1	REAL250004951227	0	33	0.0	-64.82	277.62	-1.37	-66.19
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CCC[NH2+]C1	REAL250004951228	0	36	0.0	-64.27	292.67	-0.43	-64.70
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951229	1	35	0.0	-43.73	291.66	-1.97	-45.70
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1CCC[NH2+]C1	REAL250004951232	0	38	0.0	-56.61	301.52	-0.56	-57.17
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951233	0	39	0.0	-68.03	318.98	-0.88	-68.91
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=CO1	REAL250004951234	0	35	0.0	-51.46	298.75	-2.21	-53.67
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951235	0	41	0.0	-60.46	322.08	0.12	-60.34
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951236	1	39	0.0	-47.88	317.04	-3.01	-50.89
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951237	0	41	0.0	-41.78	311.50	0.26	-41.52
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951238	0	41	0.0	-60.09	322.08	0.11	-59.98
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951239	0	35	0.0	-73.30	304.94	-1.92	-75.22
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951240	0	38	0.0	-40.16	303.32	-0.72	-40.88
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951241	0	38	0.0	-40.17	307.50	-0.93	-41.10
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951242	0	38	0.0	-39.90	309.41	-0.08	-39.98
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C[NH2+]1	REAL250004951243	0	41	0.0	-45.88	316.22	0.13	-45.75
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)OC=C1	REAL250004951244	0	35	0.0	-48.90	297.14	-2.29	-51.19
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)[NH2+]C1	REAL250004951245	0	41	0.0	-44.39	315.16	0.08	-44.31
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951246	1	40	0.0	-47.36	308.10	-1.33	-48.69
O=C([N-]S(=O)(=O)C1CCCOC1)C1(CF)CC[NH2+]C1	REAL250004951247	0	38	0.0	-58.83	306.19	-0.41	-59.24
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)[NH2+]C1	REAL250004951248	0	41	0.0	-44.02	315.13	0.09	-43.93
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951249	0	38	0.0	-66.22	315.17	-3.11	-69.33
O=C([N-]S(=O)(=O)C1CCCOC1)C1[NH2+]CCC12CC2	REAL250004951250	0	39	0.0	-42.22	311.33	0.35	-41.87
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951252	0	39	0.0	-67.62	318.89	-0.84	-68.46
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951253	0	38	0.0	-65.73	310.85	-1.30	-67.03
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951254	0	41	0.0	-71.47	329.77	-0.53	-72.00
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951255	0	38	0.0	-68.54	307.42	-1.35	-69.89
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004951256	0	38	0.0	-52.04	302.75	-1.57	-53.61
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951257	1	37	0.0	-38.16	311.43	-2.32	-40.48
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)[NH2+]1	REAL250004951258	0	41	0.0	-36.99	322.50	0.46	-36.53
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951259	0	40	0.0	-62.53	318.33	-0.96	-63.49
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951260	0	38	0.0	-62.97	308.68	-1.02	-63.99
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951261	0	37	0.0	-52.28	303.84	-0.57	-52.85
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951262	0	41	0.0	-66.73	321.97	-0.83	-67.56
CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC[NH2+]C1	REAL250004951264	0	41	0.0	-54.27	321.02	-0.07	-54.34
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951265	0	41	0.0	-40.02	323.93	0.03	-39.99
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951266	0	41	0.0	-40.27	323.78	0.05	-40.22
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCO1	REAL250004951267	0	39	0.0	-49.58	310.89	-2.69	-52.27
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC=CC1	REAL250004951268	1	36	0.0	-49.28	294.38	-1.51	-50.79
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951269	0	34	0.0	-65.30	288.38	-2.46	-67.76
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951270	0	43	0.0	-67.86	330.24	-0.38	-68.24
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCCC1	REAL250004951271	1	41	0.0	-45.03	321.39	-0.45	-45.48
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[C@@H]([NH3+])C1	REAL250004951273	0	41	0.0	-65.19	322.33	-0.95	-66.14
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951274	1	41	0.0	-46.14	333.95	-2.48	-48.62
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951275	0	41	0.0	-40.06	323.81	0.04	-40.02
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)CO1	REAL250004951276	0	39	0.0	-65.80	314.62	-3.12	-68.92
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951277	0	38	0.0	-51.77	316.63	-0.01	-51.78
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951278	0	41	0.0	-64.98	319.02	0.21	-64.77
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951279	1	43	0.0	-41.65	327.58	-0.53	-42.18
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951280	0	41	0.0	-66.79	322.12	-0.85	-67.64
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951282	0	37	0.0	-81.40	315.35	-2.12	-83.52
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=NO1	REAL250004951284	1	34	0.0	-81.58	296.84	-2.88	-84.46
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951285	0	38	0.0	-59.78	304.27	-1.57	-61.35
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCCOC3)C[C@@H]12	REAL250004951287	0	36	0.0	-66.93	298.91	-1.33	-68.26
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951290	0	43	0.0	-42.66	334.50	-0.55	-43.21
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004951291	0	39	0.0	-47.64	307.82	-1.30	-48.94
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951292	0	35	0.0	-67.76	301.10	-3.99	-71.75
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=NN1	REAL250004951292	1	35	0.0	-83.99	301.00	-3.98	-87.97
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951293	0	41	0.0	-37.11	319.44	0.47	-36.64
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951295	0	40	0.0	-40.83	312.54	-1.13	-41.96
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951296	0	40	0.0	-39.74	310.03	-1.03	-40.77
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951297	0	41	0.0	-37.18	319.48	0.46	-36.72
CC12CC(C(=O)[N-]S(=O)(=O)C3CCCOC3)(C1)[NH2+]C2	REAL250004951298	0	39	0.0	-47.02	314.74	-0.27	-47.29
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951299	0	43	0.0	-41.17	334.66	-0.39	-41.56
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951300	0	41	0.0	-65.01	319.16	0.18	-64.83
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CCCOC1)C[NH2+]C2	REAL250004951302	0	39	0.0	-64.92	311.88	0.03	-64.89
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951303	0	39	0.0	-43.28	302.29	-3.13	-46.41
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951304	0	37	0.0	-40.97	296.02	-1.67	-42.64
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951305	0	37	0.0	-41.14	296.02	-1.67	-42.81
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951306	0	38	0.0	-53.46	302.82	-1.49	-54.95
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CCCOC3)(C1)OC2	REAL250004951307	0	37	0.0	-72.85	304.88	-3.65	-76.50
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951311	1	37	0.0	-44.20	299.92	-1.74	-45.94
CC1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CC[NH2+]C1	REAL250004951312	0	41	0.0	-53.38	317.53	-0.20	-53.58
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951313	0	37	0.0	-66.59	300.01	-1.89	-68.48
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951314	0	38	0.0	-44.23	302.20	-0.45	-44.68
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951315	0	39	0.0	-56.46	309.29	-1.16	-57.62
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004951316	0	39	0.0	-70.09	308.40	-0.09	-70.18
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)CO1	REAL250004951317	0	39	0.0	-66.20	314.56	-3.11	-69.31
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CC[NH2+]CCC1	REAL250004951318	0	39	0.0	-67.83	307.65	0.19	-67.64
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC([NH3+])C1	REAL250004951319	0	38	0.0	-66.09	305.18	-1.54	-67.63
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951320	0	39	0.0	-68.65	317.86	-0.66	-69.31
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951321	0	41	0.0	-53.41	318.26	-0.19	-53.60
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004951322	0	41	0.0	-64.45	323.42	-0.92	-65.37
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC=CC1	REAL250004951323	0	39	0.0	-53.00	308.77	-0.19	-53.19
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC[NH2+]C12CC2	REAL250004951324	0	39	0.0	-54.52	312.92	-0.07	-54.59
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951325	0	38	0.0	-76.54	312.17	-1.29	-77.83
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951326	0	38	0.0	-68.18	313.40	-1.25	-69.43
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCCOC3)C[C@H]12	REAL250004951327	0	36	0.0	-74.97	297.78	-1.34	-76.31
O=C([N-]S(=O)(=O)C1CCCOC1)C1C=CC[NH2+]C1	REAL250004951328	0	36	0.0	-56.96	292.88	-0.63	-57.59
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951330	1	39	0.0	-39.00	309.94	-1.68	-40.68
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004951331	0	39	0.0	-40.47	305.02	0.02	-40.45
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C[NH2+]1	REAL250004951332	0	38	0.0	-54.57	303.19	-0.59	-55.16
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951333	0	32	0.0	-63.96	291.57	-1.71	-65.67
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004951334	0	30	0.0	-45.76	286.01	-1.84	-47.60
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951335	0	32	0.0	-40.35	287.17	-1.70	-42.05
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951336	0	30	0.0	-54.24	282.77	-1.72	-55.96
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CCC[NH2+]1	REAL250004951337	0	30	0.0	-39.31	278.55	-0.94	-40.25
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951338	0	29	0.0	-62.14	277.89	-2.36	-64.50
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951339	1	26	0.0	-43.70	255.57	-3.12	-46.82
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951340	1	32	0.0	-42.36	290.52	-1.43	-43.79
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951341	0	32	0.0	-66.93	299.39	-1.57	-68.50
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951342	1	29	0.0	-42.17	274.39	-2.37	-44.54
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951344	0	26	0.0	-41.03	256.58	-1.82	-42.85
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951346	0	29	0.0	-52.14	278.13	-1.28	-53.42
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951347	0	29	0.0	-41.40	273.54	-2.29	-43.69
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC[NH2+]C1	REAL250004951348	0	30	0.0	-54.16	279.60	-1.16	-55.32
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951349	0	32	0.0	-37.42	295.43	-0.47	-37.89
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951350	0	30	0.0	-37.38	288.25	-0.26	-37.64
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951351	1	26	0.0	-43.73	255.57	-3.12	-46.85
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951352	0	29	0.0	-39.76	273.45	-1.31	-41.07
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951353	1	32	0.0	-43.11	289.60	-1.76	-44.87
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)[C@@H]1CCC[NH2+]1	REAL250004951354	0	30	0.0	-40.32	279.76	-1.00	-41.32
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951355	1	26	0.0	-43.66	255.57	-3.12	-46.78
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951356	1	32	0.0	-42.64	289.20	-1.76	-44.40
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951357	0	29	0.0	-39.33	278.26	-0.97	-40.30
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)C1	REAL250004951358	0	30	0.0	-62.45	282.72	-1.94	-64.39
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951359	1	32	0.0	-43.06	295.90	-1.60	-44.66
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951360	0	29	0.0	-39.80	273.46	-1.32	-41.12
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951361	0	29	0.0	-58.17	273.78	-2.47	-60.64
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951362	0	29	0.0	-41.40	273.55	-2.29	-43.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951363	0	29	0.0	-41.40	273.53	-2.29	-43.69
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CCC1	REAL250004951364	1	30	0.0	-46.62	280.13	-1.83	-48.45
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951365	0	30	0.0	-58.24	290.20	-2.67	-60.91
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951366	0	32	0.0	-61.01	295.86	-1.62	-62.63
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951367	0	32	0.0	-38.15	288.82	-1.66	-39.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951368	1	29	0.0	-42.63	274.39	-2.37	-45.00
CC1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)C[NH2+]C1	REAL250004951370	0	30	0.0	-51.06	281.15	-1.42	-52.48
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951371	0	30	0.0	-58.74	288.81	-2.94	-61.68
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951372	0	28	0.0	-41.28	284.01	-0.48	-41.76
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951373	0	32	0.0	-37.91	295.14	-0.47	-38.38
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951374	0	32	0.0	-52.93	295.53	-0.59	-53.52
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951375	0	32	0.0	-39.36	292.32	-0.59	-39.95
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)C1	REAL250004951376	0	30	0.0	-60.52	282.12	-1.97	-62.49
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951377	0	32	0.0	-59.05	290.07	-1.84	-60.89
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC1	REAL250004951378	1	30	0.0	-45.67	281.96	-1.65	-47.32
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951379	0	32	0.0	-63.76	295.06	-1.84	-65.60
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951380	0	29	0.0	-39.80	273.45	-1.31	-41.11
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004951381	0	30	0.0	-44.39	286.36	-0.83	-45.22
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=CC[NH2+]C1	REAL250004951382	0	28	0.0	-60.98	273.60	-1.23	-62.21
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951383	1	30	0.0	-42.34	287.64	-1.83	-44.17
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951386	0	32	0.0	-50.05	299.82	-0.43	-50.48
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951387	0	29	0.0	-63.03	284.36	-2.32	-65.35
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951393	0	32	0.0	-40.43	292.00	-1.49	-41.92
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951394	0	32	0.0	-40.38	291.98	-1.49	-41.87
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951396	1	32	0.0	-43.04	295.89	-1.60	-44.64
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951397	0	27	0.0	-59.42	266.75	-2.40	-61.82
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951398	0	33	0.0	-68.28	302.39	0.37	-67.91
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951399	1	30	0.0	-47.86	280.45	-0.45	-48.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951400	1	33	0.0	-46.54	298.91	0.36	-46.18
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951402	0	30	0.0	-44.96	281.07	0.91	-44.05
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951404	0	33	0.0	-57.56	302.63	1.45	-56.11
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951405	0	33	0.0	-45.41	298.04	0.44	-44.97
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951406	1	30	0.0	-47.71	280.08	-0.39	-48.10
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951407	0	33	0.0	-43.84	297.97	1.42	-42.42
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951408	1	30	0.0	-48.08	280.47	-0.45	-48.53
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951409	0	33	0.0	-43.40	302.76	1.76	-41.64
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951410	0	33	0.0	-43.87	297.95	1.42	-42.45
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951411	0	33	0.0	-63.51	298.28	0.26	-63.25
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951412	0	33	0.0	-45.41	298.04	0.44	-44.97
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951413	0	33	0.0	-45.19	298.05	0.44	-44.75
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951414	1	33	0.0	-46.21	298.92	0.36	-45.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951415	0	33	0.0	-43.76	297.97	1.41	-42.35
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951416	0	31	0.0	-65.21	291.22	0.33	-64.88
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951417	0	35	0.0	-74.23	307.93	-0.74	-74.97
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951418	1	32	0.0	-53.20	285.61	-1.50	-54.70
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951419	1	35	0.0	-52.38	304.45	-0.75	-53.13
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951421	0	32	0.0	-50.43	286.62	-0.21	-50.64
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951423	0	35	0.0	-63.21	308.18	0.34	-62.87
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951424	0	35	0.0	-51.58	303.59	-0.68	-52.26
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951425	1	32	0.0	-53.08	286.00	-1.56	-54.64
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951426	0	35	0.0	-48.15	304.28	0.27	-47.88
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951427	1	32	0.0	-53.40	285.61	-1.50	-54.90
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951428	0	35	0.0	-48.88	308.31	0.65	-48.23
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951429	0	35	0.0	-49.46	303.51	0.31	-49.15
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951430	0	35	0.0	-69.45	303.83	-0.85	-70.30
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951431	0	35	0.0	-51.61	303.59	-0.68	-52.29
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951432	0	35	0.0	-51.62	303.59	-0.68	-52.30
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951433	1	35	0.0	-50.76	305.22	-0.79	-51.55
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951434	0	35	0.0	-49.29	303.51	0.30	-48.99
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951438	0	33	0.0	-71.04	296.79	-0.78	-71.82
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951439	1	34	0.0	-47.57	291.62	-3.51	-51.08
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951440	1	34	0.0	-49.63	291.43	-3.30	-52.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951441	0	34	0.0	-45.56	292.06	-3.13	-48.69
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951442	0	32	0.0	-43.59	278.11	-2.55	-46.14
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951443	0	34	0.0	-46.20	292.06	-3.13	-49.33
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)CC12	REAL250004951444	0	36	0.0	-75.95	297.41	-2.50	-78.45
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951445	0	35	0.0	-42.01	293.99	-1.75	-43.76
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)[C@H]2C[C@H]21	REAL250004951446	0	33	0.0	-74.30	288.66	-3.06	-77.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250004951447	0	35	0.0	-48.78	291.73	-1.96	-50.74
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CCC1CC[NH2+]2	REAL250004951448	0	33	0.0	-48.90	282.08	-2.21	-51.11
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CC(C1)C[NH2+]2	REAL250004951450	0	30	0.0	-50.02	267.58	-3.07	-53.09
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CCC(C[NH2+]1)C2	REAL250004951451	0	33	0.0	-47.55	282.54	-2.46	-50.01
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CC1C[NH2+]CCC2	REAL250004951452	0	36	0.0	-68.57	299.47	-1.55	-70.12
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951453	1	32	0.0	-49.33	287.28	-3.44	-52.77
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951454	0	37	0.0	-45.68	313.55	-2.35	-48.03
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)S1	REAL250004951455	0	29	0.0	-83.36	285.58	-3.39	-86.75
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951456	0	37	0.0	-46.22	313.55	-2.35	-48.57
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951457	0	35	0.0	-62.39	300.38	-1.77	-64.16
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951458	0	32	0.0	-56.11	277.03	-2.84	-58.95
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CCC[NH2+]CC1	REAL250004951459	0	33	0.0	-74.14	282.24	-1.93	-76.07
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951460	0	31	0.0	-70.81	270.14	-4.11	-74.92
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951461	0	37	0.0	-69.97	300.51	-3.34	-73.31
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951462	0	38	0.0	-47.19	299.11	-2.74	-49.93
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951463	0	35	0.0	-61.68	293.12	-2.60	-64.28
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951464	1	35	0.0	-60.17	316.82	-2.71	-62.88
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951465	0	29	0.0	-51.91	264.58	-4.25	-56.16
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951466	0	31	0.0	-45.24	268.51	-4.18	-49.42
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951467	0	30	0.0	-80.67	272.26	-3.74	-84.41
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951469	0	32	0.0	-49.05	279.88	-3.33	-52.38
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C(C)[NH3+]	REAL250004951470	0	37	0.0	-48.40	300.32	-2.64	-51.04
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951471	1	32	0.0	-54.68	295.32	-3.49	-58.17
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951472	0	35	0.0	-70.34	292.92	-3.10	-73.44
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC12CCC[NH2+]C2	REAL250004951473	0	36	0.0	-48.51	305.67	-1.46	-49.97
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]1	REAL250004951474	0	35	0.0	-47.38	291.94	-1.62	-49.00
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951475	0	32	0.0	-62.89	282.33	-2.58	-65.47
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CO1	REAL250004951476	0	29	0.0	-79.28	277.21	-4.39	-83.67
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951478	0	32	0.0	-72.20	282.67	-4.72	-76.92
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951479	0	32	0.0	-63.67	283.14	-3.46	-67.13
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)(C1)C2	REAL250004951480	0	33	0.0	-84.61	293.37	-3.03	-87.64
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC2(CCC2)C1	REAL250004951481	1	36	0.0	-53.82	303.62	-2.42	-56.24
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951482	0	34	0.0	-83.72	304.81	-1.38	-85.10
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951483	0	35	0.0	-61.15	300.45	-2.12	-63.27
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951484	0	32	0.0	-73.35	282.50	-3.57	-76.92
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C(F)C1CC[NH2+]C1	REAL250004951485	0	32	0.0	-66.12	281.77	-2.76	-68.88
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951486	0	33	0.0	-54.06	284.87	-5.55	-59.61
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951488	0	32	0.0	-42.04	273.87	-3.58	-45.62
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951489	0	35	0.0	-70.98	296.65	-3.12	-74.10
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951490	0	35	0.0	-50.04	285.77	-3.05	-53.09
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951491	0	35	0.0	-61.38	290.12	-3.30	-64.68
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951492	0	38	0.0	-48.68	302.86	-2.58	-51.26
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951493	0	35	0.0	-72.00	297.52	-3.02	-75.02
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[NH2+]1	REAL250004951494	0	35	0.0	-65.85	297.80	-2.12	-67.97
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951495	0	29	0.0	-60.89	261.34	-4.12	-65.01
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2C=CC1[NH2+]C2	REAL250004951496	0	34	0.0	-61.96	288.00	-2.02	-63.98
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCC(C2CC2)[NH2+]1	REAL250004951497	0	36	0.0	-40.37	309.32	-1.17	-41.54
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1[NH2+]CC12CCCC2	REAL250004951498	0	36	0.0	-46.50	300.52	-1.93	-48.43
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951499	0	33	0.0	-62.76	283.79	-4.04	-66.80
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004951500	0	30	0.0	-46.75	267.39	-2.64	-49.39
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951501	0	36	0.0	-74.32	310.87	-1.43	-75.75
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004951502	0	34	0.0	-60.06	292.06	-4.29	-64.35
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951503	0	30	0.0	-46.97	264.99	-4.35	-51.32
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)OC(C[NH3+])=C1	REAL250004951505	0	32	0.0	-82.20	294.80	-3.71	-85.91
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951506	0	32	0.0	-49.78	289.81	-4.31	-54.09
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951507	0	35	0.0	-56.35	310.06	-1.27	-57.62
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951508	0	36	0.0	-61.31	307.49	-1.45	-62.76
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)N=CO1	REAL250004951509	1	28	0.0	-60.95	267.81	-7.91	-68.86
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1(F)F	REAL250004951510	0	29	0.0	-62.57	273.57	-4.05	-66.62
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004951511	0	36	0.0	-60.88	297.75	-1.81	-62.69
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951512	0	36	0.0	-63.24	313.46	-1.52	-64.76
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951513	0	38	0.0	-71.39	304.73	-2.19	-73.58
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004951514	0	30	0.0	-44.40	260.75	-2.84	-47.24
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951515	0	35	0.0	-58.74	298.18	-2.25	-60.99
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004951516	0	33	0.0	-38.20	274.32	-1.57	-39.77
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004951517	0	33	0.0	-61.36	276.09	-2.62	-63.98
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004951518	0	33	0.0	-47.92	282.91	-1.98	-49.90
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCC[NH2+]1	REAL250004951519	0	29	0.0	-44.95	257.90	-3.39	-48.34
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]CC1	REAL250004951520	0	32	0.0	-68.17	276.04	-2.76	-70.93
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1	REAL250004951523	0	32	0.0	-88.64	293.97	-2.46	-91.10
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCC[NH2+]C1	REAL250004951524	0	32	0.0	-62.54	275.92	-2.77	-65.31
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951525	1	31	0.0	-48.88	268.17	-4.16	-53.04
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951526	1	34	0.0	-48.19	291.94	-3.51	-51.70
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951527	0	31	0.0	-74.05	277.95	-3.97	-78.02
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951530	0	37	0.0	-45.69	308.87	-1.47	-47.16
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951532	0	37	0.0	-78.01	320.95	-2.41	-80.42
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250004951534	1	32	0.0	-52.71	277.62	-3.75	-56.46
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951535	0	32	0.0	-79.75	294.74	-2.52	-82.27
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951536	0	34	0.0	-75.88	299.45	-3.19	-79.07
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951541	0	35	0.0	-66.40	293.70	-2.03	-68.43
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004951542	0	30	0.0	-45.36	267.14	-2.69	-48.05
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951543	1	32	0.0	-49.25	279.73	-3.27	-52.52
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951544	1	34	0.0	-48.90	289.65	-3.45	-52.35
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]C1	REAL250004951545	0	29	0.0	-57.97	257.16	-3.51	-61.48
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC12CC[NH2+]CC2	REAL250004951546	0	36	0.0	-66.42	304.24	-1.46	-67.88
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951547	0	29	0.0	-68.70	272.37	-7.69	-76.39
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951548	0	34	0.0	-65.99	289.45	-4.87	-70.86
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951549	0	32	0.0	-44.82	289.27	-1.87	-46.69
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951550	0	35	0.0	-63.40	290.13	-3.27	-66.67
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951551	0	32	0.0	-55.16	289.14	-2.16	-57.32
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951553	0	31	0.0	-42.91	273.99	-2.86	-45.77
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951554	0	34	0.0	-55.20	295.55	-2.30	-57.50
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951555	0	29	0.0	-42.75	266.81	-2.66	-45.41
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1CCCC[NH2+]1	REAL250004951556	0	32	0.0	-43.48	276.80	-2.56	-46.04
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951557	1	32	0.0	-51.80	297.70	-3.54	-55.34
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951558	1	31	0.0	-48.28	268.17	-4.16	-52.44
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1CCC[NH2+]1	REAL250004951559	0	29	0.0	-45.75	258.29	-3.39	-49.14
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1CCCC[NH2+]1	REAL250004951561	0	32	0.0	-43.46	276.04	-2.50	-45.96
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951562	1	32	0.0	-51.36	298.48	-3.59	-54.95
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951563	1	31	0.0	-47.98	269.08	-3.83	-51.81
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951564	1	34	0.0	-48.43	287.87	-3.25	-51.68
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004951565	0	30	0.0	-72.60	269.75	-2.74	-75.34
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951566	0	32	0.0	-43.34	277.20	-2.49	-45.83
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951567	0	38	0.0	-70.20	316.13	-1.34	-71.54
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C[NH2+]CCO1	REAL250004951568	0	30	0.0	-65.48	268.11	-3.95	-69.43
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951569	0	29	0.0	-68.88	262.03	-4.40	-73.28
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951570	0	38	0.0	-73.32	316.13	-1.33	-74.65
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951571	1	31	0.0	-48.19	274.47	-4.01	-52.20
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CSC[NH2+]1	REAL250004951572	1	27	0.0	-42.35	257.71	-3.55	-45.90
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951573	1	32	0.0	-50.86	286.64	-5.71	-56.57
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951574	1	34	0.0	-48.11	295.96	-3.23	-51.34
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951576	0	35	0.0	-68.88	293.70	-2.04	-70.92
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[NH2+]CC1	REAL250004951577	0	35	0.0	-56.78	289.77	-2.35	-59.13
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]C1	REAL250004951578	0	35	0.0	-47.99	289.74	-2.13	-50.12
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[NH2+]C1	REAL250004951579	0	32	0.0	-59.16	276.58	-3.03	-62.19
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[NH2+]C1	REAL250004951580	0	35	0.0	-52.54	291.95	-1.82	-54.36
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951582	0	35	0.0	-79.27	296.66	-3.11	-82.38
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951583	0	35	0.0	-63.39	290.12	-3.27	-66.66
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951584	0	34	0.0	-45.27	287.21	-3.38	-48.65
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004951586	1	29	0.0	-52.15	258.17	-4.24	-56.39
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1COCC[NH2+]1	REAL250004951587	1	30	0.0	-43.22	267.96	-4.95	-48.17
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]1	REAL250004951588	0	32	0.0	-47.18	276.48	-2.77	-49.95
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951589	0	33	0.0	-44.23	285.07	-4.15	-48.38
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1COCC[NH2+]1	REAL250004951590	1	30	0.0	-43.44	267.18	-4.90	-48.34
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951592	0	29	0.0	-64.95	268.76	-5.08	-70.03
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CS1	REAL250004951593	1	28	0.0	-81.95	280.22	-5.60	-87.55
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951594	0	34	0.0	-65.13	290.82	-3.59	-68.72
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951596	0	31	0.0	-67.40	274.43	-4.03	-71.43
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]1	REAL250004951598	0	36	0.0	-46.84	306.43	-0.99	-47.83
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCCCC[NH2+]1	REAL250004951600	0	35	0.0	-42.08	288.82	-2.14	-44.22
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951601	0	31	0.0	-44.62	267.38	-4.06	-48.68
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004951603	0	29	0.0	-81.46	276.90	-4.38	-85.84
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CCC(CC1)[NH2+]2	REAL250004951604	0	33	0.0	-47.37	282.57	-2.59	-49.96
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1(F)CC[NH2+]C1	REAL250004951605	0	29	0.0	-58.49	264.03	-3.56	-62.05
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951606	0	34	0.0	-63.23	289.01	-5.18	-68.41
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951607	0	32	0.0	-44.97	277.86	-2.95	-47.92
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C[NH2+]CC12CC2	REAL250004951610	0	33	0.0	-62.96	288.76	-2.46	-65.42
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951612	0	34	0.0	-71.65	281.40	-3.54	-75.19
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC12CC[NH2+]C2	REAL250004951613	0	33	0.0	-59.81	290.00	-2.21	-62.02
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C[NH2+]C1	REAL250004951614	0	29	0.0	-57.76	259.71	-3.82	-61.58
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951615	0	29	0.0	-64.00	267.38	-5.34	-69.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951616	0	27	0.0	-46.63	262.57	-2.88	-49.51
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1([NH2+]C2CC2)CCC1	REAL250004951617	0	36	0.0	-48.92	304.16	-0.47	-49.39
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=N1	REAL250004951618	0	30	0.0	-71.20	284.30	-5.27	-76.47
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951622	0	36	0.0	-63.39	307.84	-3.82	-67.21
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951623	1	37	0.0	-49.67	308.68	-2.60	-52.27
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951624	0	34	0.0	-44.25	296.11	-1.94	-46.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004951625	0	32	0.0	-49.37	275.35	-2.56	-51.93
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951626	0	31	0.0	-43.56	273.71	-2.88	-46.44
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951627	0	34	0.0	-43.27	295.21	-2.12	-45.39
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951628	0	32	0.0	-41.45	283.69	-2.15	-43.60
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951630	0	33	0.0	-72.18	287.98	-3.42	-75.60
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951631	0	35	0.0	-46.92	286.17	-1.95	-48.87
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)N=N1	REAL250004951632	0	31	0.0	-88.32	293.52	-6.09	-94.41
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951633	0	32	0.0	-67.26	278.24	-2.78	-70.04
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1C[NH2+]CCO1	REAL250004951634	0	30	0.0	-65.47	268.10	-3.95	-69.42
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004951636	0	32	0.0	-47.65	276.92	-3.58	-51.23
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C[NH2+]CCO1	REAL250004951637	0	33	0.0	-49.88	282.11	-4.30	-54.18
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951638	1	32	0.0	-48.05	284.41	-3.22	-51.27
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951639	0	35	0.0	-69.59	300.36	-1.97	-71.56
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951641	1	35	0.0	-47.98	308.78	-2.66	-50.64
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1C[NH2+]CCO1	REAL250004951642	0	30	0.0	-65.48	268.10	-3.95	-69.43
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951643	0	37	0.0	-44.53	300.62	-2.89	-47.42
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250004951644	0	35	0.0	-54.57	291.59	-2.37	-56.94
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCC1	REAL250004951645	1	32	0.0	-48.89	280.87	-3.45	-52.34
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951646	0	31	0.0	-59.45	274.09	-2.99	-62.44
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951648	0	31	0.0	-45.08	270.83	-3.00	-48.08
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951649	0	29	0.0	-67.74	260.69	-4.38	-72.12
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC[NH2+]1	REAL250004951650	0	35	0.0	-48.89	288.78	-1.97	-50.86
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951651	0	31	0.0	-65.56	268.64	-4.25	-69.81
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951653	0	32	0.0	-47.84	286.19	-2.40	-50.24
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCC[NH2+]CC1	REAL250004951654	0	35	0.0	-71.75	288.06	-2.35	-74.10
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951655	0	35	0.0	-44.10	298.12	-2.02	-46.12
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCCC[NH2+]C1	REAL250004951656	0	35	0.0	-58.18	287.82	-2.29	-60.47
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CC=N1	REAL250004951657	0	31	0.0	-71.30	289.30	-4.31	-75.61
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951658	0	34	0.0	-68.91	299.69	-2.09	-71.00
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951661	1	37	0.0	-48.27	313.54	-2.71	-50.98
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951662	0	35	0.0	-59.12	292.73	-3.24	-62.36
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2CCC1[NH2+]C2	REAL250004951663	0	36	0.0	-42.73	292.70	-1.59	-44.32
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951664	0	37	0.0	-44.55	300.61	-2.89	-47.44
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951665	0	38	0.0	-43.74	317.90	-1.45	-45.19
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1CSC[NH2+]1	REAL250004951666	1	27	0.0	-42.36	257.01	-3.51	-45.87
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951667	0	32	0.0	-45.91	278.65	-2.81	-48.72
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951669	1	35	0.0	-52.75	297.46	-3.07	-55.82
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951670	1	38	0.0	-50.55	305.40	-2.34	-52.89
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCOC1	REAL250004951672	1	33	0.0	-55.83	280.81	-5.18	-61.01
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951673	0	37	0.0	-45.86	305.22	-2.75	-48.61
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951674	0	38	0.0	-60.77	316.97	-1.13	-61.90
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250004951676	0	38	0.0	-66.49	313.79	-2.31	-68.80
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951677	0	30	0.0	-43.57	264.17	-6.13	-49.70
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C2[NH2+]CCOC21	REAL250004951678	1	31	0.0	-61.10	275.95	-4.43	-65.53
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951679	0	32	0.0	-44.72	285.01	-5.57	-50.29
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C2CCC[NH2+]C21	REAL250004951680	0	33	0.0	-61.18	284.79	-2.02	-63.20
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951681	1	29	0.0	-51.45	260.53	-4.05	-55.50
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951682	1	35	0.0	-52.70	291.02	-3.07	-55.77
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951684	0	35	0.0	-56.24	290.77	-2.61	-58.85
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951685	0	31	0.0	-46.38	284.79	-5.83	-52.21
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951686	0	38	0.0	-62.62	301.06	-1.95	-64.57
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951687	0	31	0.0	-79.04	288.99	-4.29	-83.33
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951689	0	38	0.0	-60.49	316.20	-1.08	-61.57
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951690	1	38	0.0	-52.79	315.37	-2.63	-55.42
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)(C1)CO2	REAL250004951691	0	34	0.0	-76.55	300.35	-5.01	-81.56
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951693	0	38	0.0	-63.35	303.84	-2.56	-65.91
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCC1	REAL250004951694	0	38	0.0	-58.70	313.87	-2.07	-60.77
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951695	0	33	0.0	-76.02	288.75	-4.28	-80.30
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951696	0	31	0.0	-70.74	273.63	-4.25	-74.99
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C[NH2+]CC12CCC2	REAL250004951697	0	36	0.0	-64.22	302.52	-2.03	-66.25
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951698	0	35	0.0	-61.84	300.35	-1.71	-63.55
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951699	0	29	0.0	-50.43	263.53	-2.84	-53.27
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951700	1	34	0.0	-48.28	296.74	-3.28	-51.56
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]1	REAL250004951702	0	38	0.0	-59.92	315.13	-1.49	-61.41
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[C@H](O)C1	REAL250004951703	1	33	0.0	-50.83	285.95	-7.04	-57.87
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)[NH2+]C1	REAL250004951704	0	38	0.0	-42.28	311.55	-1.54	-43.82
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12COC(C[NH2+]1)C2	REAL250004951706	0	31	0.0	-46.80	275.19	-4.96	-51.76
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951707	0	32	0.0	-71.71	278.42	-3.74	-75.45
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC[NH2+]C1	REAL250004951708	0	27	0.0	-67.36	252.18	-3.65	-71.01
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CCC[NH2+]C1	REAL250004951710	0	30	0.0	-66.68	268.12	-2.77	-69.45
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951711	1	29	0.0	-48.22	266.21	-4.23	-52.45
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951713	0	36	0.0	-82.02	296.85	-2.63	-84.65
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1CCC[NH2+]C1	REAL250004951715	0	32	0.0	-60.81	276.06	-2.81	-63.62
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)SC=C1	REAL250004951716	0	29	0.0	-49.98	279.71	-3.52	-53.50
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951717	0	33	0.0	-71.25	293.51	-3.01	-74.26
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004951718	0	36	0.0	-65.21	306.85	-1.49	-66.70
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CC(C[NH2+]1)CCC2	REAL250004951719	0	36	0.0	-45.06	292.27	-1.84	-46.90
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=CO1	REAL250004951720	0	29	0.0	-56.56	273.31	-4.44	-61.00
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004951721	0	36	0.0	-43.14	300.94	-1.59	-44.73
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951722	0	35	0.0	-62.73	296.76	-2.18	-64.91
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951723	0	38	0.0	-75.20	307.31	-2.62	-77.82
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951724	0	36	0.0	-42.17	309.35	-1.21	-43.38
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951727	0	35	0.0	-46.72	286.18	-1.95	-48.67
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951728	0	35	0.0	-62.23	296.76	-2.19	-64.42
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951729	0	29	0.0	-76.79	279.48	-4.18	-80.97
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951730	0	32	0.0	-44.98	277.87	-2.95	-47.93
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951731	0	32	0.0	-44.55	282.04	-3.15	-47.70
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951732	0	32	0.0	-45.15	284.65	-2.54	-47.69
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951733	0	38	0.0	-63.01	311.39	-1.76	-64.77
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C[NH2+]1	REAL250004951734	0	35	0.0	-46.48	291.61	-1.98	-48.46
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)OC=C1	REAL250004951735	0	29	0.0	-54.22	271.68	-4.51	-58.73
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)[NH2+]C1	REAL250004951736	0	35	0.0	-48.25	289.81	-2.17	-50.42
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951737	0	31	0.0	-55.02	289.94	-4.61	-59.63
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951738	1	34	0.0	-48.56	282.64	-3.59	-52.15
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2(CCC2)C[NH2+]1	REAL250004951739	0	36	0.0	-44.19	305.80	-1.66	-45.85
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1(CF)CC[NH2+]C1	REAL250004951740	0	32	0.0	-47.13	282.29	-2.99	-50.12
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)[NH2+]C1	REAL250004951741	0	35	0.0	-48.28	289.81	-2.17	-50.45
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951742	0	32	0.0	-69.76	289.71	-5.37	-75.13
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1[NH2+]CCC12CC2	REAL250004951743	0	33	0.0	-46.68	286.69	-1.98	-48.66
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951744	0	38	0.0	-83.25	314.92	-2.35	-85.60
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCCCC1	REAL250004951745	1	38	0.0	-51.70	298.62	-2.83	-54.53
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004951746	0	36	0.0	-46.90	296.84	-1.88	-48.78
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951748	0	33	0.0	-70.52	293.34	-3.04	-73.56
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951749	0	32	0.0	-68.64	285.39	-3.56	-72.20
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951750	0	35	0.0	-75.20	305.02	-2.84	-78.04
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951751	0	32	0.0	-72.49	282.10	-3.64	-76.13
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004951752	0	32	0.0	-54.99	278.05	-3.87	-58.86
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC12CCC2	REAL250004951754	0	36	0.0	-56.96	313.75	-2.35	-59.31
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)[NH2+]1	REAL250004951755	0	35	0.0	-40.89	297.02	-1.81	-42.70
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951756	0	36	0.0	-45.08	292.85	-2.12	-47.20
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CC1CC[NH2+]CC2	REAL250004951757	0	36	0.0	-68.80	299.69	-1.49	-70.29
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2(C1)CCC[NH2+]2	REAL250004951758	0	36	0.0	-65.40	300.78	-1.88	-67.28
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951759	0	34	0.0	-66.00	292.87	-3.22	-69.22
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951760	0	32	0.0	-65.90	283.36	-3.32	-69.22
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951761	0	31	0.0	-56.23	278.38	-2.83	-59.06
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC2CC21	REAL250004951762	1	36	0.0	-50.99	296.41	-2.51	-53.50
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951763	0	35	0.0	-70.98	296.65	-3.12	-74.10
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]C1	REAL250004951765	0	35	0.0	-68.34	296.49	-2.29	-70.63
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951766	0	35	0.0	-44.81	298.30	-2.33	-47.14
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951767	0	35	0.0	-43.91	298.44	-2.23	-46.14
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCO1	REAL250004951768	0	33	0.0	-49.06	285.42	-4.95	-54.01
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC=CC1	REAL250004951769	1	30	0.0	-50.50	268.79	-3.75	-54.25
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951770	0	28	0.0	-69.26	262.92	-4.72	-73.98
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951771	0	37	0.0	-59.23	306.03	-2.38	-61.61
CC(C)(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCC[NH2+]1	REAL250004951772	0	38	0.0	-61.00	308.69	-1.53	-62.53
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCCC1	REAL250004951773	1	35	0.0	-52.51	290.54	-2.65	-55.16
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951774	1	38	0.0	-49.61	321.91	-2.40	-52.01
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1[NH2+]CCC12CCC2	REAL250004951777	0	36	0.0	-47.41	301.10	-1.75	-49.16
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[C@@H]([NH3+])C1	REAL250004951778	0	35	0.0	-69.91	296.94	-3.25	-73.16
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951779	1	35	0.0	-50.38	308.50	-4.74	-55.12
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951780	0	35	0.0	-43.98	298.46	-2.25	-46.23
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CO1	REAL250004951781	0	33	0.0	-69.44	291.02	-5.39	-74.83
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951782	0	32	0.0	-55.82	291.18	-2.27	-58.09
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951783	0	35	0.0	-68.71	293.70	-2.05	-70.76
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951784	1	37	0.0	-45.91	302.13	-2.79	-48.70
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951785	0	35	0.0	-71.29	296.64	-3.12	-74.41
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951787	0	38	0.0	-79.42	306.26	-2.67	-82.09
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951789	0	31	0.0	-86.09	289.90	-4.38	-90.47
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=NO1	REAL250004951790	1	28	0.0	-85.55	271.39	-5.15	-90.70
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951791	0	32	0.0	-62.89	279.93	-3.86	-66.75
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951792	0	38	0.0	-54.14	313.25	-2.26	-56.40
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1(C2CC2)CC[NH2+]C1	REAL250004951793	0	36	0.0	-59.85	299.75	-1.46	-61.31
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951794	0	36	0.0	-47.38	288.55	-2.42	-49.80
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1[NH2+]CCC1C1CC1	REAL250004951795	0	36	0.0	-49.44	305.02	-1.42	-50.86
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)C[C@@H]12	REAL250004951797	0	30	0.0	-70.53	274.37	-3.70	-74.23
N#CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]C1	REAL250004951798	1	33	0.0	-58.89	291.83	-2.86	-61.75
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951800	0	37	0.0	-47.65	309.04	-2.77	-50.42
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004951801	0	33	0.0	-51.17	282.39	-3.40	-54.57
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951802	0	29	0.0	-71.15	276.42	-6.32	-77.47
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=NN1	REAL250004951802	1	29	0.0	-87.77	275.55	-6.25	-94.02
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951803	0	35	0.0	-42.01	294.00	-1.75	-43.76
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004951804	0	36	0.0	-71.06	300.40	-1.96	-73.02
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951806	0	34	0.0	-45.87	287.21	-3.38	-49.25
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951807	0	34	0.0	-43.96	284.71	-3.29	-47.25
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951808	0	35	0.0	-41.41	293.98	-1.75	-43.16
CC12CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)(C1)[NH2+]C2	REAL250004951809	0	33	0.0	-48.18	289.48	-2.64	-50.82
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951811	0	37	0.0	-45.59	309.21	-2.62	-48.21
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951812	0	35	0.0	-68.86	293.70	-2.04	-70.90
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C[NH2+]C2	REAL250004951814	0	33	0.0	-64.07	288.82	-2.36	-66.43
CC(C)(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CC[NH2+]C1	REAL250004951815	0	36	0.0	-60.39	306.91	-1.90	-62.29
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]C1	REAL250004951816	0	38	0.0	-47.31	301.88	-0.92	-48.23
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1(C2CCC[NH2+]2)CC1	REAL250004951817	0	36	0.0	-64.41	304.53	-0.89	-65.30
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951818	0	33	0.0	-48.43	277.77	-5.39	-53.82
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951819	0	31	0.0	-45.32	270.56	-3.89	-49.21
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951820	0	31	0.0	-45.95	270.56	-3.89	-49.84
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951821	0	32	0.0	-54.01	278.05	-3.81	-57.82
CC(C)(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]C1	REAL250004951822	0	38	0.0	-70.61	308.34	-1.96	-72.57
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC=CCC1	REAL250004951823	1	36	0.0	-50.56	302.85	-2.03	-52.59
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)(C1)OC2	REAL250004951824	0	31	0.0	-77.23	279.52	-5.95	-83.18
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2(C1)CC[NH2+]C2	REAL250004951827	0	36	0.0	-72.20	306.07	-1.68	-73.88
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)S1	REAL250004951828	1	28	0.0	-79.12	280.66	-5.35	-84.47
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951829	0	32	0.0	-71.12	293.44	-4.40	-75.52
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951832	1	31	0.0	-48.34	275.24	-4.06	-52.40
CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[NH2+]C1	REAL250004951833	0	35	0.0	-57.55	292.07	-2.40	-59.95
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951834	0	31	0.0	-71.87	278.80	-4.22	-76.09
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=NO1	REAL250004951835	0	31	0.0	-88.98	292.90	-4.38	-93.36
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951836	0	32	0.0	-47.87	274.06	-2.18	-50.05
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951837	0	33	0.0	-61.03	283.97	-3.43	-64.46
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004951838	0	33	0.0	-73.96	283.85	-2.45	-76.41
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CO1	REAL250004951839	0	33	0.0	-70.02	289.23	-5.40	-75.42
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)C[C@H]12	REAL250004951840	0	36	0.0	-76.20	297.59	-2.49	-78.69
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC[NH2+]CCC1	REAL250004951841	0	33	0.0	-71.81	282.19	-2.07	-73.88
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]C12CCC2	REAL250004951842	0	36	0.0	-62.99	301.04	-1.92	-64.91
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC([NH3+])C1	REAL250004951843	0	32	0.0	-69.04	281.30	-3.89	-72.93
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951844	0	33	0.0	-72.22	290.30	-2.90	-75.12
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004951845	0	34	0.0	-48.52	288.58	-4.44	-52.96
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=COC2=C1C[NH2+]C2	REAL250004951846	1	30	0.0	-72.88	279.92	-3.17	-76.05
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)C21	REAL250004951847	0	36	0.0	-62.58	291.84	-2.40	-64.98
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951848	0	35	0.0	-57.47	292.84	-2.43	-59.90
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004951849	0	35	0.0	-66.25	299.66	-3.31	-69.56
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC=CC1	REAL250004951850	0	33	0.0	-53.32	284.07	-2.50	-55.82
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2CC1C[NH2+]C2	REAL250004951851	0	36	0.0	-40.13	284.40	-1.21	-41.34
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]C12CC2	REAL250004951852	0	33	0.0	-58.74	288.23	-2.38	-61.12
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951853	0	38	0.0	-61.79	314.82	-1.91	-63.70
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951854	0	32	0.0	-78.07	285.43	-3.64	-81.71
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951855	0	32	0.0	-71.67	287.76	-3.55	-75.22
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)C[C@H]12	REAL250004951856	0	30	0.0	-78.51	273.09	-3.67	-82.18
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C2	REAL250004951857	0	36	0.0	-55.89	298.96	-2.74	-58.63
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C=CC[NH2+]C1	REAL250004951858	0	30	0.0	-61.37	267.55	-2.92	-64.29
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951860	1	33	0.0	-42.81	284.48	-3.95	-46.76
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004951861	0	33	0.0	-44.42	280.53	-2.34	-46.76
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC2CC2C1	REAL250004951862	1	36	0.0	-53.31	301.01	-1.93	-55.24
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=N1	REAL250004951863	0	32	0.0	-83.97	298.51	-4.59	-88.56
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C[NH2+]1	REAL250004951864	0	32	0.0	-59.70	279.26	-2.91	-62.61
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951865	0	33	0.0	-66.53	305.91	0.74	-65.79
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951866	1	30	0.0	-46.32	283.59	-0.01	-46.33
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951867	1	33	0.0	-44.97	302.42	0.73	-44.24
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951869	0	30	0.0	-43.76	284.60	1.27	-42.49
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951871	0	33	0.0	-56.10	306.15	1.82	-54.28
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951872	0	33	0.0	-43.17	301.56	0.77	-42.40
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951873	1	30	0.0	-46.43	283.59	-0.01	-46.44
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951874	0	33	0.0	-42.57	301.48	1.80	-40.77
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951875	1	30	0.0	-46.57	283.97	-0.08	-46.65
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951876	0	33	0.0	-42.37	306.28	2.12	-40.25
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951877	0	33	0.0	-42.63	301.48	1.79	-40.84
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951878	0	33	0.0	-61.78	301.81	0.63	-61.15
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951879	0	33	0.0	-43.19	301.56	0.77	-42.42
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951880	0	33	0.0	-43.64	301.56	0.77	-42.87
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951881	1	33	0.0	-45.23	302.42	0.73	-44.50
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951882	0	33	0.0	-42.62	301.48	1.80	-40.82
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951886	0	31	0.0	-63.70	294.76	0.70	-63.00
CC(C)C1=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=CC=C1	REAL250004951887	0	42	0.0	-70.20	339.74	1.56	-68.64
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004951888	0	40	0.0	-50.77	334.19	1.41	-49.36
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004951889	0	42	0.0	-43.97	338.10	1.49	-42.48
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004951890	0	40	0.0	-59.64	330.97	1.55	-58.09
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004951891	0	40	0.0	-43.36	326.73	2.32	-41.04
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004951892	0	39	0.0	-68.21	326.06	0.90	-67.31
CC(C)C1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CC=C1	REAL250004951893	1	36	0.0	-47.43	303.72	0.15	-47.28
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004951894	1	42	0.0	-46.32	338.66	1.84	-44.48
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004951895	0	42	0.0	-73.71	347.56	1.69	-72.02
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951896	1	39	0.0	-46.09	322.57	0.89	-45.20
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951898	0	36	0.0	-44.64	304.75	1.44	-43.20
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951900	0	39	0.0	-57.31	326.30	1.99	-55.32
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951901	0	39	0.0	-44.76	321.71	0.97	-43.79
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004951902	0	40	0.0	-59.65	327.78	2.10	-57.55
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951903	0	42	0.0	-41.14	343.60	2.81	-38.33
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004951904	0	40	0.0	-41.08	336.42	3.00	-38.08
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004951905	1	36	0.0	-47.55	304.12	0.08	-47.47
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951906	0	39	0.0	-43.55	321.63	1.94	-41.61
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004951907	1	42	0.0	-46.31	338.69	1.82	-44.49
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004951908	0	40	0.0	-44.28	327.92	2.27	-42.01
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004951909	1	36	0.0	-47.43	303.75	0.15	-47.28
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004951910	1	42	0.0	-46.43	338.68	1.83	-44.60
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951911	0	39	0.0	-43.07	326.43	2.29	-40.78
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004951912	0	40	0.0	-67.95	330.92	1.32	-66.63
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951913	1	42	0.0	-46.55	344.07	1.66	-44.89
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951914	0	39	0.0	-43.54	321.64	1.95	-41.59
CC(C)C1=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CC=C1	REAL250004951915	0	39	0.0	-63.33	321.97	0.80	-62.53
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004951916	0	39	0.0	-44.99	321.71	0.97	-44.02
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004951917	0	39	0.0	-44.80	321.71	0.97	-43.83
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004951918	1	40	0.0	-51.19	327.78	1.43	-49.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951919	0	42	0.0	-66.34	344.03	1.64	-64.70
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004951920	0	42	0.0	-42.37	336.98	1.60	-40.77
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951921	1	39	0.0	-46.02	322.58	0.89	-45.13
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004951922	0	40	0.0	-56.18	329.32	1.84	-54.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951923	0	38	0.0	-44.94	332.18	2.79	-42.15
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951924	0	42	0.0	-41.75	343.30	2.78	-38.97
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951925	0	42	0.0	-58.26	343.68	2.67	-55.59
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951926	0	42	0.0	-44.61	337.90	2.64	-41.97
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004951927	0	40	0.0	-66.56	330.30	1.29	-65.27
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004951928	0	42	0.0	-64.51	338.24	1.41	-63.10
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004951929	1	40	0.0	-49.22	330.08	1.63	-47.59
CC(C)C1=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=CC=C1	REAL250004951930	0	42	0.0	-69.96	343.22	1.42	-68.54
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951931	0	39	0.0	-43.54	321.63	1.95	-41.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(C)C)=C2)CC1	REAL250004951932	0	40	0.0	-48.86	332.37	2.88	-45.98
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004951933	0	38	0.0	-66.74	321.77	2.03	-64.71
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951934	1	40	0.0	-46.06	335.81	1.43	-44.63
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951935	0	42	0.0	-54.97	347.98	2.84	-52.13
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951938	0	42	0.0	-44.03	340.16	1.77	-42.26
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951939	0	42	0.0	-43.81	340.16	1.77	-42.04
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951941	1	42	0.0	-46.35	344.07	1.66	-44.69
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004951942	0	37	0.0	-64.89	314.92	0.86	-64.03
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004951943	0	34	0.0	-49.32	300.02	-1.84	-51.16
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951944	0	34	0.0	-57.65	296.78	-1.71	-59.36
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CCC[NH2+]1	REAL250004951945	0	34	0.0	-41.93	292.55	-0.94	-42.87
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951946	0	33	0.0	-65.57	291.89	-2.36	-67.93
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951947	1	30	0.0	-46.13	269.95	-3.18	-49.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951948	1	33	0.0	-44.97	288.40	-2.37	-47.34
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951950	0	30	0.0	-43.32	270.58	-1.82	-45.14
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951952	0	33	0.0	-55.22	292.13	-1.27	-56.49
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951953	0	33	0.0	-43.22	287.54	-2.29	-45.51
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CC[NH2+]C1	REAL250004951954	0	34	0.0	-57.78	293.60	-1.16	-58.94
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951955	0	34	0.0	-39.84	302.25	-0.26	-40.10
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951956	1	30	0.0	-46.18	269.94	-3.18	-49.36
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951957	0	33	0.0	-42.16	287.45	-1.31	-43.47
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)[C@@H]1CCC[NH2+]1	REAL250004951958	0	34	0.0	-43.26	293.72	-0.99	-44.25
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951959	1	30	0.0	-46.56	269.95	-3.18	-49.74
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951960	0	33	0.0	-41.84	292.26	-0.97	-42.81
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)C1	REAL250004951961	0	34	0.0	-65.41	296.76	-1.94	-67.35
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951962	0	33	0.0	-42.09	287.46	-1.31	-43.40
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951963	0	33	0.0	-60.91	287.78	-2.46	-63.37
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951964	0	33	0.0	-43.92	287.54	-2.29	-46.21
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951965	0	33	0.0	-43.19	287.54	-2.29	-45.48
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CCC1	REAL250004951966	1	34	0.0	-48.88	294.12	-1.82	-50.70
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951967	1	33	0.0	-44.53	288.39	-2.37	-46.90
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)C[NH2+]C1	REAL250004951968	0	34	0.0	-55.07	295.13	-1.42	-56.49
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951969	0	32	0.0	-43.78	298.01	-0.47	-44.25
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)C1	REAL250004951970	0	34	0.0	-64.91	296.12	-1.97	-66.88
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CC1	REAL250004951971	1	34	0.0	-44.95	299.08	-1.48	-46.43
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951972	0	33	0.0	-42.08	287.46	-1.31	-43.39
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004951973	0	34	0.0	-48.32	300.36	-0.83	-49.15
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1=CC[NH2+]C1	REAL250004951974	0	32	0.0	-63.88	287.60	-1.23	-65.11
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951975	1	34	0.0	-42.76	302.72	-1.85	-44.61
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951979	0	31	0.0	-62.71	280.74	-2.40	-65.11
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951980	0	37	0.0	-74.09	313.25	-0.39	-74.48
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)CC1	REAL250004951981	0	35	0.0	-54.04	307.72	-0.56	-54.60
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951982	0	37	0.0	-66.35	311.59	-0.52	-66.87
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004951983	0	35	0.0	-63.51	304.47	-0.40	-63.91
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CCC[NH2+]1	REAL250004951984	0	35	0.0	-46.53	300.25	0.38	-46.15
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951985	0	34	0.0	-72.01	299.58	-1.04	-73.05
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951986	1	31	0.0	-51.08	277.64	-1.86	-52.94
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951987	1	37	0.0	-49.54	312.21	-0.11	-49.65
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951988	0	37	0.0	-77.74	321.07	-0.25	-77.99
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951989	1	34	0.0	-49.16	296.09	-1.05	-50.21
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951991	0	31	0.0	-47.85	278.26	-0.50	-48.35
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951993	0	34	0.0	-60.91	299.82	0.04	-60.87
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951994	0	34	0.0	-48.81	295.23	-0.97	-49.78
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CC[NH2+]C1	REAL250004951995	0	35	0.0	-60.49	300.28	0.21	-60.28
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004951996	0	37	0.0	-44.41	317.12	0.85	-43.56
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951997	0	35	0.0	-44.36	309.93	1.06	-43.30
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951998	1	31	0.0	-50.65	277.25	-1.80	-52.45
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004951999	0	34	0.0	-46.83	295.15	-0.00	-46.83
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952000	1	37	0.0	-50.24	311.30	-0.44	-50.68
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)[C@@H]1CCC[NH2+]1	REAL250004952001	0	35	0.0	-47.39	301.43	0.32	-47.07
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952002	1	31	0.0	-50.62	277.25	-1.80	-52.42
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952003	1	37	0.0	-49.34	312.20	-0.11	-49.45
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952004	0	34	0.0	-46.34	299.95	0.35	-45.99
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)C1	REAL250004952005	0	35	0.0	-72.16	304.39	-0.62	-72.78
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952006	1	37	0.0	-49.62	317.59	-0.29	-49.91
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952007	0	34	0.0	-46.84	295.14	0.01	-46.83
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952008	0	34	0.0	-66.74	295.47	-1.15	-67.89
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952009	0	34	0.0	-48.05	295.23	-0.97	-49.02
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952010	0	34	0.0	-48.81	295.23	-0.97	-49.78
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)CCC1	REAL250004952011	1	35	0.0	-52.22	301.81	-0.51	-52.73
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952012	0	35	0.0	-68.31	311.88	-1.36	-69.67
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952013	0	37	0.0	-70.23	317.55	-0.31	-70.54
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952014	0	37	0.0	-64.75	310.14	-0.66	-65.41
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952015	1	34	0.0	-49.51	296.09	-1.05	-50.56
CC1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C32)C[NH2+]C1	REAL250004952017	0	35	0.0	-59.77	302.83	-0.10	-59.87
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952018	0	35	0.0	-66.55	310.51	-1.62	-68.17
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952019	0	33	0.0	-48.13	305.70	0.84	-47.29
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952020	0	37	0.0	-45.04	316.83	0.84	-44.20
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952021	0	37	0.0	-61.85	317.21	0.73	-61.12
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952022	0	37	0.0	-47.88	311.40	0.70	-47.18
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)C1	REAL250004952023	0	35	0.0	-70.90	303.82	-0.65	-71.55
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952024	0	37	0.0	-67.94	311.76	-0.53	-68.47
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21)C1CC1	REAL250004952025	1	35	0.0	-52.45	303.64	-0.33	-52.78
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952026	0	37	0.0	-73.81	316.75	-0.53	-74.34
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952027	0	34	0.0	-46.80	295.15	0.01	-46.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C32)CC1	REAL250004952028	0	35	0.0	-51.14	305.88	0.93	-50.21
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1=CC[NH2+]C1	REAL250004952029	0	33	0.0	-69.77	295.29	0.10	-69.67
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952030	1	35	0.0	-49.57	309.33	-0.51	-50.08
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952033	0	37	0.0	-58.60	321.50	0.89	-57.71
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952034	0	34	0.0	-72.67	306.04	-1.00	-73.67
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952040	0	37	0.0	-47.07	313.68	-0.17	-47.24
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952041	0	37	0.0	-47.93	313.68	-0.17	-48.10
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952043	1	37	0.0	-49.88	317.59	-0.29	-50.17
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952044	0	32	0.0	-68.31	288.43	-1.08	-69.39
CN1C=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C2=CC=CC=C21	REAL250004952045	0	37	0.0	-73.54	322.02	0.68	-72.86
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952046	1	34	0.0	-51.85	299.70	-0.08	-51.93
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952047	1	37	0.0	-50.33	318.53	0.67	-49.66
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952049	0	34	0.0	-49.10	300.71	1.22	-47.88
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952051	0	37	0.0	-62.25	322.27	1.76	-60.49
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952052	0	37	0.0	-50.14	317.68	0.75	-49.39
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952053	1	34	0.0	-51.84	299.70	-0.08	-51.92
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952054	0	37	0.0	-48.03	317.59	1.72	-46.31
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952055	1	34	0.0	-51.95	300.08	-0.14	-52.09
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952056	0	37	0.0	-47.55	322.39	2.07	-45.48
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952057	0	37	0.0	-48.01	317.59	1.72	-46.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952058	0	37	0.0	-68.13	317.92	0.57	-67.56
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952059	0	37	0.0	-49.33	317.67	0.75	-48.58
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952060	0	37	0.0	-50.15	317.68	0.75	-49.40
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952061	1	37	0.0	-50.71	318.53	0.67	-50.04
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952062	0	37	0.0	-48.01	317.59	1.73	-46.28
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C2=CC=CC=C21	REAL250004952066	0	35	0.0	-69.75	310.87	0.64	-69.11
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952067	0	38	0.0	-46.48	314.85	0.72	-45.76
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C12CC(C1)C[NH2+]2	REAL250004952068	0	36	0.0	-52.37	305.14	0.13	-52.24
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952069	1	38	0.0	-50.66	324.64	-0.24	-50.90
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952070	0	38	0.0	-62.09	310.70	0.28	-61.81
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952071	0	37	0.0	-73.09	307.50	-0.90	-73.99
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004952072	0	35	0.0	-54.88	301.96	-1.07	-55.95
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952073	0	37	0.0	-66.21	302.20	-1.13	-67.34
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952074	0	36	0.0	-82.56	309.63	-0.53	-83.09
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952075	0	38	0.0	-50.83	316.60	-0.05	-50.88
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952076	0	38	0.0	-65.92	320.14	0.67	-65.25
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004952077	0	38	0.0	-67.12	320.50	-0.26	-67.38
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952078	0	38	0.0	-75.98	319.86	-0.36	-76.34
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952079	0	38	0.0	-43.06	310.56	-0.34	-43.40
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952080	0	35	0.0	-63.01	298.71	-0.91	-63.92
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004952081	0	36	0.0	-49.48	304.12	0.64	-48.84
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004952082	0	36	0.0	-46.02	297.38	0.41	-45.61
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCC[NH2+]1	REAL250004952083	0	35	0.0	-47.72	294.62	-0.12	-47.84
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC[NH2+]CC1	REAL250004952084	0	38	0.0	-69.82	313.41	0.45	-69.37
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952085	0	34	0.0	-70.95	293.82	-1.55	-72.50
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCC[NH2+]C1	REAL250004952086	0	38	0.0	-64.95	313.28	0.43	-64.52
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952087	1	31	0.0	-51.71	271.88	-2.37	-54.08
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952088	1	37	0.0	-50.93	305.14	-0.96	-51.89
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952089	0	37	0.0	-75.98	315.32	-0.76	-76.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952090	1	34	0.0	-50.10	290.34	-1.56	-51.66
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952092	0	31	0.0	-48.38	272.51	-1.02	-49.40
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCCC1	REAL250004952093	1	38	0.0	-55.97	314.36	-0.49	-56.46
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952095	0	34	0.0	-60.56	294.06	-0.47	-61.03
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004952096	0	36	0.0	-47.40	304.50	0.52	-46.88
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952097	1	38	0.0	-51.30	316.32	-0.01	-51.31
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952098	0	34	0.0	-48.34	289.47	-1.49	-49.83
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC[NH2+]C1	REAL250004952099	0	35	0.0	-60.38	294.54	-0.32	-60.70
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952100	0	38	0.0	-47.73	326.01	1.40	-46.33
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952101	0	38	0.0	-57.82	325.88	1.10	-56.72
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952102	0	37	0.0	-44.81	311.36	0.35	-44.46
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952103	0	35	0.0	-44.84	304.18	0.55	-44.29
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952104	1	31	0.0	-51.33	271.49	-2.31	-53.64
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1CCCC[NH2+]1	REAL250004952105	0	38	0.0	-45.44	313.39	0.71	-44.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952106	0	34	0.0	-48.07	289.54	-0.51	-48.58
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952107	1	37	0.0	-51.21	305.69	-0.94	-52.15
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1CCC[NH2+]1	REAL250004952108	0	35	0.0	-47.72	295.66	-0.19	-47.91
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1CCCC[NH2+]1	REAL250004952109	0	38	0.0	-46.33	313.53	0.71	-45.62
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952110	1	31	0.0	-51.26	271.88	-2.37	-53.63
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952111	1	37	0.0	-50.55	306.45	-0.64	-51.19
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004952112	0	36	0.0	-74.35	307.12	0.47	-73.88
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952113	0	38	0.0	-44.81	314.56	0.71	-44.10
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952114	0	34	0.0	-46.86	294.19	-0.16	-47.02
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952115	0	35	0.0	-70.41	298.63	-1.14	-71.55
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952116	1	37	0.0	-50.01	311.83	-0.80	-50.81
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952117	0	34	0.0	-47.21	289.39	-0.50	-47.71
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952118	0	34	0.0	-66.45	289.71	-1.66	-68.11
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC[NH2+]C1	REAL250004952119	0	38	0.0	-54.31	314.50	0.23	-54.08
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952120	0	34	0.0	-49.24	289.48	-1.49	-50.73
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952121	0	34	0.0	-48.35	289.47	-1.49	-49.84
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004952122	1	35	0.0	-52.84	296.06	-1.02	-53.86
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC[NH2+]1	REAL250004952123	0	38	0.0	-48.23	313.85	0.44	-47.79
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952124	0	35	0.0	-66.67	306.12	-1.87	-68.54
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952125	0	37	0.0	-68.83	311.79	-0.82	-69.65
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952126	0	37	0.0	-45.91	304.74	-0.85	-46.76
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952127	1	34	0.0	-50.54	290.48	-1.56	-52.10
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952128	0	38	0.0	-46.39	315.23	0.26	-46.13
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C[NH2+]C1	REAL250004952130	0	35	0.0	-60.14	297.08	-0.61	-60.75
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952131	0	35	0.0	-65.47	304.75	-2.13	-67.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952132	0	33	0.0	-48.72	299.94	0.33	-48.39
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004952133	0	38	0.0	-52.15	312.09	0.71	-51.44
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952134	0	37	0.0	-45.50	311.07	0.33	-45.17
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952135	0	38	0.0	-43.38	321.06	1.05	-42.33
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952136	0	38	0.0	-69.88	314.99	0.49	-69.39
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004952137	0	38	0.0	-49.69	314.29	-0.37	-50.06
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952138	1	38	0.0	-50.58	321.77	-0.01	-50.59
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCC1	REAL250004952139	1	38	0.0	-51.64	318.24	-0.24	-51.88
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952140	0	37	0.0	-61.51	311.46	0.21	-61.30
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952141	0	37	0.0	-46.60	308.19	0.21	-46.39
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952142	0	35	0.0	-70.38	298.06	-1.17	-71.55
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952143	0	37	0.0	-67.70	306.00	-1.04	-68.74
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952144	0	38	0.0	-49.95	310.44	0.52	-49.43
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952145	1	35	0.0	-49.96	301.02	-0.68	-50.64
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952146	0	37	0.0	-72.81	310.99	-1.04	-73.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952147	0	34	0.0	-47.25	289.39	-0.51	-47.76
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004952148	0	35	0.0	-51.70	300.12	0.42	-51.28
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952150	0	38	0.0	-72.55	315.01	-0.54	-73.09
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CC[NH2+]C1	REAL250004952151	0	33	0.0	-69.27	289.54	-0.44	-69.71
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CCC[NH2+]C1	REAL250004952152	0	36	0.0	-68.82	304.87	0.50	-68.32
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952153	1	35	0.0	-47.80	304.65	-1.04	-48.84
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1CCC[NH2+]C1	REAL250004952156	0	38	0.0	-64.84	313.42	0.44	-64.40
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952157	0	38	0.0	-46.61	319.42	0.06	-46.55
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952158	0	38	0.0	-47.53	319.41	0.06	-47.47
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN21	REAL250004952159	0	38	0.0	-70.47	322.75	-0.36	-70.83
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952160	0	38	0.0	-79.17	319.90	-0.41	-79.58
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004952161	0	38	0.0	-58.13	314.79	-0.60	-58.73
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004952162	0	38	0.0	-68.32	320.73	-0.11	-68.43
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952163	0	37	0.0	-58.20	315.74	0.38	-57.82
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC=CC1	REAL250004952164	1	36	0.0	-54.33	306.43	-0.55	-54.88
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952165	0	34	0.0	-71.75	300.29	-1.51	-73.26
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952166	0	38	0.0	-57.83	328.54	0.94	-56.89
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952168	0	38	0.0	-63.59	316.54	-0.59	-64.18
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=C4CCCN34)C[C@@H]12	REAL250004952169	0	36	0.0	-73.60	310.92	-0.44	-74.04
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952174	0	37	0.0	-48.28	307.93	-0.68	-48.96
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952175	0	37	0.0	-47.33	307.92	-0.68	-48.01
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952176	0	38	0.0	-57.25	315.55	-0.57	-57.82
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952178	1	37	0.0	-50.03	311.83	-0.80	-50.83
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952179	0	38	0.0	-50.32	312.28	0.03	-50.29
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952180	0	32	0.0	-68.25	282.68	-1.59	-69.84
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC([NH3+])C1	REAL250004952181	0	38	0.0	-71.55	318.04	-0.61	-72.16
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CN=C4CCCN34)C[C@H]12	REAL250004952182	0	36	0.0	-79.85	309.68	-0.41	-80.26
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1C=CC[NH2+]C1	REAL250004952183	0	36	0.0	-63.68	304.92	0.29	-63.39
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C[NH2+]1	REAL250004952184	0	38	0.0	-62.21	316.00	0.35	-61.86
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004952185	1	34	0.0	-51.90	299.90	-2.08	-53.98
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004952186	0	34	0.0	-48.55	300.52	-0.72	-49.27
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004952187	1	34	0.0	-50.91	299.89	-2.08	-52.99
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004952188	1	34	0.0	-51.64	299.88	-2.09	-53.73
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952189	1	36	0.0	-62.31	303.75	-1.88	-64.19
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952190	1	36	0.0	-58.86	304.39	-2.12	-60.98
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952191	0	36	0.0	-59.43	304.52	-1.58	-61.01
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952192	0	34	0.0	-55.89	290.32	-1.14	-57.03
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952193	0	36	0.0	-57.13	304.52	-1.57	-58.70
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952194	0	37	0.0	-55.44	306.73	-0.34	-55.78
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)[C@H]2C[C@H]21	REAL250004952195	0	35	0.0	-92.05	301.11	-1.51	-93.56
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCCC1	REAL250004952196	0	37	0.0	-62.77	305.19	-0.48	-63.25
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C12CCC1CC[NH2+]2	REAL250004952197	0	35	0.0	-63.18	293.77	-0.61	-63.79
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C12CC(C1)C[NH2+]2	REAL250004952199	0	32	0.0	-63.33	280.31	-1.66	-64.99
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C12CCC(C[NH2+]1)C2	REAL250004952200	0	35	0.0	-62.70	294.76	-0.89	-63.59
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952201	1	34	0.0	-60.20	299.75	-1.90	-62.10
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952202	0	37	0.0	-76.23	312.84	-0.23	-76.46
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952203	0	34	0.0	-69.35	289.76	-1.42	-70.77
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1=CCC[NH2+]CC1	REAL250004952204	0	35	0.0	-91.17	294.70	-0.39	-91.56
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952205	0	33	0.0	-85.84	282.60	-2.56	-88.40
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952206	0	37	0.0	-75.53	305.87	-1.18	-76.71
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952207	0	31	0.0	-63.91	277.35	-2.85	-66.76
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952208	0	33	0.0	-58.72	277.61	-2.53	-61.25
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952209	0	32	0.0	-97.32	284.72	-2.18	-99.50
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952210	0	34	0.0	-61.29	291.97	-1.85	-63.14
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952211	1	34	0.0	-65.97	307.79	-1.94	-67.91
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952212	0	37	0.0	-84.17	305.67	-1.67	-85.84
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC[NH2+]1	REAL250004952213	0	37	0.0	-60.40	304.70	-0.23	-60.63
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952214	0	34	0.0	-78.61	295.06	-1.16	-79.77
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=CO1	REAL250004952215	0	31	0.0	-95.51	289.66	-2.83	-98.34
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952217	0	34	0.0	-88.30	294.90	-3.10	-91.40
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952218	0	34	0.0	-76.08	296.40	-2.07	-78.15
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CNC3=O)(C1)C2	REAL250004952219	0	35	0.0	-101.41	306.10	-1.61	-103.02
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952220	0	37	0.0	-73.06	306.50	-0.65	-73.71
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952221	0	34	0.0	-88.37	295.26	-2.17	-90.54
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952222	0	34	0.0	-56.93	285.84	-2.11	-59.04
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952223	0	37	0.0	-86.42	309.11	-1.56	-87.98
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952224	0	37	0.0	-65.23	298.52	-1.64	-66.87
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952225	0	37	0.0	-75.96	302.58	-1.74	-77.70
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952226	0	37	0.0	-87.45	310.16	-1.57	-89.02
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[NH2+]1	REAL250004952227	0	37	0.0	-81.23	309.79	-0.66	-81.89
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952228	0	31	0.0	-75.28	273.80	-2.56	-77.84
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004952229	0	32	0.0	-60.17	279.38	-1.18	-61.35
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952230	0	32	0.0	-62.15	276.99	-2.90	-65.05
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952231	0	37	0.0	-69.97	322.52	0.27	-69.70
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)N=CO1	REAL250004952232	1	30	0.0	-75.42	280.58	-6.51	-81.93
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004952233	0	32	0.0	-58.12	272.76	-1.41	-59.53
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952234	0	37	0.0	-70.87	310.53	-0.78	-71.65
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004952235	0	35	0.0	-55.04	286.02	0.02	-55.02
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004952236	0	35	0.0	-75.04	288.55	-1.06	-76.10
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004952237	0	35	0.0	-60.97	295.39	-0.42	-61.39
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCC[NH2+]1	REAL250004952238	0	31	0.0	-57.04	269.84	-1.92	-58.96
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CC[NH2+]CC1	REAL250004952239	0	34	0.0	-82.70	288.50	-1.21	-83.91
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952242	0	30	0.0	-84.02	268.92	-3.22	-87.24
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCC[NH2+]C1	REAL250004952243	0	34	0.0	-74.77	288.65	-1.36	-76.13
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952244	1	33	0.0	-61.31	281.55	-2.30	-63.61
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952245	1	36	0.0	-62.73	303.13	-1.71	-64.44
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952246	0	33	0.0	-90.15	290.42	-2.42	-92.57
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952248	1	30	0.0	-59.14	265.74	-3.38	-62.52
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCCC1	REAL250004952251	1	34	0.0	-64.81	288.80	-2.24	-67.05
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952252	0	36	0.0	-92.53	311.92	-1.64	-94.17
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952254	0	37	0.0	-82.88	306.16	-0.48	-83.36
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952255	0	30	0.0	-72.40	269.17	-2.13	-74.53
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004952256	0	32	0.0	-57.34	279.92	-1.29	-58.63
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952257	1	34	0.0	-59.97	290.28	-1.81	-61.78
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952258	0	30	0.0	-60.31	264.58	-3.15	-63.46
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952259	1	36	0.0	-59.27	302.12	-1.91	-61.18
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CC[NH2+]C1	REAL250004952260	0	31	0.0	-72.28	269.90	-2.12	-74.40
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952261	0	31	0.0	-84.04	284.84	-6.15	-90.19
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952262	0	34	0.0	-56.81	300.96	-0.27	-57.08
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952263	0	37	0.0	-74.91	302.59	-1.72	-76.63
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952264	0	34	0.0	-68.87	300.82	-0.57	-69.44
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952265	0	33	0.0	-55.09	286.46	-1.32	-56.41
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952266	0	36	0.0	-68.85	308.02	-0.75	-69.60
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952267	0	31	0.0	-55.16	279.27	-1.12	-56.28
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1CCCC[NH2+]1	REAL250004952268	0	34	0.0	-55.91	288.46	-0.96	-56.87
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952269	0	30	0.0	-57.25	264.79	-2.32	-59.57
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952270	1	33	0.0	-60.02	280.64	-2.61	-62.63
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1CCC[NH2+]1	REAL250004952271	0	31	0.0	-59.41	270.76	-1.85	-61.26
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1CCCC[NH2+]1	REAL250004952272	0	34	0.0	-55.61	288.76	-1.09	-56.70
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952273	1	33	0.0	-59.78	280.54	-2.77	-62.55
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952274	1	36	0.0	-59.18	299.86	-1.81	-60.99
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004952275	0	32	0.0	-88.33	282.52	-1.18	-89.51
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952276	0	34	0.0	-55.34	290.11	-1.10	-56.44
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1C[NH2+]CCO1	REAL250004952277	0	32	0.0	-80.17	280.88	-2.55	-82.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952278	0	30	0.0	-57.08	269.29	-1.83	-58.91
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952279	0	31	0.0	-84.93	273.78	-2.80	-87.73
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952280	1	33	0.0	-61.55	286.94	-2.46	-64.01
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CSC[NH2+]1	REAL250004952281	1	29	0.0	-55.19	271.84	-2.08	-57.27
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952283	0	30	0.0	-57.63	264.49	-2.17	-59.80
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952284	1	36	0.0	-61.48	308.44	-1.68	-63.16
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952285	0	37	0.0	-84.50	306.47	-0.65	-85.15
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952286	0	30	0.0	-78.13	264.82	-3.32	-81.45
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[NH2+]CC1	REAL250004952287	0	37	0.0	-73.13	302.49	-0.95	-74.08
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC[NH2+]C1	REAL250004952288	0	37	0.0	-62.23	302.19	-0.58	-62.81
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[NH2+]C1	REAL250004952289	0	34	0.0	-72.43	289.04	-1.49	-73.92
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[NH2+]C1	REAL250004952290	0	37	0.0	-62.65	303.63	-0.22	-62.87
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952291	0	30	0.0	-60.31	264.57	-3.14	-63.45
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952292	0	30	0.0	-58.09	264.58	-3.15	-61.24
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952293	0	37	0.0	-95.52	309.12	-1.56	-97.08
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952294	0	37	0.0	-79.88	302.86	-1.86	-81.74
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952295	0	36	0.0	-56.75	299.68	-1.83	-58.58
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004952297	1	31	0.0	-64.04	271.39	-2.78	-66.82
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC[NH2+]1	REAL250004952299	0	34	0.0	-60.11	289.24	-1.38	-61.49
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952301	0	31	0.0	-79.49	281.23	-3.53	-83.02
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952302	0	36	0.0	-79.01	303.38	-2.01	-81.02
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952303	0	33	0.0	-81.01	286.89	-2.48	-83.49
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCCCC[NH2+]1	REAL250004952304	0	37	0.0	-54.35	300.43	-0.57	-54.92
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952305	0	33	0.0	-76.36	279.49	-2.83	-79.19
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)O1	REAL250004952306	0	31	0.0	-98.95	289.67	-2.98	-101.93
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C12CCC(CC1)[NH2+]2	REAL250004952307	0	35	0.0	-60.93	295.32	-1.18	-62.11
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1(F)CC[NH2+]C1	REAL250004952308	0	31	0.0	-73.40	276.43	-1.95	-75.35
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952309	1	30	0.0	-59.51	265.43	-3.22	-62.73
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952310	0	34	0.0	-55.92	290.32	-1.39	-57.31
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1C[NH2+]CC12CC2	REAL250004952312	0	35	0.0	-76.47	300.72	-0.98	-77.45
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952314	0	36	0.0	-87.01	293.87	-1.99	-89.00
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CC12CC[NH2+]C2	REAL250004952315	0	35	0.0	-83.44	299.62	-0.53	-83.97
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C[NH2+]C1	REAL250004952316	0	31	0.0	-71.82	272.48	-2.43	-74.25
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952317	0	31	0.0	-81.04	276.24	-3.88	-84.92
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952318	0	29	0.0	-58.49	275.04	-1.33	-59.82
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952321	0	36	0.0	-56.19	308.58	-0.39	-56.58
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004952322	0	34	0.0	-59.95	287.35	-1.11	-61.06
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952323	0	33	0.0	-55.84	286.18	-1.33	-57.17
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952324	0	36	0.0	-55.40	307.68	-0.57	-55.97
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952325	0	34	0.0	-53.97	296.16	-0.60	-54.57
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952326	0	37	0.0	-60.69	298.90	-0.54	-61.23
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952327	0	34	0.0	-82.33	289.93	-1.17	-83.50
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1C[NH2+]CCO1	REAL250004952328	0	32	0.0	-80.27	280.83	-2.53	-82.80
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004952330	0	34	0.0	-59.18	289.68	-2.18	-61.36
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952331	1	34	0.0	-61.34	296.86	-1.66	-63.00
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952332	0	37	0.0	-84.25	312.35	-0.44	-84.69
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952334	1	37	0.0	-60.97	321.25	-1.12	-62.09
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1C[NH2+]CCO1	REAL250004952335	0	32	0.0	-77.43	280.84	-2.54	-79.97
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCCC1	REAL250004952336	0	37	0.0	-67.08	302.01	-0.90	-67.98
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CCC1	REAL250004952337	1	34	0.0	-62.85	293.32	-1.89	-64.74
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952338	0	33	0.0	-73.28	286.56	-1.45	-74.73
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952339	0	33	0.0	-56.86	283.30	-1.46	-58.32
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952340	0	31	0.0	-83.39	273.46	-2.98	-86.37
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCCC[NH2+]1	REAL250004952341	0	37	0.0	-62.69	301.24	-0.42	-63.11
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952342	0	33	0.0	-79.90	281.11	-2.70	-82.60
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCC[NH2+]CC1	REAL250004952344	0	37	0.0	-87.68	300.06	-0.91	-88.59
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952345	0	37	0.0	-55.77	310.07	-0.56	-56.33
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCCC[NH2+]C1	REAL250004952346	0	37	0.0	-71.82	299.82	-0.83	-72.65
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952347	0	36	0.0	-84.97	312.16	-0.55	-85.52
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952348	0	37	0.0	-75.29	305.47	-1.82	-77.11
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1CSC[NH2+]1	REAL250004952349	1	29	0.0	-56.87	271.36	-1.94	-58.81
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952350	0	34	0.0	-60.28	285.69	-1.29	-61.57
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952352	1	37	0.0	-62.95	308.03	-1.53	-64.48
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952353	0	32	0.0	-49.03	276.60	-4.56	-53.59
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1C2[NH2+]CCOC21	REAL250004952354	1	33	0.0	-74.42	288.41	-2.88	-77.30
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952355	0	34	0.0	-55.59	297.47	-4.02	-59.61
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1C2CCC[NH2+]C21	REAL250004952356	0	35	0.0	-73.95	297.25	-0.46	-74.41
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952357	1	31	0.0	-59.62	276.12	-2.34	-61.96
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952358	1	37	0.0	-63.05	303.79	-1.68	-64.73
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952359	0	37	0.0	-73.54	304.86	-1.04	-74.58
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952360	0	33	0.0	-85.77	286.10	-2.70	-88.47
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952361	0	37	0.0	-75.53	312.83	-0.17	-75.70
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952362	0	30	0.0	-57.59	264.80	-2.33	-59.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952363	0	31	0.0	-62.01	275.49	-1.38	-63.39
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952364	1	36	0.0	-59.67	308.42	-1.68	-61.35
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C12COC(C[NH2+]1)C2	REAL250004952367	0	33	0.0	-57.47	286.88	-3.36	-60.83
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952368	0	34	0.0	-86.09	290.10	-2.20	-88.29
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1=CC[NH2+]C1	REAL250004952369	0	29	0.0	-82.34	264.64	-2.11	-84.45
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1=CCC[NH2+]C1	REAL250004952370	0	32	0.0	-81.27	279.82	-1.17	-82.44
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1CCC[NH2+]C1	REAL250004952374	0	34	0.0	-75.20	288.38	-1.23	-76.43
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C=CO1	REAL250004952375	0	31	0.0	-69.45	285.76	-2.88	-72.33
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952376	0	37	0.0	-58.65	303.31	-0.80	-59.45
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952377	0	37	0.0	-60.68	298.92	-0.54	-61.22
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952378	0	37	0.0	-77.55	309.48	-0.77	-78.32
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952379	0	31	0.0	-92.85	291.95	-2.63	-95.48
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952380	0	34	0.0	-55.92	290.32	-1.40	-57.32
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952381	0	34	0.0	-58.64	294.51	-1.61	-60.25
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C[NH2+]1	REAL250004952382	0	37	0.0	-57.72	303.20	-0.53	-58.25
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)OC=C1	REAL250004952383	0	31	0.0	-68.51	284.44	-3.11	-71.62
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)[NH2+]C1	REAL250004952384	0	37	0.0	-56.10	310.06	-0.58	-56.68
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952385	1	36	0.0	-61.96	294.82	-2.06	-64.02
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)[NH2+]C1	REAL250004952386	0	37	0.0	-62.08	302.55	-0.76	-62.84
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952387	0	34	0.0	-86.08	302.18	-3.82	-89.90
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1[NH2+]CCC12CC2	REAL250004952388	0	35	0.0	-60.34	298.86	-0.53	-60.87
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952390	0	34	0.0	-83.74	297.86	-2.02	-85.76
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952391	0	37	0.0	-92.16	316.77	-1.24	-93.40
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952392	0	34	0.0	-89.56	294.83	-2.22	-91.78
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004952393	0	34	0.0	-63.22	290.05	-2.42	-65.64
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)[NH2+]1	REAL250004952394	0	37	0.0	-53.48	309.49	-0.27	-53.75
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952395	0	36	0.0	-81.45	305.35	-1.67	-83.12
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952396	0	34	0.0	-81.36	295.82	-1.77	-83.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952397	0	33	0.0	-69.93	290.85	-1.28	-71.21
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952398	0	37	0.0	-86.42	309.11	-1.56	-87.98
CC(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC[NH2+]C1	REAL250004952400	0	37	0.0	-83.65	308.14	-0.68	-84.33
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952401	0	37	0.0	-56.70	311.05	-0.92	-57.62
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952402	0	37	0.0	-55.90	311.17	-0.82	-56.72
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC=CC1	REAL250004952403	1	32	0.0	-60.75	281.53	-2.34	-63.09
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952404	0	30	0.0	-85.54	275.39	-3.18	-88.72
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CCCC1	REAL250004952405	1	37	0.0	-60.58	309.52	-1.24	-61.82
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[C@@H]([NH3+])C1	REAL250004952407	0	37	0.0	-81.52	309.05	-1.68	-83.20
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952408	0	37	0.0	-58.45	311.07	-0.90	-59.35
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952409	0	34	0.0	-69.39	303.65	-0.73	-70.12
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952410	0	37	0.0	-69.25	306.12	-0.49	-69.74
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952411	0	37	0.0	-86.32	309.39	-1.70	-88.02
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=NO1	REAL250004952413	1	30	0.0	-102.83	284.16	-3.75	-106.58
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952414	0	34	0.0	-72.70	288.93	-2.17	-74.87
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CNC3=O)C[C@@H]12	REAL250004952415	0	32	0.0	-83.48	286.33	-2.23	-85.71
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=NN1	REAL250004952418	0	31	0.0	-105.02	288.32	-4.86	-109.88
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=C1	REAL250004952418	1	31	0.0	-86.97	288.40	-4.87	-91.84
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952419	0	37	0.0	-53.12	306.76	-0.36	-53.48
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952421	0	36	0.0	-56.76	299.67	-1.82	-58.58
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952422	0	36	0.0	-59.37	299.67	-1.83	-61.20
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952423	0	37	0.0	-55.68	306.45	-0.20	-55.88
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CNC3=O)(C1)[NH2+]C2	REAL250004952424	0	35	0.0	-59.52	302.29	-1.24	-60.76
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952425	0	37	0.0	-84.53	306.42	-0.62	-85.15
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C[NH2+]C2	REAL250004952427	0	35	0.0	-81.25	299.01	-0.69	-81.94
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952428	0	33	0.0	-59.38	283.03	-2.35	-61.73
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952429	0	33	0.0	-56.98	283.02	-2.35	-59.33
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952430	0	34	0.0	-69.53	290.49	-2.23	-71.76
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CNC3=O)(C1)OC2	REAL250004952431	0	33	0.0	-92.29	292.25	-4.53	-96.82
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952434	1	33	0.0	-59.79	286.92	-2.46	-62.25
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[NH2+]C1	REAL250004952435	0	37	0.0	-73.59	304.55	-0.85	-74.44
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952436	0	33	0.0	-85.72	291.27	-2.67	-88.39
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952437	0	34	0.0	-63.94	289.86	-1.89	-65.83
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952438	0	28	0.0	-79.74	258.05	-3.39	-83.13
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952439	0	35	0.0	-70.94	296.44	-1.88	-72.82
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004952440	0	35	0.0	-89.93	295.55	-0.84	-90.77
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1=CC[NH2+]CCC1	REAL250004952441	0	35	0.0	-88.13	294.63	-0.53	-88.66
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC([NH3+])C1	REAL250004952442	0	34	0.0	-85.14	293.26	-2.41	-87.55
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952443	0	35	0.0	-88.38	304.86	-1.37	-89.75
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952444	0	37	0.0	-70.56	305.50	-0.98	-71.54
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004952445	0	37	0.0	-76.11	311.67	-1.86	-77.97
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC=CC1	REAL250004952446	0	35	0.0	-59.90	295.96	-0.99	-60.89
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CC[NH2+]C12CC2	REAL250004952447	0	35	0.0	-72.38	300.62	-0.94	-73.32
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CNC3=O)C[C@H]12	REAL250004952448	0	32	0.0	-93.54	284.78	-2.06	-95.60
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1C=CC[NH2+]C1	REAL250004952449	0	32	0.0	-75.53	280.29	-1.51	-77.04
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004952450	0	35	0.0	-58.35	292.50	-0.73	-59.08
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C[NH2+]1	REAL250004952451	0	34	0.0	-74.41	291.22	-1.45	-75.86
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952452	0	38	0.0	-68.34	325.15	-0.47	-68.81
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952453	1	35	0.0	-48.40	303.21	-1.29	-49.69
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952454	1	38	0.0	-46.72	321.66	-0.48	-47.20
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952456	0	35	0.0	-45.44	303.84	0.05	-45.39
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952458	0	38	0.0	-57.82	325.39	0.61	-57.21
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952459	0	38	0.0	-45.11	320.80	-0.44	-45.55
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952460	1	35	0.0	-48.42	303.21	-1.29	-49.71
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952461	0	38	0.0	-44.25	320.72	0.58	-43.67
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952462	1	35	0.0	-47.43	302.83	-1.22	-48.65
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952463	0	38	0.0	-44.02	325.52	0.91	-43.11
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952464	0	38	0.0	-44.30	320.72	0.58	-43.72
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952465	0	38	0.0	-63.53	321.04	-0.58	-64.11
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952466	0	38	0.0	-44.91	320.80	-0.44	-45.35
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952467	0	38	0.0	-45.13	320.80	-0.44	-45.57
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952468	1	38	0.0	-46.84	321.66	-0.48	-47.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952469	0	38	0.0	-44.28	320.72	0.59	-43.69
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952470	0	36	0.0	-64.69	314.00	-0.51	-65.20
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952471	1	33	0.0	-45.62	305.47	0.70	-44.92
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952473	0	33	0.0	-42.62	306.10	2.05	-40.57
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952474	1	33	0.0	-45.24	305.07	0.77	-44.47
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952475	1	33	0.0	-45.64	305.47	0.70	-44.94
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952476	1	35	0.0	-49.72	304.42	-0.27	-49.99
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952478	0	35	0.0	-47.08	305.43	1.00	-46.08
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952479	1	35	0.0	-49.73	304.41	-0.27	-50.00
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952480	1	35	0.0	-49.98	304.81	-0.34	-50.32
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952481	0	36	0.0	-71.57	309.27	0.05	-71.52
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004952482	0	34	0.0	-52.43	303.73	-0.09	-52.52
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952483	0	36	0.0	-47.84	304.87	0.06	-47.78
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952484	0	34	0.0	-61.79	300.49	0.04	-61.75
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1CCC[NH2+]1	REAL250004952485	0	34	0.0	-45.41	296.27	0.82	-44.59
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952486	0	33	0.0	-69.62	295.60	-0.60	-70.22
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952487	1	30	0.0	-50.04	273.28	-1.36	-51.40
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952488	1	36	0.0	-49.58	307.34	-0.00	-49.58
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952489	0	36	0.0	-74.63	317.10	0.19	-74.44
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952490	1	33	0.0	-48.18	292.11	-0.61	-48.79
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952492	0	30	0.0	-46.99	274.28	-0.07	-47.06
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952494	0	33	0.0	-59.14	295.85	0.48	-58.66
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952495	0	33	0.0	-47.04	291.27	-0.54	-47.58
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1CC[NH2+]C1	REAL250004952496	0	34	0.0	-60.59	296.87	0.67	-59.92
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952497	0	36	0.0	-43.52	313.14	1.29	-42.23
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952498	0	34	0.0	-43.43	305.95	1.49	-41.94
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952499	1	30	0.0	-50.26	273.66	-1.42	-51.68
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952500	0	33	0.0	-45.82	291.17	0.43	-45.39
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952501	1	36	0.0	-49.54	307.32	-0.00	-49.54
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)[C@@H]1CCC[NH2+]1	REAL250004952502	0	34	0.0	-46.12	297.45	0.76	-45.36
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952503	1	30	0.0	-49.79	273.67	-1.42	-51.21
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952504	1	36	0.0	-48.48	308.23	0.32	-48.16
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952505	0	33	0.0	-45.58	295.97	0.78	-44.80
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL250004952506	0	34	0.0	-69.92	300.42	-0.19	-70.11
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952507	1	36	0.0	-49.32	313.62	0.15	-49.17
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952508	0	33	0.0	-45.82	291.17	0.44	-45.38
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952509	0	33	0.0	-65.01	291.50	-0.71	-65.72
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952510	0	33	0.0	-46.94	291.26	-0.54	-47.48
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952511	0	33	0.0	-47.90	291.25	-0.54	-48.44
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CCC1	REAL250004952512	1	34	0.0	-50.75	297.84	-0.07	-50.82
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952513	0	34	0.0	-65.64	307.90	-0.92	-66.56
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952514	0	36	0.0	-67.44	313.56	0.13	-67.31
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952515	0	36	0.0	-46.08	306.45	0.08	-46.00
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952516	1	33	0.0	-48.77	292.11	-0.61	-49.38
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C[NH2+]C1	REAL250004952518	0	34	0.0	-58.53	298.86	0.34	-58.19
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952519	0	34	0.0	-64.72	306.53	-1.18	-65.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952520	0	32	0.0	-47.43	301.72	1.28	-46.15
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952521	0	36	0.0	-44.09	312.86	1.27	-42.82
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952522	0	36	0.0	-59.90	313.24	1.16	-58.74
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952523	0	36	0.0	-47.18	307.43	1.14	-46.04
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL250004952524	0	34	0.0	-68.72	299.85	-0.22	-68.94
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952525	0	36	0.0	-66.39	307.79	-0.09	-66.48
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1CC1	REAL250004952526	1	34	0.0	-52.48	299.67	0.11	-52.37
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952527	0	36	0.0	-71.40	312.78	-0.09	-71.49
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952528	0	33	0.0	-45.91	291.17	0.44	-45.47
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004952529	0	34	0.0	-49.78	301.90	1.37	-48.41
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1=CC[NH2+]C1	REAL250004952530	0	32	0.0	-67.37	291.33	0.50	-66.87
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952531	1	34	0.0	-48.98	305.36	-0.07	-49.05
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952534	0	36	0.0	-56.83	317.52	1.33	-55.50
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952540	0	36	0.0	-46.03	309.70	0.26	-45.77
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952541	0	36	0.0	-47.00	309.70	0.26	-46.74
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952543	1	36	0.0	-49.29	313.61	0.15	-49.14
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952544	0	31	0.0	-66.34	284.45	-0.64	-66.98
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952545	1	43	0.0	-46.67	326.78	1.80	-44.87
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952546	1	43	0.0	-44.71	327.43	1.56	-43.15
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952547	0	43	0.0	-42.59	327.94	1.90	-40.69
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952548	0	41	0.0	-41.42	308.78	2.56	-38.86
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952549	0	43	0.0	-42.74	327.94	1.90	-40.84
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)[C@H]2C[C@H]21	REAL250004952550	0	42	0.0	-74.96	324.65	2.02	-72.94
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CCC1CC[NH2+]2	REAL250004952551	0	42	0.0	-47.19	314.08	2.77	-44.42
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CC(C1)C[NH2+]2	REAL250004952553	0	39	0.0	-51.54	298.85	1.96	-49.58
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CCC(C[NH2+]1)C2	REAL250004952554	0	42	0.0	-49.93	313.76	2.57	-47.36
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952555	1	41	0.0	-46.19	323.12	1.63	-44.56
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952556	0	41	0.0	-57.96	309.26	2.09	-55.87
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CCC[NH2+]CC1	REAL250004952557	0	42	0.0	-75.94	318.10	3.13	-72.81
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952558	0	40	0.0	-69.70	305.95	0.92	-68.78
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004952559	0	38	0.0	-52.25	296.01	0.73	-51.52
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952560	0	40	0.0	-42.35	296.15	0.95	-41.40
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952561	0	39	0.0	-82.29	308.06	1.36	-80.93
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952562	0	41	0.0	-47.25	310.77	1.75	-45.50
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952563	1	41	0.0	-51.67	331.13	1.58	-50.09
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952564	0	41	0.0	-62.63	313.20	2.47	-60.16
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=CO1	REAL250004952565	0	38	0.0	-79.96	313.27	0.69	-79.27
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952567	0	41	0.0	-70.96	318.55	0.27	-70.69
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004952568	0	41	0.0	-62.72	319.64	1.58	-61.14
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)(C1)C2	REAL250004952569	0	42	0.0	-87.72	324.40	2.04	-85.68
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952570	0	41	0.0	-66.34	317.17	1.53	-64.81
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952571	0	41	0.0	-40.82	304.15	1.50	-39.32
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952572	0	38	0.0	-59.11	292.44	0.87	-58.24
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004952573	0	39	0.0	-45.37	298.95	2.12	-43.25
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952574	0	39	0.0	-49.07	295.19	0.62	-48.45
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=CO1	REAL250004952575	1	37	0.0	-57.15	303.67	-2.86	-60.01
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004952576	0	39	0.0	-43.07	297.63	2.11	-40.96
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004952577	0	42	0.0	-35.81	308.74	3.55	-32.26
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004952578	0	42	0.0	-61.13	312.25	2.39	-58.74
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@]12C[C@H]1CCC[NH2+]2	REAL250004952579	0	42	0.0	-49.55	318.98	3.12	-46.43
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC[NH2+]1	REAL250004952580	0	38	0.0	-44.77	288.71	1.61	-43.16
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC[NH2+]CC1	REAL250004952581	0	41	0.0	-67.84	311.95	2.30	-65.54
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952584	0	37	0.0	-67.83	292.34	0.30	-67.53
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC[NH2+]C1	REAL250004952585	0	41	0.0	-60.24	307.63	2.21	-58.03
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952586	1	40	0.0	-45.71	303.62	0.90	-44.81
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952587	1	43	0.0	-46.17	326.50	1.81	-44.36
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952588	0	40	0.0	-73.64	313.84	1.09	-72.55
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952590	1	37	0.0	-44.99	288.76	0.31	-44.68
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCCC1	REAL250004952593	1	41	0.0	-53.49	313.01	1.37	-52.12
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952594	0	43	0.0	-75.78	335.34	1.88	-73.90
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952596	0	37	0.0	-57.04	292.58	1.39	-55.65
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004952597	0	39	0.0	-43.27	303.04	2.37	-40.90
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952598	1	41	0.0	-51.34	313.35	1.86	-49.48
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952599	0	37	0.0	-43.43	288.00	0.33	-43.10
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952600	1	43	0.0	-49.86	325.50	1.63	-48.23
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC[NH2+]C1	REAL250004952601	0	38	0.0	-60.10	293.10	1.49	-58.61
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952602	0	38	0.0	-68.65	303.46	-2.65	-71.30
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952603	0	41	0.0	-42.29	324.38	3.24	-39.05
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952604	0	41	0.0	-53.42	324.18	2.96	-50.46
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952605	0	40	0.0	-40.50	309.88	2.20	-38.30
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952606	0	43	0.0	-53.60	331.43	2.77	-50.83
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952607	0	38	0.0	-40.34	302.63	2.40	-37.94
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1CCCC[NH2+]1	REAL250004952608	0	41	0.0	-41.63	312.30	2.48	-39.15
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952609	0	37	0.0	-43.38	283.02	1.34	-42.04
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952610	1	40	0.0	-45.48	304.90	1.24	-44.24
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CCC[NH2+]1	REAL250004952611	0	38	0.0	-44.87	288.68	1.67	-43.20
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CCCC[NH2+]1	REAL250004952612	0	41	0.0	-41.42	312.34	2.49	-38.93
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952613	1	40	0.0	-45.72	303.62	0.90	-44.82
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952614	1	43	0.0	-45.27	322.88	1.88	-43.39
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004952615	0	39	0.0	-73.72	301.13	2.30	-71.42
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952616	0	41	0.0	-40.21	313.40	2.59	-37.62
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C[NH2+]CCO1	REAL250004952617	0	39	0.0	-67.03	299.76	0.95	-66.08
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952618	0	37	0.0	-42.42	292.71	1.68	-40.74
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952619	0	38	0.0	-68.69	292.33	0.70	-67.99
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952620	1	40	0.0	-45.42	310.31	1.06	-44.36
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CSC[NH2+]1	REAL250004952621	1	36	0.0	-40.30	288.07	1.53	-38.77
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952622	1	41	0.0	-47.82	322.48	-0.64	-48.46
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952623	0	37	0.0	-42.65	287.87	1.36	-41.29
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952624	1	43	0.0	-45.31	331.77	1.84	-43.47
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952625	0	37	0.0	-62.56	288.19	0.19	-62.37
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC[NH2+]C1	REAL250004952626	0	41	0.0	-61.73	312.77	1.99	-59.74
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952627	0	37	0.0	-43.43	288.00	0.33	-43.10
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952628	0	37	0.0	-43.57	287.99	0.33	-43.24
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952629	0	43	0.0	-41.13	320.09	1.77	-39.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004952631	1	38	0.0	-52.64	294.85	0.84	-51.80
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC[NH2+]1	REAL250004952633	0	41	0.0	-46.83	312.02	2.41	-44.42
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952635	0	38	0.0	-64.05	304.64	-0.14	-64.19
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952636	0	43	0.0	-64.80	326.70	1.48	-63.32
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952637	0	40	0.0	-66.77	310.31	1.04	-65.73
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952638	0	40	0.0	-42.04	298.41	0.88	-41.16
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004952639	0	38	0.0	-84.25	307.91	0.68	-83.57
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CCC(CC1)[NH2+]2	REAL250004952640	0	42	0.0	-48.19	318.84	2.51	-45.68
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(F)CC[NH2+]C1	REAL250004952641	0	38	0.0	-56.64	299.35	1.57	-55.07
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952642	1	37	0.0	-45.77	283.97	0.29	-45.48
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952643	0	41	0.0	-41.82	317.88	1.88	-39.94
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C[NH2+]CC12CC2	REAL250004952645	0	42	0.0	-60.78	323.91	2.66	-58.12
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952647	0	43	0.0	-70.50	317.29	1.44	-69.06
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC12CC[NH2+]C2	REAL250004952648	0	42	0.0	-67.42	323.18	2.91	-64.51
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C[NH2+]C1	REAL250004952649	0	38	0.0	-56.21	295.87	1.23	-54.98
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952650	0	38	0.0	-64.93	303.18	-0.38	-65.31
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952651	0	36	0.0	-44.31	298.46	2.18	-42.13
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952654	0	43	0.0	-41.66	332.00	3.12	-38.54
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004952655	0	41	0.0	-50.10	311.54	2.38	-47.72
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952656	0	40	0.0	-41.08	309.55	2.18	-38.90
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952657	0	43	0.0	-40.68	331.03	2.95	-37.73
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952658	0	41	0.0	-39.73	314.71	2.91	-36.82
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952659	0	41	0.0	-67.19	308.48	2.29	-64.90
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1C[NH2+]CCO1	REAL250004952660	0	39	0.0	-66.84	299.31	1.01	-65.83
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004952662	0	41	0.0	-45.14	312.82	1.45	-43.69
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952663	1	41	0.0	-45.94	315.42	1.84	-44.10
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1C[NH2+]CCO1	REAL250004952665	0	39	0.0	-66.01	303.93	1.00	-65.01
[NH3+]C(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC1	REAL250004952666	1	41	0.0	-47.02	312.50	1.58	-45.44
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952667	0	40	0.0	-57.85	309.93	2.06	-55.79
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952668	0	40	0.0	-43.09	301.84	2.03	-41.06
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952669	0	38	0.0	-67.72	297.36	0.72	-67.00
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952670	0	40	0.0	-63.82	304.54	0.83	-62.99
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952672	0	43	0.0	-68.53	335.58	2.97	-65.56
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CSC[NH2+]1	REAL250004952673	1	36	0.0	-40.41	288.11	1.51	-38.90
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952674	0	41	0.0	-44.86	308.97	2.39	-42.47
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952676	0	39	0.0	-41.35	300.28	-1.07	-42.42
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952677	0	41	0.0	-41.48	320.83	-0.54	-42.02
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C2CCC[NH2+]C21	REAL250004952678	0	42	0.0	-43.45	302.46	3.37	-40.08
[NH3+]C(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952679	1	38	0.0	-46.62	295.46	1.02	-45.60
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952680	0	40	0.0	-69.47	309.47	0.81	-68.66
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952681	0	37	0.0	-42.68	287.82	1.37	-41.31
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004952682	0	38	0.0	-52.03	294.32	2.20	-49.83
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952683	1	43	0.0	-45.54	331.77	1.84	-43.70
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952686	0	41	0.0	-70.69	314.41	1.33	-69.36
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC[NH2+]C1	REAL250004952687	0	36	0.0	-68.21	288.00	1.45	-66.76
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CCC[NH2+]C1	REAL250004952688	0	39	0.0	-67.86	303.16	2.34	-65.52
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952689	1	38	0.0	-42.85	303.14	0.82	-42.03
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1CCC[NH2+]C1	REAL250004952692	0	41	0.0	-63.18	311.77	2.30	-60.88
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=CO1	REAL250004952693	0	38	0.0	-53.19	309.13	0.59	-52.60
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952694	0	38	0.0	-76.65	315.37	0.88	-75.77
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952695	0	41	0.0	-41.59	313.75	2.08	-39.51
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952696	0	41	0.0	-41.66	317.86	1.88	-39.78
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)OC=C1	REAL250004952697	0	38	0.0	-50.47	307.70	0.53	-49.94
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952698	1	43	0.0	-49.91	318.50	1.48	-48.43
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952699	0	41	0.0	-69.41	325.60	-0.30	-69.71
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1[NH2+]CCC12CC2	REAL250004952700	0	42	0.0	-45.27	317.03	3.10	-42.17
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952702	0	41	0.0	-69.12	321.23	1.51	-67.61
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952703	0	41	0.0	-72.82	312.96	1.40	-71.42
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004952704	0	41	0.0	-56.22	310.21	2.22	-54.00
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952705	0	43	0.0	-65.40	328.76	1.85	-63.55
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004952706	0	41	0.0	-65.88	319.25	1.75	-64.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952707	0	40	0.0	-54.56	314.26	2.24	-52.32
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC=CC1	REAL250004952709	1	39	0.0	-52.42	300.36	1.25	-51.17
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952710	0	37	0.0	-68.39	298.78	0.35	-68.04
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952712	0	41	0.0	-53.96	326.98	2.80	-51.16
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=NO1	REAL250004952714	1	37	0.0	-84.90	307.21	-0.07	-84.97
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952715	0	41	0.0	-60.94	308.04	1.21	-59.73
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)C[C@@H]12	REAL250004952716	0	39	0.0	-70.97	305.12	1.38	-69.59
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004952719	0	38	0.0	-72.24	306.73	-1.20	-73.44
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=NN1	REAL250004952719	1	38	0.0	-87.54	311.36	-1.17	-88.71
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952721	0	43	0.0	-42.59	323.10	1.64	-40.95
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952722	0	43	0.0	-42.37	323.10	1.65	-40.72
CC12CC(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)(C1)[NH2+]C2	REAL250004952723	0	42	0.0	-50.41	320.56	2.46	-47.95
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1C[C@@H]3CC[C@H]1C3)C[NH2+]C2	REAL250004952725	0	42	0.0	-68.50	322.39	2.81	-65.69
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952726	0	40	0.0	-42.51	306.44	1.14	-41.37
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952727	0	40	0.0	-42.57	306.38	1.14	-41.43
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952728	0	41	0.0	-56.30	308.56	1.28	-55.02
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952731	1	40	0.0	-46.08	305.46	1.05	-45.03
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952732	0	40	0.0	-70.75	313.83	0.87	-69.88
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952733	0	41	0.0	-48.52	313.34	1.74	-46.78
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952734	0	35	0.0	-65.60	276.90	0.27	-65.33
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952735	0	42	0.0	-60.00	315.19	1.56	-58.44
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004952736	0	42	0.0	-71.09	314.98	2.60	-68.49
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC[NH2+]CCC1	REAL250004952737	0	42	0.0	-71.41	318.05	3.00	-68.41
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC([NH3+])C1	REAL250004952738	0	41	0.0	-70.33	310.98	1.20	-69.13
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952739	0	42	0.0	-70.88	326.21	2.14	-68.74
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC=CC1	REAL250004952740	0	42	0.0	-57.49	314.76	2.60	-54.89
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC[NH2+]C12CC2	REAL250004952741	0	42	0.0	-58.34	319.54	2.65	-55.69
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)C[C@H]12	REAL250004952742	0	39	0.0	-78.67	308.16	1.47	-77.20
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C=CC[NH2+]C1	REAL250004952743	0	39	0.0	-59.64	303.90	2.15	-57.49
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004952744	0	42	0.0	-42.20	315.46	2.78	-39.42
CC1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C[NH2+]1	REAL250004952745	0	41	0.0	-59.83	314.33	2.23	-57.60
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952746	0	33	0.0	-63.95	295.28	-6.26	-70.21
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004952747	0	31	0.0	-47.08	289.63	-6.42	-53.50
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952748	0	33	0.0	-57.81	293.62	-6.39	-64.20
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004952749	0	31	0.0	-54.58	286.50	-6.27	-60.85
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004952750	0	31	0.0	-39.84	282.27	-5.49	-45.33
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004952751	0	30	0.0	-62.12	281.60	-6.91	-69.03
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952752	1	27	0.0	-44.74	259.67	-7.73	-52.47
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952753	1	33	0.0	-43.51	294.24	-5.98	-49.49
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004952754	0	33	0.0	-66.52	303.10	-6.12	-72.64
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952755	1	30	0.0	-43.04	278.12	-6.92	-49.96
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952757	0	27	0.0	-41.74	260.29	-6.37	-48.11
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952759	0	30	0.0	-52.54	281.85	-5.83	-58.37
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952760	0	30	0.0	-41.75	277.26	-6.84	-48.59
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004952761	0	31	0.0	-54.36	283.32	-5.70	-60.06
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952762	0	33	0.0	-38.23	299.14	-5.02	-43.25
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004952763	0	31	0.0	-38.15	291.96	-4.81	-42.96
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952764	1	27	0.0	-44.76	259.67	-7.73	-52.49
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952765	0	30	0.0	-40.31	277.18	-5.86	-46.17
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952766	1	33	0.0	-43.60	294.24	-5.98	-49.58
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004952767	0	31	0.0	-40.65	283.45	-5.54	-46.19
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952768	1	27	0.0	-44.70	259.67	-7.73	-52.43
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952769	1	33	0.0	-43.52	294.24	-5.99	-49.51
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952770	0	30	0.0	-40.21	281.97	-5.52	-45.73
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004952771	0	31	0.0	-61.90	286.42	-6.49	-68.39
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952772	1	33	0.0	-43.61	299.62	-6.15	-49.76
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952773	0	30	0.0	-40.36	277.17	-5.86	-46.22
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952774	0	30	0.0	-58.27	277.50	-7.02	-65.29
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952775	0	30	0.0	-41.62	277.26	-6.84	-48.46
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952776	0	30	0.0	-41.77	277.26	-6.84	-48.61
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004952777	1	31	0.0	-46.43	283.81	-6.34	-52.77
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004952778	0	31	0.0	-58.25	293.91	-7.22	-65.47
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952779	0	33	0.0	-60.71	299.57	-6.17	-66.88
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952780	0	33	0.0	-56.44	292.17	-6.53	-62.97
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952781	1	30	0.0	-43.11	278.13	-6.92	-50.03
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)C[NH2+]C1	REAL250004952783	0	31	0.0	-51.65	284.86	-5.97	-57.62
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952784	0	31	0.0	-58.40	292.44	-7.51	-65.91
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952785	0	29	0.0	-42.11	287.72	-5.03	-47.14
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952786	0	33	0.0	-38.61	298.86	-5.02	-43.63
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952787	0	33	0.0	-53.15	299.24	-5.14	-58.29
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952788	0	33	0.0	-39.92	295.98	-5.15	-45.07
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004952789	0	31	0.0	-60.82	285.85	-6.52	-67.34
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952790	0	33	0.0	-59.18	293.79	-6.39	-65.57
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004952791	1	31	0.0	-43.79	288.82	-6.04	-49.83
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952792	0	33	0.0	-63.74	298.78	-6.39	-70.13
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952793	0	30	0.0	-40.34	277.18	-5.88	-46.22
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CC1	REAL250004952794	0	31	0.0	-44.71	287.91	-4.93	-49.64
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004952795	0	29	0.0	-60.62	277.34	-5.80	-66.42
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952796	1	31	0.0	-40.86	292.43	-6.40	-47.26
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952799	0	33	0.0	-50.34	303.53	-4.98	-55.32
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004952800	0	30	0.0	-62.22	288.08	-6.87	-69.09
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952806	0	33	0.0	-40.86	295.71	-6.04	-46.90
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952807	0	33	0.0	-40.93	295.72	-6.04	-46.97
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952809	1	33	0.0	-43.65	299.62	-6.15	-49.80
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004952810	0	28	0.0	-59.58	270.46	-6.95	-66.53
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C)CC1	REAL250004952811	0	43	0.0	-55.92	336.55	2.14	-53.78
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)CC1	REAL250004952812	1	37	0.0	-46.49	301.11	1.13	-45.36
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)CC1	REAL250004952813	1	37	0.0	-46.46	300.80	1.15	-45.31
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC)CC1	REAL250004952814	0	37	0.0	-42.82	302.19	1.24	-41.58
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CC1	REAL250004952815	0	35	0.0	-41.55	287.72	1.82	-39.73
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC)CC1	REAL250004952816	0	37	0.0	-42.84	302.20	1.24	-41.60
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CC1	REAL250004952817	0	39	0.0	-71.32	313.22	1.74	-69.58
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250004952818	0	38	0.0	-38.93	304.12	2.62	-36.31
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250004952819	0	36	0.0	-74.83	298.64	1.36	-73.47
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3CCC2CC3)CC1	REAL250004952820	1	42	0.0	-51.90	319.18	2.22	-49.68
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCCC2)CC1	REAL250004952821	0	38	0.0	-50.17	299.63	2.41	-47.76
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250004952823	0	36	0.0	-49.75	292.12	2.10	-47.65
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CC1	REAL250004952825	0	33	0.0	-50.38	277.97	1.33	-49.05
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250004952826	0	36	0.0	-48.78	292.76	1.92	-46.86
C=CC1(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CC1	REAL250004952827	0	39	0.0	-67.64	309.71	2.85	-64.79
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC([NH3+])CC3)CC1	REAL250004952828	0	42	0.0	-80.28	332.17	2.36	-77.92
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004952829	1	35	0.0	-46.30	297.44	0.95	-45.35
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC)CC1	REAL250004952830	0	40	0.0	-42.78	323.69	2.02	-40.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])S2)CC1	REAL250004952831	0	32	0.0	-85.17	295.72	1.02	-84.15
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC)CC1	REAL250004952832	0	40	0.0	-42.80	323.70	2.02	-40.78
C=CC1(S(=O)(=O)[N-]C(=O)C(C#N)C2CC[NH2+]CC2)CC1	REAL250004952833	0	39	0.0	-64.68	321.48	2.44	-62.24
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250004952834	0	38	0.0	-61.70	310.52	2.63	-59.07
C=CC1(S(=O)(=O)[N-]C(=O)CC2CSCC[NH2+]2)CC1	REAL250004952835	0	36	0.0	-40.95	303.74	2.37	-38.58
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC(C2)[NH2+]3)CC1	REAL250004952836	0	42	0.0	-67.97	308.69	2.62	-65.35
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)CC1	REAL250004952837	0	35	0.0	-54.81	287.54	1.51	-53.30
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250004952838	0	36	0.0	-75.64	292.42	2.48	-73.16
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+])CC1	REAL250004952839	0	40	0.0	-67.68	310.67	1.08	-66.60
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2(C)[NH3+])CC1	REAL250004952840	0	41	0.0	-42.09	311.07	1.70	-40.39
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CC1	REAL250004952841	0	38	0.0	-59.50	302.16	1.74	-57.76
C=CC1(S(=O)(=O)[N-]C(=O)C2(COC)CC[NH2+]C2)CC1	REAL250004952843	0	39	0.0	-59.52	317.51	0.94	-58.58
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)CC1	REAL250004952844	1	38	0.0	-57.08	326.97	1.69	-55.39
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CC1	REAL250004952845	0	33	0.0	-82.38	282.39	0.69	-81.69
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)CC1	REAL250004952847	0	35	0.0	-43.63	287.90	1.22	-42.41
C=CC1(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])CC1	REAL250004952848	0	40	0.0	-54.44	304.92	1.79	-52.65
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C)CC1	REAL250004952849	0	43	0.0	-64.73	321.34	1.84	-62.89
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CC1	REAL250004952850	1	35	0.0	-51.73	305.49	0.91	-50.82
C=CC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)CC1	REAL250004952851	0	38	0.0	-69.37	302.80	1.25	-68.12
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CC1	REAL250004952852	0	39	0.0	-51.09	315.79	2.95	-48.14
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC[NH2+]2)CC1	REAL250004952853	0	38	0.0	-47.73	302.21	2.75	-44.98
C=CC1(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)CC1	REAL250004952854	0	35	0.0	-62.30	292.92	1.87	-60.43
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250004952855	0	32	0.0	-79.83	287.34	0.02	-79.81
C=CC1(S(=O)(=O)[N-]C(=O)CCSCCC[NH3+])CC1	REAL250004952857	0	38	0.0	-78.18	332.79	1.81	-76.37
C=CC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)CC1	REAL250004952858	0	35	0.0	-58.33	291.38	-0.44	-58.77
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CC1	REAL250004952859	0	35	0.0	-58.23	293.32	0.87	-57.36
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250004952860	0	36	0.0	-86.28	303.51	1.40	-84.88
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CC1	REAL250004952861	1	39	0.0	-50.38	315.16	2.08	-48.30
C=CC1(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CC1	REAL250004952862	0	37	0.0	-85.20	314.96	3.05	-82.15
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C)CC1	REAL250004952863	0	43	0.0	-50.81	324.96	1.85	-48.96
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2CC)CC1	REAL250004952864	0	38	0.0	-59.77	309.83	2.34	-57.43
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CC[NH2+]CC2)CC1	REAL250004952865	0	42	0.0	-75.30	338.06	3.79	-71.51
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CC1	REAL250004952866	0	35	0.0	-73.14	291.58	0.77	-72.37
C=CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250004952867	0	35	0.0	-64.24	291.16	1.59	-62.65
C=CC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250004952868	0	36	0.0	-58.44	295.13	-1.29	-59.73
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CC1	REAL250004952870	0	35	0.0	-40.50	282.72	0.85	-39.65
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004952871	0	38	0.0	-69.94	306.79	1.28	-68.66
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250004952872	0	38	0.0	-47.04	295.91	1.26	-45.78
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004952873	0	38	0.0	-58.26	300.25	1.06	-57.20
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCCC[C@H]2[NH3+])CC1	REAL250004952874	0	41	0.0	-47.77	312.69	1.77	-46.00
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250004952875	0	38	0.0	-70.34	307.63	1.37	-68.97
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)CC1	REAL250004952876	0	38	0.0	-65.37	307.16	2.35	-63.02
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CC1	REAL250004952878	0	37	0.0	-37.51	295.09	2.70	-34.81
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CC1	REAL250004952879	0	39	0.0	-40.75	320.31	3.23	-37.52
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CC1	REAL250004952882	0	39	0.0	-47.64	310.26	2.16	-45.48
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(OC)C[NH2+]2)CC1	REAL250004952883	0	39	0.0	-50.88	318.83	0.76	-50.12
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250004952884	0	36	0.0	-63.06	296.37	-0.44	-63.50
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CC1	REAL250004952885	0	33	0.0	-45.15	273.25	1.46	-43.69
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CC1	REAL250004952886	0	39	0.0	-74.16	321.01	3.00	-71.16
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[NH2+]C[C@@H]2CCO3)CC1	REAL250004952887	0	37	0.0	-57.81	301.76	0.17	-57.64
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCOC2)CC1	REAL250004952888	0	39	0.0	-57.80	304.73	0.37	-57.43
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CC1	REAL250004952889	0	33	0.0	-47.64	274.34	-0.01	-47.65
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C[NH3+])O2)CC1	REAL250004952891	0	35	0.0	-83.43	304.92	0.68	-82.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)CC1	REAL250004952892	0	35	0.0	-47.18	295.89	0.00	-47.18
C=CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250004952893	0	38	0.0	-54.38	320.22	3.12	-51.26
C=CC1(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CC1	REAL250004952894	0	39	0.0	-60.98	317.77	2.95	-58.03
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250004952895	1	31	0.0	-56.84	277.94	-3.53	-60.37
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250004952896	0	32	0.0	-59.85	282.95	0.35	-59.50
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CC1	REAL250004952897	0	39	0.0	-59.03	307.88	2.59	-56.44
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C=CC)CC1	REAL250004952898	0	39	0.0	-63.13	323.58	2.87	-60.26
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250004952899	0	41	0.0	-70.99	314.85	2.18	-68.81
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CC1	REAL250004952901	0	33	0.0	-42.62	271.83	1.45	-41.17
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)CC1	REAL250004952902	0	38	0.0	-55.62	307.91	2.20	-53.42
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCC[NH3+])C=C2)CC1	REAL250004952903	0	38	0.0	-93.32	329.39	0.56	-92.76
C=CC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250004952904	0	36	0.0	-36.51	283.28	2.88	-33.63
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250004952905	0	36	0.0	-61.04	286.68	1.74	-59.30
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250004952906	0	36	0.0	-49.10	293.04	2.43	-46.67
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CC1	REAL250004952907	0	35	0.0	-67.60	286.18	1.64	-65.96
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250004952910	0	35	0.0	-89.68	304.10	1.95	-87.73
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CC1	REAL250004952911	0	35	0.0	-63.01	286.05	1.62	-61.39
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)CC1	REAL250004952913	1	37	0.0	-44.95	301.78	0.88	-44.07
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C)CC1	REAL250004952916	0	40	0.0	-42.34	313.06	2.69	-39.65
C=CC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250004952918	0	40	0.0	-78.32	331.09	2.00	-76.32
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CC1	REAL250004952920	1	35	0.0	-52.89	286.99	0.70	-52.19
C=CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2=CC=CC=C2)CC1	REAL250004952921	0	38	0.0	-41.47	318.90	2.71	-38.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250004952922	0	35	0.0	-78.84	304.10	1.93	-76.91
C=CC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CC1	REAL250004952923	0	37	0.0	-75.54	309.59	1.22	-74.32
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250004952928	0	38	0.0	-65.38	303.85	2.35	-63.03
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CC1	REAL250004952929	0	33	0.0	-43.39	277.32	1.70	-41.69
C=CC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)CC1	REAL250004952931	1	35	0.0	-49.64	289.08	1.19	-48.45
C=CC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC)CC1	REAL250004952932	1	37	0.0	-49.19	300.08	1.00	-48.19
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CC1	REAL250004952933	0	39	0.0	-69.14	311.52	2.77	-66.37
C=CC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CC1	REAL250004952934	0	32	0.0	-67.61	282.50	-3.29	-70.90
C=CC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250004952935	0	37	0.0	-64.98	299.58	-0.51	-65.49
C=CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CC1	REAL250004952936	0	35	0.0	-42.32	298.64	2.58	-39.74
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250004952937	0	38	0.0	-61.33	300.26	1.09	-60.24
C=CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CC1	REAL250004952938	0	35	0.0	-53.49	298.50	2.29	-51.20
C=CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)CC1	REAL250004952940	0	37	0.0	-53.56	305.68	2.11	-51.45
C=CC1(S(=O)(=O)[N-]C(=O)C2(OC)CC[NH2+]CC2)CC1	REAL250004952941	0	39	0.0	-53.03	305.06	0.41	-52.62
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CC1	REAL250004952942	0	35	0.0	-41.55	286.63	1.82	-39.73
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC)CC1	REAL250004952943	1	35	0.0	-48.44	307.85	0.86	-47.58
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CC1	REAL250004952945	0	35	0.0	-41.48	286.64	1.82	-39.66
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)CC1	REAL250004952946	1	35	0.0	-48.45	307.84	0.86	-47.59
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC)CC1	REAL250004952947	1	37	0.0	-44.98	291.47	0.96	-44.02
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	REAL250004952948	0	33	0.0	-72.69	280.06	1.69	-71.00
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CC1	REAL250004952949	0	35	0.0	-41.03	287.48	1.88	-39.15
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]C2)CC1	REAL250004952950	0	41	0.0	-69.76	326.27	3.06	-66.70
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CC1	REAL250004952951	0	33	0.0	-66.03	278.24	0.33	-65.70
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]CC2)CC1	REAL250004952953	0	41	0.0	-73.48	326.30	3.07	-70.41
C=CC1(S(=O)(=O)[N-]C(=O)COC2CCC[NH2+]C2)CC1	REAL250004952954	0	39	0.0	-72.48	320.42	1.99	-70.49
C=CC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250004952955	1	30	0.0	-43.40	267.79	0.88	-42.52
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC)CC1	REAL250004952956	1	35	0.0	-47.75	296.80	-1.31	-49.06
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC)CC1	REAL250004952957	1	37	0.0	-45.51	306.12	1.17	-44.34
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250004952959	0	38	0.0	-67.90	303.83	2.33	-65.57
C=CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2=CC=CC=C2)CC1	REAL250004952960	0	38	0.0	-52.82	311.91	3.15	-49.67
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CC1	REAL250004952961	0	38	0.0	-55.25	299.91	1.99	-53.26
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CC1	REAL250004952962	0	38	0.0	-44.49	299.86	2.24	-42.25
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CC1	REAL250004952963	0	35	0.0	-55.18	286.35	1.37	-53.81
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC)CC[NH2+]C2)CC1	REAL250004952964	0	38	0.0	-52.61	302.71	2.20	-50.41
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250004952966	0	38	0.0	-79.65	306.80	1.29	-78.36
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250004952967	0	38	0.0	-60.91	300.26	1.09	-59.82
C=CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)CC1	REAL250004952968	0	37	0.0	-41.34	294.84	1.08	-40.26
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CC1	REAL250004952971	0	35	0.0	-46.91	285.60	1.77	-45.14
C=CC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250004952972	0	36	0.0	-41.08	295.20	0.22	-40.86
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C[NH3+])=N2)CC1	REAL250004952975	1	31	0.0	-83.74	290.35	-1.18	-84.92
C=CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])CC1	REAL250004952976	0	37	0.0	-64.84	300.95	0.82	-64.02
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC)CC1	REAL250004952979	0	38	0.0	-44.21	325.44	1.70	-42.51
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)CCC[NH2+]1	REAL250004952980	0	39	0.0	-48.96	317.48	3.13	-45.83
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250004952982	0	38	0.0	-39.76	298.11	2.32	-37.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250004952984	0	32	0.0	-83.23	287.03	0.04	-83.19
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250004952985	0	36	0.0	-47.94	292.81	1.83	-46.11
C=CC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250004952986	0	32	0.0	-59.47	273.49	0.84	-58.63
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)CC1	REAL250004952987	0	37	0.0	-62.85	299.14	-0.81	-63.66
C=CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CCCO2)CC1	REAL250004952988	0	39	0.0	-43.22	323.04	1.37	-41.85
C=CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CC1	REAL250004952989	0	35	0.0	-41.84	292.18	1.21	-40.63
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250004952993	0	36	0.0	-60.59	297.68	1.98	-58.61
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])CC1	REAL250004952995	0	37	0.0	-70.35	291.56	0.76	-69.59
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250004952996	0	36	0.0	-57.39	298.21	2.18	-55.21
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(F)F)CC1	REAL250004952997	0	35	0.0	-73.23	295.27	1.72	-71.51
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CC1	REAL250004952998	0	39	0.0	-47.12	321.42	2.93	-44.19
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CC1	REAL250004952999	0	33	0.0	-71.71	294.44	-0.86	-72.57
C=CC1(S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C)CC1	REAL250004953003	0	43	0.0	-40.20	333.48	3.31	-36.89
C=CC1(S(=O)(=O)[N-]C(=O)C([NH2+]C)C2=CN(C)N=C2)CC1	REAL250004953004	1	38	0.0	-46.20	324.00	1.36	-44.84
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)CC1	REAL250004953005	0	39	0.0	-57.34	319.95	0.62	-56.72
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC)CC1	REAL250004953006	1	40	0.0	-44.92	320.44	1.55	-43.37
C=CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)CC1	REAL250004953007	0	37	0.0	-41.70	306.24	2.46	-39.24
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)CC1	REAL250004953009	0	35	0.0	-49.67	284.73	1.90	-47.77
C=CC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC)CC1	REAL250004953010	0	37	0.0	-40.80	305.36	2.28	-38.52
C=CC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)CC1	REAL250004953011	0	35	0.0	-39.28	295.59	2.24	-37.04
C=CC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250004953013	0	36	0.0	-71.23	298.12	0.91	-70.32
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)CC1	REAL250004953014	0	38	0.0	-43.46	296.33	2.36	-41.10
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CC1	REAL250004953015	0	34	0.0	-86.59	303.65	-1.67	-88.26
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CC1	REAL250004953016	0	35	0.0	-66.17	287.63	1.65	-64.52
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CC1	REAL250004953017	0	33	0.0	-65.89	278.27	0.33	-65.56
C=CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CC1	REAL250004953019	0	35	0.0	-45.30	287.06	0.78	-44.52
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CC1	REAL250004953020	0	36	0.0	-46.21	292.26	0.09	-46.12
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CC1	REAL250004953022	1	35	0.0	-44.41	296.21	1.14	-43.27
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250004953023	0	38	0.0	-67.88	310.04	2.42	-65.46
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C[NH2+]CC3=C2)CC1	REAL250004953024	0	36	0.0	-84.09	307.19	3.22	-80.87
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004953026	1	38	0.0	-45.30	318.94	1.73	-43.57
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CC1	REAL250004953027	0	33	0.0	-65.86	278.23	0.34	-65.52
C=CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)CC1	REAL250004953028	0	40	0.0	-41.14	310.77	1.46	-39.68
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250004953029	0	38	0.0	-56.03	294.10	2.15	-53.88
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CC1	REAL250004953030	1	35	0.0	-45.87	290.93	0.84	-45.03
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CC1	REAL250004953033	0	38	0.0	-50.06	296.16	2.30	-47.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250004953035	0	35	0.0	-43.79	295.56	1.98	-41.81
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250004953036	0	38	0.0	-72.19	297.46	2.10	-70.09
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)CC1	REAL250004953037	0	38	0.0	-45.24	299.96	2.20	-43.04
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250004953038	0	38	0.0	-61.58	296.83	2.29	-59.29
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250004953039	0	34	0.0	-70.51	299.43	0.09	-70.42
C=CC1(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)CC1	REAL250004953040	0	37	0.0	-68.32	309.83	2.31	-66.01
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC[NH3+])N=N2)CC1	REAL250004953041	0	37	0.0	-86.33	325.15	-0.91	-87.24
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)[NH3+])C=C2)CC1	REAL250004953042	0	38	0.0	-86.47	321.81	2.66	-83.81
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)CC1	REAL250004953046	1	40	0.0	-45.78	323.69	1.69	-44.09
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250004953047	0	38	0.0	-64.68	307.56	1.36	-63.32
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CC1	REAL250004953048	0	39	0.0	-62.45	302.66	2.47	-59.98
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)CC1	REAL250004953049	0	40	0.0	-41.23	310.76	1.47	-39.76
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)C[NH2+]2)CC1	REAL250004953050	0	41	0.0	-40.25	327.81	2.96	-37.29
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250004953051	1	30	0.0	-41.62	269.05	0.87	-40.75
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)CC1	REAL250004953052	0	35	0.0	-43.11	288.18	1.61	-41.50
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CC[NH2+]CC3)CC2)CC1	REAL250004953053	0	42	0.0	-59.87	331.70	3.71	-56.16
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)CC1	REAL250004953055	1	38	0.0	-53.15	306.84	1.38	-51.77
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2(C)C)CC1	REAL250004953056	1	41	0.0	-51.93	315.56	2.04	-49.89
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250004953058	1	36	0.0	-48.76	292.71	-1.10	-49.86
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC)CC1	REAL250004953059	0	40	0.0	-42.47	315.37	1.62	-40.85
C=CC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2CCCC[NH2+]2)CC1	REAL250004953060	0	41	0.0	-59.85	326.33	3.33	-56.52
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC[NH3+])C=C2)CC1	REAL250004953061	0	38	0.0	-92.12	325.62	2.73	-89.39
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC)CC1	REAL250004953062	1	37	0.0	-55.47	318.57	0.44	-55.03
C=CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCCC2)CC1	REAL250004953064	0	41	0.0	-65.61	325.90	2.14	-63.47
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CC1	REAL250004953066	0	33	0.0	-40.87	273.58	-1.74	-42.61
C=CC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250004953067	1	34	0.0	-59.30	286.09	-0.03	-59.33
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)CC1	REAL250004953068	0	35	0.0	-41.65	295.15	-1.20	-42.85
C=CC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250004953069	0	36	0.0	-59.09	294.42	2.35	-56.74
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC)CC1	REAL250004953070	0	37	0.0	-44.47	313.86	0.52	-43.95
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)CC1	REAL250004953071	1	38	0.0	-52.21	300.40	1.19	-51.02
C=CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)CC1	REAL250004953073	0	38	0.0	-61.16	302.64	1.81	-59.35
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)CC1	REAL250004953074	0	34	0.0	-44.34	291.77	-1.55	-45.89
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(C)C)CC1	REAL250004953075	0	41	0.0	-62.97	311.19	2.35	-60.62
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250004953076	0	34	0.0	-77.79	299.12	0.13	-77.66
C=CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2CCOC2)CC1	REAL250004953078	0	39	0.0	-69.41	306.04	-0.70	-70.11
C=CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCCC[NH2+]2)CC1	REAL250004953079	0	41	0.0	-59.92	326.34	3.32	-56.60
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)(C)C2)CC1	REAL250004953080	1	41	0.0	-53.05	324.74	1.79	-51.26
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)OC3)CC1	REAL250004953081	0	37	0.0	-76.67	310.70	-0.63	-77.30
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(OC)C2)CC1	REAL250004953082	1	36	0.0	-56.52	302.29	-0.87	-57.39
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2C[NH3+])CC1	REAL250004953083	0	41	0.0	-59.72	313.98	1.75	-57.97
C=CC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])C2CCC2)CC1	REAL250004953084	0	41	0.0	-56.25	324.01	2.30	-53.95
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(F)F)CC1	REAL250004953085	0	35	0.0	-56.68	299.41	1.67	-55.01
C=CC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250004953086	0	36	0.0	-78.22	298.88	-0.01	-78.23
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3C[NH2+]CCN3C=N2)CC1	REAL250004953087	0	36	0.0	-75.75	304.47	2.20	-73.55
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CC1	REAL250004953089	0	39	0.0	-61.62	311.49	2.48	-59.14
C=CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250004953090	0	38	0.0	-60.93	310.50	2.69	-58.24
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCCC)CC1	REAL250004953091	1	37	0.0	-45.63	306.10	1.18	-44.45
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC=CCC2)CC1	REAL250004953094	1	42	0.0	-44.83	335.88	2.74	-42.09
C=CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCOC2)CC1	REAL250004953095	0	39	0.0	-64.97	317.17	-0.41	-65.38
C=CC1(S(=O)(=O)[N-]C(=O)CC[C@]2(C)CCC[NH2+]2)CC1	REAL250004953096	0	41	0.0	-59.24	325.15	2.82	-56.42
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC(OC)C2)CC1	REAL250004953097	0	39	0.0	-53.89	318.18	0.85	-53.04
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250004953098	1	36	0.0	-51.85	297.91	-2.63	-54.48
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C[NH2+]2)CC1	REAL250004953099	0	41	0.0	-39.76	320.46	3.00	-36.76
C=CC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250004953101	0	34	0.0	-47.34	284.53	-0.50	-47.84
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC23CCC3)CC1	REAL250004953102	0	42	0.0	-63.54	322.82	3.29	-60.25
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004953103	0	35	0.0	-70.61	288.51	0.65	-69.96
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CC1	REAL250004953105	0	33	0.0	-67.69	277.51	1.67	-66.02
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CNN=C32)CC1	REAL250004953106	0	36	0.0	-65.90	302.75	0.24	-65.66
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CC1	REAL250004953107	0	39	0.0	-82.61	306.21	1.81	-80.80
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CC1	REAL250004953108	0	35	0.0	-62.99	286.05	1.61	-61.38
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CS2)CC1	REAL250004953109	0	32	0.0	-46.32	289.07	0.90	-45.42
C=CC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250004953110	0	36	0.0	-71.51	303.65	1.27	-70.24
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CC1	REAL250004953111	0	39	0.0	-65.35	316.16	2.87	-62.48
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CC1	REAL250004953112	0	39	0.0	-46.44	303.63	2.53	-43.91
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2OC)CC1	REAL250004953114	0	39	0.0	-71.34	317.49	1.46	-69.88
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250004953115	0	32	0.0	-53.05	283.44	-0.07	-53.12
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C[NH2+]2)CC1	REAL250004953116	0	42	0.0	-39.68	334.55	3.60	-36.08
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CC1	REAL250004953117	0	39	0.0	-41.36	310.02	2.83	-38.53
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)CC1	REAL250004953118	0	38	0.0	-49.15	300.71	2.15	-47.00
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC[C@H]([NH3+])CC2)CC1	REAL250004953119	0	41	0.0	-74.06	317.98	2.16	-71.90
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CC1	REAL250004953120	0	39	0.0	-39.48	319.49	3.17	-36.31
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(F)(F)C2)CC1	REAL250004953122	1	35	0.0	-50.29	304.40	1.10	-49.19
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@H](OC)C2)CC1	REAL250004953123	1	36	0.0	-49.94	301.86	-0.90	-50.84
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]CC2)CC1	REAL250004953124	0	42	0.0	-62.35	330.36	3.19	-59.16
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCOC2)CC1	REAL250004953126	1	39	0.0	-48.39	316.88	-0.39	-48.78
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)CC1	REAL250004953127	0	38	0.0	-43.44	296.33	2.36	-41.08
C=CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCSC2)CC1	REAL250004953128	0	36	0.0	-42.51	301.10	1.25	-41.26
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)CC1	REAL250004953129	0	38	0.0	-63.42	306.89	2.21	-61.21
C=CC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250004953130	0	32	0.0	-76.62	289.62	0.22	-76.40
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CC1	REAL250004953131	0	35	0.0	-41.56	287.99	1.42	-40.14
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CC1	REAL250004953132	0	35	0.0	-41.94	292.18	1.22	-40.72
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250004953133	0	35	0.0	-41.93	294.48	1.99	-39.94
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C(=C)F)C[NH2+]C2)CC1	REAL250004953134	0	36	0.0	-60.74	300.83	1.57	-59.17
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C2(C)C)CC1	REAL250004953135	0	41	0.0	-62.39	321.74	2.60	-59.79
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C=C)CC[NH2+]CC2)CC1	REAL250004953136	0	42	0.0	-68.05	320.86	2.84	-65.21
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCCC3)C[NH2+]2)CC1	REAL250004953137	0	42	0.0	-42.75	329.07	3.25	-39.50
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)CC1	REAL250004953138	0	38	0.0	-48.00	300.87	2.26	-45.74
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]C[C@@H]3CCCC[C@H]23)CC1	REAL250004953139	0	42	0.0	-43.98	328.07	3.28	-40.70
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)C[NH2+]2)CC1	REAL250004953140	0	42	0.0	-40.05	330.47	3.61	-36.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250004953141	0	32	0.0	-50.21	281.81	-0.13	-50.34
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2CC2CC2)CC1	REAL250004953142	0	42	0.0	-64.90	340.81	3.72	-61.18
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CCC2C3)CC1	REAL250004953143	1	42	0.0	-44.89	311.77	2.43	-42.46
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)CC1	REAL250004953144	0	38	0.0	-46.03	299.97	2.19	-43.84
C=CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)[NH3+])CC1	REAL250004953145	0	34	0.0	-53.52	299.31	-0.17	-53.69
C=CC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)CC1	REAL250004953146	1	37	0.0	-49.26	292.83	0.81	-48.45
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CC1	REAL250004953147	0	39	0.0	-42.02	315.17	2.79	-39.23
C=CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250004953148	0	35	0.0	-49.62	291.23	1.49	-48.13
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)CC1	REAL250004953149	0	38	0.0	-46.01	299.95	2.19	-43.82
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3)CCC2[NH3+])CC1	REAL250004953150	0	42	0.0	-51.16	326.79	3.46	-47.70
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(C(F)F)C2)CC1	REAL250004953151	1	35	0.0	-50.35	300.43	0.97	-49.38
C=CC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250004953152	0	35	0.0	-69.53	299.84	-0.96	-70.49
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250004953153	0	36	0.0	-44.31	296.12	2.46	-41.85
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC[NH2+]CC3)CC2)CC1	REAL250004953154	0	40	0.0	-76.24	328.41	3.61	-72.63
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C[NH3+])CC2)CC1	REAL250004953155	0	41	0.0	-84.13	325.06	2.05	-82.08
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCCCC2)CC1	REAL250004953156	1	41	0.0	-50.11	301.67	1.95	-48.16
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CC1	REAL250004953157	0	39	0.0	-45.92	302.08	2.71	-43.21
C=CC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250004953159	0	36	0.0	-70.52	303.48	1.24	-69.28
C=CC1(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])CC1	REAL250004953160	0	35	0.0	-69.18	295.56	0.85	-68.33
C=CC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2C[C@H]([NH3+])C2)CC1	REAL250004953161	0	38	0.0	-74.71	314.42	1.62	-73.09
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)CC[NH2+]CC1	REAL250004953162	0	40	0.0	-54.76	323.51	3.36	-51.40
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CC1	REAL250004953163	0	35	0.0	-76.27	292.69	0.79	-75.48
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CC1	REAL250004953164	0	35	0.0	-54.45	287.43	0.59	-53.86
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC)CC1	REAL250004953165	1	34	0.0	-39.56	296.26	-0.22	-39.78
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C3(CC3)C2)CC1	REAL250004953166	0	42	0.0	-60.81	335.67	3.60	-57.21
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CC1	REAL250004953167	0	39	0.0	-73.48	316.53	2.27	-71.21
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)CC1	REAL250004953168	0	38	0.0	-38.73	307.20	2.61	-36.12
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CC1	REAL250004953169	0	39	0.0	-43.70	296.60	2.40	-41.30
C=CC1(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CC1	REAL250004953170	0	39	0.0	-70.56	310.11	2.91	-67.65
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CC1	REAL250004953172	0	39	0.0	-58.87	316.58	2.70	-56.17
C=CC1(S(=O)(=O)[N-]C(=O)CCC([NH3+])CC)CC1	REAL250004953173	0	37	0.0	-65.47	303.02	1.19	-64.28
C=CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CC1	REAL250004953174	0	35	0.0	-66.05	293.50	1.09	-64.96
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CC1	REAL250004953175	1	39	0.0	-51.22	309.76	1.84	-49.38
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C[NH3+])C=C2)CC1	REAL250004953176	0	38	0.0	-79.32	326.48	2.53	-76.79
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004953177	0	38	0.0	-69.94	306.79	1.28	-68.66
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)CC1	REAL250004953180	0	38	0.0	-56.02	305.65	2.08	-53.94
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CC1	REAL250004953181	0	38	0.0	-41.80	308.58	2.16	-39.64
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CC1	REAL250004953182	0	38	0.0	-41.90	308.58	2.15	-39.75
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250004953183	0	36	0.0	-51.83	291.58	-0.46	-52.29
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CC1	REAL250004953184	1	33	0.0	-51.18	279.06	0.64	-50.54
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2C[NH2+]CC3)CC1	REAL250004953185	0	35	0.0	-71.36	300.32	1.38	-69.98
C=CC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CC1	REAL250004953186	0	31	0.0	-68.34	273.08	-0.31	-68.65
C=CC1(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)CC1	REAL250004953187	0	40	0.0	-57.10	315.79	1.96	-55.14
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC[NH2+]2)CC1	REAL250004953188	0	41	0.0	-59.26	318.33	2.91	-56.35
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CC[NH2+]2)CC1	REAL250004953189	0	42	0.0	-41.47	331.21	3.52	-37.95
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250004953190	1	38	0.0	-45.98	302.52	1.56	-44.42
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(C)(C)C2)CC1	REAL250004953191	1	41	0.0	-45.86	329.39	1.93	-43.93
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3(CCC3)C2)CC1	REAL250004953192	1	42	0.0	-46.87	339.95	2.77	-44.10
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3C[NH3+])CC1	REAL250004953193	0	42	0.0	-45.79	316.62	2.05	-43.74
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC3(CCC3)C2)CC1	REAL250004953195	0	42	0.0	-57.91	336.38	2.43	-55.48
C=CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]CC2)CC1	REAL250004953196	0	38	0.0	-49.45	304.72	2.06	-47.39
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC([NH3+])(CC2)CC3)CC1	REAL250004953197	0	42	0.0	-85.51	326.75	1.99	-83.52
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CC1	REAL250004953199	0	39	0.0	-44.91	310.02	2.92	-41.99
C=CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CC1	REAL250004953200	0	38	0.0	-67.74	307.09	1.14	-66.60
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@@H]2CC[C@H](C3)[NH2+]2)CC1	REAL250004953201	0	40	0.0	-72.67	313.82	3.33	-69.34
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C)CC1	REAL250004953202	1	41	0.0	-47.86	338.93	0.41	-47.45
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOCC)CC1	REAL250004953203	1	38	0.0	-47.67	318.65	-0.35	-48.02
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CC1	REAL250004953204	0	38	0.0	-42.84	308.47	2.08	-40.76
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250004953205	0	36	0.0	-68.68	299.30	-0.98	-69.66
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004953206	0	35	0.0	-53.84	301.31	2.13	-51.71
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250004953207	0	38	0.0	-67.90	303.83	2.33	-65.57
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)CC1	REAL250004953208	1	40	0.0	-43.38	312.50	1.65	-41.73
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CC[NH2+]2)CC1	REAL250004953210	0	35	0.0	-44.00	298.08	1.95	-42.05
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC3CCC2C3)CC1	REAL250004953211	0	42	0.0	-55.74	321.57	2.01	-53.73
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250004953212	0	38	0.0	-69.69	306.78	1.28	-68.41
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](C[NH3+])(OC)C2)CC1	REAL250004953213	0	39	0.0	-77.83	315.91	0.51	-77.32
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCCC3)CC1	REAL250004953214	0	42	0.0	-61.43	322.53	2.73	-58.70
C=CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]CC2)CC1	REAL250004953216	0	38	0.0	-70.90	312.88	2.34	-68.56
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC([NH3+])CC2)CC1	REAL250004953217	0	41	0.0	-79.19	316.71	1.74	-77.45
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250004953219	0	34	0.0	-84.26	300.03	0.02	-84.24
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC=CCC[C@H]2[NH3+])CC1	REAL250004953220	0	42	0.0	-56.83	299.58	2.49	-54.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250004953221	1	31	0.0	-84.78	281.53	-0.74	-85.52
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@@H]3CC[C@@H](C3)C2)CC1	REAL250004953222	1	42	0.0	-46.75	317.12	2.54	-44.21
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CC1	REAL250004953223	0	35	0.0	-56.71	286.29	0.80	-55.91
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC(C)(C)C2)CC1	REAL250004953224	0	41	0.0	-54.70	322.63	2.17	-52.53
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CC1	REAL250004953225	0	39	0.0	-59.59	309.66	2.69	-56.90
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])CCO2)CC1	REAL250004953226	0	39	0.0	-81.81	318.75	0.59	-81.22
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CC1	REAL250004953227	0	39	0.0	-43.72	298.56	1.93	-41.79
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]CC3)CC1	REAL250004953228	0	42	0.0	-76.81	330.91	3.35	-73.46
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CC1	REAL250004953229	0	39	0.0	-29.37	310.17	2.09	-27.28
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CC1	REAL250004953231	0	33	0.0	-69.52	283.69	0.78	-68.74
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3CCC(C3)C2)CC1	REAL250004953232	1	42	0.0	-52.98	305.82	1.98	-51.00
C=CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CC1	REAL250004953233	1	36	0.0	-55.82	301.96	1.54	-54.28
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC(C)[NH3+])N=C2)CC1	REAL250004953234	0	38	0.0	-71.16	328.60	0.67	-70.49
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(OC)C2)CC1	REAL250004953235	0	39	0.0	-49.21	312.31	0.57	-48.64
C=CC1(S(=O)(=O)[N-]C(=O)CC2COC(C[NH3+])C2)CC1	REAL250004953236	0	39	0.0	-74.27	319.96	-0.20	-74.47
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)CC1	REAL250004953237	0	40	0.0	-42.84	319.35	1.75	-41.09
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)CC1	REAL250004953238	0	36	0.0	-49.24	292.52	0.84	-48.40
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250004953239	0	32	0.0	-70.97	285.78	-1.84	-72.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250004953239	1	32	0.0	-87.29	285.68	-1.83	-89.12
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250004953240	0	38	0.0	-38.96	304.12	2.62	-36.34
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CC1	REAL250004953241	0	39	0.0	-70.78	310.00	2.50	-68.28
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)CC1	REAL250004953242	0	37	0.0	-41.17	294.44	1.10	-40.07
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)CC1	REAL250004953243	0	37	0.0	-41.14	294.85	1.08	-40.06
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250004953244	0	38	0.0	-38.96	304.16	2.62	-36.34
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)CC1	REAL250004953245	0	36	0.0	-47.98	299.61	1.78	-46.20
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)CC1	REAL250004953247	0	40	0.0	-42.73	319.35	1.75	-40.98
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250004953248	0	38	0.0	-67.88	303.84	2.32	-65.56
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC[NH2+]C2)CC1	REAL250004953249	0	42	0.0	-58.91	324.89	3.52	-55.39
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)CC1	REAL250004953250	0	36	0.0	-63.98	298.17	2.07	-61.91
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]C2)CC1	REAL250004953251	0	39	0.0	-58.41	317.08	2.47	-55.94
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC[NH2+]C2)CC1	REAL250004953252	0	41	0.0	-43.25	312.02	3.43	-39.82
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CC1	REAL250004953253	0	39	0.0	-62.72	314.75	3.47	-59.25
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250004953254	0	36	0.0	-44.95	287.12	-1.03	-45.98
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250004953255	0	35	0.0	-55.36	287.65	0.62	-54.74
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC[NH2+]C2)CC1	REAL250004953256	0	41	0.0	-68.36	318.15	2.42	-65.94
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CC1	REAL250004953257	1	39	0.0	-46.48	307.39	2.09	-44.39
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCSCC2)CC1	REAL250004953258	1	36	0.0	-51.41	297.07	1.01	-50.40
C=CC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250004953259	0	34	0.0	-75.97	289.75	-1.54	-77.51
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CC1	REAL250004953262	0	39	0.0	-75.14	316.34	2.72	-72.42
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CCC3)CC1	REAL250004953263	0	42	0.0	-57.60	321.57	3.35	-54.25
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])S2)CC1	REAL250004953264	1	31	0.0	-80.94	290.79	-0.94	-81.88
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)CC1	REAL250004953265	0	35	0.0	-71.46	300.32	-0.10	-71.56
C=CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C)CC1	REAL250004953266	0	43	0.0	-54.18	330.48	2.46	-51.72
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]C3)CC1	REAL250004953269	0	42	0.0	-75.48	330.59	3.38	-72.10
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CC1	REAL250004953270	0	38	0.0	-55.99	302.19	1.95	-54.04
C=CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCC[NH2+]C2)CC1	REAL250004953271	0	42	0.0	-75.27	338.09	3.77	-71.50
C=CC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])CC1	REAL250004953272	0	34	0.0	-62.83	288.95	0.21	-62.62
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CC1	REAL250004953273	0	34	0.0	-88.06	303.04	0.03	-88.03
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)CC1	REAL250004953274	0	35	0.0	-48.64	288.09	1.12	-47.52
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2=CC=CN=C2)CC1	REAL250004953275	0	37	0.0	-42.95	313.75	0.93	-42.02
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250004953276	0	36	0.0	-59.23	294.17	0.94	-58.29
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250004953277	0	36	0.0	-69.62	293.45	1.97	-67.65
C=CC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250004953278	0	36	0.0	-69.38	299.37	-1.00	-70.38
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])CCO2)CC1	REAL250004953279	0	39	0.0	-73.85	311.66	-0.55	-74.40
C=CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CC1	REAL250004953280	0	39	0.0	-61.25	307.93	1.91	-59.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250004953281	0	36	0.0	-71.25	292.35	2.33	-68.92
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CC1	REAL250004953282	0	39	0.0	-57.51	307.29	2.33	-55.18
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)CC1	REAL250004953283	0	35	0.0	-68.84	289.93	0.57	-68.27
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250004953284	0	36	0.0	-71.41	302.52	1.49	-69.92
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CO[C@H]3C[NH2+]C[C@H]32)CC1	REAL250004953285	0	37	0.0	-54.50	297.50	0.03	-54.47
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)(C)O2)CC1	REAL250004953286	0	39	0.0	-66.44	313.26	1.63	-64.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CC1	REAL250004953287	1	33	0.0	-72.17	290.04	1.24	-70.93
C=CC1(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CC1	REAL250004953288	0	39	0.0	-69.61	315.46	1.91	-67.70
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CC1	REAL250004953289	0	38	0.0	-55.72	301.18	1.91	-53.81
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)(C)CO2)CC1	REAL250004953290	0	39	0.0	-61.55	314.69	1.54	-60.01
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250004953291	0	38	0.0	-66.37	312.93	0.86	-65.51
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250004953292	0	36	0.0	-54.99	293.45	1.97	-53.02
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CC1	REAL250004953293	0	39	0.0	-72.98	302.66	2.76	-70.22
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250004953294	0	36	0.0	-57.22	298.03	2.04	-55.18
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(C)C)CC1	REAL250004953295	0	41	0.0	-63.90	322.48	2.53	-61.37
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250004953296	0	35	0.0	-80.54	296.94	0.80	-79.74
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250004953297	0	35	0.0	-71.32	297.91	0.86	-70.46
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CC1	REAL250004953298	0	33	0.0	-78.39	282.45	0.81	-77.58
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C[NH3+])CC1	REAL250004953299	0	35	0.0	-38.43	301.10	2.00	-36.43
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CC1	REAL250004953300	0	39	0.0	-53.16	308.18	1.73	-51.43
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCOC2)CC1	REAL250004953301	1	39	0.0	-49.30	312.13	0.05	-49.25
C=CC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CC1	REAL250004953302	0	33	0.0	-59.26	277.66	1.48	-57.78
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)CC1	REAL250004953304	1	36	0.0	-40.34	294.60	0.47	-39.87
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250004953305	0	36	0.0	-42.04	290.06	2.11	-39.93
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(OC)CC[NH2+]2)CC1	REAL250004953306	0	39	0.0	-44.37	311.75	0.60	-43.77
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H](OCC)C[NH2+]2)CC1	REAL250004953307	0	39	0.0	-42.24	323.24	0.99	-41.25
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CC1	REAL250004953308	1	39	0.0	-47.09	312.26	2.34	-44.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CC1	REAL250004953309	0	35	0.0	-83.42	308.65	-0.16	-83.58
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)CC1	REAL250004953310	0	35	0.0	-57.08	288.00	1.52	-55.56
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953311	0	35	0.0	-69.15	301.99	-0.53	-69.68
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953312	1	32	0.0	-49.49	280.06	-1.35	-50.84
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953313	1	35	0.0	-47.84	298.50	-0.54	-48.38
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953315	0	32	0.0	-46.16	280.68	0.00	-46.16
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953317	0	35	0.0	-58.55	302.24	0.56	-57.99
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953318	0	35	0.0	-46.24	297.64	-0.46	-46.70
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953319	1	32	0.0	-48.94	279.66	-1.29	-50.23
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953320	0	35	0.0	-45.09	297.55	0.51	-44.58
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953321	1	32	0.0	-49.46	280.05	-1.35	-50.81
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953322	0	35	0.0	-44.70	302.37	0.85	-43.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953323	0	35	0.0	-45.12	297.57	0.51	-44.61
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953324	0	35	0.0	-64.45	297.89	-0.64	-65.09
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953325	0	35	0.0	-46.74	297.65	-0.47	-47.21
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953326	0	35	0.0	-46.25	297.65	-0.47	-46.72
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953327	1	35	0.0	-47.34	298.51	-0.55	-47.89
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953328	0	35	0.0	-45.01	297.55	0.51	-44.50
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953332	0	33	0.0	-66.22	290.85	-0.56	-66.78
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953333	0	39	0.0	-58.26	314.16	-2.15	-60.41
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953334	1	33	0.0	-50.50	282.88	-3.53	-54.03
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953335	1	33	0.0	-51.19	282.09	-3.28	-54.47
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953336	0	33	0.0	-48.59	283.32	-3.14	-51.73
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953337	0	31	0.0	-46.87	268.86	-2.57	-49.44
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953338	0	33	0.0	-48.59	283.32	-3.14	-51.73
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)CC12	REAL250004953339	0	35	0.0	-75.43	294.36	-2.65	-78.08
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953340	0	34	0.0	-44.47	285.26	-1.76	-46.23
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)[C@H]2C[C@H]21	REAL250004953341	0	32	0.0	-77.76	279.72	-3.07	-80.83
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2CCC1CC2	REAL250004953342	1	38	0.0	-54.41	300.31	-2.17	-56.58
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004953343	0	34	0.0	-50.98	282.22	-1.95	-52.93
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC1CC[NH2+]2	REAL250004953345	0	32	0.0	-51.52	272.58	-2.17	-53.69
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CC(C1)C[NH2+]2	REAL250004953347	0	29	0.0	-51.90	258.84	-3.09	-54.99
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC(C[NH2+]1)C2	REAL250004953348	0	32	0.0	-50.79	273.93	-2.50	-53.29
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CC1C[NH2+]CCC2	REAL250004953349	0	35	0.0	-70.96	290.73	-1.56	-72.52
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953350	0	38	0.0	-76.79	317.20	-1.83	-78.62
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953351	1	31	0.0	-51.84	278.54	-3.46	-55.30
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953352	0	36	0.0	-48.63	304.82	-2.36	-50.99
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004953353	0	28	0.0	-86.27	276.84	-3.40	-89.67
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953354	0	36	0.0	-48.66	304.82	-2.36	-51.02
N#CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]CC1	REAL250004953355	0	35	0.0	-68.63	302.61	-1.93	-70.56
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953356	0	34	0.0	-64.52	291.65	-1.79	-66.31
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953357	0	32	0.0	-45.78	284.93	-2.01	-47.79
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953358	0	38	0.0	-71.97	289.79	-1.75	-73.72
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953359	0	31	0.0	-59.21	268.29	-2.85	-62.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CCC[NH2+]CC1	REAL250004953360	0	32	0.0	-76.62	273.51	-1.95	-78.57
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953361	0	36	0.0	-53.12	291.58	-3.40	-56.52
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953362	0	37	0.0	-49.29	290.53	-2.77	-52.06
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953363	0	34	0.0	-63.98	284.55	-2.62	-66.60
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]C1	REAL250004953365	0	35	0.0	-58.92	299.74	-3.51	-62.43
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953366	1	34	0.0	-62.64	308.08	-2.72	-65.36
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953367	0	29	0.0	-83.15	263.53	-3.75	-86.90
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953369	0	31	0.0	-50.76	270.53	-3.31	-54.07
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)[NH3+]	REAL250004953370	0	36	0.0	-52.91	290.69	-2.44	-55.35
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953371	0	39	0.0	-49.47	299.84	-2.04	-51.51
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953372	1	31	0.0	-56.79	286.58	-3.50	-60.29
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953373	0	34	0.0	-74.05	284.18	-3.11	-77.16
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC12CCC[NH2+]C2	REAL250004953374	0	35	0.0	-54.10	296.93	-1.47	-55.57
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]1	REAL250004953375	0	34	0.0	-48.89	283.19	-1.64	-50.53
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953376	0	31	0.0	-64.91	273.59	-2.59	-67.50
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CO1	REAL250004953377	0	28	0.0	-81.69	268.47	-4.40	-86.09
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953379	0	34	0.0	-80.76	313.92	-2.61	-83.37
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953380	0	31	0.0	-74.48	273.93	-4.73	-79.21
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953381	0	31	0.0	-65.87	274.40	-3.48	-69.35
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)C2	REAL250004953382	0	32	0.0	-87.45	284.63	-3.04	-90.49
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2(CCC2)C1	REAL250004953383	1	35	0.0	-55.44	294.88	-2.43	-57.87
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953384	0	33	0.0	-86.04	296.07	-1.40	-87.44
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953385	0	39	0.0	-52.63	306.07	-2.55	-55.18
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953386	0	34	0.0	-62.72	285.02	-2.05	-64.77
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004953387	0	38	0.0	-78.18	319.23	-0.62	-78.80
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953388	0	31	0.0	-75.81	273.76	-3.58	-79.39
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)C1CC[NH2+]C1	REAL250004953389	0	31	0.0	-68.91	273.03	-2.78	-71.69
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953390	0	32	0.0	-60.35	281.65	-5.36	-65.71
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953392	0	31	0.0	-43.61	264.50	-3.54	-47.15
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953393	0	34	0.0	-73.63	287.91	-3.13	-76.76
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953394	0	34	0.0	-52.78	277.20	-3.08	-55.86
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953395	0	34	0.0	-64.08	281.38	-3.31	-67.39
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953396	0	37	0.0	-47.89	294.12	-2.59	-50.48
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953397	0	34	0.0	-73.61	289.03	-3.05	-76.66
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]1	REAL250004953398	0	34	0.0	-67.58	288.47	-2.09	-69.67
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2C=CC1[NH2+]C2	REAL250004953400	0	33	0.0	-65.11	279.27	-2.03	-67.14
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC(C2CC2)[NH2+]1	REAL250004953401	0	35	0.0	-44.68	301.84	-1.19	-45.87
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]CC12CCCC2	REAL250004953404	0	35	0.0	-48.18	291.77	-1.94	-50.12
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953405	0	35	0.0	-52.81	299.89	-3.66	-56.47
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953406	0	32	0.0	-68.45	275.06	-4.05	-72.50
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004953407	0	29	0.0	-49.40	258.24	-2.60	-52.00
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953408	0	35	0.0	-76.59	302.14	-1.43	-78.02
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004953409	0	33	0.0	-62.06	282.64	-4.24	-66.30
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCOC1	REAL250004953410	0	35	0.0	-59.55	285.87	-4.00	-63.55
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953411	0	29	0.0	-51.30	255.51	-4.31	-55.61
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC(C[NH3+])=C1	REAL250004953413	0	31	0.0	-85.19	286.06	-3.72	-88.91
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953414	0	31	0.0	-52.44	280.32	-4.28	-56.72
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953415	0	34	0.0	-58.75	301.32	-1.29	-60.04
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953416	0	35	0.0	-64.17	299.31	-1.52	-65.69
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=CO1	REAL250004953417	1	27	0.0	-63.38	259.08	-7.91	-71.29
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1(F)F	REAL250004953418	0	28	0.0	-65.44	264.07	-4.02	-69.46
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004953419	0	35	0.0	-62.69	289.01	-1.83	-64.52
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953420	0	35	0.0	-66.66	304.73	-1.53	-68.19
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953421	0	37	0.0	-73.82	295.97	-2.20	-76.02
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004953423	0	29	0.0	-46.48	251.40	-2.81	-49.29
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953424	0	34	0.0	-60.02	288.79	-2.21	-62.23
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004953425	0	34	0.0	-94.09	310.51	-3.87	-97.96
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004953426	0	32	0.0	-39.52	264.82	-1.54	-41.06
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004953427	0	32	0.0	-63.40	267.51	-2.65	-66.05
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004953428	0	32	0.0	-48.98	274.34	-2.01	-50.99
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]CC1	REAL250004953429	0	31	0.0	-71.02	267.31	-2.78	-73.80
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004953432	0	31	0.0	-91.59	285.23	-2.47	-94.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC[NH2+]C1	REAL250004953433	0	31	0.0	-64.36	267.18	-2.79	-67.15
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953435	1	33	0.0	-49.84	283.21	-3.53	-53.37
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953438	0	36	0.0	-48.91	295.77	-1.71	-50.62
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953440	0	36	0.0	-80.68	312.21	-2.42	-83.10
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004953442	1	31	0.0	-53.12	268.28	-3.72	-56.84
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004953443	0	34	0.0	-46.47	299.96	-1.66	-48.13
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953444	0	31	0.0	-82.28	285.23	-2.48	-84.76
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953445	0	33	0.0	-78.45	290.72	-3.20	-81.65
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953450	0	34	0.0	-69.36	284.97	-2.04	-71.40
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004953451	0	29	0.0	-47.12	258.57	-2.72	-49.84
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004953453	1	31	0.0	-49.96	270.38	-3.24	-53.20
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953454	1	33	0.0	-50.37	280.91	-3.46	-53.83
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC12CC[NH2+]CC2	REAL250004953455	0	35	0.0	-71.75	294.10	-1.40	-73.15
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953456	0	28	0.0	-71.14	263.63	-7.70	-78.84
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953457	0	33	0.0	-68.46	280.71	-4.88	-73.34
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953458	0	31	0.0	-47.06	279.77	-1.83	-48.89
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953459	0	34	0.0	-66.55	281.38	-3.28	-69.83
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953460	0	31	0.0	-57.51	279.63	-2.12	-59.63
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953462	0	33	0.0	-57.59	286.81	-2.31	-59.90
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]CC1	REAL250004953463	0	35	0.0	-70.85	291.74	-3.77	-74.62
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1CCCC[NH2+]1	REAL250004953464	0	31	0.0	-46.09	267.27	-2.52	-48.61
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953465	1	31	0.0	-53.12	289.13	-3.57	-56.69
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CCCC[NH2+]1	REAL250004953467	0	31	0.0	-46.03	267.31	-2.52	-48.55
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953468	1	31	0.0	-53.24	288.97	-3.56	-56.80
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953469	1	33	0.0	-50.23	278.36	-3.21	-53.44
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004953470	0	29	0.0	-74.82	261.04	-2.74	-77.56
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953471	0	31	0.0	-45.78	268.46	-2.51	-48.29
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953472	0	37	0.0	-72.96	307.40	-1.35	-74.31
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CCO1	REAL250004953473	0	29	0.0	-67.01	259.37	-3.96	-70.97
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953475	0	37	0.0	-76.07	307.39	-1.34	-77.41
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953476	0	35	0.0	-74.44	301.53	-2.31	-76.75
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CSC[NH2+]1	REAL250004953477	1	26	0.0	-48.48	248.90	-3.53	-52.01
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953478	1	31	0.0	-53.34	277.91	-5.72	-59.06
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953479	1	33	0.0	-50.23	287.23	-3.24	-53.47
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953481	0	34	0.0	-71.58	284.96	-2.05	-73.63
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004953482	0	34	0.0	-53.53	298.38	-1.29	-54.82
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]CC1	REAL250004953483	0	34	0.0	-60.72	281.03	-2.37	-63.09
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]C1	REAL250004953484	0	34	0.0	-50.40	281.00	-2.14	-52.54
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]C1	REAL250004953485	0	31	0.0	-59.52	267.47	-3.05	-62.57
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]C1	REAL250004953486	0	34	0.0	-56.41	282.44	-1.78	-58.19
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953488	0	34	0.0	-82.28	287.91	-3.12	-85.40
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953489	0	34	0.0	-64.50	281.38	-3.28	-67.78
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953490	0	33	0.0	-46.10	275.57	-3.28	-49.38
O=C([N-]S(=O)(=O)C1=NNC=C1)C1COCC[NH2+]1	REAL250004953492	1	29	0.0	-44.85	258.61	-4.92	-49.77
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]1	REAL250004953493	0	31	0.0	-48.76	267.74	-2.79	-51.55
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953494	0	32	0.0	-46.71	276.33	-4.16	-50.87
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1COCC[NH2+]1	REAL250004953495	1	29	0.0	-45.48	258.45	-4.91	-50.39
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CS1	REAL250004953497	1	27	0.0	-84.33	271.48	-5.62	-89.95
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953498	0	33	0.0	-67.48	282.17	-3.57	-71.05
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953501	0	34	0.0	-50.20	306.56	-2.68	-52.88
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]1	REAL250004953502	0	35	0.0	-47.51	297.14	-1.00	-48.51
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCCC[NH2+]1	REAL250004953504	0	34	0.0	-43.78	279.47	-2.12	-45.90
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004953506	0	28	0.0	-84.36	268.16	-4.39	-88.75
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC(CC1)[NH2+]2	REAL250004953507	0	32	0.0	-49.03	273.83	-2.61	-51.64
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(F)CC[NH2+]C1	REAL250004953508	0	28	0.0	-61.61	254.53	-3.52	-65.13
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953509	0	33	0.0	-64.91	280.28	-5.19	-70.10
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953510	0	35	0.0	-47.00	304.33	-3.06	-50.06
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004953511	0	31	0.0	-47.41	269.12	-2.96	-50.37
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CC12CC2	REAL250004953515	0	32	0.0	-64.89	279.42	-2.42	-67.31
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953517	0	33	0.0	-74.47	272.67	-3.55	-78.02
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC12CC[NH2+]C2	REAL250004953518	0	32	0.0	-71.56	278.37	-2.12	-73.68
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CCC1(F)F	REAL250004953519	0	31	0.0	-74.25	276.39	-2.67	-76.92
O=C([N-]S(=O)(=O)C1=NNC=C1)C1([NH2+]C2CC2)CCC1	REAL250004953520	0	35	0.0	-50.45	296.50	-0.41	-50.86
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004953521	0	29	0.0	-73.31	275.57	-5.28	-78.59
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953525	0	39	0.0	-44.77	313.60	-1.03	-45.80
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CN(C)N=C1	REAL250004953526	0	34	0.0	-49.98	305.12	-3.03	-53.01
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953527	0	35	0.0	-60.45	301.05	-3.80	-64.25
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953528	1	36	0.0	-49.63	301.11	-2.86	-52.49
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953529	0	33	0.0	-46.47	287.38	-1.95	-48.42
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004953531	0	31	0.0	-49.88	266.01	-2.53	-52.41
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953532	0	33	0.0	-45.48	286.47	-2.13	-47.61
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953533	0	31	0.0	-43.76	274.95	-2.17	-45.93
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953535	0	32	0.0	-74.51	279.25	-3.43	-77.94
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953536	0	34	0.0	-62.16	283.83	-2.18	-64.34
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004953537	0	30	0.0	-90.94	284.78	-6.10	-97.04
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953538	0	31	0.0	-69.36	268.89	-2.75	-72.11
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[NH2+]CCO1	REAL250004953539	0	29	0.0	-67.00	259.36	-3.96	-70.96
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004953541	0	31	0.0	-51.10	268.18	-3.59	-54.69
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C[NH2+]CCO1	REAL250004953542	0	32	0.0	-52.59	273.38	-4.31	-56.90
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953544	1	31	0.0	-50.10	275.67	-3.23	-53.33
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953545	0	34	0.0	-72.14	291.63	-1.98	-74.12
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2C[NH2+]CC2=C1	REAL250004953546	0	32	0.0	-86.67	288.32	-1.20	-87.87
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953548	1	34	0.0	-50.85	300.04	-2.68	-53.53
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[NH2+]CCO1	REAL250004953549	0	29	0.0	-67.02	259.36	-3.96	-70.98
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953550	0	36	0.0	-45.94	291.88	-2.90	-48.84
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004953551	0	34	0.0	-53.80	280.97	-2.30	-56.10
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCC1	REAL250004953552	1	31	0.0	-52.12	272.11	-3.45	-55.57
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC[NH2+]1	REAL250004953555	0	34	0.0	-51.06	280.04	-1.98	-53.04
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953557	0	31	0.0	-50.61	276.68	-2.36	-52.97
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC[NH2+]CC1	REAL250004953558	0	34	0.0	-73.42	278.72	-2.33	-75.75
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953559	0	34	0.0	-45.65	288.77	-2.00	-47.65
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCC[NH2+]C1	REAL250004953560	0	34	0.0	-60.89	278.32	-2.24	-63.13
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=N1	REAL250004953561	0	30	0.0	-73.62	280.56	-4.33	-77.95
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953562	0	33	0.0	-71.47	290.96	-2.11	-73.58
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004953563	0	33	0.0	-90.33	306.28	-5.34	-95.67
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004953564	0	34	0.0	-89.46	302.91	-1.75	-91.21
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953568	1	36	0.0	-50.48	304.80	-2.72	-53.20
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953569	0	34	0.0	-69.33	288.84	-3.07	-72.40
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2CCC1[NH2+]C2	REAL250004953570	0	35	0.0	-44.71	284.13	-1.62	-46.33
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953571	0	36	0.0	-45.94	291.88	-2.91	-48.85
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953572	0	37	0.0	-46.22	309.17	-1.46	-47.68
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CSC[NH2+]1	REAL250004953573	1	26	0.0	-44.45	248.27	-3.53	-47.98
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953574	0	31	0.0	-48.80	269.90	-2.83	-51.63
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CC[NH2+]CC2)CC1	REAL250004953575	0	38	0.0	-64.63	312.98	-0.68	-65.31
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953577	1	34	0.0	-55.36	286.83	-3.10	-58.46
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953578	1	37	0.0	-54.08	296.66	-2.36	-56.44
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCOC1	REAL250004953580	1	32	0.0	-59.46	272.06	-5.18	-64.64
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953581	0	36	0.0	-48.31	296.48	-2.76	-51.07
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953582	0	37	0.0	-62.18	307.63	-1.10	-63.28
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004953583	0	34	0.0	-93.88	306.74	-1.69	-95.57
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953584	1	33	0.0	-59.98	299.86	-3.99	-63.97
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004953586	0	37	0.0	-68.89	305.05	-2.32	-71.21
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]CCC2=C1C=CO2	REAL250004953587	1	32	0.0	-51.53	283.69	-1.98	-53.51
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953588	0	29	0.0	-46.06	255.43	-6.15	-52.21
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C2[NH2+]CCOC21	REAL250004953589	1	30	0.0	-55.56	258.82	-4.27	-59.83
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953590	0	31	0.0	-47.16	276.27	-5.58	-52.74
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C2CCC[NH2+]C21	REAL250004953591	0	32	0.0	-62.89	276.06	-2.03	-64.92
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953592	0	33	0.0	-49.27	294.98	-3.86	-53.13
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953593	1	34	0.0	-54.84	282.30	-3.09	-57.93
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953595	0	34	0.0	-63.17	283.66	-2.61	-65.78
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953596	0	30	0.0	-48.17	276.22	-5.85	-54.02
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953597	0	37	0.0	-66.16	292.31	-1.96	-68.12
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953598	0	30	0.0	-81.43	280.25	-4.29	-85.72
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCOC1	REAL250004953600	0	35	0.0	-59.12	294.31	-4.15	-63.27
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953601	0	37	0.0	-62.20	307.63	-1.10	-63.30
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953602	1	37	0.0	-55.55	305.92	-2.61	-58.16
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)CO2	REAL250004953603	0	33	0.0	-79.37	291.87	-5.07	-84.44
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953605	0	37	0.0	-64.83	295.10	-2.57	-67.40
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCC1	REAL250004953606	0	37	0.0	-59.73	305.34	-2.11	-61.84
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004953607	0	31	0.0	-58.84	280.74	-2.77	-61.61
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953608	0	32	0.0	-79.79	280.00	-4.30	-84.09
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2C[NH2+]CCN2C=N1	REAL250004953609	0	32	0.0	-81.44	285.60	-2.19	-83.63
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CC12CCC2	REAL250004953611	0	35	0.0	-66.17	293.03	-1.99	-68.16
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953612	0	34	0.0	-64.52	291.62	-1.72	-66.24
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953613	1	33	0.0	-51.06	287.23	-3.24	-54.30
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953616	1	38	0.0	-49.70	316.86	-1.69	-51.39
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCOC1	REAL250004953617	0	35	0.0	-67.76	298.31	-4.83	-72.59
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]1	REAL250004953618	0	37	0.0	-62.86	306.28	-1.60	-64.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC(OC)C1	REAL250004953619	0	35	0.0	-43.27	296.93	-3.18	-46.45
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[C@H](O)C1	REAL250004953620	1	32	0.0	-53.96	277.25	-7.06	-61.02
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)[NH2+]C1	REAL250004953621	0	37	0.0	-44.61	301.59	-1.42	-46.03
O=C([N-]S(=O)(=O)C1=NNC=C1)C12COC(C[NH2+]1)C2	REAL250004953623	0	30	0.0	-48.30	264.45	-4.83	-53.13
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CCC12CCC2	REAL250004953624	0	38	0.0	-67.52	303.98	-1.09	-68.61
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953625	0	31	0.0	-72.99	268.99	-3.77	-76.76
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CCC[NH2+]C1	REAL250004953627	0	29	0.0	-68.60	258.62	-2.73	-71.33
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CC2=CNN=C21	REAL250004953628	0	32	0.0	-72.37	284.59	-4.19	-76.56
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953629	0	35	0.0	-50.26	280.00	-2.46	-52.72
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1CCC[NH2+]C1	REAL250004953630	0	31	0.0	-63.46	267.33	-2.82	-66.28
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)SC=C1	REAL250004953631	0	28	0.0	-52.73	270.21	-3.47	-56.20
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953632	0	32	0.0	-74.12	284.77	-3.02	-77.14
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004953633	0	35	0.0	-68.96	298.12	-1.51	-70.47
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CC(C[NH2+]1)CCC2	REAL250004953634	0	35	0.0	-47.13	283.54	-1.86	-48.99
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953636	0	35	0.0	-75.17	298.64	-2.86	-78.03
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CO1	REAL250004953637	0	28	0.0	-59.03	264.57	-4.46	-63.49
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953638	0	38	0.0	-45.30	316.28	-0.77	-46.07
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004953639	0	35	0.0	-44.62	291.49	-1.56	-46.18
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953640	0	34	0.0	-64.48	288.01	-2.20	-66.68
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953641	0	37	0.0	-77.27	298.75	-2.64	-79.91
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953642	0	35	0.0	-44.73	301.04	-1.22	-45.95
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC(F)(F)C1	REAL250004953644	1	31	0.0	-56.43	285.37	-3.28	-59.71
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC[NH2+]CC1	REAL250004953646	0	38	0.0	-69.85	311.96	-1.16	-71.01
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953648	1	35	0.0	-52.66	296.72	-4.56	-57.22
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953649	0	34	0.0	-49.08	277.44	-1.96	-51.04
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCSC1	REAL250004953650	0	32	0.0	-46.36	282.34	-3.18	-49.54
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953651	0	34	0.0	-65.63	288.02	-2.20	-67.83
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953652	0	28	0.0	-79.39	270.75	-4.19	-83.58
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004953653	0	31	0.0	-47.44	269.13	-2.96	-50.40
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004953654	0	31	0.0	-46.72	273.31	-3.17	-49.89
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953655	0	31	0.0	-47.05	275.30	-2.51	-49.56
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C[NH2+]C1	REAL250004953656	0	32	0.0	-65.82	281.95	-2.79	-68.61
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953657	0	37	0.0	-65.17	302.81	-1.78	-66.95
C=CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]CC1	REAL250004953658	0	38	0.0	-71.53	302.75	-1.49	-73.02
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CCCC2)C[NH2+]1	REAL250004953659	0	38	0.0	-46.59	310.48	-1.16	-47.75
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C[NH2+]1	REAL250004953660	0	34	0.0	-51.97	282.00	-2.10	-54.07
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004953661	0	38	0.0	-52.28	298.50	-0.78	-53.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC2(CCC2)C[NH2+]1	REAL250004953662	0	38	0.0	-44.40	311.98	-0.87	-45.27
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC=C1	REAL250004953663	0	28	0.0	-56.67	262.94	-4.52	-61.19
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004953664	0	38	0.0	-67.68	321.83	-0.71	-68.39
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC2CCC1C2	REAL250004953665	1	38	0.0	-51.06	305.55	-1.67	-52.73
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)[NH2+]C1	REAL250004953666	0	34	0.0	-51.46	281.07	-2.18	-53.64
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953667	0	30	0.0	-56.71	280.60	-4.58	-61.29
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953668	1	33	0.0	-50.54	273.62	-3.62	-54.16
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CCC2)C[NH2+]1	REAL250004953669	0	35	0.0	-45.73	296.45	-1.64	-47.37
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(CF)CC[NH2+]C1	REAL250004953670	0	31	0.0	-50.47	272.77	-2.96	-53.43
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)[NH2+]C1	REAL250004953671	0	34	0.0	-51.46	281.07	-2.18	-53.64
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953672	0	38	0.0	-53.95	303.68	-1.27	-55.22
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC(C(F)F)C1	REAL250004953673	1	31	0.0	-49.97	281.52	-3.45	-53.42
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953674	0	31	0.0	-72.53	280.97	-5.38	-77.91
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]CCC12CC2	REAL250004953675	0	32	0.0	-49.58	277.18	-1.95	-51.53
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2=CC[NH2+]CC2)CC1	REAL250004953676	0	36	0.0	-73.11	310.83	-0.93	-74.04
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953677	0	37	0.0	-85.63	306.35	-2.38	-88.01
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCCCC1	REAL250004953678	1	37	0.0	-52.82	289.88	-2.85	-55.67
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004953679	0	35	0.0	-50.43	286.69	-1.86	-52.29
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953681	0	32	0.0	-73.23	284.60	-3.05	-76.28
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953682	0	31	0.0	-71.29	276.66	-3.58	-74.87
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953683	0	34	0.0	-77.94	295.58	-2.80	-80.74
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]CC1	REAL250004953684	0	36	0.0	-62.75	302.69	-0.84	-63.59
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953685	0	31	0.0	-74.17	273.36	-3.65	-77.82
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004953686	0	31	0.0	-55.77	268.71	-3.84	-59.61
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953688	0	38	0.0	-64.38	316.88	-0.78	-65.16
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC12CCC2	REAL250004953689	0	35	0.0	-62.58	301.41	-2.14	-64.72
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)[NH2+]1	REAL250004953690	0	34	0.0	-43.44	288.28	-1.81	-45.25
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953691	0	35	0.0	-47.18	283.71	-2.01	-49.19
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CC1CC[NH2+]CC2	REAL250004953692	0	35	0.0	-70.89	290.95	-1.51	-72.40
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(C1)CCC[NH2+]2	REAL250004953694	0	35	0.0	-41.37	290.40	-1.32	-42.69
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953695	0	33	0.0	-69.06	284.14	-3.23	-72.29
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953696	0	31	0.0	-68.93	274.62	-3.33	-72.26
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC2CC21	REAL250004953697	1	35	0.0	-53.03	287.56	-2.49	-55.52
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004953698	0	34	0.0	-82.53	307.61	-1.89	-84.42
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953699	0	34	0.0	-73.63	287.91	-3.13	-76.76
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]C1	REAL250004953702	0	34	0.0	-60.39	287.58	-2.25	-62.64
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953703	0	34	0.0	-46.79	289.73	-2.25	-49.04
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953704	0	34	0.0	-46.74	289.70	-2.25	-48.99
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCO1	REAL250004953705	0	32	0.0	-51.10	277.45	-5.01	-56.11
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC=CC1	REAL250004953706	1	29	0.0	-53.58	260.05	-3.76	-57.34
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NOC2=C1C[NH2+]CC2	REAL250004953707	0	31	0.0	-76.37	281.62	-3.05	-79.42
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953708	0	27	0.0	-72.06	254.18	-4.73	-76.79
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953709	0	36	0.0	-60.98	297.29	-2.40	-63.38
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCC[NH2+]1	REAL250004953710	0	37	0.0	-63.56	299.17	-1.48	-65.04
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CCC2)CC[NH2+]1	REAL250004953711	0	38	0.0	-47.01	312.41	-0.89	-47.90
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCC1	REAL250004953712	1	34	0.0	-53.40	282.91	-2.73	-56.13
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953713	1	37	0.0	-53.49	306.75	-2.31	-55.80
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC2(CCC2)C1	REAL250004953714	1	38	0.0	-53.16	320.91	-1.60	-54.76
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953715	0	38	0.0	-91.04	309.02	-2.18	-93.22
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2(CCC2)C1	REAL250004953717	0	38	0.0	-54.96	314.86	-2.09	-57.05
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(CF)CC[NH2+]CC1	REAL250004953718	0	34	0.0	-65.50	286.57	-2.30	-67.80
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(CC1)CC2	REAL250004953719	0	38	0.0	-87.62	307.87	-2.43	-90.05
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]CCC12CCC2	REAL250004953721	0	35	0.0	-50.82	292.36	-1.76	-52.58
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[C@@H]([NH3+])C1	REAL250004953722	0	34	0.0	-72.89	288.20	-3.26	-76.15
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004953723	0	36	0.0	-75.19	294.96	-1.09	-76.28
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953724	1	37	0.0	-52.18	320.03	-4.00	-56.18
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953725	1	34	0.0	-52.39	299.76	-4.76	-57.15
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953726	0	34	0.0	-46.10	289.71	-2.28	-48.38
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CO1	REAL250004953727	0	32	0.0	-72.18	281.51	-5.35	-77.53
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953728	0	31	0.0	-58.19	282.44	-2.29	-60.48
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953729	0	34	0.0	-71.60	284.95	-2.05	-73.65
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953730	1	36	0.0	-48.07	294.02	-2.80	-50.87
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC(F)(F)CC[NH2+]1	REAL250004953732	0	31	0.0	-49.56	279.22	-2.47	-52.03
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2CCC1C2	REAL250004953733	0	38	0.0	-56.35	302.34	-2.37	-58.72
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953734	0	34	0.0	-73.64	287.91	-3.13	-76.77
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953735	0	35	0.0	-81.80	296.89	-3.74	-85.54
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CC12CCCC2	REAL250004953736	0	38	0.0	-66.29	305.61	-1.52	-67.81
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)C1CC[NH2+]CC1	REAL250004953738	0	34	0.0	-73.12	293.28	-2.08	-75.20
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953739	0	37	0.0	-82.42	297.53	-2.68	-85.10
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953741	0	30	0.0	-88.94	281.16	-4.40	-93.34
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953742	0	38	0.0	-59.19	294.14	-1.93	-61.12
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NO1	REAL250004953743	1	27	0.0	-88.00	262.66	-5.16	-93.16
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C[C@@H]2CC[C@@H](C2)C1	REAL250004953744	1	38	0.0	-49.03	298.25	-1.87	-50.90
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953745	0	31	0.0	-61.82	267.41	-3.57	-65.39
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953746	0	37	0.0	-58.43	306.33	-2.85	-61.28
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CC2)CC[NH2+]C1	REAL250004953747	0	35	0.0	-60.26	290.41	-1.44	-61.70
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953748	0	35	0.0	-76.12	293.92	-3.57	-79.69
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953749	0	35	0.0	-48.10	279.84	-2.45	-50.55
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(C1)CC[NH2+]CC2	REAL250004953750	0	38	0.0	-79.14	312.20	-1.08	-80.22
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]CCC1C1CC1	REAL250004953751	0	35	0.0	-50.83	296.29	-1.43	-52.26
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C[C@@H]12	REAL250004953753	0	29	0.0	-72.14	265.03	-3.67	-75.81
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2CCC(C2)C1	REAL250004953754	1	38	0.0	-48.87	298.11	-1.85	-50.72
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]C1	REAL250004953755	1	32	0.0	-61.67	283.10	-2.87	-64.54
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004953756	0	34	0.0	-74.28	309.72	-3.78	-78.06
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953757	0	35	0.0	-66.57	299.65	-3.80	-70.37
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CO1	REAL250004953758	0	35	0.0	-77.46	300.70	-4.63	-82.09
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953759	0	36	0.0	-50.07	300.30	-2.79	-52.86
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004953760	0	32	0.0	-53.90	273.66	-3.41	-57.31
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NN1	REAL250004953761	0	28	0.0	-90.31	266.81	-6.27	-96.58
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953761	1	28	0.0	-73.66	266.90	-6.28	-79.94
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953762	0	34	0.0	-43.58	285.25	-1.76	-45.34
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004953763	0	35	0.0	-73.39	291.07	-1.94	-75.33
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953764	0	33	0.0	-48.36	278.47	-3.39	-51.75
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953765	0	33	0.0	-48.40	278.47	-3.39	-51.79
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953766	0	34	0.0	-43.55	285.26	-1.76	-45.31
CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)[NH2+]C2	REAL250004953767	0	32	0.0	-51.62	280.81	-2.66	-54.28
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953769	0	36	0.0	-48.61	300.48	-2.63	-51.24
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953770	0	34	0.0	-71.60	284.96	-2.05	-73.65
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CCC2)CC[NH2+]C1	REAL250004953771	0	38	0.0	-57.77	305.97	-0.90	-58.67
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C[NH2+]C2	REAL250004953772	0	32	0.0	-71.18	277.68	-2.25	-73.43
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC[NH2+]C1	REAL250004953773	0	35	0.0	-63.13	298.17	-1.91	-65.04
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]C1	REAL250004953774	0	37	0.0	-50.00	293.14	-0.94	-50.94
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CCC[NH2+]2)CC1	REAL250004953775	0	35	0.0	-65.80	294.83	-0.96	-66.76
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953776	0	32	0.0	-50.07	268.25	-5.35	-55.42
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953777	0	31	0.0	-59.47	268.72	-3.78	-63.25
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]C1	REAL250004953778	0	37	0.0	-73.77	299.78	-2.01	-75.78
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC=CCC1	REAL250004953779	1	35	0.0	-53.24	294.10	-2.05	-55.29
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCSCC1	REAL250004953780	1	32	0.0	-49.85	274.47	-2.11	-51.96
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)OC2	REAL250004953781	0	30	0.0	-80.56	270.97	-5.98	-86.54
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(C1)CC[NH2+]C2	REAL250004953784	0	35	0.0	-74.73	297.34	-1.69	-76.42
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004953785	0	38	0.0	-67.92	302.90	-1.12	-69.04
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004953786	1	27	0.0	-81.96	271.92	-5.36	-87.32
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953787	0	31	0.0	-73.12	284.87	-4.43	-77.55
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953788	0	39	0.0	-54.91	313.77	-2.57	-57.48
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(C1)CCC[NH2+]C2	REAL250004953791	0	38	0.0	-77.66	311.71	-1.04	-78.70
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]C1	REAL250004953792	0	34	0.0	-60.95	283.34	-2.41	-63.36
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC1C1CCC[NH2+]C1	REAL250004953793	0	38	0.0	-78.24	319.20	-0.65	-78.89
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953794	0	30	0.0	-63.48	270.06	-4.23	-67.71
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NO1	REAL250004953795	0	30	0.0	-91.41	284.17	-4.40	-95.81
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953796	0	31	0.0	-48.98	269.21	-3.29	-52.27
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CN=C1	REAL250004953797	0	33	0.0	-48.29	294.88	-3.45	-51.74
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953798	0	32	0.0	-62.42	275.41	-3.46	-65.88
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004953799	0	32	0.0	-76.58	274.34	-2.41	-78.99
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CO1	REAL250004953800	0	32	0.0	-72.27	280.49	-5.42	-77.69
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC([NH3+])CCO1	REAL250004953801	0	35	0.0	-65.59	293.41	-4.77	-70.36
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C[C@H]12	REAL250004953802	0	35	0.0	-78.07	288.62	-2.51	-80.58
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC[NH2+]CCC1	REAL250004953803	0	32	0.0	-74.26	273.48	-2.07	-76.33
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]C12CCC2	REAL250004953804	0	35	0.0	-61.41	293.01	-1.90	-63.31
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC([NH3+])C1	REAL250004953805	0	31	0.0	-71.26	271.95	-3.85	-75.11
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953806	0	32	0.0	-74.41	281.56	-2.91	-77.32
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004953807	0	33	0.0	-57.08	278.35	-4.48	-61.56
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004953808	0	35	0.0	-68.68	294.37	-2.66	-71.34
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC2=C1C[NH2+]C2	REAL250004953809	1	29	0.0	-75.26	271.19	-3.18	-78.44
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C21	REAL250004953810	0	35	0.0	-46.31	277.05	-1.82	-48.13
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953811	0	34	0.0	-59.28	284.19	-2.42	-61.70
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C[NH2+]1	REAL250004953812	0	35	0.0	-63.63	295.80	-2.76	-66.39
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004953813	0	34	0.0	-67.15	290.32	-3.29	-70.44
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC=CC1	REAL250004953814	0	32	0.0	-52.71	274.73	-2.46	-55.17
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2CC1C[NH2+]C2	REAL250004953815	0	35	0.0	-39.73	276.01	-1.21	-40.94
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]C12CC2	REAL250004953816	0	32	0.0	-61.01	278.70	-2.33	-63.34
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953817	0	37	0.0	-60.83	306.01	-1.81	-62.64
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953818	0	31	0.0	-81.88	276.28	-3.60	-85.48
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953819	0	31	0.0	-75.41	279.09	-3.56	-78.97
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C[C@H]12	REAL250004953820	0	29	0.0	-80.00	263.74	-3.65	-83.65
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953821	0	31	0.0	-43.72	282.23	-2.33	-46.05
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C2	REAL250004953822	0	35	0.0	-58.80	289.25	-2.70	-61.50
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCOC1	REAL250004953823	1	35	0.0	-51.85	293.26	-4.38	-56.23
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C=CC[NH2+]C1	REAL250004953824	0	29	0.0	-63.47	258.95	-2.94	-66.41
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953826	1	32	0.0	-44.88	275.73	-3.95	-48.83
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004953827	0	32	0.0	-46.42	271.30	-2.29	-48.71
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953828	0	35	0.0	-49.78	292.93	-3.78	-53.56
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953829	0	35	0.0	-47.41	304.39	-3.43	-50.84
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC2CC2C1	REAL250004953830	1	35	0.0	-56.21	291.97	-1.92	-58.13
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004953831	0	31	0.0	-86.44	289.78	-4.60	-91.04
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C[NH2+]1	REAL250004953832	0	31	0.0	-61.61	269.75	-2.87	-64.48
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953833	0	44	0.0	-78.30	345.32	-1.80	-80.10
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953834	0	44	0.0	-81.41	343.36	-1.62	-83.03
CNC(=O)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953839	0	40	0.0	-81.34	329.92	-2.59	-83.93
C=CCCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953840	0	42	0.0	-78.24	341.81	-1.79	-80.03
CCC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953849	0	39	0.0	-81.72	309.85	0.35	-81.37
CSCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953850	0	37	0.0	-78.71	315.04	0.34	-78.37
CC(C)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953857	0	42	0.0	-80.99	330.86	1.16	-79.83
CCC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953859	0	42	0.0	-80.46	327.58	1.05	-79.41
C=CCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953860	0	37	0.0	-80.52	304.61	0.43	-80.09
CCCCC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953861	0	45	0.0	-81.71	352.79	1.89	-79.82
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953862	0	39	0.0	-82.68	320.05	0.26	-82.42
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953863	0	36	0.0	-96.42	312.66	-3.84	-100.26
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC=CC2)C1	REAL250004953864	0	38	0.0	-81.64	306.68	0.83	-80.81
C=CCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953865	0	40	0.0	-80.88	326.11	1.21	-79.67
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953866	0	39	0.0	-85.89	318.63	0.23	-85.66
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CC2)C1	REAL250004953867	0	37	0.0	-81.45	302.09	0.59	-80.86
CO[C@@H](C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953868	0	37	0.0	-84.68	303.88	-0.93	-85.61
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953869	0	36	0.0	-81.00	303.20	-0.56	-81.56
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004953870	0	39	0.0	-83.03	325.24	0.32	-82.71
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC=CCC2)C1	REAL250004953871	0	41	0.0	-81.40	324.27	1.54	-79.86
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CSC=N2)C1	REAL250004953872	0	33	0.0	-86.86	294.49	-1.74	-88.60
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC23CC3)C1	REAL250004953873	0	38	0.0	-83.18	314.17	1.31	-81.87
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCOCC2)C1	REAL250004953874	0	41	0.0	-82.50	324.34	-0.82	-83.32
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CSC=C2)C1	REAL250004953875	0	34	0.0	-85.12	299.93	0.32	-84.80
CCOCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953876	0	40	0.0	-79.14	325.83	-0.86	-80.00
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CCC2)C1	REAL250004953877	0	40	0.0	-81.31	318.20	1.16	-80.15
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CCOC2)C1	REAL250004953878	0	41	0.0	-80.68	324.51	-0.86	-81.54
CC(C)(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953879	0	39	0.0	-81.82	310.94	0.27	-81.55
CCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953880	0	39	0.0	-80.96	313.30	0.65	-80.31
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C1	REAL250004953881	0	36	0.0	-82.62	303.79	-0.31	-82.93
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=CO2)C1	REAL250004953882	0	34	0.0	-85.03	289.18	-0.59	-85.62
CC(=O)NCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953883	0	37	0.0	-78.77	308.68	-3.21	-81.98
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C1	REAL250004953884	0	37	0.0	-86.21	308.76	1.45	-84.76
CC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953885	0	39	0.0	-80.05	308.53	0.43	-79.62
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCCCC2)C1	REAL250004953886	0	43	0.0	-82.16	332.48	1.64	-80.52
CCCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953887	0	42	0.0	-81.08	335.62	1.38	-79.70
CC1=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=CO1	REAL250004953888	0	37	0.0	-84.33	309.52	0.11	-84.22
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2C=CCC2)C1	REAL250004953889	0	41	0.0	-82.43	326.50	1.56	-80.87
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953890	0	37	0.0	-86.70	307.91	0.97	-85.73
CC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004953891	0	40	0.0	-86.42	330.16	2.13	-84.29
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCC2)C1	REAL250004953892	0	37	0.0	-82.10	297.01	0.39	-81.71
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCCC2)C1	REAL250004953893	0	40	0.0	-82.25	314.21	0.92	-81.33
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953894	0	40	0.0	-84.08	322.73	2.12	-81.96
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CCCC2)C1	REAL250004953895	0	43	0.0	-81.13	333.49	1.69	-79.44
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=CS2)C1	REAL250004953896	0	34	0.0	-84.29	297.90	0.43	-83.86
CC(C)(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953897	0	42	0.0	-78.49	324.32	0.85	-77.64
CC1CC1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953898	0	37	0.0	-81.26	297.62	0.49	-80.77
CCC(CC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953899	0	42	0.0	-80.69	325.66	1.63	-79.06
CC(C)SCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953900	0	40	0.0	-82.58	333.10	1.05	-81.53
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004953901	0	40	0.0	-86.90	330.17	2.12	-84.78
CCOCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953902	0	37	0.0	-84.18	304.88	-0.68	-84.86
CN1C=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004953903	0	37	0.0	-84.40	313.22	-0.85	-85.25
CSC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953904	0	37	0.0	-83.40	312.63	0.05	-83.35
CCSCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953905	0	40	0.0	-78.69	336.50	1.22	-77.47
CCCCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953906	0	45	0.0	-80.88	357.11	2.16	-78.72
CCCC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953907	0	42	0.0	-81.95	331.29	1.11	-80.84
CC1=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)OC=C1	REAL250004953908	0	37	0.0	-84.81	307.08	0.05	-84.76
C=CCSCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953909	0	38	0.0	-82.23	327.64	0.98	-81.25
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CCCO2)C1	REAL250004953910	0	41	0.0	-86.48	327.17	0.00	-86.48
CC(=O)NCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953911	0	40	0.0	-88.82	331.09	-2.58	-91.40
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953912	0	38	0.0	-87.84	312.85	1.30	-86.54
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004953915	0	39	0.0	-87.26	323.84	-0.68	-87.94
NC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004953916	0	39	0.0	-87.80	323.73	-0.67	-88.47
CC(C)C(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953919	0	41	0.0	-78.09	323.61	-2.18	-80.27
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953920	0	44	0.0	-81.74	344.42	-1.88	-83.62
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953922	0	39	0.0	-83.09	320.73	-6.99	-90.08
CC[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953923	0	38	0.0	-78.40	307.49	-3.13	-81.53
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953924	0	39	0.0	-82.22	318.53	-0.38	-82.60
NOCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953925	0	33	0.0	-83.50	278.52	-3.28	-86.78
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953926	0	44	0.0	-81.14	336.16	-1.72	-82.86
NC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCCC1	REAL250004953927	0	42	0.0	-80.56	328.93	-1.95	-82.51
NC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004953929	0	36	0.0	-80.51	296.46	-3.03	-83.54
CC(N)(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004953932	0	42	0.0	-81.38	332.29	-1.62	-83.00
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953934	0	44	0.0	-80.09	344.57	-1.70	-81.79
CC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)N1C	REAL250004953935	0	41	0.0	-88.39	330.95	1.86	-86.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004953936	0	37	0.0	-85.80	313.12	0.18	-85.62
NCC(=O)NCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953938	1	39	0.0	-78.72	323.85	-6.10	-84.82
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953946	0	41	0.0	-78.42	322.68	-2.51	-80.93
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953949	0	41	0.0	-81.68	320.33	-2.54	-84.22
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953950	0	44	0.0	-80.92	338.78	-1.51	-82.43
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CNCCO2)C1	REAL250004953953	1	40	0.0	-84.94	320.55	-3.47	-88.41
CCCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953956	0	41	0.0	-81.57	326.98	-2.38	-83.95
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CSCN2)C1	REAL250004953957	0	37	0.0	-78.21	310.10	-3.01	-81.22
COCCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953958	0	42	0.0	-82.29	339.21	-4.09	-86.38
CCCCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953960	0	44	0.0	-81.41	348.48	-1.60	-83.01
NC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004953966	0	38	0.0	-84.37	318.71	-1.59	-85.96
NC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250004953967	0	39	0.0	-80.38	310.31	-2.49	-82.87
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2COCCN2)C1	REAL250004953968	0	40	0.0	-79.41	318.98	-4.28	-83.69
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=COC=C2)C1	REAL250004953970	0	34	0.0	-86.73	291.50	-0.65	-87.38
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C1	REAL250004953971	0	40	0.0	-80.30	319.88	-4.27	-84.57
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953977	0	38	0.0	-81.36	304.67	-3.10	-84.46
COCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953979	0	39	0.0	-79.94	319.95	-4.83	-84.77
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953980	0	38	0.0	-79.44	317.83	-2.90	-82.34
C#CCNCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953984	1	37	0.0	-81.93	315.20	-2.31	-84.24
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCCC1	REAL250004953985	0	43	0.0	-83.17	333.54	1.45	-81.72
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C1	REAL250004953992	1	40	0.0	-84.93	320.56	-3.47	-88.40
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=N1	REAL250004953993	0	38	0.0	-87.78	317.70	-1.64	-89.42
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953995	0	42	0.0	-81.26	334.88	-1.54	-82.80
NC1=CN=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004953996	0	37	0.0	-86.74	314.48	-3.57	-90.31
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C1	REAL250004953997	1	40	0.0	-84.87	318.30	-3.43	-88.30
NC(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CCC1	REAL250004953998	0	42	0.0	-82.06	334.13	-1.84	-83.90
NC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)N=C1	REAL250004954003	0	38	0.0	-89.16	317.62	-2.51	-91.67
COC1(CC(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004954005	0	41	0.0	-83.55	331.31	0.07	-83.48
COCCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954006	0	43	0.0	-80.22	346.97	-0.28	-80.50
CC(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004954007	0	40	0.0	-80.67	319.55	1.22	-79.45
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C1	REAL250004954008	0	38	0.0	-78.02	311.70	-3.36	-81.38
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCC2F)C1	REAL250004954009	0	37	0.0	-86.09	301.99	0.42	-85.67
COC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954010	0	40	0.0	-82.36	323.11	-0.36	-82.72
CCCC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954011	0	45	0.0	-80.23	349.07	1.80	-78.43
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCCCO2)C1	REAL250004954012	0	41	0.0	-86.05	325.39	0.33	-85.72
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCOC1	REAL250004954013	0	41	0.0	-79.78	324.58	-1.15	-80.93
CCCC=CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954014	0	40	0.0	-83.11	327.29	1.21	-81.90
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)C1	REAL250004954015	0	38	0.0	-84.53	323.71	0.73	-83.80
CCC=CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954016	0	37	0.0	-83.40	305.80	0.43	-82.97
COCC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954017	0	40	0.0	-79.59	324.51	-1.19	-80.78
CCC(CC)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954018	0	45	0.0	-80.78	345.61	1.65	-79.13
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954019	0	45	0.0	-80.80	343.92	1.51	-79.29
CCCC(CC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954020	0	45	0.0	-81.13	347.49	2.36	-78.77
COC(C)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954021	0	43	0.0	-81.97	345.01	-0.29	-82.26
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954022	0	43	0.0	-82.46	335.37	1.59	-80.87
COCC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954023	0	43	0.0	-81.53	341.47	-0.46	-81.99
CCCC(C)=CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954024	0	43	0.0	-81.80	343.79	1.86	-79.94
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=COC=N2)C1	REAL250004954025	0	33	0.0	-85.46	286.03	-4.13	-89.59
CC(C)C(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954026	0	42	0.0	-80.51	325.70	0.88	-79.63
CCC(SC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954027	0	40	0.0	-80.19	334.35	0.81	-79.38
CSC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954028	0	40	0.0	-82.19	330.86	0.87	-81.32
COCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954029	0	40	0.0	-82.78	325.47	-1.06	-83.84
CCOC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954030	0	40	0.0	-85.05	325.92	-0.02	-85.07
CCOCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954031	0	43	0.0	-82.64	347.33	-0.10	-82.74
CC(C)OCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954032	0	43	0.0	-79.34	346.10	-0.12	-79.46
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954033	0	37	0.0	-82.24	305.65	-0.33	-82.57
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)COCC2CC2)C1	REAL250004954034	0	41	0.0	-84.61	336.55	0.90	-83.71
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2=NNC=C2)C1	REAL250004954035	0	37	0.0	-88.05	309.37	-1.47	-89.52
N#CCCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954036	0	40	0.0	-81.28	334.15	1.16	-80.12
CC1CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954037	0	40	0.0	-82.26	317.61	0.94	-81.32
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954038	0	45	0.0	-78.63	338.54	1.33	-77.30
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954039	0	43	0.0	-77.76	332.16	1.29	-76.47
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CCC2CCC2)C1	REAL250004954040	0	43	0.0	-81.40	340.82	1.90	-79.50
COC1CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954041	0	41	0.0	-84.94	331.34	-0.70	-85.64
N#CC1=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=CO1	REAL250004954042	0	35	0.0	-80.47	312.36	-0.12	-80.59
CC1(CCC(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004954043	0	43	0.0	-81.14	339.77	1.79	-79.35
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954044	0	36	0.0	-79.64	302.73	-1.79	-81.43
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1(F)F	REAL250004954045	0	37	0.0	-81.01	312.82	0.62	-80.39
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C1	REAL250004954046	0	36	0.0	-82.17	303.26	-4.37	-86.54
CC1COC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954047	0	41	0.0	-86.01	327.24	0.24	-85.77
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C1	REAL250004954048	0	41	0.0	-84.76	325.06	1.69	-83.07
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C1	REAL250004954049	0	37	0.0	-83.64	307.35	0.69	-82.95
C=CCOCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954050	0	38	0.0	-84.45	317.78	-0.11	-84.56
CSCC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954051	0	40	0.0	-79.25	334.27	0.85	-78.40
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954052	0	45	0.0	-81.47	347.86	1.51	-79.96
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C1	REAL250004954053	0	35	0.0	-91.30	299.41	-1.20	-92.50
CC1=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)OC=N1	REAL250004954054	0	36	0.0	-82.41	301.87	-3.31	-85.72
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C1	REAL250004954055	0	35	0.0	-84.63	297.64	-1.49	-86.12
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CCC2CC2)C1	REAL250004954056	0	40	0.0	-80.95	323.41	1.43	-79.52
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954057	0	40	0.0	-81.67	318.27	0.99	-80.68
CSC=CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954058	0	35	0.0	-82.06	306.83	-0.04	-82.10
CC1=COC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954059	0	37	0.0	-86.11	310.37	0.01	-86.10
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=CCC1	REAL250004954060	0	41	0.0	-82.16	326.60	1.34	-80.82
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC3CC3C2)C1	REAL250004954061	0	41	0.0	-82.34	325.41	1.67	-80.67
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954062	0	43	0.0	-82.02	334.12	1.34	-80.68
CC1=COC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004954063	0	37	0.0	-85.37	311.03	0.10	-85.27
C=CC(CC)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954064	0	43	0.0	-79.45	341.85	1.66	-77.79
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C1	REAL250004954065	0	41	0.0	-82.23	323.26	1.72	-80.51
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC=CC1	REAL250004954066	0	41	0.0	-82.06	324.22	1.42	-80.64
CC(C)(CF)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954067	0	39	0.0	-77.24	316.55	0.34	-76.90
CC(CF)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954068	0	36	0.0	-76.83	297.65	-0.17	-77.00
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1F	REAL250004954069	0	37	0.0	-79.01	307.55	0.59	-78.42
COCC(OC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954070	0	41	0.0	-83.26	334.63	-1.53	-84.79
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)C1	REAL250004954071	0	42	0.0	-84.13	344.31	2.84	-81.29
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)COC2CC2)C1	REAL250004954072	0	38	0.0	-85.11	315.25	0.10	-85.01
CCC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)COC1	REAL250004954073	0	41	0.0	-80.92	323.55	-1.00	-81.92
CCC(C)OCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954074	0	43	0.0	-84.83	346.74	0.82	-84.01
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954075	0	38	0.0	-90.59	314.14	-0.10	-90.69
CN1C=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=N1	REAL250004954076	0	37	0.0	-91.11	310.62	-0.83	-91.94
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCCOC2)C1	REAL250004954077	0	41	0.0	-79.78	323.49	-0.75	-80.53
CCCSCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954078	0	40	0.0	-82.09	336.33	1.22	-80.87
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)C1	REAL250004954079	0	37	0.0	-76.99	310.25	0.56	-76.43
CC1=CON=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954080	0	36	0.0	-85.73	302.49	-0.70	-86.43
CC1(C)CC1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954081	0	40	0.0	-81.70	318.24	0.99	-80.71
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C=C2CCCC2)C1	REAL250004954082	0	41	0.0	-83.97	324.51	1.69	-82.28
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C1	REAL250004954083	0	37	0.0	-86.15	307.29	0.27	-85.88
CCOC(CC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954084	0	43	0.0	-85.26	342.68	0.65	-84.61
CC(CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004954085	0	43	0.0	-80.10	338.19	1.88	-78.22
CC1=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)N=CO1	REAL250004954086	0	36	0.0	-84.94	302.01	-3.29	-88.23
C=CCCOCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954087	0	41	0.0	-83.63	339.19	0.68	-82.95
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C1	REAL250004954088	0	34	0.0	-78.62	297.63	-0.53	-79.15
CC(C)OCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954089	0	40	0.0	-84.37	325.15	0.06	-84.31
CCC(OC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954090	0	40	0.0	-83.25	325.39	-0.16	-83.41
COC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954091	0	37	0.0	-84.62	303.83	-0.94	-85.56
CN1C=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)N=N1	REAL250004954092	0	36	0.0	-84.63	306.13	-2.30	-86.93
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC=CCO2)C1	REAL250004954093	0	39	0.0	-85.50	317.19	0.19	-85.31
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CC(F)C2)C1	REAL250004954094	0	40	0.0	-79.40	324.74	1.25	-78.15
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)C1	REAL250004954095	0	37	0.0	-79.74	309.91	-2.87	-82.61
C=C(C)CCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954097	0	43	0.0	-81.06	347.72	1.87	-79.19
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954098	0	35	0.0	-77.46	302.01	0.27	-77.19
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954099	0	39	0.0	-83.08	320.74	-6.99	-90.07
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C1	REAL250004954100	0	38	0.0	-83.48	320.89	0.27	-83.21
CCC(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C(C)C	REAL250004954101	0	45	0.0	-80.19	342.06	2.12	-78.07
CC1=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)NC=N1	REAL250004954104	0	37	0.0	-84.12	305.83	-0.57	-84.69
NC(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004954105	0	39	0.0	-78.58	314.76	-2.20	-80.78
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC(F)C2)C1	REAL250004954106	0	37	0.0	-82.88	302.46	0.49	-82.39
CCC(F)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954107	0	36	0.0	-80.66	299.09	-0.13	-80.79
CC1CC(C)(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954111	0	43	0.0	-83.57	338.16	1.52	-82.05
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954112	0	41	0.0	-90.48	333.82	0.73	-89.75
C#CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCCC1	REAL250004954113	0	42	0.0	-83.73	339.31	1.85	-81.88
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC(C#N)C1	REAL250004954114	0	41	0.0	-92.65	332.98	1.00	-91.65
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954115	0	44	0.0	-81.40	348.48	-1.60	-83.00
NC1=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=CC=N1	REAL250004954116	0	38	0.0	-84.02	319.08	-1.57	-85.59
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954117	0	41	0.0	-88.37	331.71	2.33	-86.04
CC1(C(N)C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004954118	0	42	0.0	-80.78	326.68	-1.43	-82.21
C=CCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954122	0	39	0.0	-81.27	318.79	-2.62	-83.89
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954123	0	39	0.0	-83.67	312.74	-6.14	-89.81
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954124	0	39	0.0	-83.67	312.74	-6.14	-89.81
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC2F)C1	REAL250004954126	0	34	0.0	-77.86	288.50	-0.07	-77.93
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CN2N=CN=N2)C1	REAL250004954127	0	35	0.0	-83.29	300.62	-1.74	-85.03
CC(C)=CCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954128	0	43	0.0	-81.05	344.95	1.83	-79.22
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C(F)CC2CC2)C1	REAL250004954129	0	40	0.0	-80.70	330.74	1.41	-79.29
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2COC(=O)N2)C1	REAL250004954130	0	36	0.0	-82.22	303.55	-4.35	-86.57
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C1	REAL250004954131	0	36	0.0	-82.24	301.45	-4.30	-86.54
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC(F)C1	REAL250004954135	0	40	0.0	-83.70	323.02	0.98	-82.72
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954136	0	44	0.0	-79.93	337.36	-1.90	-81.83
CCSC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954137	0	40	0.0	-83.84	334.20	0.94	-82.90
CC(CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C(F)F	REAL250004954138	0	39	0.0	-79.82	320.76	0.61	-79.21
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954139	0	37	0.0	-82.94	300.98	0.56	-82.38
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954141	0	42	0.0	-80.80	336.09	1.11	-79.69
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954142	0	37	0.0	-79.02	321.64	0.96	-78.06
CCC(CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)OC	REAL250004954144	0	43	0.0	-81.45	338.88	0.29	-81.16
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954146	0	43	0.0	-83.20	341.23	1.87	-81.33
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C1	REAL250004954147	0	39	0.0	-83.92	315.46	-1.02	-84.94
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C1	REAL250004954149	0	41	0.0	-81.52	322.86	1.53	-79.99
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C1	REAL250004954150	0	39	0.0	-81.79	320.82	0.25	-81.54
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954154	0	40	0.0	-74.51	327.77	0.50	-74.01
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954155	0	42	0.0	-84.08	335.96	-3.98	-88.06
CC1(F)CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954156	0	40	0.0	-82.85	324.13	0.98	-81.87
CCSCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954157	0	37	0.0	-82.56	314.83	0.42	-82.14
NC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC=CC1	REAL250004954158	0	40	0.0	-82.31	321.10	-2.06	-84.37
CC1CCC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004954159	0	41	0.0	-86.59	327.64	0.37	-86.22
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C1	REAL250004954161	0	41	0.0	-81.55	324.07	1.77	-79.78
CCC=CC=CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954162	0	41	0.0	-83.41	340.97	1.86	-81.55
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CC=CC2)C1	REAL250004954163	0	41	0.0	-81.16	326.07	1.61	-79.55
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CCCCCF)C1	REAL250004954164	0	42	0.0	-82.27	342.21	1.52	-80.75
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C1	REAL250004954165	0	37	0.0	-83.39	310.03	-1.42	-84.81
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C1	REAL250004954167	0	38	0.0	-86.02	314.45	1.18	-84.84
C[C@H](ON)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954168	0	36	0.0	-83.66	300.02	-2.58	-86.24
C=CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250004954169	0	41	0.0	-83.25	326.05	1.67	-81.58
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C[C@H]3CC[C@@H]([NH3+])C3)C[C@H]12	REAL250004954171	0	41	0.0	-84.45	329.49	1.66	-82.79
CO[C@H](C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954172	0	37	0.0	-84.73	304.12	-0.98	-85.71
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2COC(=O)O2)C1	REAL250004954173	0	35	0.0	-84.53	299.75	-0.63	-85.16
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C1	REAL250004954174	0	41	0.0	-82.57	320.44	1.45	-81.12
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004954175	0	39	0.0	-87.78	324.10	0.28	-87.50
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954177	0	36	0.0	-85.02	299.61	-2.61	-87.63
NOCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954178	0	39	0.0	-82.72	320.97	-2.73	-85.45
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)C1	REAL250004954179	0	38	0.0	-80.39	319.94	0.09	-80.30
COC[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954180	0	39	0.0	-79.68	319.89	-4.83	-84.51
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C1	REAL250004954183	0	34	0.0	-80.33	294.34	-0.01	-80.34
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C1	REAL250004954184	0	34	0.0	-80.49	294.36	-0.01	-80.50
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C[C@H]3CC[C@@H]([NH3+])C3)C[C@@H]12	REAL250004954185	0	41	0.0	-84.93	330.75	1.69	-83.24
CC(C)(ON)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954186	0	39	0.0	-85.39	315.76	-1.87	-87.26
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C1	REAL250004954189	0	37	0.0	-89.77	309.46	0.21	-89.56
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954191	0	35	0.0	-77.61	292.75	-3.81	-81.42
CCOCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954192	0	42	0.0	-78.10	342.32	-3.92	-82.02
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954193	0	41	0.0	-78.21	328.12	-2.31	-80.52
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C(F)C2CCC2)C1	REAL250004954194	0	40	0.0	-80.60	322.01	1.10	-79.50
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C1	REAL250004954199	0	39	0.0	-81.03	315.45	-1.15	-82.18
C[C@H]1C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)[C@H]1C	REAL250004954200	0	40	0.0	-83.67	320.24	1.20	-82.47
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954201	0	41	0.0	-81.73	321.71	-0.98	-82.71
N#CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC(=O)C1	REAL250004954202	0	37	0.0	-78.99	319.88	-0.40	-79.39
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)C1	REAL250004954203	0	37	0.0	-80.08	306.39	0.79	-79.29
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954204	0	42	0.0	-80.68	335.84	1.19	-79.49
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CN2C=NC=N2)C1	REAL250004954206	0	36	0.0	-86.61	305.29	0.96	-85.65
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C1	REAL250004954208	0	35	0.0	-81.62	296.10	-4.23	-85.85
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)C1	REAL250004954209	0	42	0.0	-83.78	328.06	2.04	-81.74
CC1=NC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004954211	0	36	0.0	-83.46	307.90	-3.20	-86.66
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954212	0	40	0.0	-64.05	316.98	-3.22	-67.27
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954213	0	40	0.0	-64.04	316.94	-3.21	-67.25
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954214	0	37	0.0	-68.45	318.30	-0.85	-69.30
CN1C=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=N1	REAL250004954215	0	35	0.0	-79.19	297.97	-2.80	-81.99
CN1C=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C(N)=N1	REAL250004954223	0	35	0.0	-73.19	295.93	-3.22	-76.41
C[C@@H](C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)N1C=NN=N1	REAL250004954226	0	34	0.0	-62.94	288.20	-2.69	-65.63
CNC(=O)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954227	0	36	0.0	-66.03	301.55	-4.03	-70.06
C=CCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954228	0	38	0.0	-66.65	310.60	-3.22	-69.87
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004954231	0	38	0.0	-67.10	303.91	-1.49	-68.59
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954232	0	42	0.0	-66.34	335.06	1.14	-65.20
COC1CCCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954233	0	40	0.0	-71.90	317.14	-1.32	-73.22
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2CCCC21	REAL250004954234	0	40	0.0	-66.38	305.78	0.71	-65.67
N#CCCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954246	0	38	0.0	-67.13	320.60	-3.24	-70.37
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CO1	REAL250004954250	1	35	0.0	-72.90	300.16	-4.23	-77.13
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954251	0	35	0.0	-68.04	290.79	-3.73	-71.77
CSCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954253	0	33	0.0	-63.94	286.67	-1.11	-65.05
CC(C)(C)SCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954254	0	39	0.0	-68.43	321.33	0.09	-68.34
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954261	0	41	0.0	-65.16	332.83	-4.51	-69.67
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954272	0	35	0.0	-64.22	306.15	-3.46	-67.68
CC(C)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954273	0	38	0.0	-66.37	302.50	-0.29	-66.66
NCC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=CO1	REAL250004954275	0	34	0.0	-66.92	290.75	-7.74	-74.66
CCC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954282	0	38	0.0	-65.60	298.39	-0.30	-65.90
CCCC(CCC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954283	0	44	0.0	-66.83	339.68	1.74	-65.09
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954284	0	39	0.0	-68.09	313.82	1.47	-66.62
CC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954285	0	39	0.0	-67.55	318.87	1.17	-66.38
CC1CCCCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954286	0	42	0.0	-64.63	313.15	0.65	-63.98
CC1CCCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954287	0	42	0.0	-66.89	318.41	0.63	-66.26
CC1(C)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1(C)C	REAL250004954288	0	42	0.0	-66.61	321.87	0.65	-65.96
CCCCC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954289	0	41	0.0	-66.93	323.61	0.50	-66.43
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954290	0	35	0.0	-68.90	290.82	-1.08	-69.98
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954291	0	32	0.0	-82.46	283.46	-5.31	-87.77
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2=CC=CC=C21	REAL250004954292	0	37	0.0	-68.45	307.01	1.20	-67.25
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC=CC1	REAL250004954293	0	34	0.0	-66.74	277.47	-0.56	-67.30
C=CCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954294	0	36	0.0	-66.28	297.74	-0.23	-66.51
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954295	0	39	0.0	-67.34	323.35	1.31	-66.03
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954296	0	35	0.0	-69.55	291.44	-1.18	-70.73
CO[C@@H](C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954297	0	33	0.0	-70.08	274.88	-2.26	-72.34
CC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954298	0	32	0.0	-67.83	276.05	-1.99	-69.82
CC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954299	0	35	0.0	-67.46	295.99	-1.10	-68.56
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCCCC1	REAL250004954300	0	42	0.0	-67.45	315.23	0.69	-66.76
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC=CCC1	REAL250004954301	0	37	0.0	-66.71	295.92	0.11	-66.60
O=C(CCC(F)(F)F)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954302	0	32	0.0	-61.95	281.56	-1.18	-63.13
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954303	0	39	0.0	-64.28	314.52	-3.20	-67.48
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC(C2CC2)=NN1	REAL250004954304	0	37	0.0	-66.01	312.54	-1.57	-67.58
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954305	0	29	0.0	-59.85	273.76	-1.18	-61.03
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CSC=N1	REAL250004954306	0	29	0.0	-70.26	265.28	-3.14	-73.40
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC12CC2	REAL250004954307	0	34	0.0	-67.91	284.90	-0.08	-67.99
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954308	0	39	0.0	-67.07	319.09	1.18	-65.89
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=C(Cl)O1	REAL250004954309	0	30	0.0	-63.99	279.04	-1.43	-65.42
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCOCC1	REAL250004954310	0	37	0.0	-68.12	295.16	-2.21	-70.33
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CSC=C1	REAL250004954311	0	30	0.0	-70.19	270.74	-1.09	-71.28
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954312	0	38	0.0	-66.26	318.18	-0.33	-66.59
CC1=NOC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954313	0	35	0.0	-69.09	298.87	-1.17	-70.26
O=C(COC1CCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954314	0	40	0.0	-69.97	321.45	0.06	-69.91
CC1CCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954315	0	42	0.0	-67.28	324.95	0.82	-66.46
CCOCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954316	0	36	0.0	-64.43	297.46	-2.31	-66.74
O=C(CC1CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954317	0	36	0.0	-66.82	289.77	-0.27	-67.09
O=C(CC1CCOC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954318	0	37	0.0	-67.08	296.30	-2.28	-69.36
O=C(CC1=CCCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954319	0	40	0.0	-66.51	317.83	0.87	-65.64
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954320	0	36	0.0	-70.48	303.52	-0.62	-71.10
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=C(F)C=C1	REAL250004954321	0	33	0.0	-67.00	285.97	0.13	-66.87
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CN=C1	REAL250004954322	0	32	0.0	-67.25	274.54	-1.72	-68.97
O=C(CC1=CC=CS1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954323	0	33	0.0	-66.07	292.17	-0.24	-66.31
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954324	0	37	0.0	-75.48	306.88	0.62	-74.86
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CO1	REAL250004954325	0	30	0.0	-69.36	261.99	-2.05	-71.41
CC(=O)NCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954326	0	33	0.0	-64.09	280.31	-4.65	-68.74
CCCCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954327	0	44	0.0	-65.87	349.42	1.55	-64.32
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)SC=C1	REAL250004954328	0	33	0.0	-68.36	287.66	-0.34	-68.70
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)S1	REAL250004954329	0	33	0.0	-70.12	292.59	-0.23	-70.35
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954330	0	37	0.0	-70.95	308.97	-0.63	-71.58
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1F	REAL250004954331	0	33	0.0	-75.93	284.11	0.13	-75.80
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954332	0	33	0.0	-71.10	279.57	0.06	-71.04
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954333	0	39	0.0	-66.10	323.34	1.45	-64.65
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCCC1	REAL250004954334	0	39	0.0	-67.54	304.11	0.21	-67.33
CCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954335	0	38	0.0	-66.19	306.43	-0.01	-66.20
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=CO1	REAL250004954336	0	33	0.0	-69.11	280.31	-1.25	-70.36
O=C(CC1C=CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954337	0	37	0.0	-67.29	297.76	0.20	-67.09
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954338	0	39	0.0	-64.44	321.45	-3.01	-67.45
CN1C=NC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954339	0	33	0.0	-73.76	278.69	-0.44	-74.20
O=C(CC1CCOCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954340	0	40	0.0	-65.42	312.85	-1.46	-66.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954341	0	36	0.0	-71.06	300.97	0.74	-70.32
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954342	0	37	0.0	-74.14	309.05	-0.64	-74.78
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954343	0	34	0.0	-67.18	300.37	0.45	-66.73
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC1	REAL250004954344	0	36	0.0	-67.29	285.73	-0.46	-67.75
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954345	0	36	0.0	-69.16	295.61	0.73	-68.43
O=C(CC1CCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954346	0	39	0.0	-66.52	305.13	0.30	-66.22
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954347	0	39	0.0	-69.38	316.98	1.39	-67.99
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954348	0	39	0.0	-71.79	322.38	1.38	-70.41
O=C(CCC1CCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954349	0	42	0.0	-66.49	327.63	1.04	-65.45
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC(F)=C1	REAL250004954350	0	33	0.0	-71.44	285.98	0.13	-71.31
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CS1	REAL250004954351	0	30	0.0	-69.48	270.76	-1.02	-70.50
CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954352	0	38	0.0	-63.94	295.13	-0.46	-64.40
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1C	REAL250004954353	0	39	0.0	-69.50	313.05	1.29	-68.21
O=C(CC1=CSC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954354	0	33	0.0	-65.88	291.93	-0.41	-66.29
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954355	0	39	0.0	-70.58	322.45	1.50	-69.08
CCCCC(CC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954356	0	44	0.0	-66.29	339.44	1.77	-64.52
CCC(CC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954357	0	38	0.0	-66.54	296.74	0.19	-66.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C(C)=C1	REAL250004954358	0	39	0.0	-69.16	316.99	1.40	-67.76
CC(C)SCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954359	0	36	0.0	-68.18	304.74	-0.39	-68.57
CCCCSCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954360	0	39	0.0	-67.47	329.46	0.57	-66.90
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954361	0	36	0.0	-71.53	300.97	0.72	-70.81
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1C	REAL250004954362	0	39	0.0	-71.76	318.62	1.28	-70.48
CCOCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954363	0	33	0.0	-69.70	276.51	-2.00	-71.70
CN1C=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954364	0	33	0.0	-69.14	283.98	-2.27	-71.41
CSC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954365	0	33	0.0	-69.05	283.55	-1.32	-70.37
CCSCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954366	0	36	0.0	-63.90	308.13	-0.23	-64.13
CCCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954367	0	41	0.0	-65.99	327.93	0.77	-65.22
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C(C)O1	REAL250004954368	0	36	0.0	-69.69	302.20	-0.42	-70.11
CCCC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954369	0	38	0.0	-67.10	302.12	-0.28	-67.38
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)OC=C1	REAL250004954370	0	33	0.0	-69.06	279.89	-1.37	-70.43
C=CCSCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954371	0	34	0.0	-67.99	299.27	-0.45	-68.44
O=C(CC1CCCO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954372	0	37	0.0	-71.41	297.94	-1.35	-72.76
COCCSCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954373	0	37	0.0	-66.54	320.13	-1.94	-68.48
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954374	0	36	0.0	-69.27	305.39	-0.44	-69.71
CC(=O)NCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954375	0	36	0.0	-75.22	302.72	-4.02	-79.24
CN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954376	0	34	0.0	-74.06	283.65	-0.10	-74.16
NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954379	0	35	0.0	-71.86	294.66	-2.07	-73.93
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954380	0	35	0.0	-72.47	294.53	-2.06	-74.53
CC(C)C(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954384	0	37	0.0	-63.80	293.11	-3.90	-67.70
CC(C)CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954385	0	40	0.0	-66.69	314.93	-3.27	-69.96
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954387	0	35	0.0	-68.78	291.55	-8.39	-77.17
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954388	0	34	0.0	-63.79	278.25	-4.52	-68.31
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954389	0	35	0.0	-67.21	289.33	-1.72	-68.93
N[C@H](C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954391	0	38	0.0	-67.08	314.26	-2.30	-69.38
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954393	0	40	0.0	-63.74	308.89	-3.09	-66.83
NC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC1	REAL250004954394	0	38	0.0	-68.57	299.26	-3.32	-71.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1N	REAL250004954397	0	38	0.0	-72.11	312.41	-1.31	-73.42
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CC=C1N	REAL250004954398	0	38	0.0	-73.14	312.31	-1.29	-74.43
NC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954399	0	38	0.0	-67.93	317.03	-1.48	-69.41
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954400	0	38	0.0	-68.07	317.04	-1.49	-69.56
CC(N)(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954404	0	38	0.0	-65.34	303.79	-2.89	-68.23
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954406	0	40	0.0	-65.78	315.13	-3.15	-68.93
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2CCC1C2	REAL250004954407	0	40	0.0	-67.86	303.63	0.45	-67.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N1C	REAL250004954408	0	37	0.0	-74.63	302.95	0.37	-74.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954409	0	33	0.0	-69.81	283.90	-1.23	-71.04
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954410	0	34	0.0	-72.05	300.41	0.44	-71.61
O=C(CC1CCCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954411	0	42	0.0	-66.22	321.78	0.93	-65.29
NCC(=O)NCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954413	1	35	0.0	-64.04	295.48	-7.55	-71.59
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954418	0	38	0.0	-64.61	314.83	-1.05	-65.66
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954423	0	38	0.0	-64.07	322.98	-3.29	-67.36
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954425	0	37	0.0	-63.91	293.49	-3.90	-67.81
N[C@@H](C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954427	0	38	0.0	-69.15	314.28	-2.30	-71.45
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954429	0	38	0.0	-64.06	322.98	-3.29	-67.35
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954430	0	37	0.0	-63.87	294.37	-3.58	-67.45
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954431	0	40	0.0	-64.04	312.43	-2.93	-66.97
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CNCCO1	REAL250004954434	1	36	0.0	-70.53	291.34	-4.75	-75.28
CCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954437	0	37	0.0	-66.74	297.80	-3.78	-70.52
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CSCN1	REAL250004954438	0	33	0.0	-65.88	282.97	-4.32	-70.20
COCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954439	0	38	0.0	-64.52	311.92	-5.46	-69.98
CCCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954441	0	40	0.0	-66.56	319.29	-3.00	-69.56
NC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954442	0	38	0.0	-67.06	314.28	-2.30	-69.36
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954454	0	34	0.0	-68.89	289.52	-2.99	-71.88
NC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954455	0	35	0.0	-67.96	281.72	-3.92	-71.88
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1COCCN1	REAL250004954456	0	36	0.0	-65.64	291.32	-5.68	-71.32
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=COC=C1	REAL250004954458	0	30	0.0	-72.10	262.31	-2.05	-74.15
O=C(CC1COCCN1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954459	1	39	0.0	-65.39	308.46	-4.88	-70.27
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1COCCN1	REAL250004954460	0	36	0.0	-64.97	290.62	-5.72	-70.69
NC1=NC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)S1	REAL250004954461	0	31	0.0	-71.29	280.96	-3.92	-75.21
NCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954467	1	35	0.0	-69.13	299.85	-4.23	-73.36
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954471	0	34	0.0	-66.64	276.29	-4.54	-71.18
COCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954473	0	35	0.0	-65.22	290.71	-6.22	-71.44
NC(CC(F)F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954475	0	34	0.0	-61.30	290.60	-4.26	-65.56
C#CCNCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954480	1	33	0.0	-67.41	286.00	-3.71	-71.12
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954481	0	35	0.0	-68.81	294.82	-3.13	-71.94
CN1N=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1N	REAL250004954482	0	35	0.0	-73.63	298.03	-3.65	-77.28
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954483	0	38	0.0	-70.27	310.64	-1.40	-71.67
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC1	REAL250004954484	0	39	0.0	-67.52	303.66	0.08	-67.44
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=NN1C	REAL250004954485	0	36	0.0	-68.90	299.51	-1.78	-70.68
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954486	0	35	0.0	-66.04	300.73	-1.20	-67.24
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954488	0	43	0.0	-64.05	335.29	-2.59	-66.64
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CNCCO1	REAL250004954497	1	36	0.0	-70.15	291.34	-4.75	-74.90
NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954498	0	34	0.0	-71.50	290.56	-3.10	-74.60
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CNCCO1	REAL250004954500	1	39	0.0	-67.17	307.43	-5.05	-72.22
NC(CC1CC1)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954501	0	38	0.0	-63.74	310.37	-3.02	-66.76
NC1=CN=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954503	0	33	0.0	-70.98	285.27	-4.95	-75.93
C=CCCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954504	0	41	0.0	-63.83	334.06	-2.40	-66.23
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1CNCCO1	REAL250004954505	1	36	0.0	-70.16	291.35	-4.75	-74.91
NC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC1	REAL250004954508	0	38	0.0	-67.37	304.77	-3.30	-70.67
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954510	0	38	0.0	-66.85	313.64	-1.39	-68.24
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=C1	REAL250004954515	0	34	0.0	-72.46	290.42	-3.95	-76.41
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CC=N1	REAL250004954520	1	37	0.0	-69.74	312.25	-4.16	-73.90
NC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=C1	REAL250004954522	0	37	0.0	-73.30	310.50	-3.09	-76.39
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954523	0	38	0.0	-71.86	314.56	-1.15	-73.01
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954524	0	43	0.0	-63.92	338.81	-2.46	-66.38
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954526	0	36	0.0	-65.30	304.34	-1.38	-66.68
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954527	0	35	0.0	-68.17	298.76	-1.36	-69.53
COC1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954529	0	37	0.0	-68.57	302.07	-2.06	-70.63
CC(C)OCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954530	0	42	0.0	-68.34	339.23	-0.79	-69.13
COCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954531	0	39	0.0	-65.67	318.60	-1.72	-67.39
CC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954532	0	36	0.0	-66.08	292.42	-0.21	-66.29
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CNC(=O)C1	REAL250004954533	0	34	0.0	-67.78	282.45	-4.75	-72.53
C=CCOCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954534	0	40	0.0	-68.45	331.86	-0.96	-69.41
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004954535	0	41	0.0	-69.70	317.14	1.29	-68.41
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954536	0	35	0.0	-65.15	298.14	-2.60	-67.75
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954537	0	37	0.0	-71.24	306.25	-1.98	-73.22
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1(C(F)F)CCC1	REAL250004954538	0	36	0.0	-70.41	298.90	-0.03	-70.44
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CN(C2CC2)N=C1	REAL250004954539	0	37	0.0	-69.08	313.61	-0.74	-69.82
CC(C)(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(F)F	REAL250004954540	0	38	0.0	-63.39	305.10	-0.29	-63.68
CC1CC(C)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954541	0	40	0.0	-71.55	313.11	-0.02	-71.57
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC1F	REAL250004954542	0	33	0.0	-70.67	272.49	-0.91	-71.58
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC(F)C1	REAL250004954543	0	39	0.0	-66.28	310.46	0.29	-65.99
COC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954544	0	36	0.0	-67.70	294.74	-1.71	-69.41
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC(F)(F)C1	REAL250004954545	0	36	0.0	-69.75	298.54	-0.33	-70.08
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954546	0	36	0.0	-67.32	307.08	0.14	-67.18
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1C[C@H]1C1CCC1	REAL250004954547	0	40	0.0	-68.33	322.17	1.19	-67.14
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954548	0	40	0.0	-67.88	314.14	0.61	-67.27
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC(C2CC2)C1	REAL250004954549	0	40	0.0	-67.68	321.88	1.14	-66.54
CCCC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954550	0	41	0.0	-65.41	319.89	0.45	-64.96
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCCO1	REAL250004954551	0	37	0.0	-71.31	296.18	-0.96	-72.27
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCOC1	REAL250004954552	0	37	0.0	-69.28	295.07	-2.49	-71.77
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004954553	0	41	0.0	-68.30	315.27	0.95	-67.35
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CN=C2CCCN12	REAL250004954554	0	37	0.0	-77.97	307.36	-0.56	-78.53
CC(=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)(C)C	REAL250004954555	0	42	0.0	-66.93	325.94	0.62	-66.31
CCCC=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954556	0	36	0.0	-67.78	298.11	-0.19	-67.97
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954557	0	34	0.0	-68.59	294.52	-0.66	-69.25
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954558	0	40	0.0	-72.61	312.33	-0.08	-72.69
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954559	0	37	0.0	-68.84	311.88	1.16	-67.68
COCC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954560	0	36	0.0	-64.91	295.30	-2.58	-67.49
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954561	0	39	0.0	-63.05	313.65	-0.60	-63.65
CC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCO1	REAL250004954562	0	40	0.0	-68.10	316.35	-1.45	-69.55
CCC(CC)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954563	0	41	0.0	-66.08	312.52	0.21	-65.87
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954564	0	41	0.0	-65.92	314.53	0.15	-65.77
CCCC(CC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954565	0	41	0.0	-66.63	318.26	0.97	-65.66
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954566	0	36	0.0	-67.89	306.75	-0.60	-68.49
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCCC1F	REAL250004954567	0	39	0.0	-70.15	309.31	0.28	-69.87
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954568	0	44	0.0	-65.45	337.29	0.98	-64.47
C[C@H](C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954569	0	39	0.0	-67.53	318.87	1.17	-66.36
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCOC1	REAL250004954570	0	40	0.0	-69.35	310.17	-1.67	-71.02
COC(C)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954571	0	39	0.0	-67.21	316.64	-1.74	-68.95
CCC1(C)CC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954572	0	39	0.0	-67.23	306.12	0.24	-66.99
COCC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954573	0	39	0.0	-67.31	313.10	-1.85	-69.16
CCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC1	REAL250004954574	0	42	0.0	-67.36	317.63	1.37	-65.99
CN1C=C(C=CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954575	0	37	0.0	-70.87	315.57	-1.01	-71.88
CCCC(C)=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954576	0	39	0.0	-66.38	314.60	0.51	-65.87
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=COC=N1	REAL250004954577	0	29	0.0	-69.27	256.82	-5.53	-74.80
CCC(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954578	0	44	0.0	-65.33	325.75	0.58	-64.75
C[C@@H](C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954579	0	39	0.0	-67.53	318.86	1.18	-66.35
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954580	0	42	0.0	-67.35	324.94	0.82	-66.53
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954581	0	37	0.0	-67.87	314.32	-1.20	-69.07
COC(=O)C1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954582	0	36	0.0	-68.33	304.99	-0.62	-68.95
COC(=O)NCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954583	0	37	0.0	-70.74	313.56	-4.61	-75.35
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954584	0	44	0.0	-66.14	340.16	0.89	-65.25
O=C(C=CC1CCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954585	0	40	0.0	-67.89	321.27	0.94	-66.95
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954586	0	36	0.0	-73.41	302.10	-1.66	-75.07
CC1=CC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=NO1	REAL250004954587	0	35	0.0	-74.04	298.12	-1.16	-75.20
CC(C)C(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954588	0	38	0.0	-65.85	296.49	-0.48	-66.33
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2CCC1O2	REAL250004954589	0	38	0.0	-72.01	299.82	-1.87	-73.88
CCN1C=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954590	0	36	0.0	-68.86	305.49	-1.40	-70.26
CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954591	0	36	0.0	-74.39	304.73	-1.43	-75.82
CCC(SC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954592	0	36	0.0	-69.39	301.84	-0.41	-69.80
CSC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954593	0	36	0.0	-67.61	302.49	-0.54	-68.15
CC1C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1C1CC1	REAL250004954594	0	40	0.0	-68.91	324.81	1.26	-67.65
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC12CC2	REAL250004954595	0	40	0.0	-67.66	314.92	0.74	-66.92
COCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954596	0	36	0.0	-68.47	297.10	-2.50	-70.97
CCOC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954597	0	36	0.0	-70.44	296.73	-1.29	-71.73
CCOCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954598	0	39	0.0	-68.31	318.96	-1.53	-69.84
CC(C)COC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954599	0	42	0.0	-70.34	338.34	0.18	-70.16
CC(C)OCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954600	0	39	0.0	-64.63	317.73	-1.57	-66.20
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954601	0	38	0.0	-65.64	318.22	-0.32	-65.96
CN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954602	0	33	0.0	-68.68	278.49	-1.80	-70.48
O=C(COCC1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954603	0	37	0.0	-69.99	308.18	-0.41	-70.40
O=C(CC1=NNC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954604	0	33	0.0	-73.38	281.02	-2.90	-76.28
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954605	0	37	0.0	-69.24	309.05	0.26	-68.98
N#CCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954606	0	36	0.0	-67.22	305.78	-0.27	-67.49
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954607	0	40	0.0	-66.09	322.97	1.30	-64.79
CC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954608	0	36	0.0	-67.61	289.58	-0.40	-68.01
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954609	0	36	0.0	-70.32	300.30	-0.95	-71.27
CC1=CSC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954610	0	33	0.0	-68.69	287.61	-0.41	-69.10
CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954611	0	41	0.0	-63.99	309.35	0.02	-63.97
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954612	0	39	0.0	-63.50	303.79	-0.06	-63.56
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954613	0	37	0.0	-66.36	312.51	-0.53	-66.89
O=C(CCC1CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954614	0	39	0.0	-66.42	311.67	0.51	-65.91
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954615	0	36	0.0	-69.54	301.79	-0.54	-70.08
COC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954616	0	37	0.0	-70.30	302.09	-2.09	-72.39
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=C(C2CC2)O1	REAL250004954617	0	37	0.0	-69.36	315.40	0.37	-68.99
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2CC1C1CC12	REAL250004954618	0	41	0.0	-66.81	305.31	0.59	-66.22
CC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C(C)O1	REAL250004954619	0	40	0.0	-70.18	315.52	-1.66	-71.84
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954620	0	40	0.0	-66.85	319.20	1.25	-65.60
N#CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CO1	REAL250004954621	0	31	0.0	-67.79	283.11	-1.53	-69.32
O=C(CCC1CCCO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954622	0	40	0.0	-67.32	319.85	-1.24	-68.56
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C(C)=N1	REAL250004954623	0	37	0.0	-64.26	307.78	-1.33	-65.59
CC1(CCC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954624	0	39	0.0	-66.54	311.39	0.35	-66.19
CCC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=CO1	REAL250004954625	0	35	0.0	-68.85	296.29	-3.93	-72.78
CN1N=NC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954626	0	32	0.0	-67.36	273.52	-3.20	-70.56
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954627	0	36	0.0	-69.31	303.86	0.22	-69.09
CC1=NSC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954628	0	32	0.0	-65.63	287.31	-1.82	-67.45
COCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954629	0	40	0.0	-70.04	319.23	-0.90	-70.94
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1(F)F	REAL250004954630	0	33	0.0	-68.75	283.06	-0.70	-69.45
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1COC(=O)N1	REAL250004954631	0	32	0.0	-69.98	274.35	-5.73	-75.71
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCNC(=O)C1	REAL250004954632	0	37	0.0	-65.91	300.99	-3.79	-69.70
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954633	0	36	0.0	-71.90	299.29	-4.55	-76.45
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C(C1CC1)C1CC1	REAL250004954634	0	40	0.0	-67.38	320.93	1.70	-65.68
CC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC1	REAL250004954635	0	42	0.0	-67.10	322.15	0.78	-66.32
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954636	0	40	0.0	-66.81	326.55	1.46	-65.35
CC1COC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954637	0	37	0.0	-71.63	298.47	-1.16	-72.79
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@]12C[C@H]1CCC2	REAL250004954638	0	37	0.0	-69.55	297.90	0.23	-69.32
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954639	0	40	0.0	-65.48	318.59	-1.40	-66.88
CC1=CN=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C(C)=C1	REAL250004954640	0	38	0.0	-69.33	312.90	-0.53	-69.86
CC1=CN=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1C	REAL250004954641	0	38	0.0	-71.42	314.14	-0.65	-72.07
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1C[C@H]1CF	REAL250004954642	0	33	0.0	-69.32	280.38	-0.74	-70.06
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954643	0	37	0.0	-73.85	316.42	0.59	-73.26
C=CCOCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954644	0	34	0.0	-69.80	289.41	-1.42	-71.22
CSCC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954645	0	36	0.0	-64.42	305.07	-0.54	-64.96
CC(C)(C)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954646	0	41	0.0	-66.54	318.66	0.11	-66.43
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=NC=CC=N1	REAL250004954647	0	31	0.0	-75.50	271.04	-2.65	-78.15
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)OC=N1	REAL250004954648	0	32	0.0	-67.55	274.67	-4.73	-72.28
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CN=CC(F)=C1	REAL250004954649	0	32	0.0	-65.12	280.96	-1.67	-66.79
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CN=N1	REAL250004954650	0	31	0.0	-67.85	270.44	-2.94	-70.79
O=C(CCC1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954651	0	36	0.0	-66.25	295.04	-0.00	-66.25
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954652	0	34	0.0	-64.58	292.88	-2.18	-66.76
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954653	0	36	0.0	-66.66	289.06	-0.34	-67.00
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC12CCCC2	REAL250004954654	0	40	0.0	-68.85	317.75	0.87	-67.98
O=C(CC1CC=CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954655	0	40	0.0	-66.37	313.93	0.84	-65.53
CSC=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954656	0	31	0.0	-66.52	277.59	-1.43	-67.95
CC1=NSC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954657	0	32	0.0	-65.41	281.66	-1.77	-67.18
CC1=COC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954658	0	33	0.0	-71.43	281.17	-1.37	-72.80
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=CCC1	REAL250004954659	0	37	0.0	-67.40	297.32	-0.03	-67.43
CC1CCC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954660	0	42	0.0	-66.18	325.68	0.92	-65.26
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N(C)N=C1	REAL250004954661	0	36	0.0	-68.35	296.88	-1.12	-69.47
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2(CCC2)C1	REAL250004954662	0	40	0.0	-67.49	317.53	0.80	-66.69
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2CCC(=O)C21	REAL250004954663	0	36	0.0	-62.69	290.80	-0.81	-63.50
CCCC(OCC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954664	0	42	0.0	-70.54	334.72	0.12	-70.42
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2CC2C1	REAL250004954665	0	37	0.0	-67.46	296.23	0.28	-67.18
CC1(C)CCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954666	0	39	0.0	-66.46	304.42	0.03	-66.43
CC1=COC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954667	0	33	0.0	-69.58	283.89	-1.36	-70.94
C=CC(CC)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954668	0	39	0.0	-65.29	311.81	0.22	-65.07
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004954669	0	37	0.0	-67.50	296.20	0.28	-67.22
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC=CC1	REAL250004954670	0	37	0.0	-67.60	297.10	-0.04	-67.64
CCCCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954671	0	42	0.0	-69.40	337.73	1.19	-68.21
CC(C)(CF)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954672	0	35	0.0	-63.26	287.36	-1.07	-64.33
CC(CF)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954673	0	32	0.0	-62.70	268.45	-1.56	-64.26
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1F	REAL250004954674	0	33	0.0	-64.67	278.37	-0.81	-65.48
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC(=O)N1	REAL250004954675	0	37	0.0	-64.73	303.07	-3.82	-68.55
COCC(OC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954676	0	37	0.0	-68.87	305.40	-2.80	-71.67
CC1CCC(=CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954677	0	40	0.0	-68.00	318.27	0.90	-67.10
CC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCO1	REAL250004954678	0	40	0.0	-64.74	315.61	-1.45	-66.19
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12CC1CCCC2	REAL250004954679	0	40	0.0	-69.55	311.37	0.77	-68.78
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2(CC2)C12CC2	REAL250004954680	0	38	0.0	-68.90	317.39	1.40	-67.50
O=C(COC1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954681	0	34	0.0	-70.60	286.88	-1.21	-71.81
CC1=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)OC=C1	REAL250004954682	0	36	0.0	-69.15	303.24	-0.58	-69.73
CCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)COC1	REAL250004954683	0	37	0.0	-66.39	296.49	-2.39	-68.78
CCCC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954684	0	44	0.0	-66.69	333.28	1.33	-65.36
CCC(C)OCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954685	0	39	0.0	-69.91	317.55	-0.45	-70.36
CCOC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954686	0	42	0.0	-70.26	329.93	0.43	-69.83
CC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954687	0	34	0.0	-75.82	284.92	-1.48	-77.30
CN1C=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954688	0	33	0.0	-74.56	283.43	-2.29	-76.85
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954689	0	38	0.0	-68.27	318.39	-0.53	-68.80
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=NN1C	REAL250004954690	0	35	0.0	-68.01	295.49	-3.24	-71.25
O=C(CCC1CCOC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954691	0	40	0.0	-67.67	317.38	-1.57	-69.24
CSCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954692	0	39	0.0	-65.20	329.66	0.45	-64.75
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954693	0	36	0.0	-71.01	303.92	-1.44	-72.45
O=C(CC1CCCCO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954694	0	40	0.0	-69.58	316.03	-0.40	-69.98
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954695	0	37	0.0	-62.94	304.75	-0.58	-63.52
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCOC1	REAL250004954696	0	37	0.0	-65.25	295.12	-2.19	-67.44
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC=CCC1	REAL250004954697	0	40	0.0	-67.19	310.10	0.71	-66.48
CCCSCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954698	0	36	0.0	-67.75	307.96	-0.23	-67.98
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC(F)(F)C1	REAL250004954699	0	33	0.0	-63.49	281.91	-0.88	-64.37
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCSCC1	REAL250004954700	0	37	0.0	-66.12	303.50	-0.06	-66.18
CC1=CON=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954701	0	32	0.0	-69.17	275.29	-2.14	-71.31
CC1(C)CC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954702	0	36	0.0	-66.64	289.05	-0.34	-66.98
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954703	0	35	0.0	-68.25	296.66	-3.99	-72.24
CCC1=NC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CO1	REAL250004954704	0	35	0.0	-68.80	300.29	-4.03	-72.83
O=C(CC1=CSC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954705	0	32	0.0	-70.90	285.46	-2.19	-73.09
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954706	0	37	0.0	-71.53	305.87	-1.99	-73.52
O=C(COC1CCOC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954707	0	38	0.0	-72.94	311.96	-2.54	-75.48
O=C(C=C1CCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954708	0	37	0.0	-68.02	296.66	0.27	-67.75
COCC1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954709	0	40	0.0	-67.16	324.72	-1.11	-68.27
CCOC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954710	0	40	0.0	-69.12	326.05	0.45	-68.67
CCC1CCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954711	0	40	0.0	-72.13	320.16	-0.19	-72.32
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1CCC(=O)O1	REAL250004954712	0	33	0.0	-72.00	280.27	-1.07	-73.07
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=C2CCCN2N=C1	REAL250004954713	0	37	0.0	-71.54	307.70	-1.47	-73.01
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1(F)CCOCC1	REAL250004954714	0	37	0.0	-65.44	300.17	-2.25	-67.69
COCCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954715	0	40	0.0	-66.88	326.21	-1.07	-67.95
O=C(CC1CCNC1=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954716	0	37	0.0	-80.52	300.70	-2.65	-83.17
CCOCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954717	0	40	0.0	-70.38	320.83	-0.03	-70.41
CN1C=CC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954718	0	36	0.0	-74.98	303.97	-1.58	-76.56
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954719	0	41	0.0	-65.04	328.89	0.48	-64.56
CCOC(CC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954720	0	39	0.0	-70.26	317.80	-0.45	-70.71
CC(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954721	0	39	0.0	-65.54	310.00	0.50	-65.04
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=CO1	REAL250004954722	0	32	0.0	-68.73	274.81	-4.71	-73.44
CCCCOC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954723	0	42	0.0	-70.05	339.48	0.31	-69.74
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954724	0	40	0.0	-69.73	331.04	0.06	-69.67
C=CCCOCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954725	0	37	0.0	-69.15	310.82	-0.64	-69.79
CC(C)CCOCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954726	0	42	0.0	-69.19	337.07	0.09	-69.10
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954727	0	40	0.0	-70.60	328.17	0.31	-70.29
CN1C=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954728	0	36	0.0	-69.98	304.76	-1.56	-71.54
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC2CC21	REAL250004954729	0	40	0.0	-68.51	310.63	0.78	-67.73
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC2CC2C1	REAL250004954730	0	40	0.0	-67.29	311.21	0.86	-66.43
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=C(F)O1	REAL250004954731	0	30	0.0	-62.77	268.42	-1.93	-64.70
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954732	0	44	0.0	-64.36	327.42	0.82	-63.54
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954733	0	38	0.0	-68.91	309.60	-0.43	-69.34
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=NN1C1CC1	REAL250004954734	0	37	0.0	-72.33	309.89	-0.15	-72.48
COCCOCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954735	0	40	0.0	-66.07	331.09	-3.04	-69.11
CC(C)OCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954736	0	36	0.0	-69.84	296.78	-1.26	-71.10
CCC(OC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954737	0	36	0.0	-68.85	296.01	-1.40	-70.25
COC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954738	0	33	0.0	-70.06	274.88	-2.26	-72.32
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)S1	REAL250004954739	0	32	0.0	-70.13	287.64	-2.17	-72.30
CN1C=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=N1	REAL250004954740	0	32	0.0	-67.96	278.93	-3.77	-71.73
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954741	0	35	0.0	-69.07	297.34	-1.14	-70.21
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954741	1	35	0.0	-71.20	297.95	-1.53	-72.73
O=C(COCC(F)F)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954742	0	33	0.0	-75.45	289.52	-1.69	-77.14
COC1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954743	0	40	0.0	-69.39	315.13	-1.42	-70.81
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1(C2CC2)CCC1	REAL250004954744	0	40	0.0	-67.25	311.48	0.92	-66.33
COC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC1	REAL250004954745	0	40	0.0	-71.53	316.77	-0.30	-71.83
CCOC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954746	0	40	0.0	-66.18	323.89	-1.10	-67.28
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954747	0	35	0.0	-69.84	292.73	-3.08	-72.92
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC=CCO1	REAL250004954748	0	35	0.0	-70.74	288.03	-1.09	-71.83
O=C(CC1CC(F)C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954749	0	36	0.0	-65.16	296.48	-0.18	-65.34
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CSCN1	REAL250004954750	0	33	0.0	-62.14	280.84	-4.32	-66.46
C=C(C)CCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954752	0	39	0.0	-66.43	319.39	0.43	-66.00
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954753	0	31	0.0	-63.69	273.45	-1.13	-64.82
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954754	0	35	0.0	-67.42	294.03	-8.41	-75.83
CC1CCC(N)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954755	0	41	0.0	-65.82	318.98	-2.78	-68.60
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954756	0	39	0.0	-65.91	319.32	-2.08	-67.99
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954757	0	34	0.0	-70.25	292.53	-1.16	-71.41
NC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCOC1	REAL250004954758	0	39	0.0	-66.94	308.44	-4.99	-71.93
CCC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954760	0	41	0.0	-66.58	311.78	0.54	-66.04
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954761	0	37	0.0	-64.41	311.81	-4.47	-68.88
N#CC1=CN(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=C1	REAL250004954763	0	34	0.0	-71.41	303.42	-1.47	-72.88
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2NCCOC21	REAL250004954764	0	37	0.0	-66.55	299.16	-5.16	-71.71
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)NC=N1	REAL250004954766	0	33	0.0	-70.47	278.67	-2.00	-72.47
NC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954768	0	35	0.0	-66.58	283.76	-3.60	-70.18
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2CCOCC21	REAL250004954769	0	38	0.0	-70.31	296.72	-1.13	-71.44
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954770	0	41	0.0	-66.91	315.36	-2.84	-69.75
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954772	0	37	0.0	-64.54	297.76	-2.12	-66.66
CCC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)OC=N1	REAL250004954774	0	35	0.0	-67.54	296.17	-4.00	-71.54
COC1CC(N)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954775	0	39	0.0	-71.01	315.22	-4.96	-75.97
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=CS1	REAL250004954776	0	32	0.0	-69.28	282.32	-2.34	-71.62
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954778	0	42	0.0	-68.78	321.95	0.50	-68.28
CSC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954779	0	39	0.0	-66.43	320.96	0.06	-66.37
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC(F)C1	REAL250004954780	0	33	0.0	-64.39	275.24	-0.96	-65.35
CCC(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954781	0	32	0.0	-66.03	269.90	-1.53	-67.56
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CC(C)=N1	REAL250004954782	0	38	0.0	-69.46	317.95	-0.50	-69.96
CC1CC(C)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954787	0	39	0.0	-67.90	303.77	-0.16	-68.06
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954788	0	37	0.0	-75.65	306.69	-0.71	-76.36
C#CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC1	REAL250004954789	0	38	0.0	-68.32	310.13	0.46	-67.86
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC(C#N)C1	REAL250004954790	0	37	0.0	-72.33	307.74	-0.17	-72.50
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954791	0	40	0.0	-66.60	319.29	-3.00	-69.60
CCC(CCOC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954792	0	42	0.0	-68.66	330.43	-0.74	-69.40
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954793	0	36	0.0	-69.48	302.21	-1.84	-71.32
NC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CC=N1	REAL250004954794	0	34	0.0	-69.53	289.90	-2.98	-72.51
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954795	0	37	0.0	-75.33	304.59	0.86	-74.47
N[C@]1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC[C@H](O)C1	REAL250004954796	0	39	0.0	-68.36	309.17	-6.76	-75.12
CC1(C(N)C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954797	0	38	0.0	-67.31	305.36	-3.48	-70.79
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12COC(CN1)C2	REAL250004954798	1	37	0.0	-64.77	297.93	-5.54	-70.31
C=CCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954802	0	35	0.0	-63.69	291.56	-4.00	-67.69
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954803	0	35	0.0	-71.11	285.39	-7.72	-78.83
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954804	0	35	0.0	-71.11	285.39	-7.72	-78.83
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954805	0	37	0.0	-70.43	304.77	-3.85	-74.28
N#CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC12CCC2	REAL250004954807	0	38	0.0	-61.96	319.55	0.63	-61.33
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1F	REAL250004954808	0	30	0.0	-64.00	259.24	-1.46	-65.46
O=C(CN1N=CN=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954809	0	31	0.0	-69.91	272.26	-3.18	-73.09
CC(C)=CCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954810	0	39	0.0	-66.02	315.33	0.41	-65.61
CC(=O)OCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954811	0	38	0.0	-68.22	320.46	-0.60	-68.82
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954813	0	35	0.0	-68.84	293.08	-4.91	-73.75
CCCC(CC)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954814	0	44	0.0	-65.89	333.98	0.97	-64.92
NCC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=CO1	REAL250004954815	1	35	0.0	-67.53	296.26	-4.29	-71.82
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C(F)(F)C12CC2	REAL250004954816	0	34	0.0	-66.39	297.90	0.06	-66.33
CN1N=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1F	REAL250004954817	0	33	0.0	-68.71	289.89	-2.35	-71.06
CC1(C)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1(F)F	REAL250004954818	0	36	0.0	-64.71	298.99	-0.26	-64.97
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C(F)CC1CC1	REAL250004954819	0	36	0.0	-65.98	301.48	0.02	-65.96
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1COC(=O)N1	REAL250004954820	0	32	0.0	-69.99	274.37	-5.74	-75.73
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1COC(=O)N1	REAL250004954821	0	32	0.0	-70.05	274.36	-5.75	-75.80
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954823	0	39	0.0	-66.21	312.81	-4.59	-70.80
CCC(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954824	0	42	0.0	-65.17	327.64	1.05	-64.12
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954828	0	35	0.0	-67.11	304.24	-0.55	-67.66
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954829	0	35	0.0	-65.31	299.32	-4.15	-69.46
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC(F)C1	REAL250004954834	0	36	0.0	-69.64	293.85	-0.42	-70.06
CC1CCC(C)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954836	0	42	0.0	-68.42	324.48	0.74	-67.68
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954838	0	40	0.0	-66.85	306.72	-3.39	-70.24
CCSC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954839	0	36	0.0	-69.15	305.01	-0.45	-69.60
O=C(CC1COCCO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954840	0	38	0.0	-70.39	306.92	-2.36	-72.75
CCC1(C)CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954843	0	42	0.0	-67.38	326.08	0.66	-66.72
CC(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(F)F	REAL250004954844	0	35	0.0	-64.88	291.41	-0.75	-65.63
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C(C)C=N1	REAL250004954845	0	38	0.0	-67.43	312.52	-0.46	-67.89
O=C(CCCC1CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954848	0	42	0.0	-66.35	333.16	1.29	-65.06
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=NC(C)=N1	REAL250004954849	0	37	0.0	-67.64	313.91	-1.49	-69.13
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=NS1	REAL250004954850	0	32	0.0	-63.55	282.70	-1.54	-65.09
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954851	0	35	0.0	-68.68	304.10	-2.20	-70.88
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954852	0	34	0.0	-79.52	304.15	-1.70	-81.22
CCN1C=NC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954853	0	35	0.0	-77.93	299.72	-0.82	-78.75
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954854	0	34	0.0	-67.65	299.65	-1.21	-68.86
CC(C)CC(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954855	0	38	0.0	-66.28	308.60	-0.25	-66.53
NC1=CN(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=C1	REAL250004954856	0	35	0.0	-72.81	297.79	-4.05	-76.86
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954857	0	33	0.0	-64.50	293.26	-0.49	-64.99
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954858	0	42	0.0	-67.21	326.08	0.92	-66.29
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954862	0	42	0.0	-63.86	324.28	0.64	-63.22
CCC(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)OC	REAL250004954863	0	39	0.0	-67.10	310.63	-1.06	-68.16
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954865	0	38	0.0	-73.22	309.17	-1.00	-74.22
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954866	0	39	0.0	-68.09	314.30	0.43	-67.66
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954867	0	38	0.0	-69.96	313.05	-0.57	-70.53
CC12CC(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)(C1)CO2	REAL250004954868	0	38	0.0	-66.36	308.15	-1.93	-68.29
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12CC(C1)CO2	REAL250004954869	0	35	0.0	-67.60	286.05	-2.39	-69.99
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954871	0	37	0.0	-63.04	309.33	-4.36	-67.40
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CC=CCC1	REAL250004954872	0	37	0.0	-66.70	295.95	0.10	-66.60
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954873	0	35	0.0	-68.41	292.57	-1.19	-69.60
CC(C)C1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954877	0	42	0.0	-68.00	329.83	0.89	-67.11
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954879	0	36	0.0	-61.34	299.40	-0.96	-62.30
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954880	0	37	0.0	-68.84	311.88	1.16	-67.68
CC12CC(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)(C1)OC2	REAL250004954882	0	38	0.0	-67.67	308.10	-1.91	-69.58
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954883	0	38	0.0	-69.57	306.78	-5.37	-74.94
CC1(F)CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954885	0	36	0.0	-68.81	294.92	-0.41	-69.22
CCSCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954886	0	33	0.0	-68.18	286.46	-1.02	-69.20
NC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC=CC1	REAL250004954890	0	36	0.0	-66.08	291.91	-3.47	-69.55
CC1CCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954891	0	37	0.0	-72.11	299.29	-0.95	-73.06
NC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC1	REAL250004954894	0	41	0.0	-67.41	317.73	-2.50	-69.91
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2(CC2F)C1	REAL250004954895	0	37	0.0	-68.34	307.79	0.43	-67.91
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954896	0	40	0.0	-66.33	313.79	0.85	-65.48
CC1=CCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954897	0	40	0.0	-66.69	316.49	0.71	-65.98
CC[C@H](CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954898	0	44	0.0	-65.35	325.61	0.58	-64.77
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954899	0	37	0.0	-67.06	295.71	0.36	-66.70
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954900	0	35	0.0	-72.43	295.83	-4.22	-76.65
O=C(C=CC1CCCO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954901	0	38	0.0	-69.92	312.10	-1.48	-71.40
CCC=CC=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954902	0	37	0.0	-67.89	311.78	0.47	-67.42
O=C(CC1CC=CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954904	0	37	0.0	-66.64	297.97	0.18	-66.46
O=C(CCCCCF)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954905	0	38	0.0	-67.82	313.02	0.13	-67.69
CCOCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954906	0	41	0.0	-67.23	331.82	-4.52	-71.75
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC(=O)CO1	REAL250004954908	0	33	0.0	-67.82	281.04	-2.69	-70.51
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954909	0	34	0.0	-72.23	292.80	-2.93	-75.16
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954912	0	35	0.0	-70.86	296.33	-3.04	-73.90
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004954913	0	34	0.0	-71.46	287.52	-0.26	-71.72
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954915	0	43	0.0	-68.24	326.80	-2.51	-70.75
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=NC=C(F)C=N1	REAL250004954917	0	31	0.0	-69.69	277.47	-2.58	-72.27
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954918	0	41	0.0	-71.30	330.47	-1.80	-73.10
CC1=NN(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=N1	REAL250004954919	0	34	0.0	-70.92	294.25	-3.31	-74.23
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954921	0	40	0.0	-66.63	315.71	1.06	-65.57
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954922	0	32	0.0	-70.38	270.12	-3.84	-74.22
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=NO1	REAL250004954923	0	34	0.0	-67.87	294.34	-4.99	-72.86
C=CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954924	0	37	0.0	-68.16	298.39	-0.11	-68.27
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)C[C@H]12	REAL250004954926	0	37	0.0	-68.96	299.89	0.27	-68.69
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954927	0	36	0.0	-67.99	306.92	-0.58	-68.57
CC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCOC1	REAL250004954928	0	40	0.0	-67.70	315.24	-1.68	-69.38
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954929	0	33	0.0	-70.08	274.88	-2.26	-72.34
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1COC(=O)O1	REAL250004954930	0	31	0.0	-72.34	270.54	-1.90	-74.24
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004954931	0	37	0.0	-67.94	291.23	0.10	-67.84
CC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954932	0	35	0.0	-71.21	296.90	-1.19	-72.40
CC1CCOC1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954933	0	40	0.0	-71.49	312.37	-0.91	-72.40
CSC(C)C(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954934	0	38	0.0	-64.79	313.29	-3.54	-68.33
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=NN1C	REAL250004954935	0	36	0.0	-75.10	302.76	-1.82	-76.92
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954937	0	32	0.0	-69.18	271.06	-3.89	-73.07
CCCOCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954938	0	42	0.0	-68.05	340.46	-0.73	-68.78
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=C(C2CC2)C=CO1	REAL250004954939	0	37	0.0	-70.69	309.66	0.09	-70.60
CC1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCO1	REAL250004954940	0	40	0.0	-66.07	309.20	-0.59	-66.66
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2C3CC1C(=O)C32	REAL250004954941	0	37	0.0	-63.31	301.72	-0.30	-63.61
NOCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954942	0	35	0.0	-68.54	292.60	-4.16	-72.70
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954943	0	40	0.0	-66.88	322.14	1.12	-65.76
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954944	0	34	0.0	-67.00	291.58	-1.35	-68.35
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954945	0	44	0.0	-67.12	337.50	0.88	-66.24
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954947	1	39	0.0	-65.15	305.73	-4.18	-69.33
NCC1=NNC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954948	1	35	0.0	-65.95	298.59	-6.11	-72.06
COC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954950	0	35	0.0	-65.18	290.71	-6.22	-71.40
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CC1(F)F	REAL250004954954	0	30	0.0	-67.19	263.31	-1.34	-68.53
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1CC1(F)F	REAL250004954955	0	30	0.0	-67.79	263.95	-1.36	-69.15
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)C[C@@H]12	REAL250004954959	0	37	0.0	-69.66	301.87	0.28	-69.38
CC(C)(ON)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954960	0	35	0.0	-71.06	286.51	-3.16	-74.22
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CCC(=O)O1	REAL250004954965	0	33	0.0	-76.74	280.27	-1.07	-77.81
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954968	0	38	0.0	-64.92	321.67	-3.21	-68.13
N[C@@H](CF)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954969	0	31	0.0	-63.49	263.57	-5.21	-68.70
CCOCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954970	0	38	0.0	-65.16	312.56	-5.25	-70.41
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954971	0	37	0.0	-63.92	299.75	-3.75	-67.67
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C(F)C1CCC1	REAL250004954973	0	36	0.0	-66.15	294.18	-0.29	-66.44
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C(F)C1CCOC1	REAL250004954974	0	37	0.0	-64.52	299.84	-2.22	-66.74
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12CC(C1)OC2	REAL250004954983	0	35	0.0	-65.93	285.65	-2.52	-68.45
C[C@H]1C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)[C@H]1C	REAL250004954984	0	36	0.0	-68.55	293.34	-0.24	-68.79
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954985	0	37	0.0	-67.66	292.52	-2.36	-70.02
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954986	0	36	0.0	-65.52	305.93	-0.01	-65.53
N#CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC(=O)C1	REAL250004954987	0	33	0.0	-60.51	290.19	-1.78	-62.29
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954988	0	39	0.0	-70.24	317.95	-0.27	-70.51
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1C[C@@H]1C(F)F	REAL250004954989	0	33	0.0	-71.70	275.59	-0.63	-72.33
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=CCCC1	REAL250004954991	0	40	0.0	-67.70	312.17	0.50	-67.20
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1(C2CCC2)CC1	REAL250004954992	0	40	0.0	-69.21	313.66	1.00	-68.21
CC(C)(F)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954993	0	38	0.0	-65.88	307.44	-0.25	-66.13
O=C(CN1C=NC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004955000	0	32	0.0	-73.56	276.95	-0.48	-74.04
COCC(C)(O)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004955001	0	40	0.0	-70.31	321.22	-3.85	-74.16
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004955004	0	38	0.0	-67.90	303.27	-0.57	-68.47
N#CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC2CC2C1	REAL250004955005	0	38	0.0	-62.87	314.55	0.38	-62.49
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1CC(=O)N1	REAL250004955006	0	31	0.0	-68.93	266.32	-5.75	-74.68
NC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC(F)(F)C1	REAL250004955007	0	35	0.0	-62.87	295.80	-3.72	-66.59
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=COC(Cl)=C1	REAL250004955008	0	30	0.0	-68.45	279.36	-1.43	-69.88
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2C3CC1CC32	REAL250004955009	0	38	0.0	-68.41	298.86	0.63	-67.78
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004955010	0	39	0.0	-65.90	308.39	-4.65	-70.55
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004955013	0	32	0.0	-68.39	278.69	-4.60	-72.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004955015	0	27	0.0	-68.83	262.12	-0.63	-69.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004955016	0	34	0.0	-71.61	311.51	0.92	-70.69
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004955017	0	37	0.0	-67.30	290.68	-2.29	-69.59
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@@H]1CCCCC2	REAL250004955018	0	41	0.0	-67.70	293.80	-1.18	-68.88
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955019	0	39	0.0	-68.31	304.14	-0.09	-68.40
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SN=N1	REAL250004955020	0	31	0.0	-65.99	285.80	-2.76	-68.75
CC1(C2=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2)CC1	REAL250004955021	0	37	0.0	-73.73	311.87	1.33	-72.40
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955022	0	31	0.0	-71.33	284.13	-2.03	-73.36
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955023	0	32	0.0	-67.51	286.11	-1.60	-69.11
CN1N=CC2=C1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)N2	REAL250004955024	0	33	0.0	-73.19	298.08	-4.13	-77.32
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC=C1C1=CC=CC=C1	REAL250004955025	0	33	0.0	-74.32	300.19	-0.30	-74.62
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC(F)=CC(F)=C1	REAL250004955026	0	33	0.0	-66.63	297.52	0.09	-66.54
CC1(C)C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1(C)C	REAL250004955027	0	39	0.0	-69.76	310.70	0.08	-69.68
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C2)C1	REAL250004955028	0	40	0.0	-69.08	320.72	0.61	-68.47
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC(C)(C)C1	REAL250004955029	0	42	0.0	-69.62	324.76	0.47	-69.15
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(OC)=N1	REAL250004955030	0	34	0.0	-74.39	302.52	-4.57	-78.96
CC(C)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955031	0	41	0.0	-67.74	316.36	0.63	-67.11
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955032	0	40	0.0	-68.95	302.18	0.13	-68.82
NC(=O)C1=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004955033	0	34	0.0	-76.43	302.33	-3.79	-80.22
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C(C(C)N)S1	REAL250004955038	1	34	0.0	-72.35	307.07	-5.17	-77.52
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2CCC1CC2	REAL250004955039	0	39	0.0	-69.30	298.64	-3.18	-72.48
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1F	REAL250004955040	0	32	0.0	-70.05	284.35	-3.33	-73.38
NC(CC1=NC=CS1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955046	0	31	0.0	-67.80	289.29	-5.65	-73.45
[NH3+]CCS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CC=N1	REAL250004955048	0	33	0.0	-71.37	293.92	-1.66	-73.03
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004955049	0	34	0.0	-65.98	285.90	-0.59	-66.57
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004955050	0	28	0.0	-72.89	270.74	-0.70	-73.59
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=N1	REAL250004955056	0	30	0.0	-78.26	277.51	-6.08	-84.34
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955057	0	30	0.0	-83.32	276.16	-6.26	-89.58
[NH3+]CCS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CN=C1	REAL250004955058	0	33	0.0	-67.18	295.85	-0.50	-67.68
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004955059	0	32	0.0	-76.45	287.47	-0.77	-77.22
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004955060	0	33	0.0	-67.46	290.71	-0.53	-67.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=N1	REAL250004955061	0	23	0.0	-69.30	248.19	-3.82	-73.12
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CN=C12	REAL250004955062	0	32	0.0	-77.65	290.09	-0.29	-77.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C1F	REAL250004955063	0	29	0.0	-70.43	268.02	-2.47	-72.90
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004955064	0	30	0.0	-70.92	280.62	-3.27	-74.19
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004955065	0	32	0.0	-67.08	290.40	-0.84	-67.92
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004955066	0	31	0.0	-70.45	280.04	-2.93	-73.38
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955067	0	38	0.0	-73.32	320.49	-0.45	-73.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NC=N2)=N1	REAL250004955068	0	32	0.0	-70.06	296.74	0.59	-69.47
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955069	0	36	0.0	-72.66	293.86	-0.21	-72.87
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004955070	0	37	0.0	-69.27	299.16	0.32	-68.95
COC1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955071	0	34	0.0	-73.06	283.04	-2.39	-75.45
CCCCC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955072	0	35	0.0	-69.97	317.94	-1.04	-71.01
CCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955073	0	29	0.0	-73.09	274.54	-2.86	-75.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004955074	0	37	0.0	-69.06	293.35	0.25	-68.81
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004955075	0	37	0.0	-67.21	293.72	0.09	-67.12
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955076	0	33	0.0	-72.59	298.22	-0.09	-72.68
CC1=CC=C(SCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955077	0	34	0.0	-70.09	307.71	0.58	-69.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004955078	0	31	0.0	-75.90	281.44	-2.70	-78.60
CC(N)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955081	1	31	0.0	-72.26	288.81	-5.92	-78.18
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCCCC1	REAL250004955085	0	41	0.0	-68.67	311.69	-2.87	-71.54
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004955086	0	36	0.0	-67.09	305.07	-1.54	-68.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004955089	1	35	0.0	-73.01	299.27	-4.39	-77.40
CCCCCCCCC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955090	0	46	0.0	-68.50	371.12	-1.08	-69.58
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955091	0	35	0.0	-67.19	312.41	-4.11	-71.30
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955092	0	35	0.0	-68.16	300.87	-1.80	-69.96
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955097	0	35	0.0	-70.27	307.93	-3.65	-73.92
CN1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])NCC1=O	REAL250004955099	0	33	0.0	-68.11	282.53	-6.56	-74.67
CC1=NN2C(=C1)N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C	REAL250004955110	0	35	0.0	-68.16	310.28	-1.38	-69.54
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955111	0	31	0.0	-73.27	279.13	-0.68	-73.95
CC1=NN(C)C2=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C12	REAL250004955112	0	35	0.0	-70.22	311.84	-1.41	-71.63
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955113	0	31	0.0	-66.28	280.75	-4.17	-70.45
CC(C)(C)C(=O)NCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955114	0	42	0.0	-69.85	348.80	-2.38	-72.23
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955115	0	34	0.0	-73.72	308.84	-1.03	-74.75
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955116	0	33	0.0	-70.79	287.17	-1.12	-71.91
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955117	0	34	0.0	-72.88	311.52	0.74	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004955118	0	32	0.0	-84.52	293.71	-0.99	-85.51
CCN1N=NC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C21	REAL250004955119	0	35	0.0	-77.14	311.15	-1.81	-78.95
CC(SC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955120	0	34	0.0	-71.35	309.49	0.61	-70.74
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2(CCC2)C1	REAL250004955121	0	36	0.0	-68.93	292.73	-3.39	-72.32
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955128	0	35	0.0	-67.84	298.66	-5.72	-73.56
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CNCCS1(=O)=O	REAL250004955130	0	35	0.0	-79.76	299.25	-6.76	-86.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004955131	0	32	0.0	-71.62	278.68	-2.81	-74.43
COC1=CC=CC(NCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955134	0	36	0.0	-69.10	310.15	-2.97	-72.07
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])N1CCNCC1=O	REAL250004955135	0	36	0.0	-77.70	296.69	-4.77	-82.47
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])N1C=C(N)C=N1	REAL250004955136	0	35	0.0	-70.56	301.14	-4.32	-74.88
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])N1C=CC(N)=N1	REAL250004955137	0	35	0.0	-70.14	300.90	-3.33	-73.47
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004955140	0	32	0.0	-81.96	283.36	-7.87	-89.83
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])N2	REAL250004955143	0	36	0.0	-70.66	306.68	-1.36	-72.02
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955148	0	29	0.0	-63.83	274.09	-4.66	-68.49
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC(CN)=C1	REAL250004955149	1	32	0.0	-72.66	283.57	-4.78	-77.44
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CNCCO1	REAL250004955150	1	37	0.0	-67.05	303.84	-6.93	-73.98
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955153	0	39	0.0	-67.32	325.73	-2.98	-70.30
CC(C)(C)C(=O)NCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955154	0	39	0.0	-75.95	327.30	-3.18	-79.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004955155	0	29	0.0	-67.32	280.11	-2.08	-69.40
CC(C)C1=NOC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955156	0	37	0.0	-65.98	323.06	-3.10	-69.08
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955157	0	30	0.0	-69.63	293.61	-1.41	-71.04
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955158	0	32	0.0	-67.96	296.11	-2.32	-70.28
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC2)=C1	REAL250004955159	0	40	0.0	-70.86	332.70	1.76	-69.10
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955160	0	33	0.0	-68.73	291.41	-2.74	-71.47
CSC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955161	0	34	0.0	-70.04	301.60	0.48	-69.56
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004955162	0	30	0.0	-87.37	272.04	-2.36	-89.73
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004955162	1	30	0.0	-75.84	269.82	-2.38	-78.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004955163	0	35	0.0	-74.99	294.61	0.31	-74.68
CC1=CC(C)=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN21	REAL250004955164	0	35	0.0	-85.09	312.16	-1.11	-86.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004955165	0	29	0.0	-83.72	269.11	-2.31	-86.03
CC(C)C1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955166	0	40	0.0	-70.79	337.85	1.86	-68.93
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004955167	0	37	0.0	-72.88	318.18	0.61	-72.27
CCCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955168	0	36	0.0	-72.62	318.73	0.61	-72.01
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955169	0	30	0.0	-72.95	276.68	-0.88	-73.83
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955170	0	33	0.0	-72.93	297.23	-0.15	-73.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004955171	0	24	0.0	-65.01	251.29	-1.74	-66.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C(=O)O1	REAL250004955172	0	34	0.0	-78.57	302.26	0.37	-78.20
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004955173	0	31	0.0	-72.78	294.46	-1.20	-73.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCC(=O)N1CCS2	REAL250004955174	0	33	0.0	-72.53	295.74	-2.66	-75.19
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955175	0	29	0.0	-70.88	270.50	-2.80	-73.68
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955183	0	35	0.0	-68.33	304.76	-4.29	-72.62
[NH3+]CCS(=O)(=O)[N-]C(=O)C1NCCOC2=CC=CC=C21	REAL250004955190	0	37	0.0	-68.64	303.43	-3.50	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)N=C1	REAL250004955193	0	33	0.0	-71.63	302.64	-1.65	-73.28
NC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004955194	0	33	0.0	-87.96	294.42	-5.06	-93.02
COC1=CC=C(OC)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955195	0	35	0.0	-76.54	302.17	-1.47	-78.01
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004955196	0	30	0.0	-67.80	279.41	-0.67	-68.47
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955197	0	39	0.0	-72.34	326.53	1.53	-70.81
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955198	0	31	0.0	-70.99	285.45	-0.15	-71.14
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCCC2=C1	REAL250004955199	0	40	0.0	-70.14	330.48	1.92	-68.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004955200	0	34	0.0	-74.28	290.96	0.76	-73.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004955201	0	32	0.0	-74.41	282.10	-0.86	-75.27
CN1C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=CC=CC=C21	REAL250004955202	0	34	0.0	-74.28	295.95	0.81	-73.47
COC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955203	0	31	0.0	-73.21	289.44	-0.23	-73.44
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955204	0	38	0.0	-68.05	305.84	0.53	-67.52
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955205	0	33	0.0	-69.76	279.97	0.17	-69.59
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955206	0	34	0.0	-73.91	300.12	-0.53	-74.44
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004955207	0	30	0.0	-69.10	279.64	-0.47	-69.57
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004955208	0	30	0.0	-67.52	280.49	-0.44	-67.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004955209	0	27	0.0	-78.22	256.25	-1.03	-79.25
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004955210	0	30	0.0	-72.30	278.41	-0.51	-72.81
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955211	0	33	0.0	-69.49	284.70	-0.04	-69.53
COC1=C2OC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=CC=C1	REAL250004955212	0	34	0.0	-74.64	304.39	-1.58	-76.22
CC1CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955213	0	39	0.0	-67.97	301.42	0.07	-67.90
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955214	0	36	0.0	-68.66	305.54	0.71	-67.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(Cl)C=C1F	REAL250004955215	0	27	0.0	-68.00	272.51	-0.52	-68.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004955216	0	31	0.0	-70.62	272.84	-0.01	-70.63
CC1=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C2N1	REAL250004955217	0	37	0.0	-73.47	319.13	0.00	-73.47
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004955218	0	30	0.0	-69.45	272.09	-0.45	-69.90
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955219	0	33	0.0	-69.79	289.19	0.10	-69.69
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004955220	0	34	0.0	-70.80	290.83	-1.22	-72.02
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004955221	0	39	0.0	-68.62	332.17	1.80	-66.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004955222	0	27	0.0	-76.55	266.14	-0.60	-77.15
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004955223	0	36	0.0	-69.78	310.67	1.02	-68.76
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004955224	0	39	0.0	-70.01	323.28	1.12	-68.89
CC1=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=C1	REAL250004955225	0	36	0.0	-70.26	310.60	0.76	-69.50
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(Cl)C=C1	REAL250004955226	0	33	0.0	-66.98	301.44	0.48	-66.50
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1Cl	REAL250004955227	0	30	0.0	-69.57	280.83	-0.05	-69.62
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955228	0	30	0.0	-67.21	278.15	-0.01	-67.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1Cl	REAL250004955229	0	30	0.0	-69.39	280.82	-0.05	-69.44
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(Cl)=C1	REAL250004955230	0	31	0.0	-72.52	293.43	-0.25	-72.77
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955231	0	36	0.0	-70.06	300.39	0.34	-69.72
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955232	0	35	0.0	-67.92	306.31	-1.00	-68.92
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955233	0	34	0.0	-73.08	300.46	-1.42	-74.50
[NH3+]CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004955234	0	34	0.0	-73.59	302.25	-0.28	-73.87
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955235	0	31	0.0	-76.99	279.89	-4.36	-81.35
[NH3+]CCS(=O)(=O)[N-]C(=O)CSCC1=CC=CS1	REAL250004955236	0	31	0.0	-70.82	302.43	-0.10	-70.92
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004955237	0	33	0.0	-70.88	294.74	0.27	-70.61
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=NC2=CC=CC=C2O1	REAL250004955238	0	35	0.0	-70.78	311.51	-2.79	-73.57
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955239	0	32	0.0	-70.67	284.91	-1.80	-72.47
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955240	0	39	0.0	-68.27	332.07	1.68	-66.59
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955241	0	32	0.0	-69.67	287.99	-1.64	-71.31
CCCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955242	0	42	0.0	-68.95	353.67	2.44	-66.51
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955243	0	30	0.0	-77.21	270.42	-3.34	-80.55
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955244	0	36	0.0	-69.79	305.96	0.59	-69.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004955245	0	26	0.0	-70.13	258.11	-2.62	-72.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004955246	0	27	0.0	-66.22	268.98	-2.02	-68.24
CN1N=C(C(C)(C)C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955247	0	39	0.0	-72.05	326.59	-0.53	-72.58
COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955248	0	33	0.0	-78.66	300.17	-0.49	-79.15
COC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955249	0	35	0.0	-75.52	306.19	-1.47	-76.99
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955250	0	33	0.0	-69.07	288.75	-2.98	-72.05
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955251	0	32	0.0	-70.55	285.94	-0.74	-71.29
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(Cl)=C1	REAL250004955252	0	30	0.0	-72.53	279.33	-0.01	-72.54
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955253	0	33	0.0	-67.37	280.65	-4.41	-71.78
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004955254	0	31	0.0	-70.43	281.09	-1.79	-72.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1F	REAL250004955255	0	30	0.0	-78.56	276.52	-0.38	-78.94
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004955256	0	33	0.0	-70.83	293.85	-1.90	-72.73
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004955257	0	32	0.0	-80.07	280.33	-0.45	-80.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004955258	0	32	0.0	-72.50	281.29	-1.30	-73.80
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004955259	0	31	0.0	-69.29	278.39	-2.76	-72.05
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004955260	0	36	0.0	-69.36	317.09	1.09	-68.27
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955261	0	30	0.0	-69.14	273.22	-0.42	-69.56
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955262	0	33	0.0	-72.90	288.08	-1.56	-74.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004955263	0	27	0.0	-69.19	267.97	-0.58	-69.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004955264	0	33	0.0	-73.66	284.06	-1.30	-74.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004955265	0	27	0.0	-66.36	268.54	-0.57	-66.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004955266	0	30	0.0	-77.43	271.35	-0.41	-77.84
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955267	0	36	0.0	-68.58	304.55	0.72	-67.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004955268	0	40	0.0	-68.59	304.10	0.70	-67.89
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004955269	0	27	0.0	-72.92	263.79	-0.63	-73.55
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=C(F)C=C12	REAL250004955270	0	34	0.0	-73.27	306.19	-0.45	-73.72
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=C(F)C=C1F	REAL250004955271	0	30	0.0	-66.79	285.94	-0.41	-67.20
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)N1C(C)C	REAL250004955272	0	40	0.0	-75.62	321.78	0.47	-75.15
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955273	0	37	0.0	-76.24	305.27	-2.17	-78.41
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN21	REAL250004955274	0	33	0.0	-78.23	294.72	-0.33	-78.56
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955275	0	33	0.0	-69.37	284.54	-0.08	-69.45
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004955276	0	24	0.0	-67.67	244.88	-2.64	-70.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004955277	0	35	0.0	-71.42	296.86	-2.03	-73.45
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=N2)C=C1	REAL250004955278	0	34	0.0	-75.71	303.68	0.06	-75.65
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004955279	0	30	0.0	-67.57	279.16	-0.83	-68.40
CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955280	0	34	0.0	-73.99	302.59	0.66	-73.33
CC1=CSC(=O)N1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955281	0	33	0.0	-72.36	301.63	-2.06	-74.42
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004955282	0	27	0.0	-69.47	258.09	-1.03	-70.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004955283	0	27	0.0	-72.19	256.36	-1.02	-73.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004955284	0	41	0.0	-69.24	304.38	0.53	-68.71
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)COC2=C1	REAL250004955285	0	33	0.0	-73.74	296.06	-3.89	-77.63
CC1=CC(OCC(=O)[N-]S(=O)(=O)CC[NH3+])=NO1	REAL250004955286	0	30	0.0	-74.03	276.53	-3.83	-77.86
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004955287	0	31	0.0	-74.15	281.02	-1.76	-75.91
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955288	0	35	0.0	-69.79	308.22	-1.02	-70.81
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004955289	0	33	0.0	-66.71	295.59	0.31	-66.40
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004955290	0	32	0.0	-68.62	284.01	-1.54	-70.16
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004955291	0	31	0.0	-76.85	279.35	-1.79	-78.64
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=N1	REAL250004955292	0	34	0.0	-78.29	303.85	0.53	-77.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004955293	0	37	0.0	-68.98	307.93	1.09	-67.89
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955294	0	30	0.0	-77.48	271.36	-0.43	-77.91
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC(=O)C1=CC=CC=C1	REAL250004955295	0	38	0.0	-78.68	330.91	0.85	-77.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004955296	0	32	0.0	-71.21	286.72	-0.77	-71.98
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955297	0	32	0.0	-71.31	285.91	-0.75	-72.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C(F)(F)F	REAL250004955298	0	29	0.0	-70.64	271.06	-1.99	-72.63
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955299	0	34	0.0	-75.87	296.74	-0.93	-76.80
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004955300	0	34	0.0	-73.06	289.42	-1.14	-74.20
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004955301	0	30	0.0	-72.17	279.53	-0.47	-72.64
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004955302	0	39	0.0	-67.68	299.33	0.06	-67.62
CC(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955303	0	39	0.0	-68.54	319.23	1.79	-66.75
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C(C(C)(C)C)O1	REAL250004955304	0	39	0.0	-71.52	330.46	0.30	-71.22
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004955305	0	34	0.0	-72.58	287.29	-1.28	-73.86
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004955306	0	30	0.0	-68.71	279.64	-0.46	-69.17
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955307	0	30	0.0	-70.44	266.59	-0.49	-70.93
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955308	0	37	0.0	-72.32	318.90	-0.25	-72.57
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1F	REAL250004955309	0	30	0.0	-78.23	270.26	-0.46	-78.69
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955310	0	30	0.0	-69.70	275.28	-0.10	-69.80
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004955311	0	24	0.0	-71.52	250.30	-1.74	-73.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=N2)O1	REAL250004955312	0	34	0.0	-76.87	312.10	-1.40	-78.27
[NH3+]CCS(=O)(=O)[N-]C(=O)CNC(=O)CC(F)(F)F	REAL250004955313	0	30	0.0	-67.26	284.15	-4.64	-71.90
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1CCCS1(=O)=O	REAL250004955314	0	35	0.0	-79.55	311.43	-5.23	-84.78
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004955315	0	29	0.0	-82.81	269.62	0.31	-82.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004955316	0	29	0.0	-75.76	273.60	-0.49	-76.25
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004955317	0	27	0.0	-72.47	257.93	-0.68	-73.15
[NH3+]CCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004955318	0	34	0.0	-68.23	302.13	-2.75	-70.98
CCCCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955319	0	41	0.0	-68.37	336.76	1.12	-67.25
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CS1	REAL250004955320	0	32	0.0	-68.46	300.29	-0.85	-69.31
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1[N+](=O)[O-]	REAL250004955321	0	31	0.0	-76.73	285.92	-2.40	-79.13
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955322	0	31	0.0	-77.29	272.73	-0.75	-78.04
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955323	0	39	0.0	-72.46	321.51	1.17	-71.29
CCCCCCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955324	0	47	0.0	-68.45	379.76	2.68	-65.77
CCCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955325	0	38	0.0	-68.09	315.26	0.34	-67.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004955326	0	29	0.0	-67.02	273.58	-0.48	-67.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=C1	REAL250004955327	0	30	0.0	-68.32	284.09	-0.15	-68.47
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004955328	0	27	0.0	-71.97	262.14	-0.64	-72.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004955329	0	30	0.0	-72.46	284.44	-0.14	-72.60
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955330	0	31	0.0	-71.88	274.81	-1.84	-73.72
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1Cl	REAL250004955331	0	27	0.0	-68.16	274.65	-0.17	-68.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(Cl)=C1	REAL250004955332	0	27	0.0	-68.63	277.28	-0.18	-68.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004955333	0	41	0.0	-71.32	309.96	0.65	-70.67
CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955334	0	34	0.0	-80.77	301.69	-2.25	-83.02
CCCCCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955335	0	44	0.0	-68.53	358.26	1.90	-66.63
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004955336	0	33	0.0	-68.56	289.17	0.24	-68.32
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004955337	0	34	0.0	-73.28	299.69	-0.51	-73.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004955338	0	30	0.0	-72.75	283.59	0.19	-72.56
CC(=O)NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955339	0	37	0.0	-75.10	327.60	-2.13	-77.23
CC(=O)NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955340	0	37	0.0	-74.71	323.86	-1.67	-76.38
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN2C=C1	REAL250004955341	0	33	0.0	-77.46	295.40	-0.17	-77.63
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955342	0	34	0.0	-74.93	300.47	-1.43	-76.36
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C21	REAL250004955343	0	34	0.0	-81.25	299.53	0.45	-80.80
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)S1	REAL250004955344	0	30	0.0	-70.88	275.37	-0.77	-71.65
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955345	0	35	0.0	-76.54	304.50	-6.44	-82.98
CC(OC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955346	0	34	0.0	-78.39	300.56	-0.11	-78.50
CC(OC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955347	0	34	0.0	-71.42	300.74	-0.11	-71.53
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955348	0	33	0.0	-67.59	287.29	-4.21	-71.80
CC(NC(=O)C1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955349	0	40	0.0	-66.90	330.35	-2.32	-69.22
CC(NC(=O)C1=COC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955350	0	34	0.0	-69.54	306.07	-3.94	-73.48
CCC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955351	0	40	0.0	-72.19	325.73	-1.42	-73.61
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1C	REAL250004955352	0	37	0.0	-87.85	320.23	-1.36	-89.21
CCC(=O)N1CCCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955353	0	40	0.0	-80.93	320.29	-0.41	-81.34
CS(=O)(=O)NCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955354	0	31	0.0	-73.03	286.31	-7.42	-80.45
CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])S(C)(=O)=O	REAL250004955355	0	31	0.0	-66.12	282.14	-6.06	-72.18
CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)C1CC1	REAL250004955356	0	34	0.0	-76.05	295.65	-1.95	-78.00
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955357	0	34	0.0	-78.41	298.66	-3.29	-81.70
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004955358	0	34	0.0	-67.34	278.68	-2.71	-70.05
CC1=NC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)S1	REAL250004955359	0	32	0.0	-72.70	294.03	-2.16	-74.86
CN1N=NC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C21	REAL250004955360	0	32	0.0	-77.48	289.34	-2.69	-80.17
CC(=CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955361	0	34	0.0	-68.90	297.73	0.70	-68.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004955362	0	37	0.0	-69.97	301.79	1.64	-68.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)S1	REAL250004955363	0	27	0.0	-71.93	273.76	-0.72	-72.65
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955364	0	36	0.0	-72.47	305.56	0.77	-71.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004955365	0	33	0.0	-74.15	291.49	1.12	-73.03
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(F)F)=C1	REAL250004955366	0	31	0.0	-74.36	284.63	-1.57	-75.93
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955367	0	31	0.0	-76.13	274.88	-1.85	-77.98
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955368	0	34	0.0	-69.75	297.28	-1.27	-71.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004955369	0	30	0.0	-73.26	271.43	-2.47	-75.73
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Br)O1	REAL250004955370	0	24	0.0	-67.99	249.52	-2.52	-70.51
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955371	0	28	0.0	-69.03	266.21	-0.75	-69.78
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1Cl	REAL250004955372	0	30	0.0	-70.59	287.14	-0.11	-70.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(Cl)=C1	REAL250004955373	0	27	0.0	-66.75	278.86	-0.14	-66.89
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1OC	REAL250004955374	0	35	0.0	-77.16	303.79	-0.99	-78.15
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(OC)=C1	REAL250004955375	0	35	0.0	-76.99	302.10	-1.44	-78.43
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(OC)=C1	REAL250004955376	0	35	0.0	-74.64	304.34	-2.53	-77.17
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955377	0	35	0.0	-75.15	297.89	-0.74	-75.89
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955378	0	33	0.0	-71.28	282.84	0.14	-71.14
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=C1	REAL250004955379	0	33	0.0	-73.89	288.21	0.17	-73.72
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955380	0	34	0.0	-72.38	296.66	-0.90	-73.28
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955381	0	34	0.0	-77.43	294.58	0.17	-77.26
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1[N+](=O)[O-]	REAL250004955382	0	32	0.0	-67.24	289.55	0.03	-67.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004955383	0	27	0.0	-72.63	256.35	-1.02	-73.65
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004955384	0	33	0.0	-71.43	278.28	0.01	-71.42
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1OC	REAL250004955385	0	35	0.0	-74.35	304.02	-1.93	-76.28
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955386	0	33	0.0	-72.79	288.28	0.29	-72.50
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955387	0	38	0.0	-67.81	305.29	0.57	-67.24
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004955388	0	33	0.0	-71.15	282.83	0.15	-71.00
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955389	0	30	0.0	-72.10	279.90	-0.64	-72.74
COC1=CC=C(C)C=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955390	0	37	0.0	-72.87	317.50	-0.54	-73.41
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004955391	0	34	0.0	-70.41	303.51	-1.19	-71.60
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955392	0	34	0.0	-77.41	294.12	-0.08	-77.49
CC(C)CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955393	0	42	0.0	-68.63	348.98	2.12	-66.51
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004955394	0	33	0.0	-70.72	289.56	-4.96	-75.68
COCCN1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1=O	REAL250004955395	0	38	0.0	-68.99	325.54	-3.57	-72.56
CC(C)(C)N1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1=O	REAL250004955396	0	40	0.0	-66.92	324.22	-1.59	-68.51
CC(C)CN1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1=O	REAL250004955397	0	40	0.0	-66.80	328.87	-1.34	-68.14
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004955398	0	37	0.0	-70.29	320.88	-2.85	-73.14
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955399	0	37	0.0	-75.48	318.23	-0.12	-75.60
CCCCSCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955400	0	33	0.0	-69.90	295.29	-0.65	-70.55
CCC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955401	0	37	0.0	-87.28	321.81	-1.43	-88.71
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004955402	0	33	0.0	-76.90	292.98	-1.49	-78.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=CO2)C=C1	REAL250004955403	0	33	0.0	-74.22	299.69	-2.74	-76.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004955404	0	34	0.0	-76.60	301.17	0.55	-76.05
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004955405	0	30	0.0	-71.89	273.20	-0.53	-72.42
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955406	0	34	0.0	-73.16	296.77	-0.06	-73.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004955407	0	33	0.0	-75.34	286.86	1.06	-74.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955408	0	33	0.0	-74.12	283.77	0.05	-74.07
CC(C)(C)C1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955409	0	45	0.0	-66.88	332.22	0.80	-66.08
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C1[N+](=O)[O-]	REAL250004955410	0	32	0.0	-72.00	283.64	-0.02	-72.02
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004955411	0	37	0.0	-69.09	292.62	-0.01	-69.10
CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955412	0	36	0.0	-69.47	304.27	0.63	-68.84
[NH3+]CCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004955413	0	30	0.0	-69.18	281.43	-1.87	-71.05
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955414	0	34	0.0	-74.01	294.33	-0.17	-74.18
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955415	0	34	0.0	-71.24	297.28	-1.27	-72.51
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004955416	0	39	0.0	-68.28	309.96	0.41	-67.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004955417	0	33	0.0	-72.23	291.17	-0.65	-72.88
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004955418	0	33	0.0	-78.07	294.52	-3.11	-81.18
CC1=CC2=CC=CC=C2N1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955419	0	37	0.0	-72.77	320.02	1.35	-71.42
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955420	0	37	0.0	-72.82	305.43	-2.20	-75.02
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955421	0	33	0.0	-68.56	294.36	-3.49	-72.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC(Br)=C1	REAL250004955422	0	24	0.0	-70.99	249.83	-2.52	-73.51
[NH3+]CCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004955423	0	34	0.0	-67.77	307.97	0.70	-67.07
COC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955424	0	35	0.0	-72.81	306.19	-1.49	-74.30
COC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955425	0	35	0.0	-78.16	305.94	-1.02	-79.18
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955426	0	37	0.0	-73.68	315.10	0.44	-73.24
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955427	0	29	0.0	-72.01	281.14	-1.60	-73.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004955428	0	30	0.0	-69.26	272.10	-0.44	-69.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=NN1	REAL250004955429	0	34	0.0	-69.72	306.20	-1.28	-71.00
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1C	REAL250004955430	0	34	0.0	-73.61	294.93	-1.12	-74.73
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955431	0	39	0.0	-72.38	331.28	1.85	-70.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004955432	0	37	0.0	-70.20	305.15	1.51	-68.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004955433	0	35	0.0	-67.93	298.67	-0.73	-68.66
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004955434	0	32	0.0	-74.74	292.69	-2.83	-77.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)C=CO1	REAL250004955435	0	34	0.0	-73.88	303.63	0.34	-73.54
CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C21	REAL250004955436	0	37	0.0	-80.85	321.52	1.37	-79.48
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004955437	0	33	0.0	-77.96	287.63	-1.03	-78.99
CN1C(=O)C=CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004955438	0	33	0.0	-74.98	295.51	-2.53	-77.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)OC=N1	REAL250004955439	0	33	0.0	-74.59	299.11	-3.00	-77.59
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C(C)(C)C	REAL250004955440	0	39	0.0	-71.72	318.18	-1.23	-72.95
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C2OCCC2=C1	REAL250004955441	0	38	0.0	-68.99	325.07	0.07	-68.92
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955442	0	34	0.0	-72.38	301.26	-4.90	-77.28
COCCSCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955443	0	31	0.0	-69.02	285.97	-3.15	-72.17
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004955444	0	31	0.0	-84.50	279.91	-4.36	-88.86
CN1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1=O	REAL250004955445	0	34	0.0	-68.83	286.48	-3.01	-71.84
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955446	0	35	0.0	-71.25	309.57	-0.32	-71.57
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955447	0	35	0.0	-77.86	307.49	0.75	-77.11
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955448	0	37	0.0	-68.14	319.05	-0.26	-68.40
N#CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955449	0	32	0.0	-71.65	297.52	-0.37	-72.02
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955450	0	37	0.0	-72.78	319.58	0.67	-72.11
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955451	0	37	0.0	-73.19	318.40	0.69	-72.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004955452	0	30	0.0	-78.12	274.14	-0.83	-78.95
CC1=NC2=CC=CC=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955453	0	35	0.0	-73.07	303.11	-0.24	-73.31
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CNC2=CC=CC=C12	REAL250004955454	0	37	0.0	-71.74	321.09	0.30	-71.44
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004955455	0	37	0.0	-71.22	319.15	-0.17	-71.39
CC1=CC=C(C(=O)CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955456	0	38	0.0	-68.37	330.80	0.74	-67.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004955457	0	24	0.0	-68.05	253.60	-1.60	-69.65
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955458	0	37	0.0	-72.37	314.56	-0.28	-72.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004955459	0	30	0.0	-72.74	274.88	-0.86	-73.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004955460	0	37	0.0	-73.92	308.11	1.34	-72.58
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955461	0	37	0.0	-71.19	318.16	-0.10	-71.29
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955462	0	36	0.0	-67.59	302.62	0.65	-66.94
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004955463	0	42	0.0	-68.17	331.46	1.18	-66.99
CCC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955464	0	37	0.0	-74.25	309.45	0.43	-73.82
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1[N+](=O)[O-]	REAL250004955465	0	32	0.0	-84.76	292.32	1.26	-83.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=C1	REAL250004955466	0	31	0.0	-72.39	284.56	-1.55	-73.94
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1=CC=C2CCCC2=C1	REAL250004955467	0	38	0.0	-73.79	322.25	1.14	-72.65
COC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955468	0	31	0.0	-73.31	289.45	-0.24	-73.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004955469	0	34	0.0	-72.99	300.20	0.40	-72.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004955470	0	31	0.0	-73.26	282.47	-0.20	-73.46
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955471	0	33	0.0	-69.65	300.15	-0.48	-70.13
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955472	0	37	0.0	-69.44	319.14	-0.34	-69.78
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004955473	0	31	0.0	-71.75	282.20	-0.16	-71.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004955474	0	39	0.0	-71.59	306.97	-0.52	-72.11
CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955475	0	39	0.0	-69.37	325.77	1.41	-67.96
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC(=O)N1CCOCC1	REAL250004955476	0	38	0.0	-68.41	317.75	-3.64	-72.05
NC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955477	0	33	0.0	-81.09	294.61	-5.07	-86.16
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955479	0	35	0.0	-66.40	303.86	-2.72	-69.12
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004955480	0	36	0.0	-69.13	304.09	-2.39	-71.52
N[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955482	0	32	0.0	-68.44	280.10	-3.51	-71.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1N	REAL250004955487	0	32	0.0	-74.44	278.25	-2.51	-76.95
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1N	REAL250004955488	0	32	0.0	-75.23	278.15	-2.50	-77.73
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955489	0	32	0.0	-70.27	282.87	-2.69	-72.96
NC1=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004955490	0	32	0.0	-70.53	282.87	-2.70	-73.23
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004955491	0	33	0.0	-74.73	285.36	-1.95	-76.68
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)O1	REAL250004955492	0	33	0.0	-74.21	293.14	-1.00	-75.21
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955493	0	33	0.0	-72.93	294.64	-0.74	-73.67
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004955494	0	35	0.0	-72.48	305.15	-1.95	-74.43
CC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955495	0	32	0.0	-65.79	289.61	0.13	-65.66
CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955496	0	39	0.0	-73.26	332.77	-2.86	-76.12
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955497	0	28	0.0	-73.16	266.24	-0.76	-73.92
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004955498	0	35	0.0	-68.38	309.41	0.06	-68.32
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004955499	0	34	0.0	-70.49	288.91	1.27	-69.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCC1	REAL250004955500	0	40	0.0	-69.94	322.63	1.84	-68.10
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004955501	0	30	0.0	-69.13	281.69	-0.14	-69.27
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955502	0	37	0.0	-73.34	319.59	0.67	-72.67
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955503	0	34	0.0	-73.11	298.10	-0.10	-73.21
[NH3+]CCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004955506	0	32	0.0	-67.07	280.67	-2.27	-69.34
NC1=CC2=CC=CC=C2C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955508	0	35	0.0	-69.49	301.14	-0.73	-70.22
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955509	0	32	0.0	-69.15	286.86	-4.52	-73.67
N[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955510	0	32	0.0	-68.42	280.12	-3.52	-71.94
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955511	0	32	0.0	-66.15	288.82	-4.50	-70.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004955513	0	36	0.0	-71.33	299.89	-2.05	-73.38
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955514	0	35	0.0	-66.38	303.86	-2.72	-69.10
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955517	0	32	0.0	-70.46	280.11	-3.51	-73.97
NC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955519	0	29	0.0	-73.11	273.00	-2.81	-75.92
NC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004955521	0	29	0.0	-69.77	265.92	-3.17	-72.94
CN1C=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955523	0	30	0.0	-76.33	279.64	-0.56	-76.89
CN1C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1[N+](=O)[O-]	REAL250004955524	0	30	0.0	-66.18	275.19	0.15	-66.03
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004955525	0	31	0.0	-73.15	283.40	-3.36	-76.51
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955526	0	28	0.0	-73.52	266.54	-0.77	-74.29
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1(C)C	REAL250004955527	0	40	0.0	-68.76	329.24	0.90	-67.86
CC(=O)NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCC1	REAL250004955528	0	40	0.0	-74.08	325.51	-2.16	-76.24
COC1=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1C	REAL250004955529	0	37	0.0	-70.42	317.36	-0.52	-70.94
CC(C)C1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955530	0	42	0.0	-68.01	349.40	2.17	-65.84
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955531	0	37	0.0	-69.72	318.69	-0.46	-70.18
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955532	0	36	0.0	-68.64	310.59	0.91	-67.73
CCCCC1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955533	0	45	0.0	-68.64	352.00	1.79	-66.85
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004955534	0	27	0.0	-66.73	258.22	-1.01	-67.74
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955535	0	34	0.0	-72.59	296.09	-1.21	-73.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1[N+](=O)[O-]	REAL250004955536	0	32	0.0	-76.64	289.55	0.03	-76.61
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955537	0	37	0.0	-68.67	318.68	-0.46	-69.13
CC1=CC=C(OC(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955538	0	37	0.0	-73.78	315.74	0.50	-73.28
CC1=CC=CC(OC(C)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955539	0	37	0.0	-74.25	315.74	0.50	-73.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004955540	0	32	0.0	-76.57	293.55	-0.96	-77.53
COC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955541	0	37	0.0	-72.09	317.50	-0.40	-72.49
CC1=CC=C2C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=COC2=C1	REAL250004955542	0	36	0.0	-72.78	317.07	0.47	-72.31
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955543	0	31	0.0	-73.81	281.12	-0.19	-74.00
[NH3+]CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004955544	0	34	0.0	-75.38	308.49	-4.10	-79.48
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004955545	1	33	0.0	-70.27	276.76	-5.94	-76.21
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955546	0	25	0.0	-73.05	246.79	-5.12	-78.17
NCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955547	0	28	0.0	-73.79	269.00	-6.63	-80.42
[NH3+]CCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004955548	0	28	0.0	-68.38	264.84	-4.93	-73.31
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2=CC=CC=C2C1	REAL250004955549	0	36	0.0	-69.63	304.78	-2.41	-72.04
COC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955550	0	36	0.0	-73.37	306.74	-3.90	-77.27
CS(=O)(=O)CC[C@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955551	0	34	0.0	-76.05	307.72	-8.19	-84.24
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(N)=N1	REAL250004955553	0	28	0.0	-71.79	263.86	-4.55	-76.34
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(Cl)=C1	REAL250004955555	0	29	0.0	-73.29	272.88	-2.80	-76.09
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC(Cl)=C1	REAL250004955557	0	32	0.0	-65.04	296.85	-3.01	-68.05
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004955559	0	33	0.0	-77.98	283.54	-6.04	-84.02
CCOC1CC(N)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1(C)C	REAL250004955560	0	42	0.0	-66.20	333.54	-3.63	-69.83
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(O)=C1	REAL250004955561	0	30	0.0	-75.78	269.12	-4.89	-80.67
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004955562	0	36	0.0	-73.17	297.80	-1.24	-74.41
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955568	0	29	0.0	-65.70	261.55	-2.92	-68.62
NC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955572	0	41	0.0	-65.72	324.44	-2.54	-68.26
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955573	0	35	0.0	-68.10	292.97	-2.49	-70.59
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955574	0	35	0.0	-68.69	301.52	-2.83	-71.52
NC1=NC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955576	0	31	0.0	-69.02	289.23	-3.58	-72.60
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955579	1	30	0.0	-68.03	273.09	-6.31	-74.34
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955580	0	32	0.0	-72.04	276.49	-2.66	-74.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)C=C1	REAL250004955581	0	34	0.0	-72.48	301.20	1.25	-71.23
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C=C1	REAL250004955582	0	33	0.0	-66.28	305.91	0.76	-65.52
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(Cl)=C1	REAL250004955583	0	33	0.0	-67.34	305.91	0.75	-66.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004955584	0	30	0.0	-74.30	279.61	0.09	-74.21
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004955585	0	39	0.0	-68.37	325.92	1.38	-66.99
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955586	0	30	0.0	-67.41	267.85	-0.46	-67.87
CC1=NN(C)C(C)=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955587	0	39	0.0	-71.18	330.04	-1.03	-72.21
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955588	0	36	0.0	-73.54	309.67	-1.78	-75.32
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1Cl	REAL250004955589	0	33	0.0	-69.44	301.86	0.61	-68.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(F)F	REAL250004955590	0	31	0.0	-75.30	282.48	-0.48	-75.78
[NH3+]CCS(=O)(=O)[N-]C(=O)CSC1=CC=C(F)C=C1	REAL250004955591	0	31	0.0	-67.94	292.70	-0.02	-67.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004955592	0	34	0.0	-72.39	296.18	0.31	-72.08
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004955593	0	33	0.0	-69.47	300.90	0.11	-69.36
CNC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CN(C)N=C1	REAL250004955595	0	35	0.0	-73.69	306.95	-4.93	-78.62
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955597	0	37	0.0	-68.66	299.00	-3.82	-72.48
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955598	0	33	0.0	-72.14	292.41	-5.55	-77.69
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CSC=N1	REAL250004955599	0	28	0.0	-73.90	267.75	-6.60	-80.50
COC1=CC=CC(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955603	0	36	0.0	-68.14	309.61	-4.23	-72.37
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1F	REAL250004955604	0	32	0.0	-66.76	291.51	-3.37	-70.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004955606	0	33	0.0	-71.25	284.81	-2.27	-73.52
NC1=C(Cl)C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004955609	0	32	0.0	-70.00	294.76	-2.20	-72.20
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955612	0	32	0.0	-68.98	279.48	-2.60	-71.58
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004955614	0	33	0.0	-75.37	285.38	-1.97	-77.34
NCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=N1	REAL250004955616	1	31	0.0	-71.00	278.09	-5.36	-76.36
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1(C(F)(F)F)CC1	REAL250004955617	0	32	0.0	-70.37	282.92	-4.34	-74.71
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004955620	0	33	0.0	-73.15	283.32	-2.02	-75.17
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004955621	0	31	0.0	-75.37	276.36	-4.32	-79.69
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955622	0	32	0.0	-74.12	280.39	-2.36	-76.48
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955623	0	37	0.0	-65.82	304.65	-3.67	-69.49
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955625	0	30	0.0	-70.92	287.62	-2.58	-73.50
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955626	0	36	0.0	-69.47	312.72	-1.51	-70.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=CC=CC=C21	REAL250004955627	0	35	0.0	-72.23	304.42	-2.23	-74.46
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CN=C21	REAL250004955628	0	35	0.0	-76.74	307.79	-0.04	-76.78
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004955629	0	32	0.0	-70.28	290.73	0.28	-70.00
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2NC1=O	REAL250004955630	0	33	0.0	-75.67	295.12	-1.76	-77.43
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC(=O)C2)C=C1	REAL250004955631	0	36	0.0	-75.14	313.86	0.54	-74.60
COC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955632	0	31	0.0	-73.24	290.61	-0.17	-73.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)C1CC1	REAL250004955636	0	40	0.0	-67.86	329.11	2.69	-65.17
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004955637	0	37	0.0	-68.13	295.36	0.28	-67.85
CC(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])N1CCCC1=O	REAL250004955638	0	40	0.0	-79.63	322.88	0.69	-78.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004955639	0	30	0.0	-73.66	282.91	-2.10	-75.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)N1	REAL250004955640	0	35	0.0	-72.90	309.93	0.00	-72.90
CC(C)CC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955641	0	35	0.0	-72.74	314.18	-1.39	-74.13
CC(C)CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955642	0	35	0.0	-70.26	313.19	-1.35	-71.61
CC(C)OCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955643	0	36	0.0	-70.35	305.06	-2.00	-72.35
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955644	0	30	0.0	-70.05	277.31	-6.09	-76.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004955645	0	32	0.0	-69.93	279.60	-1.59	-71.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004955646	0	30	0.0	-76.52	273.51	-0.91	-77.43
CN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C1CC1	REAL250004955647	0	34	0.0	-71.22	293.39	-1.63	-72.85
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955648	0	37	0.0	-73.94	322.24	0.47	-73.47
[NH3+]CCS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004955649	0	37	0.0	-72.04	323.75	0.50	-71.54
CN1N=C(C2CC2)N=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955650	0	36	0.0	-74.76	317.22	-1.09	-75.85
C=CCOCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955651	0	34	0.0	-70.44	297.70	-2.17	-72.61
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004955652	0	36	0.0	-71.33	314.03	-1.95	-73.28
CC1CCC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004955653	0	37	0.0	-69.83	307.14	-1.72	-71.55
CCCCCCCCC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955654	0	47	0.0	-68.89	375.41	2.42	-66.47
CC(=O)N(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955655	0	37	0.0	-71.80	314.20	-0.60	-72.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004955656	0	34	0.0	-72.47	294.59	0.96	-71.51
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955657	0	37	0.0	-68.51	299.10	-0.13	-68.64
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955658	0	41	0.0	-63.37	298.70	0.12	-63.25
C=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955659	0	37	0.0	-67.04	317.11	1.23	-65.81
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955660	0	39	0.0	-68.97	326.93	-1.36	-70.33
CC(C)C1CCC(C)CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955661	0	45	0.0	-62.00	319.26	1.19	-60.81
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955662	0	36	0.0	-70.06	301.81	0.49	-69.57
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCC2=CC=CC=C21	REAL250004955663	0	40	0.0	-70.59	331.48	1.98	-68.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004955664	0	43	0.0	-69.24	331.74	1.32	-67.92
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955665	0	38	0.0	-64.09	316.49	-0.82	-64.91
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C2O1	REAL250004955666	0	36	0.0	-75.46	317.93	0.63	-74.83
CCCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955667	0	41	0.0	-67.57	320.59	0.91	-66.66
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955668	0	39	0.0	-72.15	324.00	1.42	-70.73
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004955669	0	39	0.0	-68.26	315.88	0.63	-67.63
CC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955670	0	39	0.0	-68.52	326.91	1.37	-67.15
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N(C)C1=O	REAL250004955671	0	31	0.0	-74.65	277.04	-2.51	-77.16
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCC1	REAL250004955672	0	39	0.0	-71.25	323.43	-0.05	-71.30
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004955673	0	34	0.0	-73.83	294.60	0.95	-72.88
CC(CCCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955674	0	42	0.0	-68.89	349.34	2.31	-66.58
CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004955675	0	36	0.0	-67.40	310.68	0.68	-66.72
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955676	0	33	0.0	-72.13	299.42	-0.07	-72.20
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004955677	0	34	0.0	-74.68	292.37	-2.68	-77.36
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955678	0	39	0.0	-69.72	303.92	-0.12	-69.84
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955679	0	39	0.0	-68.54	321.59	1.18	-67.36
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955680	0	39	0.0	-69.06	303.91	-0.12	-69.18
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004955681	0	30	0.0	-73.28	273.38	-0.33	-73.61
CC1=C2C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC2=CC=C1	REAL250004955682	0	33	0.0	-72.88	295.86	-0.22	-73.10
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955683	0	39	0.0	-69.47	310.53	-2.94	-72.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004955684	0	43	0.0	-66.31	320.57	1.02	-65.29
CC1=CC=C(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC2)C=C1	REAL250004955685	0	40	0.0	-70.39	326.80	2.18	-68.21
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)CC[NH3+])(C1)C2	REAL250004955686	0	40	0.0	-70.95	328.68	0.82	-70.13
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004955687	0	35	0.0	-71.88	283.17	0.07	-71.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004955688	0	31	0.0	-70.04	289.77	0.49	-69.55
CCOCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955689	0	39	0.0	-70.18	327.79	-1.18	-71.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004955690	0	40	0.0	-69.48	314.16	0.65	-68.83
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC2=CC=CC=C21	REAL250004955691	0	37	0.0	-70.41	307.31	1.21	-69.20
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004955692	0	34	0.0	-71.83	306.31	-0.43	-72.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=NC=C12	REAL250004955693	0	32	0.0	-70.65	287.55	-0.71	-71.36
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C12	REAL250004955694	0	33	0.0	-76.74	291.79	-1.78	-78.52
CN(C)C1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955695	0	41	0.0	-69.49	340.72	0.64	-68.85
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)N1	REAL250004955696	0	36	0.0	-82.00	310.34	-2.51	-84.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004955697	0	29	0.0	-70.46	273.28	-1.64	-72.10
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955698	0	37	0.0	-69.72	302.44	-2.14	-71.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004955699	0	30	0.0	-71.44	263.73	-1.25	-72.69
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2)=C1	REAL250004955700	0	33	0.0	-69.97	291.51	-0.60	-70.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004955701	0	31	0.0	-72.05	279.45	-1.92	-73.97
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004955702	0	33	0.0	-74.10	290.82	-2.93	-77.03
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004955703	0	33	0.0	-74.24	280.48	-0.91	-75.15
CN1N=CC2=C1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004955704	0	37	0.0	-69.40	309.85	-1.19	-70.59
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(F)F	REAL250004955705	0	32	0.0	-64.90	270.94	-1.58	-66.48
CN1N=NC2=C1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004955706	0	36	0.0	-68.86	303.90	-2.49	-71.35
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004955707	0	34	0.0	-74.25	279.31	-1.38	-75.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004955708	0	27	0.0	-75.07	263.19	-2.13	-77.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CN=C2)CCCC1	REAL250004955709	0	39	0.0	-68.47	317.68	-0.02	-68.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C(F)=C1	REAL250004955710	0	30	0.0	-76.34	284.77	-0.18	-76.52
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004955711	0	32	0.0	-86.98	281.85	-5.45	-92.43
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004955712	0	30	0.0	-73.40	278.29	-2.09	-75.49
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955713	0	38	0.0	-70.24	320.84	-0.89	-71.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004955714	0	30	0.0	-71.87	272.07	-4.32	-76.19
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004955715	0	33	0.0	-70.29	276.30	-0.92	-71.21
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955716	0	35	0.0	-80.90	304.02	-1.02	-81.92
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955717	0	34	0.0	-80.57	287.57	-5.02	-85.59
[NH3+]CCS(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004955718	0	43	0.0	-66.61	332.50	1.54	-65.07
COC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955719	0	38	0.0	-75.50	327.80	0.01	-75.49
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955720	0	37	0.0	-69.90	312.57	1.06	-68.84
CCCN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955721	0	41	0.0	-73.86	339.73	0.98	-72.88
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955722	0	39	0.0	-75.71	327.09	-3.06	-78.77
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(F)=C1F	REAL250004955723	0	33	0.0	-71.33	300.93	0.33	-71.00
CC1=NN(C)C(C)=C1C(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955724	0	39	0.0	-73.28	319.64	-1.50	-74.78
[NH3+]CCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004955725	0	35	0.0	-76.90	299.42	-2.86	-79.76
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955726	0	35	0.0	-75.49	301.90	-0.06	-75.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CN=N2)=C1	REAL250004955727	0	33	0.0	-85.24	297.80	-1.25	-86.49
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004955728	0	32	0.0	-73.40	285.96	-3.29	-76.69
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955729	0	39	0.0	-69.59	301.95	-0.46	-70.05
CC(=O)NC(CCC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955730	0	42	0.0	-77.92	341.07	-1.18	-79.10
CC(=O)NC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955731	0	37	0.0	-78.30	317.93	-1.64	-79.94
CC1(C)CCCCC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955732	0	42	0.0	-68.16	314.33	0.30	-67.86
CSCCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955733	0	39	0.0	-68.92	338.50	0.80	-68.12
CC(=CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CS1	REAL250004955734	0	31	0.0	-67.83	286.31	-0.25	-68.08
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955735	0	42	0.0	-67.87	321.59	0.57	-67.30
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004955736	0	34	0.0	-66.44	287.49	-0.64	-67.08
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOCC1	REAL250004955737	0	37	0.0	-67.37	295.18	-2.26	-69.63
CC1=CC=C(CCCC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955738	0	36	0.0	-69.85	322.79	0.91	-68.94
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955739	0	30	0.0	-74.78	276.10	-2.13	-76.91
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955740	0	32	0.0	-70.55	295.73	-2.00	-72.55
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2CCC1C2	REAL250004955741	0	37	0.0	-70.58	288.76	-0.40	-70.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(CCC2=CC=CC=C2)CC1	REAL250004955742	0	40	0.0	-71.03	341.86	2.24	-68.79
CCOCCOCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955743	0	37	0.0	-68.95	318.78	-3.28	-72.23
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCCC1	REAL250004955744	0	40	0.0	-72.45	315.59	0.06	-72.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004955745	0	37	0.0	-71.58	320.97	1.69	-69.89
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004955746	0	29	0.0	-67.64	267.48	-4.90	-72.54
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C(C)(C)C	REAL250004955747	0	41	0.0	-62.94	300.21	-0.49	-63.43
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955748	0	33	0.0	-68.36	287.91	-1.07	-69.43
C=CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCCCC1	REAL250004955749	0	40	0.0	-65.18	304.18	0.12	-65.06
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)(C)C	REAL250004955750	0	41	0.0	-66.38	309.63	-0.23	-66.61
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)(F)C1	REAL250004955751	0	30	0.0	-70.94	264.50	-1.59	-72.53
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CS1	REAL250004955752	0	32	0.0	-72.08	288.93	-2.22	-74.30
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=N2)C=C1	REAL250004955753	0	33	0.0	-77.34	298.76	-1.31	-78.65
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955754	0	30	0.0	-72.80	275.53	-4.18	-76.98
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955755	0	33	0.0	-71.68	289.97	-2.07	-73.75
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955756	0	36	0.0	-74.48	308.11	-1.51	-75.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004955757	0	30	0.0	-71.60	274.58	-3.42	-75.02
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955758	0	34	0.0	-74.46	289.77	-1.11	-75.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004955759	0	30	0.0	-70.57	277.00	-2.66	-73.23
CN1C(=O)CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004955760	0	32	0.0	-73.88	290.56	-3.61	-77.49
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CO1	REAL250004955761	0	32	0.0	-71.56	287.62	-4.46	-76.02
CCOCCOCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955762	0	40	0.0	-73.17	340.27	-2.52	-75.69
CCOC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955763	0	40	0.0	-75.44	342.40	-1.51	-76.95
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004955764	0	40	0.0	-71.95	316.44	-0.22	-72.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004955765	0	35	0.0	-68.93	303.81	-0.15	-69.08
CCC(CC1=CC=CC=C1C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955766	0	42	0.0	-67.83	337.36	2.46	-65.37
CC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004955767	0	37	0.0	-72.46	314.06	-1.39	-73.85
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCOC2=CC=CC=C21	REAL250004955768	0	38	0.0	-71.30	309.69	0.13	-71.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004955769	0	37	0.0	-67.54	313.31	0.45	-67.09
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955770	0	36	0.0	-70.59	306.42	-0.31	-70.90
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004955771	0	30	0.0	-69.50	272.92	-1.07	-70.57
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CC1(Cl)Cl	REAL250004955772	0	30	0.0	-67.84	292.32	-0.21	-68.05
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004955773	0	35	0.0	-73.99	304.15	-0.78	-74.77
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955774	0	40	0.0	-71.27	334.11	2.00	-69.27
COC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955775	0	38	0.0	-71.27	325.19	0.10	-71.17
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004955776	0	33	0.0	-70.35	300.64	-2.77	-73.12
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955777	0	37	0.0	-71.15	317.11	1.47	-69.68
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955778	0	37	0.0	-70.62	313.52	1.32	-69.30
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955779	0	33	0.0	-76.31	285.64	-1.75	-78.06
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955780	0	35	0.0	-68.69	284.12	-2.34	-71.03
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])[C@H]1C1=CC=CC=C1	REAL250004955781	0	40	0.0	-69.81	328.60	1.72	-68.09
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=CC=C1F	REAL250004955782	0	30	0.0	-75.18	282.09	-0.23	-75.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004955783	0	33	0.0	-70.92	290.25	-2.96	-73.88
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004955784	0	27	0.0	-77.60	264.39	-1.40	-79.00
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C(F)F)=C1	REAL250004955785	0	30	0.0	-72.31	284.56	-0.19	-72.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1F	REAL250004955786	0	30	0.0	-78.30	280.20	-0.26	-78.56
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCCO1	REAL250004955787	0	40	0.0	-70.09	312.79	-0.58	-70.67
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004955788	0	34	0.0	-73.61	289.89	-0.67	-74.28
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=NC=C1	REAL250004955789	0	37	0.0	-69.85	315.97	-2.12	-71.97
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004955790	0	38	0.0	-72.11	317.74	-0.76	-72.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CC=NC=C21	REAL250004955791	0	32	0.0	-70.31	288.29	-0.69	-71.00
CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1(F)Cl	REAL250004955792	0	30	0.0	-63.21	278.29	-1.03	-64.24
CSC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CO1	REAL250004955793	0	28	0.0	-74.12	272.59	-2.03	-76.15
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955794	0	39	0.0	-69.85	317.68	0.40	-69.45
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955795	0	32	0.0	-82.42	292.90	-5.23	-87.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004955796	0	32	0.0	-72.93	281.39	-1.85	-74.78
CC1=CC=C2C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CNC2=C1	REAL250004955797	0	37	0.0	-73.28	321.07	0.15	-73.13
CC1CCCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955798	0	39	0.0	-67.75	301.42	0.07	-67.68
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCCC1	REAL250004955799	0	42	0.0	-67.19	322.47	0.79	-66.40
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955800	0	32	0.0	-70.78	291.99	-2.04	-72.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004955801	0	30	0.0	-73.95	277.65	-2.79	-76.74
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN12	REAL250004955802	0	32	0.0	-69.99	288.26	-0.03	-70.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004955803	0	29	0.0	-69.32	266.40	0.14	-69.18
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955804	0	28	0.0	-72.78	274.34	-5.34	-78.12
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=C2)C=C1	REAL250004955805	0	33	0.0	-74.61	296.17	1.82	-72.79
CC1=C(C)C=C2OC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=C1	REAL250004955806	0	36	0.0	-72.40	313.86	0.36	-72.04
[NH3+]CCS(=O)(=O)[N-]C(=O)C12C3C(=O)C4C1C1CC4C3C12	REAL250004955807	0	36	0.0	-71.80	297.96	-0.14	-71.94
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)(C)C	REAL250004955808	0	39	0.0	-66.41	312.10	-2.53	-68.94
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CO1	REAL250004955809	0	33	0.0	-67.16	286.60	-1.10	-68.26
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC(=O)NC2=C1	REAL250004955810	0	33	0.0	-69.31	299.57	-3.06	-72.37
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCO1	REAL250004955811	0	37	0.0	-68.20	297.78	-1.95	-70.15
CC1(Br)CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955812	0	27	0.0	-68.22	256.03	-1.55	-69.77
CC1(C)COC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955813	0	40	0.0	-69.47	326.41	-1.30	-70.77
COCCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004955814	0	37	0.0	-69.17	304.56	-2.16	-71.33
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004955815	0	34	0.0	-70.77	304.14	-1.20	-71.97
CSC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004955816	0	31	0.0	-69.47	291.33	-0.09	-69.56
CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCS(=O)(=O)N1	REAL250004955817	0	35	0.0	-75.50	299.03	-6.49	-81.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004955818	0	40	0.0	-69.15	315.76	1.06	-68.09
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)(F)F	REAL250004955819	0	35	0.0	-66.29	289.29	-0.97	-67.26
[NH3+]CCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004955820	0	33	0.0	-74.66	297.09	-2.07	-76.73
CN1N=NC2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C21	REAL250004955821	0	32	0.0	-70.87	288.43	-2.56	-73.43
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004955822	0	40	0.0	-69.57	324.03	1.37	-68.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004955823	0	30	0.0	-76.84	279.93	-0.85	-77.69
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCC1	REAL250004955824	0	37	0.0	-72.51	296.56	-0.54	-73.05
COCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955825	0	33	0.0	-71.15	304.16	-3.76	-74.91
C=CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCOCC1	REAL250004955826	0	38	0.0	-67.60	302.42	-1.49	-69.09
COC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)O1	REAL250004955827	0	33	0.0	-67.74	302.64	-1.68	-69.42
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1CC(C)C	REAL250004955828	0	39	0.0	-70.90	320.14	-1.09	-71.99
COCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955829	0	34	0.0	-70.45	305.00	-3.53	-73.98
CC1CCN2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C1	REAL250004955830	0	37	0.0	-72.51	309.63	-1.24	-73.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004955831	0	37	0.0	-71.89	306.39	1.29	-70.60
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004955832	0	35	0.0	-73.18	302.25	-0.57	-73.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004955833	0	27	0.0	-76.17	264.38	-1.29	-77.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004955834	0	27	0.0	-76.05	264.35	-1.34	-77.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004955835	0	27	0.0	-70.46	262.44	-2.16	-72.62
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955836	0	33	0.0	-69.57	298.28	-0.10	-69.67
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(F)(F)F	REAL250004955837	0	32	0.0	-61.36	275.91	-1.51	-62.87
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955838	0	34	0.0	-72.12	283.69	-3.05	-75.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004955839	0	40	0.0	-68.78	320.63	1.05	-67.73
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004955840	0	31	0.0	-67.83	289.78	0.50	-67.33
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C2CC2)=N1	REAL250004955841	0	35	0.0	-67.95	304.37	-0.93	-68.88
CC1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)N1C	REAL250004955842	0	33	0.0	-82.15	297.41	-2.24	-84.39
COC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C12	REAL250004955843	0	34	0.0	-79.10	298.40	-1.03	-80.13
COC1=CN2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C=C1	REAL250004955844	0	34	0.0	-73.36	301.67	-2.24	-75.60
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCC1	REAL250004955845	0	42	0.0	-67.51	318.35	0.63	-66.88
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C(C)(C)C)=N1	REAL250004955846	0	39	0.0	-70.63	318.96	-1.17	-71.80
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1F	REAL250004955847	0	30	0.0	-74.29	284.09	-0.17	-74.46
CCOCCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCC1	REAL250004955848	0	43	0.0	-69.38	340.05	0.14	-69.24
CN1N=CC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C21	REAL250004955849	0	32	0.0	-70.05	289.87	-2.01	-72.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004955850	0	27	0.0	-70.73	262.39	-3.32	-74.05
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955851	0	36	0.0	-70.70	308.18	-1.01	-71.71
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C=NN(C)C2=N1	REAL250004955852	0	35	0.0	-73.33	308.95	-1.52	-74.85
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004955853	0	35	0.0	-69.52	281.05	-0.29	-69.81
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955854	0	33	0.0	-77.25	291.34	-1.94	-79.19
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004955855	0	34	0.0	-71.15	286.53	-0.27	-71.42
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955856	0	33	0.0	-70.78	287.55	-1.12	-71.90
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955857	0	33	0.0	-71.91	287.51	-1.13	-73.04
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955858	0	33	0.0	-72.80	289.18	-0.07	-72.87
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955859	0	34	0.0	-73.99	300.81	-3.51	-77.50
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955860	0	33	0.0	-71.25	295.48	-3.24	-74.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004955861	0	31	0.0	-79.03	273.20	-1.75	-80.78
CN1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C21	REAL250004955862	0	39	0.0	-71.41	313.53	-0.32	-71.73
N#CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCOCC1	REAL250004955863	0	35	0.0	-71.32	292.03	-2.98	-74.30
[NH3+]CCS(=O)(=O)[N-]C(=O)CC12CCCCC1C2(F)F	REAL250004955864	0	37	0.0	-63.80	305.38	0.19	-63.61
CN1C=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC1=O	REAL250004955865	0	29	0.0	-80.84	266.52	-2.75	-83.59
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004955866	0	31	0.0	-74.69	283.22	-1.93	-76.62
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004955867	0	43	0.0	-68.65	337.56	1.60	-67.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004955868	0	31	0.0	-65.56	280.03	-0.72	-66.28
CC1=C(C)N2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C=C1	REAL250004955869	0	36	0.0	-77.17	311.31	-0.34	-77.51
CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCNC1=O	REAL250004955870	0	34	0.0	-66.70	278.74	-4.15	-70.85
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCNC1=O	REAL250004955871	0	40	0.0	-74.14	319.54	-3.62	-77.76
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955872	0	34	0.0	-74.00	278.22	-1.42	-75.42
CSC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)O1	REAL250004955873	0	31	0.0	-69.73	292.16	-1.24	-70.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004955874	0	28	0.0	-70.43	267.97	-0.98	-71.41
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955875	0	34	0.0	-71.25	299.11	0.62	-70.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004955876	0	31	0.0	-71.36	277.71	-0.05	-71.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004955877	0	31	0.0	-74.95	283.22	-0.01	-74.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004955878	0	31	0.0	-73.35	291.96	0.38	-72.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004955879	0	31	0.0	-71.04	284.12	0.01	-71.03
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955880	0	35	0.0	-72.87	307.18	-0.76	-73.63
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955881	0	35	0.0	-70.17	296.76	-1.44	-71.61
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955882	0	35	0.0	-73.34	313.14	-1.77	-75.11
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=C1	REAL250004955883	0	34	0.0	-82.98	303.73	0.04	-82.94
CC1CC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C2O1	REAL250004955884	0	35	0.0	-72.37	302.27	-0.55	-72.92
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955885	0	39	0.0	-69.43	327.60	1.39	-68.04
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955886	0	32	0.0	-73.35	294.19	-2.30	-75.65
CCSC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955887	0	33	0.0	-68.47	304.58	-0.84	-69.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004955888	0	35	0.0	-71.03	292.99	-0.25	-71.28
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955889	0	40	0.0	-73.01	324.94	0.04	-72.97
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1F	REAL250004955890	0	36	0.0	-70.94	307.66	0.67	-70.27
CCOC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955891	0	34	0.0	-74.94	302.65	0.28	-74.66
CC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCO1	REAL250004955892	0	34	0.0	-69.90	282.17	-2.65	-72.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004955893	0	31	0.0	-69.25	284.11	0.01	-69.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004955894	0	31	0.0	-68.89	294.43	0.47	-68.42
CN(C)C1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955895	0	39	0.0	-72.89	328.54	0.34	-72.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCOC2=C1	REAL250004955896	0	34	0.0	-71.85	303.74	-1.37	-73.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004955897	0	30	0.0	-70.73	272.59	-1.82	-72.55
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955898	0	34	0.0	-71.47	295.25	0.48	-70.99
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955899	0	34	0.0	-71.35	299.11	0.61	-70.74
CC1=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C	REAL250004955900	0	34	0.0	-73.80	299.52	-1.78	-75.58
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC2=CC=CC=C2O1	REAL250004955901	0	34	0.0	-71.17	307.93	0.53	-70.64
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCCC2=C1	REAL250004955902	0	36	0.0	-71.59	313.59	-0.18	-71.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004955903	0	38	0.0	-65.51	293.13	-1.67	-67.18
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004955904	0	29	0.0	-75.23	275.81	-1.70	-76.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004955905	0	33	0.0	-71.82	275.16	-0.93	-72.75
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004955906	0	37	0.0	-73.45	311.51	-1.17	-74.62
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC(C(F)F)=C1	REAL250004955907	0	30	0.0	-69.12	280.77	-1.49	-70.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004955908	0	31	0.0	-70.40	294.44	0.46	-69.94
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955909	0	35	0.0	-71.40	307.12	-0.74	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(F)=C1	REAL250004955910	0	31	0.0	-69.72	290.40	0.07	-69.65
CCOC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955911	0	38	0.0	-76.07	327.92	0.24	-75.83
CCOC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955912	0	38	0.0	-73.01	329.04	0.17	-72.84
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004955913	0	37	0.0	-68.47	288.36	-0.17	-68.64
COC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955914	0	35	0.0	-75.98	306.06	-0.68	-76.66
CC1=CC(C)=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955915	0	40	0.0	-71.73	333.59	1.67	-70.06
CN1C=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004955916	0	34	0.0	-79.86	296.91	0.57	-79.29
COC1=CC=CC=C1C(C)=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955917	0	38	0.0	-72.33	326.75	0.05	-72.28
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955918	0	39	0.0	-66.35	327.30	-3.00	-69.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=C1	REAL250004955919	0	38	0.0	-69.70	319.14	-1.23	-70.93
CC1CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC(C)(C)C1	REAL250004955920	0	45	0.0	-67.51	342.43	1.17	-66.34
CCSC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955921	0	36	0.0	-70.25	304.99	-0.21	-70.46
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004955922	0	36	0.0	-74.13	312.40	-1.61	-75.74
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955923	0	38	0.0	-67.20	302.87	-0.29	-67.49
[NH3+]CCS(=O)(=O)[N-]C(=O)CSCC1CCCCO1	REAL250004955924	0	38	0.0	-72.41	327.00	-1.06	-73.47
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004955925	0	34	0.0	-70.10	290.09	0.50	-69.60
CN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C(F)F	REAL250004955926	0	30	0.0	-70.73	272.25	-2.87	-73.60
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955927	0	44	0.0	-67.31	350.22	1.55	-65.76
CC(C)C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955928	0	42	0.0	-68.85	340.25	1.71	-67.14
CCN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955929	0	41	0.0	-71.06	337.39	-0.74	-71.80
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955930	0	39	0.0	-67.76	322.99	1.29	-66.47
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)N1CC1CC1	REAL250004955931	0	41	0.0	-74.94	342.82	1.75	-73.19
C[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955932	0	33	0.0	-69.51	284.71	-0.04	-69.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CC=C2)=N1	REAL250004955933	0	33	0.0	-72.42	303.84	-2.87	-75.29
CCOCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955934	0	37	0.0	-70.55	326.86	-2.57	-73.12
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004955935	0	35	0.0	-71.17	305.51	-0.76	-71.93
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCOC1	REAL250004955936	0	34	0.0	-70.27	276.00	-2.90	-73.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC2CCC2)=C1	REAL250004955938	0	37	0.0	-73.04	320.86	-1.93	-74.97
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004955939	0	37	0.0	-68.02	301.02	-1.96	-69.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004955940	0	37	0.0	-70.56	304.11	0.50	-70.06
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955941	0	39	0.0	-66.03	297.93	-0.04	-66.07
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955942	0	29	0.0	-72.77	274.49	-3.72	-76.49
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955943	0	31	0.0	-73.63	281.41	-2.21	-75.84
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955944	0	37	0.0	-70.92	320.59	1.39	-69.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)S1	REAL250004955945	0	28	0.0	-68.38	284.97	-0.35	-68.73
CC1=CC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=C1	REAL250004955946	0	37	0.0	-71.44	320.51	1.27	-70.17
CC1=CC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004955947	0	34	0.0	-69.33	304.39	0.65	-68.68
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004955948	0	30	0.0	-68.45	279.01	-1.76	-70.21
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955949	0	33	0.0	-70.21	299.24	-4.61	-74.82
CN(C)C(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955950	0	37	0.0	-77.23	316.06	-1.30	-78.53
CN(C)C(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955951	0	37	0.0	-84.17	317.56	-1.30	-85.47
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955952	0	36	0.0	-79.21	310.36	-3.61	-82.82
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955953	0	39	0.0	-79.34	331.86	-2.84	-82.18
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955954	0	39	0.0	-79.30	330.99	-2.81	-82.11
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)S1	REAL250004955955	0	32	0.0	-72.95	291.18	-2.01	-74.96
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955956	0	36	0.0	-69.70	306.12	0.62	-69.08
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004955957	0	36	0.0	-67.96	306.79	0.41	-67.55
CN1C=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004955958	0	30	0.0	-81.95	268.36	-2.01	-83.96
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1CC2=CC=CC=C2C1=O	REAL250004955959	0	35	0.0	-79.74	311.59	-0.76	-80.50
CC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955960	0	39	0.0	-70.27	321.81	1.03	-69.24
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955961	0	38	0.0	-67.62	295.97	-0.60	-68.22
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1OCCC2=CC=CC=C21	REAL250004955962	0	38	0.0	-72.56	316.30	0.28	-72.28
CO[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955963	0	34	0.0	-74.62	299.92	-0.51	-75.13
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955964	0	34	0.0	-81.38	290.08	-2.75	-84.13
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955965	0	36	0.0	-66.83	295.34	-3.23	-70.06
CN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C21	REAL250004955966	0	33	0.0	-78.89	295.13	-1.31	-80.20
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955967	0	39	0.0	-77.89	319.21	-1.89	-79.78
C[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955968	0	33	0.0	-69.53	284.69	-0.05	-69.58
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955969	0	39	0.0	-77.90	319.23	-1.91	-79.81
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955970	0	39	0.0	-69.01	309.00	0.26	-68.75
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955971	0	30	0.0	-67.27	267.82	-0.46	-67.73
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CO1	REAL250004955972	0	32	0.0	-72.40	282.13	-4.54	-76.94
CC(C)(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955973	0	39	0.0	-68.80	320.77	1.04	-67.76
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCSCC1	REAL250004955974	0	32	0.0	-63.90	283.44	-1.51	-65.41
COC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(F)(F)F	REAL250004955975	0	30	0.0	-65.16	275.77	-2.71	-67.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004955976	0	34	0.0	-71.14	302.62	-1.02	-72.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=COC=C2)=C1	REAL250004955977	0	34	0.0	-74.81	304.33	0.45	-74.36
CCC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCO1	REAL250004955978	0	37	0.0	-69.67	302.95	-1.82	-71.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004955979	0	35	0.0	-85.97	304.97	-2.68	-88.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2NC=CC2=C1	REAL250004955980	0	35	0.0	-74.92	309.03	-0.01	-74.93
COC1=CC=C(C)C=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955981	0	38	0.0	-75.83	327.46	-0.02	-75.85
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955982	0	31	0.0	-70.46	280.36	-2.40	-72.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)N=C1	REAL250004955983	0	30	0.0	-68.64	289.45	-1.39	-70.03
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955984	0	33	0.0	-70.54	299.61	-5.33	-75.87
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955985	0	30	0.0	-69.78	270.84	-1.83	-71.61
COC(=O)NCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955986	0	34	0.0	-69.32	300.90	-5.02	-74.34
COC(=O)NCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955987	0	31	0.0	-72.64	279.40	-5.83	-78.47
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955988	0	37	0.0	-75.17	320.81	-2.43	-77.60
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955989	0	38	0.0	-68.28	306.00	-0.31	-68.59
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=N1	REAL250004955990	0	32	0.0	-74.56	291.33	-2.07	-76.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004955991	0	30	0.0	-78.80	279.55	-0.22	-79.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC(=O)N2	REAL250004955992	0	33	0.0	-77.21	294.06	-2.81	-80.02
CC(=O)NC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955993	0	37	0.0	-73.03	323.60	-1.65	-74.68
CC(C)OC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955994	0	37	0.0	-77.53	312.52	0.77	-76.76
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004955995	0	37	0.0	-69.35	303.78	-1.63	-70.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004955996	0	35	0.0	-71.18	295.82	-2.04	-73.22
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955997	0	39	0.0	-67.91	321.27	1.98	-65.93
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955998	0	40	0.0	-73.35	322.06	0.03	-73.32
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955999	0	33	0.0	-76.77	289.26	-2.13	-78.90
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=N1	REAL250004956000	0	34	0.0	-73.04	295.64	-1.32	-74.36
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004956001	0	37	0.0	-72.77	316.71	-0.17	-72.94
CC1CCCC(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956002	0	40	0.0	-73.06	323.01	0.04	-73.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=N2)N=C1	REAL250004956003	0	33	0.0	-75.76	302.85	-0.72	-76.48
CC1=NOC(COCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956004	0	32	0.0	-76.22	293.83	-4.69	-80.91
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956005	0	40	0.0	-72.84	321.96	0.08	-72.76
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004956006	0	35	0.0	-73.52	295.44	-3.06	-76.58
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)N(C)C1=O	REAL250004956007	0	33	0.0	-69.99	293.16	-2.63	-72.62
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956008	0	37	0.0	-73.10	307.99	-0.57	-73.67
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956009	0	42	0.0	-68.73	326.72	0.90	-67.83
CCC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956010	0	45	0.0	-68.03	343.00	2.16	-65.87
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956011	0	39	0.0	-69.12	310.29	0.33	-68.79
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956012	0	42	0.0	-67.49	326.14	1.64	-65.85
CCCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956013	0	45	0.0	-68.24	348.01	2.37	-65.87
CC1=NC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956014	0	32	0.0	-70.16	295.43	-2.03	-72.19
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956015	0	36	0.0	-70.78	312.70	-1.42	-72.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004956016	0	34	0.0	-70.40	295.32	1.33	-69.07
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956017	0	39	0.0	-67.36	320.05	1.18	-66.18
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004956018	0	37	0.0	-69.48	301.10	-1.97	-71.45
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C(C)C)=N1	REAL250004956019	0	37	0.0	-66.62	312.57	-1.13	-67.75
COC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(C)=C1	REAL250004956020	0	31	0.0	-78.73	286.61	-1.23	-79.96
CCC(CC)N1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956021	0	39	0.0	-76.30	326.38	-0.78	-77.08
CCC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956022	0	33	0.0	-71.11	309.11	-1.85	-72.96
CCCCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956023	0	44	0.0	-67.34	342.48	1.69	-65.65
COCCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956024	0	37	0.0	-72.85	326.50	-2.75	-75.60
COCCCOCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956025	0	37	0.0	-67.83	318.47	-3.64	-71.47
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956026	0	39	0.0	-73.42	333.90	-0.86	-74.28
CCC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956027	0	42	0.0	-69.82	343.29	1.78	-68.04
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956028	0	31	0.0	-70.67	289.05	-1.42	-72.09
[NH3+]CCS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004956029	0	31	0.0	-73.32	297.60	-4.08	-77.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004956030	0	27	0.0	-72.89	264.13	-2.86	-75.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004956031	0	37	0.0	-76.61	300.41	-0.41	-77.02
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956032	0	30	0.0	-70.89	284.99	-2.08	-72.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004956033	0	37	0.0	-70.34	323.85	1.63	-68.71
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956034	0	34	0.0	-70.24	302.09	-1.53	-71.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2)C=C1	REAL250004956035	0	38	0.0	-70.79	326.89	2.05	-68.74
CC1=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])SC=N1	REAL250004956036	0	30	0.0	-70.89	282.51	-2.27	-73.16
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL250004956037	0	40	0.0	-69.60	327.45	1.77	-67.83
COC(=O)C1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956038	0	33	0.0	-68.93	302.62	-1.84	-70.77
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=NC=C1	REAL250004956039	0	35	0.0	-67.14	297.93	-1.11	-68.25
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCNC(=O)C1	REAL250004956040	0	34	0.0	-75.53	283.31	-4.68	-80.21
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004956041	0	29	0.0	-72.36	278.17	-2.40	-74.76
CC1=C(C)C2=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2N1	REAL250004956042	0	37	0.0	-73.74	315.90	0.20	-73.54
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004956043	0	37	0.0	-72.35	304.24	-0.66	-73.01
[NH3+]CCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004956044	0	30	0.0	-65.76	282.87	-3.05	-68.81
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956045	0	36	0.0	-72.57	304.17	-1.14	-73.71
[NH3+]CCS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004956046	0	38	0.0	-69.66	320.37	-3.06	-72.72
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004956047	0	32	0.0	-68.07	284.06	-1.53	-69.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004956048	0	30	0.0	-70.91	284.66	-1.68	-72.59
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004956049	0	34	0.0	-72.74	288.39	-3.57	-76.31
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956050	0	29	0.0	-81.31	279.21	-1.78	-83.09
COC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004956051	0	28	0.0	-78.09	264.79	-2.02	-80.11
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCC2=CC=CC=C21	REAL250004956052	0	40	0.0	-68.47	322.06	1.63	-66.84
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004956053	0	29	0.0	-81.85	273.07	-5.21	-87.06
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2C1	REAL250004956054	0	40	0.0	-69.67	325.92	1.81	-67.86
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956055	0	30	0.0	-78.48	268.75	-2.65	-81.13
CCCCCCOCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956056	0	39	0.0	-71.99	328.34	-0.18	-72.17
CC1=C2NC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=C1	REAL250004956057	0	37	0.0	-73.51	320.92	0.14	-73.37
CC(C)CCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956058	0	41	0.0	-68.05	332.83	0.85	-67.20
CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956059	0	39	0.0	-69.67	324.96	1.38	-68.29
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004956060	0	24	0.0	-71.54	250.31	-1.72	-73.26
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956061	0	31	0.0	-71.81	274.86	-0.97	-72.78
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956062	0	41	0.0	-67.05	328.72	0.77	-66.28
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CC=C21	REAL250004956063	0	36	0.0	-69.92	307.21	0.17	-69.75
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(N)=N1	REAL250004956064	0	30	0.0	-66.76	267.14	-4.11	-70.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCCC2)=N1	REAL250004956065	0	37	0.0	-70.73	315.17	-3.25	-73.98
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956066	0	29	0.0	-68.85	268.27	-6.43	-75.28
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1Cl	REAL250004956067	0	31	0.0	-70.06	290.89	-1.30	-71.36
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956068	0	27	0.0	-70.35	259.36	-2.50	-72.85
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NC=N1	REAL250004956069	0	29	0.0	-70.07	268.56	-4.79	-74.86
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004956070	0	35	0.0	-74.94	302.47	0.06	-74.88
CC(C)(C)N1N=NC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956071	0	37	0.0	-75.91	321.14	-2.98	-78.89
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004956072	0	29	0.0	-72.64	274.62	-1.31	-73.95
CC1=NC=C([N+](=O)[O-])N1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956073	0	32	0.0	-72.09	295.25	-0.26	-72.35
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956074	0	27	0.0	-76.10	264.37	-2.99	-79.09
CCN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956075	0	32	0.0	-82.68	294.36	-1.23	-83.91
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956076	0	30	0.0	-70.99	281.17	-1.64	-72.63
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956077	0	35	0.0	-75.90	308.44	0.14	-75.76
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004956078	0	37	0.0	-69.93	314.04	-0.77	-70.70
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956079	0	36	0.0	-68.59	311.52	-1.22	-69.81
CC1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C(F)F)=C1	REAL250004956080	0	33	0.0	-76.03	303.76	-1.86	-77.89
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956081	0	33	0.0	-72.80	286.05	-1.38	-74.18
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CSC2=C1	REAL250004956082	0	33	0.0	-74.04	301.02	0.75	-73.29
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004956083	0	27	0.0	-70.78	255.53	-2.55	-73.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004956084	0	26	0.0	-64.34	262.99	-2.50	-66.84
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956085	0	30	0.0	-71.04	275.31	-0.80	-71.84
CN1N=C2CCCCC2=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956086	0	37	0.0	-72.72	305.58	-0.60	-73.32
N#CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCCCC1	REAL250004956087	0	37	0.0	-73.16	300.47	-0.65	-73.81
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956088	0	33	0.0	-72.57	287.64	-1.38	-73.95
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956089	0	33	0.0	-71.61	301.40	0.14	-71.47
CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C2CC2)=N1	REAL250004956090	0	37	0.0	-75.85	320.97	-0.45	-76.30
CC1=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C	REAL250004956091	0	36	0.0	-70.97	309.45	-1.57	-72.54
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956092	0	36	0.0	-69.64	301.87	0.47	-69.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004956093	0	40	0.0	-69.96	316.50	0.77	-69.19
CC1=CC=C2OC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=C1	REAL250004956094	0	36	0.0	-73.22	317.09	0.46	-72.76
CC1(C2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C2)CC1	REAL250004956095	0	37	0.0	-72.26	311.85	1.34	-70.92
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004956096	0	30	0.0	-75.40	277.35	-3.75	-79.15
CC1=CC([N+](=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956097	0	31	0.0	-72.53	291.38	-1.76	-74.29
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004956098	0	31	0.0	-69.03	278.34	-1.74	-70.77
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956099	0	36	0.0	-77.03	311.86	-1.10	-78.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004956100	0	37	0.0	-75.66	312.02	-0.84	-76.50
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956101	0	36	0.0	-72.87	305.86	-0.60	-73.47
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004956102	0	37	0.0	-73.30	309.54	-0.05	-73.35
COC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004956103	0	33	0.0	-73.93	304.77	-2.44	-76.37
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956104	0	33	0.0	-68.03	289.44	-2.22	-70.25
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956105	0	34	0.0	-72.31	296.19	-0.90	-73.21
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004956106	0	30	0.0	-72.28	276.63	-0.38	-72.66
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(Cl)=N1	REAL250004956107	0	30	0.0	-70.32	285.17	-4.04	-74.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004956108	0	30	0.0	-76.35	272.46	-1.98	-78.33
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCCC2=C1	REAL250004956109	0	38	0.0	-71.00	321.49	0.06	-70.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCCC2	REAL250004956110	0	40	0.0	-72.84	316.68	1.55	-71.29
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004956111	0	24	0.0	-71.96	250.28	-1.79	-73.75
CC1=NN(CC(F)F)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956112	0	33	0.0	-73.27	302.43	-1.74	-75.01
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956113	0	33	0.0	-74.54	289.42	-2.16	-76.70
CN1CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004956114	0	34	0.0	-81.27	287.16	-1.71	-82.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=N1	REAL250004956115	0	33	0.0	-81.80	300.09	0.40	-81.40
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956116	0	29	0.0	-64.80	263.04	-2.37	-67.17
CC(C)(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956117	0	42	0.0	-72.30	341.92	1.88	-70.42
CCC(C)(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956118	0	42	0.0	-66.85	322.73	1.37	-65.48
CC(C)(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956119	0	42	0.0	-67.11	329.21	1.56	-65.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CO2)=C1	REAL250004956120	0	33	0.0	-75.52	302.32	-1.16	-76.68
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956121	0	37	0.0	-73.11	317.98	-0.05	-73.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004956122	0	34	0.0	-68.97	294.11	0.61	-68.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004956123	0	31	0.0	-72.63	281.23	-0.83	-73.46
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(Cl)S1	REAL250004956124	0	30	0.0	-67.10	293.71	-0.22	-67.32
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C2C=C1	REAL250004956125	0	33	0.0	-77.09	295.52	-0.18	-77.27
CN1CCOC2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C21	REAL250004956126	0	37	0.0	-73.59	310.48	-2.56	-76.15
CC1CCN2C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C2C1	REAL250004956127	0	37	0.0	-76.87	311.79	-0.54	-77.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004956128	0	28	0.0	-69.28	269.66	-2.35	-71.63
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004956129	0	31	0.0	-69.72	286.44	-0.25	-69.97
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956130	0	33	0.0	-69.28	284.85	-2.98	-72.26
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CN=CC=C21	REAL250004956131	0	35	0.0	-71.79	305.58	-0.20	-71.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004956132	0	32	0.0	-76.75	281.90	-3.51	-80.26
NC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956133	0	33	0.0	-70.20	299.59	-5.51	-75.71
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956134	0	39	0.0	-70.15	304.09	-0.01	-70.16
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004956135	0	30	0.0	-75.36	278.43	-3.49	-78.85
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004956136	0	35	0.0	-67.46	271.38	-0.65	-68.11
CC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)O1	REAL250004956137	0	34	0.0	-67.23	279.99	-2.81	-70.04
COC(=O)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956138	0	29	0.0	-72.01	288.42	-3.54	-75.55
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004956139	0	35	0.0	-70.46	284.85	-2.46	-72.92
CC1(C)COC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956140	0	37	0.0	-72.79	304.51	-1.44	-74.23
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCC1	REAL250004956141	0	41	0.0	-71.87	320.19	0.12	-71.75
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004956142	0	38	0.0	-71.65	312.89	-1.28	-72.93
CCOC1COCCC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956143	0	41	0.0	-67.90	332.19	-2.67	-70.57
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1CCCCC(=O)C1=O	REAL250004956144	0	36	0.0	-72.02	304.76	-2.42	-74.44
NC(=O)[C@@H]1CC[C@H](CCC(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956145	0	38	0.0	-79.90	323.70	-4.59	-84.49
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)F	REAL250004956146	0	35	0.0	-65.85	285.53	-1.03	-66.88
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004956147	0	32	0.0	-79.93	291.36	-1.77	-81.70
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004956148	0	35	0.0	-74.71	283.34	-1.58	-76.29
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956149	0	36	0.0	-69.20	308.81	-2.39	-71.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)N=N1	REAL250004956150	0	33	0.0	-71.29	300.98	-1.57	-72.86
CC(=O)NC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956151	0	30	0.0	-76.85	287.79	-4.27	-81.12
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC1=O	REAL250004956152	0	30	0.0	-69.04	270.21	-2.37	-71.41
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956153	0	34	0.0	-71.12	293.28	-1.29	-72.41
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C	REAL250004956154	0	33	0.0	-71.60	287.68	-2.27	-73.87
CCN1N=C(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956155	0	39	0.0	-72.72	328.37	-0.28	-73.00
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004956156	0	34	0.0	-69.86	285.68	-2.45	-72.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(Br)C=CO1	REAL250004956157	0	24	0.0	-70.88	246.47	-2.67	-73.55
CSC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004956158	0	28	0.0	-73.93	273.86	-1.24	-75.17
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004956159	0	33	0.0	-75.91	296.46	-0.96	-76.87
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956160	0	37	0.0	-70.07	314.19	-0.75	-70.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004956161	0	30	0.0	-77.29	272.28	-1.48	-78.77
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(Cl)=C1	REAL250004956162	0	31	0.0	-72.18	287.32	-1.37	-73.55
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956163	0	37	0.0	-66.46	306.16	-3.83	-70.29
COC(=O)NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956164	0	37	0.0	-66.47	306.15	-3.83	-70.30
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004956165	0	29	0.0	-67.59	280.00	-0.42	-68.01
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004956166	0	31	0.0	-67.03	273.61	-2.60	-69.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2OCCOC2=CS1	REAL250004956167	0	30	0.0	-77.35	279.47	-2.82	-80.17
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956168	0	29	0.0	-68.28	267.41	-6.46	-74.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=CC=N1	REAL250004956169	0	29	0.0	-71.21	280.29	-2.06	-73.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NNC=N2)C=C1	REAL250004956170	0	33	0.0	-76.41	300.45	-0.26	-76.67
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NN=CN2)C=C1	REAL250004956170	1	33	0.0	-79.57	298.89	0.07	-79.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C(F)(F)F	REAL250004956171	0	29	0.0	-74.83	271.55	-2.10	-76.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004956172	0	29	0.0	-67.07	279.50	-1.95	-69.02
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956173	0	34	0.0	-69.17	299.81	-3.09	-72.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004956174	0	30	0.0	-74.13	271.37	-3.02	-77.15
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956175	0	29	0.0	-70.04	279.61	-1.95	-71.99
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(F)C=C1F	REAL250004956176	0	30	0.0	-72.98	276.63	-0.39	-73.37
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956177	0	34	0.0	-76.03	303.09	-2.60	-78.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004956178	0	30	0.0	-77.10	273.28	0.19	-76.91
CC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)S1	REAL250004956179	0	29	0.0	-72.35	270.10	-2.86	-75.21
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956180	0	36	0.0	-69.45	303.51	0.58	-68.87
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1Cl	REAL250004956181	0	33	0.0	-68.33	303.24	0.53	-67.80
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=NC=C2C=C1	REAL250004956182	0	35	0.0	-70.46	308.79	-0.09	-70.55
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1Cl	REAL250004956183	0	33	0.0	-69.60	300.75	0.45	-69.15
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NC=N1	REAL250004956184	0	28	0.0	-66.33	276.21	-2.22	-68.55
CC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C=CC=CN12	REAL250004956185	0	33	0.0	-82.65	293.38	-0.21	-82.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004956186	0	30	0.0	-77.32	271.06	-0.82	-78.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004956187	0	37	0.0	-69.76	317.18	1.46	-68.30
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004956188	0	29	0.0	-69.04	266.93	-0.03	-69.07
CN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C(F)F	REAL250004956189	0	30	0.0	-75.37	278.45	-2.84	-78.21
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956190	0	30	0.0	-69.32	283.53	0.02	-69.30
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=C(F)C=CC=C1F	REAL250004956191	0	33	0.0	-72.02	292.02	-0.06	-72.08
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004956192	0	36	0.0	-66.16	298.75	-0.19	-66.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004956193	1	30	0.0	-70.26	272.41	0.24	-70.02
CC1=CSC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956194	0	32	0.0	-68.94	295.76	-2.06	-71.00
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1CCCCS1(=O)=O	REAL250004956195	0	35	0.0	-82.41	305.32	-4.86	-87.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004956196	0	30	0.0	-80.02	278.31	-2.98	-83.00
CC1=CN=C2C(=C1)C=NN2CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956197	0	35	0.0	-79.33	312.79	-1.13	-80.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004956198	0	34	0.0	-67.77	296.51	0.57	-67.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004956199	0	37	0.0	-69.11	301.32	0.30	-68.81
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004956200	0	34	0.0	-70.68	284.30	-2.13	-72.81
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956201	0	32	0.0	-72.88	293.50	-0.35	-73.23
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004956202	0	31	0.0	-71.45	282.38	-2.66	-74.11
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004956203	0	42	0.0	-68.13	321.87	0.81	-67.32
CC1=CC=C2OCC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=C1	REAL250004956204	0	36	0.0	-71.90	312.56	0.02	-71.88
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004956205	0	29	0.0	-74.35	269.73	-2.67	-77.02
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NC2=CC=CC=C21	REAL250004956206	0	35	0.0	-69.84	299.15	-0.26	-70.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=NC=CC=C12	REAL250004956207	0	35	0.0	-83.37	302.19	0.17	-83.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CSC=C2S1	REAL250004956208	0	27	0.0	-72.64	274.51	-0.87	-73.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CNC(Br)=C1	REAL250004956209	0	25	0.0	-74.31	253.73	-2.86	-77.17
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956210	0	41	0.0	-67.65	325.25	0.59	-67.06
COC(=O)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956211	0	39	0.0	-69.76	324.60	-0.37	-70.13
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956212	0	30	0.0	-75.28	270.98	-3.71	-78.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NNC=N2)=C1	REAL250004956213	0	33	0.0	-81.49	300.52	-0.28	-81.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CN2)=C1	REAL250004956213	1	33	0.0	-86.66	299.01	0.05	-86.61
COC1=CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956214	0	28	0.0	-72.67	267.08	-2.89	-75.56
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C21	REAL250004956215	0	32	0.0	-77.37	288.78	-0.65	-78.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004956216	0	28	0.0	-71.66	262.17	-3.04	-74.70
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956217	0	31	0.0	-81.74	281.77	-5.08	-86.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004956218	0	29	0.0	-75.77	278.49	-1.69	-77.46
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956219	0	36	0.0	-68.59	306.67	-1.56	-70.15
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004956220	0	33	0.0	-72.95	296.97	0.53	-72.42
CC1=CC=C2SN=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=C1	REAL250004956221	0	32	0.0	-73.26	295.96	-0.65	-73.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004956222	0	29	0.0	-70.58	277.06	-1.70	-72.28
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956223	0	44	0.0	-67.56	349.99	1.56	-66.00
CC(C)OC1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956224	0	36	0.0	-68.98	309.90	-2.09	-71.07
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004956225	0	36	0.0	-80.00	314.48	-0.69	-80.69
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956226	0	30	0.0	-73.37	263.69	-5.76	-79.13
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC2=CC=CC=C2O1	REAL250004956227	0	36	0.0	-75.57	315.69	1.08	-74.49
CCCCN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956228	0	39	0.0	-70.58	330.15	-0.60	-71.18
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004956229	0	39	0.0	-74.05	332.46	-0.49	-74.54
[NH3+]CCS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004956230	0	38	0.0	-67.44	316.39	-3.23	-70.67
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCOC1CCOCC1	REAL250004956231	0	41	0.0	-71.58	337.89	-2.47	-74.05
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C1CC1	REAL250004956232	0	37	0.0	-70.68	315.38	-0.74	-71.42
CCC1=NOC(COCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956233	0	35	0.0	-76.18	315.32	-4.08	-80.26
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956234	0	34	0.0	-79.02	303.51	-1.15	-80.17
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C(C)C	REAL250004956236	0	36	0.0	-71.37	307.74	-1.44	-72.81
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])OC1	REAL250004956237	0	40	0.0	-71.16	318.68	-0.60	-71.76
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)CO1	REAL250004956238	0	41	0.0	-71.20	327.68	0.05	-71.15
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004956239	0	36	0.0	-74.53	298.91	0.34	-74.19
CC1=CC2=CC=CC=C2N=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956240	0	35	0.0	-73.01	303.43	-0.27	-73.28
COC(=O)C1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956241	0	33	0.0	-68.41	302.62	-1.78	-70.19
CC1C2=CNN=C2CCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956242	0	37	0.0	-71.25	298.90	-2.35	-73.60
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956243	0	32	0.0	-70.35	294.03	-2.06	-72.41
[NH3+]CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004956244	0	33	0.0	-73.06	295.02	-1.98	-75.04
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004956245	0	35	0.0	-66.14	266.10	-0.90	-67.04
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004956246	0	35	0.0	-68.41	292.54	-1.78	-70.19
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956247	0	36	0.0	-77.11	310.03	-1.40	-78.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CS(=O)(=O)CC(=O)N1	REAL250004956248	0	31	0.0	-72.45	286.35	-8.57	-81.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC(C2CC2)=C1	REAL250004956249	0	38	0.0	-73.05	331.20	1.49	-71.56
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956250	0	36	0.0	-74.97	315.27	-2.66	-77.63
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956251	0	34	0.0	-67.52	284.97	-2.68	-70.20
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004956252	0	38	0.0	-73.79	316.63	-0.24	-74.03
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CNC2=N1	REAL250004956253	0	32	0.0	-96.85	287.60	-2.30	-99.15
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CN=C2N1	REAL250004956253	1	32	0.0	-83.17	287.76	-2.30	-85.47
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004956254	0	32	0.0	-72.07	278.73	-1.79	-73.86
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004956255	0	32	0.0	-74.44	279.97	-1.85	-76.29
CC1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=NC=CC=C12	REAL250004956256	0	35	0.0	-81.19	313.32	-1.17	-82.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004956257	0	29	0.0	-75.62	266.46	-2.74	-78.36
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956258	0	31	0.0	-77.24	282.25	-0.61	-77.85
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004956259	0	37	0.0	-69.01	292.98	0.24	-68.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CN=N2)O1	REAL250004956260	0	33	0.0	-80.43	305.96	-2.63	-83.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL250004956261	0	40	0.0	-68.65	341.38	2.45	-66.20
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004956262	0	35	0.0	-72.97	296.34	-1.80	-74.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004956263	0	30	0.0	-68.62	272.15	-2.98	-71.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004956264	0	34	0.0	-76.57	305.02	-0.12	-76.69
CCC1=NOC(CCCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956265	0	37	0.0	-72.47	323.74	-2.78	-75.25
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)NC1=O	REAL250004956266	0	30	0.0	-69.39	273.61	-4.77	-74.16
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)S1	REAL250004956267	0	30	0.0	-65.76	296.45	-0.05	-65.81
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956268	0	36	0.0	-74.92	309.40	-1.58	-76.50
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956269	0	28	0.0	-70.81	271.19	-2.07	-72.88
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1F	REAL250004956270	0	33	0.0	-69.10	289.74	-0.03	-69.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004956271	0	32	0.0	-79.55	286.50	-0.77	-80.32
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956272	0	30	0.0	-67.36	278.17	-0.02	-67.38
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004956273	0	37	0.0	-68.20	309.23	1.17	-67.03
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956274	0	41	0.0	-68.50	332.42	0.86	-67.64
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=N1	REAL250004956275	0	33	0.0	-75.19	298.12	-2.57	-77.76
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1NC(=O)C2=CC=CC=C21	REAL250004956276	0	35	0.0	-71.87	307.67	-2.84	-74.71
CC1=NC2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C2C=C1	REAL250004956277	0	35	0.0	-72.39	308.10	-0.17	-72.56
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956278	0	39	0.0	-73.72	321.55	1.17	-72.55
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1F	REAL250004956279	0	31	0.0	-81.31	279.24	-1.79	-83.10
CC1(C)CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956280	0	40	0.0	-69.40	326.76	1.74	-67.66
COC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956281	0	38	0.0	-71.41	317.80	-2.34	-73.75
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956282	0	33	0.0	-71.46	287.15	-2.14	-73.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCCC2)=C1	REAL250004956283	0	39	0.0	-74.64	323.22	-0.64	-75.28
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956284	0	42	0.0	-68.93	325.84	0.72	-68.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004956285	0	30	0.0	-71.74	282.27	0.22	-71.52
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1F	REAL250004956286	0	33	0.0	-68.07	301.05	0.34	-67.73
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004956287	0	32	0.0	-76.21	281.92	-0.75	-76.96
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956288	0	36	0.0	-71.97	306.53	-1.13	-73.10
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004956289	0	34	0.0	-75.21	301.83	0.74	-74.47
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C21	REAL250004956290	0	33	0.0	-82.15	293.71	0.18	-81.97
CN1N=C2C=CC=CC2=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956291	0	33	0.0	-74.85	289.35	-0.75	-75.60
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956292	0	36	0.0	-73.71	305.58	0.76	-72.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2N=C1	REAL250004956293	0	32	0.0	-68.75	293.12	-0.70	-69.45
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2COCC(C1)C2=O	REAL250004956294	0	37	0.0	-66.97	296.73	-1.66	-68.63
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956295	0	36	0.0	-72.68	300.54	-1.19	-73.87
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCO1	REAL250004956296	0	34	0.0	-68.12	276.13	-1.85	-69.97
CC(OC1CCCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956297	0	43	0.0	-72.62	337.15	0.53	-72.09
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CCC1	REAL250004956298	0	38	0.0	-78.19	321.15	1.52	-76.67
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC(F)=C1	REAL250004956299	0	36	0.0	-67.64	309.02	0.70	-66.94
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=NO1	REAL250004956300	0	32	0.0	-70.31	286.09	-1.65	-71.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004956301	0	30	0.0	-71.36	273.63	-1.65	-73.01
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004956302	0	37	0.0	-70.10	304.88	0.35	-69.75
CC(NC(=O)CC(C)(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956303	0	42	0.0	-65.98	340.49	-2.32	-68.30
CCN1C=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956304	0	33	0.0	-72.21	292.13	-1.91	-74.12
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CN(C)N=C1	REAL250004956305	0	33	0.0	-73.20	289.54	-2.23	-75.43
CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956306	0	38	0.0	-66.99	300.47	0.34	-66.65
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CSC(C2CC2)=N1	REAL250004956307	0	33	0.0	-72.33	304.27	-1.39	-73.72
CCC(CC1=CC=CC(C)=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956308	0	42	0.0	-70.65	345.80	1.95	-68.70
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NN1C	REAL250004956309	0	36	0.0	-77.57	308.68	-1.76	-79.33
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956310	0	36	0.0	-71.62	296.22	-0.83	-72.45
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956311	0	42	0.0	-67.12	343.04	-0.62	-67.74
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C2=CC=CO2)=N1	REAL250004956312	0	34	0.0	-81.12	308.41	-0.83	-81.95
[NH3+]CCS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004956313	0	36	0.0	-69.17	306.15	-3.87	-73.04
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956314	0	34	0.0	-70.34	299.22	-1.55	-71.89
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956315	0	37	0.0	-69.48	295.78	0.06	-69.42
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1	REAL250004956316	0	31	0.0	-72.41	286.36	-8.57	-80.98
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004956317	0	37	0.0	-68.02	288.31	-0.01	-68.03
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC(=O)C2=C1	REAL250004956318	0	35	0.0	-77.38	305.63	-1.37	-78.75
CCC1=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CNC2=N1	REAL250004956319	0	35	0.0	-96.22	308.22	-1.42	-97.64
CCC1=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CN=C2N1	REAL250004956319	1	35	0.0	-82.88	309.18	-1.65	-84.53
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2CCCCC2=N1	REAL250004956320	0	39	0.0	-70.81	319.40	0.07	-70.74
CC1=CC=CN2C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C12	REAL250004956321	0	36	0.0	-76.33	315.74	0.41	-75.92
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(C(C)C)=N1	REAL250004956322	0	35	0.0	-70.84	311.67	-1.48	-72.32
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956323	0	35	0.0	-70.28	313.49	-1.26	-71.54
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004956324	0	31	0.0	-86.04	284.99	-0.65	-86.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004956325	0	32	0.0	-75.72	281.19	-0.72	-76.44
CC1=CC=C(C2=NNC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2)O1	REAL250004956326	0	34	0.0	-71.40	311.23	-2.33	-73.73
CC1=CC(C)=NN1C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956327	0	39	0.0	-67.06	328.37	-0.91	-67.97
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956328	0	32	0.0	-70.43	284.23	-1.74	-72.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)N=CNC2=C1	REAL250004956329	0	32	0.0	-77.10	291.16	-2.86	-79.96
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956330	0	31	0.0	-77.41	287.64	0.01	-77.40
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN1	REAL250004956331	0	29	0.0	-84.60	268.93	-6.64	-91.24
CC1=CC(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2)=CC(C)=C1	REAL250004956332	0	40	0.0	-71.56	331.72	2.59	-68.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=N2)=C1	REAL250004956333	0	33	0.0	-78.38	301.28	-0.64	-79.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=N1	REAL250004956334	0	33	0.0	-72.53	301.94	-0.77	-73.30
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956335	0	34	0.0	-66.23	292.41	-1.92	-68.15
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004956336	0	32	0.0	-70.89	290.47	0.21	-70.68
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CSC=C1	REAL250004956337	0	30	0.0	-68.39	275.76	-1.02	-69.41
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CS1	REAL250004956338	0	30	0.0	-68.64	276.70	-0.84	-69.48
CC(C)CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004956339	0	38	0.0	-70.33	326.90	-2.04	-72.37
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=NN1CC	REAL250004956340	0	35	0.0	-71.80	304.61	-2.89	-74.69
CCC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956341	0	42	0.0	-67.16	345.51	2.09	-65.07
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(C)C=C1	REAL250004956342	0	42	0.0	-67.54	344.40	1.96	-65.58
CC(CC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956343	0	36	0.0	-71.49	312.28	0.75	-70.74
CC(C)C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956344	0	42	0.0	-70.04	341.79	1.79	-68.25
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004956345	0	27	0.0	-73.19	264.10	-1.89	-75.08
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC(Cl)=CS1	REAL250004956346	0	30	0.0	-65.78	296.28	-0.16	-65.94
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956347	0	36	0.0	-69.76	306.11	0.61	-69.15
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004956348	0	34	0.0	-68.25	284.46	-2.74	-70.99
CSCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956349	0	33	0.0	-67.49	295.50	-0.76	-68.25
CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956350	0	34	0.0	-71.42	307.56	0.40	-71.02
CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C(C)C)=N1	REAL250004956351	0	39	0.0	-74.88	330.93	-0.72	-75.60
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004956352	0	27	0.0	-72.17	265.07	-2.61	-74.78
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956353	0	36	0.0	-69.04	310.67	0.88	-68.16
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])N1C=CN=C1	REAL250004956354	0	33	0.0	-65.27	285.34	-0.65	-65.92
CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004956355	0	33	0.0	-74.79	289.46	-2.02	-76.81
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=NN1C	REAL250004956356	0	30	0.0	-77.04	283.33	-2.54	-79.58
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004956357	0	34	0.0	-71.59	281.90	-1.70	-73.29
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956358	1	38	0.0	-69.99	301.29	-2.80	-72.79
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NN1C(C)(C)C	REAL250004956359	0	39	0.0	-78.34	320.94	-1.24	-79.58
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004956360	0	23	0.0	-72.31	245.49	-3.66	-75.97
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004956361	0	29	0.0	-79.20	278.45	-1.45	-80.65
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956362	0	31	0.0	-74.06	287.45	0.20	-73.86
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956363	0	31	0.0	-65.46	270.59	-1.87	-67.33
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956364	0	34	0.0	-66.66	294.74	-1.31	-67.97
COC(=O)C1CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956365	0	39	0.0	-69.26	318.07	-0.58	-69.84
CC1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1Cl	REAL250004956366	0	33	0.0	-72.10	306.69	-1.62	-73.72
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)N1	REAL250004956367	0	29	0.0	-79.74	266.54	-7.93	-87.67
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=C1F	REAL250004956368	0	33	0.0	-70.00	292.37	0.18	-69.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004956369	0	30	0.0	-78.91	270.76	-1.90	-80.81
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956370	0	32	0.0	-84.04	291.32	-1.79	-85.83
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004956371	0	34	0.0	-75.42	293.85	-2.49	-77.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CN=C2)=C1	REAL250004956372	0	33	0.0	-72.00	298.75	0.55	-71.45
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)C=C1	REAL250004956373	0	38	0.0	-72.08	328.34	0.68	-71.40
[NH3+]CCS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004956374	0	37	0.0	-68.01	323.20	-0.47	-68.48
CC1=NN2C(=C1)N=C(C)C=C2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956375	0	35	0.0	-72.23	310.18	-0.91	-73.14
CC(C)(C)CC(=O)NCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956376	0	39	0.0	-65.50	319.93	-3.17	-68.67
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004956377	0	34	0.0	-72.30	300.95	0.91	-71.39
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004956378	0	29	0.0	-68.62	273.97	-2.65	-71.27
CC(OC1=CC=CC(C#N)=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956379	0	35	0.0	-74.91	315.17	0.21	-74.70
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=C1	REAL250004956380	0	39	0.0	-68.81	332.00	1.56	-67.25
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCO1	REAL250004956381	0	40	0.0	-69.65	319.97	-1.29	-70.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004956382	0	34	0.0	-72.59	288.84	-1.85	-74.44
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004956383	0	32	0.0	-72.51	286.37	-0.66	-73.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004956384	0	31	0.0	-67.85	269.33	-1.26	-69.11
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004956385	0	36	0.0	-73.05	297.01	-0.83	-73.88
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956386	0	33	0.0	-71.10	292.83	-1.82	-72.92
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2N=C1	REAL250004956387	0	32	0.0	-82.59	290.55	-1.68	-84.27
CC1=CC(C)=NN1CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956388	0	39	0.0	-74.44	334.22	-0.70	-75.14
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=C(F)C=C21	REAL250004956389	0	34	0.0	-71.62	307.35	0.98	-70.64
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956390	0	37	0.0	-66.82	315.10	-1.38	-68.20
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1CC1	REAL250004956391	0	38	0.0	-82.79	318.46	-0.40	-83.19
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004956392	0	35	0.0	-69.64	294.29	1.14	-68.50
CC(C)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956393	0	42	0.0	-69.31	342.98	1.89	-67.42
CCCCSCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956394	0	36	0.0	-66.27	316.97	0.15	-66.12
CC1=NOC(C)=C1CC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956395	0	38	0.0	-67.41	317.70	-0.73	-68.14
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004956396	0	32	0.0	-75.27	277.80	-3.88	-79.15
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CO1	REAL250004956397	0	35	0.0	-71.95	306.41	-4.08	-76.03
CCC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956398	0	43	0.0	-71.80	345.64	0.84	-70.96
CC1=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004956399	0	34	0.0	-69.13	307.47	0.54	-68.59
CS(=O)(=O)CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956400	0	36	0.0	-70.60	316.32	-3.95	-74.55
CCCC(=O)N1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956401	0	40	0.0	-81.55	330.44	-0.40	-81.95
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004956402	0	36	0.0	-65.88	309.02	0.70	-65.18
CC(=CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004956403	0	34	0.0	-66.79	304.14	0.77	-66.02
CCN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956404	0	38	0.0	-69.94	320.40	0.61	-69.33
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004956405	0	33	0.0	-70.49	293.19	-0.31	-70.80
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC1CC1	REAL250004956406	0	38	0.0	-78.13	326.26	1.75	-76.38
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004956407	0	30	0.0	-69.96	273.97	-0.87	-70.83
CCN1C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=CC=CC=C21	REAL250004956408	0	37	0.0	-74.68	317.75	1.71	-72.97
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004956409	0	30	0.0	-65.61	287.24	-2.08	-67.69
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956410	0	37	0.0	-76.60	318.05	-2.40	-79.00
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004956411	0	32	0.0	-74.31	282.08	-0.71	-75.02
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956412	0	33	0.0	-70.71	291.99	-1.98	-72.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=NC=CN=C12	REAL250004956414	0	31	0.0	-74.63	285.82	-2.22	-76.85
CCC1=NC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956415	0	32	0.0	-73.82	294.70	-1.95	-75.77
CCCCSC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956416	0	36	0.0	-70.56	313.74	-0.08	-70.64
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956417	0	30	0.0	-69.16	279.89	-0.66	-69.82
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004956418	0	27	0.0	-66.39	275.05	-0.84	-67.23
CC(C)(NS(C)(=O)=O)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956419	0	34	0.0	-66.53	288.08	-6.34	-72.87
CC(CSC(F)(F)F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956420	0	30	0.0	-64.60	290.64	-1.15	-65.75
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004956421	0	30	0.0	-71.14	279.13	-3.53	-74.67
COCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=N1	REAL250004956422	0	30	0.0	-72.83	282.22	-4.48	-77.31
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(=O)N1	REAL250004956423	0	36	0.0	-79.00	314.75	-2.17	-81.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004956424	0	34	0.0	-80.69	296.17	-0.61	-81.30
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC(C2CC2)=N1	REAL250004956425	0	33	0.0	-71.31	293.96	-3.64	-74.95
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCCC1	REAL250004956426	0	40	0.0	-68.54	313.80	-1.11	-69.65
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004956427	0	40	0.0	-68.59	322.60	-1.20	-69.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004956428	0	37	0.0	-72.30	311.12	1.45	-70.85
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956429	0	30	0.0	-68.74	284.78	-2.42	-71.16
CN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C1CC1	REAL250004956430	0	34	0.0	-77.89	299.55	-1.50	-79.39
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956431	0	36	0.0	-71.44	302.24	0.52	-70.92
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004956432	0	35	0.0	-71.47	305.86	-0.18	-71.65
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=N1	REAL250004956433	0	29	0.0	-69.86	270.04	-2.80	-72.66
COCCN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956434	0	37	0.0	-69.77	320.83	-3.09	-72.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004956435	0	37	0.0	-69.57	301.35	0.29	-69.28
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004956436	0	34	0.0	-71.45	295.11	-1.48	-72.93
CC1=NC(CCCC(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956437	0	35	0.0	-73.64	316.93	-1.26	-74.90
CC1=NN(C)C(C)=C1OCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956438	0	37	0.0	-75.37	324.63	-1.83	-77.20
CSCC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956439	0	34	0.0	-66.95	300.82	-0.42	-67.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004956440	0	37	0.0	-73.56	314.31	-0.08	-73.64
COCC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956441	0	34	0.0	-67.92	291.48	-2.48	-70.40
CCC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=C1	REAL250004956442	0	36	0.0	-77.03	316.40	0.52	-76.51
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC1	REAL250004956443	0	34	0.0	-73.22	291.89	-0.79	-74.01
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC(CC2CC2)=N1	REAL250004956444	0	36	0.0	-70.39	315.60	-2.92	-73.31
CN1N=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C21	REAL250004956445	0	36	0.0	-76.49	317.73	-0.69	-77.18
[NH3+]CCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004956446	0	30	0.0	-69.41	276.31	-3.19	-72.60
CCC1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956447	0	34	0.0	-74.23	286.01	-1.51	-75.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004956448	0	34	0.0	-77.68	290.99	-1.14	-78.82
CC1=CSC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956449	0	30	0.0	-68.82	279.65	-0.78	-69.60
CC1=C(C)N(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)S1	REAL250004956450	0	33	0.0	-75.67	299.81	-1.80	-77.47
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC(F)=CC=C1F	REAL250004956451	0	33	0.0	-68.63	301.04	0.33	-68.30
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1C=C([N+](=O)[O-])C=N1	REAL250004956452	0	32	0.0	-66.05	300.34	-1.87	-67.92
NC(=O)CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004956453	0	30	0.0	-81.23	281.84	-7.90	-89.13
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC2=C(C)C=CC=C12	REAL250004956454	0	36	0.0	-72.71	314.10	0.44	-72.27
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956455	0	39	0.0	-65.66	313.17	0.92	-64.74
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2)=C1	REAL250004956457	0	37	0.0	-71.31	310.34	1.93	-69.38
CCC1=NOC2=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C12	REAL250004956458	0	34	0.0	-66.72	305.31	-2.98	-69.70
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004956459	0	35	0.0	-68.19	306.08	-1.60	-69.79
CN1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1=O	REAL250004956460	0	34	0.0	-68.22	286.22	-3.02	-71.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004956461	0	31	0.0	-74.46	273.53	-2.65	-77.11
COC1=CN=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004956462	0	30	0.0	-75.52	275.31	-3.71	-79.23
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004956463	0	28	0.0	-70.70	270.92	-2.01	-72.71
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956464	0	29	0.0	-69.28	273.54	-2.58	-71.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC(=O)NC2=C1	REAL250004956465	0	35	0.0	-77.00	305.23	-1.97	-78.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004956466	0	31	0.0	-68.28	265.99	-3.42	-71.70
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004956467	0	37	0.0	-68.59	315.50	1.32	-67.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004956468	0	29	0.0	-68.68	273.52	-2.02	-70.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004956469	0	32	0.0	-76.94	281.99	-4.26	-81.20
CCCCCCCCOCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956470	0	45	0.0	-72.03	371.33	1.38	-70.65
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=C1	REAL250004956471	0	33	0.0	-76.63	294.93	-0.24	-76.87
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956472	0	31	0.0	-77.43	283.33	-2.47	-79.90
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004956473	0	29	0.0	-72.85	267.27	-3.31	-76.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004956474	0	29	0.0	-76.10	264.07	-5.54	-81.64
COC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CN=C1F	REAL250004956475	0	30	0.0	-72.46	276.26	-2.56	-75.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004956476	0	28	0.0	-68.77	260.29	-4.59	-73.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004956477	0	30	0.0	-81.88	271.93	-0.03	-81.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CO2	REAL250004956478	0	33	0.0	-75.82	291.19	-3.57	-79.39
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956479	0	36	0.0	-71.84	318.07	0.62	-71.22
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956480	0	29	0.0	-77.73	266.40	-2.35	-80.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CCC1	REAL250004956481	0	40	0.0	-70.92	317.54	2.43	-68.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNC(=O)C2=CC=CC=C21	REAL250004956482	0	35	0.0	-75.42	304.30	-2.88	-78.30
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCCCC1	REAL250004956483	0	39	0.0	-64.73	285.33	0.29	-64.44
CCC1=NOC(CC)=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956484	0	38	0.0	-70.32	326.73	-0.29	-70.61
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956485	0	33	0.0	-78.42	290.19	-2.02	-80.44
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004956486	0	37	0.0	-72.05	301.33	2.08	-69.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004956487	0	30	0.0	-72.39	277.48	-0.76	-73.15
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004956488	0	31	0.0	-82.80	280.48	-2.28	-85.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=N1	REAL250004956489	0	28	0.0	-65.39	276.58	-3.84	-69.23
CCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(Cl)=N1	REAL250004956490	0	32	0.0	-67.00	299.71	-1.08	-68.08
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004956491	0	33	0.0	-75.57	295.52	-0.77	-76.34
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004956492	0	32	0.0	-73.63	285.73	-5.16	-78.79
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956493	0	33	0.0	-66.48	285.77	0.21	-66.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004956494	0	30	0.0	-73.70	270.48	-1.07	-74.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004956495	0	33	0.0	-71.17	287.38	-0.66	-71.83
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004956496	0	30	0.0	-77.74	282.60	-2.28	-80.02
COCCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956497	0	34	0.0	-69.37	294.34	-2.51	-71.88
CC1=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C	REAL250004956498	0	33	0.0	-72.49	289.10	-2.33	-74.82
CCN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C1CC1	REAL250004956499	0	37	0.0	-77.73	321.36	-0.64	-78.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004956500	0	36	0.0	-70.93	306.42	-0.66	-71.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004956501	0	35	0.0	-68.01	297.75	-0.92	-68.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004956502	0	35	0.0	-73.12	293.51	-1.07	-74.19
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004956503	0	33	0.0	-75.76	295.58	-0.79	-76.55
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004956504	0	33	0.0	-71.62	294.87	-0.89	-72.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004956505	0	29	0.0	-71.17	266.60	-2.10	-73.27
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956506	0	32	0.0	-70.48	283.24	-1.90	-72.38
CCOC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956507	0	39	0.0	-69.89	316.91	-0.86	-70.75
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004956508	0	35	0.0	-78.52	302.13	-0.67	-79.19
CCC(CC)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956509	0	39	0.0	-73.61	325.06	0.13	-73.48
CN1C(=O)OC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004956510	0	33	0.0	-87.05	298.62	-0.73	-87.78
CC1=CC2=CC=NC=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956511	0	35	0.0	-75.88	303.21	-0.10	-75.98
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC(F)(F)CC1	REAL250004956512	0	36	0.0	-65.18	294.42	-0.57	-65.75
CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC(F)(F)CC1	REAL250004956513	0	39	0.0	-64.28	306.40	0.64	-63.64
CCOCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956514	0	34	0.0	-71.53	290.70	-1.34	-72.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(=O)NC=C21	REAL250004956515	0	33	0.0	-72.99	291.69	-1.38	-74.37
CN1N=CC2=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C21	REAL250004956516	0	32	0.0	-69.65	289.55	-3.11	-72.76
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956517	0	35	0.0	-67.63	294.73	-0.73	-68.36
COC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956518	0	37	0.0	-69.84	314.21	-0.75	-70.59
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC([N+](=O)[O-])=C1	REAL250004956519	0	32	0.0	-66.78	295.00	0.18	-66.60
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956520	0	35	0.0	-70.78	313.58	-1.53	-72.31
CC1=C2OC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=CC=C1	REAL250004956521	0	33	0.0	-73.00	296.30	-0.21	-73.21
NC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956522	0	28	0.0	-82.25	272.41	-5.46	-87.71
CC(C)CCSCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956523	0	36	0.0	-69.73	312.86	-0.13	-69.86
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956524	0	36	0.0	-72.30	305.57	-1.05	-73.35
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956525	0	34	0.0	-72.26	296.88	-1.27	-73.53
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956526	0	36	0.0	-71.77	302.91	-1.23	-73.00
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956527	0	39	0.0	-72.24	323.13	-0.53	-72.77
CC(OCC1CCCCO1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956528	0	41	0.0	-76.40	337.53	-1.28	-77.68
CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956529	0	38	0.0	-78.12	319.65	-2.14	-80.26
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956530	0	34	0.0	-72.82	294.00	-1.02	-73.84
CC1=CC=C(CCCCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956531	0	42	0.0	-69.11	353.58	2.48	-66.63
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956532	0	37	0.0	-73.25	310.78	-0.49	-73.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CN=C2)=N1	REAL250004956533	0	32	0.0	-71.87	298.82	-4.66	-76.53
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956534	0	29	0.0	-65.42	263.20	-2.37	-67.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004956535	0	33	0.0	-71.55	290.33	-0.89	-72.44
COCC1=CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956536	0	31	0.0	-73.42	291.88	-2.50	-75.92
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956537	0	28	0.0	-70.09	266.46	-6.39	-76.48
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C1C	REAL250004956538	0	34	0.0	-72.10	291.14	-3.21	-75.31
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956539	0	36	0.0	-69.53	301.16	0.94	-68.59
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1C#N	REAL250004956540	0	32	0.0	-69.91	295.03	-1.44	-71.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004956541	0	29	0.0	-72.21	268.97	-2.17	-74.38
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004956542	0	35	0.0	-73.65	300.17	-0.15	-73.80
CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCCCC1	REAL250004956543	0	39	0.0	-65.87	295.56	-0.13	-66.00
CC1=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)C=CO1	REAL250004956544	0	33	0.0	-82.97	299.83	-1.44	-84.41
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004956545	0	39	0.0	-68.95	304.10	0.18	-68.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004956546	0	39	0.0	-69.37	291.30	-0.13	-69.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC1C1=CC=CC=C1	REAL250004956547	0	40	0.0	-71.31	327.64	1.84	-69.47
COCCN1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956548	0	34	0.0	-75.59	304.23	-3.58	-79.17
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956549	0	30	0.0	-81.67	270.26	-1.64	-83.31
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956550	0	33	0.0	-77.95	299.67	-4.75	-82.70
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956551	0	31	0.0	-66.93	282.23	-0.15	-67.08
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956552	0	29	0.0	-70.16	268.41	-6.56	-76.72
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004956553	0	29	0.0	-73.79	274.60	-2.03	-75.82
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956554	0	36	0.0	-67.83	316.22	-3.07	-70.90
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004956555	0	35	0.0	-72.65	293.55	-1.12	-73.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004956556	0	35	0.0	-74.25	299.13	-1.05	-75.30
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956557	0	32	0.0	-70.04	296.44	-1.82	-71.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004956558	0	40	0.0	-70.09	321.75	1.11	-68.98
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004956559	0	34	0.0	-74.50	299.29	-0.99	-75.49
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC(C2=CC=CC=C2)C1	REAL250004956560	0	40	0.0	-68.55	332.51	2.01	-66.54
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956561	0	39	0.0	-69.74	313.25	0.42	-69.32
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956562	0	38	0.0	-67.55	294.83	-0.59	-68.14
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1C	REAL250004956563	0	35	0.0	-70.38	302.90	-0.04	-70.42
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CN2C=C1	REAL250004956564	0	33	0.0	-82.73	293.36	0.61	-82.12
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004956565	0	30	0.0	-74.75	278.72	-0.12	-74.87
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956566	0	32	0.0	-71.23	275.25	-1.74	-72.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004956567	0	31	0.0	-73.62	275.72	-1.33	-74.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2CC1	REAL250004956568	0	40	0.0	-70.24	321.89	1.68	-68.56
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004956569	0	34	0.0	-67.90	296.62	-0.22	-68.12
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC2CC2)S1	REAL250004956570	0	33	0.0	-70.03	306.55	-1.04	-71.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004956571	0	40	0.0	-66.74	309.93	0.76	-65.98
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956572	0	29	0.0	-71.78	274.98	-2.62	-74.40
COC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956573	0	40	0.0	-66.49	326.38	-3.86	-70.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004956574	0	34	0.0	-73.56	287.89	0.71	-72.85
COCCOCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956575	0	34	0.0	-68.97	296.92	-4.25	-73.22
CC(CC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956576	0	36	0.0	-67.58	311.96	0.77	-66.81
CC1CCCCC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956577	0	39	0.0	-68.03	304.60	0.15	-67.88
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956578	0	37	0.0	-74.19	321.97	0.42	-73.77
CC(CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956579	0	36	0.0	-66.70	311.95	0.77	-65.93
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004956580	0	29	0.0	-69.76	273.48	-2.74	-72.50
CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956581	0	35	0.0	-70.15	298.59	-0.32	-70.47
CC(C)(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956582	0	42	0.0	-70.21	336.71	1.58	-68.63
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956583	0	33	0.0	-70.09	292.70	-0.90	-70.99
CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1=CC=CC=C1	REAL250004956584	0	38	0.0	-69.12	318.48	-1.51	-70.63
COCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956585	0	30	0.0	-74.08	286.71	-4.57	-78.65
CC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956586	0	32	0.0	-65.51	289.61	0.14	-65.37
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1Cl	REAL250004956587	0	33	0.0	-70.80	309.44	-1.71	-72.51
CC1OC(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1C	REAL250004956588	0	37	0.0	-70.62	297.17	-1.52	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004956589	0	34	0.0	-73.83	287.81	-1.24	-75.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004956590	0	30	0.0	-73.05	276.93	-0.78	-73.83
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C12	REAL250004956591	0	33	0.0	-78.88	295.95	-0.96	-79.84
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004956592	0	29	0.0	-69.62	277.34	-1.68	-71.30
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(C#N)C=C1	REAL250004956593	0	37	0.0	-67.57	321.17	0.73	-66.84
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956594	0	34	0.0	-84.70	301.84	-2.86	-87.56
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1F	REAL250004956595	0	33	0.0	-65.63	296.13	0.04	-65.59
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C(F)=C1	REAL250004956596	0	33	0.0	-65.64	297.40	0.07	-65.57
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC(Cl)=C1	REAL250004956597	0	33	0.0	-66.76	301.42	0.46	-66.30
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC(F)=C1	REAL250004956598	0	33	0.0	-67.08	291.10	0.02	-67.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004956599	0	30	0.0	-72.16	281.30	-0.80	-72.96
CCCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956600	0	47	0.0	-69.09	364.35	1.72	-67.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004956601	0	31	0.0	-72.39	275.34	-3.66	-76.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCC2)C=C1	REAL250004956602	0	38	0.0	-71.25	323.28	0.46	-70.79
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956603	0	33	0.0	-76.88	293.21	0.30	-76.58
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956604	0	34	0.0	-69.47	300.19	-1.77	-71.24
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CO1	REAL250004956605	0	28	0.0	-78.15	266.29	-6.41	-84.56
COC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004956606	0	34	0.0	-70.86	280.99	-2.58	-73.44
CC1=C(C)C=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=COC2=C1	REAL250004956607	0	36	0.0	-76.98	312.51	0.30	-76.68
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=N2)=C1	REAL250004956608	0	32	0.0	-78.25	292.97	-3.05	-81.30
NC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956609	0	34	0.0	-66.98	297.64	-2.42	-69.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004956610	0	31	0.0	-72.39	276.57	-2.64	-75.03
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOC1	REAL250004956611	0	35	0.0	-72.24	288.39	-3.16	-75.40
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOCC1	REAL250004956612	0	41	0.0	-72.97	328.28	-1.40	-74.37
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCC1	REAL250004956613	0	40	0.0	-71.72	325.22	0.38	-71.34
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOC1	REAL250004956614	0	38	0.0	-71.59	315.01	-2.07	-73.66
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC(C)(C)C1	REAL250004956615	0	45	0.0	-69.46	340.80	0.87	-68.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C(C)C)=N1	REAL250004956616	0	38	0.0	-70.97	321.40	-0.51	-71.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C2CC2)=N1	REAL250004956617	0	36	0.0	-71.54	308.96	-0.05	-71.59
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCC1	REAL250004956618	0	34	0.0	-71.10	286.81	-1.36	-72.46
CCOC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956619	0	34	0.0	-68.50	289.70	-2.31	-70.81
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956620	0	29	0.0	-71.77	259.93	-4.30	-76.07
C=CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956621	0	40	0.0	-72.93	344.09	2.41	-70.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004956622	0	37	0.0	-67.54	313.31	0.45	-67.09
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004956623	0	31	0.0	-65.56	280.03	-0.72	-66.28
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004956627	0	34	0.0	-71.80	289.19	0.85	-70.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004956628	0	27	0.0	-69.46	265.34	-2.70	-72.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1F	REAL250004956629	0	31	0.0	-71.70	289.62	0.06	-71.64
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004956630	0	34	0.0	-73.26	294.86	-1.09	-74.35
COC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CS1	REAL250004956631	0	28	0.0	-77.27	266.47	-1.92	-79.19
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004956632	0	31	0.0	-68.25	276.51	-0.71	-68.96
COCC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCCC1	REAL250004956633	0	40	0.0	-67.50	317.28	-1.33	-68.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004956635	0	30	0.0	-83.48	279.58	-4.61	-88.09
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956636	0	33	0.0	-69.18	285.15	-3.28	-72.46
CC(=O)NC1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956637	0	40	0.0	-74.88	329.57	-2.67	-77.55
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956638	0	42	0.0	-68.75	326.81	0.92	-67.83
CC1=CC(COCC(=O)[N-]S(=O)(=O)CC[NH3+])=NO1	REAL250004956639	0	33	0.0	-72.67	298.44	-2.11	-74.78
CC1=CC=CC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C12	REAL250004956640	0	35	0.0	-71.27	306.80	0.06	-71.21
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004956641	0	36	0.0	-74.23	310.96	-1.26	-75.49
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956642	0	36	0.0	-70.75	309.49	-1.35	-72.10
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004956643	0	38	0.0	-71.71	324.64	-0.22	-71.93
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956644	0	38	0.0	-67.40	296.72	-3.20	-70.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004956645	0	34	0.0	-69.29	277.19	-4.17	-73.46
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOC1	REAL250004956646	0	33	0.0	-68.07	277.22	-6.33	-74.40
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCO1	REAL250004956649	0	37	0.0	-66.59	296.06	-2.15	-68.74
CC(=O)N[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956650	0	40	0.0	-69.61	325.43	-2.26	-71.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004956651	0	41	0.0	-68.84	332.22	1.44	-67.40
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956654	0	34	0.0	-72.90	297.59	-4.94	-77.84
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956656	0	31	0.0	-68.41	275.17	-5.70	-74.11
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956657	0	34	0.0	-70.12	293.10	0.74	-69.38
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004956658	0	40	0.0	-69.22	303.43	-0.03	-69.25
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004956659	0	38	0.0	-71.90	304.17	-0.44	-72.34
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004956660	0	38	0.0	-71.65	307.27	-3.60	-75.25
[NH3+]CCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004956663	0	33	0.0	-72.82	285.09	-4.20	-77.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004956664	0	36	0.0	-69.52	306.21	-0.41	-69.93
N#CC1=CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004956665	0	28	0.0	-72.89	269.26	-2.68	-75.57
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC2=N1	REAL250004956666	0	30	0.0	-67.98	286.24	-0.77	-68.75
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C2CCC2)C=C1	REAL250004956667	0	40	0.0	-68.93	333.54	2.02	-66.91
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956668	0	36	0.0	-68.33	306.37	-0.26	-68.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)NC2=C1	REAL250004956669	0	34	0.0	-77.64	299.71	-4.08	-81.72
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004956671	0	33	0.0	-70.46	290.73	-0.96	-71.42
CC1=NSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1N	REAL250004956672	0	28	0.0	-68.15	262.14	-4.90	-73.05
COC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956674	0	36	0.0	-69.23	309.61	-4.22	-73.45
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956675	1	31	0.0	-68.81	273.57	-6.89	-75.70
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956677	0	39	0.0	-67.43	324.03	1.32	-66.11
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C(C)O1	REAL250004956678	0	33	0.0	-71.97	289.54	-0.88	-72.85
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2(F)F)N=C1	REAL250004956679	0	31	0.0	-73.51	289.82	-1.84	-75.35
CN1N=NC2=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C21	REAL250004956682	0	32	0.0	-70.27	283.29	-3.07	-73.34
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956683	0	31	0.0	-66.48	268.66	-3.47	-69.95
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956684	0	34	0.0	-77.50	300.56	-1.44	-78.94
CCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)O1	REAL250004956685	0	33	0.0	-71.64	289.54	-0.88	-72.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004956686	0	32	0.0	-91.00	284.69	-3.36	-94.36
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956687	0	35	0.0	-75.57	291.14	-1.04	-76.61
[NH3+]CCS(=O)(=O)[N-]C(=O)COCCC1=CC=CS1	REAL250004956688	0	34	0.0	-71.51	313.98	-0.41	-71.92
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCOC1	REAL250004956689	0	38	0.0	-71.03	309.72	-2.10	-73.13
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956690	0	41	0.0	-68.03	320.22	0.19	-67.84
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956691	0	37	0.0	-70.75	317.11	1.48	-69.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCNS1(=O)=O	REAL250004956692	0	32	0.0	-76.66	284.43	-7.17	-83.83
CC1OC2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C2C1C	REAL250004956693	0	38	0.0	-72.18	318.80	-0.04	-72.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004956695	1	35	0.0	-72.97	306.05	-7.06	-80.03
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956696	0	28	0.0	-63.34	260.80	-5.16	-68.50
NC1=CC=C2SC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=C1	REAL250004956697	0	32	0.0	-73.58	298.78	-1.94	-75.52
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)O1	REAL250004956698	0	36	0.0	-71.10	311.03	-0.10	-71.20
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(CN)=N1	REAL250004956699	0	31	0.0	-70.21	286.45	-5.82	-76.03
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956702	0	38	0.0	-64.88	297.58	-3.64	-68.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004956703	0	33	0.0	-72.89	288.35	-3.85	-76.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(F)F)O1	REAL250004956704	0	31	0.0	-69.16	295.40	-0.76	-69.92
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)N=C1	REAL250004956705	0	32	0.0	-66.84	300.89	-1.12	-67.96
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956706	0	38	0.0	-70.13	316.88	-0.64	-70.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004956707	0	33	0.0	-68.75	282.44	-3.76	-72.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC12CCOCC2	REAL250004956709	0	41	0.0	-68.94	313.97	-1.41	-70.35
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956710	0	33	0.0	-66.48	280.95	-6.20	-72.68
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004956715	0	31	0.0	-74.39	281.72	-2.65	-77.04
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004956717	1	33	0.0	-76.66	283.47	-4.21	-80.87
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N(C)N=C1	REAL250004956719	0	36	0.0	-71.07	303.71	-1.01	-72.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004956720	0	27	0.0	-69.01	260.73	-1.38	-70.39
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CN=C2C=C1	REAL250004956721	0	35	0.0	-72.05	308.90	-0.20	-72.25
CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956722	0	33	0.0	-67.86	286.83	-1.16	-69.02
NC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004956723	0	29	0.0	-67.24	273.06	-8.07	-75.31
CN1N=C(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956724	0	37	0.0	-71.96	311.69	-0.46	-72.42
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=N1	REAL250004956725	0	32	0.0	-71.83	283.78	-1.70	-73.53
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004956726	0	34	0.0	-69.06	301.06	0.81	-68.25
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004956727	0	33	0.0	-67.44	291.11	0.01	-67.43
[NH3+]CCS(=O)(=O)[N-]C(=O)CSCCC(F)(F)F	REAL250004956728	0	30	0.0	-68.27	291.93	-1.04	-69.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004956729	0	33	0.0	-70.78	282.93	-0.98	-71.76
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956730	0	34	0.0	-69.63	297.10	-4.09	-73.72
CC1=CC=CN=C1CC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956731	0	37	0.0	-70.19	315.79	-4.12	-74.31
NC(CCC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956732	0	37	0.0	-70.91	318.42	-3.73	-74.64
CC(C)(OCC(F)(F)F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956737	0	33	0.0	-74.41	295.65	-1.74	-76.15
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004956738	0	33	0.0	-67.89	288.50	-0.75	-68.64
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004956739	0	36	0.0	-73.65	312.66	-1.99	-75.64
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C2N=C1	REAL250004956740	0	35	0.0	-73.64	306.33	-0.56	-74.20
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=NC=CC=C2C=C1	REAL250004956741	0	35	0.0	-82.70	307.24	-0.37	-83.07
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004956742	0	40	0.0	-69.22	303.43	-0.03	-69.25
CS(=O)(=O)C1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956743	0	36	0.0	-80.57	301.53	-2.87	-83.44
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956744	0	36	0.0	-73.26	307.44	-1.75	-75.01
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004956745	0	30	0.0	-69.19	279.00	-1.87	-71.06
CCC1=NN(C)C(CC)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956746	0	39	0.0	-74.53	334.43	-1.02	-75.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004956747	0	30	0.0	-68.31	268.09	-2.77	-71.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004956748	0	37	0.0	-70.65	290.37	-0.21	-70.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004956749	0	29	0.0	-72.79	267.43	-0.75	-73.54
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004956750	0	35	0.0	-68.97	277.74	-2.59	-71.56
CN1N=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CN=C21	REAL250004956751	0	31	0.0	-69.02	283.16	-2.42	-71.44
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(SC=C2)S1	REAL250004956752	0	27	0.0	-70.70	273.99	-0.74	-71.44
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956753	0	30	0.0	-72.53	279.33	-0.01	-72.54
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956754	0	34	0.0	-68.93	296.49	-4.52	-73.45
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956755	0	36	0.0	-68.91	297.54	-2.50	-71.41
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956756	0	39	0.0	-68.14	314.77	-2.65	-70.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004956758	0	30	0.0	-67.14	272.73	-2.01	-69.15
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956760	0	34	0.0	-71.24	298.17	-5.33	-76.57
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1=CC=CC=C1	REAL250004956761	0	42	0.0	-69.07	342.01	2.02	-67.05
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CS1	REAL250004956762	0	29	0.0	-71.73	269.64	-2.82	-74.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004956763	0	27	0.0	-76.84	261.96	-1.51	-78.35
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956764	0	32	0.0	-68.02	295.88	-1.82	-69.84
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2=CC=CC=C2C1	REAL250004956765	0	37	0.0	-69.84	309.96	0.99	-68.85
CC1=CC=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CC=C12	REAL250004956766	0	35	0.0	-74.39	300.04	-0.33	-74.72
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956767	0	33	0.0	-76.86	292.06	-1.87	-78.73
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956768	0	36	0.0	-73.35	304.28	-0.72	-74.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=C(F)C=C21	REAL250004956769	0	32	0.0	-76.29	288.48	-0.64	-76.93
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956770	0	29	0.0	-64.23	262.42	-1.89	-66.12
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004956771	0	33	0.0	-70.37	281.96	-1.03	-71.40
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004956772	0	31	0.0	-65.07	272.80	-0.83	-65.90
N#CC1=CNC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C12	REAL250004956773	0	32	0.0	-69.04	295.68	-0.50	-69.54
CC1(C)COCCC1(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956775	0	39	0.0	-68.44	298.92	-5.02	-73.46
N[C@]1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC[C@H](O)C1	REAL250004956776	0	33	0.0	-71.33	276.31	-7.91	-79.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004956780	0	34	0.0	-73.66	291.34	-0.56	-74.22
N[C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956782	0	41	0.0	-68.60	322.92	-2.58	-71.18
NC(CCC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956783	0	37	0.0	-72.26	317.72	-3.74	-76.00
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956784	0	31	0.0	-70.72	275.83	-3.73	-74.45
N[C@H](CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956785	0	38	0.0	-69.88	323.53	-1.96	-71.84
N[C@@H](CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956786	0	38	0.0	-69.91	323.54	-1.96	-71.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004956787	1	33	0.0	-72.60	282.40	-6.19	-78.79
CCC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1=O	REAL250004956790	0	38	0.0	-69.31	309.45	-0.51	-69.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CC(=O)NC2=C1	REAL250004956791	0	32	0.0	-71.04	291.92	-3.95	-74.99
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC12CCOCC2	REAL250004956792	0	36	0.0	-64.72	306.27	-1.95	-66.67
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=CN=C1	REAL250004956793	0	37	0.0	-69.60	316.04	-2.17	-71.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004956794	0	30	0.0	-78.26	280.80	-0.96	-79.22
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC12CCC2	REAL250004956795	0	32	0.0	-64.92	285.40	-0.60	-65.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004956796	0	35	0.0	-70.06	289.72	-2.44	-72.50
COCC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCOCC1	REAL250004956797	0	41	0.0	-65.65	319.10	-3.33	-68.98
CC1(C)CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956798	0	37	0.0	-66.45	296.83	-4.08	-70.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004956799	0	33	0.0	-74.78	286.77	-1.18	-75.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004956800	0	34	0.0	-75.26	289.88	-0.58	-75.84
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956801	0	39	0.0	-69.52	307.99	-0.02	-69.54
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C[C@@H]21	REAL250004956802	0	37	0.0	-69.67	295.98	0.02	-69.65
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004956803	0	33	0.0	-75.88	291.04	-1.03	-76.91
CC1=CC(C2CCC2)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956804	0	39	0.0	-68.06	322.47	0.22	-67.84
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956805	0	30	0.0	-74.75	268.03	-2.54	-77.29
CC1=CC2=NC=CN=C2C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956806	0	34	0.0	-71.41	297.28	-2.08	-73.49
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956807	0	32	0.0	-70.65	286.30	-1.80	-72.45
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956808	0	39	0.0	-77.89	319.24	-1.90	-79.79
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC=CC1	REAL250004956809	0	37	0.0	-71.40	317.08	-0.19	-71.59
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956810	0	35	0.0	-70.36	307.75	-3.63	-73.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2C(CC1)C2(F)F	REAL250004956811	0	37	0.0	-70.02	297.98	0.21	-69.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004956812	0	32	0.0	-70.14	286.10	-3.75	-73.89
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL250004956813	0	41	0.0	-72.26	332.54	0.77	-71.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CCC2)C=C1	REAL250004956814	0	40	0.0	-72.36	336.51	2.37	-69.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004956815	0	30	0.0	-75.28	277.15	-2.49	-77.77
NC(CC1CCCCO1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956817	0	39	0.0	-67.58	317.26	-4.20	-71.78
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004956818	0	32	0.0	-67.45	290.44	-1.60	-69.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004956820	0	29	0.0	-69.85	259.47	-6.21	-76.06
CC1=C(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C	REAL250004956825	0	35	0.0	-72.97	301.23	-5.30	-78.27
CCN1N=CC(N)=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956826	0	36	0.0	-70.56	316.92	-3.58	-74.14
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956827	0	38	0.0	-67.84	303.75	-0.19	-68.03
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004956828	0	29	0.0	-72.97	274.43	-1.63	-74.60
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=C1	REAL250004956830	0	33	0.0	-77.10	294.91	-0.24	-77.34
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2N=C1	REAL250004956831	0	35	0.0	-72.10	308.96	-0.21	-72.31
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=COC2=C1	REAL250004956832	0	33	0.0	-75.95	294.89	-0.24	-76.19
CC(C)(C)C1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004956833	0	37	0.0	-73.70	321.83	-2.92	-76.62
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(C2CC2(F)F)C=C1	REAL250004956834	0	31	0.0	-79.55	292.10	-1.77	-81.32
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004956835	0	28	0.0	-68.98	263.75	-1.15	-70.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004956836	0	30	0.0	-69.22	278.11	-0.47	-69.69
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956837	0	32	0.0	-66.00	292.03	-4.95	-70.95
COCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC=C1	REAL250004956838	0	31	0.0	-71.35	280.07	-3.44	-74.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004956839	0	32	0.0	-72.99	294.42	-3.19	-76.18
CN1N=CC2=C1SC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2	REAL250004956841	0	30	0.0	-72.39	286.19	-2.12	-74.51
N#CC1=C2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN2N=C1	REAL250004956842	0	30	0.0	-66.80	288.99	-1.77	-68.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004956844	0	38	0.0	-64.60	275.55	1.10	-63.50
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956845	0	30	0.0	-71.44	269.94	-3.67	-75.11
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC(F)(F)C1	REAL250004956846	0	34	0.0	-69.74	301.81	-1.23	-70.97
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004956847	0	35	0.0	-71.61	295.31	-3.05	-74.66
CN1CCC2=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C21	REAL250004956848	0	39	0.0	-70.05	328.55	-0.73	-70.78
CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956849	0	42	0.0	-69.31	321.43	0.21	-69.10
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=NN1C	REAL250004956850	0	36	0.0	-72.91	312.34	-1.57	-74.48
CN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004956851	0	27	0.0	-71.45	255.73	-3.54	-74.99
CC1(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1(F)F	REAL250004956852	0	30	0.0	-67.11	264.83	-1.52	-68.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004956853	0	32	0.0	-71.83	287.64	-3.66	-75.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004956854	0	25	0.0	-72.51	253.67	-3.36	-75.87
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004956855	0	36	0.0	-73.91	294.12	-0.99	-74.90
NC(CC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956856	0	35	0.0	-67.73	307.99	-2.68	-70.41
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956862	0	30	0.0	-67.80	266.97	-3.19	-70.99
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC(F)(F)C1	REAL250004956864	0	32	0.0	-64.68	284.75	-4.33	-69.01
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956866	0	33	0.0	-68.00	280.71	-6.22	-74.22
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956869	0	35	0.0	-69.14	302.68	-4.95	-74.09
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1CC	REAL250004956870	0	36	0.0	-71.45	309.46	-1.41	-72.86
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004956871	0	31	0.0	-68.71	294.07	-0.15	-68.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004956872	0	35	0.0	-73.68	299.12	-1.07	-74.75
CCOCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956873	0	33	0.0	-73.94	308.57	-3.60	-77.54
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])N1C	REAL250004956874	0	35	0.0	-73.81	304.58	-0.92	-74.73
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956875	0	36	0.0	-66.21	296.31	-5.32	-71.53
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956876	0	35	0.0	-64.35	298.05	-4.54	-68.89
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004956877	0	38	0.0	-70.79	298.60	-1.93	-72.72
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004956878	0	32	0.0	-65.61	277.83	-3.52	-69.13
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004956879	0	32	0.0	-79.10	291.17	-0.66	-79.76
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004956882	0	32	0.0	-74.71	289.55	-2.66	-77.37
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956883	0	30	0.0	-76.04	285.70	-2.13	-78.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004956884	0	29	0.0	-70.23	270.07	-1.75	-71.98
CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOCC1	REAL250004956885	0	40	0.0	-67.90	308.73	-1.70	-69.60
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004956886	0	37	0.0	-70.48	307.24	-3.57	-74.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004956887	0	33	0.0	-70.90	289.44	-1.17	-72.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004956888	0	36	0.0	-68.96	297.72	-0.20	-69.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCCC2=C1	REAL250004956889	0	35	0.0	-72.78	304.95	-2.69	-75.47
CC(C)N1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1=O	REAL250004956890	0	40	0.0	-66.88	321.25	-1.47	-68.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004956891	0	35	0.0	-73.05	290.40	-2.23	-75.28
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004956893	0	32	0.0	-85.23	287.61	-3.66	-88.89
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCC2	REAL250004956894	0	38	0.0	-71.63	306.61	-3.36	-74.99
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCC2(CCC2)O1	REAL250004956895	0	41	0.0	-72.87	327.67	0.19	-72.68
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C[C@H]12	REAL250004956896	0	38	0.0	-69.42	308.35	-1.59	-71.01
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004956901	0	34	0.0	-70.22	287.60	0.72	-69.50
CC1(C)C2CCC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004956902	0	43	0.0	-67.85	320.39	0.64	-67.21
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C2O1	REAL250004956903	0	33	0.0	-77.29	292.43	-0.03	-77.32
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004956904	0	40	0.0	-69.21	313.79	0.63	-68.58
CCC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956905	0	38	0.0	-79.70	323.23	0.98	-78.72
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(Cl)C=C1	REAL250004956906	0	32	0.0	-65.88	296.86	-3.00	-68.88
[NH3+]CCS(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004956909	1	31	0.0	-66.63	285.71	-4.26	-70.89
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004956910	0	30	0.0	-73.53	278.04	0.13	-73.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC2CC2)=C1	REAL250004956911	0	38	0.0	-75.83	328.41	0.66	-75.17
COC1NC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1F	REAL250004956915	0	36	0.0	-66.92	302.58	-5.80	-72.72
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC2CCC1C2	REAL250004956916	0	39	0.0	-66.50	305.43	-2.60	-69.10
CC(F)(F)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956917	0	33	0.0	-73.98	298.59	0.37	-73.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004956918	0	30	0.0	-74.25	282.29	0.22	-74.03
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=CO1	REAL250004956919	0	33	0.0	-73.72	293.16	-1.03	-74.75
CC1=NC=C2CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC2=N1	REAL250004956920	0	38	0.0	-68.21	319.57	-0.95	-69.16
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956921	1	31	0.0	-69.35	278.14	-5.56	-74.91
CC1=CC(C)=CC(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956924	0	38	0.0	-71.13	322.92	-2.19	-73.32
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=N1	REAL250004956925	0	33	0.0	-69.71	294.37	-3.82	-73.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004956926	0	37	0.0	-70.97	291.33	-0.08	-71.05
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCNS1(=O)=O	REAL250004956927	0	35	0.0	-73.84	298.95	-6.61	-80.45
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004956928	0	32	0.0	-72.32	272.77	-3.66	-75.98
CN1N=CC2=C1CCNC2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956930	0	36	0.0	-73.81	306.24	-4.68	-78.49
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC1C1=CC=CC=C1	REAL250004956931	0	39	0.0	-67.46	330.58	-1.58	-69.04
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC(C(F)F)C1	REAL250004956933	0	32	0.0	-73.88	279.38	-4.29	-78.17
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956934	0	39	0.0	-65.08	308.86	-2.20	-67.28
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)(F)F	REAL250004956935	0	35	0.0	-64.43	284.71	-1.19	-65.62
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004956936	0	27	0.0	-65.94	263.56	-1.51	-67.45
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)C=N1	REAL250004956937	0	32	0.0	-69.54	278.37	-1.71	-71.25
CC1=CC(F)=CC(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956938	0	36	0.0	-70.59	312.53	0.68	-69.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004956939	0	34	0.0	-71.23	288.12	-1.67	-72.90
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004956940	0	33	0.0	-71.70	285.93	-1.06	-72.76
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956941	0	37	0.0	-72.85	299.44	-1.64	-74.49
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956942	0	35	0.0	-67.27	304.13	-0.90	-68.17
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004956943	0	34	0.0	-66.74	295.10	-1.98	-68.72
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CC1C1C2C1(F)F	REAL250004956946	0	35	0.0	-69.95	290.87	0.00	-69.95
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCCCC1	REAL250004956950	0	38	0.0	-68.17	289.38	-2.76	-70.93
CC1=CC(C)=C(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004956952	0	41	0.0	-68.77	318.39	-1.07	-69.84
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004956955	0	34	0.0	-71.17	286.48	-0.27	-71.44
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NC(C)=N1	REAL250004956956	0	31	0.0	-70.95	279.76	-2.69	-73.64
CCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1Cl	REAL250004956957	0	33	0.0	-71.07	302.66	-1.17	-72.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=NC=CC=C21	REAL250004956958	0	34	0.0	-73.65	299.31	-3.18	-76.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004956959	0	38	0.0	-69.04	308.97	-0.88	-69.92
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004956960	0	29	0.0	-71.53	269.94	-3.40	-74.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004956961	0	37	0.0	-71.26	312.62	-0.81	-72.07
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956962	0	32	0.0	-72.95	296.03	-2.08	-75.03
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1Cl	REAL250004956963	0	30	0.0	-71.15	281.17	-1.91	-73.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004956964	0	26	0.0	-64.43	253.09	-2.95	-67.38
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004956965	0	34	0.0	-70.20	287.52	0.75	-69.45
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956966	0	28	0.0	-82.64	269.98	-2.90	-85.54
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004956967	0	32	0.0	-76.87	281.23	-1.30	-78.17
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004956968	0	35	0.0	-67.78	284.78	-2.36	-70.14
COC1=CC=C(C(C)=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956969	0	38	0.0	-68.71	327.16	0.01	-68.70
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004956970	0	32	0.0	-74.00	291.54	-3.01	-77.01
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956971	0	28	0.0	-70.88	265.50	-2.40	-73.28
NC(CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956973	0	32	0.0	-65.36	294.47	-3.63	-68.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(F)=CC=C21	REAL250004956975	0	33	0.0	-72.02	293.24	1.14	-70.88
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004956976	0	29	0.0	-71.65	267.72	-3.88	-75.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1(F)F	REAL250004956977	0	31	0.0	-72.25	287.18	-1.06	-73.31
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1CCC1	REAL250004956978	0	39	0.0	-67.75	307.60	0.28	-67.47
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004956980	0	32	0.0	-74.70	284.92	-8.50	-83.20
CN1C=C2C(=N1)CCNC2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956981	0	36	0.0	-72.17	305.57	-4.71	-76.88
NOC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956984	0	36	0.0	-71.63	313.07	-1.46	-73.09
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004956985	0	34	0.0	-77.98	294.13	-3.07	-81.05
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956986	0	33	0.0	-71.43	290.43	-1.31	-72.74
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956987	0	33	0.0	-70.30	290.57	-1.27	-71.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC(Cl)=C1	REAL250004956988	0	30	0.0	-69.75	289.62	-1.35	-71.10
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004956989	0	37	0.0	-69.76	287.47	-0.21	-69.97
CC1=CC2=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C2C=C1	REAL250004956990	0	35	0.0	-70.89	308.06	-0.11	-71.00
COC1=C(F)C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1F	REAL250004956991	0	31	0.0	-75.40	289.40	-1.61	-77.01
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C2=COC=C2)=C1	REAL250004956992	0	33	0.0	-70.99	299.57	-1.35	-72.34
CCCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC=N1	REAL250004956993	0	32	0.0	-70.63	283.49	-4.45	-75.08
CC1(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])CCS1(=O)=O	REAL250004956994	0	36	0.0	-71.60	302.49	-4.39	-75.99
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956995	0	32	0.0	-72.57	278.89	-1.82	-74.39
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004956996	0	33	0.0	-74.77	286.72	-2.85	-77.62
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956997	0	39	0.0	-68.75	332.17	1.65	-67.10
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC1=O	REAL250004956998	0	36	0.0	-82.16	308.78	-1.02	-83.18
C=CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCOCC1	REAL250004956999	0	38	0.0	-64.56	295.87	-2.22	-66.78
CCCCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004957000	0	35	0.0	-72.82	317.53	-1.30	-74.12
CN1C=CC(N2C=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2)=N1	REAL250004957001	0	34	0.0	-82.89	310.75	-0.07	-82.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004957002	0	32	0.0	-78.56	294.19	-0.51	-79.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004957003	0	30	0.0	-77.22	269.18	-2.95	-80.17
CC1(C)CCC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957004	0	42	0.0	-68.51	317.27	0.21	-68.30
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1C(F)(F)F	REAL250004957005	0	28	0.0	-63.01	274.00	-1.69	-64.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004957006	0	35	0.0	-71.55	279.98	-2.42	-73.97
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC(C(F)F)CC1	REAL250004957007	0	38	0.0	-67.38	308.46	-3.39	-70.77
NC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(Cl)=C1	REAL250004957009	0	26	0.0	-66.90	263.64	-3.57	-70.47
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957010	0	31	0.0	-67.66	277.64	-5.61	-73.27
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2N1	REAL250004957011	0	39	0.0	-68.64	323.19	-0.41	-69.05
NC1=CC=C2NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=C1	REAL250004957013	0	33	0.0	-73.47	293.88	-3.55	-77.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004957014	0	36	0.0	-71.11	289.03	-3.05	-74.16
CC(=O)CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCC1	REAL250004957015	0	38	0.0	-80.56	309.23	-0.23	-80.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004957016	0	38	0.0	-66.76	310.07	-0.81	-67.57
CCC1=CN2C(=N1)C=CC=C2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957017	0	36	0.0	-72.25	311.38	0.97	-71.28
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957018	0	37	0.0	-77.66	304.04	-0.32	-77.98
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004957019	0	37	0.0	-72.82	306.39	0.33	-72.49
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCCCN1C=NN=N1	REAL250004957020	0	37	0.0	-79.90	323.20	-1.04	-80.94
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004957021	0	31	0.0	-68.69	285.59	-2.50	-71.19
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)NCC2=C1	REAL250004957022	0	34	0.0	-72.47	299.68	-4.06	-76.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCOC2)C=C1	REAL250004957023	0	38	0.0	-72.17	319.58	-0.52	-72.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004957024	0	36	0.0	-69.97	297.51	-0.52	-70.49
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C12	REAL250004957025	0	33	0.0	-74.41	285.46	-0.90	-75.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004957026	0	29	0.0	-72.76	265.48	-2.50	-75.26
CC1=C2N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CN2N=C1	REAL250004957027	0	32	0.0	-70.72	290.52	-1.68	-72.40
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCC2=CC=CC=C21	REAL250004957028	0	39	0.0	-70.73	317.69	-1.26	-71.99
CC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957031	0	38	0.0	-66.02	317.26	-2.02	-68.04
CCC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957033	0	41	0.0	-66.96	327.10	-1.63	-68.59
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCCO1	REAL250004957036	0	36	0.0	-72.06	293.80	-5.29	-77.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004957038	0	29	0.0	-79.49	275.38	-0.99	-80.48
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004957039	0	29	0.0	-72.73	275.47	-2.13	-74.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNCCS(=O)(=O)C1	REAL250004957041	0	35	0.0	-72.47	291.45	-7.80	-80.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004957042	0	31	0.0	-67.12	274.50	-3.19	-70.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CS2	REAL250004957043	0	33	0.0	-71.97	291.77	-1.39	-73.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004957044	0	30	0.0	-67.56	271.46	-0.48	-68.04
CC1(C)CCC(F)(F)CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957045	0	39	0.0	-63.70	305.72	-0.16	-63.86
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957046	0	33	0.0	-72.86	292.72	-1.03	-73.89
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957047	0	30	0.0	-70.13	273.91	-0.91	-71.04
CC1=C(C#N)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)S1	REAL250004957048	0	31	0.0	-76.27	299.09	-0.59	-76.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C([N+](=O)[O-])=C1	REAL250004957049	0	32	0.0	-80.90	291.28	0.59	-80.31
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NNC1=O	REAL250004957050	0	29	0.0	-66.31	265.91	-5.10	-71.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004957051	0	29	0.0	-77.99	267.34	-2.94	-80.93
CC1CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1C	REAL250004957052	0	42	0.0	-67.70	315.22	0.43	-67.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004957053	0	31	0.0	-71.21	277.15	-2.77	-73.98
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCC2CC21	REAL250004957054	0	36	0.0	-69.95	289.26	-3.29	-73.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCN1C1=CN=CC=N1	REAL250004957055	0	37	0.0	-68.20	307.89	-3.88	-72.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004957056	0	31	0.0	-71.36	277.71	-0.05	-71.41
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1C	REAL250004957057	0	33	0.0	-69.66	286.78	-1.27	-70.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C=C1C2CC3CC(C2)CC1C3	REAL250004957058	0	42	0.0	-70.21	319.60	1.24	-68.97
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957059	0	33	0.0	-66.12	286.48	-0.49	-66.61
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1F	REAL250004957060	0	36	0.0	-78.56	308.76	0.78	-77.78
CC(C)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957061	0	36	0.0	-76.44	310.12	0.82	-75.62
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004957062	0	33	0.0	-79.21	295.15	1.15	-78.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1=CC=CC=C1	REAL250004957063	0	33	0.0	-72.17	296.78	-0.32	-72.49
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957066	0	30	0.0	-67.18	277.58	-2.04	-69.22
CCN1C(C)=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004957067	0	36	0.0	-83.05	318.55	-1.33	-84.38
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC=CCC1	REAL250004957068	0	38	0.0	-71.81	310.82	-1.65	-73.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCOC1	REAL250004957069	0	38	0.0	-67.70	313.66	-0.71	-68.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004957070	0	35	0.0	-69.58	290.65	-1.50	-71.08
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957071	0	35	0.0	-70.13	307.23	-4.97	-75.10
CN1C=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004957075	0	29	0.0	-79.52	263.55	-2.32	-81.84
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957076	0	42	0.0	-68.48	333.04	0.86	-67.62
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957077	0	39	0.0	-68.62	316.03	0.65	-67.97
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2(C1)CCOCC2	REAL250004957078	0	40	0.0	-67.33	315.18	-5.05	-72.38
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004957081	1	32	0.0	-72.31	279.34	-5.04	-77.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC(=O)C2=C1	REAL250004957082	0	34	0.0	-83.91	301.15	-0.20	-84.11
CNC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957084	0	39	0.0	-73.52	319.37	-3.29	-76.81
CC1=CC2=CC=CN=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957088	0	35	0.0	-83.05	305.83	0.29	-82.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004957089	0	29	0.0	-81.07	265.51	0.01	-81.06
C[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004957090	0	33	0.0	-67.44	291.11	0.01	-67.43
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004957091	0	37	0.0	-70.65	311.39	1.23	-69.42
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)(F)F	REAL250004957092	0	35	0.0	-68.27	293.05	-0.76	-69.03
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957094	0	38	0.0	-66.07	310.85	-3.35	-69.42
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC2(CCC2)C1	REAL250004957095	0	39	0.0	-68.52	318.90	-2.58	-71.10
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004957096	0	31	0.0	-69.63	273.22	-0.81	-70.44
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004957097	0	31	0.0	-80.89	279.57	-2.57	-83.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004957099	0	33	0.0	-71.45	281.98	-3.86	-75.31
CC(N)(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)(F)F	REAL250004957100	0	28	0.0	-67.13	258.09	-5.51	-72.64
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC2=CC=CC=C21	REAL250004957102	0	36	0.0	-71.86	303.53	1.63	-70.23
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004957103	0	36	0.0	-70.05	315.58	-3.01	-73.06
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957104	0	36	0.0	-69.73	306.12	0.62	-69.11
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957105	0	33	0.0	-67.35	288.75	-3.79	-71.14
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1CC(F)F	REAL250004957107	0	33	0.0	-70.86	300.29	-1.88	-72.74
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C1CCC1	REAL250004957108	0	37	0.0	-71.16	313.40	-0.79	-71.95
COCCOCC=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957109	0	35	0.0	-74.68	310.19	-3.67	-78.35
CN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=C1CCOC2	REAL250004957110	0	35	0.0	-78.34	300.82	-3.55	-81.89
CC[C@H](CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004957111	0	38	0.0	-66.59	291.06	-0.69	-67.28
CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])N1C=NC=N1	REAL250004957112	0	32	0.0	-66.68	279.69	-0.76	-67.44
CC1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1C	REAL250004957113	0	36	0.0	-75.15	309.38	-1.52	-76.67
CC1=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004957116	0	30	0.0	-68.88	277.17	-0.87	-69.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004957117	0	30	0.0	-73.54	272.54	-1.37	-74.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004957118	0	33	0.0	-68.99	279.73	-0.29	-69.28
CC1(C)CCCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004957119	0	40	0.0	-71.76	316.63	-0.54	-72.30
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004957122	0	28	0.0	-75.94	276.95	-3.71	-79.65
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957123	0	34	0.0	-71.86	290.12	-2.61	-74.47
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CN=C1	REAL250004957124	0	33	0.0	-75.97	294.78	-2.30	-78.27
CCSC1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957125	0	40	0.0	-67.75	332.91	0.92	-66.83
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=N1	REAL250004957126	0	38	0.0	-68.52	327.28	-0.31	-68.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004957129	0	36	0.0	-68.77	303.53	-1.25	-70.02
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004957130	0	33	0.0	-70.46	293.82	-2.97	-73.43
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957131	0	37	0.0	-74.53	311.11	-1.02	-75.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004957132	0	33	0.0	-71.56	283.24	-1.11	-72.67
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957133	0	33	0.0	-70.88	293.60	-0.20	-71.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(OC(F)(F)F)C1	REAL250004957134	0	31	0.0	-65.45	286.67	-2.71	-68.16
CC1=CC2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C2C=C1	REAL250004957135	0	36	0.0	-73.83	312.84	1.77	-72.06
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCCC2=C1	REAL250004957136	0	38	0.0	-70.12	321.42	-0.48	-70.60
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCOCC2=C1	REAL250004957137	0	38	0.0	-70.89	321.49	-0.48	-71.37
CS(=O)(=O)C1=COC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957138	0	30	0.0	-79.63	290.87	-5.79	-85.42
CCN1N=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004957139	0	32	0.0	-71.64	283.16	-3.60	-75.24
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957140	0	38	0.0	-69.35	317.93	-4.97	-74.32
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957141	0	35	0.0	-69.38	297.66	-5.72	-75.10
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004957142	0	33	0.0	-73.03	277.92	-1.79	-74.82
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004957143	0	36	0.0	-68.08	298.74	-0.20	-68.28
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004957144	0	33	0.0	-68.82	289.51	-0.59	-69.41
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004957146	0	32	0.0	-70.08	284.41	-8.59	-78.67
NC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CS(=O)(=O)C1	REAL250004957146	1	32	0.0	-70.08	284.41	-8.59	-78.67
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN(C)C1=O	REAL250004957149	0	33	0.0	-69.56	291.21	-1.71	-71.27
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004957150	0	27	0.0	-71.58	272.13	-0.95	-72.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004957153	0	32	0.0	-67.98	277.20	-4.60	-72.58
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004957154	0	32	0.0	-66.25	277.07	-4.38	-70.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004957154	1	32	0.0	-66.25	277.07	-4.38	-70.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C2CC2)C1	REAL250004957156	0	38	0.0	-68.07	314.38	-1.56	-69.63
N#CC1=CN=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957157	0	27	0.0	-70.08	274.98	-2.29	-72.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004957158	0	32	0.0	-90.05	281.98	-2.37	-92.42
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1Cl	REAL250004957159	0	33	0.0	-68.96	301.97	0.69	-68.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004957160	0	37	0.0	-72.33	319.89	1.85	-70.48
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957164	0	32	0.0	-68.11	281.69	-6.02	-74.13
N#CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004957166	0	34	0.0	-69.26	315.47	0.65	-68.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004957167	0	36	0.0	-70.79	303.36	-0.47	-71.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004957171	0	34	0.0	-72.35	289.61	-0.40	-72.75
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957172	0	37	0.0	-66.44	288.60	-2.48	-68.92
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004957173	0	29	0.0	-68.84	262.75	0.14	-68.70
C=CCOCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)(C)C	REAL250004957174	0	43	0.0	-65.96	341.35	0.26	-65.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004957177	0	38	0.0	-68.55	301.99	-3.49	-72.04
NC1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1(F)F	REAL250004957177	1	38	0.0	-68.55	301.99	-3.49	-72.04
CN1N=CC(C(F)F)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957179	0	30	0.0	-75.65	274.62	-2.09	-77.74
CC1=NN(C2CCC2)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957180	0	37	0.0	-74.29	313.76	-0.18	-74.47
CC1(C)CCCOC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957181	0	40	0.0	-71.54	311.48	-0.89	-72.43
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004957182	0	36	0.0	-70.47	297.08	-0.87	-71.34
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957183	0	35	0.0	-72.52	296.21	-3.15	-75.67
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(Cl)=C1	REAL250004957184	0	28	0.0	-74.06	268.80	-4.70	-78.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004957185	0	31	0.0	-73.63	274.14	-2.11	-75.74
CC(=O)NC(COC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957186	0	40	0.0	-76.35	335.61	-3.40	-79.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C2=CC=CC=C21	REAL250004957191	0	32	0.0	-68.82	287.86	-0.80	-69.62
CCN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004957192	0	33	0.0	-77.97	290.39	-2.14	-80.11
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957193	0	34	0.0	-76.14	291.91	0.43	-75.71
CC(C)(C)N1C=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957194	0	39	0.0	-72.16	330.57	-0.76	-72.92
CCCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=NN1CC	REAL250004957195	0	38	0.0	-71.86	326.11	-2.11	-73.97
N#CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN2C=C1	REAL250004957196	0	31	0.0	-74.73	293.26	-1.09	-75.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004957197	0	29	0.0	-74.09	267.24	-2.66	-76.75
[NH3+]CCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004957198	0	33	0.0	-68.57	292.69	-3.58	-72.15
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004957199	0	37	0.0	-68.85	304.45	0.37	-68.48
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004957200	0	36	0.0	-67.97	293.45	-0.36	-68.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004957201	0	34	0.0	-67.74	289.25	-2.00	-69.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004957202	0	29	0.0	-72.52	273.04	-1.13	-73.65
CN1C=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957203	0	31	0.0	-74.16	281.49	-3.00	-77.16
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004957207	0	32	0.0	-76.95	291.11	-2.47	-79.42
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957209	0	39	0.0	-68.61	306.87	0.01	-68.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004957210	0	30	0.0	-70.35	272.75	-1.79	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004957215	0	32	0.0	-84.50	283.78	-4.65	-89.15
NC1=CC=C(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2)C=C1	REAL250004957216	0	36	0.0	-71.57	303.98	-0.86	-72.43
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004957220	0	36	0.0	-66.47	295.45	-0.92	-67.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004957223	0	33	0.0	-71.62	284.75	-1.27	-72.89
CN1C=C(C2=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CO2)C=N1	REAL250004957224	0	33	0.0	-74.18	307.51	-5.17	-79.35
CC(C)(C)C1=CC=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957225	0	38	0.0	-73.77	318.04	-0.70	-74.47
CC1=CN2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C2S1	REAL250004957226	0	30	0.0	-76.97	283.90	-0.71	-77.68
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOC1	REAL250004957227	0	34	0.0	-66.63	280.36	-2.94	-69.57
CC1=CC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C2C=C1	REAL250004957228	0	35	0.0	-70.95	308.08	-0.11	-71.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004957229	0	33	0.0	-66.38	275.17	-4.92	-71.30
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004957230	0	34	0.0	-79.76	301.34	-1.39	-81.15
CCC(CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957231	0	42	0.0	-69.16	343.70	2.81	-66.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004957232	0	39	0.0	-71.09	317.28	-0.24	-71.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC12CCC(F)(F)CC2	REAL250004957233	0	37	0.0	-67.67	309.48	0.37	-67.30
CC1CCOC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957234	0	34	0.0	-72.78	284.41	-2.01	-74.79
COC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957235	0	30	0.0	-76.90	292.52	-1.56	-78.46
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957236	0	38	0.0	-70.13	316.88	-0.64	-70.77
COC1CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1(C)C	REAL250004957237	0	40	0.0	-67.97	324.97	-1.42	-69.39
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957239	0	32	0.0	-64.97	280.47	-4.72	-69.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004957240	0	34	0.0	-71.51	296.47	-0.18	-71.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004957241	0	34	0.0	-73.27	286.38	-0.36	-73.63
C[C@H]1C2=CC=CC=C2O[C@H]1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957242	0	38	0.0	-74.52	318.46	0.14	-74.38
NC(CC1=CSC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957243	0	32	0.0	-68.03	291.75	-3.82	-71.85
CC(C)(C)[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957244	0	45	0.0	-62.18	320.82	0.65	-61.53
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C(F)F)=NN1C	REAL250004957245	0	33	0.0	-77.33	304.83	-2.20	-79.53
N[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])[C@@H]1CC2=CC=CC=C2O1	REAL250004957246	0	37	0.0	-71.25	316.80	-3.54	-74.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004957247	0	37	0.0	-68.96	311.09	-1.76	-70.72
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC(=O)N2	REAL250004957248	0	35	0.0	-70.89	299.41	-2.05	-72.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCNC2=O	REAL250004957249	0	34	0.0	-66.49	294.63	-4.55	-71.04
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NC=C1C(F)F	REAL250004957250	0	32	0.0	-73.12	291.24	-1.64	-74.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004957251	0	31	0.0	-69.90	266.60	-1.08	-70.98
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957252	0	30	0.0	-71.12	286.10	-2.17	-73.29
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(C2CCCO2)O1	REAL250004957253	0	39	0.0	-72.46	321.76	-2.04	-74.50
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004957254	0	32	0.0	-89.03	288.18	-2.52	-91.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004957255	0	34	0.0	-71.39	294.14	-3.63	-75.02
[NH3+]CCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004957256	0	37	0.0	-68.05	291.33	-0.05	-68.10
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004957257	0	35	0.0	-70.71	299.76	0.97	-69.74
CCCOCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957258	0	36	0.0	-70.13	306.29	-1.95	-72.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004957259	0	28	0.0	-68.80	262.17	-1.78	-70.58
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004957260	0	32	0.0	-72.69	281.16	-0.85	-73.54
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004957261	0	29	0.0	-72.50	275.09	-1.58	-74.08
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957262	0	41	0.0	-67.51	312.94	-0.09	-67.60
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C2	REAL250004957263	0	38	0.0	-68.63	316.81	-1.44	-70.07
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957264	0	35	0.0	-80.14	301.75	0.21	-79.93
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004957265	0	37	0.0	-80.79	300.03	-3.73	-84.52
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CO1	REAL250004957266	0	37	0.0	-67.82	295.70	-2.24	-70.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004957267	0	40	0.0	-67.14	301.77	0.51	-66.63
CC12CC(C(=O)[N-]S(=O)(=O)CC[NH3+])(CO1)CCC2	REAL250004957268	0	38	0.0	-69.27	300.46	-1.97	-71.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004957269	0	31	0.0	-70.27	274.54	-0.86	-71.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004957270	0	34	0.0	-69.80	285.73	-0.41	-70.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004957271	0	31	0.0	-73.39	275.50	-1.13	-74.52
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004957272	0	33	0.0	-86.89	293.28	0.33	-86.56
CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCCO1	REAL250004957273	0	34	0.0	-67.64	275.01	-1.98	-69.62
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004957276	0	33	0.0	-74.54	293.42	-3.59	-78.13
CN1C=NC2=C1CCCC2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957277	0	37	0.0	-77.09	308.42	0.40	-76.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004957278	0	29	0.0	-69.98	265.37	-2.42	-72.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004957280	0	31	0.0	-76.77	269.33	-1.47	-78.24
NC1=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004957281	0	29	0.0	-73.24	269.52	-3.10	-76.34
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957282	0	33	0.0	-72.05	290.71	-2.45	-74.50
CC1=NC=NC2=C1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004957283	0	38	0.0	-67.66	315.70	-0.35	-68.01
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957284	0	38	0.0	-68.85	303.33	-0.33	-69.18
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957285	0	39	0.0	-68.93	323.15	-1.77	-70.70
CC1C(=O)N(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)C1C	REAL250004957286	0	36	0.0	-77.15	314.77	-2.35	-79.50
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004957287	0	27	0.0	-66.43	274.81	-1.00	-67.43
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)(F)F	REAL250004957288	0	32	0.0	-68.32	280.45	-1.23	-69.55
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957289	0	37	0.0	-69.76	306.19	0.26	-69.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004957292	0	37	0.0	-69.35	295.40	-0.04	-69.39
CC1COC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004957293	0	35	0.0	-79.99	301.15	0.18	-79.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004957296	0	37	0.0	-69.90	302.78	0.39	-69.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004957297	0	34	0.0	-70.25	294.33	-2.89	-73.14
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1COCC2=CC=CC=C21	REAL250004957303	0	38	0.0	-69.43	313.11	-0.73	-70.16
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CN12	REAL250004957304	0	33	0.0	-68.43	286.61	-1.14	-69.57
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCCCC1(F)F	REAL250004957305	0	39	0.0	-65.90	305.68	0.09	-65.81
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=NS1	REAL250004957308	0	28	0.0	-70.33	267.06	-5.73	-76.06
CC12CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])(C1)CO2	REAL250004957310	0	35	0.0	-70.13	290.47	-2.40	-72.53
CC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCS1(=O)=O	REAL250004957311	0	36	0.0	-73.71	308.89	-4.24	-77.95
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004957312	0	40	0.0	-69.38	304.31	0.39	-68.99
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004957316	0	40	0.0	-68.28	313.46	0.65	-67.63
[NH3+]CCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004957317	0	35	0.0	-69.11	291.08	-4.10	-73.21
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1	REAL250004957323	0	32	0.0	-71.48	287.59	-4.21	-75.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=C2)=N1	REAL250004957325	0	32	0.0	-69.93	294.24	-1.47	-71.40
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C#N	REAL250004957326	0	30	0.0	-67.73	280.58	-2.07	-69.80
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2=CC=CC=C2N1	REAL250004957330	0	36	0.0	-69.58	305.04	-1.43	-71.01
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957332	0	32	0.0	-67.38	287.50	-4.41	-71.79
NC1=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004957333	0	29	0.0	-77.96	264.09	-3.19	-81.15
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004957337	0	31	0.0	-75.49	289.17	-5.72	-81.21
NCC1=NC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004957337	1	31	0.0	-75.49	289.17	-5.72	-81.21
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957339	0	32	0.0	-72.69	282.22	-5.44	-78.13
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957339	1	32	0.0	-72.69	282.22	-5.44	-78.13
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(C#N)C=C1	REAL250004957342	0	34	0.0	-67.19	305.50	0.33	-66.86
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957343	0	32	0.0	-71.43	280.96	-5.30	-76.73
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957343	1	32	0.0	-71.43	280.96	-5.30	-76.73
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957345	0	29	0.0	-71.44	266.05	-4.86	-76.30
CS(=O)(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957347	0	34	0.0	-76.05	307.72	-8.18	-84.23
[NH3+]CCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004957350	0	31	0.0	-66.88	264.72	-3.51	-70.39
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004957351	0	37	0.0	-74.39	302.38	-0.99	-75.38
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004957353	0	29	0.0	-69.07	277.01	-0.96	-70.03
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004957354	0	35	0.0	-74.24	290.53	-1.32	-75.56
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004957355	0	29	0.0	-74.56	267.79	-0.14	-74.70
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004957356	0	36	0.0	-66.14	297.15	-0.25	-66.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004957358	0	34	0.0	-70.06	289.97	-0.31	-70.37
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCNC2=CC=CC=C21	REAL250004957360	0	39	0.0	-68.10	317.26	-0.87	-68.97
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(C(C)[NH3+])=N1	REAL250004957370	0	34	0.0	-71.29	306.07	-5.08	-76.37
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(C(C)N)=N1	REAL250004957370	1	34	0.0	-71.29	306.07	-5.08	-76.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004957372	0	38	0.0	-71.14	307.65	-6.28	-77.42
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1CN[C@@H]2COC[C@H]2O1	REAL250004957372	1	38	0.0	-71.14	307.65	-6.28	-77.42
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004957373	0	36	0.0	-70.43	296.91	-0.15	-70.58
CN1C=C(SCC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957374	0	31	0.0	-71.13	291.49	-2.27	-73.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004957377	0	33	0.0	-72.40	294.88	0.43	-71.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004957378	0	31	0.0	-68.02	280.21	-0.56	-68.58
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC2=N1	REAL250004957379	0	33	0.0	-69.87	293.66	0.01	-69.86
NC(=O)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957380	0	31	0.0	-78.98	284.42	-4.30	-83.28
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004957382	0	36	0.0	-67.60	305.22	-1.22	-68.82
NC1=C2C=CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=C1	REAL250004957383	0	36	0.0	-73.41	315.78	-1.20	-74.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004957385	0	29	0.0	-70.30	266.82	-2.58	-72.88
CCC1=CC=CC(CC)=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957386	0	42	0.0	-67.98	336.12	1.68	-66.30
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957387	0	42	0.0	-68.43	310.51	0.28	-68.15
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957388	0	42	0.0	-68.08	319.30	0.53	-67.55
CC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C=CNC2=N1	REAL250004957389	0	32	0.0	-75.86	287.39	-2.24	-78.10
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957390	0	34	0.0	-67.50	285.13	-4.52	-72.02
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(F)=C1	REAL250004957391	0	31	0.0	-76.93	286.31	-4.29	-81.22
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957392	0	36	0.0	-69.76	294.02	-0.50	-70.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004957395	0	36	0.0	-65.28	299.86	-4.13	-69.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNCC2=NC=CN2C1	REAL250004957395	1	36	0.0	-65.28	299.86	-4.13	-69.41
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CO1	REAL250004957398	0	37	0.0	-69.11	303.54	-2.02	-71.13
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004957399	0	38	0.0	-72.41	311.21	-0.90	-73.31
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(F)=C1F	REAL250004957400	0	31	0.0	-66.05	287.37	-1.72	-67.77
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004957401	0	33	0.0	-77.27	284.48	-3.79	-81.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004957402	0	35	0.0	-67.23	284.23	-1.44	-68.67
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957403	0	32	0.0	-66.47	285.62	-3.22	-69.69
CC1CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957404	0	39	0.0	-68.70	300.96	0.06	-68.64
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1Cl	REAL250004957405	0	33	0.0	-68.28	298.38	0.37	-67.91
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957406	0	30	0.0	-68.38	271.77	-1.22	-69.60
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])N1C=CC(C2CC2)=N1	REAL250004957407	0	37	0.0	-68.48	317.14	-0.74	-69.22
CCCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004957408	0	33	0.0	-75.37	307.17	-1.39	-76.76
CC1=NNC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1Cl	REAL250004957409	0	27	0.0	-67.91	263.36	-3.76	-71.67
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(Cl)N=C1C	REAL250004957410	0	32	0.0	-74.12	291.67	-1.38	-75.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004957411	0	33	0.0	-75.82	300.61	-1.08	-76.90
CC12CC(C(=O)[N-]S(=O)(=O)CC[NH3+])(C1)CCO2	REAL250004957412	0	35	0.0	-69.72	286.30	-2.42	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004957413	0	30	0.0	-71.31	284.31	-2.31	-73.62
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCCNC1=O	REAL250004957414	0	37	0.0	-63.31	288.29	-3.71	-67.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004957415	0	43	0.0	-70.19	319.90	0.97	-69.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004957416	0	40	0.0	-69.78	313.79	0.64	-69.14
CC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCS1	REAL250004957417	0	34	0.0	-67.69	290.24	-0.57	-68.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004957418	0	35	0.0	-77.43	305.00	-1.33	-78.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004957419	0	33	0.0	-69.92	284.11	-0.51	-70.43
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)CC1	REAL250004957423	0	36	0.0	-71.87	306.27	-4.30	-76.17
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N2C=CC=CC2=N1	REAL250004957424	0	33	0.0	-78.84	287.70	0.02	-78.82
COC12CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])(CC1)C2	REAL250004957425	0	38	0.0	-71.71	307.58	-1.94	-73.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004957426	0	39	0.0	-72.62	302.38	-1.35	-73.97
COC1CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957427	0	37	0.0	-70.37	310.96	-1.75	-72.12
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004957428	0	37	0.0	-69.92	318.82	-1.30	-71.22
CC1=CC=C(C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2CC2)C=C1	REAL250004957429	0	40	0.0	-69.70	334.12	2.53	-67.17
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N2C=CC=CC2=N1	REAL250004957430	0	36	0.0	-78.49	309.18	0.75	-77.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004957434	0	29	0.0	-74.48	278.19	-1.66	-76.14
N#CC1=CC=CC(CC(N)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957435	0	36	0.0	-68.80	324.72	-2.34	-71.14
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=NO1	REAL250004957439	0	32	0.0	-71.95	282.90	-1.79	-73.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004957440	0	37	0.0	-72.67	301.93	-4.14	-76.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004957440	1	37	0.0	-72.67	301.93	-4.14	-76.81
N[C@]1(C(=O)[N-]S(=O)(=O)CC[NH3+])C[C@H]1C1=CC=CC=C1	REAL250004957444	0	36	0.0	-68.02	307.53	-2.16	-70.18
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004957445	0	34	0.0	-75.97	290.93	-2.20	-78.17
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])CC(C)O1	REAL250004957446	0	40	0.0	-69.02	317.18	-1.52	-70.54
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CC2	REAL250004957447	0	35	0.0	-78.60	300.23	-1.60	-80.20
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004957448	0	29	0.0	-69.17	265.53	-3.43	-72.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CCC2)C1=O	REAL250004957449	0	37	0.0	-80.39	312.17	-0.14	-80.53
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004957450	0	33	0.0	-85.52	294.15	-2.39	-87.91
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957451	0	34	0.0	-66.15	284.88	-4.81	-70.96
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CS1	REAL250004957452	0	30	0.0	-69.96	274.97	-0.79	-70.75
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004957453	0	35	0.0	-70.68	309.33	-2.54	-73.22
C[C@H]1C(=O)N(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)[C@H]1C	REAL250004957454	0	36	0.0	-76.98	309.08	-2.48	-79.46
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NN1C	REAL250004957455	0	36	0.0	-77.16	311.41	-1.51	-78.67
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957456	0	36	0.0	-71.59	309.20	-0.88	-72.47
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NO1	REAL250004957458	0	35	0.0	-71.38	305.64	-1.07	-72.45
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004957460	0	34	0.0	-70.31	294.34	-2.89	-73.20
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957461	0	33	0.0	-71.75	293.48	-0.99	-72.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CC=N2)=N1	REAL250004957462	0	32	0.0	-69.72	296.80	-2.67	-72.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CN=CC=C21	REAL250004957463	0	32	0.0	-69.79	287.58	-0.65	-70.44
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957465	0	32	0.0	-69.12	272.02	-1.77	-70.89
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2CC2C1	REAL250004957466	0	32	0.0	-64.95	280.89	-0.86	-65.81
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957467	0	38	0.0	-67.20	309.88	-1.61	-68.81
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957468	0	34	0.0	-64.12	284.35	-4.45	-68.57
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)(F)C1	REAL250004957469	0	29	0.0	-64.93	261.63	-4.92	-69.85
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004957470	0	32	0.0	-72.68	275.21	-4.62	-77.30
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957471	0	34	0.0	-80.00	290.02	-3.74	-83.74
CC1CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)O1	REAL250004957472	0	37	0.0	-67.62	298.65	-2.15	-69.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004957473	0	24	0.0	-70.89	245.20	-2.63	-73.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004957474	0	29	0.0	-72.70	275.16	-1.32	-74.02
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(F)=C1	REAL250004957475	0	27	0.0	-66.13	259.88	-1.46	-67.59
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])[C@@H]1C(F)F	REAL250004957476	0	33	0.0	-65.16	280.64	-0.90	-66.06
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004957477	0	32	0.0	-89.03	288.18	-2.52	-91.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004957478	0	33	0.0	-73.92	290.70	-0.95	-74.87
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004957479	0	32	0.0	-67.07	283.88	-5.86	-72.93
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957480	0	35	0.0	-68.00	300.55	-1.06	-69.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004957481	0	34	0.0	-68.63	292.70	-0.27	-68.90
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004957482	0	33	0.0	-74.22	282.24	-0.43	-74.65
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957484	0	33	0.0	-68.24	274.23	-5.84	-74.08
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC2CC2C1	REAL250004957488	0	36	0.0	-68.70	294.42	-3.13	-71.83
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@H]1CC(=O)NC2	REAL250004957490	0	36	0.0	-71.54	297.24	-5.87	-77.41
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004957491	0	33	0.0	-76.87	292.84	0.35	-76.52
CCOC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CS1	REAL250004957492	0	31	0.0	-77.66	288.32	-0.99	-78.65
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004957493	0	34	0.0	-71.02	295.68	0.80	-70.22
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957495	0	38	0.0	-61.25	305.01	-2.31	-63.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(Cl)C=C1	REAL250004957496	0	31	0.0	-63.96	284.47	1.51	-62.45
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957497	0	38	0.0	-65.87	303.56	-2.38	-68.25
O=C(CC1CCCOCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957498	0	41	0.0	-62.51	312.87	-0.17	-62.68
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957499	0	43	0.0	-65.19	326.49	1.99	-63.20
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957500	0	35	0.0	-66.30	306.48	0.11	-66.19
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004957501	0	33	0.0	-75.42	286.16	-1.87	-77.29
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957502	0	36	0.0	-62.80	308.45	0.55	-62.25
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1(C)C	REAL250004957503	0	43	0.0	-64.99	333.05	2.23	-62.76
CC(C)CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004957504	0	45	0.0	-62.19	339.46	2.98	-59.21
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(N)=N1	REAL250004957513	0	33	0.0	-69.48	283.95	-2.32	-71.80
C[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)N1C=NN=N1	REAL250004957517	0	32	0.0	-67.77	278.40	-1.48	-69.25
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957518	0	34	0.0	-64.47	289.57	-3.12	-67.59
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957519	0	36	0.0	-63.89	298.78	-2.28	-66.17
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004957521	0	38	0.0	-63.55	306.71	1.37	-62.18
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(F)=C1	REAL250004957522	0	32	0.0	-69.70	293.54	1.41	-68.29
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=N1	REAL250004957525	0	34	0.0	-73.08	299.86	-3.95	-77.03
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957526	0	34	0.0	-78.53	298.51	-4.13	-82.66
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957527	0	37	0.0	-62.50	313.05	1.62	-60.88
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC(Cl)=N1	REAL250004957528	0	27	0.0	-64.44	270.38	-1.71	-66.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1F	REAL250004957529	0	33	0.0	-66.08	290.21	-0.35	-66.43
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004957530	0	36	0.0	-64.65	292.20	-0.56	-65.21
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004957531	0	35	0.0	-67.43	302.78	-0.76	-68.19
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957532	0	40	0.0	-63.62	323.24	2.08	-61.54
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CCC[C@H]1C1CC1	REAL250004957533	0	41	0.0	-65.65	321.65	2.39	-63.26
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957534	0	38	0.0	-69.61	305.47	-0.30	-69.91
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CCCC21	REAL250004957535	0	38	0.0	-66.75	299.57	1.56	-65.19
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CS1	REAL250004957536	0	33	0.0	-68.87	296.72	-0.74	-69.61
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2CC2CC1	REAL250004957537	0	41	0.0	-64.08	306.61	2.09	-61.99
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957538	0	41	0.0	-62.38	316.07	2.25	-60.13
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957546	0	39	0.0	-63.39	323.21	0.35	-63.04
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957548	0	39	0.0	-68.97	328.32	-1.52	-70.49
CN1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)NCC1=O	REAL250004957550	0	37	0.0	-64.35	305.14	-4.46	-68.81
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957554	0	36	0.0	-66.14	306.83	-2.32	-68.46
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004957559	1	33	0.0	-68.98	288.33	-3.29	-72.27
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957560	0	33	0.0	-65.08	278.80	-2.83	-67.91
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004957563	0	35	0.0	-61.23	303.09	-2.01	-63.24
CSCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957564	0	31	0.0	-61.83	274.69	-0.19	-62.02
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957565	0	37	0.0	-65.87	309.35	1.00	-64.87
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC2(CCC2)C1	REAL250004957568	0	40	0.0	-63.60	315.24	-1.30	-64.90
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957575	0	39	0.0	-62.50	321.01	-3.58	-66.08
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NC2=C1CCN2	REAL250004957583	0	36	0.0	-66.52	301.03	-0.68	-67.20
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957594	0	33	0.0	-59.04	296.43	-2.52	-61.56
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC(CN)=C1	REAL250004957595	1	36	0.0	-67.06	305.76	-2.66	-69.72
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957596	0	37	0.0	-63.59	313.60	-0.63	-64.22
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=CNN=C21	REAL250004957597	0	34	0.0	-84.68	294.84	-0.25	-84.93
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2NN=CC2=CC=C1	REAL250004957597	1	34	0.0	-70.81	292.01	-0.25	-71.06
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2N=CC=CN2N=C1	REAL250004957598	0	33	0.0	-78.94	291.45	-0.18	-79.12
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957599	0	34	0.0	-68.06	299.76	1.30	-66.76
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1(Cl)Cl	REAL250004957600	0	28	0.0	-60.40	270.76	0.44	-59.96
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004957601	0	33	0.0	-66.24	292.69	-0.67	-66.91
NCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CO1	REAL250004957605	0	32	0.0	-65.26	278.93	-6.83	-72.09
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957615	0	34	0.0	-62.95	301.75	1.47	-61.48
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2CCCC2=C1	REAL250004957616	0	38	0.0	-69.36	313.28	2.90	-66.46
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957617	0	42	0.0	-63.11	327.71	2.65	-60.46
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957618	0	37	0.0	-66.92	302.72	2.28	-64.64
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957619	0	38	0.0	-69.17	322.45	1.61	-67.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC(F)=C1F	REAL250004957620	0	31	0.0	-73.25	278.44	1.09	-72.16
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957621	0	37	0.0	-64.73	307.04	2.09	-62.64
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957622	0	40	0.0	-64.17	308.46	1.60	-62.57
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957623	0	40	0.0	-65.86	313.20	1.70	-64.16
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957624	0	43	0.0	-63.15	323.77	2.21	-60.94
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1(C)C	REAL250004957625	0	40	0.0	-64.05	312.33	2.20	-61.85
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957626	0	40	0.0	-63.92	327.78	2.82	-61.10
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957627	0	39	0.0	-63.96	311.78	1.42	-62.54
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957628	0	33	0.0	-67.60	279.47	-0.24	-67.84
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957629	0	30	0.0	-79.04	271.48	-4.33	-83.37
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2=CC=CC=C21	REAL250004957630	0	35	0.0	-66.90	295.25	2.09	-64.81
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=C1F	REAL250004957631	0	34	0.0	-64.31	294.43	1.69	-62.62
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957632	0	37	0.0	-64.88	311.53	2.24	-62.64
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=C1	REAL250004957633	0	38	0.0	-65.85	313.00	0.90	-64.95
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957634	0	33	0.0	-67.48	279.62	-0.28	-67.76
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957635	0	40	0.0	-64.98	333.01	3.17	-61.81
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957636	0	30	0.0	-64.82	264.24	-1.08	-65.90
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957637	0	40	0.0	-65.42	332.94	2.90	-62.52
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957638	0	33	0.0	-65.51	284.17	-0.14	-65.65
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCCC1	REAL250004957639	0	40	0.0	-66.39	303.87	1.59	-64.80
CC(C)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957640	0	40	0.0	-64.91	322.74	2.50	-62.41
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC=CCC1	REAL250004957641	0	35	0.0	-65.05	284.13	0.97	-64.08
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957642	0	38	0.0	-68.19	322.81	0.72	-67.47
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957643	0	38	0.0	-68.58	324.60	1.87	-66.71
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957644	0	35	0.0	-71.82	302.23	-2.23	-74.05
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957645	0	36	0.0	-65.77	307.26	0.35	-65.42
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957646	0	36	0.0	-64.55	310.33	0.50	-64.05
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957647	0	34	0.0	-72.21	292.76	-1.21	-73.42
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957648	0	40	0.0	-64.88	328.30	2.75	-62.13
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC(Cl)=N1	REAL250004957649	0	30	0.0	-65.76	280.30	-0.51	-66.27
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957650	0	30	0.0	-59.46	269.59	-0.27	-59.73
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957651	0	37	0.0	-63.89	311.11	-0.83	-64.72
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957652	0	36	0.0	-67.33	308.73	1.36	-65.97
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957653	0	37	0.0	-62.56	302.71	-2.27	-64.83
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=C1OCC2	REAL250004957654	0	36	0.0	-77.28	303.12	1.66	-75.62
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2OCCC2=C1	REAL250004957655	0	36	0.0	-67.46	303.64	0.84	-66.62
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC(C2CC2)=NN1	REAL250004957656	0	35	0.0	-66.06	301.17	-0.65	-66.71
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957657	0	27	0.0	-58.09	261.78	-0.26	-58.35
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957658	0	34	0.0	-64.16	295.56	1.73	-62.43
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957659	0	37	0.0	-69.74	310.93	0.55	-69.19
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NOC2=C1CCCC2	REAL250004957660	0	37	0.0	-69.06	306.40	0.84	-68.22
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC=N1	REAL250004957661	0	27	0.0	-68.58	253.30	-2.21	-70.79
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(F)=C1	REAL250004957662	0	34	0.0	-74.52	294.15	1.70	-72.82
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957663	0	40	0.0	-63.76	326.86	2.86	-60.90
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957664	0	37	0.0	-64.44	307.27	2.11	-62.33
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(Cl)O1	REAL250004957665	0	28	0.0	-64.37	267.67	-0.53	-64.90
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957666	0	34	0.0	-62.75	301.51	1.31	-61.44
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOCC1	REAL250004957667	0	35	0.0	-64.87	283.18	-1.30	-66.17
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(F)C(F)=C1	REAL250004957668	0	31	0.0	-66.52	280.89	1.09	-65.43
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC(F)=CC=C1F	REAL250004957669	0	31	0.0	-67.41	278.55	1.09	-66.32
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NO1	REAL250004957670	0	34	0.0	-69.12	298.87	-1.69	-70.81
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC=C1	REAL250004957671	0	28	0.0	-67.36	258.91	-0.13	-67.49
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957672	0	36	0.0	-63.63	306.36	0.61	-63.02
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957673	0	34	0.0	-72.60	293.55	1.69	-70.91
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957674	0	36	0.0	-70.79	308.25	1.40	-69.39
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957675	0	38	0.0	-70.86	319.08	1.23	-69.63
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C	REAL250004957676	0	38	0.0	-68.13	311.61	0.98	-67.15
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957677	0	33	0.0	-65.97	287.05	-0.24	-66.21
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957678	0	43	0.0	-62.80	321.67	2.21	-60.59
O=C(COC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957679	0	38	0.0	-67.81	309.37	0.88	-66.93
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957680	0	34	0.0	-65.42	288.79	1.63	-63.79
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957681	0	40	0.0	-63.10	306.60	1.54	-61.56
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1F	REAL250004957682	0	34	0.0	-73.26	292.45	1.66	-71.60
CCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957683	0	34	0.0	-62.44	285.48	-1.39	-63.83
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(Cl)C=CS1	REAL250004957684	0	28	0.0	-66.42	272.49	0.38	-66.04
O=C(CC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957685	0	35	0.0	-63.68	285.07	-1.29	-64.97
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957686	0	38	0.0	-63.94	306.01	1.80	-62.14
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957687	0	34	0.0	-69.09	291.54	0.30	-68.79
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004957688	0	33	0.0	-79.92	292.41	2.42	-77.50
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC([N+](=O)[O-])=C1	REAL250004957689	0	33	0.0	-70.73	295.94	1.66	-69.07
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1Cl	REAL250004957690	0	31	0.0	-69.66	280.73	1.44	-68.22
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(F)C=C1	REAL250004957691	0	31	0.0	-64.03	274.15	1.06	-62.97
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN=C1	REAL250004957692	0	30	0.0	-65.19	262.72	-0.78	-65.97
CCCCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957693	0	45	0.0	-63.65	358.95	3.24	-60.41
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957694	0	31	0.0	-63.46	280.35	0.69	-62.77
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957695	0	35	0.0	-74.48	295.52	1.36	-73.12
CCCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957696	0	42	0.0	-63.31	337.45	2.46	-60.85
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C([N+](=O)[O-])C=C1	REAL250004957697	0	33	0.0	-61.93	295.92	1.67	-60.26
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC=C1	REAL250004957698	0	31	0.0	-65.60	275.68	0.53	-65.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004957699	0	31	0.0	-67.60	280.61	0.68	-66.92
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC(Cl)=C1	REAL250004957700	0	31	0.0	-69.21	284.93	1.47	-67.74
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957701	0	35	0.0	-67.79	297.15	0.31	-67.48
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1F	REAL250004957702	0	31	0.0	-74.80	272.75	1.02	-73.78
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957703	0	31	0.0	-70.32	268.20	0.96	-69.36
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957704	0	37	0.0	-63.79	311.36	2.36	-61.43
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCC1	REAL250004957705	0	37	0.0	-66.59	292.74	1.10	-65.49
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CO1	REAL250004957706	0	31	0.0	-68.64	268.94	-0.38	-69.02
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957707	0	35	0.0	-64.25	285.47	1.10	-63.15
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957708	0	38	0.0	-72.10	323.26	0.68	-71.42
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)S1	REAL250004957709	0	34	0.0	-66.16	297.55	1.35	-64.81
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957710	0	39	0.0	-71.60	326.68	-4.33	-75.93
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957711	0	37	0.0	-62.79	309.65	-2.07	-64.86
CS(=O)(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957712	0	35	0.0	-68.32	308.50	-5.30	-73.62
CN(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)S(C)(=O)=O	REAL250004957713	0	35	0.0	-61.29	304.31	-3.94	-65.23
CN(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(=O)C1CC1	REAL250004957714	0	38	0.0	-72.33	318.45	0.17	-72.16
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957715	0	38	0.0	-74.27	320.84	-1.17	-75.44
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957716	0	31	0.0	-72.25	267.33	0.47	-71.78
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957717	0	38	0.0	-62.44	301.02	-0.56	-63.00
CC(=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957718	0	38	0.0	-64.19	319.88	2.82	-61.37
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957719	0	40	0.0	-67.54	327.90	2.91	-64.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957720	0	34	0.0	-68.28	289.14	1.68	-66.60
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957721	0	35	0.0	-71.11	297.22	0.30	-70.81
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957722	0	38	0.0	-64.88	319.63	0.88	-64.00
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2OCOC2=C1	REAL250004957723	0	34	0.0	-68.05	293.77	-0.32	-68.37
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957724	0	32	0.0	-63.83	288.55	1.39	-62.44
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957725	0	34	0.0	-66.20	283.64	1.59	-64.61
O=C(CC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957726	0	37	0.0	-63.60	293.31	1.19	-62.41
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957727	0	39	0.0	-70.03	318.84	1.37	-68.66
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957728	0	37	0.0	-66.42	305.02	2.25	-64.17
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957729	0	37	0.0	-69.03	310.55	2.31	-66.72
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957730	0	40	0.0	-63.78	315.81	1.97	-61.81
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957731	0	38	0.0	-67.42	319.01	1.24	-66.18
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957732	0	38	0.0	-72.60	316.93	2.32	-70.28
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC(F)=C1	REAL250004957733	0	31	0.0	-70.18	274.61	1.03	-69.15
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CS1	REAL250004957734	0	28	0.0	-66.80	258.78	-0.11	-66.91
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(F)C=C1F	REAL250004957735	0	31	0.0	-69.79	279.15	1.09	-68.70
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C	REAL250004957736	0	37	0.0	-66.57	301.08	2.15	-64.42
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957737	0	31	0.0	-63.15	280.10	0.53	-62.62
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957738	0	37	0.0	-67.83	310.63	2.43	-65.40
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957739	0	42	0.0	-62.82	327.63	2.70	-60.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=C1	REAL250004957740	0	37	0.0	-66.19	305.01	2.26	-63.93
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004957741	0	34	0.0	-67.24	302.09	1.48	-65.76
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957742	0	38	0.0	-72.58	316.31	2.03	-70.55
CC(C)SCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957743	0	34	0.0	-65.66	292.76	0.51	-65.15
CCCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957744	0	37	0.0	-64.92	317.48	1.47	-63.45
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957745	0	37	0.0	-72.76	315.32	0.65	-72.11
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957746	0	34	0.0	-66.68	295.54	1.61	-65.07
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957747	0	38	0.0	-68.14	319.12	2.08	-66.06
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957748	0	34	0.0	-68.74	289.15	1.67	-67.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C	REAL250004957749	0	37	0.0	-71.19	306.57	2.17	-69.02
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957750	0	41	0.0	-64.35	314.65	2.11	-62.24
CCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957751	0	40	0.0	-63.76	323.32	3.40	-60.36
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957752	0	38	0.0	-68.98	316.67	1.97	-67.01
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957753	0	38	0.0	-66.46	319.63	0.89	-65.57
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957754	0	43	0.0	-63.49	332.30	2.55	-60.94
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957755	0	31	0.0	-66.91	272.15	-1.32	-68.23
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957756	0	37	0.0	-63.39	316.70	-1.34	-64.73
CSC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957757	0	31	0.0	-66.44	271.72	-0.39	-66.83
CCSCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957758	0	34	0.0	-61.82	296.15	0.69	-61.13
CCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957759	0	39	0.0	-63.32	315.95	1.68	-61.64
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)O1	REAL250004957760	0	34	0.0	-69.14	290.85	0.45	-68.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1F	REAL250004957761	0	34	0.0	-66.10	294.89	1.67	-64.43
COC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=C1C	REAL250004957762	0	38	0.0	-70.54	317.72	1.00	-69.54
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=C1	REAL250004957763	0	31	0.0	-69.13	268.51	-0.50	-69.63
C=CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957764	0	32	0.0	-65.45	287.29	0.45	-65.00
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957765	0	38	0.0	-67.31	323.45	-2.78	-70.09
O=C(CC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957766	0	35	0.0	-70.84	286.66	-0.43	-71.27
COCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957767	0	35	0.0	-64.01	308.16	-1.03	-65.04
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957768	0	34	0.0	-69.76	294.02	0.46	-69.30
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957769	0	35	0.0	-81.59	302.70	-2.26	-83.85
CN1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1=O	REAL250004957770	0	38	0.0	-63.81	308.69	-0.94	-64.75
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2C=CC=CC2=N1	REAL250004957771	0	34	0.0	-73.42	296.47	1.31	-72.11
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957772	0	34	0.0	-71.91	290.75	-3.11	-75.02
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(Cl)S1	REAL250004957773	0	28	0.0	-62.73	275.79	0.52	-62.21
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=CC=CC=C2O1	REAL250004957774	0	34	0.0	-67.89	297.22	1.28	-66.61
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957775	0	40	0.0	-62.88	324.81	2.76	-60.12
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957776	0	32	0.0	-70.53	271.67	0.82	-69.71
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957778	0	33	0.0	-69.12	282.83	-1.14	-70.26
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957779	0	33	0.0	-69.58	282.71	-1.13	-70.71
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957782	0	39	0.0	-63.43	326.68	-0.61	-64.04
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957783	0	38	0.0	-61.18	305.12	-2.27	-63.45
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957784	0	33	0.0	-64.58	282.21	-7.46	-72.04
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957785	0	33	0.0	-66.47	278.49	-0.87	-67.34
N[C@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957787	0	36	0.0	-63.56	302.44	-1.37	-64.93
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957789	0	38	0.0	-63.12	294.93	-2.20	-65.32
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004957790	0	36	0.0	-67.19	286.90	-2.44	-69.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1N	REAL250004957794	0	36	0.0	-69.45	300.60	-0.37	-69.82
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=C1N	REAL250004957795	0	36	0.0	-72.29	300.94	-0.39	-72.68
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957796	0	36	0.0	-65.35	305.21	-0.55	-65.90
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957797	0	36	0.0	-65.61	305.21	-0.55	-66.16
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2NCCC2=C1	REAL250004957800	0	37	0.0	-69.84	307.71	0.20	-69.64
CC(N)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004957801	0	36	0.0	-62.92	291.07	-2.03	-64.95
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957802	0	38	0.0	-63.88	302.15	-2.27	-66.15
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)O1	REAL250004957803	0	37	0.0	-69.80	313.70	1.07	-68.73
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957804	0	37	0.0	-67.56	316.82	1.38	-66.18
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CCC1C2	REAL250004957805	0	38	0.0	-66.05	296.02	1.36	-64.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N1C	REAL250004957806	0	35	0.0	-71.09	291.82	1.32	-69.77
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957807	0	31	0.0	-70.19	272.53	-0.32	-70.51
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957808	0	32	0.0	-68.21	288.59	1.38	-66.83
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2=CC=CC=C2)CC1	REAL250004957809	0	38	0.0	-67.70	311.27	3.35	-64.35
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957810	0	40	0.0	-63.23	309.97	1.82	-61.41
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957811	0	38	0.0	-68.08	320.44	2.04	-66.04
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957813	1	33	0.0	-62.54	283.50	-6.63	-69.17
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957818	0	36	0.0	-62.12	302.86	-0.15	-62.27
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957822	0	36	0.0	-61.46	311.03	-2.38	-63.84
N[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957823	0	36	0.0	-65.88	302.47	-1.36	-67.24
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957825	0	36	0.0	-61.08	311.00	-2.38	-63.46
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957826	0	38	0.0	-60.66	300.61	-2.00	-62.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CNCCO1	REAL250004957830	1	34	0.0	-69.27	279.58	-3.98	-73.25
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957831	0	39	0.0	-63.85	323.76	-0.63	-64.48
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CSCN1	REAL250004957834	0	31	0.0	-64.00	271.22	-3.43	-67.43
COCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957835	0	36	0.0	-61.55	300.10	-4.52	-66.07
CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957836	0	38	0.0	-63.65	307.47	-2.05	-65.70
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957837	0	36	0.0	-63.55	302.44	-1.37	-64.92
NC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=C1F	REAL250004957844	0	33	0.0	-66.90	288.72	-1.07	-67.97
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957848	0	32	0.0	-66.60	277.69	-2.05	-68.65
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1COCCN1	REAL250004957849	0	34	0.0	-63.52	278.86	-4.84	-68.36
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957851	0	35	0.0	-70.31	306.19	-1.26	-71.57
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957852	0	32	0.0	-68.40	288.73	1.34	-67.06
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957853	0	40	0.0	-63.86	332.93	3.06	-60.80
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC(F)=CC(F)=C1	REAL250004957854	0	31	0.0	-61.72	280.57	1.13	-60.59
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957855	0	38	0.0	-67.92	318.44	0.94	-66.98
O=C(CC1COCCN1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957856	1	37	0.0	-67.35	299.55	-3.83	-71.18
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1COCCN1	REAL250004957857	0	34	0.0	-62.77	278.64	-4.79	-67.56
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004957858	0	29	0.0	-70.18	269.64	-3.01	-73.19
NCC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CS1	REAL250004957860	0	32	0.0	-68.23	291.34	-4.49	-72.72
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957862	0	32	0.0	-63.78	287.02	-2.81	-66.59
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC(N)=N1	REAL250004957863	0	32	0.0	-67.14	286.05	-2.43	-69.57
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957866	0	37	0.0	-72.60	305.88	-3.90	-76.50
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(O)=C1	REAL250004957868	0	34	0.0	-72.86	291.92	-2.78	-75.64
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957869	1	33	0.0	-69.37	288.48	-3.32	-72.69
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957875	0	33	0.0	-62.89	284.89	-0.79	-63.68
COCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957876	0	33	0.0	-61.12	279.40	-5.36	-66.48
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957877	0	39	0.0	-62.88	315.27	-0.35	-63.23
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957878	0	39	0.0	-65.67	323.85	-0.68	-66.35
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957880	0	32	0.0	-62.16	276.75	-3.36	-65.52
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957886	1	34	0.0	-62.67	295.43	-4.17	-66.84
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957887	0	33	0.0	-66.42	282.88	-2.20	-68.62
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1N	REAL250004957888	0	33	0.0	-74.16	286.66	-2.73	-76.89
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957889	0	36	0.0	-67.23	298.68	-0.55	-67.78
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004957890	0	37	0.0	-66.44	292.52	0.92	-65.52
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957891	0	34	0.0	-62.55	290.02	1.65	-60.90
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=NN1C	REAL250004957892	0	34	0.0	-68.58	288.14	-0.90	-69.48
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957893	0	33	0.0	-64.68	288.85	-0.25	-64.93
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957896	0	41	0.0	-63.72	320.25	-1.40	-65.12
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957898	0	37	0.0	-64.96	316.81	-3.48	-68.44
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC=N1	REAL250004957902	0	32	0.0	-66.78	287.14	-4.27	-71.05
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CNCCO1	REAL250004957907	1	34	0.0	-68.01	279.52	-3.93	-71.94
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004957908	0	32	0.0	-69.63	278.59	-2.18	-71.81
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CNCCO1	REAL250004957910	1	37	0.0	-60.96	293.62	-4.18	-65.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CNC2=CC=CC=C21	REAL250004957911	0	37	0.0	-67.96	307.26	-0.19	-68.15
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957912	0	36	0.0	-63.72	295.85	-2.04	-65.76
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957915	0	31	0.0	-68.70	273.45	-4.02	-72.72
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957916	0	39	0.0	-63.65	320.28	-1.48	-65.13
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1CNCCO1	REAL250004957917	1	34	0.0	-69.80	279.94	-3.92	-73.72
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC1	REAL250004957920	0	36	0.0	-61.34	293.84	-2.35	-63.69
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957921	0	36	0.0	-63.95	301.83	-0.44	-64.39
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2CCNC2=C1	REAL250004957922	0	37	0.0	-70.47	307.57	0.15	-70.32
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004957924	0	32	0.0	-70.57	278.44	-3.04	-73.61
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=N1	REAL250004957929	1	35	0.0	-66.99	300.43	-3.21	-70.20
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=C1CCN2	REAL250004957932	0	37	0.0	-68.22	305.51	0.11	-68.11
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004957933	0	35	0.0	-70.15	298.70	-2.18	-72.33
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957934	0	36	0.0	-71.22	303.19	-0.25	-71.47
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957935	0	41	0.0	-63.80	325.03	-1.55	-65.35
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957938	0	34	0.0	-63.53	292.52	-0.44	-63.97
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957939	0	33	0.0	-65.13	286.93	-0.43	-65.56
COC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957941	0	35	0.0	-67.99	292.10	-1.14	-69.13
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957942	0	41	0.0	-62.84	317.70	2.44	-60.40
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957943	0	40	0.0	-65.53	327.25	0.12	-65.41
COCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957944	0	37	0.0	-63.18	306.63	-0.81	-63.99
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957945	0	34	0.0	-64.64	299.65	-3.95	-68.59
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1COC2=CC=CC=C21	REAL250004957946	0	36	0.0	-65.80	302.32	0.50	-65.30
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=COC2=CC=CC=C12	REAL250004957947	0	34	0.0	-71.35	295.70	1.21	-70.14
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C1CC1	REAL250004957948	0	38	0.0	-66.40	317.26	0.50	-65.90
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CNC(=O)C1	REAL250004957949	0	32	0.0	-67.12	270.89	-3.86	-70.98
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957950	0	38	0.0	-65.55	319.88	-0.05	-65.60
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957951	0	41	0.0	-65.26	329.28	0.46	-64.80
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(C2CC2)C=C1	REAL250004957952	0	38	0.0	-67.57	316.94	3.10	-64.47
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957953	0	41	0.0	-63.63	321.17	1.98	-61.65
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957954	0	45	0.0	-62.17	327.30	1.66	-60.51
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957955	0	40	0.0	-65.07	324.28	2.63	-62.44
CCCCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004957956	0	45	0.0	-62.58	343.30	3.06	-59.52
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957957	0	43	0.0	-63.46	337.31	2.75	-60.71
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N(C)C1=O	REAL250004957958	0	35	0.0	-69.26	299.23	-0.39	-69.65
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC(C2CC2)=C1	REAL250004957959	0	38	0.0	-68.94	316.94	3.10	-65.84
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004957960	0	38	0.0	-70.11	315.11	-0.54	-70.65
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957961	0	43	0.0	-66.13	326.28	1.95	-64.18
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957962	0	43	0.0	-64.18	326.25	2.03	-62.15
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(CF)C=C1	REAL250004957963	0	34	0.0	-68.26	295.72	1.81	-66.45
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004957964	0	39	0.0	-68.83	306.00	2.21	-66.62
CCOCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957965	0	43	0.0	-65.39	349.98	0.93	-64.46
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957966	0	33	0.0	-63.55	286.33	-1.67	-65.22
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957967	0	35	0.0	-66.76	289.88	-1.44	-68.20
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C(F)F)CCC1	REAL250004957968	0	34	0.0	-64.62	287.09	0.57	-64.05
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)CC2)=C1	REAL250004957969	0	37	0.0	-66.70	313.87	1.47	-65.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C2CC2)N=C1	REAL250004957970	0	35	0.0	-67.00	301.79	0.21	-66.79
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004957971	0	37	0.0	-68.87	313.14	-0.77	-69.64
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957972	0	37	0.0	-69.69	302.64	1.21	-68.48
CC(C)(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(F)F	REAL250004957973	0	36	0.0	-60.27	293.13	0.53	-59.74
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957974	0	38	0.0	-69.95	307.57	0.38	-69.57
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=COC(C(F)F)=C1	REAL250004957975	0	31	0.0	-70.06	285.52	0.01	-70.05
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC1F	REAL250004957976	0	31	0.0	-69.73	261.30	-0.09	-69.82
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957977	0	36	0.0	-83.79	304.04	-3.37	-87.16
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(C2CC2)N=CO1	REAL250004957978	0	34	0.0	-67.14	294.26	-2.20	-69.34
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC(F)C1	REAL250004957979	0	37	0.0	-65.16	297.12	1.11	-64.05
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957980	0	38	0.0	-77.98	311.21	-2.88	-80.86
COC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957981	0	34	0.0	-65.08	282.77	-0.88	-65.96
O=C(COCC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957982	0	39	0.0	-72.14	321.77	-0.72	-72.86
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004957983	0	36	0.0	-68.93	308.31	-1.14	-70.07
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957984	0	43	0.0	-64.89	324.28	1.69	-63.20
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957985	0	38	0.0	-61.45	309.83	1.51	-59.94
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOCC1	REAL250004957986	0	41	0.0	-62.60	317.52	-0.12	-62.72
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC2CCC1C2	REAL250004957987	0	41	0.0	-65.71	311.24	1.77	-63.94
CCOCCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957988	0	41	0.0	-64.12	340.96	-1.17	-65.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CSCC(=O)N1	REAL250004957989	0	33	0.0	-64.46	290.20	-2.73	-67.19
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C(C)(C)C	REAL250004957990	0	45	0.0	-63.10	323.99	1.71	-61.39
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957991	0	37	0.0	-63.43	310.26	1.06	-62.37
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)(C)C	REAL250004957992	0	45	0.0	-61.71	331.82	1.89	-59.82
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(F)(F)C1	REAL250004957993	0	34	0.0	-68.23	286.79	0.52	-67.71
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957994	0	34	0.0	-67.57	297.73	-2.04	-69.61
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957995	0	37	0.0	-66.64	312.30	0.07	-66.57
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C2CC2)N=N1	REAL250004957996	0	34	0.0	-66.92	296.78	-1.30	-68.22
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957997	0	38	0.0	-69.12	311.96	1.01	-68.11
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004957998	0	36	0.0	-66.84	309.97	-2.31	-69.15
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957999	0	34	0.0	-64.40	295.11	1.04	-63.36
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004958000	0	39	0.0	-68.81	326.50	1.38	-67.43
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004958001	0	37	0.0	-65.60	322.99	-0.63	-66.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1C1CCC1	REAL250004958002	0	38	0.0	-67.07	310.54	2.10	-64.97
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958003	0	37	0.0	-74.30	308.98	0.39	-73.91
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958004	0	39	0.0	-69.01	314.23	0.06	-68.95
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958005	0	38	0.0	-66.42	302.84	1.47	-64.95
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C2CCC2)N=N1	REAL250004958006	0	37	0.0	-67.98	313.04	-0.86	-68.84
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NN1C1CCC1	REAL250004958007	0	38	0.0	-68.21	314.16	1.39	-66.82
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(C2CC2)C1	REAL250004958008	0	38	0.0	-64.69	309.92	2.05	-62.64
CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1(F)Cl	REAL250004958009	0	34	0.0	-58.42	301.39	1.14	-57.28
CSC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004958010	0	32	0.0	-69.16	294.94	0.11	-69.05
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958011	0	43	0.0	-65.01	340.08	2.55	-62.46
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958012	0	36	0.0	-77.61	315.09	-3.12	-80.73
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2COCC2=C1	REAL250004958013	0	36	0.0	-67.78	303.73	0.29	-67.49
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958014	0	43	0.0	-63.00	330.65	2.41	-60.59
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958015	0	39	0.0	-62.52	307.91	1.32	-61.20
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2C=NN=C2C=C1	REAL250004958016	0	33	0.0	-64.18	288.74	2.29	-61.89
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCO1	REAL250004958017	0	35	0.0	-69.89	284.43	-0.21	-70.10
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CO1	REAL250004958018	0	37	0.0	-62.30	308.94	1.04	-61.26
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCO1	REAL250004958019	0	41	0.0	-63.56	320.12	0.19	-63.37
COCCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958020	0	41	0.0	-65.06	329.64	0.02	-65.04
O=C(COCC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958021	0	37	0.0	-69.81	319.43	0.08	-69.73
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC1	REAL250004958022	0	41	0.0	-67.86	314.33	1.46	-66.40
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(C(F)F)O1	REAL250004958023	0	31	0.0	-66.45	285.67	-0.03	-66.48
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958024	0	38	0.0	-68.63	305.32	-0.93	-69.56
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCOC1	REAL250004958025	0	35	0.0	-65.72	283.24	-1.55	-67.27
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C(F)F)N=C1	REAL250004958026	0	31	0.0	-65.64	284.72	-1.18	-66.82
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004958027	0	39	0.0	-67.02	303.79	1.86	-65.16
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958028	0	37	0.0	-72.11	313.68	0.21	-71.90
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958029	0	37	0.0	-65.61	309.89	1.03	-64.58
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958030	0	37	0.0	-67.20	309.54	0.98	-66.22
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958031	0	37	0.0	-67.87	311.82	2.00	-65.87
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958032	0	37	0.0	-66.16	317.83	-1.08	-67.24
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C2CCCN12	REAL250004958033	0	35	0.0	-74.12	295.54	0.38	-73.74
CC(=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)(C)C	REAL250004958034	0	40	0.0	-64.35	313.96	1.48	-62.87
CN1C=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC1=O	REAL250004958035	0	33	0.0	-76.01	288.86	-0.61	-76.62
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CC2(F)F)C1	REAL250004958036	0	35	0.0	-65.70	302.76	1.46	-64.24
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCNC1=O	REAL250004958037	0	38	0.0	-62.30	301.02	-2.03	-64.33
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958038	0	32	0.0	-66.72	282.69	0.28	-66.44
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958039	0	38	0.0	-71.99	300.99	0.69	-71.30
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958040	0	32	0.0	-65.78	290.31	1.16	-64.62
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004958041	0	38	0.0	-66.39	321.44	2.77	-63.62
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958042	0	35	0.0	-66.60	299.90	2.06	-64.54
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958043	0	35	0.0	-70.14	305.57	2.13	-68.01
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958044	0	35	0.0	-66.13	306.46	2.16	-63.97
COCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958045	0	34	0.0	-62.60	283.49	-1.66	-64.26
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958046	0	37	0.0	-60.07	301.67	0.31	-59.76
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCO1	REAL250004958047	0	38	0.0	-66.55	304.60	-0.56	-67.11
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958048	0	39	0.0	-63.01	300.55	1.07	-61.94
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958049	0	39	0.0	-62.78	302.85	1.05	-61.73
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958050	0	39	0.0	-63.29	306.43	1.91	-61.38
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958051	0	35	0.0	-64.42	306.30	2.13	-62.29
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958052	0	34	0.0	-65.80	294.93	0.34	-65.46
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958053	0	38	0.0	-66.62	317.59	2.62	-64.00
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958054	0	38	0.0	-66.55	321.46	2.76	-63.79
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=NN1C	REAL250004958055	0	38	0.0	-69.01	321.87	0.37	-68.64
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCC1F	REAL250004958056	0	37	0.0	-69.50	296.70	1.08	-68.42
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC=CCCC1	REAL250004958057	0	41	0.0	-64.53	310.71	1.92	-62.61
CCSC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958058	0	40	0.0	-65.15	327.15	1.94	-63.21
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958059	0	42	0.0	-62.43	325.06	1.83	-60.60
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2=CC=CC=C21	REAL250004958060	0	38	0.0	-66.93	312.55	2.59	-64.34
C[C@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004958061	0	37	0.0	-64.44	307.07	2.09	-62.35
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958062	0	39	0.0	-66.27	327.85	1.39	-64.88
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCOC1	REAL250004958063	0	38	0.0	-65.71	298.36	-0.77	-66.48
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958064	0	41	0.0	-63.23	323.36	0.19	-63.04
COC(C)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958065	0	37	0.0	-64.93	304.67	-0.82	-65.75
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1C1CCCC1	REAL250004958066	0	41	0.0	-65.65	326.42	2.65	-63.00
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958067	0	43	0.0	-62.56	320.29	2.03	-60.53
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958068	0	37	0.0	-64.30	294.30	1.14	-63.16
COCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958069	0	37	0.0	-64.14	301.12	-0.99	-65.13
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004958070	0	40	0.0	-65.47	305.82	2.24	-63.23
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958071	0	35	0.0	-68.92	303.59	-0.10	-69.02
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958072	0	37	0.0	-63.93	302.62	1.37	-62.56
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958073	0	34	0.0	-63.41	301.35	0.39	-63.02
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958074	0	40	0.0	-74.34	332.55	-1.49	-75.83
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004958075	0	40	0.0	-64.89	328.45	2.77	-62.12
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1=O	REAL250004958076	0	34	0.0	-77.94	290.55	0.10	-77.84
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958077	0	42	0.0	-63.35	317.50	1.50	-61.85
CO[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004958078	0	38	0.0	-69.85	322.27	1.63	-68.22
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958079	0	38	0.0	-78.27	307.87	0.31	-77.96
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958080	0	40	0.0	-64.00	323.14	-0.82	-64.82
C[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004958081	0	37	0.0	-64.72	307.03	2.08	-62.64
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958082	0	40	0.0	-66.36	313.56	1.72	-64.64
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958083	0	43	0.0	-64.20	331.35	2.39	-61.81
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958084	0	34	0.0	-62.20	290.00	1.66	-60.54
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CO1	REAL250004958085	0	36	0.0	-67.78	304.47	-2.39	-70.17
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(CC2CC2)N=C1	REAL250004958086	0	38	0.0	-66.13	324.96	1.11	-65.02
CCC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCO1	REAL250004958087	0	41	0.0	-65.99	325.37	0.27	-65.72
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958088	0	35	0.0	-65.40	302.50	-0.26	-65.66
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958089	0	34	0.0	-65.91	293.19	0.25	-65.66
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958090	0	38	0.0	-64.45	323.09	-2.90	-67.35
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958091	0	35	0.0	-67.58	301.59	-3.71	-71.29
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958092	0	42	0.0	-63.49	328.19	1.80	-61.69
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958093	0	41	0.0	-64.45	326.13	0.51	-63.94
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958094	0	38	0.0	-65.54	309.45	1.88	-63.66
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958095	0	39	0.0	-66.32	318.16	0.09	-66.23
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958096	0	37	0.0	-72.17	311.62	0.03	-72.14
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=N1	REAL250004958097	0	38	0.0	-67.87	317.59	0.72	-67.15
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958098	0	34	0.0	-69.83	290.13	-0.76	-70.59
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NO1	REAL250004958099	0	33	0.0	-70.95	286.28	-0.23	-71.18
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958100	0	39	0.0	-68.61	317.78	-0.91	-69.52
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958101	0	41	0.0	-68.00	326.42	1.50	-66.50
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958102	0	43	0.0	-64.40	332.64	2.46	-61.94
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958103	0	41	0.0	-64.62	323.44	0.18	-64.44
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CCC1O2	REAL250004958104	0	36	0.0	-70.41	288.24	-1.00	-71.41
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958105	0	34	0.0	-66.71	293.51	-0.46	-67.17
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958106	0	34	0.0	-72.91	292.76	-0.50	-73.41
COCCCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958107	0	41	0.0	-62.92	340.65	-1.52	-64.44
CCC(SC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958108	0	34	0.0	-63.48	293.72	0.36	-63.12
CSC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958109	0	34	0.0	-64.73	290.51	0.35	-64.38
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958110	0	31	0.0	-68.24	286.48	-0.72	-68.96
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958111	0	38	0.0	-65.20	324.43	0.62	-64.58
CC1C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1C1CC1	REAL250004958112	0	38	0.0	-65.05	311.77	2.15	-62.90
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NC=C1	REAL250004958113	0	39	0.0	-62.35	320.12	1.01	-61.34
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCNC(=O)C1	REAL250004958114	0	38	0.0	-70.54	305.65	-2.53	-73.07
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC12CC2	REAL250004958115	0	38	0.0	-65.83	303.81	1.59	-64.24
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958116	0	41	0.0	-67.45	326.59	1.48	-65.97
COCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958117	0	34	0.0	-65.67	285.13	-1.60	-67.27
CCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958118	0	34	0.0	-67.77	284.91	-0.47	-68.24
CCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958119	0	37	0.0	-65.54	306.98	-0.63	-66.17
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958120	0	40	0.0	-67.56	326.51	1.01	-66.55
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958121	0	37	0.0	-62.52	305.75	-0.65	-63.17
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958122	0	36	0.0	-63.15	306.24	0.59	-62.56
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958123	0	31	0.0	-66.00	266.52	-0.87	-66.87
O=C(COCC1CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958124	0	35	0.0	-67.68	296.36	0.40	-67.28
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958125	0	38	0.0	-69.67	310.41	-1.42	-71.09
COC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC=C1	REAL250004958126	0	32	0.0	-73.46	286.98	0.10	-73.36
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958127	0	31	0.0	-70.47	269.21	-1.97	-72.44
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958128	0	34	0.0	-73.91	291.09	-0.50	-74.41
CCCCCCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958129	0	43	0.0	-67.06	350.53	1.93	-65.13
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958130	0	45	0.0	-63.25	355.01	2.96	-60.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(Cl)SC=C1	REAL250004958131	0	28	0.0	-66.36	272.66	0.42	-65.94
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958132	0	35	0.0	-66.79	297.04	1.21	-65.58
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958133	0	45	0.0	-62.24	350.91	2.88	-59.36
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(N)=N1	REAL250004958134	0	34	0.0	-63.45	290.46	-2.02	-65.47
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958135	0	33	0.0	-64.11	290.62	-4.29	-68.40
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958136	0	31	0.0	-64.86	281.55	-0.38	-65.24
COC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NC=N1	REAL250004958137	0	33	0.0	-67.06	291.36	-2.68	-69.74
N#CCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958138	0	34	0.0	-64.42	293.81	0.63	-63.79
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958139	0	38	0.0	-62.57	310.99	2.22	-60.35
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958140	0	31	0.0	-71.57	286.72	-0.85	-72.42
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958141	0	34	0.0	-66.62	288.33	-0.02	-66.64
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958142	0	31	0.0	-65.78	275.65	0.47	-65.31
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958143	0	39	0.0	-60.78	297.37	0.85	-59.93
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958144	0	37	0.0	-67.55	308.24	0.75	-66.80
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NN1C(F)F	REAL250004958145	0	31	0.0	-63.63	277.83	-0.55	-64.18
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958146	0	37	0.0	-60.41	291.81	0.76	-59.65
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004958147	0	34	0.0	-66.16	297.65	1.35	-64.81
N#CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCCC1	REAL250004958148	0	41	0.0	-68.77	322.81	1.49	-67.28
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958149	0	37	0.0	-67.21	309.83	0.74	-66.47
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958150	0	40	0.0	-64.90	324.22	2.61	-62.29
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958151	0	35	0.0	-64.31	300.69	0.41	-63.90
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958152	0	37	0.0	-63.00	311.78	-0.08	-63.08
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958153	0	38	0.0	-66.94	318.38	1.21	-65.73
O=C(CCC1CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958154	0	37	0.0	-63.79	299.85	1.45	-62.34
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2C=CNC2=N1	REAL250004958155	0	34	0.0	-71.63	294.80	0.16	-71.47
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958156	0	34	0.0	-69.75	290.42	0.32	-69.43
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC=C1Cl	REAL250004958157	0	28	0.0	-66.88	272.47	0.33	-66.55
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958158	0	37	0.0	-71.60	312.22	-0.05	-71.65
COC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958159	0	35	0.0	-67.09	290.12	-1.18	-68.27
CN1CCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1=O	REAL250004958160	0	38	0.0	-79.72	310.62	0.37	-79.35
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958161	0	33	0.0	-59.76	285.38	-0.23	-59.99
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(C2CC2)O1	REAL250004958162	0	35	0.0	-69.80	304.02	1.28	-68.52
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C	REAL250004958163	0	37	0.0	-66.08	307.66	-0.87	-66.95
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958164	0	43	0.0	-67.49	326.89	2.09	-65.40
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004958165	0	34	0.0	-70.58	300.77	-1.35	-71.93
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CC1C1CC12	REAL250004958166	0	39	0.0	-66.04	299.64	1.89	-64.15
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)O1	REAL250004958167	0	38	0.0	-67.69	306.09	-0.62	-68.31
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@]12CCC[C@H]1OCC2	REAL250004958168	0	39	0.0	-67.29	307.02	-0.37	-67.66
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958169	0	38	0.0	-65.54	312.99	2.23	-63.31
CC1(C)COC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958170	0	41	0.0	-67.46	326.61	0.47	-66.99
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004958171	0	29	0.0	-64.08	271.29	-0.57	-64.65
CC(C)(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)CC(F)F	REAL250004958172	0	39	0.0	-60.78	307.71	1.08	-59.70
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004958173	0	39	0.0	-71.33	303.10	0.81	-70.52
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CC1=O	REAL250004958174	0	34	0.0	-63.68	292.21	-0.20	-63.88
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958175	0	38	0.0	-68.24	316.07	0.82	-67.42
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=NN1C	REAL250004958176	0	37	0.0	-66.64	309.85	-0.16	-66.80
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958177	0	38	0.0	-65.21	308.03	-0.31	-65.52
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=CC=CN2N=C1	REAL250004958178	0	34	0.0	-72.22	294.62	0.66	-71.56
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=N1	REAL250004958179	0	35	0.0	-61.87	295.82	-0.48	-62.35
CC1(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958180	0	37	0.0	-63.79	299.57	1.29	-62.50
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958181	0	33	0.0	-63.23	289.60	-4.35	-67.58
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CO1	REAL250004958182	0	33	0.0	-67.21	284.47	-3.02	-70.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C2C=CNC2=C1	REAL250004958183	0	34	0.0	-68.95	293.71	-0.88	-69.83
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=CC=CN2C=N1	REAL250004958184	0	34	0.0	-72.42	295.47	2.31	-70.11
CC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)S1	REAL250004958185	0	33	0.0	-68.00	292.44	-0.72	-68.72
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958186	0	40	0.0	-64.63	325.86	2.72	-61.91
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC=C2C=CC=CN21	REAL250004958187	0	34	0.0	-72.59	293.41	1.32	-71.27
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958188	0	30	0.0	-64.48	261.70	-2.25	-66.73
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2C=CN=C2N=C1	REAL250004958189	0	33	0.0	-63.75	289.28	2.11	-61.64
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2C=NC=C2C=C1	REAL250004958190	1	34	0.0	-64.93	294.76	2.38	-62.55
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958191	0	34	0.0	-66.14	290.99	1.13	-65.01
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958192	0	30	0.0	-65.60	275.94	-0.90	-66.50
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2(CC2)CC1	REAL250004958193	0	41	0.0	-64.24	323.67	2.43	-61.81
COCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958194	0	38	0.0	-68.72	307.35	0.02	-68.70
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=NC=CC=C2O1	REAL250004958195	0	33	0.0	-69.68	292.07	-0.52	-70.20
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958196	0	45	0.0	-63.01	347.44	2.71	-60.30
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958197	0	34	0.0	-70.50	293.32	-1.57	-72.07
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1(F)F	REAL250004958198	0	31	0.0	-65.55	271.23	0.23	-65.32
COC1=CSC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958199	0	32	0.0	-67.88	289.27	-0.77	-68.65
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=NN=NN2C=C1	REAL250004958200	0	32	0.0	-66.28	284.51	-0.89	-67.17
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958201	0	35	0.0	-78.84	304.56	-2.96	-81.80
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1COC(=O)N1	REAL250004958202	0	30	0.0	-66.32	262.34	-4.82	-71.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCNC(=O)C1	REAL250004958203	0	35	0.0	-65.53	289.58	-2.88	-68.41
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958204	0	34	0.0	-70.38	287.55	-3.66	-74.04
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(C1CC1)C1CC1	REAL250004958205	0	38	0.0	-65.23	304.81	2.65	-62.58
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC1	REAL250004958206	0	40	0.0	-63.83	312.00	1.74	-62.09
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958207	0	38	0.0	-65.59	314.97	2.40	-63.19
CC1COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958208	0	35	0.0	-70.36	286.70	-0.41	-70.77
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958209	0	37	0.0	-68.09	317.36	0.17	-67.92
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@]12C[C@H]1CCC2	REAL250004958210	0	35	0.0	-67.85	286.13	1.12	-66.73
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CCO[C@H]1C1CC1	REAL250004958211	0	39	0.0	-64.44	314.87	0.41	-64.03
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958212	0	38	0.0	-63.08	307.42	-0.50	-63.58
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=C1	REAL250004958213	0	36	0.0	-69.30	301.53	0.31	-68.99
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C	REAL250004958214	0	36	0.0	-71.67	302.77	0.26	-71.41
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=COC2=CC=N1	REAL250004958215	0	33	0.0	-71.07	288.81	-0.59	-71.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1CF	REAL250004958216	0	31	0.0	-69.06	269.09	0.22	-68.84
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958217	0	35	0.0	-72.56	304.59	1.53	-71.03
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004958218	0	41	0.0	-65.29	306.16	2.03	-63.26
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1C1CCCO1	REAL250004958219	0	39	0.0	-65.01	316.60	0.50	-64.51
CSCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958220	0	34	0.0	-61.97	293.25	0.38	-61.59
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958221	0	32	0.0	-68.22	293.99	0.03	-68.19
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958222	0	39	0.0	-63.86	306.68	1.02	-62.84
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958223	0	45	0.0	-63.62	354.77	2.98	-60.64
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC=CC=N1	REAL250004958224	0	29	0.0	-73.51	259.21	-1.69	-75.20
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=N1	REAL250004958225	0	30	0.0	-65.75	262.83	-3.83	-69.58
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=CC(F)=C1	REAL250004958226	0	30	0.0	-62.70	269.14	-0.72	-63.42
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN=N1	REAL250004958227	0	29	0.0	-66.87	258.62	-2.00	-68.87
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C	REAL250004958228	0	37	0.0	-66.45	309.34	-0.02	-66.47
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958229	0	32	0.0	-62.68	281.05	-1.25	-63.93
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958230	0	40	0.0	-70.85	328.38	2.87	-67.98
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC12CCCC2	REAL250004958231	0	38	0.0	-66.73	303.58	1.82	-64.91
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958232	0	38	0.0	-63.45	302.11	1.73	-61.72
CSC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958233	0	29	0.0	-64.50	265.61	-0.52	-65.02
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958234	0	30	0.0	-62.27	269.68	-0.90	-63.17
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958235	0	31	0.0	-68.57	269.19	-0.48	-69.05
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CCC1	REAL250004958236	0	35	0.0	-64.48	285.57	0.90	-63.58
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958237	0	40	0.0	-63.32	313.70	1.79	-61.53
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N(C)N=C1	REAL250004958238	0	34	0.0	-65.53	285.06	-0.21	-65.74
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CCC2)C1	REAL250004958239	0	38	0.0	-64.62	305.70	1.74	-62.88
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2CCC(=O)C21	REAL250004958240	0	34	0.0	-66.99	286.66	0.31	-66.68
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958241	0	40	0.0	-66.39	327.38	1.16	-65.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CC2C1	REAL250004958242	0	35	0.0	-64.32	283.42	1.16	-63.16
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958243	0	37	0.0	-64.19	292.67	0.86	-63.33
CC1=COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958244	0	31	0.0	-67.99	272.06	-0.41	-68.40
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958245	0	37	0.0	-62.36	302.14	1.14	-61.22
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004958246	0	35	0.0	-64.46	284.55	1.21	-63.25
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC=CC1	REAL250004958247	0	35	0.0	-65.71	285.18	0.85	-64.86
CCCCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958248	0	40	0.0	-67.06	325.74	2.04	-65.02
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958249	0	33	0.0	-60.41	275.39	-0.14	-60.55
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1F	REAL250004958250	0	31	0.0	-69.35	265.02	0.14	-69.21
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC(=O)N1	REAL250004958251	0	35	0.0	-62.48	291.09	-2.89	-65.37
COCC(OC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958252	0	35	0.0	-65.78	297.06	-2.15	-67.93
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958253	0	38	0.0	-65.48	306.38	1.79	-63.69
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCO1	REAL250004958254	0	38	0.0	-68.69	301.94	0.33	-68.36
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC1CCCC2	REAL250004958255	0	38	0.0	-66.53	299.62	1.71	-64.82
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2(CC2)C12CC2	REAL250004958256	0	36	0.0	-66.88	305.58	2.28	-64.60
CC1=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=C1	REAL250004958257	0	34	0.0	-66.56	291.42	0.35	-66.21
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)COC1	REAL250004958258	0	35	0.0	-65.17	285.52	-1.48	-66.65
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NO1	REAL250004958259	0	36	0.0	-65.75	308.43	0.49	-65.26
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CON=C1C1CC1	REAL250004958260	0	34	0.0	-66.15	295.97	0.50	-65.65
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958261	0	41	0.0	-65.31	327.22	2.49	-62.82
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958262	0	37	0.0	-67.48	314.47	0.24	-67.24
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C)N=C1	REAL250004958263	0	37	0.0	-68.54	311.85	-0.09	-68.63
CCCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958264	0	42	0.0	-62.76	321.81	2.28	-60.48
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958265	0	37	0.0	-67.55	305.57	0.33	-67.22
CCOC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958266	0	40	0.0	-66.50	318.84	1.32	-65.18
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958267	0	38	0.0	-65.23	321.56	0.60	-64.63
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958268	0	41	0.0	-61.57	306.53	2.00	-59.57
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004958269	0	41	0.0	-64.35	310.69	2.08	-62.27
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958270	0	32	0.0	-72.38	272.94	-0.58	-72.96
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958271	0	31	0.0	-73.11	271.45	-1.36	-74.47
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958272	0	36	0.0	-65.24	306.57	0.41	-64.83
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958273	0	35	0.0	-72.52	309.98	2.16	-70.36
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CN1	REAL250004958274	0	33	0.0	-79.69	291.28	-4.49	-84.18
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958275	0	38	0.0	-60.98	314.77	0.23	-60.75
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC=C1	REAL250004958276	0	34	0.0	-63.33	298.11	1.12	-62.21
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CS1	REAL250004958277	0	34	0.0	-63.58	299.03	1.29	-62.29
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=NN1C	REAL250004958278	0	33	0.0	-67.29	283.67	-2.32	-69.61
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958279	0	40	0.0	-64.94	328.46	2.77	-62.17
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958280	0	38	0.0	-64.68	305.56	-0.63	-65.31
CSCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958281	0	37	0.0	-62.63	317.69	1.35	-61.28
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958282	0	31	0.0	-66.90	287.40	-0.47	-67.37
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004958283	0	40	0.0	-64.15	333.01	3.02	-61.13
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)N1C=CN=C1	REAL250004958284	0	37	0.0	-60.32	307.68	1.50	-58.82
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=N1	REAL250004958285	0	37	0.0	-71.80	312.25	0.10	-71.70
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958286	0	34	0.0	-68.12	292.10	-0.50	-68.62
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958287	0	38	0.0	-66.90	304.07	0.43	-66.47
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958288	1	42	0.0	-66.44	322.42	-0.70	-67.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(Cl)N=CS1	REAL250004958289	0	27	0.0	-67.13	267.83	-1.52	-68.65
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958290	0	35	0.0	-62.17	293.40	0.25	-61.92
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958291	0	38	0.0	-62.52	313.49	1.05	-61.47
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCOC1	REAL250004958292	0	35	0.0	-63.68	283.32	-1.31	-64.99
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC=CCC1	REAL250004958293	0	38	0.0	-64.11	298.28	1.64	-62.47
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCS(=O)(=O)N1	REAL250004958294	0	33	0.0	-72.55	288.90	-5.87	-78.42
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=C1OCO2	REAL250004958295	0	34	0.0	-75.96	293.56	0.23	-75.73
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958296	0	38	0.0	-71.10	316.01	-0.37	-71.47
CCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958297	0	34	0.0	-65.28	295.98	0.69	-64.59
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(F)(F)C1	REAL250004958298	0	31	0.0	-60.53	270.10	0.05	-60.48
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958299	0	33	0.0	-63.73	296.31	-0.50	-64.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2CCCCN2N=C1	REAL250004958300	0	38	0.0	-69.50	311.62	0.26	-69.24
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCSCC1	REAL250004958301	0	35	0.0	-62.88	291.67	0.88	-62.00
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958302	0	30	0.0	-68.17	263.31	-1.24	-69.41
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958303	0	37	0.0	-66.15	315.01	0.30	-65.85
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958304	0	33	0.0	-66.56	284.84	-3.09	-69.65
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004958305	0	33	0.0	-67.50	288.47	-3.07	-70.57
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958306	0	30	0.0	-67.83	273.61	-1.25	-69.08
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958307	0	35	0.0	-69.96	294.54	-1.09	-71.05
CCCCSCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958308	0	40	0.0	-61.45	339.15	2.27	-59.18
O=C(COC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958309	0	36	0.0	-70.37	300.14	-1.73	-72.10
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC=C1	REAL250004958310	0	34	0.0	-67.17	296.75	1.24	-65.93
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958311	0	35	0.0	-65.91	285.39	1.14	-64.77
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958312	0	41	0.0	-69.94	340.39	-0.25	-70.19
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958313	0	37	0.0	-66.12	314.18	0.14	-65.98
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958314	0	40	0.0	-65.84	336.18	2.07	-63.77
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004958315	0	34	0.0	-64.14	302.23	1.49	-62.65
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004958316	0	34	0.0	-66.46	301.47	-1.39	-67.85
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC(C2CC2)=N1	REAL250004958317	0	37	0.0	-66.59	316.15	-1.52	-68.11
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C1CC1	REAL250004958318	0	38	0.0	-75.16	322.33	0.61	-74.55
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958319	0	40	0.0	-67.29	320.33	2.78	-64.51
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC=N1	REAL250004958320	0	33	0.0	-64.93	292.38	-0.67	-65.60
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC2(CC2)C1	REAL250004958321	0	41	0.0	-66.44	323.94	2.40	-64.04
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C2CCC2)N=C1	REAL250004958322	0	38	0.0	-68.42	317.91	0.62	-67.80
CSCC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958323	0	38	0.0	-62.32	323.16	1.72	-60.60
COCC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958324	0	38	0.0	-63.27	313.81	-0.34	-63.61
CCOC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004958325	0	38	0.0	-66.27	314.09	1.24	-65.03
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958326	0	34	0.0	-64.53	298.50	-1.08	-65.61
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958327	0	38	0.0	-71.02	308.38	0.54	-70.48
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2CCCCC2=N1	REAL250004958328	0	38	0.0	-73.09	313.33	1.00	-72.09
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958329	0	34	0.0	-63.84	301.99	1.36	-62.48
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1CCC(=O)O1	REAL250004958330	0	31	0.0	-74.06	269.04	-0.14	-74.20
CN1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1=O	REAL250004958331	0	38	0.0	-65.12	308.60	-0.93	-66.05
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2CCCN2N=C1	REAL250004958332	0	35	0.0	-69.47	295.87	-0.52	-69.99
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958333	0	33	0.0	-64.57	295.28	-0.42	-64.99
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(F)CCOCC1	REAL250004958334	0	35	0.0	-64.40	288.36	-1.37	-65.77
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958335	0	35	0.0	-72.25	305.67	-0.31	-72.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=NC=CN2N=C1	REAL250004958336	0	33	0.0	-69.81	290.06	-1.20	-71.01
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NN2CCOC2=C1	REAL250004958337	0	33	0.0	-71.61	286.23	-3.42	-75.03
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=NNN=C2N=C1	REAL250004958338	0	32	0.0	-63.42	282.64	-2.45	-65.87
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=CC=CN2C=N1	REAL250004958339	0	34	0.0	-77.39	294.12	2.08	-75.31
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958340	0	33	0.0	-74.96	289.25	-0.24	-75.20
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCCCC1	REAL250004958341	0	43	0.0	-61.82	307.69	2.36	-59.46
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958342	0	37	0.0	-73.74	312.54	0.14	-73.60
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN2N=CC=C12	REAL250004958343	0	34	0.0	-68.61	292.67	1.04	-67.57
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN=C1C1CC1	REAL250004958344	0	37	0.0	-66.27	309.70	1.49	-64.78
COCCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958345	0	38	0.0	-65.20	316.70	-0.43	-65.63
CC1=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=NN1C	REAL250004958346	0	37	0.0	-67.21	311.23	-0.19	-67.40
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958347	0	37	0.0	-70.50	317.93	1.35	-69.15
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958348	0	37	0.0	-66.23	317.21	1.25	-64.98
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NC2=CC=NN21	REAL250004958349	0	33	0.0	-66.54	288.94	0.05	-66.49
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958350	0	36	0.0	-65.29	305.58	0.23	-65.06
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958351	0	35	0.0	-76.31	289.08	-1.93	-78.24
CCOC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958352	0	43	0.0	-65.16	338.43	1.24	-63.92
CCOCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958353	0	38	0.0	-71.24	318.43	-0.21	-71.45
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958354	0	34	0.0	-72.22	292.15	-0.65	-72.87
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958355	0	39	0.0	-62.50	317.07	1.42	-61.08
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958356	0	37	0.0	-67.49	305.98	0.36	-67.13
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004958357	0	37	0.0	-62.54	298.00	1.38	-61.16
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CO1	REAL250004958358	0	30	0.0	-67.31	262.83	-3.83	-71.14
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958359	0	40	0.0	-64.81	335.05	1.98	-62.83
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958360	0	40	0.0	-67.37	327.91	1.10	-66.27
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958361	0	38	0.0	-67.34	319.22	0.88	-66.46
C=CCCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958362	0	35	0.0	-66.88	298.84	0.15	-66.73
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958363	0	40	0.0	-66.89	325.09	0.88	-66.01
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958364	0	43	0.0	-67.30	345.48	1.62	-65.68
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958365	0	38	0.0	-67.90	316.34	1.11	-66.79
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958366	0	34	0.0	-67.39	292.94	-0.63	-68.02
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958367	0	33	0.0	-60.32	285.53	-0.22	-60.54
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NC(C2CC2)=C1	REAL250004958368	0	37	0.0	-66.47	312.68	1.25	-65.22
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958369	0	32	0.0	-65.34	288.80	-4.24	-69.58
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1C	REAL250004958370	0	38	0.0	-69.19	313.95	-1.09	-70.28
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958371	0	40	0.0	-66.69	323.93	3.05	-63.64
CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCCC1	REAL250004958372	0	43	0.0	-61.12	317.74	1.98	-59.14
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958373	0	43	0.0	-66.14	326.08	2.49	-63.65
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCCCC1	REAL250004958374	0	43	0.0	-65.64	313.67	1.96	-63.68
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958375	0	34	0.0	-77.44	292.65	0.48	-76.96
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958376	0	35	0.0	-61.75	304.41	1.97	-59.78
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958377	0	33	0.0	-65.70	290.59	-4.44	-70.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC2CC21	REAL250004958378	0	38	0.0	-65.31	299.43	1.65	-63.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2CC2C1	REAL250004958379	0	38	0.0	-65.62	299.42	1.73	-63.89
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(F)O1	REAL250004958380	0	28	0.0	-63.49	257.05	-1.02	-64.51
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958381	0	38	0.0	-69.18	321.64	1.15	-68.03
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958382	0	43	0.0	-65.63	330.82	2.36	-63.27
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958383	0	42	0.0	-62.88	316.98	1.54	-61.34
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958384	0	36	0.0	-66.57	297.77	0.42	-66.15
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NN1C1CC1	REAL250004958385	0	35	0.0	-68.27	297.90	0.77	-67.50
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004958386	0	33	0.0	-69.05	297.82	-0.51	-69.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=C1CCC2	REAL250004958387	0	38	0.0	-68.69	310.33	2.85	-65.84
COCCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958388	0	38	0.0	-64.10	319.11	-2.13	-66.23
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958389	0	43	0.0	-63.20	326.95	2.29	-60.91
CC(C)OCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958390	0	34	0.0	-67.60	284.80	-0.47	-68.07
CCC(OC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958391	0	34	0.0	-66.09	284.19	-0.60	-66.69
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958392	0	33	0.0	-65.19	295.82	-0.60	-65.79
CN(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004958393	0	39	0.0	-65.73	320.52	1.79	-63.94
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958394	0	37	0.0	-66.34	315.05	1.16	-65.18
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004958395	0	30	0.0	-67.47	275.71	-1.26	-68.73
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1C	REAL250004958396	0	41	0.0	-67.63	320.00	0.46	-67.17
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004958397	0	30	0.0	-67.19	267.10	-2.81	-70.00
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC=C2CCCCN21	REAL250004958398	0	38	0.0	-71.01	310.62	0.86	-70.15
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958399	0	33	0.0	-67.34	285.52	-0.21	-67.55
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958399	1	33	0.0	-68.88	286.13	-0.60	-69.48
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958400	0	38	0.0	-64.75	322.54	0.37	-64.38
O=C(COCC(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958401	0	31	0.0	-72.73	277.54	-0.91	-73.64
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004958402	0	32	0.0	-73.14	288.64	-4.27	-77.41
COC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958403	0	38	0.0	-65.94	304.74	0.33	-65.61
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOC1	REAL250004958404	0	39	0.0	-66.89	310.82	-1.01	-67.90
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2CC2)CCC1	REAL250004958405	0	38	0.0	-65.94	300.33	1.76	-64.18
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC1	REAL250004958406	0	38	0.0	-68.15	304.95	0.50	-67.65
CCOC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958407	0	38	0.0	-63.90	311.92	-0.20	-64.10
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958408	0	33	0.0	-68.15	281.50	-2.25	-70.40
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC=CCO1	REAL250004958409	0	33	0.0	-69.22	276.28	-0.33	-69.55
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958410	0	34	0.0	-64.23	285.11	0.72	-63.51
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CC2(F)F)C1	REAL250004958411	0	35	0.0	-65.70	302.76	1.46	-64.24
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CSCN1	REAL250004958413	0	31	0.0	-60.81	270.23	-3.50	-64.31
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1C1CC1	REAL250004958415	0	38	0.0	-66.86	311.56	3.00	-63.86
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958416	0	31	0.0	-64.64	287.68	-0.56	-65.20
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C	REAL250004958417	0	38	0.0	-70.28	317.65	1.02	-69.26
COC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CS1	REAL250004958418	0	32	0.0	-74.63	289.27	0.19	-74.44
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C(F)(F)C12CCC2	REAL250004958419	0	35	0.0	-63.85	298.85	1.43	-62.42
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958420	0	37	0.0	-63.79	307.41	1.35	-62.44
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958421	0	33	0.0	-65.83	279.73	-7.44	-73.27
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958422	0	39	0.0	-61.60	306.43	-1.86	-63.46
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958423	0	37	0.0	-64.21	306.93	-1.15	-65.36
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958424	0	32	0.0	-66.76	280.55	-0.26	-67.02
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958425	0	42	0.0	-62.71	318.57	-1.07	-63.78
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1NOC2CCCC21	REAL250004958426	0	38	0.0	-64.74	303.35	-1.97	-66.71
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOC1	REAL250004958427	0	37	0.0	-63.82	297.12	-4.06	-67.88
CC(C)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCO1	REAL250004958429	0	41	0.0	-65.02	319.10	0.89	-64.13
CCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958431	0	39	0.0	-61.43	300.54	1.72	-59.71
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958433	0	38	0.0	-64.82	321.76	-2.80	-67.62
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958434	0	35	0.0	-63.94	300.44	-3.57	-67.51
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958435	0	38	0.0	-67.25	315.82	2.85	-64.40
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1NCCC2=C1C=CO2	REAL250004958437	0	37	0.0	-68.57	307.45	-2.12	-70.69
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004958439	0	32	0.0	-67.35	291.60	-0.53	-67.88
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2NCCOC21	REAL250004958440	0	35	0.0	-64.88	278.41	-3.41	-68.29
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)NC=N1	REAL250004958442	0	31	0.0	-67.37	266.86	-1.08	-68.45
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2CCOCC21	REAL250004958445	0	36	0.0	-65.66	284.92	-0.24	-65.90
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004958446	0	37	0.0	-66.26	313.15	1.14	-65.12
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958447	0	39	0.0	-65.39	303.99	-1.97	-67.36
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1N	REAL250004958448	0	32	0.0	-63.40	284.33	-2.78	-66.18
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958450	1	35	0.0	-64.90	295.76	-4.78	-69.68
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C(C)O1	REAL250004958451	0	37	0.0	-69.17	312.33	1.23	-67.94
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958453	0	35	0.0	-61.92	291.01	-1.33	-63.25
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958454	0	38	0.0	-74.80	323.11	0.72	-74.08
CCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)O1	REAL250004958455	0	37	0.0	-68.73	312.33	1.23	-67.50
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958456	0	39	0.0	-70.64	313.33	1.08	-69.56
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958457	0	45	0.0	-63.30	342.41	2.31	-60.99
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958459	0	32	0.0	-58.21	283.13	-3.02	-61.23
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958462	0	42	0.0	-65.77	326.73	-1.27	-67.04
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=N1	REAL250004958463	0	33	0.0	-65.67	284.33	-3.09	-68.76
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(C2CCC2)OC=N1	REAL250004958464	0	37	0.0	-70.17	311.15	-1.73	-71.90
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958466	0	37	0.0	-69.60	303.46	-4.08	-73.68
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CS1	REAL250004958470	0	30	0.0	-67.44	270.50	-1.44	-68.88
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2CNCCN2C=N1	REAL250004958472	1	37	0.0	-73.12	305.76	-2.07	-75.19
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958473	0	40	0.0	-66.65	310.20	1.38	-65.27
CSC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958474	0	37	0.0	-63.29	310.45	0.86	-62.43
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958475	0	33	0.0	-64.12	295.85	-5.97	-70.09
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(F)C1	REAL250004958476	0	31	0.0	-62.12	263.27	-0.06	-62.18
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC(C)=N1	REAL250004958477	0	36	0.0	-66.78	306.13	0.43	-66.35
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC2=NC=NN21	REAL250004958478	0	37	0.0	-66.64	305.30	1.12	-65.52
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958479	0	38	0.0	-64.79	319.44	-1.94	-66.73
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958482	0	37	0.0	-66.85	296.38	1.00	-65.85
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958483	0	35	0.0	-74.19	295.31	0.17	-74.02
C#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004958484	0	36	0.0	-66.36	299.09	1.35	-65.01
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(C#N)C1	REAL250004958485	0	35	0.0	-70.72	296.08	0.70	-70.02
O=C(C=CC1=CC=C(F)N=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958486	0	34	0.0	-64.19	301.34	0.28	-63.91
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(N2C=CN=N2)CC1	REAL250004958487	0	34	0.0	-66.72	292.95	-0.82	-67.54
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CCC(CC1)CC2	REAL250004958488	0	41	0.0	-67.91	312.96	1.92	-65.99
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=NC=NN2C=C1	REAL250004958489	0	33	0.0	-67.50	289.62	1.38	-66.12
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004958490	0	39	0.0	-64.81	300.27	-0.40	-65.21
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958491	0	38	0.0	-60.95	309.27	-2.06	-63.01
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958492	0	38	0.0	-61.63	321.00	-2.37	-64.00
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958493	0	40	0.0	-65.15	318.60	0.20	-64.95
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958494	0	34	0.0	-66.51	290.39	-0.90	-67.41
NC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=N1	REAL250004958495	0	32	0.0	-68.87	278.53	-2.07	-70.94
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NN1CCF	REAL250004958497	0	34	0.0	-62.04	294.92	0.10	-61.94
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CS1	REAL250004958499	0	33	0.0	-67.20	291.98	-0.67	-67.87
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958500	0	37	0.0	-72.26	314.26	0.25	-72.01
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958501	0	33	0.0	-59.26	284.69	0.22	-59.04
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958502	0	35	0.0	-73.13	293.22	1.78	-71.35
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(CC(F)F)CCC1	REAL250004958503	0	37	0.0	-64.61	303.72	1.06	-63.55
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004958504	0	35	0.0	-59.97	294.79	1.30	-58.67
N[C@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[C@H](O)C1	REAL250004958506	0	37	0.0	-65.26	297.34	-5.87	-71.13
CC1(C(N)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958508	0	36	0.0	-61.09	294.68	-2.58	-63.67
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12COC(CN1)C2	REAL250004958509	1	35	0.0	-62.92	285.97	-4.60	-67.52
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=C(CCCC2)O1	REAL250004958511	0	38	0.0	-69.06	313.53	1.55	-67.51
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958512	0	35	0.0	-61.16	302.75	-1.98	-63.14
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958514	0	33	0.0	-67.76	272.17	-6.62	-74.38
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CNCC2=CNN=C21	REAL250004958515	1	37	0.0	-68.15	304.84	-4.11	-72.26
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958517	0	33	0.0	-67.76	272.17	-6.62	-74.38
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958518	0	35	0.0	-68.63	293.05	-2.95	-71.58
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC12CCC2	REAL250004958520	0	36	0.0	-60.60	307.74	1.55	-59.05
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(C1)CCOC2	REAL250004958521	0	39	0.0	-63.66	312.47	-0.30	-63.96
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2CCCC2=N1	REAL250004958522	0	37	0.0	-70.05	309.10	0.96	-69.09
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=COC2=C1CCCC2	REAL250004958523	0	38	0.0	-70.26	312.07	1.51	-68.75
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958524	0	43	0.0	-64.69	331.12	2.18	-62.51
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958525	0	29	0.0	-67.02	260.44	-2.24	-69.26
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)C[C@@H]21	REAL250004958526	0	41	0.0	-66.15	318.63	2.12	-64.03
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004958527	0	37	0.0	-70.85	313.37	1.12	-69.73
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958528	0	37	0.0	-63.52	303.25	1.31	-62.21
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958529	0	34	0.0	-69.80	290.22	-0.42	-70.22
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958530	0	36	0.0	-65.75	308.46	0.31	-65.44
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NN(CCF)C=C1	REAL250004958531	0	34	0.0	-70.53	299.35	-0.37	-70.90
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958534	0	33	0.0	-67.04	282.47	-4.06	-71.10
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958537	0	42	0.0	-63.07	325.94	1.93	-61.14
NCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CO1	REAL250004958539	1	33	0.0	-64.75	284.41	-3.39	-68.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C(F)(F)C12CC2	REAL250004958540	0	32	0.0	-65.96	286.53	0.97	-64.99
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958541	0	36	0.0	-60.91	314.22	-2.83	-63.74
COCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=C1	REAL250004958542	0	35	0.0	-66.57	302.41	-1.30	-67.87
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2C=CCC(C2)C1	REAL250004958544	0	42	0.0	-59.80	296.26	2.93	-56.87
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958545	0	34	0.0	-66.24	292.28	-1.52	-67.76
O=C(COC1CCCOC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958546	0	39	0.0	-66.70	317.67	-0.90	-67.60
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1F	REAL250004958547	0	31	0.0	-68.80	278.52	-1.43	-70.23
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1(F)F	REAL250004958548	0	34	0.0	-61.86	287.17	0.63	-61.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(F)CC1CC1	REAL250004958549	0	34	0.0	-64.25	289.99	0.96	-63.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC=C(Cl)C=N1	REAL250004958550	0	29	0.0	-67.65	275.85	-1.24	-68.89
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1COC(=O)N1	REAL250004958551	0	30	0.0	-68.80	262.62	-4.86	-73.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1COC(=O)N1	REAL250004958552	0	30	0.0	-66.35	262.49	-4.80	-71.15
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958556	0	34	0.0	-62.59	289.16	-1.07	-63.66
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(F)(F)C1	REAL250004958557	0	36	0.0	-59.52	307.05	-2.18	-61.70
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958558	0	37	0.0	-63.72	303.75	-3.94	-67.66
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004958559	0	40	0.0	-61.73	315.60	1.98	-59.75
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958560	0	40	0.0	-62.07	317.19	-3.08	-65.15
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958565	0	33	0.0	-65.32	292.41	0.38	-64.94
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958566	0	33	0.0	-63.00	287.96	-3.24	-66.24
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CON=C1C1CCC1	REAL250004958567	0	37	0.0	-67.67	312.25	0.95	-66.72
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(F)CC1CCCC1	REAL250004958568	0	40	0.0	-64.38	320.06	1.95	-62.43
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(C1)CCCO2	REAL250004958569	0	39	0.0	-68.30	312.74	-0.08	-68.38
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1CCC2=CC=CC=C21	REAL250004958575	0	38	0.0	-66.90	312.37	2.56	-64.34
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(F)C1	REAL250004958577	0	34	0.0	-68.18	282.19	0.45	-67.73
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958579	0	40	0.0	-65.09	313.08	1.63	-63.46
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=CO1	REAL250004958580	0	37	0.0	-69.04	315.52	1.12	-67.92
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958582	1	35	0.0	-65.70	300.15	-3.42	-69.12
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958583	0	38	0.0	-63.37	294.62	-2.50	-65.87
COC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC(C)=N1	REAL250004958585	0	37	0.0	-64.60	316.71	-1.69	-66.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CCCC1CCC2	REAL250004958586	0	41	0.0	-67.60	313.69	2.00	-65.60
CCSC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958587	0	34	0.0	-66.49	293.18	0.49	-66.00
O=C(CC1COCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958588	0	36	0.0	-69.48	295.56	-1.54	-71.02
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(C(F)F)C1	REAL250004958591	0	36	0.0	-62.35	305.32	-2.16	-64.51
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958592	0	43	0.0	-60.33	331.05	-0.08	-60.41
CC(C)(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)(F)F	REAL250004958593	0	39	0.0	-59.68	306.90	0.93	-58.75
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958594	0	40	0.0	-64.82	314.35	1.61	-63.21
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(F)F	REAL250004958595	0	33	0.0	-61.49	279.13	0.12	-61.37
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)C=N1	REAL250004958596	0	36	0.0	-64.53	300.70	0.43	-64.10
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC2=CC=NN21	REAL250004958597	0	38	0.0	-66.82	310.56	0.41	-66.41
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C2CCCC2=C1	REAL250004958598	0	37	0.0	-66.73	308.12	1.05	-65.68
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958599	0	41	0.0	-68.82	320.30	0.51	-68.31
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=N1	REAL250004958600	0	38	0.0	-61.63	317.30	0.13	-61.50
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958604	0	40	0.0	-63.70	321.18	2.20	-61.50
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCCCC1	REAL250004958606	0	42	0.0	-65.42	311.76	-0.67	-66.09
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NC(C)=N1	REAL250004958608	0	35	0.0	-66.22	301.95	-0.57	-66.79
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=NS1	REAL250004958609	0	30	0.0	-63.07	271.34	-0.66	-63.73
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958610	0	33	0.0	-66.71	292.28	-1.27	-67.98
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C(F)C(F)=C1	REAL250004958611	0	30	0.0	-59.22	275.43	-0.80	-60.02
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CCC2=CC=CC=C21	REAL250004958612	0	38	0.0	-65.48	312.55	2.63	-62.85
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958613	0	32	0.0	-78.02	292.18	-0.77	-78.79
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2CCOC2=C1	REAL250004958614	0	36	0.0	-71.81	303.57	0.84	-70.97
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958615	0	39	0.0	-65.73	311.66	-0.07	-65.80
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958616	0	33	0.0	-76.80	287.74	0.11	-76.69
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958617	0	32	0.0	-66.10	287.69	-0.28	-66.38
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958618	0	36	0.0	-64.38	296.79	0.69	-63.69
NC1=CN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004958619	0	33	0.0	-69.53	285.96	-3.12	-72.65
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958620	0	31	0.0	-61.81	281.29	0.43	-61.38
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958621	0	40	0.0	-64.19	314.26	1.85	-62.34
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C2OC=CC2=C1	REAL250004958625	0	33	0.0	-66.50	290.05	-1.73	-68.23
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958626	0	40	0.0	-60.51	312.31	1.46	-59.05
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)OC	REAL250004958627	0	37	0.0	-64.22	298.55	-0.24	-64.46
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC1	REAL250004958628	0	43	0.0	-63.47	330.28	2.41	-61.06
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958631	0	37	0.0	-66.63	312.77	0.83	-65.80
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958632	0	37	0.0	-65.34	312.91	0.87	-64.47
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CCC(C2)C1	REAL250004958633	0	41	0.0	-64.96	309.73	1.92	-63.04
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958634	0	36	0.0	-62.11	296.82	0.06	-62.05
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958635	0	37	0.0	-67.28	302.87	1.40	-65.88
CCCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=N1	REAL250004958636	0	36	0.0	-65.79	305.83	-2.31	-68.10
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958637	0	36	0.0	-69.87	301.68	0.28	-69.59
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004958638	0	37	0.0	-67.46	307.73	-0.85	-68.31
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=CNC2=CN=C1	REAL250004958639	0	34	0.0	-74.24	291.98	-0.85	-75.09
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)CO2	REAL250004958640	0	36	0.0	-64.57	296.34	-1.04	-65.61
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC(CO1)CCC2	REAL250004958641	0	39	0.0	-66.08	302.31	-0.30	-66.38
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC(C1)CO2	REAL250004958642	0	33	0.0	-66.00	274.34	-1.51	-67.51
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958644	0	35	0.0	-62.91	299.99	-3.47	-66.38
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958645	0	41	0.0	-62.35	329.96	2.08	-60.27
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CC=CCC1	REAL250004958646	0	35	0.0	-63.92	284.17	1.02	-62.90
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958647	0	33	0.0	-64.80	280.59	-0.29	-65.09
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=CN=NN21	REAL250004958648	0	33	0.0	-68.55	287.67	-0.38	-68.93
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCO1	REAL250004958653	0	40	0.0	-67.34	315.99	-3.17	-70.51
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C(F)F)CCCO1	REAL250004958657	0	35	0.0	-66.51	297.71	-1.00	-67.51
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(N2C=NC=N2)CC1	REAL250004958658	0	34	0.0	-61.50	291.55	1.81	-59.69
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958659	0	37	0.0	-68.05	315.07	1.10	-66.95
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958660	0	34	0.0	-65.32	296.16	1.20	-64.12
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958661	0	40	0.0	-65.02	317.87	1.78	-63.24
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NNC1=O	REAL250004958662	0	33	0.0	-63.11	288.70	-3.00	-66.11
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=CC=CN2N=N1	REAL250004958663	0	33	0.0	-75.26	290.14	-0.82	-76.08
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC2CC21	REAL250004958664	0	40	0.0	-66.00	310.80	-1.32	-67.32
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958665	0	34	0.0	-58.21	287.42	-0.03	-58.24
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958666	0	35	0.0	-66.60	299.90	2.06	-64.54
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1C	REAL250004958667	0	37	0.0	-64.82	309.11	0.86	-63.96
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958668	0	37	0.0	-60.91	308.85	1.37	-59.54
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958671	0	34	0.0	-63.76	300.38	0.07	-63.69
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)OC2	REAL250004958672	0	36	0.0	-65.91	296.12	-0.98	-66.89
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2CC2)CCCO1	REAL250004958673	0	39	0.0	-64.42	313.07	0.61	-63.81
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958674	0	36	0.0	-66.12	294.95	-4.42	-70.54
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958676	0	34	0.0	-65.79	283.10	0.52	-65.27
CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958677	0	31	0.0	-65.63	274.48	-0.11	-65.74
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1=O	REAL250004958678	0	33	0.0	-75.51	285.75	-0.20	-75.71
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958681	0	43	0.0	-62.62	338.04	2.42	-60.20
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC=CC1	REAL250004958683	0	34	0.0	-64.65	280.16	-2.59	-67.24
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958684	0	35	0.0	-70.98	287.41	-0.26	-71.24
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC1	REAL250004958688	0	39	0.0	-64.00	305.89	-1.56	-65.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C2N=CC=CN12	REAL250004958689	0	33	0.0	-75.94	287.70	2.13	-73.81
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958690	0	42	0.0	-61.25	333.19	-1.20	-62.45
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CC2F)C1	REAL250004958691	0	35	0.0	-65.09	295.97	1.36	-63.73
CC(N)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(F)(F)F	REAL250004958692	0	32	0.0	-62.15	280.43	-3.41	-65.56
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958694	0	40	0.0	-64.94	328.44	2.76	-62.18
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958695	0	37	0.0	-62.11	311.09	-1.65	-63.76
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958696	0	38	0.0	-64.30	302.12	1.68	-62.62
COCCOCC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958697	0	39	0.0	-69.89	332.38	-1.55	-71.44
CC1=CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958698	0	38	0.0	-65.04	304.97	1.60	-63.44
CC[C@H](CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958699	0	42	0.0	-62.98	317.66	1.54	-61.44
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958700	0	35	0.0	-65.09	283.79	1.23	-63.86
CCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)N1C=NC=N1	REAL250004958701	0	36	0.0	-61.64	301.98	1.38	-60.26
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958703	0	33	0.0	-72.48	284.46	-3.34	-75.82
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958704	0	36	0.0	-67.83	300.28	-0.54	-68.37
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958705	0	35	0.0	-65.76	299.81	1.38	-64.38
CC1=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC=C1	REAL250004958706	0	34	0.0	-63.84	299.50	1.28	-62.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2N=CC=C2C=C1	REAL250004958707	0	34	0.0	-68.27	294.73	0.75	-67.52
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC2=NN=CN21	REAL250004958708	0	37	0.0	-63.72	302.11	1.79	-61.93
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958712	0	38	0.0	-68.45	310.59	-0.53	-68.98
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958713	0	35	0.0	-63.65	286.16	1.11	-62.54
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN=C1	REAL250004958714	0	37	0.0	-70.96	317.12	-0.16	-71.12
O=C(CCC1=CC=CC(=O)N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958715	0	37	0.0	-65.72	316.16	-0.82	-66.54
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NC2=C1CCC2	REAL250004958716	0	37	0.0	-68.55	306.03	0.99	-67.56
O=C(CCCCCF)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958717	0	36	0.0	-64.92	301.04	1.04	-63.88
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C	REAL250004958718	0	36	0.0	-67.10	304.42	-1.51	-68.61
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOC(=O)CC1	REAL250004958722	0	37	0.0	-67.78	300.52	0.32	-67.46
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(=O)CO1	REAL250004958723	0	31	0.0	-66.61	269.29	-1.93	-68.54
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958724	0	32	0.0	-68.41	280.98	-1.99	-70.40
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958725	0	37	0.0	-65.87	312.30	1.52	-64.35
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CN(C)C1=O	REAL250004958728	0	37	0.0	-64.24	313.07	0.43	-63.81
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958729	0	33	0.0	-67.56	284.51	-2.10	-69.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004958730	0	32	0.0	-68.28	275.69	0.69	-67.59
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CNCC(F)(F)C1	REAL250004958733	0	36	0.0	-61.74	298.79	-2.50	-64.24
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(F)(F)CC[NH2+]1	REAL250004958734	0	36	0.0	-61.81	299.48	-2.28	-64.09
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(F)(F)CCN1	REAL250004958734	1	36	0.0	-61.81	299.48	-2.28	-64.09
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958737	0	36	0.0	-65.23	304.93	-3.83	-69.06
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC=C(F)C=N1	REAL250004958738	0	29	0.0	-67.72	265.49	-1.67	-69.39
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NN1CC1CC1	REAL250004958740	0	38	0.0	-67.12	311.64	1.70	-65.42
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958741	0	41	0.0	-62.81	311.01	-0.40	-63.21
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=NN=CN21	REAL250004958742	0	33	0.0	-65.19	285.55	2.25	-62.94
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958744	0	39	0.0	-66.57	314.23	-0.51	-67.08
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC(F)(F)CO1	REAL250004958745	0	35	0.0	-70.37	296.55	-0.03	-70.40
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004958746	0	32	0.0	-68.48	282.43	-2.37	-70.85
CCN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C	REAL250004958748	0	37	0.0	-73.26	313.56	0.03	-73.23
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958749	0	38	0.0	-72.93	311.28	2.51	-70.42
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958750	0	38	0.0	-63.66	303.89	1.97	-61.69
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2N=NC=C2C=C1	REAL250004958751	0	33	0.0	-68.89	289.43	-0.54	-69.43
O=C(CCNC1=CN=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958752	0	37	0.0	-63.50	315.03	-1.44	-64.94
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958753	0	41	0.0	-65.00	326.91	2.45	-62.55
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2=CC=NN2C1	REAL250004958754	0	38	0.0	-62.90	311.61	0.08	-62.82
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958755	0	35	0.0	-69.15	303.68	-0.88	-70.03
C=CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958757	0	35	0.0	-66.12	285.23	1.12	-65.00
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958759	0	43	0.0	-65.97	330.31	2.21	-63.76
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)C[C@H]12	REAL250004958760	0	35	0.0	-66.63	288.73	1.19	-65.44
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958761	0	34	0.0	-65.42	295.09	0.36	-65.06
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2=CC=CN=C2C1	REAL250004958766	0	37	0.0	-64.27	307.28	0.86	-63.41
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOC1	REAL250004958767	0	38	0.0	-61.76	302.70	-0.80	-62.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1COC(=O)O1	REAL250004958768	0	29	0.0	-71.83	258.78	-1.14	-72.97
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004958769	0	35	0.0	-65.30	279.39	0.96	-64.34
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1COC2COCC21	REAL250004958770	0	37	0.0	-63.49	298.12	-2.80	-66.29
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958771	0	33	0.0	-69.40	285.08	-0.24	-69.64
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958772	0	38	0.0	-70.71	301.02	-0.05	-70.76
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958774	0	36	0.0	-62.27	302.26	-2.28	-64.55
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NN1C	REAL250004958775	0	34	0.0	-73.51	290.93	-0.87	-74.38
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2C1C2(F)F	REAL250004958777	0	35	0.0	-64.46	295.45	1.25	-63.21
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958778	0	41	0.0	-64.33	313.68	2.05	-62.28
CCCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958779	0	40	0.0	-65.30	328.48	0.17	-65.13
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2C=NN=C2C=N1	REAL250004958780	0	32	0.0	-63.98	284.51	0.36	-63.62
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958781	0	45	0.0	-62.51	335.20	2.02	-60.49
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CO1	REAL250004958782	0	41	0.0	-63.57	318.07	-0.15	-63.72
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CCCC1C2(F)F	REAL250004958783	0	35	0.0	-67.71	295.52	1.30	-66.41
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(C2CC2)C=CO1	REAL250004958784	0	35	0.0	-68.72	297.84	1.00	-67.72
CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCO1	REAL250004958785	0	38	0.0	-66.97	301.11	0.22	-66.75
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958786	0	37	0.0	-69.28	315.75	-1.45	-70.73
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN2N=NC=C12	REAL250004958787	0	33	0.0	-64.77	287.56	-0.31	-65.08
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2C3CC1C(=O)C32	REAL250004958789	0	35	0.0	-72.94	292.59	0.68	-72.26
NOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958790	0	33	0.0	-65.80	280.62	-3.26	-69.06
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958791	0	38	0.0	-63.92	310.31	2.05	-61.87
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958792	0	32	0.0	-63.89	279.75	-0.40	-64.29
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958793	0	37	0.0	-67.45	312.33	-0.33	-67.78
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958794	0	42	0.0	-64.09	325.66	1.81	-62.28
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958795	0	41	0.0	-67.03	328.99	2.37	-64.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC12CCC2	REAL250004958796	0	41	0.0	-66.16	317.16	2.07	-64.09
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(C2CCC2)C1	REAL250004958798	0	41	0.0	-65.16	324.98	2.51	-62.65
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)CN12	REAL250004958801	0	37	0.0	-64.74	309.02	0.94	-63.80
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958802	0	37	0.0	-66.85	294.96	-3.37	-70.22
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958802	1	37	0.0	-66.85	294.96	-3.37	-70.22
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958803	1	33	0.0	-64.61	286.62	-5.18	-69.79
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958803	1	33	0.0	-64.61	286.62	-5.18	-69.79
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958806	0	33	0.0	-62.68	278.88	-5.29	-67.97
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CC1(F)F	REAL250004958810	0	28	0.0	-66.98	252.46	-0.41	-67.39
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1CC1(F)F	REAL250004958811	0	28	0.0	-63.62	253.69	-0.47	-64.09
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NS1	REAL250004958813	0	32	0.0	-63.21	289.41	-3.58	-66.79
CC12CC(CC(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)CO2	REAL250004958816	0	39	0.0	-65.13	312.65	-0.28	-65.41
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)C[C@@H]12	REAL250004958817	0	35	0.0	-67.89	290.07	1.19	-66.70
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958818	0	33	0.0	-68.11	274.54	-2.36	-70.47
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C#N	REAL250004958824	0	34	0.0	-62.34	302.92	0.08	-62.26
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CCC(=O)O1	REAL250004958825	0	31	0.0	-75.06	269.14	-0.17	-75.23
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958831	0	36	0.0	-62.12	309.85	-2.27	-64.39
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1F	REAL250004958832	0	33	0.0	-73.20	286.28	-1.07	-74.27
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958835	0	36	0.0	-69.31	305.07	-3.33	-72.64
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958835	1	36	0.0	-69.31	305.07	-3.33	-72.64
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958837	0	36	0.0	-61.03	301.25	-4.38	-65.41
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958838	0	36	0.0	-66.58	303.15	-3.18	-69.76
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958838	1	36	0.0	-66.58	303.15	-3.18	-69.76
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958839	0	33	0.0	-66.79	288.24	-2.75	-69.54
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(F)C1CCC1	REAL250004958841	0	34	0.0	-63.57	282.36	0.65	-62.92
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(F)C1CCOC1	REAL250004958842	0	35	0.0	-62.29	287.98	-1.31	-63.60
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958843	0	41	0.0	-71.22	324.79	1.09	-70.13
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CCC2)CO1	REAL250004958846	0	39	0.0	-70.73	313.51	0.78	-69.95
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC2=NC=CN2C=C1	REAL250004958847	0	33	0.0	-70.15	289.98	1.97	-68.18
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CC(F)C2)C1	REAL250004958850	0	38	0.0	-64.37	312.33	1.83	-62.54
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC(C1)OC2	REAL250004958860	0	33	0.0	-64.44	274.50	-1.67	-66.11
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=CN=NN2C=C1	REAL250004958862	0	33	0.0	-65.11	289.16	-0.43	-65.54
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958863	0	38	0.0	-64.02	307.51	-2.44	-66.46
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958864	0	40	0.0	-64.37	316.45	1.68	-62.69
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958868	0	35	0.0	-68.89	283.08	-1.45	-70.34
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CO1	REAL250004958869	0	41	0.0	-64.15	325.88	0.12	-64.03
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCC(=O)C1	REAL250004958870	0	39	0.0	-62.87	306.63	0.65	-62.22
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958871	0	36	0.0	-63.25	307.77	-1.05	-64.30
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958872	0	43	0.0	-63.86	323.08	2.19	-61.67
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958873	0	34	0.0	-64.51	294.83	0.94	-63.57
CC1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1Cl	REAL250004958874	0	31	0.0	-64.86	286.21	-1.66	-66.52
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(=O)C1	REAL250004958875	0	31	0.0	-63.87	278.93	-0.93	-64.80
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)CCO2	REAL250004958876	0	39	0.0	-66.38	308.73	-0.34	-66.72
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958877	0	37	0.0	-66.42	305.97	0.64	-65.78
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@@H]1C(F)F	REAL250004958878	0	31	0.0	-68.16	263.77	0.21	-67.95
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCS1	REAL250004958880	0	38	0.0	-64.25	312.61	1.53	-62.72
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CCCC1	REAL250004958881	0	38	0.0	-63.77	300.34	1.48	-62.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2CCC2)CC1	REAL250004958882	0	38	0.0	-67.84	302.78	1.80	-66.04
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2=CC=NC=C2)CC1	REAL250004958883	0	37	0.0	-66.50	306.46	1.57	-64.93
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C[NH2+]1	REAL250004958884	0	40	0.0	-69.16	316.52	-2.64	-71.80
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CN1	REAL250004958884	1	40	0.0	-69.16	316.52	-2.64	-71.80
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958885	0	36	0.0	-63.20	295.49	0.66	-62.54
COC1CC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958886	0	41	0.0	-65.58	333.31	0.39	-65.19
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NO1	REAL250004958894	0	36	0.0	-69.19	305.69	0.31	-68.88
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NNC=C1C1CCC1	REAL250004958897	0	38	0.0	-66.00	313.90	-0.11	-66.11
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(C2CCC2)C=NN1	REAL250004958897	1	38	0.0	-66.00	313.90	-0.11	-66.11
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@]12COC[C@H]1C2(F)F	REAL250004958898	0	33	0.0	-63.91	287.87	-1.31	-65.22
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958899	0	30	0.0	-69.88	265.13	0.45	-69.43
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958900	0	38	0.0	-61.44	307.02	-2.66	-64.10
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CS1	REAL250004958901	0	34	0.0	-67.11	297.77	1.32	-65.79
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958904	0	37	0.0	-67.17	315.83	1.16	-66.01
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958906	0	36	0.0	-64.47	294.26	0.40	-64.07
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC2CC2C1	REAL250004958907	0	36	0.0	-61.69	297.41	0.94	-60.75
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958908	0	38	0.0	-72.18	309.49	-2.57	-74.75
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(F)(F)C1	REAL250004958909	0	33	0.0	-61.62	284.05	-2.84	-64.46
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004958910	0	36	0.0	-70.14	297.44	-2.46	-72.60
CC1CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)O1	REAL250004958911	0	41	0.0	-63.02	326.84	0.15	-62.87
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=COC(Cl)=C1	REAL250004958912	0	28	0.0	-65.30	267.54	-0.49	-65.79
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC(F)=C1	REAL250004958913	0	31	0.0	-61.37	282.22	0.68	-60.69
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)[C@@H]1C(F)F	REAL250004958914	0	37	0.0	-62.91	300.36	1.43	-61.48
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC(C2CC2)=CC=N1	REAL250004958915	0	37	0.0	-69.17	313.04	1.19	-67.98
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958916	0	39	0.0	-62.95	322.89	1.07	-61.88
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2C3CC1CC32	REAL250004958917	0	36	0.0	-66.80	287.70	1.47	-65.33
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(N2C=CN=C2)C1	REAL250004958918	0	38	0.0	-69.66	315.58	1.84	-67.82
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCN2C=NN=C12	REAL250004958919	0	37	0.0	-66.81	304.69	1.63	-65.18
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004958927	0	38	0.0	-66.07	318.04	2.94	-63.13
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958928	0	30	0.0	-66.86	266.87	-3.66	-70.52
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004958931	0	38	0.0	-75.36	324.68	0.86	-74.50
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=N1	REAL250004958932	0	36	0.0	-85.16	304.25	-1.08	-86.24
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(N)=N1	REAL250004958940	0	36	0.0	-79.04	302.20	-1.51	-80.55
C[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)N1C=NN=N1	REAL250004958943	0	35	0.0	-75.76	296.65	-0.68	-76.44
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958944	0	37	0.0	-72.78	307.82	-2.30	-75.08
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004958948	0	39	0.0	-73.77	310.25	0.23	-73.54
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958949	0	43	0.0	-72.93	341.34	2.86	-70.07
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958950	0	41	0.0	-75.38	325.59	0.26	-75.12
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2CCCC21	REAL250004958951	0	41	0.0	-73.09	312.76	2.36	-70.73
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CO1	REAL250004958967	0	36	0.0	-79.76	306.43	-2.50	-82.26
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CO1	REAL250004958967	1	36	0.0	-79.76	306.43	-2.50	-82.26
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958968	0	36	0.0	-74.24	296.79	-2.07	-76.31
CSCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958970	0	34	0.0	-70.58	292.94	0.62	-69.96
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958971	0	40	0.0	-75.14	327.60	1.82	-73.32
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958979	0	42	0.0	-70.39	339.74	-2.87	-73.26
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958991	0	36	0.0	-70.25	313.98	-1.70	-71.95
CC(C)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958992	0	39	0.0	-73.00	308.77	1.45	-71.55
CCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959001	0	39	0.0	-72.00	304.66	1.38	-70.62
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959002	0	45	0.0	-73.04	343.25	3.37	-69.67
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959003	0	40	0.0	-74.44	320.53	3.12	-71.32
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959004	0	40	0.0	-73.78	325.15	2.89	-70.89
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959005	0	43	0.0	-70.79	320.06	2.25	-68.54
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959006	0	43	0.0	-72.68	324.68	2.32	-70.36
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1(C)C	REAL250004959007	0	43	0.0	-73.92	330.43	2.98	-70.94
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959008	0	42	0.0	-73.42	329.87	2.22	-71.20
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959009	0	36	0.0	-75.03	297.09	0.59	-74.44
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959010	0	33	0.0	-88.88	289.74	-3.51	-92.39
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2=CC=CC=C21	REAL250004959011	0	38	0.0	-75.25	313.28	2.92	-72.33
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC=CC1	REAL250004959012	0	35	0.0	-73.71	283.86	1.13	-72.58
C=CCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959013	0	37	0.0	-72.88	304.01	1.49	-71.39
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959014	0	40	0.0	-74.05	329.62	3.03	-71.02
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959015	0	36	0.0	-76.55	297.71	0.51	-76.04
CO[C@@H](C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959016	0	34	0.0	-77.00	281.27	-0.68	-77.68
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959017	0	33	0.0	-73.99	282.34	-0.28	-74.27
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959018	0	36	0.0	-74.42	302.27	0.65	-73.77
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCCCC1	REAL250004959019	0	43	0.0	-73.52	321.12	2.40	-71.12
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC=CCC1	REAL250004959020	0	38	0.0	-73.37	302.22	1.82	-71.55
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959021	0	37	0.0	-81.93	310.85	-0.41	-82.34
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959022	0	33	0.0	-68.04	287.84	0.54	-67.50
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959023	0	40	0.0	-70.95	321.11	-1.48	-72.43
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC(C2CC2)=NN1	REAL250004959024	0	38	0.0	-72.80	318.83	0.17	-72.63
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959025	0	30	0.0	-66.28	280.03	0.55	-65.73
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CSC=N1	REAL250004959026	0	30	0.0	-77.87	271.67	-1.43	-79.30
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC12CC2	REAL250004959027	0	35	0.0	-74.78	291.17	1.64	-73.14
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959028	0	40	0.0	-73.54	324.99	2.86	-70.68
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=C(Cl)O1	REAL250004959029	0	31	0.0	-71.18	285.31	0.30	-70.88
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCOCC1	REAL250004959030	0	38	0.0	-74.54	301.43	-0.49	-75.03
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CSC=C1	REAL250004959031	0	31	0.0	-77.04	277.01	0.66	-76.38
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959032	0	39	0.0	-72.56	324.45	1.39	-71.17
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959033	0	36	0.0	-75.08	305.16	0.55	-74.53
O=C(COC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959034	0	41	0.0	-76.91	327.73	1.65	-75.26
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959035	0	43	0.0	-72.84	324.71	2.33	-70.51
CCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959036	0	37	0.0	-71.15	303.73	-0.58	-71.73
O=C(CC1CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959037	0	37	0.0	-73.28	296.11	1.45	-71.83
O=C(CC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959038	0	38	0.0	-73.00	303.16	-0.51	-73.51
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959039	0	41	0.0	-73.21	324.10	2.59	-70.62
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959040	0	37	0.0	-78.13	309.91	1.08	-77.05
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=C(F)C=C1	REAL250004959041	0	34	0.0	-73.41	292.24	1.85	-71.56
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CN=C1	REAL250004959042	0	33	0.0	-74.16	280.81	0.01	-74.15
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959043	0	34	0.0	-72.42	298.46	1.48	-70.94
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959044	0	38	0.0	-82.25	313.17	2.18	-80.07
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CO1	REAL250004959045	0	31	0.0	-76.68	268.26	-0.31	-76.99
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959046	0	34	0.0	-70.58	286.58	-2.92	-73.50
CCCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959047	0	45	0.0	-72.64	355.70	3.27	-69.37
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)SC=C1	REAL250004959048	0	34	0.0	-74.98	293.92	1.34	-73.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)S1	REAL250004959049	0	34	0.0	-77.10	298.83	1.50	-75.60
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959050	0	38	0.0	-77.52	315.27	1.09	-76.43
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1F	REAL250004959051	0	34	0.0	-82.73	290.40	1.84	-80.89
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959052	0	34	0.0	-78.02	285.84	1.78	-76.24
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959053	0	40	0.0	-72.84	329.61	3.17	-69.67
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCCC1	REAL250004959054	0	40	0.0	-74.16	310.52	1.89	-72.27
CCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959055	0	39	0.0	-72.84	312.70	1.71	-71.13
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=CO1	REAL250004959056	0	34	0.0	-75.94	286.70	0.41	-75.53
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959057	0	38	0.0	-73.72	303.57	1.89	-71.83
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959058	0	40	0.0	-70.60	327.73	-1.28	-71.88
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959059	0	34	0.0	-79.94	283.81	1.26	-78.68
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959060	0	41	0.0	-71.61	319.12	0.22	-71.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959061	0	37	0.0	-78.06	307.24	2.46	-75.60
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959062	0	38	0.0	-81.04	315.44	1.05	-79.99
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959063	0	35	0.0	-73.06	306.65	2.19	-70.87
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC1	REAL250004959064	0	37	0.0	-73.98	291.98	1.27	-72.71
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959065	0	37	0.0	-75.74	301.98	2.37	-73.37
O=C(CC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959066	0	40	0.0	-73.00	311.41	1.98	-71.02
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959067	0	40	0.0	-76.11	323.41	3.04	-73.07
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959068	0	40	0.0	-78.73	328.65	3.10	-75.63
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959069	0	43	0.0	-73.18	333.91	2.76	-70.42
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC(F)=C1	REAL250004959070	0	34	0.0	-77.93	292.26	1.85	-76.08
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CS1	REAL250004959071	0	31	0.0	-76.40	277.03	0.71	-75.69
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959072	0	39	0.0	-69.99	301.40	1.18	-68.81
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1C	REAL250004959073	0	40	0.0	-76.02	318.72	2.94	-73.08
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959074	0	34	0.0	-72.17	298.20	1.31	-70.86
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959075	0	40	0.0	-77.58	328.72	3.22	-74.36
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959076	0	45	0.0	-72.46	345.72	3.50	-68.96
CCC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959077	0	39	0.0	-72.89	300.32	1.81	-71.08
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(C)=C1	REAL250004959078	0	40	0.0	-75.65	323.26	3.08	-72.57
CC(C)SCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959079	0	37	0.0	-74.86	311.01	1.34	-73.52
CCCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959080	0	40	0.0	-74.17	335.73	2.28	-71.89
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959081	0	37	0.0	-78.45	307.25	2.45	-76.00
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1C	REAL250004959082	0	40	0.0	-78.98	324.33	2.95	-76.03
CCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959083	0	34	0.0	-76.56	282.78	-0.40	-76.96
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959084	0	34	0.0	-75.83	290.25	-0.52	-76.35
CSC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959085	0	34	0.0	-75.45	289.72	0.39	-75.06
CCSCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959086	0	37	0.0	-70.60	314.41	1.51	-69.09
CCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959087	0	42	0.0	-72.65	334.20	2.49	-70.16
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C(C)O1	REAL250004959088	0	37	0.0	-76.48	308.61	1.24	-75.24
CCCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959089	0	39	0.0	-73.55	308.37	1.44	-72.11
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)OC=C1	REAL250004959090	0	34	0.0	-76.28	286.27	0.29	-75.99
C=CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959091	0	35	0.0	-74.56	305.54	1.27	-73.29
O=C(CC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959092	0	38	0.0	-78.52	304.31	0.40	-78.12
COCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959093	0	38	0.0	-73.03	326.41	-0.22	-73.25
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959094	0	37	0.0	-76.87	311.78	1.25	-75.62
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959095	0	37	0.0	-81.45	309.00	-2.29	-83.74
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959096	0	35	0.0	-80.57	289.92	1.64	-78.93
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959099	0	36	0.0	-78.90	301.05	-0.38	-79.28
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959100	0	36	0.0	-79.35	300.80	-0.33	-79.68
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959106	0	36	0.0	-74.21	300.30	-6.68	-80.89
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959107	0	36	0.0	-73.77	296.21	-0.05	-73.82
N[C@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959109	0	39	0.0	-75.60	320.65	-0.61	-76.21
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959111	0	41	0.0	-69.42	315.12	-1.36	-70.78
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1N	REAL250004959115	0	39	0.0	-79.21	318.70	0.43	-78.78
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CC=C1N	REAL250004959116	0	39	0.0	-80.19	318.70	0.40	-79.79
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959117	0	39	0.0	-74.56	323.31	0.24	-74.32
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959118	0	39	0.0	-74.70	323.31	0.23	-74.47
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2CCC1C2	REAL250004959123	0	41	0.0	-74.49	310.54	2.11	-72.38
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N1C	REAL250004959124	0	38	0.0	-81.06	309.67	2.08	-78.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959125	0	34	0.0	-77.40	290.29	0.47	-76.93
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959126	0	35	0.0	-78.03	306.80	2.13	-75.90
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959127	0	43	0.0	-72.67	328.05	2.61	-70.06
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959129	0	36	0.0	-70.49	301.76	-5.82	-76.31
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959129	1	36	0.0	-70.49	301.76	-5.82	-76.31
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959134	0	39	0.0	-70.98	321.11	0.67	-70.31
N[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959142	0	39	0.0	-75.12	320.68	-0.61	-75.73
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C[NH2+]CCO1	REAL250004959149	0	37	0.0	-76.95	297.62	-3.13	-80.08
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CNCCO1	REAL250004959149	1	37	0.0	-76.95	297.62	-3.13	-80.08
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959155	0	39	0.0	-75.60	320.56	-0.58	-76.18
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959164	0	35	0.0	-75.70	295.79	-1.26	-76.96
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1COCCN1	REAL250004959166	0	37	0.0	-71.52	296.89	-4.00	-75.52
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=COC=C1	REAL250004959168	0	31	0.0	-78.99	268.58	-0.32	-79.31
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959169	0	40	0.0	-71.54	314.71	-3.20	-74.74
O=C(CC1COCCN1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959169	1	40	0.0	-71.54	314.71	-3.20	-74.74
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1COCCN1	REAL250004959170	0	37	0.0	-72.19	297.61	-3.94	-76.13
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)S1	REAL250004959171	0	32	0.0	-77.88	287.35	-2.22	-80.10
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(O)=C1	REAL250004959177	0	37	0.0	-80.49	309.56	-1.96	-82.45
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959178	0	36	0.0	-76.57	306.24	-2.53	-79.10
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959178	1	36	0.0	-76.57	306.24	-2.53	-79.10
COCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959183	0	36	0.0	-71.95	296.98	-4.50	-76.45
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959185	0	35	0.0	-70.27	295.97	-2.37	-72.64
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959190	0	34	0.0	-73.78	292.28	-1.98	-75.76
C#CCNCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959190	1	34	0.0	-73.78	292.28	-1.98	-75.76
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959191	0	37	0.0	-71.32	313.53	-3.38	-74.70
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959191	1	37	0.0	-71.32	313.53	-3.38	-74.70
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959192	0	36	0.0	-75.38	300.83	-1.44	-76.82
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1N	REAL250004959193	0	36	0.0	-81.18	304.30	-1.91	-83.09
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959194	0	39	0.0	-76.96	317.04	0.24	-76.72
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCC1	REAL250004959195	0	40	0.0	-74.79	310.58	1.78	-73.01
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=NN1C	REAL250004959196	0	37	0.0	-75.49	305.77	-0.08	-75.57
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959197	0	36	0.0	-72.73	306.94	0.54	-72.19
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[NH2+]CCO1	REAL250004959208	0	37	0.0	-77.37	297.62	-3.14	-80.51
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CNCCO1	REAL250004959208	1	37	0.0	-77.37	297.62	-3.14	-80.51
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959209	0	35	0.0	-78.91	296.95	-1.41	-80.32
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C[NH2+]CCO1	REAL250004959211	0	40	0.0	-69.89	311.71	-3.39	-73.28
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CNCCO1	REAL250004959211	1	40	0.0	-69.89	311.71	-3.39	-73.28
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959214	0	34	0.0	-77.94	291.55	-3.24	-81.18
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1C[NH2+]CCO1	REAL250004959216	0	37	0.0	-77.28	297.62	-3.14	-80.42
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1CNCCO1	REAL250004959216	1	37	0.0	-77.28	297.62	-3.14	-80.42
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959221	0	39	0.0	-73.05	319.92	0.34	-72.71
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=C1	REAL250004959226	0	35	0.0	-79.94	296.81	-2.27	-82.21
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CC=N1	REAL250004959231	0	38	0.0	-75.16	318.52	-2.43	-77.59
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CC=N1	REAL250004959231	1	38	0.0	-75.16	318.52	-2.43	-77.59
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=C1	REAL250004959233	0	38	0.0	-79.67	316.80	-1.39	-81.06
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959234	0	39	0.0	-78.96	320.95	0.54	-78.42
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959237	0	37	0.0	-72.09	310.61	0.35	-71.74
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959238	0	36	0.0	-74.20	305.03	0.36	-73.84
COC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959240	0	38	0.0	-75.57	309.83	-0.36	-75.93
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959241	0	43	0.0	-74.85	345.51	0.93	-73.92
COCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959242	0	40	0.0	-72.15	324.88	0.00	-72.15
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959243	0	37	0.0	-73.86	298.18	1.44	-72.42
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CNC(=O)C1	REAL250004959244	0	35	0.0	-73.18	288.74	-3.03	-76.21
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959245	0	41	0.0	-74.96	338.13	0.76	-74.20
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004959246	0	42	0.0	-76.61	323.71	2.99	-73.62
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959247	0	36	0.0	-71.78	304.42	-0.88	-72.66
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959248	0	38	0.0	-75.66	308.22	-0.68	-76.34
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(C(F)F)CCC1	REAL250004959249	0	37	0.0	-72.05	305.18	1.40	-70.65
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CN(C2CC2)N=C1	REAL250004959250	0	38	0.0	-75.99	319.88	1.01	-74.98
CC(C)(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(F)F	REAL250004959251	0	39	0.0	-68.59	311.38	1.35	-67.24
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959252	0	41	0.0	-78.19	325.62	1.22	-76.97
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC1F	REAL250004959253	0	34	0.0	-77.92	278.97	0.73	-77.19
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=C(C2CC2)N=CO1	REAL250004959254	0	37	0.0	-75.74	312.51	-1.39	-77.13
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC(F)C1	REAL250004959255	0	40	0.0	-72.83	315.15	1.96	-70.87
COC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959256	0	37	0.0	-74.04	301.02	-0.07	-74.11
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC(F)(F)C1	REAL250004959257	0	37	0.0	-69.91	304.59	1.33	-68.58
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CN(C2CC2)N=N1	REAL250004959258	0	37	0.0	-75.11	315.13	-0.53	-75.64
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959259	0	37	0.0	-73.95	313.36	1.86	-72.09
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[C@H]1C1CCC1	REAL250004959260	0	41	0.0	-75.19	328.41	2.91	-72.28
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959261	0	41	0.0	-74.31	320.46	2.34	-71.97
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC(C2CC2)C1	REAL250004959262	0	41	0.0	-74.32	328.13	2.86	-71.46
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959263	0	42	0.0	-71.81	326.16	2.14	-69.67
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCCO1	REAL250004959264	0	38	0.0	-78.14	302.47	0.65	-77.49
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCOC1	REAL250004959265	0	38	0.0	-71.84	301.79	-0.86	-72.70
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004959266	0	42	0.0	-74.41	321.54	2.66	-71.75
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CN=C2CCCN12	REAL250004959267	0	38	0.0	-84.18	313.64	1.18	-83.00
CC(=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)(C)C	REAL250004959268	0	43	0.0	-73.59	332.21	2.29	-71.30
CCCC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959269	0	37	0.0	-74.79	304.38	1.54	-73.25
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959270	0	35	0.0	-75.71	300.79	1.06	-74.65
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959271	0	41	0.0	-78.81	318.47	1.50	-77.31
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959272	0	38	0.0	-75.90	318.15	2.88	-73.02
COCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959273	0	37	0.0	-71.33	301.58	-0.86	-72.19
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959274	0	40	0.0	-68.48	319.92	1.12	-67.36
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCO1	REAL250004959275	0	41	0.0	-72.42	316.52	0.14	-72.28
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959276	0	42	0.0	-72.35	318.79	1.89	-70.46
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959277	0	42	0.0	-72.16	320.95	1.84	-70.32
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959278	0	42	0.0	-72.56	324.23	2.72	-69.84
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959279	0	37	0.0	-74.78	313.03	1.12	-73.66
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCCC1F	REAL250004959280	0	40	0.0	-73.17	314.95	2.18	-70.99
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959281	0	45	0.0	-71.75	343.31	2.64	-69.11
C[C@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959282	0	40	0.0	-73.73	325.13	2.89	-70.84
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCOC1	REAL250004959283	0	41	0.0	-75.05	316.46	0.02	-75.03
COC(C)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959284	0	40	0.0	-73.77	322.92	-0.01	-73.78
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959285	0	40	0.0	-73.37	312.40	1.97	-71.40
COCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959286	0	40	0.0	-73.59	319.37	-0.17	-73.76
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCC1	REAL250004959287	0	43	0.0	-73.42	322.06	2.94	-70.48
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959288	0	38	0.0	-77.90	321.85	0.72	-77.18
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959289	0	40	0.0	-73.07	320.87	2.19	-70.88
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=COC=N1	REAL250004959290	0	30	0.0	-76.30	263.09	-3.80	-80.10
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1=O	REAL250004959291	0	37	0.0	-87.66	309.32	0.87	-86.79
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959292	0	45	0.0	-72.89	335.75	2.31	-70.58
C[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959293	0	40	0.0	-74.02	325.14	2.89	-71.13
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959294	0	43	0.0	-73.99	331.22	2.53	-71.46
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959295	0	38	0.0	-74.40	320.59	0.52	-73.88
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959296	0	37	0.0	-74.30	311.27	1.10	-73.20
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959297	0	38	0.0	-76.82	319.84	-2.89	-79.71
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959298	0	45	0.0	-72.83	346.44	2.62	-70.21
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959299	0	41	0.0	-75.16	327.11	2.65	-72.51
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959300	0	37	0.0	-79.43	308.38	0.05	-79.38
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=NO1	REAL250004959301	0	36	0.0	-80.42	304.39	0.56	-79.86
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959302	0	39	0.0	-71.96	302.77	1.21	-70.75
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2CCC1O2	REAL250004959303	0	39	0.0	-78.73	306.29	-0.15	-78.88
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959304	0	37	0.0	-75.72	311.88	0.31	-75.41
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959305	0	37	0.0	-82.12	311.12	0.27	-81.85
CCC(SC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959306	0	37	0.0	-72.22	311.44	1.14	-71.08
CSC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959307	0	37	0.0	-73.52	308.76	1.17	-72.35
CC1C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1C1CC1	REAL250004959308	0	41	0.0	-73.82	330.43	2.90	-70.92
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC12CC2	REAL250004959309	0	41	0.0	-74.38	321.94	2.44	-71.94
COCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959310	0	37	0.0	-75.04	303.38	-0.78	-75.82
CCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959311	0	37	0.0	-77.11	302.76	0.34	-76.77
CCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959312	0	40	0.0	-74.88	325.23	0.19	-74.69
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959313	0	43	0.0	-77.09	344.37	1.82	-75.27
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959314	0	40	0.0	-71.33	324.00	0.17	-71.16
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959315	0	39	0.0	-72.00	324.49	1.40	-70.60
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959316	0	34	0.0	-75.17	283.54	-0.10	-75.27
O=C(COCC1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959317	0	38	0.0	-76.95	314.45	1.19	-75.76
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959318	0	34	0.0	-79.79	287.28	-1.18	-80.97
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959319	0	37	0.0	-83.29	309.19	0.29	-83.00
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959320	0	38	0.0	-76.12	315.29	1.97	-74.15
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(N)=N1	REAL250004959321	0	37	0.0	-70.08	307.91	-1.18	-71.26
N#CCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959322	0	37	0.0	-73.25	312.06	1.45	-71.80
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959323	0	41	0.0	-73.55	327.69	2.74	-70.81
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959324	0	37	0.0	-74.21	295.88	1.32	-72.89
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959325	0	37	0.0	-76.45	305.75	0.77	-75.68
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959326	0	34	0.0	-75.25	293.89	1.29	-73.96
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959327	0	42	0.0	-69.97	315.63	1.66	-68.31
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959328	0	40	0.0	-69.43	310.06	1.58	-67.85
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959329	0	38	0.0	-73.12	318.78	1.19	-71.93
O=C(CCC1CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959330	0	40	0.0	-73.11	317.94	2.23	-70.88
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959331	0	37	0.0	-76.75	308.07	1.15	-75.60
COC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959332	0	38	0.0	-72.87	308.32	-0.35	-73.22
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=C(C2CC2)O1	REAL250004959333	0	38	0.0	-76.90	321.67	2.11	-74.79
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=N1	REAL250004959334	0	37	0.0	-79.03	318.87	-0.56	-79.59
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2CC1C1CC12	REAL250004959335	0	42	0.0	-72.37	311.81	2.30	-70.07
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(C)O1	REAL250004959336	0	41	0.0	-71.71	320.43	0.11	-71.60
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959337	0	41	0.0	-75.07	327.83	2.87	-72.20
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CO1	REAL250004959338	0	32	0.0	-73.59	289.50	0.18	-73.41
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=CC1=O	REAL250004959339	0	37	0.0	-72.28	310.31	0.58	-71.70
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959340	0	41	0.0	-74.44	326.13	0.48	-73.96
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(C)=N1	REAL250004959341	0	38	0.0	-70.59	314.19	0.30	-70.29
CC1(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959342	0	40	0.0	-73.21	317.68	2.07	-71.14
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=CO1	REAL250004959343	0	36	0.0	-76.17	302.69	-2.27	-78.44
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959344	0	33	0.0	-73.32	279.79	-1.46	-74.78
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959346	0	33	0.0	-72.48	293.70	-0.10	-72.58
COCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959347	0	41	0.0	-76.31	324.74	0.80	-75.51
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959348	0	37	0.0	-79.72	311.42	-0.78	-80.50
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1(F)F	REAL250004959349	0	34	0.0	-74.83	289.33	1.03	-73.80
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1COC(=O)N1	REAL250004959350	0	33	0.0	-75.40	280.63	-4.02	-79.42
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCNC(=O)C1	REAL250004959351	0	38	0.0	-71.71	307.22	-2.06	-73.77
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959352	0	37	0.0	-77.30	305.56	-2.82	-80.12
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C(C1CC1)C1CC1	REAL250004959353	0	41	0.0	-73.28	321.73	3.47	-69.81
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC1	REAL250004959354	0	43	0.0	-73.48	330.10	2.53	-70.95
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959355	0	41	0.0	-73.35	332.83	3.15	-70.20
CC1COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959356	0	38	0.0	-78.96	304.84	0.43	-78.53
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@]12C[C@H]1CCC2	REAL250004959357	0	38	0.0	-76.40	304.18	1.97	-74.43
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959358	0	41	0.0	-72.27	325.59	0.28	-71.99
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(C)=C1	REAL250004959359	0	39	0.0	-76.59	319.29	1.10	-75.49
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1C	REAL250004959360	0	39	0.0	-79.13	320.54	1.04	-78.09
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[C@H]1CF	REAL250004959361	0	34	0.0	-75.89	286.70	0.97	-74.92
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959362	0	38	0.0	-81.56	322.69	2.32	-79.24
C=CCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959363	0	35	0.0	-76.71	295.68	0.18	-76.53
CSCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959364	0	37	0.0	-70.82	311.35	1.18	-69.64
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959365	0	42	0.0	-73.16	324.94	1.84	-71.32
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=NC=CC=N1	REAL250004959366	0	32	0.0	-83.08	277.43	-0.95	-84.03
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)OC=N1	REAL250004959367	0	33	0.0	-74.43	280.93	-3.04	-77.47
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CN=CC(F)=C1	REAL250004959368	0	33	0.0	-71.66	287.23	0.06	-71.60
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CN=N1	REAL250004959369	0	32	0.0	-75.52	276.83	-1.25	-76.77
O=C(CCC1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959370	0	37	0.0	-72.98	301.32	1.71	-71.27
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959371	0	35	0.0	-70.69	299.15	-0.47	-71.16
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959372	0	37	0.0	-73.22	295.34	1.32	-71.90
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC12CCCC2	REAL250004959373	0	41	0.0	-74.22	321.22	2.64	-71.58
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959374	0	41	0.0	-72.90	320.20	2.52	-70.38
CSC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959375	0	32	0.0	-73.59	283.86	0.29	-73.30
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959376	0	33	0.0	-71.30	287.94	-0.09	-71.39
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959377	0	34	0.0	-78.24	287.55	0.30	-77.94
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=CCC1	REAL250004959378	0	38	0.0	-73.65	303.57	1.69	-71.96
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959379	0	43	0.0	-72.73	331.94	2.60	-70.13
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N(C)N=C1	REAL250004959380	0	37	0.0	-74.66	301.92	0.54	-74.12
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2(CCC2)C1	REAL250004959381	0	41	0.0	-74.20	323.94	2.48	-71.72
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2CCC(=O)C21	REAL250004959382	0	37	0.0	-67.55	296.54	0.94	-66.61
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959383	0	43	0.0	-75.89	345.83	1.90	-73.99
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2CC2C1	REAL250004959384	0	38	0.0	-73.64	300.63	1.93	-71.71
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959385	0	40	0.0	-72.60	310.70	1.71	-70.89
CC1=COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959386	0	34	0.0	-77.08	290.27	0.34	-76.74
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959387	0	40	0.0	-71.17	319.75	1.94	-69.23
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004959388	0	38	0.0	-74.08	302.64	2.00	-72.08
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC=CC1	REAL250004959389	0	38	0.0	-73.71	303.20	1.69	-72.02
CCCCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959390	0	43	0.0	-75.71	343.98	2.86	-72.85
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959391	0	36	0.0	-69.29	293.63	0.67	-68.62
CC(CF)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959392	0	33	0.0	-68.86	274.73	0.16	-68.70
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1F	REAL250004959393	0	34	0.0	-79.06	283.11	0.94	-78.12
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC(=O)N1	REAL250004959394	0	38	0.0	-69.95	309.37	-2.11	-72.06
COCC(OC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959395	0	38	0.0	-75.82	311.65	-1.20	-77.02
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959396	0	41	0.0	-74.52	323.52	2.59	-71.93
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCO1	REAL250004959397	0	41	0.0	-78.54	320.02	1.11	-77.43
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12CC1CCCC2	REAL250004959398	0	41	0.0	-76.26	317.56	2.52	-73.74
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2(CC2)C12CC2	REAL250004959399	0	39	0.0	-75.73	323.67	3.12	-72.61
O=C(COC1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959400	0	35	0.0	-77.48	293.15	0.39	-77.09
CC1=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)OC=C1	REAL250004959401	0	37	0.0	-75.72	308.62	1.12	-74.60
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)COC1	REAL250004959402	0	38	0.0	-72.17	302.51	-0.72	-72.89
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CON=C1C1CC1	REAL250004959403	0	37	0.0	-75.47	314.19	1.26	-74.21
CCCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959404	0	45	0.0	-71.60	340.38	3.25	-68.35
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959405	0	40	0.0	-76.80	323.82	1.15	-75.65
CCOC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959406	0	43	0.0	-75.75	337.36	2.20	-73.55
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959407	0	35	0.0	-82.40	291.18	0.23	-82.17
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959408	0	34	0.0	-82.31	289.81	-0.58	-82.89
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959409	0	39	0.0	-74.44	324.67	1.19	-73.25
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=NN1C	REAL250004959410	0	36	0.0	-75.49	300.98	-1.61	-77.10
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959411	0	41	0.0	-72.55	324.90	0.19	-72.36
CSCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959412	0	40	0.0	-71.76	335.94	2.17	-69.59
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959413	0	37	0.0	-77.18	310.20	0.28	-76.90
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959414	0	41	0.0	-76.08	322.32	1.24	-74.84
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959415	0	38	0.0	-68.74	311.03	1.06	-67.68
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCOC1	REAL250004959416	0	38	0.0	-71.79	301.40	-0.46	-72.25
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC=CCC1	REAL250004959417	0	41	0.0	-73.67	316.41	2.42	-71.25
CCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959418	0	37	0.0	-74.42	314.23	1.50	-72.92
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC(F)(F)C1	REAL250004959419	0	34	0.0	-69.47	288.18	0.84	-68.63
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCSCC1	REAL250004959420	0	38	0.0	-72.18	309.77	1.66	-70.52
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959421	0	33	0.0	-76.89	281.68	-0.46	-77.35
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959422	0	37	0.0	-73.23	295.34	1.32	-71.91
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959423	0	36	0.0	-75.13	302.93	-2.30	-77.43
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CO1	REAL250004959424	0	36	0.0	-76.13	306.56	-2.30	-78.43
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959425	0	33	0.0	-77.10	291.70	-0.46	-77.56
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959426	0	38	0.0	-77.37	312.14	-0.26	-77.63
O=C(COC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959427	0	39	0.0	-79.89	318.24	-0.94	-80.83
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959428	0	38	0.0	-75.41	303.75	1.92	-73.49
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=N1	REAL250004959429	0	37	0.0	-74.52	319.57	-0.60	-75.12
COCC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959430	0	41	0.0	-73.71	331.00	0.58	-73.13
CCOC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959431	0	41	0.0	-77.88	332.33	2.14	-75.74
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959432	0	41	0.0	-79.27	326.61	1.41	-77.86
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1CCC(=O)O1	REAL250004959433	0	34	0.0	-80.58	286.78	0.60	-79.98
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=C2CCCN2N=C1	REAL250004959434	0	38	0.0	-78.45	313.97	0.28	-78.17
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(F)CCOCC1	REAL250004959435	0	38	0.0	-72.41	306.43	-0.52	-72.93
COCCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959436	0	41	0.0	-73.81	334.80	0.42	-73.39
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959437	0	38	0.0	-86.60	307.20	-1.14	-87.74
CCOCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959438	0	41	0.0	-79.40	335.94	0.62	-78.78
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959439	0	37	0.0	-81.61	310.24	0.14	-81.47
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959440	0	42	0.0	-71.50	335.16	2.20	-69.30
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959441	0	40	0.0	-75.84	324.34	1.12	-74.72
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959442	0	40	0.0	-71.88	316.11	2.16	-69.72
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=CO1	REAL250004959443	0	33	0.0	-75.98	281.20	-3.05	-79.03
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959444	0	43	0.0	-76.88	345.76	1.91	-74.97
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959445	0	41	0.0	-76.84	337.08	1.70	-75.14
C=CCCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959446	0	38	0.0	-76.03	317.09	0.97	-75.06
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959447	0	43	0.0	-76.13	343.35	1.70	-74.43
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959448	0	41	0.0	-77.58	334.67	1.88	-75.70
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959449	0	37	0.0	-76.48	311.05	0.16	-76.32
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959450	0	37	0.0	-86.36	310.82	1.26	-85.10
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC2CC21	REAL250004959451	0	41	0.0	-73.78	317.58	2.46	-71.32
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC2CC2C1	REAL250004959452	0	41	0.0	-73.93	317.52	2.57	-71.36
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=C(F)O1	REAL250004959453	0	31	0.0	-69.89	274.69	-0.19	-70.08
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959454	0	45	0.0	-72.15	334.87	2.33	-69.82
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959455	0	39	0.0	-75.58	315.73	1.19	-74.39
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=NN1C1CC1	REAL250004959456	0	38	0.0	-78.37	316.15	1.60	-76.77
COCCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959457	0	41	0.0	-72.77	337.36	-1.32	-74.09
CC(C)OCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959458	0	37	0.0	-76.68	303.06	0.34	-76.34
CCC(OC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959459	0	37	0.0	-75.41	302.48	0.17	-75.24
COC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959460	0	34	0.0	-76.87	280.91	-0.60	-77.47
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)S1	REAL250004959461	0	33	0.0	-76.80	293.93	-0.43	-77.23
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=N1	REAL250004959462	0	33	0.0	-75.44	285.32	-2.06	-77.50
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959463	0	36	0.0	-75.91	303.61	0.57	-75.34
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959463	1	36	0.0	-77.93	304.23	0.19	-77.74
O=C(COCC(F)F)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959464	0	34	0.0	-82.12	295.79	-0.09	-82.21
COC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959465	0	41	0.0	-75.57	322.99	1.14	-74.43
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(C2CC2)CCC1	REAL250004959466	0	41	0.0	-74.18	318.40	2.62	-71.56
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC1	REAL250004959467	0	41	0.0	-78.13	322.98	1.29	-76.84
CCOC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959468	0	41	0.0	-76.95	330.26	0.60	-76.35
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959469	0	36	0.0	-75.35	300.20	-1.37	-76.72
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC=CCO1	REAL250004959470	0	36	0.0	-77.53	294.27	0.53	-77.00
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959471	0	37	0.0	-76.02	302.64	1.54	-74.48
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CSCN1	REAL250004959472	0	34	0.0	-72.18	289.24	-2.58	-74.76
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959474	0	40	0.0	-73.07	325.66	2.16	-70.91
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959475	0	32	0.0	-69.26	279.72	0.59	-68.67
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959476	0	36	0.0	-74.30	300.42	-6.71	-81.01
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959477	0	42	0.0	-72.99	326.36	-1.02	-74.01
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959478	0	40	0.0	-72.54	325.18	-0.34	-72.88
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959479	0	35	0.0	-76.16	298.81	0.56	-75.60
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCOC1	REAL250004959480	0	40	0.0	-72.13	317.66	-3.40	-75.53
CCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959482	0	42	0.0	-71.32	318.89	2.48	-68.84
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959483	0	38	0.0	-70.86	318.08	-2.75	-73.61
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=C1	REAL250004959485	0	35	0.0	-76.52	309.70	0.25	-76.27
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2NCCOC21	REAL250004959486	0	38	0.0	-73.15	296.91	-2.94	-76.09
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)NC=N1	REAL250004959488	0	34	0.0	-76.68	284.96	-0.30	-76.98
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959490	0	36	0.0	-71.19	295.40	-2.08	-73.27
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2CCOCC21	REAL250004959491	0	39	0.0	-76.36	302.79	1.37	-74.99
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959492	0	42	0.0	-73.05	321.75	-1.17	-74.22
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959494	0	38	0.0	-69.95	308.99	-0.56	-70.51
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)OC=N1	REAL250004959496	0	36	0.0	-74.28	302.41	-2.30	-76.58
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959497	0	40	0.0	-77.55	321.48	-3.24	-80.79
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=CS1	REAL250004959498	0	33	0.0	-76.47	288.71	-0.68	-77.15
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959500	0	43	0.0	-75.62	329.11	2.14	-73.48
CSC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959501	0	40	0.0	-71.96	326.83	1.56	-70.40
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC(F)C1	REAL250004959502	0	34	0.0	-74.83	281.59	0.77	-74.06
CCC(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959503	0	33	0.0	-72.73	276.17	0.20	-72.53
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CC(C)=N1	REAL250004959504	0	39	0.0	-76.18	324.34	1.19	-74.99
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959508	0	40	0.0	-75.33	309.08	1.62	-73.71
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959509	0	38	0.0	-82.16	312.96	1.00	-81.16
C#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCC1	REAL250004959510	0	39	0.0	-75.10	316.40	2.19	-72.91
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC(C#N)C1	REAL250004959511	0	38	0.0	-70.96	310.12	1.25	-69.71
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(N2C=CN=N2)CC1	REAL250004959512	0	37	0.0	-71.00	308.54	0.16	-70.84
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959513	0	41	0.0	-70.07	327.52	-1.24	-71.31
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959514	0	43	0.0	-74.60	336.40	1.01	-73.59
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959515	0	37	0.0	-75.46	308.48	-0.12	-75.58
NC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CC=N1	REAL250004959516	0	35	0.0	-76.25	296.29	-1.28	-77.53
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959517	0	38	0.0	-81.30	310.52	2.57	-78.73
N[C@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC[C@H](O)C1	REAL250004959518	0	40	0.0	-74.76	315.44	-5.06	-79.82
CC1(C(N)C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959519	0	39	0.0	-72.24	305.81	-1.15	-73.39
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12COC(CN1)C2	REAL250004959520	1	38	0.0	-73.02	303.89	-3.90	-76.92
C=CCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959524	0	36	0.0	-69.78	297.80	-2.27	-72.05
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959525	0	36	0.0	-75.10	289.94	-5.84	-80.94
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959526	0	36	0.0	-75.10	289.94	-5.84	-80.94
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959527	0	38	0.0	-75.72	311.26	-2.13	-77.85
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC12CCC2	REAL250004959529	0	39	0.0	-68.83	325.83	2.33	-66.50
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1F	REAL250004959530	0	31	0.0	-78.56	264.94	0.23	-78.33
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959531	0	32	0.0	-75.98	278.55	-1.45	-77.43
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959532	0	40	0.0	-72.69	321.24	2.13	-70.56
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959533	0	37	0.0	-79.04	308.59	0.35	-78.69
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959534	0	39	0.0	-74.65	326.73	1.12	-73.53
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959536	0	36	0.0	-73.52	299.63	-3.27	-76.79
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959537	0	45	0.0	-72.41	344.19	2.74	-69.67
NCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=CO1	REAL250004959538	1	36	0.0	-73.88	302.51	-2.60	-76.48
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C(F)(F)C12CC2	REAL250004959539	0	35	0.0	-72.63	304.18	1.78	-70.85
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959540	0	37	0.0	-75.38	310.38	-0.74	-76.12
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1F	REAL250004959541	0	34	0.0	-75.85	296.29	-0.64	-76.49
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1(F)F	REAL250004959542	0	37	0.0	-71.58	305.38	1.38	-70.20
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C(F)CC1CC1	REAL250004959543	0	37	0.0	-73.30	308.08	1.75	-71.55
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1COC(=O)N1	REAL250004959544	0	33	0.0	-75.40	280.59	-4.01	-79.41
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1COC(=O)N1	REAL250004959545	0	33	0.0	-75.48	280.64	-4.01	-79.49
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959547	0	37	0.0	-71.40	307.53	-0.29	-71.69
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959548	0	40	0.0	-71.74	322.00	-3.08	-74.82
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959549	0	43	0.0	-70.96	333.69	2.76	-68.20
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959553	0	36	0.0	-74.07	310.51	1.18	-72.89
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959554	0	36	0.0	-72.02	306.36	-2.49	-74.51
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC(F)C1	REAL250004959559	0	37	0.0	-75.67	300.35	1.25	-74.42
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959561	0	43	0.0	-74.62	330.75	2.47	-72.15
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959563	0	41	0.0	-71.86	314.38	-1.57	-73.43
CCSC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959564	0	37	0.0	-75.57	311.18	1.28	-74.29
O=C(CC1COCCO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959565	0	39	0.0	-76.95	313.21	-0.72	-77.67
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959568	0	43	0.0	-74.44	332.48	2.40	-72.04
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(F)F	REAL250004959569	0	36	0.0	-70.83	297.38	0.94	-69.89
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C(C)C=N1	REAL250004959570	0	39	0.0	-73.88	318.94	1.19	-72.69
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959573	0	43	0.0	-73.04	339.43	3.01	-70.03
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=NC(C)=N1	REAL250004959574	0	38	0.0	-74.90	320.32	0.21	-74.69
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=NS1	REAL250004959575	0	33	0.0	-69.83	288.98	0.16	-69.67
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959576	0	36	0.0	-75.66	310.38	-0.47	-76.13
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959577	0	35	0.0	-87.50	310.42	0.05	-87.45
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959578	0	36	0.0	-85.76	306.01	0.92	-84.84
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959579	0	35	0.0	-72.81	305.12	0.48	-72.33
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959580	0	39	0.0	-73.38	314.88	1.47	-71.91
NC1=CN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=C1	REAL250004959581	0	36	0.0	-78.98	304.06	-2.34	-81.32
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959582	0	34	0.0	-71.04	299.54	1.24	-69.80
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959583	0	43	0.0	-73.86	334.83	2.73	-71.13
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959587	0	43	0.0	-69.76	330.56	2.28	-67.48
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)OC	REAL250004959588	0	40	0.0	-73.22	316.80	0.58	-72.64
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959590	0	39	0.0	-68.66	314.48	0.74	-67.92
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959591	0	40	0.0	-74.87	320.58	2.16	-72.71
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959592	0	39	0.0	-76.99	319.32	1.11	-75.88
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)(C1)CO2	REAL250004959593	0	39	0.0	-73.10	314.14	-0.16	-73.26
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12CC(C1)CO2	REAL250004959594	0	36	0.0	-74.57	292.34	-0.66	-75.23
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959596	0	38	0.0	-71.73	318.10	-2.68	-74.41
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CC=CCC1	REAL250004959597	0	38	0.0	-73.46	302.36	1.78	-71.68
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959598	0	36	0.0	-74.10	298.85	0.53	-73.57
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(N2C=NC=N2)CC1	REAL250004959602	0	37	0.0	-70.13	311.90	2.46	-67.67
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959603	0	43	0.0	-74.66	336.12	2.60	-72.06
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959605	0	37	0.0	-66.80	305.67	0.78	-66.02
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959606	0	38	0.0	-75.90	318.15	2.88	-73.02
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)(C1)OC2	REAL250004959608	0	39	0.0	-75.06	314.27	-0.16	-75.22
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959609	0	39	0.0	-76.09	313.16	-3.68	-79.77
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959611	0	37	0.0	-70.56	302.44	1.36	-69.20
CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959612	0	34	0.0	-74.83	292.73	0.71	-74.12
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC=CC1	REAL250004959616	0	37	0.0	-72.48	298.29	-1.78	-74.26
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959617	0	38	0.0	-78.81	305.60	0.64	-78.17
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC1	REAL250004959620	0	42	0.0	-70.52	327.47	-0.82	-71.34
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2(CC2F)C1	REAL250004959621	0	38	0.0	-73.98	313.67	2.12	-71.86
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959622	0	41	0.0	-72.77	320.15	2.52	-70.25
CC1=CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959623	0	41	0.0	-73.39	323.06	2.44	-70.95
CC[C@H](CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959624	0	45	0.0	-72.39	335.86	2.32	-70.07
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959625	0	38	0.0	-73.48	302.12	2.02	-71.46
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959626	0	36	0.0	-79.56	302.10	-2.52	-82.08
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959627	0	39	0.0	-77.22	318.37	0.25	-76.97
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959628	0	38	0.0	-74.95	318.06	2.19	-72.76
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959630	0	38	0.0	-73.02	304.26	1.90	-71.12
O=C(CCCCCF)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959631	0	39	0.0	-74.22	319.29	1.85	-72.37
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959632	0	42	0.0	-73.62	338.10	-2.79	-76.41
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC(=O)CO1	REAL250004959634	0	34	0.0	-74.20	287.42	-1.12	-75.32
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959635	0	35	0.0	-77.49	298.17	-1.23	-78.72
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959638	0	36	0.0	-76.65	302.59	-1.31	-77.96
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004959639	0	35	0.0	-78.09	293.80	1.47	-76.62
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959641	0	44	0.0	-74.09	332.70	-0.79	-74.88
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=NC=C(F)C=N1	REAL250004959643	0	32	0.0	-76.88	283.86	-0.88	-77.76
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959644	0	42	0.0	-77.34	336.65	-0.22	-77.56
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=N1	REAL250004959645	0	35	0.0	-77.43	300.52	-1.59	-79.02
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959647	0	41	0.0	-81.35	330.26	3.10	-78.25
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959648	0	41	0.0	-73.18	321.98	2.75	-70.43
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959649	0	33	0.0	-75.87	277.21	-2.29	-78.16
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=NO1	REAL250004959650	0	35	0.0	-75.51	300.61	-3.26	-78.77
C=CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959651	0	38	0.0	-74.57	303.37	1.93	-72.64
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)C[C@H]12	REAL250004959653	0	38	0.0	-76.13	306.84	1.99	-74.14
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959654	0	37	0.0	-74.53	313.19	1.15	-73.38
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCOC1	REAL250004959655	0	41	0.0	-73.51	321.49	0.01	-73.50
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959656	0	34	0.0	-76.94	281.15	-0.64	-77.58
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1COC(=O)O1	REAL250004959657	0	32	0.0	-78.16	276.79	-0.29	-78.45
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004959658	0	38	0.0	-74.09	301.27	1.91	-72.18
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959659	0	36	0.0	-78.54	303.17	0.55	-77.99
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959660	0	41	0.0	-78.14	318.78	0.74	-77.40
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959661	0	39	0.0	-68.70	320.90	-1.79	-70.49
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=NN1C	REAL250004959662	0	37	0.0	-82.72	309.03	-0.07	-82.79
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959664	0	33	0.0	-77.33	276.64	-2.28	-79.61
CCCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959665	0	43	0.0	-74.64	346.73	0.99	-73.65
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=C(C2CC2)C=CO1	REAL250004959666	0	38	0.0	-77.83	315.94	1.80	-76.03
CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCO1	REAL250004959667	0	41	0.0	-71.89	315.45	0.95	-70.94
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2C3CC1C(=O)C32	REAL250004959668	0	38	0.0	-68.73	308.44	1.41	-67.32
NOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959669	0	36	0.0	-74.97	298.88	-2.44	-77.41
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959670	0	41	0.0	-73.35	328.41	2.84	-70.51
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959671	0	35	0.0	-72.76	297.86	0.37	-72.39
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959672	0	45	0.0	-73.58	343.76	2.60	-70.98
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959674	1	40	0.0	-75.11	313.05	-2.50	-77.61
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959675	1	36	0.0	-72.75	304.98	-4.40	-77.15
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959677	0	36	0.0	-72.04	297.10	-4.53	-76.57
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CC1(F)F	REAL250004959681	0	31	0.0	-73.94	270.23	0.37	-73.57
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1CC1(F)F	REAL250004959682	0	31	0.0	-71.82	271.85	0.28	-71.54
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)C[C@@H]12	REAL250004959686	0	38	0.0	-76.57	308.29	1.98	-74.59
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959687	0	36	0.0	-77.65	292.79	-1.54	-79.19
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CCC(=O)O1	REAL250004959692	0	34	0.0	-82.33	286.62	0.60	-81.73
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959695	0	39	0.0	-69.61	329.58	-1.49	-71.10
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959696	0	32	0.0	-68.06	270.50	-3.51	-71.57
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959697	0	39	0.0	-70.14	319.35	-3.59	-73.73
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959698	0	38	0.0	-73.28	304.06	-2.05	-75.33
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C(F)C1CCC1	REAL250004959700	0	37	0.0	-72.11	298.29	1.41	-70.70
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C(F)C1CCOC1	REAL250004959701	0	38	0.0	-73.26	306.66	-0.50	-73.76
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12CC(C1)OC2	REAL250004959710	0	36	0.0	-72.64	292.58	-0.82	-73.46
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)[C@H]1C	REAL250004959711	0	37	0.0	-72.38	291.45	1.28	-71.10
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=COC2=C1CNC2	REAL250004959712	0	37	0.0	-79.98	309.12	-2.38	-82.36
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959713	0	38	0.0	-75.96	300.69	-0.69	-76.65
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959714	0	37	0.0	-72.26	312.20	1.71	-70.55
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC(=O)C1	REAL250004959715	0	34	0.0	-64.97	297.05	-0.08	-65.05
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959716	0	40	0.0	-75.99	324.22	1.45	-74.54
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[C@@H]1C(F)F	REAL250004959717	0	34	0.0	-72.00	285.74	1.08	-70.92
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=CCCC1	REAL250004959719	0	41	0.0	-74.17	318.43	2.23	-71.94
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(C2CCC2)CC1	REAL250004959720	0	41	0.0	-76.14	320.82	2.67	-73.47
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959721	0	39	0.0	-72.63	313.74	1.47	-71.16
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959728	0	33	0.0	-79.15	283.18	1.24	-77.91
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959729	0	41	0.0	-70.00	325.27	-1.86	-71.86
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959732	0	39	0.0	-73.78	309.55	1.09	-72.69
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC2CC2C1	REAL250004959733	0	39	0.0	-69.30	315.43	1.78	-67.52
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1CC(=O)N1	REAL250004959734	0	32	0.0	-75.01	272.67	-4.25	-79.26
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC(F)(F)C1	REAL250004959735	0	36	0.0	-69.56	299.28	-1.96	-71.52
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=COC(Cl)=C1	REAL250004959736	0	31	0.0	-74.93	285.75	0.26	-74.67
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2C3CC1CC32	REAL250004959737	0	39	0.0	-75.38	305.78	2.32	-73.06
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959738	0	40	0.0	-71.51	313.95	-2.96	-74.47
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959741	0	33	0.0	-75.50	284.97	-2.87	-78.37
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959742	0	42	0.0	-55.66	332.27	1.60	-54.06
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959743	1	36	0.0	-46.01	301.01	0.23	-45.78
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959744	1	36	0.0	-46.00	300.99	0.23	-45.77
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959745	0	36	0.0	-44.12	301.44	0.62	-43.50
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959746	0	34	0.0	-42.03	286.69	1.26	-40.77
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959747	0	36	0.0	-44.10	301.43	0.62	-43.48
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)CC12	REAL250004959748	0	38	0.0	-80.21	311.26	1.07	-79.14
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959749	0	37	0.0	-40.11	303.37	1.99	-38.12
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)[C@H]2C[C@H]21	REAL250004959750	0	35	0.0	-73.96	297.80	0.69	-73.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004959751	0	37	0.0	-48.24	300.34	1.81	-46.43
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CCC1CC[NH2+]2	REAL250004959752	0	35	0.0	-48.41	291.62	1.65	-46.76
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CC(C1)C[NH2+]2	REAL250004959754	0	32	0.0	-48.85	276.95	0.67	-48.18
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CCC(C[NH2+]1)C2	REAL250004959755	0	35	0.0	-46.99	291.94	1.27	-45.72
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CC1C[NH2+]CCC2	REAL250004959756	0	38	0.0	-68.34	308.79	2.20	-66.14
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959757	1	34	0.0	-47.38	296.67	0.30	-47.08
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959758	0	39	0.0	-44.22	322.93	1.40	-42.82
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004959759	0	31	0.0	-83.57	294.97	0.36	-83.21
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959760	0	39	0.0	-44.20	322.93	1.40	-42.80
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959761	0	37	0.0	-61.50	309.75	1.97	-59.53
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959762	0	34	0.0	-57.88	287.44	0.83	-57.05
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CCC[NH2+]CC1	REAL250004959763	0	35	0.0	-74.10	291.63	1.81	-72.29
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959764	0	33	0.0	-70.16	279.52	-0.36	-70.52
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959765	0	39	0.0	-51.24	309.70	0.36	-50.88
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959766	0	40	0.0	-46.04	308.48	1.00	-45.04
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959767	0	37	0.0	-60.83	302.49	1.15	-59.68
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]C1	REAL250004959768	0	38	0.0	-57.19	316.85	0.22	-56.97
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959769	1	37	0.0	-58.05	326.21	1.04	-57.01
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004959770	0	31	0.0	-50.63	273.97	-0.50	-51.13
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959771	0	33	0.0	-43.86	277.90	-0.43	-44.29
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959772	0	32	0.0	-80.66	281.64	-0.00	-80.66
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959774	0	34	0.0	-47.41	288.62	0.48	-46.93
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(C)[NH3+]	REAL250004959775	0	39	0.0	-44.91	306.15	1.29	-43.62
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959776	0	42	0.0	-42.48	319.85	1.27	-41.21
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959777	1	34	0.0	-52.78	304.71	0.26	-52.52
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959778	0	37	0.0	-74.76	300.91	0.68	-74.08
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC12CCC[NH2+]C2	REAL250004959779	0	38	0.0	-53.65	312.34	2.29	-51.36
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]1	REAL250004959780	0	37	0.0	-46.09	301.31	2.12	-43.97
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959781	0	34	0.0	-61.88	291.70	1.17	-60.71
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CO1	REAL250004959782	0	31	0.0	-79.15	286.58	-0.64	-79.79
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959784	0	34	0.0	-71.54	292.02	-0.99	-72.53
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004959785	0	34	0.0	-62.72	292.46	0.28	-62.44
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)(C1)C2	REAL250004959786	0	35	0.0	-84.75	302.54	0.74	-84.01
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC2(CCC2)C1	REAL250004959787	1	38	0.0	-48.25	314.72	1.42	-46.83
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959788	0	36	0.0	-83.38	314.20	2.37	-81.01
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959789	0	42	0.0	-49.33	325.87	1.35	-47.98
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959790	0	37	0.0	-58.40	306.63	1.66	-56.74
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959791	0	34	0.0	-72.98	291.87	0.18	-72.80
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C(F)C1CC[NH2+]C1	REAL250004959792	0	34	0.0	-54.61	290.92	0.90	-53.71
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959793	0	35	0.0	-61.58	298.05	-1.61	-63.19
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959795	0	34	0.0	-40.90	282.48	0.21	-40.69
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959796	0	37	0.0	-70.47	306.04	0.63	-69.84
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959797	0	37	0.0	-48.94	295.12	0.69	-48.25
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959798	0	37	0.0	-60.14	299.50	0.44	-59.70
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959799	0	40	0.0	-46.63	312.44	1.08	-45.55
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959800	0	37	0.0	-70.76	306.96	0.72	-70.04
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]1	REAL250004959801	0	37	0.0	-65.05	306.42	1.69	-63.36
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959802	0	31	0.0	-59.58	270.72	-0.37	-59.95
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2C=CC1[NH2+]C2	REAL250004959803	0	36	0.0	-38.91	294.59	2.08	-36.83
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCC(C2CC2)[NH2+]1	REAL250004959804	0	38	0.0	-38.69	318.67	2.57	-36.12
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1[NH2+]CC12CCCC2	REAL250004959805	0	38	0.0	-44.56	309.89	1.82	-42.74
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959806	0	38	0.0	-44.05	318.10	0.05	-44.00
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959807	0	35	0.0	-63.97	293.08	-0.29	-64.26
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004959808	0	32	0.0	-45.25	276.07	1.16	-44.09
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959809	0	38	0.0	-73.91	320.25	2.33	-71.58
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004959810	0	36	0.0	-58.93	300.71	-0.51	-59.44
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCOC1	REAL250004959811	0	38	0.0	-55.17	303.97	-0.26	-55.43
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959812	0	32	0.0	-46.56	273.59	-0.55	-47.11
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)OC(C[NH3+])=C1	REAL250004959814	0	34	0.0	-82.08	304.16	0.05	-82.03
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959815	0	34	0.0	-48.13	298.44	-0.52	-48.65
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959816	0	37	0.0	-55.12	319.43	2.47	-52.65
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959817	0	38	0.0	-60.60	317.43	2.24	-58.36
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=CO1	REAL250004959818	1	30	0.0	-59.17	277.19	-4.16	-63.33
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1(F)F	REAL250004959819	0	31	0.0	-61.18	282.18	-0.26	-61.44
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004959820	0	38	0.0	-59.70	307.18	1.90	-57.80
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959821	0	38	0.0	-61.86	322.87	2.23	-59.63
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959822	0	40	0.0	-70.07	313.12	1.18	-68.89
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004959823	0	32	0.0	-43.68	271.06	0.80	-42.88
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959824	0	37	0.0	-55.99	306.92	1.56	-54.43
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004959825	0	35	0.0	-37.65	282.94	2.21	-35.44
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004959826	0	35	0.0	-60.74	285.59	1.13	-59.61
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004959827	0	35	0.0	-46.96	292.32	1.76	-45.20
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCC[NH2+]1	REAL250004959828	0	31	0.0	-43.16	267.23	0.43	-42.73
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]CC1	REAL250004959829	0	34	0.0	-67.50	285.42	0.99	-66.51
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1	REAL250004959832	0	34	0.0	-88.74	303.34	1.28	-87.46
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCC[NH2+]C1	REAL250004959833	0	34	0.0	-61.63	285.29	0.97	-60.66
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959834	1	33	0.0	-46.51	278.47	-0.09	-46.60
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959835	1	36	0.0	-46.15	301.33	0.23	-45.92
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959836	0	33	0.0	-73.59	287.34	-0.23	-73.82
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959839	0	39	0.0	-43.09	318.95	2.02	-41.07
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959841	0	39	0.0	-77.78	330.34	1.34	-76.44
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004959843	1	34	0.0	-51.31	286.23	0.05	-51.26
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004959844	0	34	0.0	-79.33	303.34	1.27	-78.06
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959845	0	36	0.0	-75.57	308.84	0.56	-75.01
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959850	0	37	0.0	-65.90	303.08	1.72	-64.18
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004959851	0	32	0.0	-40.59	275.90	1.13	-39.46
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004959852	1	34	0.0	-48.74	286.91	0.54	-48.20
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959853	1	36	0.0	-47.44	299.03	0.29	-47.15
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]C1	REAL250004959854	0	31	0.0	-59.66	267.53	0.18	-59.48
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC12CC[NH2+]CC2	REAL250004959855	0	38	0.0	-65.77	313.62	2.27	-63.50
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959856	0	31	0.0	-67.96	281.76	-3.95	-71.91
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959857	0	36	0.0	-65.29	298.82	-1.13	-66.42
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959858	0	34	0.0	-43.13	297.88	1.93	-41.20
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004959859	0	37	0.0	-62.17	299.52	0.47	-61.70
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959860	0	34	0.0	-53.95	297.74	1.63	-52.32
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959862	0	33	0.0	-41.16	283.38	0.89	-40.27
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959863	0	36	0.0	-54.00	304.93	1.45	-52.55
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959864	0	31	0.0	-41.19	276.19	1.08	-40.11
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]CC1	REAL250004959865	0	38	0.0	-55.00	304.31	-0.20	-55.20
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1CCCC[NH2+]1	REAL250004959866	0	34	0.0	-42.20	285.87	1.16	-41.04
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959867	1	34	0.0	-49.69	307.08	0.20	-49.49
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959868	1	33	0.0	-46.92	277.55	-0.41	-47.33
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004959869	0	31	0.0	-43.36	266.50	0.41	-42.95
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1CCCC[NH2+]1	REAL250004959871	0	34	0.0	-42.18	285.87	1.16	-41.02
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959872	1	34	0.0	-49.67	307.09	0.20	-49.47
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959873	1	33	0.0	-46.47	278.46	-0.09	-46.56
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959874	1	36	0.0	-46.57	296.47	0.54	-46.03
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004959875	0	32	0.0	-72.18	279.44	1.02	-71.16
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959876	0	34	0.0	-41.53	286.94	1.30	-40.23
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959877	0	40	0.0	-70.07	325.35	2.39	-67.68
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C[NH2+]CCO1	REAL250004959878	0	32	0.0	-64.48	277.48	-0.20	-64.68
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959879	0	31	0.0	-68.03	270.71	-0.60	-68.63
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959880	0	40	0.0	-73.06	325.51	2.42	-70.64
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959881	0	38	0.0	-71.74	319.64	1.45	-70.29
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959882	1	33	0.0	-46.65	283.86	-0.26	-46.91
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CSC[NH2+]1	REAL250004959883	1	29	0.0	-42.39	268.28	0.21	-42.18
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959884	1	34	0.0	-48.79	296.03	-1.97	-50.76
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959885	1	36	0.0	-46.57	305.35	0.52	-46.05
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959887	0	37	0.0	-68.15	303.08	1.70	-66.45
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]CC1	REAL250004959888	0	37	0.0	-56.20	299.14	1.38	-54.82
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]C1	REAL250004959889	0	37	0.0	-46.52	299.13	1.62	-44.90
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]C1	REAL250004959890	0	34	0.0	-55.10	285.59	0.71	-54.39
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]C1	REAL250004959891	0	37	0.0	-56.93	299.46	2.04	-54.89
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004959893	0	37	0.0	-79.08	306.03	0.64	-78.44
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004959894	0	37	0.0	-62.07	299.52	0.47	-61.60
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959895	0	36	0.0	-42.52	293.68	0.47	-42.05
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004959897	1	31	0.0	-51.18	267.55	-0.49	-51.67
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]1	REAL250004959899	0	34	0.0	-45.91	285.85	0.97	-44.94
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959900	0	35	0.0	-42.28	294.46	-0.40	-42.68
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959903	0	31	0.0	-64.07	278.14	-1.33	-65.40
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CS1	REAL250004959904	1	30	0.0	-82.28	289.59	-1.86	-84.14
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959905	0	36	0.0	-64.51	300.30	0.19	-64.32
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959907	0	33	0.0	-66.45	283.81	-0.28	-66.73
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]1	REAL250004959909	0	38	0.0	-44.69	315.25	2.76	-41.93
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCCCC[NH2+]1	REAL250004959911	0	37	0.0	-40.82	297.12	1.74	-39.08
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959912	0	33	0.0	-61.40	276.41	-0.63	-62.03
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004959914	0	31	0.0	-81.59	286.28	-0.64	-82.23
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CCC(CC1)[NH2+]2	REAL250004959915	0	35	0.0	-45.74	290.46	1.27	-44.47
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1(F)CC[NH2+]C1	REAL250004959916	0	31	0.0	-57.32	272.64	0.24	-57.08
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959917	0	36	0.0	-62.18	298.38	-1.44	-63.62
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959918	0	38	0.0	-43.97	322.28	0.72	-43.25
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004959919	0	34	0.0	-42.94	287.25	0.80	-42.14
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C[NH2+]CC12CC2	REAL250004959922	0	35	0.0	-61.83	297.37	1.35	-60.48
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959924	0	36	0.0	-70.94	290.79	0.21	-70.73
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC12CC[NH2+]C2	REAL250004959925	0	35	0.0	-60.10	299.38	1.54	-58.56
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]C1	REAL250004959926	0	31	0.0	-51.18	269.66	-0.11	-51.29
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959927	0	31	0.0	-63.39	276.76	-1.60	-64.99
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959928	0	29	0.0	-44.81	271.96	0.87	-43.94
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1([NH2+]C2CC2)CCC1	REAL250004959929	0	38	0.0	-47.44	318.38	2.69	-44.75
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004959930	0	32	0.0	-70.66	293.68	-1.52	-72.18
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959934	0	42	0.0	-43.88	310.48	2.90	-40.98
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959935	0	38	0.0	-62.59	317.22	-0.06	-62.65
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959936	1	39	0.0	-46.02	319.23	0.90	-45.12
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959937	0	36	0.0	-42.49	305.50	1.81	-40.68
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004959938	0	34	0.0	-48.74	285.57	1.22	-47.52
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959939	0	33	0.0	-41.82	283.09	0.87	-40.95
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959940	0	36	0.0	-41.49	304.59	1.62	-39.87
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959941	0	34	0.0	-39.88	294.83	1.58	-38.30
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959943	0	35	0.0	-71.41	297.36	0.33	-71.08
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959944	0	37	0.0	-45.28	295.54	1.79	-43.49
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=N1	REAL250004959945	0	33	0.0	-87.69	302.89	-2.35	-90.04
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959946	0	34	0.0	-66.45	286.84	1.02	-65.43
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1C[NH2+]CCO1	REAL250004959947	0	32	0.0	-64.50	277.49	-0.20	-64.70
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004959949	0	34	0.0	-46.53	286.31	0.17	-46.36
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]CCO1	REAL250004959950	0	35	0.0	-47.94	291.48	-0.56	-48.50
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959951	1	34	0.0	-45.26	295.45	0.48	-44.78
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959952	0	37	0.0	-67.93	309.27	1.76	-66.17
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959954	1	37	0.0	-46.32	318.17	1.08	-45.24
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1C[NH2+]CCO1	REAL250004959955	0	32	0.0	-64.49	277.49	-0.20	-64.69
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959956	0	39	0.0	-42.48	310.00	0.85	-41.63
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004959957	0	37	0.0	-52.09	299.08	1.46	-50.63
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCC1	REAL250004959958	1	34	0.0	-49.71	284.57	0.35	-49.36
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959959	0	33	0.0	-58.28	283.48	0.75	-57.53
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959961	0	33	0.0	-44.74	277.67	0.72	-44.02
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959962	0	31	0.0	-66.77	270.07	-0.63	-67.40
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC[NH2+]1	REAL250004959963	0	37	0.0	-48.03	298.16	1.78	-46.25
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959964	0	33	0.0	-64.46	278.02	-0.50	-64.96
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959966	0	34	0.0	-46.18	294.85	1.39	-44.79
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCC[NH2+]CC1	REAL250004959967	0	37	0.0	-71.12	296.73	1.43	-69.69
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959968	0	37	0.0	-46.72	299.18	1.58	-45.14
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCCC[NH2+]C1	REAL250004959969	0	37	0.0	-57.02	296.43	1.52	-55.50
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CC=N1	REAL250004959970	0	33	0.0	-70.53	298.68	-0.57	-71.10
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959971	0	36	0.0	-68.49	309.08	1.65	-66.84
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959974	1	39	0.0	-46.87	322.92	1.04	-45.83
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959975	0	37	0.0	-57.54	302.12	0.51	-57.03
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2CCC1[NH2+]C2	REAL250004959976	0	38	0.0	-41.24	302.08	2.15	-39.09
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959977	0	39	0.0	-42.49	309.99	0.84	-41.65
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959978	0	40	0.0	-41.30	327.06	2.34	-38.96
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1CSC[NH2+]1	REAL250004959979	1	29	0.0	-44.13	267.03	0.23	-43.90
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959980	0	34	0.0	-45.49	282.53	1.03	-44.46
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959982	1	37	0.0	-51.08	304.67	0.70	-50.38
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959983	1	40	0.0	-49.95	314.80	1.40	-48.55
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCOC1	REAL250004959985	1	35	0.0	-47.12	297.07	-1.62	-48.74
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959986	0	39	0.0	-43.78	314.60	1.00	-42.78
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959987	0	40	0.0	-59.83	325.59	2.67	-57.16
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004959989	0	40	0.0	-66.02	323.16	1.44	-64.58
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959990	0	32	0.0	-41.00	273.55	-2.39	-43.39
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C2[NH2+]CCOC21	REAL250004959991	1	33	0.0	-50.76	276.95	-0.52	-51.28
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959992	0	34	0.0	-42.79	294.38	-1.82	-44.61
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C2CCC[NH2+]C21	REAL250004959993	0	35	0.0	-60.14	294.18	1.73	-58.41
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004959994	1	31	0.0	-49.47	269.89	-0.31	-49.78
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959995	1	37	0.0	-52.12	300.40	0.68	-51.44
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959997	0	37	0.0	-60.73	301.89	1.15	-59.58
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959998	0	33	0.0	-44.74	294.18	-2.08	-46.82
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959999	0	40	0.0	-62.21	310.45	1.83	-60.38
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004960000	0	33	0.0	-78.28	298.38	-0.53	-78.81
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCOC1	REAL250004960002	0	38	0.0	-54.55	310.58	-0.51	-55.06
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960003	0	40	0.0	-59.89	325.58	2.67	-57.22
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960004	1	40	0.0	-50.71	324.66	1.17	-49.54
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)(C1)CO2	REAL250004960005	0	36	0.0	-76.14	309.66	-1.27	-77.41
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960006	1	35	0.0	-54.47	301.48	-1.53	-56.00
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960007	0	40	0.0	-61.61	313.21	1.18	-60.43
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCC1	REAL250004960008	0	40	0.0	-56.99	323.23	1.68	-55.31
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960009	0	35	0.0	-63.74	290.84	-0.81	-64.55
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960010	0	33	0.0	-69.87	283.01	-0.50	-70.37
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C[NH2+]CC12CCC2	REAL250004960011	0	38	0.0	-62.95	311.12	1.77	-61.18
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960012	0	37	0.0	-61.20	309.84	1.90	-59.30
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004960013	0	31	0.0	-49.21	274.31	0.51	-48.70
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960014	1	36	0.0	-46.54	305.34	0.52	-46.02
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCOC1	REAL250004960016	0	38	0.0	-64.71	316.41	-1.08	-65.79
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]1	REAL250004960017	0	40	0.0	-59.48	324.40	2.16	-57.32
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC(OC)C1	REAL250004960018	0	38	0.0	-45.35	319.06	0.17	-45.18
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[C@H](O)C1	REAL250004960019	1	35	0.0	-49.91	295.32	-3.29	-53.20
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)[NH2+]C1	REAL250004960020	0	40	0.0	-40.39	319.70	2.34	-38.05
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12COC(C[NH2+]1)C2	REAL250004960022	0	33	0.0	-45.90	283.83	-1.19	-47.09
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960023	0	34	0.0	-71.01	287.78	-0.01	-71.02
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004960024	0	29	0.0	-66.84	261.54	0.11	-66.73
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CCC[NH2+]C1	REAL250004960026	0	32	0.0	-65.72	276.74	1.03	-64.69
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960027	1	31	0.0	-46.28	275.59	-0.49	-46.77
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960029	0	38	0.0	-83.45	307.98	0.95	-82.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1CCC[NH2+]C1	REAL250004960031	0	34	0.0	-61.62	285.29	0.96	-60.66
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)SC=C1	REAL250004960032	0	31	0.0	-48.40	288.32	0.28	-48.12
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960033	0	35	0.0	-70.87	302.88	0.74	-70.13
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004960034	0	38	0.0	-61.88	315.91	2.22	-59.66
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CC(C[NH2+]1)CCC2	REAL250004960035	0	38	0.0	-44.82	302.97	1.86	-42.96
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960036	0	38	0.0	-71.28	316.76	0.89	-70.39
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=CO1	REAL250004960037	0	31	0.0	-54.89	282.67	-0.70	-55.59
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004960038	0	38	0.0	-41.77	309.30	2.18	-39.59
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960039	0	37	0.0	-49.11	299.97	1.53	-47.58
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004960040	0	40	0.0	-75.24	316.68	1.13	-74.11
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960041	0	38	0.0	-41.29	318.91	2.52	-38.77
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960043	1	35	0.0	-47.97	300.98	-1.54	-49.51
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960044	1	38	0.0	-49.95	316.10	-1.05	-51.00
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960045	0	37	0.0	-45.25	295.55	1.79	-43.46
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960046	0	37	0.0	-61.88	306.12	1.55	-60.33
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960047	0	31	0.0	-76.38	288.87	-0.44	-76.82
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004960048	0	34	0.0	-42.93	287.24	0.80	-42.13
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004960049	0	34	0.0	-42.96	287.73	0.78	-42.18
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960050	0	34	0.0	-42.84	293.46	1.39	-41.45
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]C1	REAL250004960051	0	35	0.0	-61.52	300.06	0.97	-60.55
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960052	0	40	0.0	-62.26	320.74	1.99	-60.27
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]1	REAL250004960053	0	37	0.0	-44.97	300.22	1.82	-43.15
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)OC=C1	REAL250004960054	0	31	0.0	-52.35	281.05	-0.76	-53.11
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)[NH2+]C1	REAL250004960055	0	37	0.0	-47.00	299.20	1.58	-45.42
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960056	0	33	0.0	-53.69	298.57	-0.81	-54.50
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960057	1	36	0.0	-47.66	292.02	0.16	-47.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2(CCC2)C[NH2+]1	REAL250004960058	0	38	0.0	-42.63	314.40	2.13	-40.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1(CF)CC[NH2+]C1	REAL250004960059	0	34	0.0	-60.62	291.35	0.81	-59.81
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)[NH2+]C1	REAL250004960060	0	37	0.0	-47.01	299.17	1.57	-45.44
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960061	0	34	0.0	-69.30	299.10	-1.62	-70.92
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1[NH2+]CCC12CC2	REAL250004960062	0	35	0.0	-45.08	295.30	1.81	-43.27
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004960063	0	40	0.0	-83.41	324.30	1.39	-82.02
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCCCC1	REAL250004960064	1	40	0.0	-50.60	300.89	1.46	-49.14
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004960065	0	38	0.0	-45.54	304.89	1.94	-43.60
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960067	0	35	0.0	-69.93	302.71	0.70	-69.23
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960068	0	34	0.0	-68.10	294.78	0.18	-67.92
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960069	0	37	0.0	-74.74	313.61	0.96	-73.78
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960070	0	34	0.0	-71.69	291.47	0.11	-71.58
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004960071	0	34	0.0	-56.05	288.50	-0.02	-56.07
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960072	1	33	0.0	-40.92	295.50	-0.84	-41.76
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC12CCC2	REAL250004960073	0	38	0.0	-54.94	323.12	1.39	-53.55
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)[NH2+]1	REAL250004960074	0	37	0.0	-39.40	306.40	1.95	-37.45
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960075	0	38	0.0	-42.47	301.74	1.75	-40.72
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CC1CC[NH2+]CC2	REAL250004960076	0	38	0.0	-68.99	308.91	2.26	-66.73
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2(C1)CCC[NH2+]2	REAL250004960078	0	38	0.0	-59.05	315.82	2.04	-57.01
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960079	0	36	0.0	-65.40	302.26	0.53	-64.87
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004960080	0	34	0.0	-65.35	292.73	0.43	-64.92
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960081	0	33	0.0	-55.03	287.77	0.92	-54.11
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC2CC21	REAL250004960082	1	38	0.0	-49.62	308.97	1.19	-48.43
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960083	0	37	0.0	-70.47	306.04	0.63	-69.84
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]C1	REAL250004960085	0	37	0.0	-67.75	305.86	1.46	-66.29
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960086	0	37	0.0	-42.52	307.82	1.51	-41.01
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960087	0	37	0.0	-43.40	307.69	1.44	-41.96
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCO1	REAL250004960088	0	35	0.0	-49.27	294.80	-1.19	-50.46
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC=CC1	REAL250004960089	1	32	0.0	-49.56	278.18	-0.01	-49.57
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960090	0	30	0.0	-68.24	272.31	-0.98	-69.22
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960091	0	39	0.0	-71.32	314.55	1.11	-70.21
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCC[NH2+]1	REAL250004960092	0	40	0.0	-60.04	317.57	2.28	-57.76
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCCC1	REAL250004960093	1	37	0.0	-47.99	305.32	1.03	-46.96
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960094	1	40	0.0	-47.74	330.52	1.40	-46.34
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1[NH2+]CCC12CCC2	REAL250004960097	0	38	0.0	-45.79	306.20	2.33	-43.46
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[C@@H]([NH3+])C1	REAL250004960098	0	37	0.0	-73.16	306.02	0.51	-72.65
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960099	1	37	0.0	-48.85	317.88	-1.00	-49.85
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960100	0	37	0.0	-43.47	307.73	1.42	-42.05
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CO1	REAL250004960101	0	35	0.0	-69.09	298.55	-1.63	-70.72
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960102	0	34	0.0	-54.63	300.56	1.47	-53.16
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960103	0	37	0.0	-68.17	303.07	1.69	-66.48
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960104	1	39	0.0	-44.40	311.71	1.00	-43.40
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960105	0	37	0.0	-70.39	306.02	0.63	-69.76
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960106	0	38	0.0	-77.64	315.30	0.06	-77.58
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004960108	0	40	0.0	-78.95	315.62	1.08	-77.87
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004960110	0	33	0.0	-85.56	299.27	-0.64	-86.20
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=NO1	REAL250004960111	1	30	0.0	-85.38	280.77	-1.40	-86.78
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960112	0	34	0.0	-58.41	285.52	0.18	-58.23
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960113	0	40	0.0	-52.44	321.72	1.57	-50.87
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1(C2CC2)CC[NH2+]C1	REAL250004960114	0	38	0.0	-58.49	308.36	2.34	-56.15
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960115	0	38	0.0	-81.71	317.99	0.00	-81.71
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960116	0	38	0.0	-45.23	297.96	1.30	-43.93
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1[NH2+]CCC1C1CC1	REAL250004960117	0	38	0.0	-46.22	307.91	2.72	-43.50
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)C[C@@H]12	REAL250004960119	0	32	0.0	-69.84	282.93	0.10	-69.74
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]C1	REAL250004960120	1	35	0.0	-57.26	301.22	0.88	-56.38
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960122	0	38	0.0	-63.94	317.76	-0.04	-63.98
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CO1	REAL250004960123	0	38	0.0	-74.31	318.82	-0.87	-75.18
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960124	0	39	0.0	-45.50	318.42	0.97	-44.53
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004960125	0	35	0.0	-49.14	291.76	0.34	-48.80
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004960126	0	31	0.0	-70.55	285.02	-2.52	-73.07
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=NN1	REAL250004960126	1	31	0.0	-87.69	284.92	-2.51	-90.20
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960127	0	37	0.0	-40.14	303.38	1.99	-38.15
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004960128	0	38	0.0	-70.58	309.06	1.83	-68.75
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960130	0	36	0.0	-42.52	293.67	0.47	-42.05
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960131	0	36	0.0	-42.46	294.08	0.46	-42.00
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960132	0	37	0.0	-40.09	303.36	1.99	-38.10
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)(C1)[NH2+]C2	REAL250004960133	0	35	0.0	-47.58	298.78	1.16	-46.42
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960135	0	39	0.0	-45.51	318.46	0.98	-44.53
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960136	0	37	0.0	-52.67	303.02	1.70	-50.97
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C[NH2+]C2	REAL250004960138	0	35	0.0	-63.68	297.62	1.41	-62.27
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004960139	0	38	0.0	-59.17	316.28	1.84	-57.33
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]C1	REAL250004960140	0	40	0.0	-45.39	311.25	2.82	-42.57
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1(C2CCC[NH2+]2)CC1	REAL250004960141	0	38	0.0	-63.60	313.90	2.85	-60.75
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960142	0	35	0.0	-46.60	286.36	-1.60	-48.20
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960143	0	33	0.0	-43.95	279.93	-0.15	-44.10
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960144	0	33	0.0	-43.93	279.93	-0.15	-44.08
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960145	0	34	0.0	-56.46	286.89	-0.04	-56.50
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]C1	REAL250004960146	0	40	0.0	-69.56	316.97	1.81	-67.75
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC=CCC1	REAL250004960147	1	38	0.0	-48.34	312.26	1.70	-46.64
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)(C1)OC2	REAL250004960148	0	33	0.0	-76.69	289.04	-2.21	-78.90
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2(C1)CC[NH2+]C2	REAL250004960151	0	38	0.0	-72.08	315.45	2.07	-70.01
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004960152	1	30	0.0	-79.18	290.05	-1.60	-80.78
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960153	0	34	0.0	-70.57	302.83	-0.66	-71.23
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960154	0	42	0.0	-67.80	329.72	1.20	-66.60
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960157	1	33	0.0	-46.61	283.84	-0.26	-46.87
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]C1	REAL250004960158	0	37	0.0	-56.78	301.45	1.35	-55.43
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960159	0	33	0.0	-69.66	283.94	-0.36	-70.02
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=NO1	REAL250004960160	0	33	0.0	-88.68	302.28	-0.64	-89.32
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960161	0	34	0.0	-47.63	287.31	0.46	-47.17
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960162	0	35	0.0	-59.47	293.33	0.31	-59.16
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004960163	0	35	0.0	-73.33	292.47	1.36	-71.97
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CO1	REAL250004960164	0	35	0.0	-69.33	298.61	-1.66	-70.99
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC([NH3+])CCO1	REAL250004960165	0	38	0.0	-62.46	311.52	-1.01	-63.47
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)C[C@H]12	REAL250004960166	0	38	0.0	-62.73	307.09	1.27	-61.46
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC[NH2+]CCC1	REAL250004960167	0	35	0.0	-71.12	291.60	1.67	-69.45
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]C12CCC2	REAL250004960168	0	38	0.0	-58.18	310.57	1.92	-56.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC([NH3+])C1	REAL250004960169	0	34	0.0	-68.12	289.90	-0.08	-68.20
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960170	0	35	0.0	-71.42	299.68	0.84	-70.58
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004960171	0	36	0.0	-55.85	297.26	-0.68	-56.53
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004960172	0	38	0.0	-64.82	312.48	1.10	-63.72
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=COC2=C1C[NH2+]C2	REAL250004960173	1	32	0.0	-72.14	289.29	0.57	-71.57
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)C21	REAL250004960174	0	38	0.0	-61.34	301.21	1.35	-59.99
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960175	0	37	0.0	-56.55	302.16	1.35	-55.20
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]1	REAL250004960176	0	38	0.0	-59.84	313.92	1.00	-58.84
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004960177	0	37	0.0	-65.76	308.09	0.51	-65.25
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC=CC1	REAL250004960178	0	35	0.0	-51.81	292.69	1.31	-50.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2CC1C[NH2+]C2	REAL250004960179	0	38	0.0	-37.90	293.91	2.54	-35.36
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]C12CC2	REAL250004960180	0	35	0.0	-57.62	296.80	1.43	-56.19
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960181	0	40	0.0	-60.83	323.42	1.90	-58.93
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960182	0	34	0.0	-79.18	296.19	0.15	-79.03
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960183	0	34	0.0	-71.29	297.48	0.19	-71.10
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)C[C@H]12	REAL250004960184	0	32	0.0	-77.90	281.69	0.13	-77.77
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C2	REAL250004960185	0	38	0.0	-54.50	307.50	1.05	-53.45
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCCOC1	REAL250004960186	1	38	0.0	-48.31	311.37	-0.63	-48.94
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C=CC[NH2+]C1	REAL250004960187	0	32	0.0	-60.37	276.91	0.83	-59.54
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960189	1	35	0.0	-41.18	293.85	-0.20	-41.38
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004960190	0	35	0.0	-42.84	289.24	1.46	-41.38
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960191	0	38	0.0	-46.04	311.03	-0.02	-46.06
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960192	0	38	0.0	-43.17	321.93	0.34	-42.83
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC2CC2C1	REAL250004960193	1	38	0.0	-50.61	309.10	1.68	-48.93
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004960194	0	34	0.0	-83.53	307.90	-0.84	-84.37
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]1	REAL250004960195	0	34	0.0	-55.55	287.59	0.91	-54.64
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004960196	1	38	0.0	-53.51	321.72	-0.61	-54.12
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004960197	0	38	0.0	-50.61	322.34	0.75	-49.86
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004960198	1	38	0.0	-53.45	321.38	-0.56	-54.01
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004960199	1	38	0.0	-53.35	321.38	-0.55	-53.90
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1F	REAL250004960200	0	35	0.0	-51.29	302.78	1.38	-49.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1F	REAL250004960201	0	36	0.0	-73.40	305.33	0.35	-73.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1F	REAL250004960202	0	34	0.0	-52.90	299.77	0.21	-52.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1F	REAL250004960203	0	36	0.0	-66.10	300.61	0.09	-66.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1F	REAL250004960204	0	35	0.0	-83.66	307.46	0.72	-82.94
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1F	REAL250004960205	0	34	0.0	-62.88	296.53	0.34	-62.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1F	REAL250004960206	0	35	0.0	-48.11	301.83	1.87	-46.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1F	REAL250004960207	0	35	0.0	-45.99	295.18	1.67	-44.32
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1F	REAL250004960208	0	34	0.0	-45.79	292.33	1.12	-44.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1F	REAL250004960209	0	33	0.0	-71.21	291.65	-0.30	-71.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1F	REAL250004960210	1	30	0.0	-50.08	269.33	-1.06	-51.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1F	REAL250004960211	1	36	0.0	-49.22	304.28	0.62	-48.60
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1F	REAL250004960212	0	36	0.0	-76.82	313.15	0.49	-76.33
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960213	1	33	0.0	-48.36	288.17	-0.31	-48.67
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960215	0	30	0.0	-47.08	270.34	0.23	-46.85
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960217	0	33	0.0	-60.20	291.90	0.78	-59.42
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1F	REAL250004960218	0	35	0.0	-46.41	302.38	1.76	-44.65
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1F	REAL250004960219	0	33	0.0	-47.15	287.31	-0.24	-47.39
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1F	REAL250004960220	0	34	0.0	-61.94	292.90	0.97	-60.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1F	REAL250004960221	0	36	0.0	-43.70	309.19	1.59	-42.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1F	REAL250004960222	0	34	0.0	-43.58	302.01	1.80	-41.78
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1F	REAL250004960223	1	30	0.0	-50.08	269.31	-1.06	-51.14
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960224	0	33	0.0	-45.99	287.21	0.74	-45.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1F	REAL250004960225	1	36	0.0	-49.20	304.29	0.62	-48.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1F	REAL250004960226	0	34	0.0	-46.67	293.49	1.06	-45.61
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1F	REAL250004960227	1	30	0.0	-49.96	269.32	-1.06	-51.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1F	REAL250004960228	1	36	0.0	-49.08	302.97	0.28	-48.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1F	REAL250004960229	0	35	0.0	-75.33	304.94	1.72	-73.61
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960230	0	33	0.0	-45.56	292.02	1.09	-44.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1F	REAL250004960231	0	34	0.0	-71.44	296.45	0.11	-71.33
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960232	1	36	0.0	-49.42	309.67	0.45	-48.97
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960233	0	33	0.0	-46.08	287.23	0.75	-45.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1F	REAL250004960234	0	33	0.0	-66.09	287.55	-0.41	-66.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1F	REAL250004960235	0	33	0.0	-47.15	287.31	-0.24	-47.39
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1F	REAL250004960236	0	33	0.0	-48.02	287.31	-0.24	-48.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1F	REAL250004960237	1	34	0.0	-51.71	293.88	0.23	-51.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1F	REAL250004960238	0	34	0.0	-67.39	303.96	-0.62	-68.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1F	REAL250004960239	0	36	0.0	-69.55	309.63	0.43	-69.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1F	REAL250004960240	0	36	0.0	-46.11	302.51	0.38	-45.73
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960241	1	33	0.0	-48.95	288.15	-0.31	-49.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1F	REAL250004960243	0	34	0.0	-59.31	294.91	0.64	-58.67
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960244	0	34	0.0	-66.09	302.58	-0.88	-66.97
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960245	0	32	0.0	-47.40	297.77	1.58	-45.82
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960246	0	36	0.0	-44.27	308.91	1.58	-42.69
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960247	0	36	0.0	-61.07	309.29	1.46	-59.61
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960248	0	36	0.0	-45.48	306.08	1.47	-44.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1F	REAL250004960249	0	34	0.0	-70.21	295.90	0.08	-70.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1F	REAL250004960250	0	36	0.0	-67.53	303.84	0.20	-67.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1F	REAL250004960251	1	34	0.0	-52.42	295.71	0.41	-52.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1F	REAL250004960252	0	36	0.0	-72.99	308.83	0.21	-72.78
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960253	0	33	0.0	-46.17	287.22	0.75	-45.42
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)CC1	REAL250004960254	0	34	0.0	-50.98	297.95	1.67	-49.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1F	REAL250004960255	0	32	0.0	-69.51	287.36	0.83	-68.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1F	REAL250004960256	0	35	0.0	-68.26	302.55	1.74	-66.52
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960257	1	34	0.0	-48.98	301.41	0.23	-48.75
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960260	0	36	0.0	-57.74	313.58	1.63	-56.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1F	REAL250004960261	1	35	0.0	-50.85	304.00	0.71	-50.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1F	REAL250004960262	0	33	0.0	-71.80	298.12	-0.26	-72.06
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1F	REAL250004960264	0	35	0.0	-72.19	308.78	0.81	-71.38
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960269	0	36	0.0	-46.11	305.76	0.57	-45.54
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960270	0	36	0.0	-47.07	305.76	0.57	-46.50
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960272	1	36	0.0	-49.37	309.65	0.45	-48.92
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1F	REAL250004960273	0	31	0.0	-67.71	280.49	-0.34	-68.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1F	REAL250004960274	0	35	0.0	-81.18	307.51	0.84	-80.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1F	REAL250004960275	0	35	0.0	-63.42	302.72	1.54	-61.88
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=CS1	REAL250004960276	1	35	0.0	-49.65	308.60	-1.92	-51.57
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=CS1	REAL250004960277	1	35	0.0	-50.71	308.29	-1.90	-52.61
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960278	0	35	0.0	-46.87	309.69	-1.78	-48.65
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=CS1	REAL250004960279	0	33	0.0	-43.18	295.29	-1.17	-44.35
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960280	0	35	0.0	-45.70	309.69	-1.77	-47.47
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=CS1	REAL250004960281	0	31	0.0	-48.89	285.58	-1.77	-50.66
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960282	1	33	0.0	-49.98	304.92	-2.09	-52.07
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=CS1	REAL250004960283	0	33	0.0	-60.74	290.83	-1.59	-62.33
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=CS1	REAL250004960284	0	32	0.0	-71.97	287.76	-2.75	-74.72
CC1=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=CS1	REAL250004960285	0	30	0.0	-52.55	282.11	-2.91	-55.46
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=CS1	REAL250004960286	0	32	0.0	-46.05	282.76	-2.73	-48.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=CS1	REAL250004960287	0	31	0.0	-82.07	289.90	-2.39	-84.46
CC1=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=CS1	REAL250004960288	0	33	0.0	-48.77	297.05	-1.96	-50.73
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)C1	REAL250004960289	0	33	0.0	-63.14	299.96	-1.23	-64.37
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960290	0	33	0.0	-72.69	300.31	-3.37	-76.06
CC1=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=CS1	REAL250004960291	0	33	0.0	-66.00	301.24	-2.11	-68.11
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=CS1	REAL250004960292	0	33	0.0	-75.00	300.13	-2.21	-77.21
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=CS1	REAL250004960293	0	33	0.0	-40.44	290.79	-2.18	-42.62
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=CS1	REAL250004960294	0	30	0.0	-61.17	279.30	-2.80	-63.97
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=CS1	REAL250004960295	0	31	0.0	-47.64	284.42	-1.19	-48.83
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=CS1	REAL250004960296	0	31	0.0	-45.08	281.85	-2.95	-48.03
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=CS1	REAL250004960297	0	31	0.0	-45.33	277.61	-1.45	-46.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=CS1	REAL250004960298	0	30	0.0	-44.39	275.07	-2.02	-46.41
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=CS1	REAL250004960299	0	33	0.0	-68.84	293.68	-1.40	-70.24
CC1=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CS1	REAL250004960302	0	29	0.0	-69.84	274.09	-3.40	-73.24
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=CS1	REAL250004960303	0	33	0.0	-63.84	293.55	-1.42	-65.26
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=CS1	REAL250004960304	1	32	0.0	-49.63	285.38	-2.81	-52.44
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=CS1	REAL250004960305	1	35	0.0	-48.65	309.25	-2.16	-50.81
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=CS1	REAL250004960306	0	32	0.0	-75.05	295.59	-2.61	-77.66
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960308	1	29	0.0	-48.82	270.60	-3.42	-52.24
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=CS1	REAL250004960312	1	33	0.0	-51.46	293.70	-2.30	-53.76
CC1=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=CS1	REAL250004960313	0	35	0.0	-76.94	317.08	-1.83	-78.77
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960315	0	29	0.0	-59.19	274.33	-2.32	-61.51
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=CS1	REAL250004960316	0	31	0.0	-45.59	284.71	-1.27	-46.86
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=CS1	REAL250004960317	1	33	0.0	-48.52	295.46	-1.89	-50.41
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=CS1	REAL250004960318	0	29	0.0	-46.62	269.73	-3.34	-49.96
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960319	1	35	0.0	-48.44	307.28	-2.09	-50.53
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=CS1	REAL250004960320	0	30	0.0	-61.61	275.80	-2.19	-63.80
CC1=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=CS1	REAL250004960321	0	30	0.0	-69.63	290.00	-6.33	-75.96
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=CS1	REAL250004960322	0	33	0.0	-45.24	306.13	-0.46	-45.70
CC1=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=CS1	REAL250004960323	0	33	0.0	-55.79	306.00	-0.75	-56.54
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=CS1	REAL250004960324	0	32	0.0	-43.26	291.63	-1.51	-44.77
CC1=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=CS1	REAL250004960325	0	35	0.0	-55.87	313.18	-0.94	-56.81
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=CS1	REAL250004960326	0	30	0.0	-43.26	284.44	-1.31	-44.57
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=CS1	REAL250004960327	0	33	0.0	-43.13	293.98	-1.19	-44.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960328	0	29	0.0	-45.93	269.66	-2.36	-48.29
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=CS1	REAL250004960329	1	32	0.0	-48.53	285.81	-2.81	-51.34
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=CS1	REAL250004960330	0	30	0.0	-46.00	275.91	-2.04	-48.04
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=CS1	REAL250004960331	0	33	0.0	-43.92	293.66	-1.14	-45.06
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=CS1	REAL250004960332	1	32	0.0	-49.63	285.41	-2.83	-52.46
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960333	1	35	0.0	-49.39	304.72	-1.85	-51.24
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=CS1	REAL250004960334	0	31	0.0	-73.72	287.37	-1.38	-75.10
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=CS1	REAL250004960335	0	33	0.0	-43.04	294.83	-1.14	-44.18
CC1=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=CS1	REAL250004960336	0	31	0.0	-65.35	285.75	-2.60	-67.95
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960337	0	29	0.0	-45.23	274.46	-2.02	-47.25
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=CS1	REAL250004960338	0	30	0.0	-70.30	278.91	-3.00	-73.30
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960339	1	32	0.0	-49.17	292.10	-2.66	-51.83
CC1=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=CS1	REAL250004960340	1	28	0.0	-44.87	276.53	-2.15	-47.02
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960341	1	33	0.0	-51.67	304.28	-4.36	-56.03
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960342	0	29	0.0	-45.78	269.66	-2.37	-48.15
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960343	1	35	0.0	-49.18	313.60	-1.88	-51.06
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CS1	REAL250004960344	0	29	0.0	-65.12	269.98	-3.51	-68.63
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=CS1	REAL250004960345	0	33	0.0	-59.51	294.21	-1.68	-61.19
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=CS1	REAL250004960346	0	29	0.0	-47.75	269.74	-3.35	-51.10
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=CS1	REAL250004960347	0	29	0.0	-46.68	269.74	-3.34	-50.02
CC1=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=CS1	REAL250004960348	0	35	0.0	-45.33	304.84	-2.02	-47.35
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=CS1	REAL250004960350	1	30	0.0	-51.41	276.29	-2.85	-54.26
CC1=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=CS1	REAL250004960351	1	31	0.0	-42.75	285.14	-3.58	-46.33
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=CS1	REAL250004960352	0	33	0.0	-47.01	294.09	-1.41	-48.42
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=CS1	REAL250004960353	1	31	0.0	-43.73	284.81	-3.55	-47.28
CC1=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=CS1	REAL250004960354	0	30	0.0	-65.49	286.39	-3.72	-69.21
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=CS1	REAL250004960355	0	35	0.0	-65.67	308.54	-2.20	-67.87
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=CS1	REAL250004960356	0	32	0.0	-68.50	292.06	-2.67	-71.17
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=CS1	REAL250004960357	0	32	0.0	-63.31	284.65	-3.02	-66.33
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=CS1	REAL250004960358	0	30	0.0	-58.67	280.90	-2.16	-60.83
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960359	1	29	0.0	-48.02	270.60	-3.42	-51.44
CC1=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=CS1	REAL250004960360	0	33	0.0	-44.50	295.49	-1.60	-46.10
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=CS1	REAL250004960363	0	35	0.0	-72.73	299.03	-2.18	-74.91
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=CS1	REAL250004960364	0	30	0.0	-57.79	277.34	-2.47	-60.26
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960365	0	30	0.0	-64.54	284.97	-3.99	-68.53
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960366	0	28	0.0	-46.99	280.21	-1.53	-48.52
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=CS1	REAL250004960367	0	35	0.0	-44.64	313.74	-0.58	-45.22
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CCC1	REAL250004960368	0	33	0.0	-49.14	292.27	-1.19	-50.33
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960369	0	32	0.0	-43.89	291.34	-1.54	-45.43
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960370	0	35	0.0	-43.60	312.84	-0.77	-44.37
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=CS1	REAL250004960371	0	33	0.0	-42.03	303.09	-0.82	-42.85
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=CS1	REAL250004960372	0	33	0.0	-67.45	295.42	-1.41	-68.86
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=CS1	REAL250004960373	0	31	0.0	-65.35	285.73	-2.60	-67.95
CC1=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=CS1	REAL250004960375	0	33	0.0	-47.06	293.34	-2.29	-49.35
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=CS1	REAL250004960376	1	33	0.0	-49.02	302.04	-1.87	-50.89
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=CS1	REAL250004960378	0	31	0.0	-66.68	285.74	-2.60	-69.28
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=CS1	REAL250004960379	1	33	0.0	-50.28	298.51	-2.09	-52.37
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960380	0	32	0.0	-60.03	291.72	-1.63	-61.66
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960381	0	32	0.0	-44.81	286.91	-1.56	-46.37
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=CS1	REAL250004960382	0	30	0.0	-68.06	278.33	-3.02	-71.08
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=CS1	REAL250004960383	0	32	0.0	-66.56	286.27	-2.90	-69.46
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960385	0	35	0.0	-70.00	317.33	-0.73	-70.73
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=CS1	REAL250004960386	1	28	0.0	-43.03	274.64	-2.16	-45.19
CC1=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=CS1	REAL250004960387	0	33	0.0	-47.16	296.28	-1.46	-48.62
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=CS1	REAL250004960389	0	31	0.0	-40.72	281.85	-4.78	-45.50
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960390	0	33	0.0	-44.29	302.64	-4.22	-48.51
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=CS1	REAL250004960391	1	30	0.0	-48.33	281.29	-2.54	-50.87
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=CS1	REAL250004960392	0	32	0.0	-71.49	291.26	-2.89	-74.38
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960393	0	29	0.0	-45.77	269.66	-2.37	-48.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CC1	REAL250004960394	0	30	0.0	-50.79	280.39	-1.43	-52.22
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960395	1	35	0.0	-48.37	313.60	-1.88	-50.25
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=CS1	REAL250004960398	0	33	0.0	-71.43	296.12	-2.35	-73.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CS1	REAL250004960399	0	28	0.0	-68.51	269.81	-2.30	-70.81
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=CS1	REAL250004960400	0	31	0.0	-67.31	284.99	-1.37	-68.68
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960401	1	30	0.0	-46.33	284.92	-2.90	-49.23
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=CS1	REAL250004960404	0	33	0.0	-63.73	293.53	-1.44	-65.17
CC1=NC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=CS1	REAL250004960405	0	30	0.0	-77.81	297.12	-2.82	-80.63
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=CS1	REAL250004960406	0	33	0.0	-44.51	295.50	-1.60	-46.11
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=CS1	REAL250004960407	0	33	0.0	-45.95	299.67	-1.80	-47.75
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=CS1	REAL250004960408	1	35	0.0	-50.03	300.28	-2.24	-52.27
CC1=NC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=CS1	REAL250004960409	0	33	0.0	-70.95	307.34	-4.01	-74.96
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=CS1	REAL250004960410	0	33	0.0	-69.60	303.03	-2.20	-71.80
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=CS1	REAL250004960411	0	33	0.0	-72.36	299.73	-2.29	-74.65
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=CS1	REAL250004960412	0	33	0.0	-55.44	294.37	-2.41	-57.85
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960413	0	35	0.0	-67.42	310.51	-1.86	-69.28
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=CS1	REAL250004960414	0	33	0.0	-67.23	300.99	-1.97	-69.20
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960415	0	32	0.0	-56.93	296.01	-1.47	-58.40
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=CS1	REAL250004960417	1	31	0.0	-52.01	286.56	-2.41	-54.42
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=CS1	REAL250004960418	0	29	0.0	-69.10	280.55	-3.36	-72.46
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960419	0	33	0.0	-56.46	308.81	-0.91	-57.37
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=CS1	REAL250004960421	0	33	0.0	-62.05	296.83	-2.45	-64.50
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=CS1	REAL250004960422	0	31	0.0	-71.00	291.49	-2.33	-73.33
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=CS1	REAL250004960426	0	35	0.0	-45.35	304.84	-2.03	-47.38
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=CS1	REAL250004960427	0	35	0.0	-46.65	304.85	-2.03	-48.68
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960429	0	32	0.0	-46.69	288.19	-2.54	-49.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960430	0	32	0.0	-45.50	288.19	-2.54	-48.04
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=CS1	REAL250004960431	0	33	0.0	-55.90	295.69	-2.43	-58.33
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960434	1	32	0.0	-48.38	292.10	-2.65	-51.03
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=CS1	REAL250004960435	0	32	0.0	-72.69	295.73	-2.85	-75.54
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=CS1	REAL250004960436	0	33	0.0	-51.46	295.91	-1.96	-53.42
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CS1	REAL250004960437	0	27	0.0	-67.09	262.94	-3.44	-70.53
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=CS1	REAL250004960438	0	33	0.0	-69.48	298.47	-2.51	-71.99
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=CS1	REAL250004960439	0	31	0.0	-79.16	289.95	-2.27	-81.43
CC1=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=CS1	REAL250004960440	0	31	0.0	-62.55	285.18	-1.56	-64.11
CC1=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=CS1	REAL250004960441	0	33	0.0	-59.85	296.13	-1.51	-61.36
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960442	1	38	0.0	-43.18	318.54	0.16	-43.02
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960443	1	38	0.0	-43.19	318.55	0.16	-43.03
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960444	0	38	0.0	-41.24	318.99	0.50	-40.74
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004960445	0	36	0.0	-39.65	304.50	1.09	-38.56
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960446	0	38	0.0	-41.26	318.99	0.50	-40.76
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004960447	0	39	0.0	-37.29	320.92	1.88	-35.41
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004960448	0	37	0.0	-70.23	315.31	0.61	-69.62
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCCC1	REAL250004960449	0	39	0.0	-46.20	317.90	1.73	-44.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004960450	0	37	0.0	-45.99	309.08	1.39	-44.60
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004960452	0	34	0.0	-46.65	294.56	0.61	-46.04
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004960453	0	37	0.0	-44.91	309.56	1.19	-43.72
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960454	1	36	0.0	-44.60	314.20	0.23	-44.37
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004960455	0	39	0.0	-58.02	327.31	1.89	-56.13
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960456	0	36	0.0	-54.85	300.20	0.67	-54.18
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004960457	0	37	0.0	-70.63	309.18	1.74	-68.89
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960458	0	35	0.0	-66.54	297.06	-0.48	-67.02
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004960459	0	39	0.0	-58.62	321.17	1.03	-57.59
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004960460	0	33	0.0	-47.56	291.51	-0.61	-48.17
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960461	0	35	0.0	-59.56	291.76	-0.70	-60.26
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004960462	0	34	0.0	-76.91	299.19	-0.05	-76.96
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004960463	0	36	0.0	-44.35	306.05	0.38	-43.97
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004960464	1	36	0.0	-50.10	322.21	0.19	-49.91
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004960465	0	39	0.0	-66.21	319.88	0.51	-65.70
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC[NH2+]1	REAL250004960466	0	39	0.0	-43.67	318.56	2.20	-41.47
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004960467	0	36	0.0	-58.39	309.26	1.10	-57.29
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004960468	0	33	0.0	-75.71	304.13	-0.70	-76.41
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960470	0	36	0.0	-67.90	309.56	-1.16	-69.06
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004960471	0	36	0.0	-57.77	310.16	0.10	-57.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004960472	0	37	0.0	-80.96	320.29	0.67	-80.29
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960473	0	39	0.0	-55.01	324.19	1.57	-53.44
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004960474	0	36	0.0	-69.39	309.42	0.10	-69.29
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004960475	0	36	0.0	-38.42	300.02	0.13	-38.29
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004960476	0	39	0.0	-66.80	323.57	0.55	-66.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004960477	0	39	0.0	-45.63	312.70	0.53	-45.10
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004960478	0	39	0.0	-56.66	317.06	0.33	-56.33
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004960479	0	39	0.0	-67.37	324.44	0.62	-66.75
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC[NH2+]1	REAL250004960480	0	39	0.0	-61.51	323.96	1.62	-59.89
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004960481	0	33	0.0	-56.25	288.27	-0.51	-56.76
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004960482	0	34	0.0	-43.03	290.03	0.72	-42.31
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004960483	0	34	0.0	-44.98	291.18	-0.77	-45.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004960484	0	39	0.0	-51.92	336.98	2.39	-49.53
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004960485	1	32	0.0	-56.10	294.73	-4.26	-60.36
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004960486	0	34	0.0	-40.80	288.79	0.73	-40.07
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960487	0	39	0.0	-52.70	324.46	1.45	-51.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004960488	0	37	0.0	-34.77	300.06	2.14	-32.63
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004960489	0	37	0.0	-57.53	303.43	0.99	-56.54
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004960490	0	37	0.0	-45.22	309.83	1.69	-43.53
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004960491	0	33	0.0	-40.49	284.74	0.34	-40.15
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004960492	0	36	0.0	-63.86	302.98	0.91	-62.95
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004960495	0	32	0.0	-64.61	283.38	-1.09	-65.70
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004960496	0	36	0.0	-58.67	302.84	0.87	-57.80
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960497	1	35	0.0	-43.97	295.10	-0.49	-44.46
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960498	1	38	0.0	-43.18	318.55	0.16	-43.02
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004960499	0	35	0.0	-69.88	304.88	-0.30	-70.18
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960501	1	32	0.0	-43.36	279.90	-1.10	-44.46
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004960504	1	36	0.0	-49.53	303.79	-0.03	-49.56
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004960505	0	38	0.0	-71.90	326.38	0.48	-71.42
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004960507	0	39	0.0	-62.35	320.63	1.60	-60.75
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960508	0	32	0.0	-54.09	283.63	-0.01	-54.10
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004960509	0	34	0.0	-41.20	294.11	0.96	-40.24
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004960510	1	36	0.0	-46.16	305.87	0.46	-45.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960511	0	32	0.0	-41.96	279.03	-1.06	-43.02
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960512	1	38	0.0	-45.78	316.57	0.23	-45.55
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004960513	0	33	0.0	-53.44	284.13	0.12	-53.32
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004960514	0	33	0.0	-64.93	299.29	-4.03	-68.96
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004960515	0	38	0.0	-61.96	316.37	-1.24	-63.20
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004960516	0	36	0.0	-40.35	315.42	1.84	-38.51
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004960517	0	39	0.0	-58.85	317.07	0.37	-58.48
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004960518	0	36	0.0	-50.66	315.29	1.56	-49.10
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960519	0	35	0.0	-38.46	300.92	0.80	-37.66
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960520	0	38	0.0	-50.71	322.47	1.37	-49.34
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004960521	0	33	0.0	-38.44	293.74	1.00	-37.44
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004960522	0	36	0.0	-39.07	302.94	1.18	-37.89
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960523	0	32	0.0	-40.81	278.95	-0.03	-40.84
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960524	1	35	0.0	-43.98	295.11	-0.49	-44.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004960525	0	33	0.0	-40.59	284.06	0.33	-40.26
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004960526	0	36	0.0	-39.08	302.94	1.17	-37.91
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960527	1	35	0.0	-43.61	296.01	-0.15	-43.76
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960528	1	38	0.0	-43.73	314.02	0.48	-43.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004960529	0	34	0.0	-68.74	296.87	0.95	-67.79
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004960530	0	36	0.0	-38.54	304.49	1.21	-37.33
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004960531	0	34	0.0	-61.76	295.03	-0.40	-62.16
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960532	0	32	0.0	-40.43	283.75	0.29	-40.14
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004960533	0	33	0.0	-64.45	288.25	-0.68	-65.13
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960534	1	35	0.0	-43.75	301.39	-0.34	-44.09
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004960535	1	31	0.0	-39.92	285.83	0.15	-39.77
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960536	1	36	0.0	-45.96	313.57	-2.04	-48.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960537	0	32	0.0	-40.80	278.97	-0.04	-40.84
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960538	1	38	0.0	-43.81	322.89	0.44	-43.37
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004960539	0	39	0.0	-49.57	320.57	1.58	-47.99
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960540	0	32	0.0	-59.81	279.29	-1.20	-61.01
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004960541	0	39	0.0	-52.86	316.69	1.26	-51.60
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004960542	0	39	0.0	-43.18	316.67	1.51	-41.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004960543	0	36	0.0	-54.53	303.51	0.63	-53.90
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC[NH2+]C1	REAL250004960544	0	39	0.0	-48.72	318.10	1.90	-46.82
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960545	0	32	0.0	-41.95	279.03	-1.06	-43.01
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960546	0	32	0.0	-41.99	279.04	-1.06	-43.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004960547	0	39	0.0	-75.20	323.58	0.56	-74.64
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004960548	0	39	0.0	-58.81	317.05	0.37	-58.44
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960549	0	38	0.0	-40.99	314.14	0.24	-40.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004960551	1	33	0.0	-48.59	285.62	-0.56	-49.15
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004960553	0	36	0.0	-44.55	302.98	1.08	-43.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004960556	0	33	0.0	-60.97	295.68	-1.54	-62.51
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960557	0	38	0.0	-61.20	317.74	0.08	-61.12
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960558	0	35	0.0	-63.03	301.35	-0.36	-63.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004960559	0	39	0.0	-37.75	314.88	1.58	-36.17
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960560	0	35	0.0	-40.02	294.24	-0.50	-40.52
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004960561	0	33	0.0	-77.83	303.82	-0.70	-78.53
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004960562	0	37	0.0	-43.15	308.01	1.20	-41.95
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004960563	0	33	0.0	-55.68	290.90	0.16	-55.52
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960564	0	38	0.0	-59.02	315.94	-1.54	-60.56
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960565	1	32	0.0	-43.36	279.89	-1.10	-44.46
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004960566	0	36	0.0	-40.04	304.79	0.69	-39.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004960568	0	37	0.0	-58.13	314.92	1.27	-56.86
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960570	0	38	0.0	-67.28	308.33	0.04	-67.24
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004960571	0	37	0.0	-56.84	316.94	1.47	-55.37
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004960572	0	33	0.0	-53.14	286.64	-0.16	-53.30
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960573	0	33	0.0	-60.58	294.31	-1.79	-62.37
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960574	0	31	0.0	-42.34	289.50	0.78	-41.56
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960577	0	38	0.0	-39.74	323.04	1.72	-38.02
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC1	REAL250004960578	0	36	0.0	-45.98	301.51	1.16	-44.82
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960579	0	35	0.0	-39.10	300.64	0.79	-38.31
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960580	0	38	0.0	-38.76	322.12	1.57	-37.19
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960581	0	36	0.0	-37.10	310.62	1.52	-35.58
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960582	0	39	0.0	-55.61	319.33	1.47	-54.14
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004960583	0	36	0.0	-62.90	304.39	0.91	-61.99
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004960584	0	34	0.0	-61.82	295.03	-0.40	-62.22
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004960586	0	36	0.0	-42.70	302.63	-0.01	-42.71
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004960587	1	36	0.0	-43.58	311.33	0.45	-43.13
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004960588	0	39	0.0	-64.25	326.82	1.68	-62.57
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960590	1	39	0.0	-44.36	335.70	1.01	-43.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004960591	0	34	0.0	-61.80	295.03	-0.40	-62.20
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004960592	0	39	0.0	-51.39	316.61	1.36	-50.03
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004960593	1	36	0.0	-44.47	307.80	0.24	-44.23
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960594	0	35	0.0	-54.88	301.02	0.67	-54.21
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960595	0	35	0.0	-40.44	297.76	0.64	-39.80
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004960596	0	33	0.0	-64.43	288.25	-0.68	-65.11
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004960597	0	39	0.0	-45.96	315.72	1.68	-44.28
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960598	0	35	0.0	-60.94	295.56	-0.57	-61.51
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004960600	0	39	0.0	-67.50	314.28	1.36	-66.14
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004960601	0	39	0.0	-39.78	324.27	1.70	-38.08
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004960602	0	39	0.0	-53.64	313.98	1.44	-52.20
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960603	0	38	0.0	-64.82	326.62	1.57	-63.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004960604	0	39	0.0	-54.46	319.67	0.40	-54.06
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004960605	1	31	0.0	-38.91	286.05	0.18	-38.73
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960606	0	36	0.0	-42.50	299.89	0.96	-41.54
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004960608	1	39	0.0	-49.50	323.65	0.64	-48.86
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004960609	0	34	0.0	-38.67	291.14	-2.50	-41.17
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004960610	1	35	0.0	-42.97	291.10	-0.48	-43.45
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960611	0	36	0.0	-39.86	311.93	-1.94	-41.80
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004960612	0	37	0.0	-57.02	311.72	1.65	-55.37
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004960613	1	33	0.0	-43.71	290.59	-0.21	-43.92
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960614	1	39	0.0	-50.20	317.96	0.57	-49.63
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960615	0	39	0.0	-57.56	319.44	1.08	-56.48
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960616	0	35	0.0	-66.30	300.55	-0.58	-66.88
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004960617	0	39	0.0	-57.69	327.42	1.82	-55.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960618	0	32	0.0	-40.81	278.95	-0.04	-40.85
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004960619	0	33	0.0	-46.98	291.86	0.45	-46.53
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960620	1	38	0.0	-43.79	322.89	0.44	-43.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004960623	0	35	0.0	-44.10	301.38	-1.26	-45.36
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004960624	0	36	0.0	-67.34	305.35	-0.08	-67.42
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004960625	0	31	0.0	-63.80	279.09	0.05	-63.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004960626	0	34	0.0	-62.93	294.29	0.94	-61.99
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960627	1	33	0.0	-41.10	294.21	-0.58	-41.68
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004960630	0	36	0.0	-58.72	302.84	0.89	-57.83
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004960631	0	33	0.0	-51.80	300.23	-0.81	-52.61
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004960632	0	39	0.0	-59.03	323.68	1.49	-57.54
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960633	0	39	0.0	-42.00	313.12	1.63	-40.37
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004960634	0	39	0.0	-59.00	323.68	1.50	-57.50
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004960635	0	33	0.0	-72.82	306.41	-0.51	-73.33
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004960636	0	36	0.0	-40.02	304.78	0.69	-39.33
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004960637	0	36	0.0	-40.12	305.28	0.67	-39.45
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C[NH2+]1	REAL250004960638	0	39	0.0	-41.75	317.78	1.71	-40.04
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004960639	0	33	0.0	-49.42	298.60	-0.87	-50.29
CC1CCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)[NH2+]C1	REAL250004960640	0	39	0.0	-38.66	324.26	1.68	-36.98
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960641	1	38	0.0	-45.93	309.44	0.07	-45.86
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)[NH2+]C1	REAL250004960642	0	39	0.0	-43.85	316.74	1.46	-42.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004960643	0	36	0.0	-65.82	316.64	-1.70	-67.52
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004960644	0	37	0.0	-42.16	312.85	1.74	-40.42
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960646	0	36	0.0	-64.86	312.32	0.11	-64.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004960647	0	39	0.0	-71.13	331.22	0.88	-70.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004960648	0	36	0.0	-68.14	309.02	0.03	-68.11
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004960649	0	36	0.0	-51.55	304.21	-0.15	-51.70
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)[NH2+]1	REAL250004960650	0	39	0.0	-36.67	323.95	1.87	-34.80
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960651	0	38	0.0	-61.87	319.80	0.45	-61.42
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004960652	0	36	0.0	-62.03	310.28	0.35	-61.68
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960653	0	35	0.0	-51.76	305.31	0.84	-50.92
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004960654	0	39	0.0	-66.80	323.57	0.55	-66.25
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CC[NH2+]C1	REAL250004960656	0	39	0.0	-64.03	323.42	1.36	-62.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004960657	0	39	0.0	-39.80	325.36	1.41	-38.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004960658	0	39	0.0	-39.74	325.36	1.42	-38.32
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004960659	1	34	0.0	-47.95	295.84	-0.10	-48.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004960660	0	32	0.0	-65.00	289.85	-1.05	-66.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004960661	1	39	0.0	-45.02	322.87	0.97	-44.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004960663	0	39	0.0	-65.21	323.89	0.41	-64.80
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004960664	0	39	0.0	-40.64	325.25	1.36	-39.28
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960665	0	36	0.0	-51.40	318.11	1.40	-50.00
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004960666	0	39	0.0	-64.56	320.62	1.58	-62.98
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004960667	0	39	0.0	-66.79	323.57	0.55	-66.24
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004960669	1	32	0.0	-81.59	298.32	-1.46	-83.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004960670	0	36	0.0	-58.85	305.73	-0.17	-59.02
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004960671	0	34	0.0	-66.24	300.50	0.05	-66.19
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004960674	0	33	0.0	-67.49	302.57	-2.57	-70.06
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004960674	1	33	0.0	-83.90	302.47	-2.57	-86.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004960675	0	39	0.0	-37.26	320.92	1.88	-35.38
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960677	0	38	0.0	-40.97	314.14	0.25	-40.72
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960678	0	38	0.0	-39.69	311.64	0.34	-39.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004960679	0	39	0.0	-37.22	320.91	1.88	-35.34
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004960680	0	37	0.0	-45.36	316.51	1.12	-44.24
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004960681	0	39	0.0	-64.59	320.63	1.59	-63.00
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004960683	0	37	0.0	-64.27	313.79	1.41	-62.86
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960684	0	35	0.0	-41.03	297.48	-0.26	-41.29
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960685	0	35	0.0	-41.05	297.49	-0.26	-41.31
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004960686	0	36	0.0	-57.73	303.72	-0.03	-57.76
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004960687	0	35	0.0	-72.78	306.45	-2.27	-75.05
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960690	1	35	0.0	-43.78	301.39	-0.34	-44.12
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004960691	0	39	0.0	-53.40	319.00	1.21	-52.19
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960692	0	35	0.0	-66.23	301.48	-0.48	-66.71
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004960693	0	36	0.0	-45.92	305.20	0.35	-45.57
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004960694	0	30	0.0	-61.53	272.23	-1.13	-62.66
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004960695	0	37	0.0	-56.31	310.96	0.20	-56.11
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004960696	0	37	0.0	-69.60	310.01	1.27	-68.33
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004960697	0	37	0.0	-67.36	309.11	1.61	-65.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004960698	0	36	0.0	-65.87	306.81	-0.17	-66.04
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004960699	0	37	0.0	-67.90	317.23	0.73	-67.17
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004960700	0	39	0.0	-52.73	320.19	1.24	-51.49
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004960701	0	39	0.0	-63.66	325.00	0.46	-63.20
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004960702	0	37	0.0	-51.04	310.23	1.23	-49.81
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004960703	0	37	0.0	-54.20	314.82	1.30	-52.90
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004960704	0	34	0.0	-74.06	299.25	0.07	-73.99
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004960705	0	34	0.0	-56.88	294.46	0.75	-56.13
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004960706	0	37	0.0	-40.09	306.81	1.39	-38.70
CC1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C[NH2+]1	REAL250004960707	0	36	0.0	-55.90	305.44	0.83	-55.07
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004960708	1	37	0.0	-49.31	315.47	-1.42	-50.73
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004960710	0	37	0.0	-46.32	316.10	-0.06	-46.38
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004960712	1	37	0.0	-49.25	316.12	-1.44	-50.69
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004960713	1	37	0.0	-49.08	315.03	-1.36	-50.44
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C2CCC2)=N1	REAL250004960714	0	38	0.0	-66.06	326.21	-0.64	-66.70
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960715	0	42	0.0	-55.70	330.30	1.23	-54.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004960716	0	41	0.0	-45.24	323.77	-0.45	-45.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004960717	0	43	0.0	-42.55	332.48	1.95	-40.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004960718	0	38	0.0	-74.58	301.28	1.02	-73.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004960719	0	37	0.0	-38.29	297.62	1.70	-36.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004960720	0	35	0.0	-73.69	292.22	0.43	-73.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004960721	1	41	0.0	-51.14	312.69	1.31	-49.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004960722	0	37	0.0	-48.18	294.59	1.62	-46.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004960724	0	35	0.0	-48.63	285.56	1.21	-47.42
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC[NH2+]C1	REAL250004960726	0	41	0.0	-49.57	323.77	0.74	-48.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004960727	0	35	0.0	-47.50	286.30	1.03	-46.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004960728	0	38	0.0	-67.09	303.28	1.94	-65.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004960729	0	41	0.0	-78.19	329.57	1.68	-76.51
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960731	0	39	0.0	-42.41	317.19	1.11	-41.30
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960732	0	39	0.0	-47.98	329.66	0.37	-47.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004960733	0	31	0.0	-83.35	289.22	0.11	-83.24
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960734	0	39	0.0	-42.18	317.19	1.11	-41.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004960735	0	38	0.0	-63.97	314.97	1.54	-62.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004960736	0	37	0.0	-60.47	304.02	1.73	-58.74
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCC[NH2+]C1	REAL250004960737	0	43	0.0	-70.54	332.26	2.51	-68.03
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CC[NH2+]CC1	REAL250004960738	0	43	0.0	-72.93	332.45	2.56	-70.37
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004960739	0	33	0.0	-82.63	303.47	-1.43	-84.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004960740	0	35	0.0	-40.55	297.26	1.46	-39.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004960741	0	41	0.0	-66.89	302.17	1.71	-65.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004960742	0	35	0.0	-74.13	285.89	1.56	-72.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004960743	1	43	0.0	-45.30	324.96	2.05	-43.25
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960745	0	39	0.0	-67.43	304.15	0.17	-67.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004960746	0	40	0.0	-41.95	304.59	0.80	-41.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004960747	0	37	0.0	-84.35	313.80	1.15	-83.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004960748	0	37	0.0	-59.35	296.76	0.90	-58.45
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960749	1	37	0.0	-38.72	324.52	0.37	-38.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004960751	0	38	0.0	-92.72	320.97	2.17	-90.55
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]CC1	REAL250004960752	0	41	0.0	-56.88	324.04	0.66	-56.22
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]C1	REAL250004960753	0	38	0.0	-56.06	311.94	0.02	-56.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004960754	1	37	0.0	-56.60	320.46	0.78	-55.82
CC(C)C(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)[NH3+]	REAL250004960756	0	39	0.0	-43.13	300.48	0.98	-42.15
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960757	0	42	0.0	-64.18	315.47	1.00	-63.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004960758	1	34	0.0	-51.25	298.95	0.02	-51.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004960759	0	37	0.0	-66.46	298.54	0.22	-66.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004960760	0	38	0.0	-52.01	306.61	2.00	-50.01
CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC[NH2+]1	REAL250004960761	0	37	0.0	-48.01	295.96	1.79	-46.22
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960762	0	40	0.0	-47.90	331.98	3.50	-44.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004960763	0	31	0.0	-78.58	280.84	-0.88	-79.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004960764	0	38	0.0	-67.79	321.09	-0.11	-67.90
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004960764	1	38	0.0	-85.46	321.97	-0.02	-85.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004960766	0	37	0.0	-76.83	326.29	0.89	-75.94
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960767	0	34	0.0	-70.31	285.87	-1.25	-71.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004960768	0	35	0.0	-84.65	297.00	0.50	-84.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004960769	1	38	0.0	-49.27	308.62	1.17	-48.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004960770	0	36	0.0	-83.13	308.44	2.14	-80.99
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960771	0	42	0.0	-49.84	322.88	0.92	-48.92
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960772	0	37	0.0	-57.51	297.65	1.36	-56.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004960773	0	41	0.0	-74.10	331.57	2.88	-71.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004960774	0	34	0.0	-51.53	283.85	0.67	-50.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004960775	0	35	0.0	-56.21	293.29	-1.93	-58.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004960777	0	37	0.0	-69.02	300.29	0.37	-68.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004960778	0	37	0.0	-46.63	289.42	0.37	-46.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004960779	0	37	0.0	-58.29	293.77	0.16	-58.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004960780	0	40	0.0	-46.14	306.56	0.90	-45.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004960781	0	37	0.0	-69.26	301.06	0.46	-68.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004960782	0	37	0.0	-64.27	300.68	1.43	-62.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004960784	0	36	0.0	-60.09	291.64	1.46	-58.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004960785	0	38	0.0	-38.23	313.14	2.31	-35.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004960790	0	39	0.0	-48.05	302.70	0.07	-47.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004960791	0	38	0.0	-47.63	305.92	1.41	-46.22
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004960793	0	38	0.0	-44.57	312.87	-0.11	-44.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004960794	0	35	0.0	-64.04	287.50	-0.66	-64.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004960796	0	38	0.0	-72.93	314.50	2.08	-70.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004960797	0	36	0.0	-62.77	295.79	-0.72	-63.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004960798	0	38	0.0	-57.23	298.23	-0.54	-57.77
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC(C[NH3+])=C1	REAL250004960800	0	34	0.0	-81.58	298.43	-0.23	-81.81
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C[NH2+]CCO1	REAL250004960801	0	39	0.0	-49.76	318.30	-1.45	-51.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004960802	0	34	0.0	-46.77	292.68	-0.80	-47.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004960803	0	37	0.0	-53.73	313.70	2.22	-51.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004960804	0	38	0.0	-59.80	311.44	1.99	-57.81
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCOCC1	REAL250004960805	0	41	0.0	-42.61	306.59	0.36	-42.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004960806	1	30	0.0	-57.06	271.45	-4.44	-61.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004960807	0	31	0.0	-59.38	276.44	-0.57	-59.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004960808	0	38	0.0	-58.53	301.79	1.65	-56.88
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960809	0	38	0.0	-61.22	317.12	1.99	-59.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004960810	0	40	0.0	-69.88	308.37	1.26	-68.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004960812	0	37	0.0	-54.53	301.18	1.27	-53.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004960813	0	37	0.0	-90.72	322.90	-0.35	-91.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004960814	0	39	0.0	-58.81	321.05	1.71	-57.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004960815	0	35	0.0	-72.12	287.88	1.54	-70.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004960816	0	38	0.0	-84.59	320.30	-0.48	-85.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004960817	0	35	0.0	-60.03	280.15	0.84	-59.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004960818	0	35	0.0	-47.77	286.53	1.57	-46.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004960819	0	33	0.0	-87.44	305.36	-1.34	-88.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004960822	0	34	0.0	-88.15	297.60	1.03	-87.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004960825	1	38	0.0	-40.21	317.75	3.11	-37.10
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960826	0	39	0.0	-41.61	313.22	1.73	-39.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004960828	0	40	0.0	-43.12	333.55	2.56	-40.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004960829	0	39	0.0	-76.85	324.59	1.08	-75.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004960830	0	37	0.0	-40.99	312.33	1.82	-39.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004960831	0	34	0.0	-78.07	297.60	1.02	-77.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004960836	0	37	0.0	-64.51	297.35	1.44	-63.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004960838	0	38	0.0	-64.82	307.86	2.01	-62.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004960839	0	36	0.0	-64.08	293.08	-1.41	-65.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004960840	0	37	0.0	-78.32	300.29	0.40	-77.92
COC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]CC1	REAL250004960842	0	38	0.0	-53.21	298.59	-0.50	-53.71
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960843	1	34	0.0	-47.99	301.34	-0.05	-48.04
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960845	1	34	0.0	-48.18	301.34	-0.05	-48.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004960846	0	40	0.0	-69.12	319.62	2.14	-66.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004960847	1	38	0.0	-43.15	311.81	3.67	-39.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004960849	0	40	0.0	-72.03	319.78	2.17	-69.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004960850	0	38	0.0	-70.96	313.93	1.08	-69.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004960851	1	29	0.0	-42.82	261.28	-0.01	-42.83
COCCC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960852	1	34	0.0	-47.35	290.28	-2.22	-49.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004960854	0	37	0.0	-51.18	297.27	1.41	-49.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004960855	0	37	0.0	-51.43	310.74	2.21	-49.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004960856	0	37	0.0	-55.03	293.41	1.11	-53.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004960857	0	37	0.0	-44.50	293.36	1.33	-43.17
CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]C1	REAL250004960858	0	37	0.0	-55.70	293.72	1.78	-53.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004960860	0	40	0.0	-66.25	334.65	2.53	-63.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004960862	0	37	0.0	-78.32	300.28	0.38	-77.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004960863	0	37	0.0	-60.82	293.76	0.19	-60.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004960865	0	35	0.0	-40.68	288.71	-0.70	-41.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004960867	1	30	0.0	-82.03	283.84	-2.09	-84.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004960872	0	40	0.0	-43.33	333.57	2.55	-40.78
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960874	0	37	0.0	-43.68	318.93	0.79	-42.89
C=CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC[NH2+]1	REAL250004960876	0	38	0.0	-47.78	310.98	2.22	-45.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004960877	0	43	0.0	-51.91	319.78	1.44	-50.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004960879	0	37	0.0	-39.20	291.67	1.40	-37.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004960882	0	31	0.0	-81.32	280.54	-0.87	-82.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004960883	0	38	0.0	-61.01	311.81	3.31	-57.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004960884	0	35	0.0	-46.63	286.39	0.91	-45.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004960885	0	31	0.0	-58.20	267.02	-0.07	-58.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004960886	0	36	0.0	-61.60	292.64	-1.72	-63.32
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004960887	0	38	0.0	-42.80	317.04	0.48	-42.32
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960888	0	40	0.0	-63.35	330.44	-1.66	-65.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004960889	0	40	0.0	-43.30	333.58	2.55	-40.75
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C([NH3+])C1=CC=CC=C1	REAL250004960891	0	40	0.0	-38.80	329.12	2.30	-36.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004960892	0	38	0.0	-80.45	317.74	3.08	-77.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004960893	0	38	0.0	-72.38	312.14	3.02	-69.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004960894	1	43	0.0	-44.82	336.89	1.88	-42.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004960897	0	35	0.0	-59.94	291.19	1.15	-58.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004960899	0	35	0.0	-56.74	291.71	1.27	-55.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004960901	0	34	0.0	-67.37	289.05	0.95	-66.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004960902	0	38	0.0	-46.64	305.37	3.03	-43.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004960903	0	32	0.0	-70.17	287.94	-1.76	-71.93
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960907	0	42	0.0	-39.60	325.98	2.44	-37.16
C[NH2+]C(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CN(C)N=C1	REAL250004960908	1	37	0.0	-44.62	318.11	0.45	-44.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004960909	0	38	0.0	-62.01	311.47	-0.32	-62.33
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960910	1	39	0.0	-44.57	313.85	0.66	-43.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004960913	0	35	0.0	-70.33	291.61	-0.01	-70.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004960914	0	37	0.0	-43.26	289.83	1.45	-41.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004960915	0	33	0.0	-86.08	297.15	-2.57	-88.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004960917	0	38	0.0	-39.32	319.31	2.96	-36.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004960919	0	35	0.0	-46.12	285.73	-0.81	-46.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004960921	0	37	0.0	-67.98	303.52	1.40	-66.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004960922	0	35	0.0	-82.95	300.69	2.31	-80.64
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960924	1	37	0.0	-44.90	312.41	0.83	-44.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004960925	0	39	0.0	-40.80	304.26	0.55	-40.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004960926	0	37	0.0	-55.61	294.46	1.18	-54.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004960928	0	41	0.0	-75.03	335.33	1.78	-73.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004960930	0	37	0.0	-48.73	292.44	1.50	-47.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004960932	0	34	0.0	-43.90	289.06	1.06	-42.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004960933	0	37	0.0	-70.65	290.92	1.20	-69.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004960934	0	37	0.0	-45.03	293.46	1.28	-43.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004960935	0	37	0.0	-57.66	289.64	1.38	-56.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004960936	0	33	0.0	-69.54	292.93	-0.81	-70.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004960937	0	36	0.0	-85.64	318.65	-1.81	-87.45
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004960938	0	37	0.0	-86.81	315.30	1.76	-85.05
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960942	1	39	0.0	-45.37	317.16	0.79	-44.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004960943	0	37	0.0	-56.21	296.27	0.26	-55.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004960944	0	38	0.0	-39.51	296.29	1.83	-37.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004960945	0	39	0.0	-40.54	304.25	0.57	-39.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004960946	0	40	0.0	-40.26	321.51	2.01	-38.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004960947	1	29	0.0	-42.96	261.28	-0.01	-42.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004960948	0	41	0.0	-58.72	324.66	2.81	-55.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004960949	1	37	0.0	-51.86	299.00	0.39	-51.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004960950	1	40	0.0	-50.88	309.05	1.12	-49.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004960952	1	35	0.0	-46.87	289.22	-1.71	-48.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004960953	0	35	0.0	-46.23	306.49	1.61	-44.62
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960954	0	39	0.0	-41.82	308.85	0.71	-41.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004960955	0	40	0.0	-58.88	319.85	2.42	-56.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004960956	0	37	0.0	-90.63	319.11	1.81	-88.82
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960957	1	36	0.0	-54.79	312.07	-0.47	-55.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004960959	0	40	0.0	-64.51	319.41	1.22	-63.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004960961	1	33	0.0	-42.67	266.67	-0.59	-43.26
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960962	0	34	0.0	-40.89	288.65	-2.12	-43.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004960963	0	35	0.0	-58.22	287.91	1.44	-56.78
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960964	0	36	0.0	-44.11	307.35	-0.39	-44.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004960965	1	37	0.0	-50.91	294.09	0.68	-50.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004960967	0	37	0.0	-59.83	296.08	0.89	-58.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004960969	0	33	0.0	-43.74	288.42	-2.36	-46.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004960970	0	40	0.0	-61.90	304.67	1.45	-60.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004960971	0	38	0.0	-78.57	319.13	-0.46	-79.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004960972	0	33	0.0	-77.05	292.62	-0.79	-77.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004960973	0	37	0.0	-71.98	319.98	-1.64	-73.62
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC(C[NH3+])=N1	REAL250004960975	1	33	0.0	-78.64	301.29	-1.27	-79.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004960976	0	38	0.0	-52.41	306.03	-0.70	-53.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004960977	0	40	0.0	-58.73	319.84	2.42	-56.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004960978	1	40	0.0	-51.95	318.08	0.90	-51.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004960980	0	36	0.0	-73.94	303.87	-1.53	-75.47
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004960981	1	35	0.0	-55.48	295.75	-1.76	-57.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004960982	0	40	0.0	-59.38	307.47	0.85	-58.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004960983	0	40	0.0	-72.68	316.77	2.02	-70.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004960984	0	40	0.0	-57.61	315.07	1.18	-56.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004960985	0	34	0.0	-56.66	292.13	0.75	-55.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004960986	0	35	0.0	-76.40	292.37	-0.90	-77.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004960987	0	35	0.0	-75.94	297.97	1.28	-74.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004960991	0	38	0.0	-61.53	305.47	1.52	-60.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004960992	0	37	0.0	-59.82	304.43	1.67	-58.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004960993	0	41	0.0	-67.69	320.47	-0.84	-68.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004960994	0	41	0.0	-82.72	334.59	0.72	-82.00
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004960997	1	41	0.0	-47.46	328.31	2.06	-45.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004960998	0	38	0.0	-63.75	310.68	-1.32	-65.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004960999	0	40	0.0	-58.22	318.65	1.92	-56.30
C[NH2+]C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC(OC)C1	REAL250004961001	0	38	0.0	-40.13	309.32	0.34	-39.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004961002	1	41	0.0	-48.81	308.58	-0.61	-49.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004961003	1	35	0.0	-50.61	289.58	-3.57	-54.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004961004	0	40	0.0	-39.04	313.95	2.10	-36.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004961005	0	33	0.0	-46.33	278.08	-1.43	-47.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004961006	0	41	0.0	-63.13	316.35	2.39	-60.74
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961007	0	40	0.0	-46.93	333.30	3.69	-43.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004961008	1	43	0.0	-44.81	336.88	1.89	-42.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004961013	0	35	0.0	-66.89	297.01	-0.70	-67.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004961014	0	38	0.0	-67.21	298.62	0.58	-66.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004961015	0	43	0.0	-44.48	337.61	1.99	-42.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004961016	0	31	0.0	-46.35	282.57	-0.02	-46.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004961017	1	41	0.0	-39.12	329.04	0.39	-38.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004961018	0	35	0.0	-70.14	297.17	0.38	-69.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004961019	0	38	0.0	-60.91	310.17	1.95	-58.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004961020	0	38	0.0	-45.38	297.01	1.64	-43.74
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961023	0	38	0.0	-59.33	304.43	0.50	-58.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004961024	0	31	0.0	-52.95	276.93	-0.99	-53.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004961025	0	41	0.0	-39.63	328.19	2.70	-36.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004961026	0	38	0.0	-40.46	303.75	1.94	-38.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004961027	0	43	0.0	-40.92	329.56	2.06	-38.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004961028	0	37	0.0	-48.12	294.19	1.25	-46.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004961029	0	40	0.0	-74.46	310.94	0.84	-73.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004961030	0	38	0.0	-38.91	313.07	2.29	-36.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004961032	1	34	0.0	-50.07	298.36	0.18	-49.89
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961033	1	35	0.0	-48.79	295.28	-1.80	-50.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004961034	0	41	0.0	-64.67	324.34	2.32	-62.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004961036	1	38	0.0	-49.50	310.47	-1.00	-50.50
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961037	1	37	0.0	-63.44	316.91	-0.31	-63.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004961038	0	37	0.0	-43.28	289.85	1.46	-41.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004961039	0	35	0.0	-39.65	294.73	0.25	-39.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004961040	0	37	0.0	-61.82	300.39	1.33	-60.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004961041	0	31	0.0	-75.35	283.12	-0.68	-76.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004961042	0	34	0.0	-40.91	287.72	1.12	-39.79
C=C(F)C1(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C[NH2+]C1	REAL250004961043	0	35	0.0	-60.17	294.33	0.66	-59.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004961044	0	38	0.0	-86.68	317.75	3.08	-83.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004961045	0	40	0.0	-61.55	315.23	1.70	-59.85
C=CC1(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]CC1	REAL250004961046	0	41	0.0	-67.60	314.36	1.90	-65.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004961047	0	41	0.0	-42.15	322.47	2.34	-39.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004961048	0	37	0.0	-43.08	294.47	1.53	-41.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004961049	0	33	0.0	-46.06	300.09	1.24	-44.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004961050	0	41	0.0	-43.52	321.63	2.35	-41.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004961051	0	41	0.0	-39.58	324.35	2.64	-36.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004961052	0	31	0.0	-50.25	275.31	-1.05	-51.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004961053	0	41	0.0	-64.64	334.51	2.80	-61.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004961055	1	41	0.0	-46.56	317.58	1.85	-44.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004961056	0	37	0.0	-39.68	300.49	1.59	-38.09
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961057	0	33	0.0	-52.66	292.80	-1.08	-53.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004961058	0	38	0.0	-44.26	308.34	1.88	-42.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004961060	0	34	0.0	-46.58	284.95	0.55	-46.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004961062	0	37	0.0	-45.40	293.45	1.28	-44.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004961063	0	41	0.0	-54.39	315.92	2.16	-52.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004961064	1	34	0.0	-57.13	294.27	0.11	-57.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004961065	0	34	0.0	-68.25	293.34	-1.87	-70.12
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961066	0	39	0.0	-48.19	329.66	0.37	-47.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004961067	0	35	0.0	-43.85	289.61	1.56	-42.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004961068	0	39	0.0	-73.20	323.78	2.72	-70.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004961069	0	40	0.0	-82.73	318.57	1.14	-81.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004961070	0	38	0.0	-78.72	317.92	1.83	-76.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004961071	1	40	0.0	-49.31	295.22	1.05	-48.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004961072	0	43	0.0	-53.60	325.47	2.23	-51.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004961073	0	37	0.0	-53.35	323.17	0.23	-53.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004961074	0	38	0.0	-45.82	296.47	1.78	-44.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004961076	0	35	0.0	-69.05	297.08	0.39	-68.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004961078	0	37	0.0	-73.57	307.96	0.71	-72.86
C#CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]CC1	REAL250004961079	0	39	0.0	-56.42	315.09	2.63	-53.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004961084	0	39	0.0	-76.43	321.86	-0.88	-77.31
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961086	1	33	0.0	-39.00	289.75	-1.13	-40.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004961087	0	41	0.0	-59.88	329.11	2.69	-57.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004961090	0	38	0.0	-54.42	315.58	1.14	-53.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004961091	0	37	0.0	-38.09	300.67	1.70	-36.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004961092	0	38	0.0	-43.08	296.03	1.51	-41.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004961093	0	38	0.0	-68.72	303.21	2.02	-66.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004961095	0	38	0.0	-35.60	303.07	2.25	-33.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004961096	0	40	0.0	-62.15	331.93	2.26	-59.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004961097	1	38	0.0	-50.68	299.49	0.93	-49.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004961098	0	37	0.0	-78.45	319.98	1.62	-76.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004961099	0	37	0.0	-69.02	300.29	0.37	-68.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004961102	0	41	0.0	-73.02	326.61	1.32	-71.70
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CC[NH2+]C1	REAL250004961103	0	37	0.0	-55.86	298.15	1.11	-54.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004961104	0	37	0.0	-42.27	301.93	1.16	-41.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004961105	0	37	0.0	-41.13	302.07	1.25	-39.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004961106	0	35	0.0	-48.46	288.86	-1.48	-49.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004961107	0	42	0.0	-74.46	336.83	3.08	-71.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004961108	0	34	0.0	-71.07	293.77	0.47	-70.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004961109	0	40	0.0	-58.49	317.50	1.67	-56.82
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961110	0	39	0.0	-56.90	309.29	1.06	-55.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004961111	0	40	0.0	-41.12	311.82	1.98	-39.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004961112	0	41	0.0	-41.05	324.73	2.61	-38.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004961113	1	37	0.0	-45.49	296.00	0.65	-44.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004961114	0	38	0.0	-60.65	309.18	1.61	-59.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004961115	1	40	0.0	-46.07	324.85	1.10	-44.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004961116	1	41	0.0	-46.24	333.43	1.87	-44.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004961117	0	41	0.0	-87.38	321.81	1.37	-86.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004961120	0	41	0.0	-56.98	330.02	1.51	-55.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004961121	0	37	0.0	-48.78	298.18	1.17	-47.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004961122	0	41	0.0	-84.16	320.25	1.09	-83.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004961124	0	38	0.0	-44.34	300.27	2.12	-42.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004961125	0	37	0.0	-64.81	300.22	0.25	-64.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004961126	0	39	0.0	-71.53	307.93	2.40	-69.13
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961128	1	40	0.0	-47.43	332.41	-0.50	-47.93
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961129	1	37	0.0	-47.38	312.13	-1.25	-48.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004961130	0	37	0.0	-42.14	302.00	1.18	-40.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004961131	1	41	0.0	-47.77	328.01	-0.50	-48.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004961132	0	34	0.0	-58.51	294.07	-4.17	-62.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004961133	0	35	0.0	-68.09	292.88	-1.88	-69.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004961134	0	37	0.0	-66.99	297.33	1.42	-65.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004961135	1	39	0.0	-42.47	306.39	0.70	-41.77
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961136	0	38	0.0	-88.56	324.91	1.42	-87.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004961138	0	34	0.0	-43.21	291.10	1.13	-42.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004961139	0	41	0.0	-54.25	314.62	1.14	-53.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004961140	0	37	0.0	-69.10	300.28	0.37	-68.73
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961141	0	38	0.0	-76.34	309.63	-0.36	-76.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004961142	0	41	0.0	-61.62	318.55	1.94	-59.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004961144	0	38	0.0	-72.41	319.29	0.58	-71.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004961145	0	38	0.0	-79.76	328.90	1.41	-78.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004961146	0	37	0.0	-63.54	301.41	1.44	-62.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004961147	0	40	0.0	-78.23	309.91	0.82	-77.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004961148	0	38	0.0	-72.44	317.56	-0.81	-73.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004961152	0	33	0.0	-83.98	293.53	-0.88	-84.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004961153	0	38	0.0	-56.19	312.04	2.98	-53.21
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004961154	0	40	0.0	-51.58	332.18	2.87	-48.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004961155	0	41	0.0	-56.57	293.01	1.61	-54.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004961156	0	39	0.0	-37.85	314.97	0.34	-37.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004961157	1	30	0.0	-84.02	275.02	-1.64	-85.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004961158	1	41	0.0	-45.96	310.48	1.68	-44.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004961159	0	40	0.0	-53.18	318.53	0.64	-52.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004961160	0	38	0.0	-57.34	302.90	2.20	-55.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004961162	0	38	0.0	-81.37	305.29	-0.59	-81.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004961163	0	38	0.0	-43.49	292.22	1.08	-42.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004961164	0	41	0.0	-75.64	324.41	2.45	-73.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004961165	0	38	0.0	-60.30	315.00	0.52	-59.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004961166	0	38	0.0	-43.58	313.04	2.20	-41.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004961169	1	41	0.0	-52.40	299.77	1.08	-51.32
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004961170	1	35	0.0	-55.61	295.45	0.64	-54.97
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004961172	0	37	0.0	-69.93	318.10	0.03	-69.90
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=C1C[NH3+]	REAL250004961173	0	40	0.0	-90.53	331.54	2.04	-88.49
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961174	0	38	0.0	-64.10	312.01	-0.30	-64.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004961175	0	38	0.0	-73.33	313.27	-1.15	-74.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004961176	0	40	0.0	-70.91	330.46	2.27	-68.64
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961177	0	39	0.0	-43.57	312.68	0.68	-42.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004961178	0	35	0.0	-48.17	286.03	-0.06	-48.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004961179	0	31	0.0	-69.86	279.28	-2.75	-72.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004961179	1	31	0.0	-86.53	279.18	-2.75	-89.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004961180	0	37	0.0	-38.55	297.65	1.71	-36.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004961181	0	38	0.0	-69.72	303.26	1.58	-68.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004961182	0	37	0.0	-38.55	297.64	1.70	-36.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004961183	0	35	0.0	-48.09	293.16	0.92	-47.17
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961185	0	39	0.0	-42.40	312.84	0.84	-41.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004961186	0	37	0.0	-51.01	297.30	1.42	-49.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004961187	0	41	0.0	-57.68	318.31	2.62	-55.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004961188	1	33	0.0	-50.78	296.23	-0.13	-50.91
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C(C[NH3+])S1	REAL250004961189	1	33	0.0	-80.98	300.88	-1.33	-82.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004961190	0	35	0.0	-63.08	291.83	1.13	-61.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004961191	0	38	0.0	-54.87	311.21	1.60	-53.27
CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC[NH2+]C1	REAL250004961192	0	40	0.0	-43.47	305.54	2.54	-40.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004961193	0	38	0.0	-46.72	307.67	2.28	-44.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004961194	0	35	0.0	-44.52	280.63	-1.94	-46.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004961195	0	40	0.0	-57.94	311.89	1.54	-56.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004961196	1	38	0.0	-46.88	305.59	1.12	-45.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004961197	1	35	0.0	-44.12	286.68	1.42	-42.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004961199	0	33	0.0	-75.06	283.16	-2.44	-77.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004961202	0	38	0.0	-74.72	308.77	1.75	-72.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004961203	0	41	0.0	-57.99	316.47	2.56	-55.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004961204	0	33	0.0	-64.84	304.05	-1.18	-66.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004961205	1	30	0.0	-79.12	284.30	-1.85	-80.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004961206	0	34	0.0	-70.15	297.07	-0.90	-71.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004961207	0	43	0.0	-68.84	325.28	1.75	-67.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004961208	0	42	0.0	-51.84	326.13	0.95	-50.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004961211	0	41	0.0	-72.51	335.35	1.80	-70.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004961213	0	41	0.0	-75.26	324.09	2.45	-72.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004961214	0	37	0.0	-55.30	295.69	1.03	-54.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004961215	0	41	0.0	-69.17	331.43	2.84	-66.33
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961216	0	33	0.0	-59.60	281.81	-0.71	-60.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004961217	0	33	0.0	-87.27	296.53	-0.87	-88.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004961218	0	36	0.0	-42.53	307.26	0.01	-42.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004961219	0	35	0.0	-58.11	287.63	0.04	-58.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004961220	0	38	0.0	-59.23	315.30	1.15	-58.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004961221	0	35	0.0	-72.62	286.94	1.13	-71.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004961222	0	35	0.0	-70.06	293.30	-1.90	-71.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004961223	0	38	0.0	-60.73	305.78	-1.28	-62.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004961224	0	38	0.0	-74.14	301.22	0.99	-73.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004961225	0	35	0.0	-70.20	285.82	1.43	-68.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004961226	0	38	0.0	-56.84	304.78	1.68	-55.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004961227	0	35	0.0	-70.80	296.05	0.57	-70.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004961228	0	43	0.0	-64.56	324.50	2.21	-62.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004961229	0	38	0.0	-94.15	315.60	2.14	-92.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004961230	0	36	0.0	-54.87	291.42	-0.96	-55.83
COC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1C[NH3+]	REAL250004961232	0	38	0.0	-82.14	325.65	0.37	-81.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004961233	0	38	0.0	-64.88	306.75	0.72	-64.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004961234	0	37	0.0	-62.46	303.07	1.49	-60.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004961235	0	38	0.0	-52.96	314.26	1.30	-51.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004961236	1	32	0.0	-71.36	283.55	0.35	-71.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004961237	0	38	0.0	-48.58	288.89	1.70	-46.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004961238	0	37	0.0	-58.58	297.60	0.99	-57.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004961239	0	38	0.0	-60.16	308.19	0.63	-59.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004961240	0	37	0.0	-65.57	304.80	0.32	-65.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004961241	0	35	0.0	-54.28	286.95	1.03	-53.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004961242	0	38	0.0	-37.19	288.03	2.26	-34.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004961243	0	35	0.0	-56.42	291.06	1.19	-55.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004961244	0	37	0.0	-54.14	307.57	1.13	-53.01
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961245	0	40	0.0	-62.89	315.95	1.62	-61.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004961246	0	34	0.0	-78.92	290.41	-0.11	-79.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004961247	0	34	0.0	-70.30	291.72	-0.05	-70.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004961248	0	39	0.0	-60.24	317.22	1.19	-59.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004961249	0	34	0.0	-38.05	294.60	1.09	-36.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004961250	0	37	0.0	-42.05	308.67	-1.15	-43.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004961251	0	38	0.0	-53.00	301.86	0.81	-52.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004961253	1	38	0.0	-49.45	304.36	-1.13	-50.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004961254	0	42	0.0	-81.56	334.94	-1.26	-82.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004961256	1	35	0.0	-39.77	288.11	-0.44	-40.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004961257	0	39	0.0	-78.46	318.59	-0.96	-79.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004961258	0	35	0.0	-41.67	283.58	1.23	-40.44
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961259	0	38	0.0	-44.44	305.24	-0.31	-44.75
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961260	0	38	0.0	-41.85	316.78	0.06	-41.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004961261	1	38	0.0	-46.61	310.68	1.44	-45.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004961262	0	34	0.0	-82.42	302.15	-1.07	-83.49
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961263	0	30	0.0	-67.11	285.32	-0.82	-67.93
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CC1	REAL250004961264	0	28	0.0	-48.32	279.81	-0.98	-49.30
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961265	0	30	0.0	-41.55	283.70	-0.89	-42.44
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961266	0	28	0.0	-56.84	276.53	-0.83	-57.67
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CCC[NH2+]1	REAL250004961267	0	28	0.0	-41.04	272.33	-0.05	-41.09
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961268	0	27	0.0	-65.00	271.64	-1.47	-66.47
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961269	1	24	0.0	-45.48	249.74	-2.29	-47.77
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961270	1	30	0.0	-44.51	282.95	-0.87	-45.38
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961271	0	30	0.0	-70.45	293.14	-0.68	-71.13
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961272	1	27	0.0	-43.77	268.19	-1.48	-45.25
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961274	0	24	0.0	-42.31	250.36	-0.93	-43.24
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961276	0	27	0.0	-54.49	271.92	-0.39	-54.88
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961277	0	27	0.0	-42.73	267.29	-1.40	-44.13
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CC[NH2+]C1	REAL250004961278	0	28	0.0	-54.00	272.39	-0.23	-54.23
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961279	0	30	0.0	-38.98	289.21	0.43	-38.55
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961280	0	28	0.0	-38.75	282.03	0.63	-38.12
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961281	1	24	0.0	-45.33	249.35	-2.23	-47.56
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961282	0	27	0.0	-41.38	267.25	-0.43	-41.81
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961283	1	30	0.0	-44.74	283.39	-0.87	-45.61
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)[C@@H]1CCC[NH2+]1	REAL250004961284	0	28	0.0	-41.97	273.48	-0.10	-42.07
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961285	1	24	0.0	-45.24	249.35	-2.23	-47.47
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961286	1	30	0.0	-44.14	284.33	-0.55	-44.69
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961287	0	27	0.0	-40.78	272.01	-0.08	-40.86
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)C1	REAL250004961288	0	28	0.0	-65.02	276.47	-1.05	-66.07
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961289	1	30	0.0	-44.27	289.68	-0.71	-44.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961290	0	27	0.0	-41.43	267.24	-0.43	-41.86
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961291	0	27	0.0	-60.51	267.57	-1.58	-62.09
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961292	0	27	0.0	-42.59	267.33	-1.40	-43.99
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961293	0	27	0.0	-42.76	267.33	-1.40	-44.16
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CCC1	REAL250004961294	1	28	0.0	-47.79	273.91	-0.93	-48.72
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961295	0	28	0.0	-61.16	283.98	-1.78	-62.94
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961296	0	30	0.0	-63.45	289.65	-0.73	-64.18
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961297	0	30	0.0	-40.29	282.57	-0.77	-41.06
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961298	1	27	0.0	-43.97	268.19	-1.48	-45.45
CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)C[NH2+]C1	REAL250004961300	0	28	0.0	-53.68	274.93	-0.53	-54.21
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961301	0	28	0.0	-60.88	282.50	-2.05	-62.93
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961302	0	26	0.0	-42.52	277.76	0.41	-42.11
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961303	0	30	0.0	-39.58	288.93	0.41	-39.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961304	0	30	0.0	-55.44	289.31	0.30	-55.14
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961305	0	30	0.0	-40.18	284.49	0.37	-39.81
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)C1	REAL250004961306	0	28	0.0	-63.80	275.88	-1.08	-64.88
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961307	0	30	0.0	-61.43	283.82	-0.95	-62.38
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CC1	REAL250004961308	1	28	0.0	-44.37	278.88	-0.60	-44.97
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961309	0	30	0.0	-66.86	288.85	-0.95	-67.81
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961310	0	27	0.0	-41.43	267.23	-0.43	-41.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CC1	REAL250004961311	0	28	0.0	-46.64	277.93	0.52	-46.12
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1=CC[NH2+]C1	REAL250004961312	0	26	0.0	-63.82	267.40	-0.36	-64.18
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961313	1	28	0.0	-41.44	282.47	-0.96	-42.40
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961316	0	30	0.0	-52.30	293.60	0.46	-51.84
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961322	0	30	0.0	-41.52	285.78	-0.60	-42.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961323	0	30	0.0	-41.79	285.78	-0.60	-42.39
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961325	1	30	0.0	-44.45	289.69	-0.71	-45.16
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961326	0	25	0.0	-62.01	260.49	-1.51	-63.52
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961327	1	37	0.0	-47.57	317.51	-1.11	-48.68
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961329	0	37	0.0	-44.71	318.52	0.18	-44.53
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961331	1	37	0.0	-47.43	317.51	-1.11	-48.54
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961332	1	37	0.0	-47.91	317.87	-1.17	-49.08
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961333	0	38	0.0	-64.19	328.68	-0.39	-64.58
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004961334	1	42	0.0	-43.71	330.66	1.88	-41.83
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004961335	1	42	0.0	-43.63	330.66	1.88	-41.75
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961336	0	42	0.0	-41.85	331.10	2.27	-39.58
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004961337	0	40	0.0	-39.78	316.34	2.90	-36.88
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961338	0	42	0.0	-42.01	331.10	2.27	-39.74
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004961339	0	38	0.0	-46.72	306.79	2.35	-44.37
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961340	1	40	0.0	-44.93	326.32	1.95	-42.98
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004961341	0	40	0.0	-56.74	309.85	2.54	-54.20
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004961342	0	39	0.0	-67.53	309.17	1.28	-66.25
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004961343	0	37	0.0	-50.07	303.84	1.15	-48.92
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004961344	0	39	0.0	-60.13	307.52	1.15	-58.98
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004961345	0	38	0.0	-77.93	311.30	1.65	-76.28
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004961346	0	40	0.0	-44.99	318.26	2.17	-42.82
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)C1	REAL250004961347	0	40	0.0	-59.44	321.46	2.86	-56.58
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004961348	0	40	0.0	-61.14	323.01	1.97	-59.17
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004961349	0	40	0.0	-70.50	321.53	1.83	-68.67
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004961350	0	40	0.0	-39.11	312.39	2.00	-37.11
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004961351	0	37	0.0	-57.06	300.38	1.27	-55.79
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004961352	0	38	0.0	-42.86	306.12	2.84	-40.02
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004961353	0	38	0.0	-44.12	303.30	1.16	-42.96
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004961354	0	38	0.0	-41.43	301.02	2.53	-38.90
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004961355	0	37	0.0	-40.92	296.98	2.11	-38.81
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004961356	0	40	0.0	-64.79	315.08	2.63	-62.16
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004961357	0	36	0.0	-65.67	295.49	0.63	-65.04
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004961358	0	40	0.0	-59.62	315.42	2.66	-56.96
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004961359	1	33	0.0	-45.40	273.56	-0.19	-45.59
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004961360	1	39	0.0	-44.00	308.12	1.55	-42.45
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004961361	1	42	0.0	-43.87	330.96	1.91	-41.96
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004961362	0	39	0.0	-71.25	316.99	1.42	-69.83
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961364	1	36	0.0	-44.05	292.13	0.67	-43.38
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961366	0	33	0.0	-42.24	274.18	1.17	-41.07
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004961368	1	40	0.0	-48.07	315.17	1.78	-46.29
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004961369	0	42	0.0	-73.19	338.49	2.20	-70.99
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961371	0	36	0.0	-54.84	295.74	1.71	-53.13
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004961372	0	38	0.0	-41.87	306.34	2.74	-39.13
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004961373	1	40	0.0	-46.22	315.98	2.13	-44.09
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004961374	0	36	0.0	-42.54	291.15	0.70	-41.84
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961375	1	42	0.0	-44.80	328.95	1.98	-42.82
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004961376	0	37	0.0	-54.75	296.71	1.91	-52.84
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004961377	0	37	0.0	-65.88	311.41	-2.30	-68.18
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004961378	0	40	0.0	-40.81	327.54	3.57	-37.24
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004961379	0	40	0.0	-51.55	327.41	3.28	-48.27
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004961380	0	39	0.0	-38.88	313.03	2.52	-36.36
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004961381	0	42	0.0	-51.57	334.59	3.10	-48.47
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004961382	0	37	0.0	-38.83	305.85	2.73	-36.10
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004961383	1	33	0.0	-45.56	273.68	-0.15	-45.71
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004961384	0	40	0.0	-40.09	315.65	2.85	-37.24
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961385	0	36	0.0	-41.20	291.07	1.67	-39.53
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004961386	1	39	0.0	-44.49	307.33	1.28	-43.21
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004961387	0	37	0.0	-41.88	297.97	2.12	-39.76
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004961388	0	40	0.0	-40.43	316.02	2.88	-37.55
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004961389	1	33	0.0	-45.41	273.56	-0.19	-45.60
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004961390	1	39	0.0	-44.29	308.24	1.61	-42.68
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961391	1	42	0.0	-43.99	326.13	2.19	-41.80
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004961392	0	38	0.0	-70.60	309.46	2.74	-67.86
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004961393	0	40	0.0	-39.81	316.38	2.90	-36.91
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004961394	0	38	0.0	-62.10	307.15	1.44	-60.66
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961395	0	36	0.0	-40.76	295.86	2.02	-38.74
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004961396	0	37	0.0	-65.58	300.43	1.09	-64.49
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961397	1	39	0.0	-44.27	313.50	1.39	-42.88
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961398	0	36	0.0	-41.20	291.07	1.67	-39.53
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961399	1	42	0.0	-44.22	335.00	2.17	-42.05
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004961400	0	36	0.0	-60.55	291.39	0.52	-60.03
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004961401	0	40	0.0	-55.20	315.62	2.36	-52.84
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004961402	0	36	0.0	-43.14	291.62	0.75	-42.39
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004961403	0	36	0.0	-42.61	291.15	0.70	-41.91
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004961404	0	42	0.0	-41.62	326.25	2.01	-39.61
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004961405	1	37	0.0	-49.07	297.69	1.21	-47.86
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004961407	0	40	0.0	-43.49	315.63	2.67	-40.82
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004961409	0	37	0.0	-61.87	307.80	0.32	-61.55
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004961410	0	42	0.0	-62.44	329.60	1.60	-60.84
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004961411	0	39	0.0	-63.90	313.47	1.37	-62.53
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004961412	0	39	0.0	-58.55	306.06	1.01	-57.54
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961413	1	36	0.0	-43.83	292.01	0.62	-43.21
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004961414	0	40	0.0	-40.79	316.91	2.45	-38.34
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004961416	0	42	0.0	-68.11	320.44	1.86	-66.25
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004961417	0	37	0.0	-53.65	298.75	1.57	-52.08
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961418	0	37	0.0	-61.30	306.53	0.08	-61.22
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961419	0	35	0.0	-42.74	301.61	2.51	-40.23
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004961420	0	42	0.0	-40.14	335.15	3.46	-36.68
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CCC1	REAL250004961421	0	40	0.0	-45.24	313.55	2.89	-42.35
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961422	0	39	0.0	-39.47	312.75	2.51	-36.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961423	0	42	0.0	-39.24	334.25	3.27	-35.97
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004961424	0	40	0.0	-38.05	323.20	3.29	-34.76
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004961425	0	40	0.0	-64.64	316.98	2.73	-61.91
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004961426	0	38	0.0	-62.94	307.62	1.51	-61.43
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004961427	0	40	0.0	-44.34	315.89	1.82	-42.52
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004961428	1	40	0.0	-44.53	323.91	2.23	-42.30
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004961429	0	38	0.0	-62.57	307.62	1.51	-61.06
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004961430	1	40	0.0	-45.59	320.38	2.02	-43.57
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961431	0	39	0.0	-55.65	313.13	2.40	-53.25
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961432	0	39	0.0	-40.92	309.87	2.39	-38.53
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004961433	0	37	0.0	-65.68	300.43	1.09	-64.59
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004961434	0	39	0.0	-61.72	307.68	1.15	-60.57
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961435	0	42	0.0	-66.00	338.73	3.30	-62.70
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004961436	0	40	0.0	-43.49	312.47	2.76	-40.73
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004961438	0	38	0.0	-39.43	303.35	-0.59	-40.02
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004961439	1	37	0.0	-44.05	302.70	1.50	-42.55
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004961440	0	39	0.0	-67.27	312.67	1.15	-66.12
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961441	0	36	0.0	-41.39	291.18	1.71	-39.68
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CC1	REAL250004961442	0	37	0.0	-46.55	302.40	2.45	-44.10
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961443	1	42	0.0	-44.35	335.12	2.21	-42.14
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004961445	0	40	0.0	-68.55	317.54	1.68	-66.87
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004961446	0	35	0.0	-64.02	291.20	1.76	-62.26
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004961447	0	38	0.0	-63.07	306.39	2.68	-60.39
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961448	1	37	0.0	-44.00	305.25	1.16	-42.84
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004961451	0	40	0.0	-59.17	315.07	2.66	-56.51
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004961452	0	40	0.0	-40.78	316.91	2.45	-38.33
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004961453	0	40	0.0	-41.44	321.55	2.30	-39.14
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004961454	1	42	0.0	-44.92	321.40	1.79	-43.13
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004961455	0	40	0.0	-65.52	324.43	1.84	-63.68
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004961456	0	40	0.0	-69.34	321.23	1.80	-67.54
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004961457	0	40	0.0	-50.74	316.61	1.56	-49.18
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961458	0	42	0.0	-62.80	331.92	2.18	-60.62
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004961459	0	40	0.0	-62.79	322.40	2.08	-60.71
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961460	0	39	0.0	-52.58	317.42	2.56	-50.02
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004961461	1	38	0.0	-47.04	307.96	1.63	-45.41
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004961462	0	36	0.0	-66.09	301.97	0.67	-65.42
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961463	0	40	0.0	-52.12	330.22	3.12	-49.00
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004961465	0	40	0.0	-55.15	315.25	1.71	-53.44
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004961466	0	38	0.0	-67.63	312.73	1.78	-65.85
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004961470	0	42	0.0	-41.62	326.25	2.01	-39.61
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004961471	0	42	0.0	-41.52	326.25	2.01	-39.51
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961473	0	39	0.0	-41.63	309.60	1.50	-40.13
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961474	0	39	0.0	-42.28	310.07	1.56	-40.72
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004961475	0	40	0.0	-50.97	317.35	1.70	-49.27
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961477	1	39	0.0	-44.29	313.50	1.39	-42.90
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004961478	0	40	0.0	-45.53	317.19	2.19	-43.34
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004961479	0	34	0.0	-63.51	285.12	0.64	-62.87
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004961480	0	40	0.0	-66.24	320.03	1.63	-64.61
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004961481	0	38	0.0	-75.06	311.36	1.77	-73.29
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004961482	0	38	0.0	-58.02	306.69	2.51	-55.51
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004961483	0	40	0.0	-53.53	317.71	2.62	-50.91
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961484	1	32	0.0	-64.67	289.38	-3.47	-68.14
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961486	0	32	0.0	-62.05	290.39	-2.16	-64.21
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961487	1	32	0.0	-65.01	289.37	-3.46	-68.47
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961488	1	32	0.0	-64.36	289.76	-3.53	-67.89
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004961489	0	34	0.0	-45.76	292.85	-0.95	-46.71
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961490	0	35	0.0	-66.00	295.35	-1.98	-67.98
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004961491	0	33	0.0	-47.90	289.79	-2.13	-50.03
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961492	0	35	0.0	-59.85	290.63	-2.24	-62.09
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004961493	0	34	0.0	-75.70	297.48	-1.60	-77.30
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004961494	0	33	0.0	-55.98	286.57	-1.99	-57.97
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004961495	0	34	0.0	-41.99	291.83	-0.46	-42.45
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004961496	0	34	0.0	-39.70	285.19	-0.66	-40.36
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004961497	0	33	0.0	-40.62	282.34	-1.21	-41.83
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004961498	0	32	0.0	-64.23	281.67	-2.63	-66.86
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961499	1	29	0.0	-45.12	259.73	-3.45	-48.57
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961500	1	35	0.0	-43.49	292.20	-1.67	-45.16
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004961501	0	35	0.0	-69.40	303.17	-1.84	-71.24
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961502	1	32	0.0	-43.72	278.18	-2.64	-46.36
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961504	0	29	0.0	-42.18	260.36	-2.10	-44.28
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961506	0	32	0.0	-53.96	281.91	-1.55	-55.51
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004961507	0	34	0.0	-41.44	292.40	-0.57	-42.01
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961508	0	32	0.0	-42.01	277.33	-2.57	-44.58
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004961509	0	33	0.0	-53.10	282.36	-1.40	-54.50
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961510	0	35	0.0	-38.63	299.21	-0.73	-39.36
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004961511	0	33	0.0	-38.59	292.03	-0.53	-39.12
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961512	1	29	0.0	-44.72	259.34	-3.39	-48.11
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961513	0	32	0.0	-40.92	277.24	-1.58	-42.50
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961514	1	35	0.0	-43.78	293.39	-2.03	-45.81
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004961515	0	33	0.0	-41.65	283.51	-1.26	-42.91
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961516	1	29	0.0	-45.11	259.73	-3.45	-48.56
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961517	1	35	0.0	-44.07	294.29	-1.71	-45.78
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004961518	0	34	0.0	-67.60	294.96	-0.61	-68.21
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961519	0	32	0.0	-40.51	282.04	-1.24	-41.75
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004961520	0	33	0.0	-63.91	286.48	-2.21	-66.12
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961521	1	35	0.0	-43.75	299.68	-1.88	-45.63
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961522	0	32	0.0	-40.92	277.24	-1.59	-42.51
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961523	0	32	0.0	-59.81	277.56	-2.74	-62.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961524	0	32	0.0	-42.42	277.33	-2.57	-44.99
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961525	0	32	0.0	-42.03	277.33	-2.57	-44.60
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004961526	1	33	0.0	-47.49	283.91	-2.10	-49.59
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004961527	0	33	0.0	-60.40	293.97	-2.95	-63.35
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961528	0	35	0.0	-62.82	299.64	-1.90	-64.72
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961529	0	35	0.0	-57.84	292.24	-2.25	-60.09
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961530	1	32	0.0	-43.32	278.18	-2.64	-45.96
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)C[NH2+]C1	REAL250004961532	0	33	0.0	-52.56	284.92	-1.69	-54.25
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961533	0	33	0.0	-59.61	292.60	-3.20	-62.81
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961534	0	31	0.0	-42.53	287.79	-0.75	-43.28
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961535	0	35	0.0	-39.19	298.92	-0.76	-39.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961536	0	35	0.0	-54.71	299.30	-0.86	-55.57
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961537	0	35	0.0	-41.58	293.50	-0.89	-42.47
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004961538	0	33	0.0	-62.70	285.91	-2.25	-64.95
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961539	0	35	0.0	-60.67	293.86	-2.12	-62.79
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004961540	1	33	0.0	-46.27	285.73	-1.91	-48.18
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961541	0	35	0.0	-65.83	298.84	-2.12	-67.95
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961542	0	32	0.0	-40.84	277.24	-1.59	-42.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CC1	REAL250004961543	0	33	0.0	-45.87	287.97	-0.66	-46.53
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004961544	0	31	0.0	-62.63	277.38	-1.50	-64.13
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004961545	0	34	0.0	-61.62	292.57	-0.59	-62.21
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961546	1	33	0.0	-43.52	291.43	-2.10	-45.62
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961549	0	35	0.0	-51.73	303.60	-0.70	-52.43
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004961550	1	34	0.0	-47.10	294.01	-1.62	-48.72
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004961551	0	32	0.0	-64.79	288.14	-2.59	-67.38
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004961553	0	34	0.0	-66.14	298.80	-1.52	-67.66
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961558	0	35	0.0	-41.49	295.77	-1.76	-43.25
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961559	0	35	0.0	-41.12	295.78	-1.76	-42.88
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961561	1	35	0.0	-43.77	299.68	-1.88	-45.65
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004961562	0	30	0.0	-61.43	270.52	-2.68	-64.11
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004961563	0	34	0.0	-73.15	297.54	-1.49	-74.64
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004961564	0	34	0.0	-56.81	292.76	-0.79	-57.60
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004961565	1	42	0.0	-45.38	341.46	-0.73	-46.11
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004961566	1	42	0.0	-47.11	340.50	-0.47	-47.58
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961567	0	42	0.0	-42.94	341.90	-0.38	-43.32
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004961568	0	40	0.0	-40.93	327.16	0.26	-40.67
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961569	0	42	0.0	-42.97	341.90	-0.38	-43.35
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004961570	0	43	0.0	-39.10	343.83	0.99	-38.11
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004961571	0	41	0.0	-74.03	338.22	-0.28	-74.31
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004961572	0	43	0.0	-50.72	340.81	0.84	-49.88
CCOCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004961573	0	41	0.0	-50.55	331.99	0.51	-50.04
CCOCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004961575	0	38	0.0	-51.00	317.47	-0.29	-51.29
CCOCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004961576	0	41	0.0	-49.23	332.47	0.30	-48.93
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961577	1	40	0.0	-46.87	337.11	-0.66	-47.53
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961578	0	45	0.0	-43.09	363.39	0.40	-42.69
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961579	0	45	0.0	-43.08	363.39	0.40	-42.68
CCOCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004961580	0	43	0.0	-61.09	350.22	1.01	-60.08
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004961581	0	40	0.0	-57.71	323.11	-0.21	-57.92
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004961582	0	41	0.0	-74.83	332.09	0.86	-73.97
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004961583	0	39	0.0	-69.00	319.97	-1.37	-70.37
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004961584	0	45	0.0	-51.87	350.15	-0.60	-52.47
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004961585	0	43	0.0	-61.25	344.09	0.15	-61.10
CCOCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004961586	0	37	0.0	-49.64	314.42	-1.50	-51.14
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004961587	0	39	0.0	-42.60	318.35	-1.43	-44.03
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004961588	0	38	0.0	-81.06	322.10	-0.93	-81.99
CCOCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004961589	0	40	0.0	-46.86	328.96	-0.50	-47.36
CCOCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004961590	0	45	0.0	-45.81	350.29	-0.42	-46.23
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004961591	1	40	0.0	-52.50	345.14	-0.70	-53.20
CCOCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004961592	0	43	0.0	-68.98	342.79	-0.38	-69.36
CCOCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004961593	0	43	0.0	-48.17	341.47	1.32	-46.85
CCOCCCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004961594	0	40	0.0	-60.93	332.17	0.21	-60.72
CCOCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004961595	0	37	0.0	-78.73	327.04	-1.59	-80.32
CCOCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004961597	0	40	0.0	-70.26	333.10	-2.17	-72.43
CCOCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004961598	0	40	0.0	-60.14	333.07	-0.78	-60.92
CCOCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004961599	0	41	0.0	-84.99	343.20	-0.22	-85.21
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004961600	0	43	0.0	-57.87	347.09	0.69	-57.18
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004961601	0	40	0.0	-71.97	332.33	-0.79	-72.76
CCOCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004961602	0	40	0.0	-53.41	331.38	-0.10	-53.51
CCOCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004961603	0	41	0.0	-52.80	334.72	-2.78	-55.58
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004961605	0	40	0.0	-41.29	322.92	-0.75	-42.04
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004961606	0	43	0.0	-69.00	346.48	-0.33	-69.33
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004961607	0	43	0.0	-47.37	335.61	-0.35	-47.72
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004961608	0	43	0.0	-58.11	339.97	-0.55	-58.66
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004961609	0	43	0.0	-70.46	347.35	-0.27	-70.73
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004961610	0	43	0.0	-64.87	346.87	0.73	-64.14
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004961611	0	37	0.0	-57.75	311.18	-1.39	-59.14
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004961612	0	41	0.0	-66.19	333.54	-1.37	-67.56
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004961613	0	38	0.0	-45.59	312.94	-0.17	-45.76
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004961614	0	38	0.0	-49.27	314.06	-1.63	-50.90
CCOCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004961616	0	43	0.0	-54.41	359.89	1.51	-52.90
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004961617	1	36	0.0	-56.89	317.64	-5.15	-62.04
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004961618	0	38	0.0	-46.03	311.53	-0.26	-46.29
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004961619	0	43	0.0	-54.62	347.37	0.57	-54.05
CCOCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004961620	0	41	0.0	-36.78	322.89	1.27	-35.51
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004961621	0	41	0.0	-60.62	326.37	0.08	-60.54
CCOCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004961622	0	41	0.0	-49.81	332.75	0.81	-49.00
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004961623	0	37	0.0	-42.86	307.66	-0.55	-43.41
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004961624	0	40	0.0	-67.10	325.89	0.03	-67.07
CCOCCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004961627	0	36	0.0	-67.04	306.29	-1.98	-69.02
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004961628	0	40	0.0	-62.83	325.75	-0.01	-62.84
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004961629	1	39	0.0	-45.96	318.92	-1.04	-47.00
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004961630	1	42	0.0	-47.09	340.50	-0.47	-47.56
CCOCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004961631	0	39	0.0	-72.46	327.79	-1.19	-73.65
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004961633	1	36	0.0	-45.77	302.80	-1.99	-47.76
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004961635	0	45	0.0	-45.45	354.98	1.12	-44.33
CCOCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004961636	0	45	0.0	-76.84	370.79	0.37	-76.47
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004961638	1	40	0.0	-54.04	326.70	-0.91	-54.95
CCOCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004961639	0	42	0.0	-74.40	349.29	-0.41	-74.81
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004961641	0	43	0.0	-64.51	343.54	0.72	-63.79
CCOCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004961642	0	36	0.0	-56.75	306.54	-0.90	-57.65
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004961643	0	38	0.0	-43.84	317.02	0.07	-43.77
CCOCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004961644	1	40	0.0	-50.61	328.78	-0.43	-51.04
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004961645	0	36	0.0	-43.85	301.95	-1.95	-45.80
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961646	1	42	0.0	-50.12	339.75	-0.61	-50.73
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004961647	0	37	0.0	-55.93	307.04	-0.77	-56.70
CCOCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004961648	0	37	0.0	-66.79	322.20	-4.91	-71.70
CCOCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004961649	0	42	0.0	-63.99	339.29	-2.13	-66.12
CCOCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004961650	0	40	0.0	-42.85	338.34	0.95	-41.90
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004961651	0	43	0.0	-60.64	339.98	-0.52	-61.16
CCOCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004961652	0	40	0.0	-53.35	338.20	0.67	-52.68
CCOCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004961653	0	39	0.0	-41.00	323.83	-0.09	-41.09
CCOCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004961654	0	42	0.0	-53.43	345.39	0.49	-52.94
CCOCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004961655	0	37	0.0	-40.89	316.65	0.11	-40.78
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004961656	0	40	0.0	-41.49	325.86	0.29	-41.20
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004961657	1	40	0.0	-49.11	347.54	-0.76	-49.87
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004961658	0	36	0.0	-43.30	301.87	-0.92	-44.22
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004961659	1	39	0.0	-45.97	318.92	-1.05	-47.02
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004961660	0	37	0.0	-43.05	306.97	-0.56	-43.61
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004961661	0	40	0.0	-41.46	325.85	0.29	-41.17
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004961662	1	40	0.0	-49.09	347.54	-0.76	-49.85
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004961663	1	39	0.0	-45.98	318.92	-1.05	-47.03
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004961664	1	42	0.0	-46.02	336.92	-0.41	-46.43
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004961665	0	38	0.0	-71.83	319.78	0.07	-71.76
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004961666	0	40	0.0	-40.44	327.41	0.33	-40.11
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004961667	0	38	0.0	-65.93	317.94	-1.28	-67.21
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961668	0	36	0.0	-42.92	306.66	-0.60	-43.52
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004961669	0	37	0.0	-67.06	311.10	-1.56	-68.62
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961670	1	39	0.0	-46.11	324.31	-1.22	-47.33
CCOCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004961671	1	35	0.0	-42.37	308.74	-0.74	-43.11
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004961672	1	40	0.0	-48.29	336.48	-2.93	-51.22
CCOCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004961673	0	36	0.0	-43.29	301.87	-0.93	-44.22
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961674	1	42	0.0	-46.05	345.80	-0.44	-46.49
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004961675	0	43	0.0	-51.17	343.48	0.70	-50.47
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004961676	0	36	0.0	-62.45	302.19	-2.09	-64.54
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004961677	0	43	0.0	-55.30	339.60	0.38	-54.92
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004961678	0	43	0.0	-45.00	339.58	0.62	-44.38
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004961679	0	40	0.0	-57.03	326.42	-0.26	-57.29
CCOCCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004961680	0	43	0.0	-51.83	341.01	1.02	-50.81
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004961681	0	36	0.0	-43.87	301.95	-1.95	-45.82
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004961682	0	36	0.0	-43.91	301.95	-1.95	-45.86
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004961683	0	43	0.0	-78.50	346.50	-0.32	-78.82
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004961684	0	43	0.0	-60.66	339.97	-0.52	-61.18
CCOCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004961685	0	42	0.0	-41.41	334.14	-0.54	-41.95
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004961687	1	37	0.0	-53.14	308.53	-1.45	-54.59
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004961689	0	40	0.0	-49.01	325.89	0.19	-48.82
CCOCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004961690	0	41	0.0	-41.40	334.91	-1.40	-42.80
CCOCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004961693	0	37	0.0	-63.29	318.60	-2.42	-65.71
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004961694	0	42	0.0	-64.34	340.65	-0.81	-65.15
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004961695	0	39	0.0	-66.11	324.26	-1.25	-67.36
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004961696	0	43	0.0	-40.20	337.79	0.69	-39.51
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004961697	0	39	0.0	-41.86	317.15	-1.39	-43.25
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004961698	0	37	0.0	-81.53	326.74	-1.58	-83.11
CCOCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004961699	0	41	0.0	-46.55	330.93	0.32	-46.23
CCOCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004961700	0	37	0.0	-58.00	313.81	-0.72	-58.72
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004961701	0	42	0.0	-62.76	338.85	-2.43	-65.19
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004961702	1	36	0.0	-45.76	302.80	-1.99	-47.75
CCOCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004961703	0	40	0.0	-41.75	327.69	-0.20	-41.95
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004961705	0	41	0.0	-60.59	337.83	0.39	-60.20
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004961707	0	42	0.0	-69.65	331.24	-0.85	-70.50
CCOCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004961708	0	41	0.0	-60.76	339.85	0.59	-60.17
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004961709	0	37	0.0	-56.08	309.55	-1.05	-57.13
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004961710	0	37	0.0	-65.17	317.12	-2.69	-67.86
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961711	0	35	0.0	-45.03	312.41	-0.11	-45.14
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004961714	0	44	0.0	-56.52	359.63	-0.99	-57.51
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004961715	1	45	0.0	-45.37	359.69	-0.07	-45.44
CCOCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004961716	0	42	0.0	-42.24	345.95	0.84	-41.40
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004961717	0	40	0.0	-50.55	324.42	0.28	-50.27
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961718	0	39	0.0	-41.55	323.55	-0.09	-41.64
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961719	0	42	0.0	-41.15	345.04	0.68	-40.47
CCOCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004961720	0	40	0.0	-39.53	333.53	0.63	-38.90
CCOCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004961721	0	41	0.0	-70.44	337.82	-0.72	-71.16
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004961722	0	43	0.0	-58.31	342.24	0.58	-57.73
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004961723	0	40	0.0	-65.43	327.31	0.02	-65.41
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004961724	0	38	0.0	-65.99	317.94	-1.28	-67.27
CCOCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004961726	0	40	0.0	-44.62	325.54	-0.90	-45.52
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004961727	0	41	0.0	-46.43	331.95	-1.53	-47.96
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004961728	1	40	0.0	-45.85	334.24	-0.43	-46.28
CCOCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004961729	0	43	0.0	-66.72	349.73	0.79	-65.93
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961731	1	43	0.0	-46.53	358.62	0.12	-46.41
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004961732	0	38	0.0	-65.95	317.94	-1.28	-67.23
CCOCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004961733	0	45	0.0	-41.31	350.46	-0.16	-41.47
CCOCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004961734	0	43	0.0	-57.32	339.52	0.48	-56.84
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004961735	1	40	0.0	-46.79	330.71	-0.64	-47.43
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004961736	0	39	0.0	-57.49	323.93	-0.21	-57.70
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004961737	0	39	0.0	-42.84	320.72	-0.24	-43.08
CCOCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004961738	0	37	0.0	-67.08	311.17	-1.56	-68.64
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004961739	0	43	0.0	-50.59	338.64	0.79	-49.80
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004961740	0	39	0.0	-63.47	318.47	-1.47	-64.94
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004961742	0	43	0.0	-71.35	337.19	0.48	-70.87
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004961743	0	43	0.0	-42.21	347.18	0.81	-41.40
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004961744	0	43	0.0	-56.07	336.89	0.56	-55.51
CCOCCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004961745	0	42	0.0	-67.39	349.53	0.69	-66.70
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004961746	1	45	0.0	-46.15	363.37	0.07	-46.08
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004961747	0	43	0.0	-57.30	342.58	-0.48	-57.78
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004961748	0	45	0.0	-41.28	350.46	-0.16	-41.44
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004961749	1	35	0.0	-41.23	308.96	-0.70	-41.93
CCOCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004961750	0	40	0.0	-45.10	322.80	0.07	-45.03
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004961752	1	43	0.0	-54.00	346.56	-0.25	-54.25
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004961753	1	41	0.0	-46.82	337.53	-2.58	-49.40
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004961754	0	45	0.0	-42.64	355.06	0.00	-42.64
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004961756	0	38	0.0	-41.42	314.06	-3.38	-44.80
CCOCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004961757	1	39	0.0	-44.59	314.01	-1.36	-45.95
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004961758	0	40	0.0	-41.76	334.85	-2.82	-44.58
CCOCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004961759	0	41	0.0	-60.51	334.63	0.77	-59.74
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004961760	1	37	0.0	-46.08	313.50	-1.10	-47.18
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004961761	1	43	0.0	-54.91	340.87	-0.32	-55.23
CCOCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004961762	0	43	0.0	-60.90	342.25	0.20	-60.70
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004961763	1	41	0.0	-57.65	341.94	-2.48	-60.13
CCOCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004961764	0	41	0.0	-77.14	338.58	-1.62	-78.76
CCOCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004961765	0	39	0.0	-68.68	323.47	-1.47	-70.15
CCOCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004961766	0	43	0.0	-61.08	350.22	1.00	-60.08
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004961767	0	36	0.0	-43.31	301.87	-0.93	-44.24
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004961768	0	37	0.0	-51.25	314.78	-0.44	-51.69
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961769	1	42	0.0	-46.07	345.80	-0.44	-46.51
CCOCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004961771	1	41	0.0	-52.73	335.82	-4.29	-57.02
CCOCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004961773	0	39	0.0	-48.28	324.29	-2.14	-50.42
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004961774	0	40	0.0	-68.01	327.54	-0.98	-68.99
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004961775	0	35	0.0	-67.87	302.00	-0.84	-68.71
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004961776	0	38	0.0	-67.48	317.20	0.05	-67.43
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961777	1	37	0.0	-43.54	317.12	-1.47	-45.01
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004961780	0	40	0.0	-62.82	325.75	0.01	-62.81
CCOCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004961781	0	41	0.0	-70.50	343.35	-0.35	-70.85
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004961782	0	37	0.0	-53.07	323.14	-1.69	-54.76
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004961783	0	43	0.0	-63.11	346.60	0.61	-62.50
CCOCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004961784	1	41	0.0	-50.92	341.48	-2.51	-53.43
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004961785	0	43	0.0	-43.87	336.03	0.74	-43.13
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004961786	0	43	0.0	-63.07	346.59	0.61	-62.46
CCOCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004961787	0	37	0.0	-75.56	329.32	-1.40	-76.96
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004961788	0	40	0.0	-41.76	327.69	-0.20	-41.96
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004961789	0	40	0.0	-41.80	328.19	-0.22	-42.02
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004961790	0	40	0.0	-41.41	333.35	0.32	-41.09
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004961791	0	43	0.0	-43.63	340.68	0.82	-42.81
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004961792	0	37	0.0	-50.30	321.52	-1.75	-52.05
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004961793	0	43	0.0	-41.02	347.17	0.79	-40.23
CCOCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004961794	1	42	0.0	-50.49	332.48	-0.81	-51.30
CCOCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004961795	0	40	0.0	-54.33	331.66	0.09	-54.24
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004961796	0	43	0.0	-46.31	339.65	0.57	-45.74
CCOCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004961797	0	40	0.0	-68.38	339.55	-2.58	-70.96
CCOCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004961798	0	41	0.0	-44.60	335.76	0.86	-43.74
CCOCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004961800	0	41	0.0	-69.49	343.17	-0.39	-69.88
CCOCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004961801	0	40	0.0	-68.53	335.23	-0.77	-69.30
CCOCCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004961802	0	43	0.0	-73.48	354.10	0.00	-73.48
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004961803	0	40	0.0	-70.64	331.93	-0.86	-71.50
CCOCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004961804	0	40	0.0	-55.00	327.12	-1.04	-56.04
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004961805	1	39	0.0	-39.85	335.95	-1.84	-41.69
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004961806	0	43	0.0	-39.08	346.86	0.98	-38.10
CCOCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004961807	0	42	0.0	-65.02	342.71	-0.43	-65.45
CCOCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004961808	0	40	0.0	-65.35	333.20	-0.53	-65.88
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961809	0	39	0.0	-54.29	328.22	-0.05	-54.34
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004961810	0	43	0.0	-69.00	346.48	-0.33	-69.33
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004961812	0	43	0.0	-66.47	346.33	0.48	-65.99
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004961813	0	43	0.0	-42.25	348.28	0.53	-41.72
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004961814	0	43	0.0	-42.16	348.28	0.54	-41.62
CCOCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004961815	0	41	0.0	-51.40	336.02	-2.20	-53.60
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004961816	1	38	0.0	-52.46	318.75	-0.98	-53.44
CCOCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004961817	0	36	0.0	-67.72	312.76	-1.93	-69.65
CCOCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004961818	0	45	0.0	-69.95	354.62	0.15	-69.80
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004961819	1	43	0.0	-47.23	345.78	0.08	-47.15
CCOCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004961821	0	43	0.0	-67.35	346.80	-0.47	-67.82
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004961822	1	43	0.0	-48.31	358.33	-1.96	-50.27
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004961823	0	43	0.0	-43.05	348.16	0.48	-42.57
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004961824	0	41	0.0	-69.78	340.15	-2.58	-72.36
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961825	0	40	0.0	-53.84	341.02	0.51	-53.33
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004961826	0	43	0.0	-67.11	343.53	0.69	-66.42
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004961827	1	45	0.0	-43.74	351.96	-0.01	-43.75
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004961828	0	43	0.0	-69.01	346.48	-0.33	-69.34
CCOCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004961831	1	36	0.0	-83.59	321.23	-2.35	-85.94
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004961832	0	40	0.0	-61.84	328.65	-1.05	-62.89
CCOCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004961834	0	38	0.0	-69.03	323.41	-0.84	-69.87
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004961837	0	45	0.0	-44.31	358.88	-0.03	-44.34
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004961838	0	41	0.0	-49.82	332.21	-0.78	-50.60
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004961839	0	37	0.0	-70.22	325.48	-3.46	-73.68
CCOCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004961839	1	37	0.0	-86.21	325.38	-3.46	-89.67
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004961840	0	43	0.0	-39.09	343.83	0.99	-38.10
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004961842	0	42	0.0	-42.70	337.05	-0.64	-43.34
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004961843	0	42	0.0	-42.69	337.05	-0.63	-43.32
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004961844	0	43	0.0	-39.06	343.82	0.99	-38.07
CCOCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004961845	0	41	0.0	-49.73	339.42	0.23	-49.50
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004961846	0	45	0.0	-44.33	358.92	-0.02	-44.35
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004961847	0	43	0.0	-67.08	343.54	0.70	-66.38
CCOCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004961849	0	41	0.0	-68.25	336.70	0.52	-67.73
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004961850	0	41	0.0	-45.52	326.82	-2.65	-48.17
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004961851	0	39	0.0	-42.83	320.40	-1.15	-43.98
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004961852	0	39	0.0	-42.83	320.40	-1.15	-43.98
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004961853	0	40	0.0	-51.94	328.05	-1.02	-52.96
CCOCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004961854	0	39	0.0	-75.18	329.36	-3.16	-78.34
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961858	1	39	0.0	-46.10	324.30	-1.22	-47.32
CCOCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004961859	0	43	0.0	-55.37	341.91	0.32	-55.05
CCOCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004961860	0	39	0.0	-68.94	324.39	-1.37	-70.31
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004961861	0	40	0.0	-50.39	328.11	-0.54	-50.93
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004961862	0	34	0.0	-64.30	295.14	-2.02	-66.32
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004961863	0	41	0.0	-58.83	333.87	-0.68	-59.51
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004961864	0	41	0.0	-72.24	333.07	0.40	-71.84
CCOCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004961865	0	41	0.0	-70.08	339.23	-2.59	-72.67
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004961866	0	41	0.0	-70.46	332.02	0.72	-69.74
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004961867	0	40	0.0	-68.49	329.72	-1.06	-69.55
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004961868	0	41	0.0	-69.65	340.14	-0.16	-69.81
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004961869	0	43	0.0	-55.48	343.11	0.35	-55.13
CCOCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004961870	0	43	0.0	-67.61	347.91	-0.43	-68.04
CCOCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004961871	0	41	0.0	-57.07	333.14	0.34	-56.73
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004961872	0	41	0.0	-56.84	337.73	0.41	-56.43
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004961873	0	40	0.0	-76.90	334.81	-0.84	-77.74
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004961874	0	40	0.0	-70.34	337.63	-0.77	-71.11
CCOCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004961875	0	38	0.0	-77.53	322.16	-0.82	-78.35
CCOCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004961876	0	38	0.0	-59.31	317.37	-0.14	-59.45
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004961877	1	41	0.0	-40.95	334.32	-1.15	-42.10
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004961878	0	41	0.0	-42.47	329.72	0.51	-41.96
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004961879	0	40	0.0	-59.53	328.35	-0.06	-59.59
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])S1	REAL250004961880	1	29	0.0	-45.70	282.80	-1.38	-47.08
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL250004961882	0	29	0.0	-43.01	283.81	-0.08	-43.09
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])S1	REAL250004961883	1	29	0.0	-45.65	281.64	-1.42	-47.07
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])S1	REAL250004961884	1	29	0.0	-46.25	282.03	-1.49	-47.74
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961885	1	29	0.0	-42.44	278.04	-2.64	-45.08
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961887	0	29	0.0	-39.63	278.67	-1.28	-40.91
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961888	1	29	0.0	-42.26	277.65	-2.57	-44.83
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961889	1	29	0.0	-42.62	277.79	-2.67	-45.29
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004961890	1	42	0.0	-48.06	347.02	-2.41	-50.47
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004961891	1	42	0.0	-49.44	345.48	-2.15	-51.59
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961892	0	42	0.0	-45.86	347.16	-2.07	-47.93
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004961893	0	40	0.0	-43.67	332.44	-1.43	-45.10
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961894	0	42	0.0	-45.82	347.18	-2.08	-47.90
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004961895	0	38	0.0	-52.18	322.75	-1.98	-54.16
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961896	1	40	0.0	-49.35	342.40	-2.35	-51.70
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004961897	0	40	0.0	-59.56	328.09	-1.89	-61.45
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004961898	0	39	0.0	-71.11	324.95	-3.05	-74.16
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004961899	0	37	0.0	-52.25	319.70	-3.19	-55.44
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004961900	0	39	0.0	-44.93	319.96	-3.00	-47.93
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004961901	0	38	0.0	-81.94	327.39	-2.63	-84.57
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004961902	0	40	0.0	-49.01	333.94	-2.18	-51.19
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)C1	REAL250004961903	0	40	0.0	-63.00	337.15	-1.47	-64.47
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961904	0	40	0.0	-72.53	337.46	-3.72	-76.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004961905	0	40	0.0	-62.54	338.33	-2.47	-65.01
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004961906	0	40	0.0	-73.97	337.31	-2.46	-76.43
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004961907	0	40	0.0	-43.63	328.25	-2.45	-46.08
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004961908	0	37	0.0	-60.81	316.45	-3.08	-63.89
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004961909	0	38	0.0	-47.87	318.24	-1.86	-49.73
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004961910	0	38	0.0	-50.81	319.34	-3.32	-54.13
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004961911	0	38	0.0	-47.90	316.80	-1.94	-49.84
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004961912	0	37	0.0	-45.35	312.92	-2.23	-47.58
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004961913	0	40	0.0	-68.74	331.17	-1.66	-70.40
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004961916	0	36	0.0	-69.34	311.58	-3.67	-73.01
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004961917	0	40	0.0	-63.96	330.73	-1.69	-65.65
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004961918	1	33	0.0	-49.49	289.25	-4.42	-53.91
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004961919	1	39	0.0	-48.30	324.20	-2.74	-51.04
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004961920	1	42	0.0	-47.98	346.72	-2.41	-50.39
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004961921	0	39	0.0	-74.53	333.07	-2.88	-77.41
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961923	1	36	0.0	-48.24	308.09	-3.68	-51.92
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961926	0	33	0.0	-46.86	290.24	-3.14	-50.00
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004961928	1	40	0.0	-55.08	331.98	-2.60	-57.68
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004961929	0	42	0.0	-76.67	354.55	-2.09	-78.76
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961931	0	36	0.0	-58.86	311.82	-2.59	-61.45
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004961932	0	38	0.0	-46.10	322.29	-1.61	-47.71
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004961933	1	40	0.0	-52.72	332.65	-2.12	-54.84
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004961934	0	36	0.0	-46.72	307.21	-3.63	-50.35
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961935	1	42	0.0	-51.25	344.73	-2.29	-53.54
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004961936	0	37	0.0	-58.06	312.32	-2.46	-60.52
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004961937	0	37	0.0	-69.59	327.18	-6.59	-76.18
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004961938	0	40	0.0	-45.23	343.62	-0.74	-45.97
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004961939	0	40	0.0	-55.41	343.49	-1.02	-56.43
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004961940	0	39	0.0	-43.42	329.11	-1.78	-45.20
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004961941	0	42	0.0	-55.59	350.65	-1.20	-56.79
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004961942	0	37	0.0	-43.29	321.63	-1.57	-44.86
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004961943	1	33	0.0	-49.79	289.62	-4.48	-54.27
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004961944	0	40	0.0	-43.94	331.14	-1.39	-45.33
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961945	0	36	0.0	-45.64	306.84	-2.60	-48.24
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004961946	1	39	0.0	-48.34	324.18	-2.73	-51.07
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004961947	0	37	0.0	-45.51	312.25	-2.25	-47.76
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004961948	0	40	0.0	-43.93	331.14	-1.40	-45.33
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004961949	1	33	0.0	-49.42	288.96	-4.40	-53.82
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004961950	1	39	0.0	-48.36	324.18	-2.73	-51.09
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961951	1	42	0.0	-48.51	342.19	-2.09	-50.60
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004961952	0	38	0.0	-73.45	325.07	-1.62	-75.07
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004961953	0	40	0.0	-43.22	332.69	-1.36	-44.58
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004961954	0	38	0.0	-67.05	322.92	-2.96	-70.01
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961955	0	36	0.0	-45.31	311.95	-2.29	-47.60
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004961956	0	37	0.0	-69.14	316.45	-3.26	-72.40
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961957	1	39	0.0	-48.60	329.57	-2.91	-51.51
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004961958	1	35	0.0	-44.87	314.03	-2.43	-47.30
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961959	1	40	0.0	-50.75	341.76	-4.62	-55.37
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961960	0	36	0.0	-45.66	306.85	-2.61	-48.27
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961961	1	42	0.0	-48.50	351.09	-2.13	-50.63
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004961962	0	36	0.0	-64.57	307.17	-3.77	-68.34
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004961963	0	40	0.0	-59.02	331.40	-1.94	-60.96
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004961964	0	36	0.0	-46.66	307.21	-3.63	-50.29
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004961965	0	36	0.0	-46.71	307.21	-3.63	-50.34
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004961966	0	42	0.0	-45.62	342.32	-2.33	-47.95
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004961967	1	37	0.0	-54.17	313.51	-3.12	-57.29
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004961969	0	40	0.0	-50.13	330.87	-1.48	-51.61
CC(=O)NCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004961971	0	37	0.0	-65.75	323.88	-4.11	-69.86
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004961972	0	42	0.0	-66.04	345.64	-2.48	-68.52
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004961973	0	39	0.0	-67.89	329.53	-2.93	-70.82
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004961974	0	39	0.0	-62.71	322.14	-3.38	-66.09
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004961975	0	37	0.0	-60.41	319.07	-2.40	-62.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961976	1	36	0.0	-48.18	307.78	-3.67	-51.85
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004961977	0	40	0.0	-44.72	332.96	-1.88	-46.60
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004961979	0	42	0.0	-71.72	336.50	-2.53	-74.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004961980	0	37	0.0	-57.98	314.81	-2.73	-60.71
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961981	0	37	0.0	-66.01	322.49	-4.36	-70.37
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961982	0	35	0.0	-47.33	317.68	-1.79	-49.12
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004961983	0	42	0.0	-44.59	350.93	-0.84	-45.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)CCC1	REAL250004961984	0	40	0.0	-51.62	329.68	-1.41	-53.03
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961985	0	39	0.0	-43.94	328.81	-1.78	-45.72
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961986	0	42	0.0	-43.57	350.31	-1.00	-44.57
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004961987	0	40	0.0	-41.94	338.79	-1.05	-42.99
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004961988	0	40	0.0	-67.56	332.57	-1.66	-69.22
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004961989	0	38	0.0	-67.07	322.92	-2.96	-70.03
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004961990	0	40	0.0	-47.44	330.52	-2.58	-50.02
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004961991	1	40	0.0	-48.31	339.22	-2.11	-50.42
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004961992	0	38	0.0	-67.19	323.21	-2.96	-70.15
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004961993	1	40	0.0	-49.18	335.99	-2.33	-51.51
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961994	0	39	0.0	-59.49	329.20	-1.90	-61.39
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961995	0	39	0.0	-44.62	324.46	-1.84	-46.46
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004961996	0	37	0.0	-69.08	316.45	-3.25	-72.33
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004961997	0	39	0.0	-65.53	323.74	-3.15	-68.68
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961998	0	42	0.0	-69.48	354.82	-1.00	-70.48
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004961999	1	35	0.0	-43.86	314.24	-2.39	-46.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004962000	0	40	0.0	-47.28	327.78	-1.61	-48.89
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004962002	0	38	0.0	-43.96	319.34	-5.07	-49.03
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962003	0	40	0.0	-44.51	340.13	-4.52	-49.03
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004962004	1	37	0.0	-48.50	318.76	-2.78	-51.28
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004962005	0	39	0.0	-70.83	328.74	-3.15	-73.98
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962006	0	36	0.0	-45.69	307.15	-2.62	-48.31
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)CC1	REAL250004962007	0	37	0.0	-52.40	319.75	-2.12	-54.52
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962008	1	42	0.0	-48.57	351.07	-2.12	-50.69
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004962010	0	40	0.0	-70.36	332.80	-2.67	-73.03
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004962011	0	35	0.0	-68.95	306.98	-2.51	-71.46
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004962012	0	38	0.0	-68.31	322.18	-1.63	-69.94
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962013	1	37	0.0	-46.02	322.41	-3.16	-49.18
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004962016	0	40	0.0	-60.89	331.18	-1.71	-62.60
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004962017	0	37	0.0	-77.66	334.61	-3.09	-80.75
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004962018	0	40	0.0	-44.71	332.96	-1.88	-46.59
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004962019	0	40	0.0	-44.74	333.46	-1.90	-46.64
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004962020	1	42	0.0	-51.45	337.48	-2.53	-53.98
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004962021	0	40	0.0	-70.62	344.83	-4.28	-74.90
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004962022	0	40	0.0	-69.88	340.51	-2.46	-72.34
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004962023	0	40	0.0	-72.76	337.22	-2.55	-75.31
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004962024	0	40	0.0	-56.68	332.38	-2.72	-59.40
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962025	0	42	0.0	-66.81	347.98	-2.12	-68.93
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004962026	0	40	0.0	-66.95	338.48	-2.23	-69.18
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962027	0	39	0.0	-56.57	333.48	-1.73	-58.30
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004962029	1	38	0.0	-53.58	324.04	-2.67	-56.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004962030	0	36	0.0	-69.82	318.04	-3.63	-73.45
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962031	0	40	0.0	-55.99	346.00	-1.17	-57.16
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004962033	0	40	0.0	-63.83	333.93	-2.74	-66.57
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004962034	0	38	0.0	-71.08	328.68	-2.52	-73.60
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004962038	0	42	0.0	-45.56	342.03	-2.32	-47.88
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004962039	0	42	0.0	-45.64	342.31	-2.32	-47.96
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962041	0	39	0.0	-45.72	325.66	-2.83	-48.55
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962042	0	39	0.0	-45.65	325.37	-2.83	-48.48
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004962043	0	40	0.0	-54.62	333.31	-2.71	-57.33
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962046	1	39	0.0	-48.60	329.59	-2.91	-51.51
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004962047	0	39	0.0	-70.95	329.37	-3.05	-74.00
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004962048	0	40	0.0	-51.67	333.38	-2.22	-53.89
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004962049	0	34	0.0	-66.32	300.12	-3.70	-70.02
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004962050	0	40	0.0	-70.51	334.99	-2.74	-73.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004962051	0	38	0.0	-78.90	327.43	-2.50	-81.40
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004962052	0	38	0.0	-61.53	322.35	-1.82	-63.35
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004962053	0	40	0.0	-60.92	333.63	-1.75	-62.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)O1	REAL250004962054	1	36	0.0	-47.46	305.60	-0.94	-48.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)O1	REAL250004962055	1	36	0.0	-49.03	304.64	-0.67	-49.70
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962056	0	36	0.0	-45.05	306.05	-0.55	-45.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)O1	REAL250004962057	0	34	0.0	-43.35	291.58	0.03	-43.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962058	0	36	0.0	-45.67	306.04	-0.55	-46.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)O1	REAL250004962059	0	38	0.0	-72.02	317.08	-0.06	-72.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)O1	REAL250004962060	0	37	0.0	-41.53	307.97	0.83	-40.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)O1	REAL250004962061	0	35	0.0	-73.27	302.39	-0.46	-73.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCCC1	REAL250004962062	0	37	0.0	-48.99	306.45	0.68	-48.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)O1	REAL250004962063	0	35	0.0	-47.50	295.29	0.42	-47.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)O1	REAL250004962065	0	32	0.0	-49.30	281.56	-0.50	-49.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)O1	REAL250004962066	0	35	0.0	-46.53	296.28	0.14	-46.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)O1	REAL250004962067	0	38	0.0	-68.08	313.45	1.03	-67.05
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962068	1	34	0.0	-48.43	301.26	-0.87	-49.30
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962069	0	39	0.0	-45.16	327.54	0.23	-44.93
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962070	0	39	0.0	-45.81	327.54	0.23	-45.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)O1	REAL250004962071	0	37	0.0	-61.97	314.36	0.80	-61.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)O1	REAL250004962072	0	34	0.0	-59.28	287.25	-0.39	-59.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)O1	REAL250004962073	0	35	0.0	-74.00	296.26	0.64	-73.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])O1	REAL250004962074	0	33	0.0	-70.41	284.11	-1.53	-71.94
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962075	0	39	0.0	-69.93	314.49	-0.76	-70.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)O1	REAL250004962076	0	37	0.0	-61.49	307.08	-0.02	-61.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)O1	REAL250004962077	1	37	0.0	-59.26	330.82	-0.13	-59.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)O1	REAL250004962078	0	31	0.0	-51.58	278.58	-1.70	-53.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])O1	REAL250004962079	0	33	0.0	-44.33	279.11	-1.50	-45.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)O1	REAL250004962080	0	32	0.0	-80.14	286.25	-1.16	-81.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)O1	REAL250004962081	0	34	0.0	-49.01	293.17	-0.73	-49.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])O1	REAL250004962082	0	39	0.0	-46.06	310.76	0.13	-45.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)O1	REAL250004962083	1	34	0.0	-54.06	309.28	-0.91	-54.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)O1	REAL250004962084	0	37	0.0	-69.98	306.92	-0.51	-70.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)O1	REAL250004962085	0	38	0.0	-71.15	319.92	1.05	-70.10
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC[NH2+]1	REAL250004962086	0	37	0.0	-46.90	305.92	0.95	-45.95
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C1	REAL250004962087	0	34	0.0	-62.52	296.31	0.00	-62.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)O1	REAL250004962088	0	31	0.0	-78.99	291.19	-1.81	-80.80
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962090	0	34	0.0	-71.76	296.65	-2.14	-73.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)O1	REAL250004962091	0	34	0.0	-63.18	297.12	-0.89	-64.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)O1	REAL250004962092	0	35	0.0	-84.38	307.35	-0.44	-84.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)O1	REAL250004962093	1	38	0.0	-53.22	317.60	0.16	-53.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)O1	REAL250004962094	0	36	0.0	-82.57	318.80	1.19	-81.38
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962095	0	37	0.0	-59.38	307.74	0.54	-58.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)O1	REAL250004962096	0	34	0.0	-72.73	296.47	-0.99	-73.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)O1	REAL250004962097	0	34	0.0	-64.10	294.99	-0.20	-64.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])O1	REAL250004962098	0	35	0.0	-56.52	304.37	-2.77	-59.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])O1	REAL250004962100	0	34	0.0	-42.64	287.14	-0.94	-43.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)O1	REAL250004962101	0	37	0.0	-70.85	310.63	-0.54	-71.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])O1	REAL250004962102	0	37	0.0	-50.95	299.75	-0.47	-51.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)O1	REAL250004962103	0	37	0.0	-61.12	304.10	-0.72	-61.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])O1	REAL250004962104	0	37	0.0	-71.09	311.41	-0.41	-71.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)O1	REAL250004962105	0	37	0.0	-65.37	311.01	0.53	-64.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])O1	REAL250004962106	0	31	0.0	-60.42	275.32	-1.54	-61.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)O1	REAL250004962107	0	36	0.0	-61.56	301.99	0.56	-61.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)O1	REAL250004962108	0	38	0.0	-40.13	323.14	1.40	-38.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)O1	REAL250004962109	0	38	0.0	-46.02	314.49	0.65	-45.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])O1	REAL250004962110	0	35	0.0	-64.63	297.78	-1.46	-66.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)O1	REAL250004962111	0	32	0.0	-47.45	277.13	-0.32	-47.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)O1	REAL250004962112	0	38	0.0	-73.76	324.85	1.17	-72.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])O1	REAL250004962113	0	32	0.0	-47.78	278.19	-1.72	-49.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C[NH3+])O2)O1	REAL250004962115	0	34	0.0	-81.76	308.78	-1.13	-82.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)O1	REAL250004962116	0	34	0.0	-49.48	303.00	-1.69	-51.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)O1	REAL250004962117	0	37	0.0	-55.86	324.03	1.30	-54.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)O1	REAL250004962118	0	38	0.0	-60.80	321.47	1.12	-59.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)O1	REAL250004962119	1	30	0.0	-60.54	281.79	-5.33	-65.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)O1	REAL250004962120	0	31	0.0	-61.88	286.78	-1.42	-63.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)O1	REAL250004962121	0	38	0.0	-60.63	311.73	0.77	-59.86
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962122	0	38	0.0	-56.45	325.77	1.04	-55.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)O1	REAL250004962123	0	32	0.0	-44.12	273.98	-0.22	-44.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)O1	REAL250004962124	0	37	0.0	-56.27	311.55	0.40	-55.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)O1	REAL250004962125	0	35	0.0	-37.26	287.53	1.05	-36.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)O1	REAL250004962126	0	35	0.0	-61.37	290.08	-0.04	-61.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)O1	REAL250004962127	0	35	0.0	-47.20	296.90	0.61	-46.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)O1	REAL250004962128	0	31	0.0	-44.28	271.09	-0.76	-45.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)O1	REAL250004962129	0	34	0.0	-67.77	290.03	-0.18	-67.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)O1	REAL250004962132	0	34	0.0	-88.22	307.94	0.12	-88.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)O1	REAL250004962133	0	34	0.0	-61.41	289.90	-0.20	-61.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)O1	REAL250004962134	1	33	0.0	-47.74	281.75	-1.59	-49.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)O1	REAL250004962135	1	36	0.0	-49.03	304.64	-0.67	-49.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])O1	REAL250004962136	0	33	0.0	-73.45	291.93	-1.39	-74.84
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962139	0	39	0.0	-46.34	318.50	0.88	-45.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])O1	REAL250004962141	0	39	0.0	-77.36	334.93	0.17	-77.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)O1	REAL250004962143	1	34	0.0	-51.41	290.04	-1.07	-52.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)O1	REAL250004962144	0	34	0.0	-79.42	307.95	0.11	-79.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])O1	REAL250004962145	0	36	0.0	-75.23	313.43	-0.61	-75.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)O1	REAL250004962150	0	37	0.0	-65.99	307.68	0.55	-65.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)O1	REAL250004962151	0	32	0.0	-44.92	281.17	-0.12	-45.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)O1	REAL250004962152	1	34	0.0	-48.73	291.51	-0.63	-49.36
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962153	1	36	0.0	-47.51	303.89	-0.83	-48.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)O1	REAL250004962154	0	31	0.0	-60.35	272.15	-0.97	-61.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)O1	REAL250004962155	0	38	0.0	-68.61	316.83	1.19	-67.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])O1	REAL250004962156	0	31	0.0	-68.25	286.35	-5.11	-73.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)O1	REAL250004962157	0	36	0.0	-65.41	303.43	-2.29	-67.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)O1	REAL250004962158	0	34	0.0	-44.32	302.48	0.76	-43.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)O1	REAL250004962159	0	37	0.0	-63.18	304.10	-0.69	-63.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)O1	REAL250004962160	0	34	0.0	-54.63	302.35	0.47	-54.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)O1	REAL250004962162	0	33	0.0	-42.33	287.97	-0.29	-42.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)O1	REAL250004962163	0	36	0.0	-54.71	309.53	0.28	-54.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)O1	REAL250004962164	0	31	0.0	-42.22	280.79	-0.08	-42.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)O1	REAL250004962165	0	34	0.0	-43.05	290.00	0.08	-42.97
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962166	1	34	0.0	-51.26	311.69	-0.96	-52.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)O1	REAL250004962167	1	33	0.0	-47.99	283.06	-1.26	-49.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)O1	REAL250004962168	0	31	0.0	-45.11	272.28	-0.82	-45.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)O1	REAL250004962170	0	34	0.0	-42.85	290.02	0.07	-42.78
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962171	1	34	0.0	-50.65	311.68	-0.96	-51.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)O1	REAL250004962172	1	33	0.0	-47.75	281.77	-1.59	-49.34
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962173	1	36	0.0	-47.70	301.07	-0.62	-48.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)O1	REAL250004962174	0	32	0.0	-71.99	283.77	-0.15	-72.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)O1	REAL250004962175	0	34	0.0	-42.84	291.18	0.09	-42.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)O1	REAL250004962176	0	32	0.0	-64.86	282.09	-1.37	-66.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)O1	REAL250004962177	0	31	0.0	-68.12	275.24	-1.77	-69.89
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962178	1	33	0.0	-47.58	288.45	-1.43	-49.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)O1	REAL250004962179	1	29	0.0	-43.84	272.89	-0.95	-44.79
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962180	1	34	0.0	-49.75	300.62	-3.13	-52.88
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962181	1	36	0.0	-47.60	309.95	-0.65	-48.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)O1	REAL250004962183	0	37	0.0	-53.58	307.62	0.53	-53.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)O1	REAL250004962184	0	37	0.0	-56.32	303.75	0.23	-56.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)O1	REAL250004962185	0	37	0.0	-47.98	303.72	0.45	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)O1	REAL250004962186	0	34	0.0	-58.86	290.56	-0.47	-59.33
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC[NH2+]C1	REAL250004962187	0	37	0.0	-53.18	305.14	0.81	-52.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)O1	REAL250004962189	0	37	0.0	-78.76	310.64	-0.53	-79.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)O1	REAL250004962190	0	37	0.0	-61.91	304.10	-0.69	-62.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)O1	REAL250004962191	0	36	0.0	-44.07	298.28	-0.69	-44.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)O1	REAL250004962193	1	31	0.0	-50.88	272.64	-1.62	-52.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)O1	REAL250004962194	1	32	0.0	-42.68	281.16	-2.32	-45.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)O1	REAL250004962195	0	34	0.0	-46.58	290.45	-0.19	-46.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)O1	REAL250004962196	0	35	0.0	-43.70	299.05	-1.57	-45.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)O1	REAL250004962197	1	32	0.0	-42.70	281.17	-2.32	-45.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])O1	REAL250004962199	0	31	0.0	-64.44	282.74	-2.50	-66.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])O1	REAL250004962200	0	36	0.0	-65.07	304.53	-1.22	-66.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])O1	REAL250004962201	0	33	0.0	-66.55	288.40	-1.45	-68.00
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC[NH2+]1	REAL250004962202	0	38	0.0	-44.63	319.84	1.60	-43.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)O1	REAL250004962203	0	37	0.0	-41.71	301.68	0.59	-41.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])O1	REAL250004962204	0	33	0.0	-44.13	281.36	-1.48	-45.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)O1	REAL250004962206	0	31	0.0	-81.25	290.88	-1.80	-83.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)O1	REAL250004962207	0	35	0.0	-46.72	296.56	-0.01	-46.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)O1	REAL250004962208	0	31	0.0	-58.41	277.24	-0.93	-59.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)O1	REAL250004962209	0	36	0.0	-62.00	302.98	-2.60	-64.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)O1	REAL250004962210	0	34	0.0	-44.47	291.84	-0.37	-44.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)O1	REAL250004962213	0	35	0.0	-62.34	301.95	0.18	-62.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])O1	REAL250004962215	0	36	0.0	-71.33	295.38	-0.97	-72.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)O1	REAL250004962216	0	35	0.0	-67.84	301.09	0.47	-67.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)O1	REAL250004962217	0	31	0.0	-57.40	273.69	-1.24	-58.64
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962218	0	31	0.0	-63.99	281.32	-2.76	-66.75
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962219	0	29	0.0	-46.07	276.55	-0.30	-46.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)O1	REAL250004962220	0	38	0.0	-48.27	318.35	2.15	-46.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)O1	REAL250004962221	0	32	0.0	-70.53	298.28	-2.69	-73.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)O1	REAL250004962225	0	38	0.0	-63.06	321.81	-1.24	-64.30
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962226	1	39	0.0	-49.21	322.65	-0.03	-49.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)O1	REAL250004962227	0	36	0.0	-43.69	310.09	0.64	-43.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC1	REAL250004962228	0	34	0.0	-48.42	288.62	0.04	-48.38
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962229	0	33	0.0	-42.95	287.68	-0.30	-43.25
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962230	0	36	0.0	-42.66	309.18	0.47	-42.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)O1	REAL250004962231	0	34	0.0	-40.83	297.67	0.41	-40.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)O1	REAL250004962232	0	35	0.0	-71.78	301.96	-0.84	-72.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)O1	REAL250004962233	0	37	0.0	-46.66	300.14	0.63	-46.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)O1	REAL250004962234	0	33	0.0	-87.83	307.50	-3.51	-91.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)O1	REAL250004962235	0	34	0.0	-66.75	291.45	-0.15	-66.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)O1	REAL250004962236	0	32	0.0	-64.81	282.08	-1.37	-66.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)O1	REAL250004962238	0	34	0.0	-47.24	290.90	-1.00	-48.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)O1	REAL250004962239	0	35	0.0	-48.62	296.08	-1.72	-50.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)O1	REAL250004962240	1	34	0.0	-47.40	298.38	-0.64	-48.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)O1	REAL250004962241	0	37	0.0	-67.80	313.87	0.59	-67.21
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962243	1	37	0.0	-47.38	322.76	-0.08	-47.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)O1	REAL250004962244	0	32	0.0	-64.22	282.09	-1.37	-65.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)O1	REAL250004962245	0	39	0.0	-44.06	314.59	-0.31	-44.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)O1	REAL250004962246	0	37	0.0	-53.03	303.26	0.25	-52.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)O1	REAL250004962247	1	34	0.0	-48.41	294.85	-0.87	-49.28
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962248	0	33	0.0	-59.02	288.07	-0.41	-59.43
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962250	0	33	0.0	-43.55	283.25	-0.34	-43.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)O1	REAL250004962251	0	31	0.0	-67.46	274.68	-1.80	-69.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)O1	REAL250004962252	0	37	0.0	-48.23	302.76	0.61	-47.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])O1	REAL250004962253	0	33	0.0	-65.29	282.61	-1.67	-66.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])O1	REAL250004962255	0	34	0.0	-47.75	299.38	0.22	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)O1	REAL250004962256	0	37	0.0	-71.13	301.27	0.28	-70.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)O1	REAL250004962257	0	37	0.0	-43.31	311.33	0.61	-42.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)O1	REAL250004962258	0	37	0.0	-57.57	301.03	0.35	-57.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)O1	REAL250004962259	0	33	0.0	-70.76	303.28	-1.73	-72.49
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962260	0	36	0.0	-68.35	313.67	0.49	-67.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)O1	REAL250004962263	1	39	0.0	-47.83	327.51	-0.13	-47.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])O1	REAL250004962264	0	37	0.0	-58.84	306.71	-0.66	-59.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)O1	REAL250004962265	0	38	0.0	-64.14	306.54	0.68	-63.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)O1	REAL250004962266	0	39	0.0	-44.02	314.59	-0.31	-44.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)O1	REAL250004962267	1	29	0.0	-43.55	272.88	-0.92	-44.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)O1	REAL250004962268	0	34	0.0	-45.36	292.62	-0.23	-45.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)O1	REAL250004962270	1	37	0.0	-52.15	309.55	-0.51	-52.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)O1	REAL250004962271	1	35	0.0	-55.46	294.78	-2.59	-58.05
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962272	0	39	0.0	-45.46	319.20	-0.17	-45.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])O1	REAL250004962274	0	32	0.0	-42.95	278.13	-3.54	-46.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)O1	REAL250004962275	1	33	0.0	-60.67	289.93	-1.85	-62.52
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962276	0	34	0.0	-44.31	298.99	-2.99	-47.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)O1	REAL250004962277	0	35	0.0	-60.59	298.77	0.56	-60.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)O1	REAL250004962278	1	31	0.0	-48.28	277.64	-1.31	-49.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)O1	REAL250004962279	1	37	0.0	-52.11	304.99	-0.49	-52.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)O1	REAL250004962280	0	37	0.0	-61.58	306.38	-0.01	-61.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)O1	REAL250004962281	0	33	0.0	-46.00	298.77	-3.25	-49.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)O1	REAL250004962282	0	33	0.0	-78.59	302.97	-1.71	-80.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)O1	REAL250004962284	0	35	0.0	-75.13	302.72	-1.70	-76.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])O1	REAL250004962285	0	33	0.0	-70.27	287.60	-1.67	-71.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)O1	REAL250004962286	0	38	0.0	-64.18	315.75	0.60	-63.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)O1	REAL250004962287	0	37	0.0	-61.39	314.34	0.87	-60.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004962288	0	31	0.0	-49.35	276.72	-0.21	-49.56
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962289	1	36	0.0	-48.01	309.95	-0.65	-48.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)O1	REAL250004962291	1	35	0.0	-50.78	299.93	-4.46	-55.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)O1	REAL250004962293	0	33	0.0	-45.41	287.17	-2.24	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004962294	0	34	0.0	-69.64	291.66	-1.18	-70.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)O1	REAL250004962295	0	29	0.0	-66.90	266.16	-1.07	-67.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)O1	REAL250004962297	0	32	0.0	-65.48	281.33	-0.14	-65.62
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962298	1	31	0.0	-44.82	281.26	-1.67	-46.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])O1	REAL250004962300	0	38	0.0	-69.08	309.19	-0.29	-69.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)O1	REAL250004962302	0	34	0.0	-62.03	289.90	-0.20	-62.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)O1	REAL250004962303	0	35	0.0	-70.45	307.49	-0.44	-70.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)O1	REAL250004962304	0	38	0.0	-62.81	320.33	1.07	-61.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)O1	REAL250004962305	0	38	0.0	-45.53	307.39	0.69	-44.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)O1	REAL250004962306	0	31	0.0	-56.03	287.28	-1.86	-57.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)O1	REAL250004962307	0	38	0.0	-42.45	314.15	1.05	-41.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)O1	REAL250004962308	0	37	0.0	-48.73	304.56	0.36	-48.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)O1	REAL250004962309	0	38	0.0	-42.16	323.32	1.37	-40.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)O1	REAL250004962312	0	37	0.0	-46.70	300.16	0.63	-46.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)O1	REAL250004962313	0	37	0.0	-62.30	310.74	0.40	-61.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])O1	REAL250004962314	0	31	0.0	-76.16	293.46	-1.60	-77.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)O1	REAL250004962315	0	34	0.0	-44.45	291.84	-0.37	-44.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)O1	REAL250004962316	0	34	0.0	-44.07	296.02	-0.57	-44.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)O1	REAL250004962317	0	34	0.0	-44.39	298.06	0.21	-44.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)O1	REAL250004962318	0	37	0.0	-48.71	304.71	0.47	-48.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)O1	REAL250004962319	0	31	0.0	-53.65	285.62	-1.93	-55.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)O1	REAL250004962320	0	37	0.0	-42.63	311.32	0.59	-42.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)[NH3+])O1	REAL250004962321	0	33	0.0	-54.11	303.16	-1.98	-56.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)O1	REAL250004962322	1	36	0.0	-47.83	296.62	-1.01	-48.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)O1	REAL250004962323	0	38	0.0	-43.50	319.01	0.97	-42.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)O1	REAL250004962324	0	34	0.0	-48.51	295.08	-0.38	-48.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)O1	REAL250004962325	0	37	0.0	-48.52	303.80	0.41	-48.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])O1	REAL250004962326	0	34	0.0	-68.98	303.69	-2.79	-71.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)O1	REAL250004962327	0	35	0.0	-45.94	299.90	0.65	-45.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)O1	REAL250004962328	0	38	0.0	-47.46	309.41	0.73	-46.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)O1	REAL250004962330	0	35	0.0	-70.24	307.42	-0.39	-70.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])O1	REAL250004962331	0	34	0.0	-68.09	299.37	-0.97	-69.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)O1	REAL250004962332	0	37	0.0	-74.19	318.29	-0.21	-74.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)O1	REAL250004962333	0	34	0.0	-72.13	296.07	-1.06	-73.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)O1	REAL250004962334	0	34	0.0	-57.05	290.71	-1.19	-58.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)O1	REAL250004962336	0	38	0.0	-62.04	328.31	0.17	-61.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)O1	REAL250004962337	0	37	0.0	-40.50	311.00	0.77	-39.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)O1	REAL250004962338	0	38	0.0	-41.15	306.31	0.58	-40.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)O1	REAL250004962339	0	38	0.0	-68.16	313.66	1.08	-67.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)O1	REAL250004962340	0	38	0.0	-64.42	312.91	0.78	-63.64
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962341	0	36	0.0	-65.47	306.85	-0.64	-66.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)O1	REAL250004962342	0	34	0.0	-65.38	297.34	-0.74	-66.12
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962343	0	33	0.0	-55.75	292.36	-0.25	-56.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)O1	REAL250004962344	1	38	0.0	-49.78	313.57	0.02	-49.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)O1	REAL250004962345	0	37	0.0	-70.85	310.63	-0.54	-71.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)O1	REAL250004962347	0	37	0.0	-58.33	309.54	0.29	-58.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)O1	REAL250004962348	0	37	0.0	-44.16	312.29	0.25	-43.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)O1	REAL250004962349	0	37	0.0	-43.38	312.42	0.35	-43.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)O1	REAL250004962350	0	35	0.0	-51.13	300.17	-2.41	-53.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)O1	REAL250004962351	1	32	0.0	-50.39	282.77	-1.17	-51.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])O1	REAL250004962352	0	30	0.0	-68.00	276.90	-2.14	-70.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)O1	REAL250004962353	0	39	0.0	-59.41	319.62	0.17	-59.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)O1	REAL250004962354	1	37	0.0	-52.38	304.49	-0.07	-52.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)O1	REAL250004962356	0	38	0.0	-47.04	315.08	0.83	-46.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)O1	REAL250004962357	0	37	0.0	-69.66	310.92	-0.67	-70.33
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962358	1	37	0.0	-49.77	322.47	-2.17	-51.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)O1	REAL250004962359	0	37	0.0	-43.74	312.43	0.32	-43.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)O1	REAL250004962360	0	35	0.0	-68.91	304.23	-2.76	-71.67
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962361	0	34	0.0	-55.35	305.16	0.31	-55.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)O1	REAL250004962362	0	37	0.0	-68.31	307.68	0.53	-67.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)O1	REAL250004962363	1	39	0.0	-45.84	316.74	-0.21	-46.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)O1	REAL250004962364	0	37	0.0	-70.61	310.62	-0.54	-71.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)O1	REAL250004962367	0	33	0.0	-85.80	303.88	-1.80	-87.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)O1	REAL250004962368	1	30	0.0	-85.41	285.37	-2.57	-87.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])O1	REAL250004962369	0	34	0.0	-63.69	293.18	-1.22	-64.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)O1	REAL250004962370	0	38	0.0	-58.91	313.03	1.17	-57.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])O1	REAL250004962371	0	38	0.0	-45.73	302.46	0.17	-45.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)O1	REAL250004962372	0	38	0.0	-46.27	317.52	1.79	-44.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)O1	REAL250004962374	0	32	0.0	-69.66	287.58	-1.07	-70.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)O1	REAL250004962375	1	35	0.0	-57.90	305.78	-0.29	-58.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)O1	REAL250004962377	0	39	0.0	-47.12	323.02	-0.19	-47.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)O1	REAL250004962378	0	35	0.0	-50.54	296.37	-0.82	-51.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)O1	REAL250004962379	0	31	0.0	-70.72	289.62	-3.69	-74.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)O1	REAL250004962379	1	31	0.0	-87.67	289.52	-3.67	-91.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)O1	REAL250004962380	0	37	0.0	-40.89	307.98	0.83	-40.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)O1	REAL250004962381	0	38	0.0	-70.61	313.79	0.66	-69.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)O1	REAL250004962383	0	36	0.0	-45.42	301.19	-0.80	-46.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)O1	REAL250004962384	0	36	0.0	-44.76	301.19	-0.80	-45.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)O1	REAL250004962385	0	37	0.0	-40.91	307.97	0.83	-40.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)O1	REAL250004962386	0	35	0.0	-47.43	303.53	-0.07	-47.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)O1	REAL250004962387	0	39	0.0	-45.05	323.18	-0.04	-45.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)O1	REAL250004962388	0	37	0.0	-68.49	307.69	0.54	-67.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)O1	REAL250004962390	0	35	0.0	-67.64	300.52	0.34	-67.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]C2)O1	REAL250004962391	0	38	0.0	-59.81	320.87	0.68	-59.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)O1	REAL250004962392	0	38	0.0	-63.08	317.55	1.63	-61.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])O1	REAL250004962393	0	35	0.0	-48.55	290.97	-2.76	-51.31
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962394	0	33	0.0	-44.92	284.55	-1.31	-46.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962395	0	33	0.0	-45.53	284.54	-1.31	-46.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])O1	REAL250004962396	0	34	0.0	-56.77	291.44	-1.18	-57.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)O1	REAL250004962397	1	38	0.0	-49.38	316.82	0.53	-48.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)O1	REAL250004962398	0	33	0.0	-76.82	293.50	-3.37	-80.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)O1	REAL250004962401	0	38	0.0	-67.23	312.73	0.76	-66.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)O1	REAL250004962403	0	34	0.0	-70.69	307.42	-1.83	-72.52
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962406	1	33	0.0	-48.05	288.44	-1.43	-49.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)O1	REAL250004962407	0	37	0.0	-57.11	306.06	0.18	-56.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])O1	REAL250004962408	0	33	0.0	-71.40	292.78	-1.64	-73.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)O1	REAL250004962409	0	33	0.0	-88.44	306.88	-1.80	-90.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)O1	REAL250004962410	0	34	0.0	-46.99	292.26	-0.73	-47.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)O1	REAL250004962411	0	35	0.0	-60.68	297.95	-0.85	-61.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)O1	REAL250004962412	0	35	0.0	-69.76	297.24	0.19	-69.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)O1	REAL250004962413	0	35	0.0	-71.42	303.65	-2.81	-74.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)O1	REAL250004962414	0	38	0.0	-62.98	311.90	0.10	-62.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)O1	REAL250004962415	0	35	0.0	-71.40	296.17	0.52	-70.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)O1	REAL250004962416	0	38	0.0	-59.49	313.07	0.74	-58.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)O1	REAL250004962417	0	34	0.0	-68.88	294.51	-1.24	-70.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)O1	REAL250004962418	0	35	0.0	-71.88	304.29	-0.32	-72.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)O1	REAL250004962419	1	32	0.0	-72.31	293.90	-0.59	-72.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)O1	REAL250004962420	0	38	0.0	-69.92	319.30	0.10	-69.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)O1	REAL250004962421	0	37	0.0	-56.93	306.81	0.15	-56.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)O1	REAL250004962422	0	37	0.0	-67.51	315.06	-0.60	-68.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)O1	REAL250004962423	0	35	0.0	-50.38	297.21	0.18	-50.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)O1	REAL250004962424	0	38	0.0	-39.84	298.73	1.38	-38.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)O1	REAL250004962425	0	35	0.0	-58.24	301.87	0.22	-58.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)O1	REAL250004962426	0	34	0.0	-77.27	298.64	-1.00	-78.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)O1	REAL250004962427	0	34	0.0	-71.92	301.76	-0.97	-72.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)O1	REAL250004962428	0	32	0.0	-78.00	286.30	-1.04	-79.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)O1	REAL250004962429	0	38	0.0	-55.29	312.06	-0.11	-55.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)O1	REAL250004962430	0	32	0.0	-61.04	281.53	-0.34	-61.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)O1	REAL250004962432	1	35	0.0	-42.63	298.45	-1.36	-43.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)O1	REAL250004962433	0	35	0.0	-43.60	294.01	0.30	-43.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)O1	REAL250004962434	1	38	0.0	-53.17	314.68	0.67	-52.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)O1	REAL250004962435	0	34	0.0	-83.44	312.49	-2.01	-85.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)O1	REAL250004962436	0	34	0.0	-59.34	292.47	-0.28	-59.62
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962437	1	42	0.0	-46.84	327.49	1.34	-45.50
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962438	1	42	0.0	-44.96	328.14	1.09	-43.87
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962439	0	42	0.0	-42.25	329.17	1.47	-40.78
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C1	REAL250004962440	0	40	0.0	-41.42	314.08	2.01	-39.41
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962441	0	42	0.0	-42.26	329.13	1.44	-40.82
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)C1	REAL250004962442	0	43	0.0	-38.77	331.12	2.81	-35.96
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C1	REAL250004962443	0	41	0.0	-74.71	325.72	1.52	-73.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCCC1	REAL250004962444	0	43	0.0	-50.71	327.49	2.66	-48.05
CC1CCC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C1	REAL250004962445	0	41	0.0	-50.49	318.57	2.27	-48.22
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C1	REAL250004962447	0	38	0.0	-50.91	304.15	1.54	-49.37
CC1CCC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C1	REAL250004962448	0	41	0.0	-48.55	319.78	2.13	-46.42
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962449	1	40	0.0	-46.23	324.09	1.20	-45.03
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962450	0	45	0.0	-42.41	350.63	2.22	-40.19
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962451	0	45	0.0	-42.89	350.08	2.22	-40.67
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)C1	REAL250004962452	0	43	0.0	-60.99	337.49	2.86	-58.13
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C1	REAL250004962453	0	40	0.0	-57.54	314.58	1.69	-55.85
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C1	REAL250004962454	0	41	0.0	-75.03	318.98	2.68	-72.35
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962455	0	39	0.0	-69.36	306.95	0.50	-68.86
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962456	0	45	0.0	-51.49	337.12	1.26	-50.23
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)C1	REAL250004962457	0	43	0.0	-52.75	329.94	2.00	-50.75
CC1CCC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C1	REAL250004962458	0	37	0.0	-49.39	301.10	0.32	-49.07
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962459	0	39	0.0	-42.24	305.33	0.42	-41.82
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C1	REAL250004962460	0	38	0.0	-81.94	309.42	0.88	-81.06
CC1CCC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C1	REAL250004962461	0	40	0.0	-43.57	314.32	1.42	-42.15
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)[NH3+]	REAL250004962462	0	45	0.0	-43.69	336.71	2.00	-41.69
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C1	REAL250004962463	1	40	0.0	-51.85	332.13	1.16	-50.69
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)C1	REAL250004962464	0	43	0.0	-69.49	329.21	1.44	-68.05
CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC[NH2+]1	REAL250004962465	0	43	0.0	-48.53	328.57	2.96	-45.57
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004962466	0	40	0.0	-61.29	318.84	2.02	-59.27
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C1	REAL250004962467	0	37	0.0	-79.39	313.72	0.23	-79.16
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962469	0	40	0.0	-70.53	319.48	-0.16	-70.69
CC1CCC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C1	REAL250004962470	0	40	0.0	-61.91	319.59	1.10	-60.81
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C1	REAL250004962471	0	41	0.0	-85.39	330.52	1.62	-83.77
CC1CCC(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)C1	REAL250004962472	0	42	0.0	-84.51	341.34	3.25	-81.26
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962473	0	43	0.0	-58.43	330.28	2.54	-55.89
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C1	REAL250004962474	0	40	0.0	-72.08	319.61	1.07	-71.01
CC1CCC(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)C1	REAL250004962475	0	40	0.0	-63.95	317.54	1.78	-62.17
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])C1	REAL250004962476	0	41	0.0	-61.00	325.30	-0.77	-61.77
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C1	REAL250004962478	0	40	0.0	-40.89	309.59	1.07	-39.82
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C1	REAL250004962479	0	43	0.0	-68.96	333.72	1.48	-67.48
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])C1	REAL250004962480	0	43	0.0	-46.55	322.94	1.47	-45.08
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)C1	REAL250004962481	0	43	0.0	-58.34	326.62	1.27	-57.07
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])C1	REAL250004962482	0	43	0.0	-70.82	334.60	1.54	-69.28
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)C1	REAL250004962483	0	43	0.0	-64.83	333.92	2.54	-62.29
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C1	REAL250004962484	0	37	0.0	-57.97	297.86	0.43	-57.54
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)C1	REAL250004962485	0	42	0.0	-60.87	324.52	2.57	-58.30
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])C1	REAL250004962486	0	41	0.0	-66.39	320.09	0.39	-66.00
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C1	REAL250004962487	0	38	0.0	-43.96	303.94	2.02	-41.94
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C1	REAL250004962488	0	38	0.0	-48.82	300.74	0.18	-48.64
CC1CCC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)C1	REAL250004962490	0	43	0.0	-54.52	346.57	3.33	-51.19
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C1	REAL250004962491	1	36	0.0	-56.79	304.33	-3.33	-60.12
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)C1	REAL250004962492	0	37	0.0	-58.99	309.96	0.55	-58.44
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C1	REAL250004962493	0	38	0.0	-42.85	298.30	1.66	-41.19
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)C1	REAL250004962494	0	43	0.0	-54.41	334.28	2.36	-52.05
CC1CCC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C1	REAL250004962495	0	41	0.0	-40.66	308.45	3.05	-37.61
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C1	REAL250004962496	0	41	0.0	-61.14	313.07	1.94	-59.20
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C1	REAL250004962497	0	41	0.0	-49.12	319.96	2.66	-46.46
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C1	REAL250004962498	0	37	0.0	-42.72	293.66	1.26	-41.46
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C1	REAL250004962499	0	40	0.0	-67.03	312.74	1.85	-65.18
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)C1	REAL250004962502	0	40	0.0	-88.44	331.03	2.15	-86.29
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C1	REAL250004962503	0	40	0.0	-58.93	312.58	1.79	-57.14
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962504	1	39	0.0	-45.82	304.99	0.48	-45.34
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962505	1	42	0.0	-46.59	327.47	1.38	-45.21
CC1CCC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C1	REAL250004962506	0	39	0.0	-73.09	314.77	0.67	-72.42
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962509	0	45	0.0	-42.89	344.75	3.14	-39.75
CC1CCC(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])C1	REAL250004962511	0	45	0.0	-77.74	357.77	2.24	-75.50
CC1CCC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C1	REAL250004962513	1	40	0.0	-53.91	313.37	0.91	-53.00
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)C1	REAL250004962514	0	40	0.0	-78.44	330.49	2.13	-76.31
CC1CCC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C1	REAL250004962515	0	42	0.0	-75.13	336.27	1.46	-73.67
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)C1	REAL250004962520	0	43	0.0	-64.62	330.47	2.53	-62.09
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C1	REAL250004962521	0	38	0.0	-40.03	303.04	1.97	-38.06
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C1	REAL250004962522	1	40	0.0	-51.55	314.04	1.39	-50.16
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962523	1	42	0.0	-49.80	326.72	1.24	-48.56
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C1	REAL250004962524	0	37	0.0	-56.04	293.71	1.05	-54.99
CC1CCC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C1	REAL250004962525	0	37	0.0	-67.04	309.19	-3.05	-70.09
CC1CCC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)C1	REAL250004962526	0	42	0.0	-64.60	325.96	-0.32	-64.92
CC1CCC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C1	REAL250004962527	0	40	0.0	-42.43	325.02	2.77	-39.66
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)C1	REAL250004962528	0	43	0.0	-60.50	326.82	1.30	-59.20
CC1CCC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C1	REAL250004962529	0	40	0.0	-53.43	324.88	2.49	-50.94
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962531	0	39	0.0	-40.43	310.80	1.78	-38.65
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962532	0	42	0.0	-53.38	332.36	2.35	-51.03
CC1CCC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C1	REAL250004962533	0	37	0.0	-40.03	303.92	1.96	-38.07
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C1	REAL250004962534	0	40	0.0	-40.67	312.83	2.10	-38.57
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962535	1	40	0.0	-48.79	334.22	1.06	-47.73
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962536	1	39	0.0	-45.57	305.60	0.78	-44.79
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C1	REAL250004962537	0	37	0.0	-43.71	294.82	1.21	-42.50
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C1	REAL250004962539	0	40	0.0	-40.61	313.20	2.11	-38.50
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962540	1	40	0.0	-48.66	334.22	1.06	-47.60
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962541	1	39	0.0	-45.42	305.60	0.78	-44.64
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962542	1	42	0.0	-45.50	323.61	1.41	-44.09
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1	REAL250004962543	0	38	0.0	-72.24	306.65	1.88	-70.36
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C1	REAL250004962544	0	40	0.0	-40.91	313.86	2.07	-38.84
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C1	REAL250004962545	0	38	0.0	-66.10	304.62	0.54	-65.56
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C1	REAL250004962546	0	37	0.0	-67.02	297.88	0.25	-66.77
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962547	1	39	0.0	-45.50	311.28	0.64	-44.86
CC1CCC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C1	REAL250004962548	1	35	0.0	-43.52	294.16	1.09	-42.43
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962549	1	40	0.0	-47.69	323.45	-1.06	-48.75
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962550	1	42	0.0	-45.54	332.78	1.42	-44.12
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)C1	REAL250004962552	0	43	0.0	-67.77	330.21	2.52	-65.25
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)C1	REAL250004962553	0	43	0.0	-55.36	326.28	2.22	-53.14
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)C1	REAL250004962554	0	43	0.0	-44.77	326.24	2.44	-42.33
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C1	REAL250004962555	0	40	0.0	-52.14	313.65	1.63	-50.51
CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC[NH2+]C1	REAL250004962556	0	43	0.0	-52.51	327.61	2.89	-49.62
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)C1	REAL250004962557	0	43	0.0	-78.65	333.71	1.49	-77.16
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)C1	REAL250004962558	0	43	0.0	-61.06	327.16	1.27	-59.79
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962559	0	42	0.0	-42.38	324.02	1.23	-41.15
CC1CCC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C1	REAL250004962561	1	37	0.0	-53.09	295.18	0.40	-52.69
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C1	REAL250004962563	0	40	0.0	-48.23	312.99	1.82	-46.41
CC1CCC(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)C1	REAL250004962564	0	41	0.0	-41.12	321.59	0.42	-40.70
CC1CCC(S(=O)(=O)[N-]C(=O)COCC[NH3+])C1	REAL250004962567	0	37	0.0	-63.58	305.57	-0.56	-64.14
CC1CCC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C1	REAL250004962568	0	42	0.0	-64.08	327.37	0.85	-63.23
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962569	0	39	0.0	-66.36	311.24	0.62	-65.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)C1	REAL250004962570	0	43	0.0	-39.86	324.46	2.51	-37.35
CC1CCC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C1	REAL250004962571	0	39	0.0	-40.98	304.19	0.49	-40.49
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C1	REAL250004962573	0	37	0.0	-82.52	313.41	0.24	-82.28
CC1CCC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C1	REAL250004962574	0	41	0.0	-48.31	319.17	2.01	-46.30
CC1CCC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C1	REAL250004962575	0	37	0.0	-58.01	300.49	1.10	-56.91
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)C1	REAL250004962576	0	42	0.0	-62.95	325.46	-0.62	-63.57
CC1CCC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C1	REAL250004962577	0	40	0.0	-41.51	314.38	1.62	-39.89
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C1	REAL250004962579	0	41	0.0	-60.65	324.53	2.21	-58.44
CC1CCC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C1	REAL250004962581	0	42	0.0	-70.12	318.22	1.01	-69.11
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C1	REAL250004962582	0	41	0.0	-67.02	323.64	2.44	-64.58
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C1	REAL250004962583	0	37	0.0	-55.87	295.73	0.72	-55.15
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962584	0	37	0.0	-67.68	299.83	-0.76	-68.44
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962585	0	35	0.0	-44.34	299.38	1.76	-42.58
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)C1	REAL250004962586	0	38	0.0	-71.20	321.12	-0.63	-71.83
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)C1	REAL250004962590	0	44	0.0	-63.12	344.65	0.84	-62.28
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962591	1	45	0.0	-46.52	345.72	2.02	-44.50
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962592	0	42	0.0	-41.65	332.92	2.70	-38.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004962593	0	40	0.0	-50.56	311.10	2.10	-48.46
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962594	0	39	0.0	-41.16	310.52	1.76	-39.40
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962595	0	42	0.0	-40.71	332.02	2.52	-38.19
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962596	0	40	0.0	-39.32	321.97	2.45	-36.87
CC1CCC(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)C1	REAL250004962597	0	41	0.0	-71.02	324.50	1.10	-69.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)C1	REAL250004962598	0	43	0.0	-58.52	328.91	2.40	-56.12
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C1	REAL250004962599	0	40	0.0	-65.97	313.96	1.84	-64.13
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C1	REAL250004962600	0	38	0.0	-65.43	305.17	0.54	-64.89
CC1CCC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C1	REAL250004962602	0	40	0.0	-45.25	313.44	0.98	-44.27
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)C1	REAL250004962603	0	41	0.0	-46.18	318.63	0.29	-45.89
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C1	REAL250004962604	1	40	0.0	-44.54	322.60	1.33	-43.21
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)C1	REAL250004962605	0	43	0.0	-66.90	337.01	2.64	-64.26
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962607	1	43	0.0	-46.06	345.59	1.98	-44.08
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C1	REAL250004962608	0	38	0.0	-65.53	305.17	0.53	-65.00
CC1CCC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)C1	REAL250004962609	0	45	0.0	-41.05	337.43	1.72	-39.33
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)C1	REAL250004962610	0	43	0.0	-57.54	326.20	2.30	-55.24
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C1	REAL250004962611	1	40	0.0	-46.38	317.51	1.12	-45.26
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962612	0	39	0.0	-57.51	310.90	1.64	-55.87
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962614	0	39	0.0	-43.25	306.77	1.87	-41.38
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C1	REAL250004962615	0	37	0.0	-67.51	297.79	0.26	-67.25
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)C1	REAL250004962616	0	43	0.0	-50.66	325.31	2.61	-48.05
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C1	REAL250004962617	0	39	0.0	-63.49	305.45	0.40	-63.09
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])C1	REAL250004962619	0	40	0.0	-43.91	321.99	2.17	-41.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)C1	REAL250004962620	0	43	0.0	-71.31	324.37	2.30	-69.01
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)C1	REAL250004962621	0	43	0.0	-45.55	326.34	2.40	-43.15
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)C1	REAL250004962622	0	43	0.0	-58.31	322.51	2.49	-55.82
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)C1	REAL250004962623	0	39	0.0	-70.09	325.82	0.30	-69.79
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962624	0	42	0.0	-68.00	336.50	2.55	-65.45
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962627	1	45	0.0	-45.70	350.34	1.94	-43.76
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])C1	REAL250004962628	0	43	0.0	-64.69	333.93	1.55	-63.14
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)C1	REAL250004962629	0	45	0.0	-40.67	337.73	1.70	-38.97
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C1	REAL250004962630	1	35	0.0	-39.89	293.52	1.08	-38.81
CC1CCC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C1	REAL250004962631	0	40	0.0	-44.81	309.45	1.91	-42.90
CC1CCC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)C1	REAL250004962633	1	43	0.0	-53.83	331.81	1.52	-52.31
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)C1	REAL250004962634	1	41	0.0	-47.84	319.23	-0.72	-48.56
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962635	0	45	0.0	-42.03	342.34	1.86	-40.17
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C1	REAL250004962637	0	38	0.0	-40.93	300.82	-1.54	-42.47
CC1CCC(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)C1	REAL250004962638	1	39	0.0	-51.60	301.63	0.79	-50.81
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962639	0	40	0.0	-41.12	322.12	-0.97	-42.09
CC1CCC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C1	REAL250004962640	0	41	0.0	-58.90	320.80	2.54	-56.36
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C1	REAL250004962641	1	37	0.0	-46.62	296.78	0.76	-45.86
CC1CCC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)C1	REAL250004962642	1	43	0.0	-54.41	328.52	1.55	-52.86
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)C1	REAL250004962643	0	43	0.0	-61.05	329.08	2.02	-59.03
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)C1	REAL250004962644	0	39	0.0	-77.37	325.50	0.32	-77.05
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004962645	1	41	0.0	-50.70	328.12	-0.69	-51.39
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)C1	REAL250004962646	0	41	0.0	-64.68	317.97	-0.10	-64.78
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962647	0	39	0.0	-69.11	310.44	0.39	-68.72
CC1CCC(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)C1	REAL250004962648	0	43	0.0	-60.50	337.17	2.89	-57.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004962649	0	37	0.0	-51.43	299.81	1.63	-49.80
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962650	1	42	0.0	-45.68	332.49	1.38	-44.30
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)C1	REAL250004962652	1	41	0.0	-52.67	324.86	-2.44	-55.11
CC1CCC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)C1	REAL250004962654	0	39	0.0	-47.48	311.58	-0.28	-47.76
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004962655	0	40	0.0	-68.53	314.10	0.84	-67.69
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C1	REAL250004962656	0	35	0.0	-68.26	288.68	0.98	-67.28
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C1	REAL250004962657	0	38	0.0	-67.39	304.10	1.86	-65.53
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962658	1	37	0.0	-45.02	303.02	0.41	-44.61
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C1	REAL250004962661	0	40	0.0	-62.39	313.07	1.84	-60.55
CC1CCC(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)C1	REAL250004962662	0	41	0.0	-70.50	330.28	1.46	-69.04
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C1	REAL250004962663	0	37	0.0	-53.05	309.80	0.13	-52.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)C1	REAL250004962664	0	43	0.0	-63.53	333.27	2.43	-61.10
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004962666	1	41	0.0	-50.43	328.76	-0.73	-51.16
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)C1	REAL250004962667	0	43	0.0	-43.54	323.30	2.55	-40.99
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)C1	REAL250004962668	0	43	0.0	-63.09	333.48	2.40	-60.69
CC1CCC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C1	REAL250004962669	0	37	0.0	-76.15	316.30	0.46	-75.69
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C1	REAL250004962670	0	40	0.0	-41.81	318.57	1.41	-40.40
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C1	REAL250004962671	0	40	0.0	-41.80	318.56	1.41	-40.39
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)C1	REAL250004962672	0	40	0.0	-42.09	320.40	2.08	-40.01
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)C1	REAL250004962673	0	43	0.0	-43.38	327.50	2.64	-40.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C1	REAL250004962674	0	37	0.0	-50.09	308.20	0.06	-50.03
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)C1	REAL250004962675	0	43	0.0	-40.74	333.85	2.61	-38.13
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962676	1	42	0.0	-49.91	319.17	1.01	-48.90
CC1CCC(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)C1	REAL250004962677	0	40	0.0	-57.49	318.08	1.92	-55.57
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)C1	REAL250004962678	0	43	0.0	-45.76	326.67	2.43	-43.33
CC1CCC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C1	REAL250004962679	0	40	0.0	-68.96	326.53	-0.72	-69.68
CC1CCC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C1	REAL250004962680	0	41	0.0	-44.28	322.38	2.68	-41.60
CC1CCC(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)C1	REAL250004962682	0	41	0.0	-70.04	329.85	1.43	-68.61
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C1	REAL250004962683	0	40	0.0	-68.85	322.21	1.08	-67.77
CC1CCC(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)C1	REAL250004962684	0	43	0.0	-74.41	341.41	1.80	-72.61
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C1	REAL250004962685	0	40	0.0	-71.25	318.61	0.96	-70.29
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C1	REAL250004962686	0	40	0.0	-54.94	313.80	0.78	-54.16
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962687	1	39	0.0	-39.00	323.19	-0.02	-39.02
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)C1	REAL250004962688	0	43	0.0	-38.45	333.75	2.80	-35.65
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962689	0	42	0.0	-65.17	329.68	1.43	-63.74
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C1	REAL250004962690	0	40	0.0	-65.26	320.47	1.31	-63.95
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962691	0	39	0.0	-54.32	315.19	1.82	-52.50
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C1	REAL250004962692	0	43	0.0	-68.96	333.72	1.48	-67.48
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CC[NH2+]C1	REAL250004962694	0	43	0.0	-67.35	331.09	2.28	-65.07
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)C1	REAL250004962695	0	43	0.0	-42.83	334.85	2.28	-40.55
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)C1	REAL250004962696	0	43	0.0	-42.91	334.84	2.30	-40.61
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)C1	REAL250004962697	0	41	0.0	-51.79	322.72	-0.39	-52.18
CC1CCC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C1	REAL250004962698	1	38	0.0	-52.26	305.34	0.86	-51.40
CC1CCC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C1	REAL250004962699	0	36	0.0	-68.03	299.74	-0.07	-68.10
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962700	0	45	0.0	-57.04	342.45	2.19	-54.85
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)C1	REAL250004962701	1	43	0.0	-45.94	328.88	1.76	-44.18
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)C1	REAL250004962703	0	43	0.0	-67.77	334.08	1.34	-66.43
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962704	1	43	0.0	-47.72	345.31	-0.10	-47.82
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)C1	REAL250004962705	0	43	0.0	-42.85	334.95	2.31	-40.54
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)C1	REAL250004962706	0	41	0.0	-67.68	327.25	-0.73	-68.41
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962707	0	40	0.0	-53.84	327.99	2.37	-51.47
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)C1	REAL250004962708	0	43	0.0	-67.73	330.33	2.53	-65.20
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)C1	REAL250004962709	1	45	0.0	-43.21	339.58	1.85	-41.36
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)C1	REAL250004962710	0	43	0.0	-69.07	333.37	1.47	-67.60
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)C1	REAL250004962712	0	39	0.0	-84.13	326.41	0.23	-83.90
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C1	REAL250004962714	1	36	0.0	-84.36	307.91	-0.53	-84.89
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C1	REAL250004962715	0	40	0.0	-61.88	315.65	0.81	-61.07
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C1	REAL250004962717	0	38	0.0	-69.45	310.00	0.98	-68.47
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)C1	REAL250004962719	1	41	0.0	-55.78	328.32	1.74	-54.04
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962721	0	45	0.0	-43.59	346.15	1.82	-41.77
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)C1	REAL250004962722	0	41	0.0	-48.89	319.43	1.04	-47.85
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C1	REAL250004962723	0	37	0.0	-70.64	312.16	-1.64	-72.28
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C1	REAL250004962723	1	37	0.0	-86.99	312.06	-1.64	-88.63
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)C1	REAL250004962724	0	43	0.0	-38.91	330.50	2.81	-36.10
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962726	0	42	0.0	-40.71	321.37	1.30	-39.41
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962727	0	42	0.0	-42.04	324.32	1.22	-40.82
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)C1	REAL250004962728	0	43	0.0	-38.93	330.64	2.83	-36.10
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C1	REAL250004962729	0	41	0.0	-49.72	325.87	2.04	-47.68
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962730	0	45	0.0	-42.33	346.29	1.95	-40.38
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)C1	REAL250004962731	0	43	0.0	-67.16	330.81	2.54	-64.62
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C1	REAL250004962733	0	41	0.0	-64.09	324.55	2.26	-61.83
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])C1	REAL250004962734	0	41	0.0	-45.08	314.15	-0.84	-45.92
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962735	0	39	0.0	-42.11	307.64	0.68	-41.43
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962736	0	39	0.0	-42.19	307.67	0.71	-41.48
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C1	REAL250004962737	0	40	0.0	-55.16	313.99	0.82	-54.34
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)C1	REAL250004962738	0	39	0.0	-75.97	316.18	-1.35	-77.32
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962742	1	39	0.0	-45.80	310.99	0.60	-45.20
CC1CCC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)C1	REAL250004962743	0	43	0.0	-55.87	328.59	2.15	-53.72
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962744	0	39	0.0	-62.53	315.61	0.44	-62.09
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C1	REAL250004962745	0	40	0.0	-42.96	315.73	1.33	-41.63
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C1	REAL250004962746	0	41	0.0	-58.72	320.69	1.13	-57.59
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C1	REAL250004962747	0	41	0.0	-69.25	320.26	2.22	-67.03
CC1CCC(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)C1	REAL250004962748	0	41	0.0	-68.17	325.48	-0.75	-68.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C1	REAL250004962749	0	41	0.0	-70.91	319.03	2.57	-68.34
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C1	REAL250004962750	0	40	0.0	-68.93	316.31	0.78	-68.15
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C1	REAL250004962751	0	41	0.0	-70.31	326.92	1.68	-68.63
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)C1	REAL250004962752	1	38	0.0	-71.83	316.41	1.44	-70.39
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)C1	REAL250004962753	0	43	0.0	-55.89	329.39	2.15	-53.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)C1	REAL250004962754	0	43	0.0	-67.48	337.24	1.48	-66.00
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C1	REAL250004962755	0	41	0.0	-57.10	319.82	2.16	-54.94
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C1	REAL250004962756	0	41	0.0	-57.01	323.94	2.28	-54.73
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)C1	REAL250004962757	0	40	0.0	-80.26	323.36	1.00	-79.26
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)C1	REAL250004962758	0	40	0.0	-70.42	324.88	1.06	-69.36
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C1	REAL250004962759	0	38	0.0	-78.29	309.03	1.01	-77.28
CC1CCC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C1	REAL250004962760	0	38	0.0	-59.33	304.14	1.67	-57.66
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)C1	REAL250004962762	1	41	0.0	-40.39	321.09	0.67	-39.72
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C1	REAL250004962763	0	41	0.0	-42.23	316.95	2.31	-39.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C1	REAL250004962764	0	40	0.0	-59.74	314.96	1.74	-58.00
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962765	1	45	0.0	-43.71	360.54	2.36	-41.35
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962766	1	45	0.0	-43.71	360.55	2.36	-41.35
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962767	0	45	0.0	-41.35	360.98	2.71	-38.64
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962768	0	43	0.0	-40.01	346.49	3.29	-36.72
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962769	0	45	0.0	-41.38	360.98	2.71	-38.67
O=C([N-]S(=O)(=O)CCCCC1CC1)C12CC(C1)C[NH2+]2	REAL250004962770	0	41	0.0	-49.06	336.56	2.81	-46.25
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962771	1	43	0.0	-45.13	356.20	2.43	-42.70
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962772	0	43	0.0	-56.17	342.20	2.88	-53.29
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962773	0	42	0.0	-67.56	339.06	1.72	-65.84
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCCC2CC2)CC1	REAL250004962774	0	40	0.0	-48.09	333.50	1.60	-46.49
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962775	0	42	0.0	-41.08	337.44	1.66	-39.42
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962776	0	41	0.0	-79.36	341.18	2.16	-77.20
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962777	0	43	0.0	-45.24	348.04	2.59	-42.65
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962778	0	43	0.0	-59.46	351.25	3.29	-56.17
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962779	0	43	0.0	-68.92	351.57	1.05	-67.87
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCCCC2CC2)CC1	REAL250004962780	0	43	0.0	-58.58	352.16	2.31	-56.27
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962781	0	43	0.0	-70.55	351.42	2.30	-68.25
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962782	0	43	0.0	-39.46	342.05	2.33	-37.13
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962783	0	40	0.0	-56.51	330.27	1.70	-54.81
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004962784	0	41	0.0	-43.93	332.02	2.93	-41.00
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962785	0	41	0.0	-47.39	333.18	1.44	-45.95
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004962786	0	41	0.0	-41.72	328.80	2.86	-38.86
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CCC[NH2+]1	REAL250004962787	0	40	0.0	-41.18	326.78	2.56	-38.62
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CC[NH2+]CC1	REAL250004962788	0	43	0.0	-65.48	344.96	3.11	-62.37
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962791	0	39	0.0	-65.62	325.38	1.11	-64.51
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CCC[NH2+]C1	REAL250004962792	0	43	0.0	-61.01	344.84	3.09	-57.92
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962793	1	42	0.0	-44.79	336.70	1.70	-43.09
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962794	1	45	0.0	-43.73	360.54	2.36	-41.37
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962795	0	42	0.0	-71.04	346.88	1.90	-69.14
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962797	1	39	0.0	-44.05	321.89	1.10	-42.95
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCCC1	REAL250004962801	1	43	0.0	-51.88	345.78	2.18	-49.70
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962802	0	45	0.0	-73.12	368.37	2.68	-70.44
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962804	0	39	0.0	-55.11	325.62	2.19	-52.92
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004962805	0	41	0.0	-38.69	335.44	3.25	-35.44
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962806	1	43	0.0	-49.56	346.45	2.66	-46.90
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962807	0	39	0.0	-42.27	321.03	1.14	-41.13
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962808	1	45	0.0	-48.07	358.57	2.43	-45.64
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CC[NH2+]C1	REAL250004962809	0	40	0.0	-54.41	326.12	2.32	-52.09
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962810	0	40	0.0	-65.49	341.29	-1.82	-67.31
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962811	0	43	0.0	-41.07	357.42	4.05	-37.02
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962812	0	43	0.0	-51.60	357.29	3.76	-47.84
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962813	0	42	0.0	-39.28	342.91	3.01	-36.27
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962814	0	45	0.0	-51.72	364.47	3.58	-48.14
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962815	0	40	0.0	-39.19	335.74	3.20	-35.99
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@H]1CCCC[NH2+]1	REAL250004962816	0	43	0.0	-39.80	344.95	3.38	-36.42
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962817	0	39	0.0	-41.59	320.95	2.17	-39.42
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962818	1	42	0.0	-44.31	338.01	2.05	-42.26
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1CCC[NH2+]1	REAL250004962819	0	40	0.0	-41.41	326.03	2.53	-38.88
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1CCCC[NH2+]1	REAL250004962820	0	43	0.0	-39.84	344.93	3.38	-36.46
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962821	1	42	0.0	-44.78	336.69	1.70	-43.08
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962822	1	45	0.0	-44.31	356.02	2.68	-41.63
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004962823	0	41	0.0	-70.31	338.87	3.16	-67.15
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962824	0	43	0.0	-38.84	346.49	3.42	-35.42
O=C([N-]S(=O)(=O)CCCCC1CC1)C1C[NH2+]CCO1	REAL250004962825	0	41	0.0	-64.07	337.03	1.81	-62.26
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962826	0	39	0.0	-41.18	325.75	2.49	-38.69
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962827	0	40	0.0	-65.58	330.19	1.53	-64.05
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962828	1	42	0.0	-44.41	343.39	1.87	-42.54
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CSC[NH2+]1	REAL250004962829	1	38	0.0	-40.60	327.83	2.35	-38.25
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962830	1	43	0.0	-46.52	355.57	0.16	-46.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962831	0	39	0.0	-41.60	320.95	2.16	-39.44
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962832	1	45	0.0	-44.30	364.89	2.65	-41.65
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962833	0	39	0.0	-60.90	321.27	1.00	-59.90
CC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CC[NH2+]C1	REAL250004962834	0	43	0.0	-55.50	345.50	2.83	-52.67
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962835	0	39	0.0	-42.25	321.03	1.14	-41.11
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962836	0	39	0.0	-42.29	321.03	1.14	-41.15
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962837	0	45	0.0	-39.80	353.22	2.56	-37.24
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCC1	REAL250004962839	1	40	0.0	-51.95	327.10	1.63	-50.32
CC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCC[NH2+]1	REAL250004962841	0	43	0.0	-46.36	345.39	3.10	-43.26
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962843	0	40	0.0	-61.90	337.68	0.67	-61.23
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962844	0	45	0.0	-62.65	359.74	2.29	-60.36
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962845	0	42	0.0	-64.47	343.35	1.84	-62.63
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962846	0	42	0.0	-39.94	336.30	1.72	-38.22
O=C([N-]S(=O)(=O)CCCCC1CC1)C1(F)CC[NH2+]C1	REAL250004962847	0	40	0.0	-54.74	332.24	2.36	-52.38
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962848	1	39	0.0	-44.06	321.89	1.10	-42.96
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962849	0	43	0.0	-40.23	346.79	2.89	-37.34
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962852	0	45	0.0	-68.16	350.32	2.24	-65.92
CC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C[NH2+]C1	REAL250004962853	0	40	0.0	-54.38	328.64	2.04	-52.34
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962854	0	40	0.0	-63.21	336.20	0.40	-62.81
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962855	0	38	0.0	-43.17	331.50	2.98	-40.19
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962856	0	45	0.0	-40.44	365.03	3.93	-36.51
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCC1	REAL250004962857	0	43	0.0	-49.26	345.12	3.35	-45.91
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962858	0	42	0.0	-39.85	342.63	3.00	-36.85
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962859	0	45	0.0	-39.45	364.13	3.76	-35.69
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962860	0	43	0.0	-37.89	354.38	3.72	-34.17
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962861	0	43	0.0	-64.00	346.38	3.11	-60.89
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1C[NH2+]CCO1	REAL250004962862	0	41	0.0	-64.10	337.02	1.81	-62.29
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCCC2CC2)CCC1	REAL250004962864	0	43	0.0	-43.91	345.84	2.25	-41.66
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962865	1	43	0.0	-43.11	355.00	2.61	-40.50
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@H]1C[NH2+]CCO1	REAL250004962867	0	41	0.0	-64.08	337.03	1.81	-62.27
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CCC1	REAL250004962868	1	43	0.0	-47.20	344.12	2.47	-44.73
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962869	0	42	0.0	-55.88	343.01	2.88	-53.00
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962870	0	42	0.0	-40.48	338.19	2.92	-37.56
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962871	0	40	0.0	-65.60	330.25	1.53	-64.07
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962872	0	42	0.0	-61.94	337.56	1.64	-60.30
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962874	0	45	0.0	-65.93	368.62	3.78	-62.15
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1CSC[NH2+]1	REAL250004962875	1	38	0.0	-40.58	327.82	2.35	-38.23
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962876	0	43	0.0	-43.41	341.88	3.16	-40.25
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962878	0	41	0.0	-39.66	333.14	-0.29	-39.95
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962879	0	43	0.0	-40.13	353.93	0.27	-39.86
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962880	1	40	0.0	-47.01	329.45	1.83	-45.18
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962881	0	42	0.0	-67.26	342.55	1.63	-65.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962882	0	39	0.0	-41.59	320.95	2.16	-39.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CC1	REAL250004962883	0	40	0.0	-49.47	332.22	2.90	-46.57
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962884	1	45	0.0	-44.32	364.89	2.65	-41.67
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962887	0	43	0.0	-66.70	346.62	2.11	-64.59
O=C([N-]S(=O)(=O)CCCCC1CC1)C1=CC[NH2+]C1	REAL250004962888	0	38	0.0	-66.11	321.09	2.26	-63.85
O=C([N-]S(=O)(=O)CCCCC1CC1)C1=CCC[NH2+]C1	REAL250004962889	0	41	0.0	-65.60	336.27	3.15	-62.45
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962890	1	40	0.0	-41.77	336.21	1.62	-40.15
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@H]1CCC[NH2+]C1	REAL250004962893	0	43	0.0	-61.02	344.83	3.09	-57.93
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962894	0	40	0.0	-74.12	348.41	1.69	-72.43
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962895	0	43	0.0	-40.24	346.78	2.89	-37.35
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962896	0	43	0.0	-40.22	347.28	2.88	-37.34
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962897	1	45	0.0	-48.22	351.28	2.25	-45.97
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962898	0	43	0.0	-66.94	358.63	0.51	-66.43
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962899	0	43	0.0	-66.81	354.31	2.32	-64.49
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962900	0	43	0.0	-69.27	351.02	2.23	-67.04
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCC1	REAL250004962901	0	43	0.0	-55.02	348.05	2.11	-52.91
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962902	0	45	0.0	-63.32	361.80	2.66	-60.66
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCCCC2CC2)CC1	REAL250004962903	0	43	0.0	-63.65	352.28	2.56	-61.09
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962904	0	42	0.0	-52.67	347.30	3.04	-49.63
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CC=CC1	REAL250004962906	1	41	0.0	-50.34	337.75	2.13	-48.21
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962907	0	39	0.0	-66.24	331.85	1.16	-65.08
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962908	0	43	0.0	-52.23	360.10	3.60	-48.63
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962910	0	43	0.0	-60.16	347.74	2.04	-58.12
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCCCC3CC3)C[C@@H]12	REAL250004962911	0	41	0.0	-67.53	342.49	2.25	-65.28
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962915	0	45	0.0	-41.17	356.14	2.45	-38.72
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962916	0	45	0.0	-41.12	356.14	2.46	-38.66
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962918	0	42	0.0	-41.29	339.48	1.94	-39.35
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962919	0	42	0.0	-41.31	339.48	1.94	-39.37
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962920	0	43	0.0	-58.71	345.71	2.18	-56.53
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962923	1	42	0.0	-44.44	343.39	1.87	-42.57
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962924	0	42	0.0	-67.45	343.48	1.72	-65.73
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962925	0	43	0.0	-47.60	346.84	2.58	-45.02
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962926	0	37	0.0	-62.75	314.23	1.07	-61.68
CC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CC([NH3+])C1	REAL250004962927	0	43	0.0	-65.56	349.45	2.05	-63.51
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCCCC3CC3)C[C@H]12	REAL250004962928	0	41	0.0	-75.96	341.24	2.28	-73.68
O=C([N-]S(=O)(=O)CCCCC1CC1)C1C=CC[NH2+]C1	REAL250004962929	0	41	0.0	-57.86	336.45	2.95	-54.91
CC1CC(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C[NH2+]1	REAL250004962930	0	43	0.0	-54.21	347.13	3.04	-51.17
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962931	0	43	0.0	-67.79	336.19	-0.58	-68.37
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCOC2)CC1	REAL250004962932	0	41	0.0	-48.41	330.64	-0.71	-49.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962933	0	43	0.0	-40.95	331.21	-0.54	-41.49
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962934	0	41	0.0	-56.97	327.44	-0.61	-57.58
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1CCC[NH2+]1	REAL250004962935	0	41	0.0	-41.65	323.18	0.22	-41.43
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962936	0	40	0.0	-65.91	322.52	-1.19	-67.10
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962937	1	37	0.0	-45.57	300.19	-1.94	-47.51
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962938	1	43	0.0	-44.54	335.14	-0.25	-44.79
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962939	0	43	0.0	-71.24	344.01	-0.40	-71.64
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962940	1	40	0.0	-44.32	319.03	-1.20	-45.52
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962942	0	37	0.0	-42.99	301.20	-0.67	-43.66
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962944	0	40	0.0	-55.30	322.76	-0.11	-55.41
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962945	0	40	0.0	-42.75	318.17	-1.16	-43.91
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1CC[NH2+]C1	REAL250004962946	0	41	0.0	-54.56	323.23	0.04	-54.52
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962947	0	43	0.0	-39.59	340.05	0.70	-38.89
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962948	0	41	0.0	-39.52	332.88	0.90	-38.62
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962949	1	37	0.0	-45.86	300.58	-2.01	-47.87
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962950	0	40	0.0	-41.87	318.09	-0.13	-42.00
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962951	1	43	0.0	-44.51	335.15	-0.25	-44.76
O=C([N-]S(=O)(=O)CCC1CCCOC1)[C@@H]1CCC[NH2+]1	REAL250004962952	0	41	0.0	-42.66	324.41	0.17	-42.49
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962953	1	37	0.0	-45.61	300.20	-1.94	-47.55
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962954	1	43	0.0	-44.46	335.15	-0.26	-44.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962955	0	40	0.0	-41.52	322.89	0.19	-41.33
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2CCCOC2)C1	REAL250004962956	0	41	0.0	-65.77	327.40	-0.78	-66.55
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962957	1	43	0.0	-44.77	340.53	-0.44	-45.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962958	0	40	0.0	-41.90	318.09	-0.14	-42.04
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962959	0	40	0.0	-61.03	318.41	-1.30	-62.33
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962960	0	40	0.0	-42.70	318.17	-1.16	-43.86
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962961	0	40	0.0	-42.73	318.17	-1.16	-43.89
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)CCC1	REAL250004962962	1	41	0.0	-51.06	324.76	-0.66	-51.72
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962963	0	41	0.0	-62.19	334.82	-1.63	-63.82
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962964	0	43	0.0	-64.63	340.48	-0.46	-65.09
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962965	0	43	0.0	-40.78	333.37	-0.60	-41.38
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962966	1	40	0.0	-44.31	319.03	-1.20	-45.51
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)C[NH2+]C1	REAL250004962968	0	41	0.0	-54.49	325.78	-0.26	-54.75
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962969	0	41	0.0	-62.76	333.45	-1.89	-64.65
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962970	0	39	0.0	-43.51	328.63	0.68	-42.83
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962971	0	43	0.0	-40.18	339.77	0.70	-39.48
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962972	0	43	0.0	-56.09	340.15	0.57	-55.52
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962973	0	43	0.0	-40.68	335.33	0.61	-40.07
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)C1	REAL250004962974	0	41	0.0	-64.47	326.76	-0.81	-65.28
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962975	0	43	0.0	-62.12	334.70	-0.67	-62.79
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCOC1)C1CC1	REAL250004962976	1	41	0.0	-47.22	326.58	-0.47	-47.69
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962977	0	43	0.0	-67.47	339.69	-0.68	-68.15
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962978	0	40	0.0	-41.85	318.09	-0.13	-41.98
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)CC1	REAL250004962979	0	41	0.0	-49.24	331.00	0.35	-48.89
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1=CC[NH2+]C1	REAL250004962980	0	39	0.0	-65.94	318.22	-0.05	-65.99
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962981	1	41	0.0	-42.08	333.34	-0.68	-42.76
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962984	0	43	0.0	-52.99	344.44	0.74	-52.25
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962985	0	40	0.0	-66.41	328.99	-1.15	-67.56
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962991	0	43	0.0	-41.78	336.62	-0.36	-42.14
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962992	0	43	0.0	-41.78	336.62	-0.36	-42.14
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962994	1	43	0.0	-44.76	340.53	-0.44	-45.20
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962995	0	38	0.0	-62.91	311.37	-1.23	-64.14
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004962996	0	42	0.0	-71.39	326.57	1.26	-70.13
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CC1	REAL250004962997	0	40	0.0	-49.74	322.62	1.18	-48.56
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004962998	0	42	0.0	-64.18	321.27	1.04	-63.14
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004962999	0	40	0.0	-58.05	319.38	1.28	-56.77
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1CCC[NH2+]1	REAL250004963000	0	40	0.0	-43.07	315.16	2.12	-40.95
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963001	0	39	0.0	-69.32	312.89	0.64	-68.68
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963002	1	36	0.0	-48.89	290.95	-0.17	-49.06
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963003	1	42	0.0	-48.07	324.61	1.25	-46.82
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963004	0	42	0.0	-74.93	334.39	1.43	-73.50
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963005	1	39	0.0	-46.86	309.41	0.64	-46.22
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963007	0	36	0.0	-45.74	291.58	1.17	-44.57
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963009	0	39	0.0	-58.66	313.13	1.73	-56.93
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963010	0	39	0.0	-45.57	308.54	0.67	-44.90
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1CC[NH2+]C1	REAL250004963011	0	40	0.0	-58.01	313.60	1.88	-56.13
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963012	0	42	0.0	-42.47	330.43	2.54	-39.93
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963013	0	40	0.0	-40.90	324.84	2.79	-38.11
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963014	1	36	0.0	-48.56	290.96	-0.17	-48.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963015	0	39	0.0	-44.70	308.46	1.70	-43.00
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963016	1	42	0.0	-47.55	325.52	1.58	-45.97
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)[C@@H]1CCC[NH2+]1	REAL250004963017	0	40	0.0	-40.29	315.92	2.14	-38.15
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963018	1	36	0.0	-48.56	290.96	-0.17	-48.73
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963019	1	42	0.0	-47.13	325.52	1.57	-45.56
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963020	0	39	0.0	-44.43	313.26	2.02	-42.41
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)C1	REAL250004963021	0	40	0.0	-64.63	319.31	1.11	-63.52
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963022	1	42	0.0	-47.77	330.90	1.40	-46.37
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963023	0	39	0.0	-44.71	308.46	1.69	-43.02
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963024	0	39	0.0	-64.23	308.78	0.54	-63.69
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963025	0	39	0.0	-43.93	310.13	0.73	-43.20
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963026	0	39	0.0	-43.58	310.14	0.73	-42.85
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CCC1	REAL250004963027	1	40	0.0	-55.46	314.61	1.16	-54.30
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963028	0	40	0.0	-65.62	325.19	0.20	-65.42
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963029	0	42	0.0	-68.11	330.86	1.38	-66.73
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963030	0	42	0.0	-43.57	323.75	1.24	-42.33
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963031	1	39	0.0	-47.28	309.42	0.64	-46.64
CC1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)C[NH2+]C1	REAL250004963033	0	40	0.0	-58.08	316.15	1.57	-56.51
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963034	0	40	0.0	-69.34	321.51	-0.00	-69.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963035	0	38	0.0	-46.50	319.01	2.52	-43.98
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963036	0	42	0.0	-43.14	330.14	2.54	-40.60
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963037	0	42	0.0	-59.39	330.53	2.41	-56.98
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963038	0	42	0.0	-45.91	324.72	2.40	-43.51
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)C1	REAL250004963039	0	40	0.0	-67.45	317.13	1.03	-66.42
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963040	0	42	0.0	-65.43	325.07	1.17	-64.26
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1)C1CC1	REAL250004963041	1	40	0.0	-45.98	321.69	1.58	-44.40
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963042	0	42	0.0	-70.96	330.06	1.16	-69.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963043	0	39	0.0	-44.77	308.46	1.69	-43.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CC1	REAL250004963044	0	40	0.0	-51.57	320.79	2.69	-48.88
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1=CC[NH2+]C1	REAL250004963045	0	38	0.0	-70.06	308.60	1.79	-68.27
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963046	1	40	0.0	-44.75	323.72	1.16	-43.59
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963049	0	42	0.0	-56.28	334.81	2.58	-53.70
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963050	0	39	0.0	-70.33	319.36	0.69	-69.64
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963056	0	42	0.0	-44.10	326.99	1.48	-42.62
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963057	0	42	0.0	-42.72	328.59	1.53	-41.19
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963059	1	42	0.0	-47.76	330.92	1.40	-46.36
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963060	0	37	0.0	-65.93	301.74	0.61	-65.32
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=CS1	REAL250004963061	0	34	0.0	-73.34	301.75	-1.91	-75.25
COC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=CS1	REAL250004963062	0	32	0.0	-53.68	296.24	-2.08	-55.76
COC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=CS1	REAL250004963063	0	34	0.0	-46.10	296.76	-1.88	-47.98
COC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=CS1	REAL250004963064	0	32	0.0	-62.57	292.96	-1.92	-64.49
COC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=CS1	REAL250004963065	0	32	0.0	-46.10	288.76	-1.14	-47.24
COC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=CS1	REAL250004963066	0	31	0.0	-71.30	288.07	-2.56	-73.86
COC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=CS1	REAL250004963067	1	28	0.0	-50.11	265.75	-3.32	-53.43
COC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=CS1	REAL250004963068	1	34	0.0	-49.28	300.70	-1.64	-50.92
COC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=CS1	REAL250004963069	0	34	0.0	-76.88	309.57	-1.77	-78.65
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963070	1	31	0.0	-48.99	284.61	-2.57	-51.56
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963072	0	28	0.0	-47.55	266.76	-2.03	-49.58
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963074	0	31	0.0	-60.39	288.32	-1.48	-61.87
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=CS1	REAL250004963075	0	31	0.0	-47.58	283.73	-2.50	-50.08
COC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=CS1	REAL250004963076	0	32	0.0	-62.69	289.82	-1.36	-64.05
COC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=CS1	REAL250004963077	0	34	0.0	-43.91	305.61	-0.66	-44.57
COC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=CS1	REAL250004963078	0	32	0.0	-43.87	298.46	-0.47	-44.34
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=CS1	REAL250004963079	1	28	0.0	-50.28	266.15	-3.38	-53.66
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963080	0	31	0.0	-46.36	283.67	-1.51	-47.87
COC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=CS1	REAL250004963081	1	34	0.0	-49.57	299.81	-1.96	-51.53
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=CS1	REAL250004963082	0	32	0.0	-47.13	289.93	-1.20	-48.33
COC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=CS1	REAL250004963083	1	28	0.0	-50.12	265.78	-3.32	-53.44
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=CS1	REAL250004963084	1	34	0.0	-49.77	299.42	-1.97	-51.74
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963085	0	31	0.0	-45.86	288.44	-1.17	-47.03
COC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=CS1	REAL250004963086	0	32	0.0	-71.54	292.97	-2.15	-73.69
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963087	1	34	0.0	-49.44	306.08	-1.81	-51.25
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963088	0	31	0.0	-46.31	283.65	-1.51	-47.82
COC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=CS1	REAL250004963089	0	31	0.0	-66.24	283.97	-2.67	-68.91
COC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=CS1	REAL250004963090	0	31	0.0	-47.70	283.76	-2.50	-50.20
COC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=CS1	REAL250004963091	0	31	0.0	-47.58	283.75	-2.50	-50.08
COC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=CS1	REAL250004963092	1	32	0.0	-53.13	290.28	-2.00	-55.13
COC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=CS1	REAL250004963093	0	32	0.0	-67.13	300.38	-2.88	-70.01
COC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=CS1	REAL250004963094	0	34	0.0	-69.52	306.04	-1.83	-71.35
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=CS1	REAL250004963095	0	34	0.0	-64.45	298.64	-2.18	-66.63
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963096	1	31	0.0	-48.87	284.61	-2.57	-51.44
COC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=CS1	REAL250004963098	0	32	0.0	-59.23	291.33	-1.62	-60.85
COC1=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=CS1	REAL250004963099	0	32	0.0	-66.33	299.03	-3.14	-69.47
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963100	0	30	0.0	-47.75	294.19	-0.68	-48.43
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963101	0	34	0.0	-44.67	305.33	-0.68	-45.35
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963102	0	34	0.0	-61.30	305.71	-0.79	-62.09
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963103	0	34	0.0	-45.35	300.89	-0.72	-46.07
COC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=CS1	REAL250004963104	0	32	0.0	-69.84	292.34	-2.18	-72.02
COC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=CS1	REAL250004963105	0	34	0.0	-67.51	300.25	-2.06	-69.57
COC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=CS1	REAL250004963106	1	32	0.0	-48.98	295.30	-1.69	-50.67
COC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=CS1	REAL250004963107	0	34	0.0	-73.11	305.25	-2.05	-75.16
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963108	0	31	0.0	-46.36	283.66	-1.52	-47.88
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(OC)SC=C2)CC1	REAL250004963109	0	32	0.0	-52.36	294.40	-0.59	-52.95
COC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=CS1	REAL250004963110	0	30	0.0	-70.20	283.80	-1.45	-71.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963111	1	32	0.0	-46.70	298.90	-2.05	-48.75
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963114	0	34	0.0	-58.01	310.00	-0.63	-58.64
COC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=CS1	REAL250004963115	0	31	0.0	-71.72	294.54	-2.52	-74.24
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963121	0	34	0.0	-46.76	302.20	-1.70	-48.46
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963122	0	34	0.0	-46.62	302.20	-1.69	-48.31
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963124	1	34	0.0	-49.23	306.11	-1.81	-51.04
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=CS1	REAL250004963125	0	29	0.0	-68.19	276.93	-2.60	-70.79
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963126	0	39	0.0	-69.16	317.04	0.86	-68.30
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963128	1	39	0.0	-47.00	313.55	0.85	-46.15
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963130	0	36	0.0	-45.39	295.73	1.39	-44.00
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963132	0	39	0.0	-58.22	317.28	1.94	-56.28
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963133	0	39	0.0	-46.12	312.69	0.92	-45.20
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963135	0	39	0.0	-44.28	312.61	1.91	-42.37
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963137	0	39	0.0	-43.91	317.41	2.25	-41.66
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963138	0	39	0.0	-44.33	312.61	1.91	-42.42
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963139	0	39	0.0	-64.06	312.93	0.75	-63.31
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963140	0	39	0.0	-46.10	312.69	0.92	-45.18
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963141	0	39	0.0	-45.61	312.69	0.92	-44.69
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963142	1	39	0.0	-46.70	313.55	0.85	-45.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963143	0	39	0.0	-44.34	312.61	1.91	-42.43
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963146	0	37	0.0	-65.98	305.93	0.81	-65.17
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963147	0	39	0.0	-71.42	316.94	0.78	-70.64
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CC1	REAL250004963148	0	37	0.0	-51.63	311.36	0.65	-50.98
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963149	0	39	0.0	-45.55	315.32	0.71	-44.84
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963150	0	37	0.0	-61.06	308.13	0.78	-60.28
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CCC[NH2+]1	REAL250004963151	0	37	0.0	-44.30	304.65	1.57	-42.73
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963152	0	36	0.0	-69.43	303.26	0.13	-69.30
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963154	1	39	0.0	-47.39	315.90	1.05	-46.34
[NH3+]CCCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963155	0	39	0.0	-74.81	324.76	0.92	-73.89
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963156	1	36	0.0	-47.49	299.76	0.12	-47.37
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963158	0	33	0.0	-45.77	281.95	0.66	-45.11
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963160	0	36	0.0	-58.59	303.51	1.21	-57.38
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963161	0	36	0.0	-46.53	298.92	0.19	-46.34
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CC[NH2+]C1	REAL250004963162	0	37	0.0	-60.83	304.98	1.33	-59.50
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963163	0	39	0.0	-42.38	320.80	2.03	-40.35
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963164	0	37	0.0	-42.30	313.59	2.23	-40.07
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963166	0	36	0.0	-44.81	298.83	1.16	-43.65
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963167	1	39	0.0	-48.35	314.96	0.74	-47.61
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)[C@@H]1CCC[NH2+]1	REAL250004963168	0	37	0.0	-45.30	305.11	1.49	-43.81
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963170	1	39	0.0	-47.34	315.86	1.05	-46.29
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963171	0	36	0.0	-44.32	303.63	1.51	-42.81
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)C1	REAL250004963172	0	37	0.0	-69.77	308.08	0.54	-69.23
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963173	1	39	0.0	-47.54	321.27	0.88	-46.66
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963174	0	36	0.0	-44.82	298.83	1.17	-43.65
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963175	0	36	0.0	-64.66	299.15	0.02	-64.64
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963176	0	36	0.0	-45.88	298.90	0.19	-45.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963177	0	36	0.0	-46.55	298.90	0.19	-46.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CCC1	REAL250004963178	1	37	0.0	-50.57	305.45	0.69	-49.88
[NH3+]CCOCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963179	0	37	0.0	-65.13	315.57	-0.19	-65.32
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963180	0	39	0.0	-67.83	321.24	0.86	-66.97
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963181	0	39	0.0	-43.40	314.19	0.82	-42.58
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963182	1	36	0.0	-47.06	299.76	0.12	-46.94
CC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)C[NH2+]C1	REAL250004963184	0	37	0.0	-57.13	306.52	1.07	-56.06
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963185	0	37	0.0	-63.69	314.18	-0.45	-64.14
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963186	1	35	0.0	-46.17	309.38	2.01	-44.16
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963187	0	39	0.0	-43.08	320.52	2.01	-41.07
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963188	0	39	0.0	-59.62	320.90	1.89	-57.73
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963189	0	39	0.0	-44.62	317.69	1.90	-42.72
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)C1	REAL250004963190	0	37	0.0	-69.76	308.13	0.54	-69.22
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963191	0	39	0.0	-65.89	315.45	0.64	-65.25
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CC1	REAL250004963192	1	37	0.0	-48.04	310.45	1.00	-47.04
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963193	0	39	0.0	-71.33	320.44	0.64	-70.69
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963194	0	36	0.0	-44.71	298.82	1.17	-43.54
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CC1	REAL250004963195	0	37	0.0	-49.66	310.08	1.91	-47.75
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1=CC[NH2+]C1	REAL250004963196	0	35	0.0	-67.90	298.94	1.26	-66.64
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963200	0	39	0.0	-56.20	325.19	2.06	-54.14
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963206	0	39	0.0	-44.86	317.34	1.00	-43.86
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963207	0	39	0.0	-45.65	317.36	0.99	-44.66
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963209	1	39	0.0	-47.52	321.27	0.88	-46.64
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963210	0	34	0.0	-66.36	292.10	0.09	-66.27
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004963211	0	44	0.0	-67.23	339.02	0.14	-67.09
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004963212	0	41	0.0	-46.72	317.08	-0.68	-47.40
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004963213	1	44	0.0	-44.90	335.20	0.16	-44.74
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250004963215	0	41	0.0	-43.70	317.71	0.68	-43.02
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250004963216	0	42	0.0	-52.22	326.32	0.21	-52.01
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004963217	0	44	0.0	-56.58	339.26	1.23	-55.35
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004963218	0	44	0.0	-43.89	334.68	0.21	-43.68
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004963219	0	41	0.0	-46.48	316.78	-0.65	-47.13
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004963220	0	44	0.0	-42.45	334.29	1.22	-41.23
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004963221	0	41	0.0	-46.22	316.36	-0.58	-46.80
CC[NH2+]CC(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004963222	0	44	0.0	-42.30	339.39	1.53	-40.77
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004963223	0	44	0.0	-42.64	334.59	1.18	-41.46
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004963224	0	44	0.0	-62.34	334.92	0.04	-62.30
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004963225	0	44	0.0	-43.54	334.69	0.21	-43.33
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004963226	0	44	0.0	-43.90	334.69	0.21	-43.69
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004963227	1	44	0.0	-44.85	335.24	0.16	-44.69
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004963228	0	44	0.0	-42.47	334.26	1.22	-41.25
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004963232	0	42	0.0	-63.84	327.57	0.13	-63.71
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963233	0	44	0.0	-55.11	339.15	1.13	-53.98
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963234	1	38	0.0	-46.13	303.23	0.13	-46.00
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963235	1	38	0.0	-44.65	304.21	-0.11	-44.76
CC(C)(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004963236	0	43	0.0	-41.77	329.49	-0.45	-42.22
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963237	0	38	0.0	-42.06	304.32	0.23	-41.83
CC(C)(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004963238	0	45	0.0	-42.17	341.11	1.85	-40.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963239	0	38	0.0	-42.03	304.32	0.23	-41.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004963240	0	40	0.0	-74.48	310.31	0.92	-73.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004963241	0	39	0.0	-38.33	306.24	1.61	-36.72
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004963242	0	37	0.0	-74.06	300.62	0.33	-73.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004963243	1	43	0.0	-53.04	321.32	1.20	-51.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004963244	0	39	0.0	-50.46	303.23	1.46	-49.00
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004963246	0	37	0.0	-50.17	294.42	1.12	-49.05
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC[NH2+]C1	REAL250004963248	0	43	0.0	-46.70	332.63	0.81	-45.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004963249	0	37	0.0	-48.94	294.90	0.92	-48.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004963250	0	40	0.0	-66.93	311.83	1.86	-65.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004963251	0	43	0.0	-79.49	338.27	1.54	-77.95
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963253	0	41	0.0	-42.28	325.82	1.01	-41.27
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963254	0	41	0.0	-47.98	338.28	0.27	-47.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004963255	0	33	0.0	-83.91	297.84	0.01	-83.90
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963256	0	41	0.0	-42.21	325.82	1.01	-41.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004963257	0	40	0.0	-63.76	323.62	1.45	-62.31
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004963258	0	39	0.0	-60.83	312.65	1.62	-59.21
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCC[NH2+]C1	REAL250004963259	0	45	0.0	-69.83	340.90	2.42	-67.41
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CC[NH2+]CC1	REAL250004963260	0	45	0.0	-72.83	341.07	2.45	-70.38
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004963261	0	35	0.0	-82.85	312.11	-1.52	-84.37
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004963262	0	37	0.0	-40.43	305.87	1.36	-39.07
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004963263	0	43	0.0	-63.90	323.78	2.11	-61.79
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004963264	0	37	0.0	-74.98	294.52	1.47	-73.51
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004963265	1	45	0.0	-46.39	333.25	1.53	-44.86
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963267	0	41	0.0	-51.29	312.58	0.02	-51.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004963268	0	42	0.0	-43.58	311.36	0.57	-43.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004963269	0	39	0.0	-84.66	322.45	1.05	-83.61
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004963270	0	39	0.0	-60.56	306.51	0.76	-59.80
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963271	1	39	0.0	-38.55	333.14	0.27	-38.28
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004963273	0	40	0.0	-92.60	329.62	2.07	-90.53
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]CC1	REAL250004963274	0	43	0.0	-56.44	332.65	0.57	-55.87
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]C1	REAL250004963275	0	40	0.0	-56.26	319.65	-0.11	-56.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004963276	1	39	0.0	-56.95	329.10	0.69	-56.26
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)[NH3+]	REAL250004963278	0	41	0.0	-45.42	304.88	0.53	-44.89
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963279	0	44	0.0	-39.75	322.25	0.92	-38.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004963280	1	36	0.0	-51.57	307.60	-0.09	-51.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004963281	0	39	0.0	-68.62	305.23	0.23	-68.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004963282	0	40	0.0	-51.36	315.23	1.88	-49.48
CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC[NH2+]1	REAL250004963283	0	39	0.0	-47.80	303.90	1.93	-45.87
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963284	0	42	0.0	-47.35	340.83	3.43	-43.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004963285	0	33	0.0	-78.75	289.47	-0.98	-79.73
CC(C)(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004963287	0	39	0.0	-76.96	334.92	0.80	-76.16
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963288	0	36	0.0	-70.00	294.93	-1.40	-71.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004963289	0	37	0.0	-85.32	305.63	0.40	-84.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004963290	1	40	0.0	-51.13	317.25	1.07	-50.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004963291	0	38	0.0	-82.74	317.08	2.05	-80.69
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963292	0	44	0.0	-47.12	329.07	1.03	-46.09
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963293	0	39	0.0	-57.43	309.52	1.30	-56.13
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004963294	0	43	0.0	-73.88	340.24	2.79	-71.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004963295	0	36	0.0	-64.24	293.43	0.64	-63.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004963296	0	37	0.0	-52.24	297.13	-2.17	-54.41
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004963298	0	39	0.0	-68.80	308.92	0.28	-68.52
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004963299	0	39	0.0	-46.39	298.04	0.26	-46.13
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004963300	0	39	0.0	-57.53	302.39	0.06	-57.47
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004963301	0	42	0.0	-48.02	315.33	0.73	-47.29
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004963302	0	39	0.0	-70.04	309.85	0.34	-69.70
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]1	REAL250004963303	0	39	0.0	-64.66	309.30	1.35	-63.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004963305	0	38	0.0	-36.79	297.48	1.69	-35.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004963306	0	40	0.0	-38.01	321.39	2.21	-35.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004963310	0	41	0.0	-47.34	311.08	0.03	-47.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004963311	0	40	0.0	-48.23	314.51	1.21	-47.02
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963313	0	40	0.0	-49.70	321.49	-0.30	-50.00
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004963314	0	37	0.0	-66.18	295.56	-0.78	-66.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004963316	0	40	0.0	-72.96	323.13	1.99	-70.97
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004963317	0	38	0.0	-56.99	303.61	-0.86	-57.85
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004963318	0	40	0.0	-59.66	305.03	-0.61	-60.27
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004963319	0	34	0.0	-48.47	276.43	-1.02	-49.49
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC(C[NH3+])=C1	REAL250004963321	0	36	0.0	-81.98	307.05	-0.33	-82.31
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)C[NH2+]CCO1	REAL250004963322	0	41	0.0	-48.96	327.13	-1.38	-50.34
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963323	0	36	0.0	-46.47	300.84	-0.91	-47.38
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004963324	0	39	0.0	-53.95	322.32	2.12	-51.83
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004963325	0	40	0.0	-60.04	320.32	1.89	-58.15
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCOCC1	REAL250004963326	0	43	0.0	-59.26	310.40	-0.06	-59.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004963327	1	32	0.0	-55.98	280.07	-4.54	-60.52
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004963328	0	33	0.0	-58.80	285.06	-0.66	-59.46
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004963329	0	40	0.0	-58.15	310.04	1.57	-56.58
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963330	0	40	0.0	-59.69	324.76	1.85	-57.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004963331	0	42	0.0	-69.41	315.98	0.79	-68.62
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963333	0	39	0.0	-55.27	310.23	1.18	-54.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004963334	0	39	0.0	-91.27	331.51	-0.44	-91.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004963335	0	41	0.0	-89.54	335.01	1.67	-87.87
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004963336	0	37	0.0	-72.44	296.51	1.45	-70.99
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004963337	0	37	0.0	-60.54	288.71	0.72	-59.82
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004963338	0	37	0.0	-49.52	295.22	1.44	-48.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004963339	0	35	0.0	-87.81	313.98	-1.43	-89.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004963342	0	36	0.0	-88.28	306.23	0.95	-87.33
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963344	1	38	0.0	-44.59	303.88	-0.12	-44.71
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004963347	1	40	0.0	-40.19	326.41	2.99	-37.20
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963348	0	41	0.0	-45.17	319.87	1.71	-43.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004963350	0	42	0.0	-43.26	342.18	2.47	-40.79
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004963351	0	41	0.0	-77.09	333.21	0.99	-76.10
CC(C)(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004963353	0	39	0.0	-40.85	320.98	1.71	-39.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004963354	0	36	0.0	-77.60	306.23	0.93	-76.67
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004963355	0	38	0.0	-74.49	311.72	0.21	-74.28
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004963360	0	39	0.0	-64.36	305.98	1.33	-63.03
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963362	1	38	0.0	-50.00	302.18	0.00	-50.00
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004963363	0	40	0.0	-65.49	316.49	1.90	-63.59
CC(C)(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004963364	0	33	0.0	-66.40	284.63	-4.30	-70.70
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004963365	0	38	0.0	-63.83	301.71	-1.51	-65.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004963366	0	39	0.0	-60.20	302.40	0.09	-60.11
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963368	0	38	0.0	-52.85	307.81	1.10	-51.75
COC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]CC1	REAL250004963369	0	40	0.0	-65.50	312.76	-0.37	-65.87
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963370	1	36	0.0	-48.25	309.97	-0.15	-48.40
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963372	1	36	0.0	-48.24	309.97	-0.15	-48.39
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963373	1	38	0.0	-45.18	299.36	0.21	-44.97
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004963374	0	42	0.0	-69.64	328.23	2.04	-67.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004963375	1	40	0.0	-43.01	318.09	3.46	-39.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004963376	0	34	0.0	-65.78	280.37	-0.67	-66.45
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004963378	0	42	0.0	-72.15	328.40	2.07	-70.08
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004963379	0	40	0.0	-71.49	322.52	0.97	-70.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004963380	1	31	0.0	-39.49	269.22	-0.10	-39.59
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963381	1	36	0.0	-47.47	298.91	-2.31	-49.78
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963382	1	38	0.0	-45.16	308.23	0.17	-44.99
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004963384	0	39	0.0	-50.77	305.90	1.31	-49.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004963385	0	39	0.0	-54.07	317.70	2.12	-51.95
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004963386	0	39	0.0	-54.56	302.03	0.99	-53.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004963387	0	39	0.0	-43.97	302.01	1.24	-42.73
CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]C1	REAL250004963388	0	39	0.0	-55.16	299.57	1.58	-53.58
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004963390	0	42	0.0	-66.73	343.30	2.43	-64.30
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004963392	0	39	0.0	-78.47	308.92	0.29	-78.18
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004963393	0	39	0.0	-60.14	302.38	0.09	-60.05
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963394	0	38	0.0	-41.92	299.48	-0.03	-41.95
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004963397	0	37	0.0	-40.61	297.34	-0.79	-41.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004963400	1	32	0.0	-82.54	292.48	-2.19	-84.73
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963401	0	38	0.0	-63.53	302.82	-0.40	-63.93
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004963404	0	42	0.0	-43.26	342.18	2.47	-40.79
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963406	0	39	0.0	-43.72	327.56	0.69	-43.03
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC[NH2+]1	REAL250004963408	0	40	0.0	-46.28	318.14	2.41	-43.87
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004963409	0	45	0.0	-51.66	328.41	1.35	-50.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004963411	0	39	0.0	-39.48	300.00	1.39	-38.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004963414	0	33	0.0	-81.85	289.16	-0.97	-82.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004963415	0	40	0.0	-60.33	318.20	3.16	-57.17
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004963416	0	37	0.0	-45.93	293.35	0.93	-45.00
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004963417	0	33	0.0	-55.46	275.59	-0.12	-55.58
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963418	0	38	0.0	-62.48	301.27	-1.82	-64.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004963419	0	40	0.0	-43.03	325.16	0.36	-42.67
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963420	0	42	0.0	-63.12	339.07	-1.75	-64.87
CC(C)(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004963421	0	42	0.0	-43.29	342.18	2.47	-40.82
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C([NH3+])C1=CC=CC=C1	REAL250004963423	0	42	0.0	-38.61	337.75	2.21	-36.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004963424	0	40	0.0	-79.90	326.37	2.98	-76.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004963425	0	40	0.0	-71.49	320.77	2.92	-68.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004963426	1	45	0.0	-46.65	342.83	1.96	-44.69
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004963429	0	37	0.0	-59.63	299.82	1.05	-58.58
CC(C)(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004963431	0	38	0.0	-69.47	293.66	-0.23	-69.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004963432	0	37	0.0	-60.64	302.27	1.20	-59.44
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004963434	0	36	0.0	-72.99	297.39	0.70	-72.29
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004963435	0	40	0.0	-48.32	320.14	2.22	-46.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004963436	0	34	0.0	-70.69	296.57	-1.86	-72.55
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963440	0	44	0.0	-39.86	335.59	2.30	-37.56
C[NH2+]C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CN(C)N=C1	REAL250004963441	1	39	0.0	-45.35	326.73	0.36	-44.99
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963442	0	40	0.0	-56.41	322.05	-0.38	-56.79
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963443	1	41	0.0	-46.35	321.21	0.77	-45.58
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963444	0	38	0.0	-41.38	308.37	1.45	-39.93
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963446	0	38	0.0	-40.37	307.47	1.29	-39.08
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004963448	0	37	0.0	-70.28	300.25	-0.10	-70.38
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963449	0	39	0.0	-57.79	304.66	1.21	-56.58
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004963450	0	35	0.0	-85.52	305.78	-2.67	-88.19
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004963451	0	34	0.0	-65.80	280.37	-0.67	-66.47
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004963453	0	40	0.0	-38.61	327.81	2.87	-35.74
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004963454	0	37	0.0	-45.36	294.38	-0.91	-46.27
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004963456	0	39	0.0	-66.65	312.16	1.41	-65.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004963457	0	37	0.0	-82.72	309.32	2.22	-80.50
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963459	1	39	0.0	-45.63	321.04	0.73	-44.90
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004963460	0	34	0.0	-65.83	280.37	-0.67	-66.50
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963461	0	41	0.0	-40.53	312.88	0.47	-40.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004963462	0	39	0.0	-57.14	300.12	1.11	-56.03
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004963464	0	43	0.0	-62.84	343.85	1.68	-61.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004963466	0	39	0.0	-50.47	301.06	1.40	-49.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004963468	0	36	0.0	-43.21	297.73	0.98	-42.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004963469	0	39	0.0	-71.41	299.62	1.09	-70.32
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963470	0	39	0.0	-41.40	309.60	1.43	-39.97
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004963471	0	39	0.0	-56.07	298.33	1.20	-54.87
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004963472	0	35	0.0	-69.37	301.56	-0.91	-70.28
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963473	0	38	0.0	-67.38	311.96	1.30	-66.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004963474	0	38	0.0	-85.25	327.29	-1.91	-87.16
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004963475	0	39	0.0	-87.14	323.91	1.67	-85.47
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963479	1	41	0.0	-45.38	325.79	0.69	-44.69
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004963480	0	39	0.0	-63.85	309.68	0.34	-63.51
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004963481	0	40	0.0	-62.02	304.60	1.45	-60.57
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963482	0	41	0.0	-40.54	312.88	0.46	-40.08
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004963483	0	42	0.0	-39.39	329.94	1.95	-37.44
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004963484	1	31	0.0	-39.49	269.22	-0.10	-39.59
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004963485	0	43	0.0	-58.93	333.82	2.71	-56.22
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963487	1	39	0.0	-53.89	308.99	0.37	-53.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004963488	1	42	0.0	-52.57	317.69	1.03	-51.54
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004963490	1	37	0.0	-47.57	294.97	-1.93	-49.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004963491	0	37	0.0	-44.39	314.76	1.49	-42.90
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963492	0	41	0.0	-41.73	317.49	0.61	-41.12
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004963493	0	42	0.0	-59.12	328.47	2.32	-56.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004963494	0	39	0.0	-90.94	327.74	1.73	-89.21
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963495	1	38	0.0	-55.00	320.69	-0.57	-55.57
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004963497	0	42	0.0	-64.81	328.10	1.15	-63.66
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004963499	0	34	0.0	-40.80	276.39	-2.73	-43.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004963500	1	35	0.0	-43.39	276.44	-0.75	-44.14
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963501	0	36	0.0	-40.85	297.27	-2.21	-43.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004963502	0	37	0.0	-60.38	297.06	1.38	-59.00
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963503	0	38	0.0	-44.22	315.98	-0.49	-44.71
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963504	1	39	0.0	-54.78	303.30	0.29	-54.49
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963506	0	39	0.0	-60.57	304.78	0.81	-59.76
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963507	0	35	0.0	-43.82	296.75	-2.45	-46.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004963508	0	42	0.0	-63.04	313.31	1.41	-61.63
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004963509	0	35	0.0	-76.61	301.25	-0.88	-77.49
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC(C[NH3+])=N1	REAL250004963511	1	35	0.0	-79.25	309.93	-1.36	-80.61
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004963512	0	40	0.0	-57.42	313.24	-0.88	-58.30
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004963513	0	42	0.0	-59.06	328.47	2.32	-56.74
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004963514	1	42	0.0	-53.81	326.86	0.79	-53.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004963516	0	38	0.0	-75.60	312.62	-1.60	-77.20
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963517	1	37	0.0	-57.49	304.37	-1.87	-59.36
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004963518	0	42	0.0	-58.76	316.09	0.75	-58.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004963519	0	42	0.0	-66.00	325.37	1.65	-64.35
CC(C)(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004963520	0	42	0.0	-53.79	326.28	1.25	-52.54
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004963521	0	36	0.0	-54.60	300.92	0.66	-53.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004963522	0	37	0.0	-77.40	301.01	-1.00	-78.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004963523	0	37	0.0	-74.69	306.59	1.19	-73.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004963527	0	40	0.0	-60.68	313.62	1.47	-59.21
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004963528	0	39	0.0	-60.43	312.75	1.55	-58.88
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004963529	0	43	0.0	-68.12	329.10	-0.95	-69.07
CC(C)(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004963530	0	43	0.0	-83.19	343.22	0.63	-82.56
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963531	1	38	0.0	-45.19	308.23	0.17	-45.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004963534	1	43	0.0	-44.55	337.87	1.72	-42.83
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004963535	0	40	0.0	-70.35	317.33	-1.51	-71.86
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004963536	0	42	0.0	-58.12	327.29	1.81	-56.31
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC(OC)C1	REAL250004963538	0	40	0.0	-54.47	320.24	-0.13	-54.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004963539	1	43	0.0	-50.64	317.22	-0.71	-51.35
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004963540	1	37	0.0	-52.62	300.03	-3.63	-56.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004963541	0	42	0.0	-39.30	322.60	2.00	-37.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004963542	0	35	0.0	-47.86	286.72	-1.53	-49.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004963543	0	43	0.0	-61.60	321.17	2.13	-59.47
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963544	0	42	0.0	-48.74	336.85	3.14	-45.60
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004963545	1	45	0.0	-44.79	345.51	1.78	-43.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004963550	0	37	0.0	-65.98	305.55	-0.77	-66.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004963551	0	40	0.0	-82.63	310.87	0.61	-82.02
CC(C)(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004963552	0	45	0.0	-42.75	346.68	2.06	-40.69
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004963553	0	33	0.0	-45.60	291.21	-0.11	-45.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004963554	1	43	0.0	-39.37	337.67	0.29	-39.08
CC(C)(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004963555	0	37	0.0	-70.43	305.78	0.26	-70.17
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004963556	0	40	0.0	-61.47	319.16	1.93	-59.54
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004963557	0	40	0.0	-47.12	305.74	1.52	-45.60
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963559	0	40	0.0	-70.69	319.62	0.46	-70.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004963560	0	33	0.0	-52.24	285.57	-1.07	-53.31
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004963561	0	43	0.0	-38.84	337.00	2.66	-36.18
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004963562	0	40	0.0	-40.65	312.30	1.85	-38.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004963563	0	45	0.0	-40.78	338.18	1.96	-38.82
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963564	0	39	0.0	-63.02	309.03	1.22	-61.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004963565	0	42	0.0	-72.98	320.12	1.15	-71.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004963566	0	40	0.0	-39.21	321.74	2.14	-37.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004963568	1	36	0.0	-50.32	307.00	0.04	-50.28
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963569	1	37	0.0	-50.75	303.97	-1.91	-52.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004963570	0	43	0.0	-61.31	331.82	2.17	-59.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004963572	1	40	0.0	-46.88	317.75	-1.16	-48.04
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963573	1	39	0.0	-63.32	325.37	-0.42	-63.74
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963574	0	39	0.0	-42.84	298.46	1.36	-41.48
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004963575	0	37	0.0	-42.65	303.02	0.17	-42.48
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963576	0	39	0.0	-63.05	309.02	1.22	-61.83
CC(C)(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004963577	0	33	0.0	-75.46	291.75	-0.79	-76.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004963578	0	36	0.0	-40.85	296.35	1.02	-39.83
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C[NH2+]C1	REAL250004963579	0	37	0.0	-60.18	302.96	0.56	-59.62
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004963580	0	40	0.0	-86.54	326.39	2.98	-83.56
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004963581	0	42	0.0	-61.44	323.89	1.60	-59.84
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]CC1	REAL250004963582	0	43	0.0	-66.93	322.99	1.82	-65.11
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004963583	0	43	0.0	-42.00	331.21	2.25	-39.75
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C[NH2+]1	REAL250004963584	0	39	0.0	-42.66	303.10	1.43	-41.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004963585	0	35	0.0	-46.28	308.72	1.15	-45.13
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004963586	0	43	0.0	-46.61	322.15	2.47	-44.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004963587	0	43	0.0	-39.30	332.46	2.64	-36.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004963588	0	33	0.0	-49.38	283.94	-1.14	-50.52
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004963589	0	43	0.0	-61.17	341.78	2.72	-58.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004963591	1	43	0.0	-46.49	326.33	1.75	-44.74
CC1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)[NH2+]C1	REAL250004963592	0	39	0.0	-40.21	309.60	1.40	-38.81
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963593	0	35	0.0	-52.89	301.44	-1.18	-54.07
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963594	1	38	0.0	-50.11	294.62	-0.23	-50.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004963595	0	40	0.0	-41.68	317.29	1.78	-39.90
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004963597	0	36	0.0	-60.55	294.23	0.47	-60.08
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)[NH2+]C1	REAL250004963598	0	39	0.0	-45.58	302.07	1.18	-44.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004963599	0	43	0.0	-52.09	333.10	2.43	-49.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004963600	1	36	0.0	-60.95	302.74	0.01	-60.94
CC(C)(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004963601	0	36	0.0	-68.29	301.98	-1.97	-70.26
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963602	0	41	0.0	-47.95	338.29	0.27	-47.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004963603	0	37	0.0	-43.68	298.19	1.47	-42.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004963604	0	41	0.0	-76.69	330.32	2.56	-74.13
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004963605	0	42	0.0	-81.33	327.18	1.05	-80.28
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004963606	1	42	0.0	-52.11	311.18	0.48	-51.63
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004963607	0	45	0.0	-52.68	334.09	2.13	-50.55
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004963608	0	40	0.0	-46.08	305.11	1.69	-44.39
CC(C)(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004963610	0	37	0.0	-69.86	305.70	0.30	-69.56
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004963612	0	39	0.0	-73.59	316.50	0.61	-72.98
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]CC1	REAL250004963613	0	41	0.0	-56.39	317.85	2.35	-54.04
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2	REAL250004963616	0	41	0.0	-76.18	330.30	-0.99	-77.17
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963618	1	35	0.0	-38.87	298.38	-1.23	-40.10
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004963619	0	43	0.0	-59.58	337.82	2.59	-56.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004963622	0	40	0.0	-63.47	326.28	1.05	-62.42
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)[NH2+]1	REAL250004963623	0	39	0.0	-38.33	309.29	1.61	-36.72
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1[NH3+]	REAL250004963624	0	40	0.0	-44.73	303.67	1.43	-43.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004963625	0	40	0.0	-72.88	308.94	2.32	-70.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004963627	0	40	0.0	-63.60	313.05	1.50	-62.10
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963628	0	38	0.0	-64.66	305.14	0.18	-64.48
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004963629	0	42	0.0	-61.91	340.60	2.16	-59.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004963630	1	40	0.0	-52.29	311.86	0.84	-51.45
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004963631	0	39	0.0	-78.14	328.61	1.52	-76.62
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004963632	0	39	0.0	-68.80	308.92	0.28	-68.52
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004963635	0	43	0.0	-73.13	335.25	1.21	-71.92
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CC[NH2+]C1	REAL250004963636	0	39	0.0	-66.35	308.75	1.09	-65.26
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004963637	0	39	0.0	-42.42	310.54	1.08	-41.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004963638	0	39	0.0	-41.48	310.71	1.15	-40.33
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004963639	0	37	0.0	-51.44	297.69	-1.54	-52.98
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004963640	0	36	0.0	-70.25	302.44	0.39	-69.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004963641	0	42	0.0	-58.69	326.37	1.57	-57.12
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963642	0	41	0.0	-55.04	315.33	0.89	-54.15
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004963643	0	42	0.0	-58.66	320.47	1.90	-56.76
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004963644	0	43	0.0	-41.32	333.33	2.52	-38.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004963645	1	39	0.0	-45.76	304.44	0.60	-45.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004963646	0	40	0.0	-59.89	317.82	1.52	-58.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004963647	1	42	0.0	-46.04	334.02	0.96	-45.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004963648	1	43	0.0	-46.51	342.60	1.71	-44.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004963649	0	43	0.0	-46.75	319.46	1.07	-45.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004963652	0	43	0.0	-54.09	335.69	1.32	-52.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004963653	0	39	0.0	-57.08	306.15	1.31	-55.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004963654	0	43	0.0	-84.37	328.87	0.99	-83.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004963656	0	40	0.0	-44.71	313.49	1.63	-43.08
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004963657	0	39	0.0	-71.54	309.00	0.13	-71.41
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004963658	0	41	0.0	-72.07	316.22	2.32	-69.75
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963660	1	42	0.0	-47.36	341.04	-0.59	-47.95
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963661	1	39	0.0	-47.35	320.76	-1.35	-48.70
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004963662	0	39	0.0	-41.55	310.72	1.13	-40.42
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004963663	1	43	0.0	-47.36	334.53	-0.41	-47.77
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004963664	0	36	0.0	-57.75	302.77	-4.29	-62.04
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004963665	0	37	0.0	-67.53	302.52	-1.95	-69.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004963666	0	39	0.0	-66.97	305.96	1.32	-65.65
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963667	1	41	0.0	-42.93	314.39	0.61	-42.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004963669	0	36	0.0	-43.54	300.21	0.94	-42.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004963670	0	43	0.0	-54.78	323.69	1.00	-53.78
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004963671	0	39	0.0	-68.80	308.91	0.28	-68.52
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963672	0	40	0.0	-79.45	321.45	-1.38	-80.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004963673	0	43	0.0	-60.96	326.75	1.87	-59.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004963675	0	39	0.0	-68.66	314.28	1.33	-67.33
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004963676	0	42	0.0	-78.10	319.06	0.74	-77.36
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004963677	0	40	0.0	-72.30	326.19	-0.93	-73.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004963681	0	35	0.0	-83.14	302.16	-0.98	-84.12
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004963682	0	40	0.0	-55.36	320.67	2.88	-52.48
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004963683	0	42	0.0	-61.01	343.66	2.01	-59.00
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004963684	0	43	0.0	-60.88	313.12	1.39	-59.49
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C[C@@H]2O1	REAL250004963685	0	41	0.0	-37.87	323.55	0.22	-37.65
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004963686	1	32	0.0	-83.61	283.65	-1.74	-85.35
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004963687	1	43	0.0	-47.40	319.02	1.54	-45.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004963688	0	42	0.0	-56.54	324.76	1.16	-55.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004963689	0	40	0.0	-62.86	310.94	1.97	-60.89
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004963691	0	40	0.0	-71.74	314.90	-0.24	-71.98
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004963692	0	40	0.0	-42.67	300.63	0.95	-41.72
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004963693	0	43	0.0	-75.55	333.03	2.34	-73.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004963694	0	40	0.0	-43.34	310.87	2.43	-40.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004963697	1	43	0.0	-47.86	319.10	1.59	-46.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004963698	1	37	0.0	-55.15	304.11	0.54	-54.61
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004963700	0	39	0.0	-70.24	330.74	-0.34	-70.58
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=C1C[NH3+]	REAL250004963701	0	42	0.0	-90.50	339.30	1.98	-88.52
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963702	0	40	0.0	-49.09	314.47	-0.45	-49.54
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004963703	0	40	0.0	-73.24	321.69	-1.26	-74.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004963704	0	42	0.0	-51.64	338.93	2.81	-48.83
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963705	0	41	0.0	-42.08	321.47	0.74	-41.34
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004963706	0	37	0.0	-49.19	294.64	-0.17	-49.36
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004963707	0	33	0.0	-70.01	287.91	-2.85	-72.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004963707	1	33	0.0	-86.13	287.81	-2.83	-88.96
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004963708	0	39	0.0	-38.37	306.26	1.61	-36.76
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004963709	0	40	0.0	-69.71	312.11	1.49	-68.22
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963710	0	38	0.0	-41.91	299.48	-0.02	-41.93
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963711	0	38	0.0	-41.94	299.48	-0.02	-41.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004963712	0	39	0.0	-38.37	306.26	1.61	-36.76
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004963713	0	37	0.0	-49.65	301.67	0.83	-48.82
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963715	0	41	0.0	-43.42	321.35	0.58	-42.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004963716	0	39	0.0	-66.98	305.96	1.31	-65.67
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004963717	0	43	0.0	-65.76	327.85	2.12	-63.64
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004963718	1	35	0.0	-51.13	304.87	-0.22	-51.35
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C(C[NH3+])S1	REAL250004963719	1	35	0.0	-81.37	309.52	-1.44	-82.81
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004963720	0	37	0.0	-67.86	298.73	1.11	-66.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004963721	0	40	0.0	-57.07	319.17	1.47	-55.60
CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC[NH2+]C1	REAL250004963722	0	42	0.0	-42.78	311.45	2.34	-40.44
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004963723	0	40	0.0	-62.56	316.79	2.52	-60.04
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004963724	0	37	0.0	-44.45	289.23	-2.04	-46.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004963725	0	42	0.0	-68.69	320.79	1.38	-67.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004963726	1	40	0.0	-46.99	315.37	1.29	-45.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004963727	1	37	0.0	-43.62	290.66	1.14	-42.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004963729	0	35	0.0	-74.99	291.79	-2.55	-77.54
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004963732	0	40	0.0	-64.82	311.02	1.52	-63.30
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004963733	0	43	0.0	-63.15	323.61	2.34	-60.81
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004963734	0	35	0.0	-64.18	312.64	-1.27	-65.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004963735	1	32	0.0	-79.84	292.92	-1.94	-81.78
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963736	0	36	0.0	-70.46	305.22	-1.00	-71.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004963737	0	45	0.0	-57.41	342.87	2.52	-54.89
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963738	0	44	0.0	-55.79	331.01	1.48	-54.31
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004963741	0	43	0.0	-72.74	343.96	1.69	-71.05
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004963742	0	43	0.0	-74.34	332.73	2.37	-71.97
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004963743	0	39	0.0	-55.13	304.34	0.95	-54.18
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004963744	0	43	0.0	-73.83	340.20	2.76	-71.07
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963745	0	35	0.0	-69.93	290.29	-0.80	-70.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004963746	0	35	0.0	-86.93	305.17	-0.97	-87.90
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004963747	0	38	0.0	-42.36	315.89	-0.09	-42.45
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004963748	0	37	0.0	-58.41	296.23	-0.07	-58.48
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004963749	0	37	0.0	-72.95	295.46	1.09	-71.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004963750	0	37	0.0	-69.96	301.65	-1.97	-71.93
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004963751	0	40	0.0	-59.62	314.41	-1.37	-60.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004963752	0	40	0.0	-74.31	310.10	0.92	-73.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004963753	0	37	0.0	-70.29	294.44	1.33	-68.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004963754	0	40	0.0	-60.61	313.40	1.48	-59.13
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004963755	0	37	0.0	-70.35	304.67	0.47	-69.88
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004963756	0	45	0.0	-64.02	333.05	2.13	-61.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004963757	0	40	0.0	-94.32	324.28	2.05	-92.27
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004963758	0	38	0.0	-49.04	297.77	-1.00	-50.04
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004963760	0	40	0.0	-66.31	315.38	0.63	-65.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004963761	0	39	0.0	-52.96	312.35	1.16	-51.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004963762	1	34	0.0	-71.21	292.17	0.24	-70.97
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004963763	0	40	0.0	-68.54	317.58	0.91	-67.63
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004963764	0	39	0.0	-54.85	305.53	0.96	-53.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004963765	0	40	0.0	-61.40	316.81	0.54	-60.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004963766	0	39	0.0	-67.64	310.33	0.18	-67.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004963767	0	37	0.0	-56.87	293.66	0.99	-55.88
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004963768	0	40	0.0	-72.16	305.03	1.72	-70.44
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004963769	0	37	0.0	-56.22	300.16	1.03	-55.19
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004963770	0	39	0.0	-53.55	316.20	1.03	-52.52
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963771	0	42	0.0	-60.34	326.71	1.52	-58.82
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004963772	0	36	0.0	-79.67	299.03	-0.21	-79.88
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004963773	0	36	0.0	-70.37	300.09	-0.15	-70.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004963774	0	41	0.0	-61.55	325.84	1.08	-60.47
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004963775	0	36	0.0	-37.63	303.21	0.99	-36.64
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004963776	0	39	0.0	-45.34	317.33	-1.23	-46.57
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004963777	0	40	0.0	-52.16	310.48	0.71	-51.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004963779	1	40	0.0	-48.94	314.26	-0.95	-49.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004963780	0	44	0.0	-82.96	342.47	-1.53	-84.49
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963782	1	37	0.0	-40.03	296.73	-0.53	-40.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004963783	0	41	0.0	-78.92	327.30	-1.06	-79.98
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004963784	0	37	0.0	-41.84	291.84	1.11	-40.73
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963785	0	40	0.0	-43.83	321.45	-0.18	-44.01
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963786	0	40	0.0	-42.01	324.92	-0.02	-42.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004963787	1	40	0.0	-46.79	319.32	1.34	-45.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004963788	0	36	0.0	-82.33	310.78	-1.17	-83.50
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)CCC[NH3+])CC1	REAL250004963789	0	40	0.0	-71.48	324.32	-1.30	-72.78
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])CC1	REAL250004963790	1	37	0.0	-51.17	301.99	-2.06	-53.23
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963791	1	40	0.0	-49.65	321.55	-1.27	-50.92
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963793	0	37	0.0	-48.36	304.71	-0.70	-49.06
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963795	0	40	0.0	-60.66	325.26	-0.20	-60.86
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])CC1	REAL250004963796	0	40	0.0	-48.39	321.67	-1.20	-49.59
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])CC1	REAL250004963797	1	37	0.0	-51.40	303.08	-2.09	-53.49
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963798	0	40	0.0	-47.38	319.89	-0.27	-47.65
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])CC1	REAL250004963799	1	37	0.0	-50.88	302.69	-2.03	-52.91
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963800	0	40	0.0	-46.96	326.39	0.15	-46.81
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963801	0	40	0.0	-47.16	320.59	-0.24	-47.40
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])CC1	REAL250004963802	0	40	0.0	-66.11	320.90	-1.40	-67.51
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])CC1	REAL250004963803	0	40	0.0	-49.68	320.65	-1.25	-50.93
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])CC1	REAL250004963804	0	40	0.0	-48.59	319.97	-1.28	-49.87
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963805	1	40	0.0	-50.07	320.83	-1.32	-51.39
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963806	0	40	0.0	-47.41	320.60	-0.23	-47.64
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CC1	REAL250004963810	0	38	0.0	-70.11	313.09	-1.34	-71.45
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963811	0	42	0.0	-55.86	325.51	1.11	-54.75
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCOCC1	REAL250004963812	0	41	0.0	-42.14	315.47	-0.44	-42.58
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCCCC1	REAL250004963813	0	43	0.0	-41.03	324.80	1.95	-39.08
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3CCC3)CC12	REAL250004963814	0	38	0.0	-74.61	296.59	0.89	-73.72
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004963815	0	37	0.0	-38.52	292.77	1.59	-36.93
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)[C@H]2C[C@H]21	REAL250004963816	0	35	0.0	-74.53	287.52	0.32	-74.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2CCC1CC2	REAL250004963817	1	41	0.0	-52.38	307.93	1.19	-51.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004963818	0	37	0.0	-49.12	289.56	1.49	-47.63
O=C([N-]S(=O)(=O)C1CCC1)C12CCC1CC[NH2+]2	REAL250004963820	0	35	0.0	-49.31	280.18	1.23	-48.08
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]C1	REAL250004963822	0	41	0.0	-47.55	319.23	0.80	-46.75
O=C([N-]S(=O)(=O)C1CCC1)C12CCC(C[NH2+]1)C2	REAL250004963823	0	35	0.0	-48.43	281.27	0.92	-47.51
O=C([N-]S(=O)(=O)C1CCC1)C12CC1C[NH2+]CCC2	REAL250004963824	0	38	0.0	-67.35	298.34	1.83	-65.52
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004963825	0	41	0.0	-80.09	324.85	1.56	-78.53
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963827	0	39	0.0	-42.54	312.43	0.99	-41.55
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963828	0	39	0.0	-48.28	324.69	0.27	-48.01
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004963829	0	31	0.0	-84.23	284.45	-0.01	-84.24
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963830	0	39	0.0	-42.39	312.42	0.99	-41.40
N#CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC[NH2+]CC1	REAL250004963831	0	38	0.0	-64.22	310.21	1.43	-62.79
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004963832	0	37	0.0	-61.03	299.25	1.60	-59.43
CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCC[NH2+]C1	REAL250004963833	0	43	0.0	-69.96	327.51	2.40	-67.56
CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CC[NH2+]CC1	REAL250004963834	0	43	0.0	-73.30	327.48	2.45	-70.85
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004963835	0	33	0.0	-83.44	298.71	-1.54	-84.98
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004963836	0	35	0.0	-40.59	292.49	1.34	-39.25
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1CCC1	REAL250004963837	0	41	0.0	-67.44	297.20	1.61	-65.83
O=C([N-]S(=O)(=O)C1CCC1)C1=CCC[NH2+]CC1	REAL250004963838	0	35	0.0	-75.03	281.11	1.45	-73.58
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCCCC1	REAL250004963839	1	43	0.0	-46.68	319.90	1.49	-45.19
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963841	0	39	0.0	-50.92	298.97	0.02	-50.90
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963842	0	40	0.0	-41.76	299.55	0.69	-41.07
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2CC[NH2+]CC2=N1	REAL250004963843	0	37	0.0	-85.15	309.05	1.03	-84.12
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963844	0	37	0.0	-59.38	291.73	0.77	-58.61
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963845	1	37	0.0	-38.82	319.75	0.26	-38.56
[NH3+]C1CC2=CC=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=C2C1	REAL250004963847	0	38	0.0	-93.29	316.21	2.05	-91.24
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]CC1	REAL250004963848	0	41	0.0	-57.05	319.27	0.55	-56.50
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]C1	REAL250004963849	0	38	0.0	-56.56	306.35	-0.15	-56.71
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963850	1	37	0.0	-56.83	315.48	0.69	-56.14
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)[NH3+]	REAL250004963852	0	39	0.0	-50.66	295.85	0.81	-49.85
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963853	0	42	0.0	-40.65	309.13	0.87	-39.78
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963854	1	34	0.0	-51.52	293.98	-0.10	-51.62
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963855	0	37	0.0	-68.99	291.54	0.24	-68.75
O=C([N-]S(=O)(=O)C1CCC1)C1CC12CCC[NH2+]C2	REAL250004963856	0	38	0.0	-50.72	304.33	1.95	-48.77
CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]1	REAL250004963857	0	37	0.0	-47.45	290.81	1.75	-45.70
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963858	0	40	0.0	-48.73	327.76	3.43	-45.30
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CO1	REAL250004963859	0	31	0.0	-79.24	276.07	-0.99	-80.23
O=C([N-]S(=O)(=O)C1CCC1)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004963860	0	38	0.0	-69.88	316.51	-0.21	-70.09
O=C([N-]S(=O)(=O)C1CCC1)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004963860	1	38	0.0	-88.14	317.36	-0.05	-88.19
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963862	0	37	0.0	-77.32	321.32	0.79	-76.53
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963863	0	34	0.0	-70.49	281.30	-1.44	-71.93
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)C2	REAL250004963864	0	35	0.0	-85.54	292.15	0.38	-85.16
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2(CCC2)C1	REAL250004963865	1	38	0.0	-50.36	304.21	1.06	-49.30
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCC1	REAL250004963866	0	36	0.0	-84.28	303.47	2.03	-82.25
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963867	0	42	0.0	-50.80	317.50	0.79	-50.01
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963868	0	37	0.0	-59.28	298.02	1.39	-57.89
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004963869	0	41	0.0	-74.51	326.74	2.76	-71.75
O=C([N-]S(=O)(=O)C1CCC1)C(F)C1CC[NH2+]C1	REAL250004963870	0	34	0.0	-53.48	279.88	0.54	-52.94
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963871	0	35	0.0	-51.97	283.74	-2.18	-54.15
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004963873	0	37	0.0	-69.32	295.23	0.27	-69.05
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963874	0	37	0.0	-46.69	284.66	0.24	-46.45
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004963875	0	37	0.0	-58.39	288.90	0.04	-58.35
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963876	0	40	0.0	-47.39	301.44	0.84	-46.55
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963877	0	37	0.0	-69.67	296.09	0.37	-69.30
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]1	REAL250004963878	0	37	0.0	-64.80	295.89	1.32	-63.48
O=C([N-]S(=O)(=O)C1CCC1)C1CC2C=CC1[NH2+]C2	REAL250004963880	0	36	0.0	-60.50	286.88	1.35	-59.15
O=C([N-]S(=O)(=O)C1CCC1)C1CCC(C2CC2)[NH2+]1	REAL250004963881	0	38	0.0	-37.85	308.18	2.20	-35.65
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CC12CCOCC2	REAL250004963886	0	39	0.0	-47.29	298.36	0.03	-47.26
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CC12CCCC2	REAL250004963887	0	38	0.0	-48.39	300.91	1.21	-47.18
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004963889	0	38	0.0	-46.21	308.51	-0.41	-46.62
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963890	0	35	0.0	-65.45	282.63	-0.78	-66.23
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004963892	0	38	0.0	-73.38	309.74	1.97	-71.41
O=C([N-]S(=O)(=O)C1CCC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004963893	0	36	0.0	-58.08	290.24	-0.85	-58.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCOC1	REAL250004963894	0	38	0.0	-58.57	293.48	-0.65	-59.22
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)OC(C[NH3+])=C1	REAL250004963896	0	34	0.0	-82.38	293.66	-0.34	-82.72
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)C[NH2+]CCO1	REAL250004963897	0	39	0.0	-49.64	313.53	-1.39	-51.03
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963898	0	34	0.0	-46.97	287.92	-0.90	-47.87
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCC1	REAL250004963899	0	37	0.0	-53.97	308.72	2.12	-51.85
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1CCC1	REAL250004963900	0	38	0.0	-60.19	306.37	1.92	-58.27
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCOCC1	REAL250004963901	0	41	0.0	-40.85	302.40	0.15	-40.70
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=CO1	REAL250004963902	1	30	0.0	-56.87	266.70	-4.54	-61.41
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1(F)F	REAL250004963903	0	31	0.0	-59.55	271.69	-0.68	-60.23
O=C([N-]S(=O)(=O)C1CCC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004963904	0	38	0.0	-58.82	296.39	1.57	-57.25
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963905	0	38	0.0	-62.77	312.34	1.85	-60.92
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963906	0	40	0.0	-69.67	302.51	0.77	-68.90
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963908	0	37	0.0	-55.27	296.55	1.17	-54.10
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004963909	0	37	0.0	-91.59	318.13	-0.45	-92.04
N#CC1C[NH2+]CC12CC(C(=O)[N-]S(=O)(=O)C1CCC1)C2	REAL250004963910	0	39	0.0	-81.27	320.35	1.66	-79.61
O=C([N-]S(=O)(=O)C1CCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004963911	0	35	0.0	-36.47	271.93	1.87	-34.60
[NH3+]C1CCCN2N=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=C12	REAL250004963912	0	38	0.0	-84.75	315.55	-0.59	-85.34
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004963913	0	35	0.0	-60.63	275.21	0.72	-59.91
O=C([N-]S(=O)(=O)C1CCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004963914	0	35	0.0	-48.92	281.78	1.44	-47.48
[NH3+]CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004963915	0	33	0.0	-88.30	300.60	-1.44	-89.74
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004963918	0	34	0.0	-88.90	292.84	0.92	-87.98
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004963921	1	38	0.0	-40.39	312.98	2.99	-37.40
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963922	0	39	0.0	-44.65	303.04	1.70	-42.95
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCC1)CC1=CC=CC=C1	REAL250004963924	0	40	0.0	-43.43	328.58	2.46	-40.97
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963925	0	39	0.0	-77.42	319.62	0.98	-76.44
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004963926	0	37	0.0	-41.27	307.37	1.71	-39.56
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004963927	0	34	0.0	-78.41	292.84	0.92	-77.49
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCC1	REAL250004963932	0	37	0.0	-64.93	292.57	1.31	-63.62
O=C([N-]S(=O)(=O)C1CCC1)C1CC12CC[NH2+]CC2	REAL250004963934	0	38	0.0	-67.10	301.73	1.93	-65.17
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCC1	REAL250004963935	0	36	0.0	-64.43	288.32	-1.54	-65.97
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004963936	0	37	0.0	-60.65	288.98	0.08	-60.57
COC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]CC1	REAL250004963938	0	38	0.0	-53.13	293.73	-0.61	-53.74
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963939	1	34	0.0	-48.34	296.57	-0.16	-48.50
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963941	1	34	0.0	-48.53	296.58	-0.16	-48.69
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004963942	0	40	0.0	-69.06	315.00	2.04	-67.02
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CCC2=CC=CC=C21	REAL250004963943	1	38	0.0	-43.37	306.84	3.55	-39.82
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCC1	REAL250004963945	0	40	0.0	-72.54	315.01	2.05	-70.49
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004963946	0	38	0.0	-70.48	309.32	0.96	-69.52
O=C([N-]S(=O)(=O)C1CCC1)C1CSC[NH2+]1	REAL250004963947	1	29	0.0	-39.62	255.83	-0.12	-39.74
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963948	1	34	0.0	-47.55	285.31	-2.32	-49.87
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004963950	0	37	0.0	-67.38	292.57	1.30	-66.08
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004963951	0	37	0.0	-60.83	308.87	1.33	-59.50
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]CC1	REAL250004963952	0	37	0.0	-55.13	288.64	1.00	-54.13
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]C1	REAL250004963953	0	37	0.0	-44.60	288.60	1.22	-43.38
CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]C1	REAL250004963954	0	37	0.0	-51.36	289.77	1.62	-49.74
[NH3+]C(CCC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004963956	0	40	0.0	-66.71	329.71	2.42	-64.29
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004963958	0	37	0.0	-78.88	295.25	0.28	-78.60
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004963959	0	37	0.0	-60.75	288.90	0.07	-60.68
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004963961	0	35	0.0	-40.73	283.93	-0.81	-41.54
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004963963	1	30	0.0	-82.80	279.09	-2.19	-84.99
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CCC1)CC1=CC=CC=C1	REAL250004963968	0	40	0.0	-43.46	328.78	2.45	-41.01
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963970	0	37	0.0	-43.96	313.96	0.69	-43.27
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]1	REAL250004963972	0	38	0.0	-45.99	304.70	2.40	-43.59
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CCCCC1	REAL250004963973	0	43	0.0	-57.81	315.03	1.34	-56.47
O=C([N-]S(=O)(=O)C1CCC1)C1CCCCC[NH2+]1	REAL250004963975	0	37	0.0	-39.69	286.57	1.38	-38.31
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004963978	0	31	0.0	-82.09	275.77	-0.99	-83.08
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC2=CC=CC=C21	REAL250004963979	0	38	0.0	-60.79	306.77	3.22	-57.57
O=C([N-]S(=O)(=O)C1CCC1)C12CCC(CC1)[NH2+]2	REAL250004963980	0	35	0.0	-47.53	281.28	0.83	-46.70
O=C([N-]S(=O)(=O)C1CCC1)C1(F)CC[NH2+]C1	REAL250004963981	0	31	0.0	-56.07	261.92	-0.14	-56.21
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963982	0	36	0.0	-62.52	287.80	-1.83	-64.35
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1CCC1	REAL250004963983	0	38	0.0	-42.96	311.57	0.35	-42.61
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963984	0	40	0.0	-63.67	325.47	-1.77	-65.44
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCC1)CC1=CC=CC=C1	REAL250004963985	0	40	0.0	-43.42	328.58	2.46	-40.96
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C([NH3+])C1=CC=CC=C1	REAL250004963987	0	40	0.0	-40.34	318.37	2.21	-38.13
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2CC[NH2+]CC2=C1	REAL250004963988	0	38	0.0	-80.83	312.98	2.96	-77.87
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=C1CC[NH2+]C2	REAL250004963989	0	38	0.0	-72.48	307.38	2.90	-69.58
[NH3+]C(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963990	1	43	0.0	-46.69	331.22	2.00	-44.69
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC12CC2	REAL250004963993	0	35	0.0	-60.64	286.87	0.98	-59.66
O=C([N-]S(=O)(=O)C1CCC1)C1CC12CC[NH2+]C2	REAL250004963995	0	35	0.0	-66.86	285.97	1.22	-65.64
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CCC1(F)F	REAL250004963997	0	34	0.0	-72.60	283.92	0.69	-71.91
O=C([N-]S(=O)(=O)C1CCC1)C1([NH2+]C2CC2)CCC1	REAL250004963998	0	38	0.0	-48.63	307.74	2.32	-46.31
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004963999	0	32	0.0	-70.99	282.97	-1.86	-72.85
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964003	0	42	0.0	-39.99	321.01	2.33	-37.66
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CN(C)N=C1	REAL250004964004	1	37	0.0	-45.78	312.52	0.34	-45.44
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964005	0	38	0.0	-62.61	306.50	-0.42	-63.03
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964006	1	39	0.0	-44.62	308.52	0.53	-44.09
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CCC1	REAL250004964009	0	35	0.0	-70.68	286.86	-0.11	-70.79
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964010	0	37	0.0	-43.43	285.04	1.34	-42.09
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004964011	0	33	0.0	-86.32	292.39	-2.69	-89.01
O=C(CC1[NH2+]CC2=CC=CC=C21)[N-]S(=O)(=O)C1CCC1	REAL250004964013	0	38	0.0	-39.23	314.37	2.95	-36.28
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)C[NH2+]CCO1	REAL250004964015	0	35	0.0	-46.08	280.99	-0.93	-47.01
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964017	0	37	0.0	-67.22	298.77	1.39	-65.83
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004964018	0	35	0.0	-83.48	295.92	2.19	-81.29
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964020	1	37	0.0	-45.11	307.44	0.73	-44.38
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964021	0	39	0.0	-40.88	299.29	0.46	-40.42
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004964022	0	37	0.0	-56.95	289.42	1.07	-55.88
O=C(COCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964024	0	41	0.0	-75.69	330.36	1.67	-74.02
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC[NH2+]1	REAL250004964026	0	37	0.0	-49.80	287.64	1.39	-48.41
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964028	0	34	0.0	-43.85	284.28	0.95	-42.90
O=C([N-]S(=O)(=O)C1CCC1)C1CCC[NH2+]CC1	REAL250004964029	0	37	0.0	-71.50	285.96	1.10	-70.40
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964030	0	37	0.0	-41.62	296.16	1.41	-40.21
O=C([N-]S(=O)(=O)C1CCC1)C1CCCC[NH2+]C1	REAL250004964031	0	37	0.0	-60.81	285.57	1.26	-59.55
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=N1	REAL250004964032	0	33	0.0	-69.96	288.17	-0.92	-70.88
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004964033	0	36	0.0	-85.99	313.89	-1.93	-87.92
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004964034	0	37	0.0	-87.64	310.54	1.64	-86.00
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964038	1	39	0.0	-45.50	312.20	0.68	-44.82
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964039	0	37	0.0	-56.74	291.61	0.12	-56.62
O=C([N-]S(=O)(=O)C1CCC1)C1CC2CCC1[NH2+]C2	REAL250004964040	0	38	0.0	-39.53	291.31	1.74	-37.79
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964041	0	39	0.0	-40.80	299.48	0.45	-40.35
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964042	0	40	0.0	-39.86	316.56	1.94	-37.92
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1CSC[NH2+]1	REAL250004964043	1	29	0.0	-40.31	257.99	-0.11	-40.42
O=C([N-]S(=O)(=O)C1CCC1)C1(C2CC[NH2+]CC2)CC1	REAL250004964044	0	41	0.0	-73.67	317.96	2.55	-71.12
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964045	1	37	0.0	-53.03	295.29	0.37	-52.66
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964046	1	40	0.0	-52.00	304.28	1.01	-50.99
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCOC1	REAL250004964048	1	35	0.0	-47.69	283.73	-1.78	-49.47
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CC2(F)F)C[NH2+]1	REAL250004964049	0	35	0.0	-44.53	301.37	1.47	-43.06
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964050	0	39	0.0	-42.13	303.89	0.61	-41.52
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964051	0	40	0.0	-59.19	314.79	2.31	-56.88
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004964052	0	37	0.0	-91.34	314.35	1.70	-89.64
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964053	1	36	0.0	-55.03	307.30	-0.58	-55.61
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004964055	0	40	0.0	-65.82	312.66	1.07	-64.75
O=C([N-]S(=O)(=O)C1CCC1)C1C2[NH2+]CCOC21	REAL250004964057	1	33	0.0	-58.77	274.82	-1.06	-59.83
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964058	0	34	0.0	-41.27	283.67	-2.22	-43.49
O=C([N-]S(=O)(=O)C1CCC1)C1C2CCC[NH2+]C21	REAL250004964059	0	35	0.0	-60.22	283.66	1.36	-58.86
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964060	0	36	0.0	-44.33	302.58	-0.51	-44.84
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964061	1	37	0.0	-53.76	289.68	0.29	-53.47
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964063	0	37	0.0	-55.72	289.44	0.77	-54.95
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964065	0	33	0.0	-44.16	283.66	-2.47	-46.63
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964066	0	40	0.0	-62.63	299.68	1.39	-61.24
[NH3+]C1CCN2N=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=C2C1	REAL250004964067	0	38	0.0	-78.60	314.37	-0.57	-79.17
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964068	0	33	0.0	-77.33	287.86	-0.89	-78.22
O=C([N-]S(=O)(=O)C1CCC1)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004964069	0	37	0.0	-71.90	314.95	-1.70	-73.60
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC(C[NH3+])=N1	REAL250004964071	1	33	0.0	-79.50	296.54	-1.39	-80.89
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCOC1	REAL250004964072	0	38	0.0	-58.38	301.92	-0.79	-59.17
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964073	0	40	0.0	-59.28	314.98	2.30	-56.98
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964074	1	40	0.0	-52.96	313.53	0.76	-52.20
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)CO2	REAL250004964076	0	36	0.0	-75.89	299.19	-1.64	-77.53
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964077	1	35	0.0	-56.66	290.97	-1.88	-58.54
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964078	0	40	0.0	-59.44	302.71	0.74	-58.70
O=C([N-]S(=O)(=O)C1CCC1)C(F)C1CCC[NH2+]CC1	REAL250004964079	0	40	0.0	-74.12	312.36	1.66	-72.46
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCC1	REAL250004964080	0	40	0.0	-56.61	312.96	1.25	-55.36
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004964081	0	34	0.0	-54.44	287.62	0.63	-53.81
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964082	0	35	0.0	-64.06	280.30	-1.33	-65.39
O=C([N-]S(=O)(=O)C1CCC1)C1=C2C[NH2+]CCN2C=N1	REAL250004964083	0	35	0.0	-75.89	293.20	1.17	-74.72
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC12CCC2	REAL250004964087	0	38	0.0	-54.44	300.85	1.42	-53.02
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964088	0	37	0.0	-60.34	299.23	1.67	-58.67
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCC2)CCOCC1	REAL250004964089	0	41	0.0	-68.29	315.71	-0.97	-69.26
[NH3+][C@H]1CC[C@H](OCC(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964090	0	41	0.0	-83.48	329.82	0.61	-82.87
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964093	1	41	0.0	-44.79	324.61	1.71	-43.08
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCC2)CCOC1	REAL250004964094	0	38	0.0	-64.38	305.71	-1.43	-65.81
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]1	REAL250004964095	0	40	0.0	-58.56	313.01	1.95	-56.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC(OC)C1	REAL250004964097	0	38	0.0	-41.08	304.47	0.22	-40.86
CC1(C)COCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964098	1	41	0.0	-49.89	303.62	-0.71	-50.60
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[C@H](O)C1	REAL250004964099	1	35	0.0	-51.60	284.81	-3.69	-55.29
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCC2)[NH2+]C1	REAL250004964100	0	40	0.0	-39.85	309.65	1.89	-37.96
O=C([N-]S(=O)(=O)C1CCC1)C12COC(C[NH2+]1)C2	REAL250004964101	0	33	0.0	-46.95	273.08	-1.52	-48.47
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CCC12CCC2	REAL250004964102	0	41	0.0	-62.01	307.77	2.11	-59.90
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964103	0	40	0.0	-38.51	328.78	3.36	-35.15
[NH3+][C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964104	1	43	0.0	-45.09	332.12	1.76	-43.33
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC2=CNN=C21	REAL250004964109	0	35	0.0	-67.03	291.92	-0.78	-67.81
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964110	0	38	0.0	-81.89	294.73	0.79	-81.10
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCC1)CC1CCCC1	REAL250004964111	0	43	0.0	-44.39	332.66	1.89	-42.50
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC=C1	REAL250004964112	0	31	0.0	-46.42	277.81	-0.13	-46.55
[NH3+]C(CC1CCCCO1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964113	1	41	0.0	-45.01	325.79	-0.24	-45.25
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964114	0	35	0.0	-70.69	292.18	0.25	-70.44
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004964115	0	38	0.0	-64.95	304.90	1.82	-63.13
O=C([N-]S(=O)(=O)C1CCC1)C12CC(C[NH2+]1)CCC2	REAL250004964116	0	38	0.0	-46.55	292.47	1.51	-45.04
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964119	0	38	0.0	-70.96	306.25	0.43	-70.53
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CO1	REAL250004964120	0	31	0.0	-52.96	272.18	-1.09	-54.05
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964121	0	41	0.0	-39.15	323.63	2.64	-36.51
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004964122	0	38	0.0	-41.02	298.89	1.83	-39.19
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCCCC1	REAL250004964123	0	43	0.0	-41.05	324.81	1.95	-39.10
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964124	0	37	0.0	-62.89	295.63	1.20	-61.69
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964125	0	40	0.0	-75.25	306.19	0.72	-74.53
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964126	0	38	0.0	-39.58	308.40	2.12	-37.46
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC(F)(F)C1	REAL250004964128	1	34	0.0	-50.04	293.40	0.08	-49.96
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964129	1	35	0.0	-49.96	290.63	-1.94	-51.90
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC[NH2+]CC1	REAL250004964130	0	41	0.0	-64.93	319.37	2.22	-62.71
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964132	1	38	0.0	-48.40	305.59	-1.41	-49.81
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964133	1	37	0.0	-63.76	312.09	-0.44	-64.20
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964134	0	37	0.0	-43.44	285.06	1.33	-42.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCC2)CCSC1	REAL250004964135	0	35	0.0	-39.89	289.95	0.15	-39.74
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964136	0	37	0.0	-62.73	295.55	1.20	-61.53
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964137	0	31	0.0	-75.89	278.15	-0.79	-76.68
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964138	0	34	0.0	-41.87	282.53	0.87	-41.00
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CCC2)C[NH2+]C1	REAL250004964139	0	35	0.0	-60.48	289.57	0.54	-59.94
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2C[NH2+]CCC2=C1	REAL250004964140	0	38	0.0	-87.30	312.99	2.96	-84.34
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964141	0	40	0.0	-61.47	310.26	1.58	-59.89
C=CC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]CC1	REAL250004964142	0	41	0.0	-67.52	309.60	1.81	-65.71
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CCCC2)C[NH2+]1	REAL250004964143	0	41	0.0	-42.43	317.71	2.23	-40.20
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C[NH2+]1	REAL250004964144	0	37	0.0	-43.19	289.72	1.42	-41.77
O=C(C[NH2+]CCC(F)(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004964145	0	33	0.0	-46.31	295.12	1.14	-45.17
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004964146	0	41	0.0	-43.36	315.26	2.35	-41.01
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2(CCC2)C[NH2+]1	REAL250004964147	0	41	0.0	-39.91	319.59	2.53	-37.38
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)OC=C1	REAL250004964148	0	31	0.0	-50.09	270.52	-1.15	-51.24
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004964149	0	41	0.0	-65.26	329.67	2.69	-62.57
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC2CCC1C2	REAL250004964151	1	41	0.0	-47.13	313.51	1.62	-45.51
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)[NH2+]C1	REAL250004964152	0	37	0.0	-40.36	296.21	1.39	-38.97
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964153	0	33	0.0	-53.13	288.05	-1.20	-54.33
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CCC2)C[NH2+]1	REAL250004964154	0	38	0.0	-41.80	303.83	1.76	-40.04
O=C([N-]S(=O)(=O)C1CCC1)C1(CF)CC[NH2+]C1	REAL250004964156	0	34	0.0	-45.82	280.11	0.44	-45.38
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)[NH2+]C1	REAL250004964158	0	37	0.0	-45.60	288.61	1.16	-44.44
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964159	0	41	0.0	-55.79	311.13	2.04	-53.75
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC(C(F)F)C1	REAL250004964160	1	34	0.0	-50.50	288.90	-0.04	-50.54
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964161	0	34	0.0	-68.67	288.37	-1.98	-70.65
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964162	0	39	0.0	-48.29	324.89	0.25	-48.04
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CCC12CC2	REAL250004964163	0	35	0.0	-44.03	284.72	1.45	-42.58
O=C([N-]S(=O)(=O)C1CCC1)C1(C2=CC[NH2+]CC2)CC1	REAL250004964164	0	39	0.0	-76.30	316.93	2.54	-73.76
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964165	0	40	0.0	-81.92	313.70	1.02	-80.90
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004964166	0	38	0.0	-79.17	313.15	1.71	-77.46
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCCCC1	REAL250004964167	1	40	0.0	-50.42	290.05	1.03	-49.39
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC[NH2+]CC1	REAL250004964168	0	43	0.0	-53.55	320.49	2.12	-51.43
[NH3+]CC1(C2=NOC=C2C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964169	0	37	0.0	-53.24	317.78	0.12	-53.12
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004964170	0	38	0.0	-43.99	295.26	1.54	-42.45
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964172	0	35	0.0	-70.16	292.23	0.28	-69.88
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964174	0	37	0.0	-74.02	303.11	0.59	-73.43
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]CC1	REAL250004964175	0	39	0.0	-56.70	310.32	2.52	-54.18
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)C1CCC1)C2	REAL250004964180	0	39	0.0	-76.69	316.64	-1.00	-77.69
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964182	1	33	0.0	-39.21	284.78	-1.23	-40.44
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1CCC1	REAL250004964183	0	41	0.0	-60.19	324.20	2.59	-57.60
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC12CCC2	REAL250004964186	0	38	0.0	-62.40	313.20	0.99	-61.41
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)[NH2+]1	REAL250004964187	0	37	0.0	-38.37	295.80	1.59	-36.78
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964188	0	38	0.0	-44.37	291.22	1.35	-43.02
O=C([N-]S(=O)(=O)C1CCC1)C12CC1CC[NH2+]CC2	REAL250004964189	0	38	0.0	-69.28	298.38	1.90	-67.38
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(C1)CCC[NH2+]2	REAL250004964191	0	38	0.0	-64.40	303.71	1.73	-62.67
[NH3+]CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964192	0	40	0.0	-62.49	327.22	2.14	-60.35
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC2CC21	REAL250004964193	1	38	0.0	-52.15	295.15	0.84	-51.31
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004964194	0	37	0.0	-78.76	315.21	1.50	-77.26
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964195	0	37	0.0	-69.32	295.23	0.27	-69.05
CC1(C)C[NH2+]CC(CC(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004964198	0	41	0.0	-73.38	321.86	1.19	-72.19
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC[NH2+]C1	REAL250004964199	0	37	0.0	-67.01	294.56	1.11	-65.90
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964200	0	37	0.0	-42.65	297.12	1.05	-41.60
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964201	0	37	0.0	-41.48	297.31	1.13	-40.35
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCO1	REAL250004964202	0	35	0.0	-50.44	284.30	-1.55	-51.99
O=C([N-]S(=O)(=O)C1CCC1)C1(C2=CC[NH2+]CC2)CCC1	REAL250004964203	0	42	0.0	-75.61	332.07	2.97	-72.64
O=C([N-]S(=O)(=O)C1CCC1)C1=NOC2=C1C[NH2+]CC2	REAL250004964204	0	34	0.0	-71.25	289.05	0.36	-70.89
CC1(C)[NH2+]CCC1C(F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964205	0	40	0.0	-59.52	313.14	1.58	-57.94
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964206	0	39	0.0	-70.13	303.45	0.76	-69.37
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCC[NH2+]1	REAL250004964207	0	40	0.0	-58.91	307.29	1.89	-57.02
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CCC2)CC[NH2+]1	REAL250004964208	0	41	0.0	-41.35	319.93	2.49	-38.86
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCC1	REAL250004964209	1	37	0.0	-45.98	295.44	0.59	-45.39
O=C([N-]S(=O)(=O)C1CCC1)C1(F)C[NH2+]CC12CCC2	REAL250004964210	0	38	0.0	-60.82	304.45	1.50	-59.32
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964211	1	40	0.0	-46.41	320.01	1.03	-45.38
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC2(CCC2)C1	REAL250004964212	1	41	0.0	-48.35	322.64	1.88	-46.47
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964213	0	41	0.0	-87.86	313.72	1.10	-86.76
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2(CCC2)C1	REAL250004964216	0	41	0.0	-58.38	325.18	1.42	-56.96
O=C([N-]S(=O)(=O)C1CCC1)C1(CF)CC[NH2+]CC1	REAL250004964217	0	37	0.0	-57.68	292.76	1.28	-56.40
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3CCC3)(CC1)CC2	REAL250004964218	0	41	0.0	-84.85	315.40	0.97	-83.88
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CCC12CCC2	REAL250004964220	0	38	0.0	-45.00	299.97	1.63	-43.37
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[C@@H]([NH3+])C1	REAL250004964221	0	37	0.0	-65.08	295.48	0.14	-64.94
O=C([N-]S(=O)(=O)C1CCC1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004964222	0	39	0.0	-72.25	302.54	2.30	-69.95
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964224	1	40	0.0	-47.36	327.44	-0.60	-47.96
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964225	1	37	0.0	-47.48	307.16	-1.35	-48.83
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964226	0	37	0.0	-41.42	297.22	1.14	-40.28
[NH3+]C(CC1CCOCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964227	1	41	0.0	-47.85	323.04	-0.61	-48.46
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCC2)CS(=O)(=O)C1	REAL250004964228	0	34	0.0	-58.22	289.37	-4.32	-62.54
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)CO1	REAL250004964229	0	35	0.0	-70.17	289.14	-1.98	-72.15
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964230	0	37	0.0	-51.31	292.44	1.29	-50.02
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964231	1	39	0.0	-42.88	301.43	0.58	-42.30
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964232	0	38	0.0	-89.78	320.16	1.31	-88.47
O=C([N-]S(=O)(=O)C1CCC1)C1CC(F)(F)CC[NH2+]1	REAL250004964234	0	34	0.0	-43.82	286.84	0.93	-42.89
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2CCC1C2	REAL250004964235	0	41	0.0	-54.75	310.18	1.00	-53.75
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964236	0	37	0.0	-69.33	295.23	0.27	-69.06
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964237	0	38	0.0	-75.58	304.46	-0.47	-76.05
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC12CCCC2	REAL250004964238	0	41	0.0	-61.54	313.22	1.88	-59.66
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCC2)C2=C1CC[NH2+]C2	REAL250004964240	0	38	0.0	-72.51	314.96	0.48	-72.03
[NH3+]CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964241	0	38	0.0	-80.38	323.93	1.31	-79.07
O=C([N-]S(=O)(=O)C1CCC1)C(F)C1CC[NH2+]CC1	REAL250004964242	0	37	0.0	-70.25	301.64	1.32	-68.93
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964243	0	40	0.0	-78.69	304.92	0.72	-77.97
[NH3+]C1CCCN(CC(=O)[N-]S(=O)(=O)C2CCC2)C1=O	REAL250004964244	0	38	0.0	-72.77	312.78	-0.93	-73.70
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964248	0	33	0.0	-84.17	288.76	-0.99	-85.16
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=C1C[NH2+]CC2	REAL250004964249	0	38	0.0	-56.24	307.28	2.87	-53.37
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964250	0	40	0.0	-60.66	330.08	2.01	-58.65
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964251	0	41	0.0	-59.70	301.57	1.44	-58.26
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C3CCC3)C[C@@H]2O1	REAL250004964252	0	39	0.0	-38.10	310.15	0.22	-37.88
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NO1	REAL250004964253	1	30	0.0	-84.46	270.00	-1.74	-86.20
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCC2)C[C@@H]2CC[C@@H](C2)C1	REAL250004964254	1	41	0.0	-46.85	305.47	1.58	-45.27
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964255	0	40	0.0	-55.31	311.36	1.14	-54.17
O=C([N-]S(=O)(=O)C1CCC1)C1(C2CC2)CC[NH2+]C1	REAL250004964256	0	38	0.0	-61.92	297.70	1.98	-59.94
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964258	0	38	0.0	-81.11	307.48	-0.44	-81.55
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964259	0	38	0.0	-43.12	287.03	0.90	-42.22
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(C1)CC[NH2+]CC2	REAL250004964260	0	41	0.0	-76.12	319.64	2.33	-73.79
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC2=CC=NN2C1	REAL250004964261	0	38	0.0	-60.24	310.30	0.40	-59.84
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CCC1C1CC1	REAL250004964262	0	38	0.0	-45.98	304.13	1.96	-44.02
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2CCC(C2)C1	REAL250004964265	1	41	0.0	-47.10	305.68	1.57	-45.53
N#CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]C1	REAL250004964266	1	35	0.0	-55.67	290.70	0.52	-55.15
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004964268	0	37	0.0	-70.56	313.34	-0.09	-70.65
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC(C)=C1C[NH3+]	REAL250004964269	0	40	0.0	-91.28	325.91	1.96	-89.32
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964270	0	38	0.0	-48.97	301.07	-0.46	-49.43
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2CCC2)CO1	REAL250004964271	0	38	0.0	-73.70	308.11	-1.26	-74.96
[NH3+]CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964272	0	40	0.0	-50.72	326.13	2.81	-47.91
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964273	0	39	0.0	-43.90	307.70	0.58	-43.32
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004964274	0	35	0.0	-48.88	281.25	-0.18	-49.06
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964275	0	31	0.0	-70.45	274.51	-2.86	-73.31
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NN1	REAL250004964275	1	31	0.0	-86.84	274.42	-2.86	-89.70
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964276	0	37	0.0	-38.74	292.86	1.59	-37.15
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004964277	0	38	0.0	-70.22	298.35	1.49	-68.73
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964278	0	37	0.0	-38.50	292.59	1.60	-36.90
CC12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)[NH2+]C2	REAL250004964279	0	35	0.0	-49.05	288.01	0.83	-48.22
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964281	0	39	0.0	-43.94	307.96	0.57	-43.37
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964282	0	37	0.0	-67.32	292.48	1.30	-66.02
O=C([N-]S(=O)(=O)C1CCC1)C1(C2CCC2)CC[NH2+]C1	REAL250004964283	0	41	0.0	-62.70	313.37	2.38	-60.32
[NH3+]C(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964284	1	33	0.0	-51.07	291.26	-0.23	-51.30
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=C(C[NH3+])S1	REAL250004964285	1	33	0.0	-81.73	296.13	-1.45	-83.18
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CCC1)C[NH2+]C2	REAL250004964286	0	35	0.0	-63.89	287.02	1.03	-62.86
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC[NH2+]C1	REAL250004964287	0	38	0.0	-57.69	305.56	1.47	-56.22
CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]C1	REAL250004964288	0	40	0.0	-43.29	300.76	2.42	-40.87
O=C([N-]S(=O)(=O)C1CCC1)C1(C2CCC[NH2+]2)CC1	REAL250004964289	0	38	0.0	-62.90	303.33	2.50	-60.40
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964290	0	35	0.0	-44.69	275.85	-2.05	-46.74
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC[NH2+]C1	REAL250004964291	0	40	0.0	-69.08	307.21	1.41	-67.67
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC=CCC1	REAL250004964292	1	38	0.0	-47.28	301.93	1.28	-46.00
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCSCC1	REAL250004964293	1	35	0.0	-44.05	281.94	1.30	-42.75
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)OC2	REAL250004964295	0	33	0.0	-75.45	278.41	-2.55	-78.00
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(C1)CC[NH2+]C2	REAL250004964298	0	38	0.0	-71.21	303.89	1.63	-69.58
O=C([N-]S(=O)(=O)C1CCC1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004964299	0	41	0.0	-59.89	311.23	2.32	-57.57
[NH3+]CC1=NC(CC(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004964300	0	33	0.0	-64.92	299.25	-1.29	-66.21
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004964301	1	30	0.0	-80.04	279.52	-1.97	-82.01
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964302	0	34	0.0	-70.77	292.31	-1.00	-71.77
[NH3+]CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964303	0	43	0.0	-56.15	331.21	2.42	-53.73
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964304	0	42	0.0	-53.69	320.71	0.81	-52.88
O=C(COCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCC1	REAL250004964307	0	41	0.0	-72.98	330.37	1.69	-71.29
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(C1)CCC[NH2+]C2	REAL250004964309	0	41	0.0	-74.72	319.11	2.36	-72.36
CC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]C1	REAL250004964310	0	37	0.0	-55.68	290.94	0.93	-54.75
O=C([N-]S(=O)(=O)C1CCC1)C1CC1C1CCC[NH2+]C1	REAL250004964311	0	41	0.0	-74.55	326.83	2.74	-71.81
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964312	0	33	0.0	-70.01	276.76	-0.80	-70.81
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NO1	REAL250004964313	0	33	0.0	-87.70	291.78	-0.99	-88.69
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CN=C1	REAL250004964314	0	36	0.0	-42.66	302.50	-0.11	-42.77
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964315	0	35	0.0	-58.58	282.77	-0.09	-58.67
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964316	0	38	0.0	-59.61	310.55	1.02	-58.59
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004964317	0	35	0.0	-73.33	282.06	1.07	-72.26
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCC2)CO1	REAL250004964318	0	35	0.0	-70.83	288.53	-2.01	-72.84
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC([NH3+])CCO1	REAL250004964319	0	38	0.0	-73.46	300.40	-1.57	-75.03
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3CCC3)C[C@H]12	REAL250004964320	0	38	0.0	-74.47	296.15	0.88	-73.59
O=C([N-]S(=O)(=O)C1CCC1)C1=CC[NH2+]CCC1	REAL250004964321	0	35	0.0	-70.72	281.08	1.32	-69.40
O=C([N-]S(=O)(=O)C1CCC1)C1CC[NH2+]C12CCC2	REAL250004964322	0	38	0.0	-56.86	297.97	1.56	-55.30
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964323	0	35	0.0	-70.21	289.10	0.44	-69.77
CC1(C)C[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964324	0	43	0.0	-64.77	319.67	2.11	-62.66
[NH3+]CC12C3C4C1C1C2C3C41C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964325	0	38	0.0	-94.84	310.79	2.02	-92.82
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004964326	0	36	0.0	-52.88	286.02	-0.99	-53.87
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=C1C[NH3+]	REAL250004964328	0	38	0.0	-82.88	320.89	0.26	-82.62
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004964329	0	38	0.0	-65.89	301.99	0.61	-65.28
O=C([N-]S(=O)(=O)C1CCC1)C1(C(F)F)CC[NH2+]CC1	REAL250004964330	0	37	0.0	-53.10	298.98	1.13	-51.97
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC2=NC=CN2C1	REAL250004964331	0	38	0.0	-53.23	309.56	1.19	-52.04
O=C([N-]S(=O)(=O)C1CCC1)C1=COC2=C1C[NH2+]C2	REAL250004964332	1	32	0.0	-71.68	278.80	0.23	-71.45
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3CCC3)C21	REAL250004964333	0	38	0.0	-68.89	304.20	0.89	-68.00
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964334	0	37	0.0	-55.43	291.69	0.92	-54.51
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CCC2)C[NH2+]1	REAL250004964335	0	38	0.0	-60.96	303.15	0.53	-60.43
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004964336	0	37	0.0	-66.23	299.96	0.20	-66.03
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC=CC1	REAL250004964337	0	35	0.0	-55.34	282.10	0.98	-54.36
O=C([N-]S(=O)(=O)C1CCC1)C1CC2CC1C[NH2+]C2	REAL250004964338	0	38	0.0	-36.99	283.28	2.14	-34.85
O=C([N-]S(=O)(=O)C1CCC1)C1CC[NH2+]C12CC2	REAL250004964339	0	35	0.0	-56.73	286.77	1.02	-55.71
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=NC2=C1C[NH2+]CC2	REAL250004964340	0	37	0.0	-54.28	302.81	1.02	-53.26
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964341	0	40	0.0	-60.34	312.59	1.51	-58.83
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964342	0	34	0.0	-79.64	285.63	-0.22	-79.86
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964343	0	34	0.0	-70.69	286.97	-0.19	-70.88
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]C2(CCC2)CO1	REAL250004964344	0	39	0.0	-61.19	312.17	1.08	-60.11
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964345	0	34	0.0	-38.23	289.83	0.98	-37.25
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004964346	0	37	0.0	-41.50	304.44	-1.19	-42.69
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1CCC1)C2	REAL250004964347	0	38	0.0	-53.01	297.26	0.71	-52.30
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCOC1	REAL250004964349	1	38	0.0	-48.83	300.65	-0.96	-49.79
[NH3+]CCN1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964350	0	42	0.0	-82.34	329.96	-1.35	-83.69
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964352	1	35	0.0	-40.05	283.35	-0.55	-40.60
[NH3+]CC12CCC(C(=O)[N-]S(=O)(=O)C3CCC3)(CO1)C2	REAL250004964353	0	39	0.0	-78.52	313.68	-1.07	-79.59
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004964354	0	35	0.0	-41.96	278.62	1.10	-40.86
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964355	0	38	0.0	-44.08	308.07	-0.20	-44.28
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964356	0	38	0.0	-42.05	311.22	-0.02	-42.07
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC2CC2C1	REAL250004964357	1	38	0.0	-46.71	306.01	1.30	-45.41
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004964358	0	34	0.0	-82.91	297.38	-1.18	-84.09
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964359	0	40	0.0	-69.00	324.83	2.00	-67.00
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004964360	0	38	0.0	-49.49	319.54	1.87	-47.62
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964361	0	40	0.0	-62.01	319.53	1.78	-60.23
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964362	0	38	0.0	-57.92	316.30	1.99	-55.93
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CCC[NH2+]1	REAL250004964363	0	38	0.0	-42.71	312.08	2.80	-39.91
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964364	0	37	0.0	-67.05	311.15	1.39	-65.66
CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964365	1	34	0.0	-46.89	289.22	0.57	-46.32
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964366	1	40	0.0	-45.95	322.48	1.98	-43.97
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964367	0	40	0.0	-72.48	332.65	2.18	-70.30
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964368	1	37	0.0	-45.37	307.92	1.38	-43.99
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964370	0	34	0.0	-43.98	289.84	1.92	-42.06
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964372	0	37	0.0	-56.53	311.40	2.47	-54.06
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964373	0	37	0.0	-43.64	306.81	1.42	-42.22
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CC[NH2+]C1	REAL250004964374	0	38	0.0	-55.72	311.86	2.63	-53.09
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964375	0	40	0.0	-40.63	328.69	3.28	-37.35
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964376	0	38	0.0	-40.54	321.51	3.48	-37.06
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964377	1	34	0.0	-46.67	289.08	0.63	-46.04
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964378	0	37	0.0	-42.91	306.98	2.44	-40.47
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964379	1	40	0.0	-45.53	324.04	2.32	-43.21
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)[C@@H]1CCC[NH2+]1	REAL250004964380	0	38	0.0	-42.71	312.07	2.82	-39.89
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964381	1	34	0.0	-47.00	289.46	0.57	-46.43
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964382	1	40	0.0	-45.69	324.03	2.31	-43.38
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964383	0	37	0.0	-42.64	311.52	2.77	-39.87
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)C1	REAL250004964384	0	38	0.0	-66.94	316.02	1.81	-65.13
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964385	1	40	0.0	-45.64	329.17	2.15	-43.49
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964386	0	37	0.0	-42.80	306.72	2.44	-40.36
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964387	0	37	0.0	-62.24	307.05	1.28	-60.96
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964388	0	37	0.0	-43.66	306.81	1.42	-42.24
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964389	0	37	0.0	-43.72	306.81	1.42	-42.30
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CCC1	REAL250004964390	1	38	0.0	-52.54	313.61	1.93	-50.61
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964391	0	38	0.0	-63.19	323.46	0.95	-62.24
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964392	0	40	0.0	-65.97	329.13	2.12	-63.85
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964393	0	40	0.0	-60.49	321.72	1.68	-58.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964394	1	37	0.0	-45.29	307.92	1.38	-43.91
CC1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)C[NH2+]C1	REAL250004964396	0	38	0.0	-55.62	314.55	2.34	-53.28
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964397	0	38	0.0	-64.11	322.34	0.68	-63.43
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964398	0	36	0.0	-44.61	317.27	3.26	-41.35
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964399	0	40	0.0	-41.24	328.41	3.28	-37.96
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964400	0	40	0.0	-57.30	328.79	3.16	-54.14
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964401	0	40	0.0	-44.01	322.98	3.14	-40.87
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)C1	REAL250004964402	0	38	0.0	-65.51	315.65	1.77	-63.74
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964403	0	40	0.0	-63.26	323.34	1.91	-61.35
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CC1	REAL250004964404	1	38	0.0	-48.53	315.82	2.10	-46.43
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964405	0	40	0.0	-68.70	328.33	1.90	-66.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964406	0	37	0.0	-42.93	306.97	2.44	-40.49
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004964407	0	38	0.0	-50.92	317.58	3.36	-47.56
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1=CC[NH2+]C1	REAL250004964408	0	36	0.0	-67.33	306.86	2.53	-64.80
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964409	1	38	0.0	-43.08	321.98	1.90	-41.18
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964412	0	40	0.0	-54.13	333.08	3.32	-50.81
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964418	0	40	0.0	-42.80	325.51	2.22	-40.58
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964419	0	40	0.0	-42.78	325.26	2.22	-40.56
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964421	1	40	0.0	-45.72	329.42	2.15	-43.57
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964422	0	35	0.0	-64.12	300.26	1.36	-62.76
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964423	0	41	0.0	-65.01	325.79	-2.98	-67.99
CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964424	1	38	0.0	-54.40	303.00	-1.93	-56.33
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964425	1	41	0.0	-53.72	328.10	-0.88	-54.60
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964426	0	38	0.0	-42.48	308.95	-2.23	-44.71
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964427	0	41	0.0	-54.69	326.03	-1.90	-56.59
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964428	0	41	0.0	-42.56	325.92	-2.70	-45.26
C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964429	1	38	0.0	-56.81	307.18	-1.65	-58.46
C[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964430	1	38	0.0	-56.75	307.18	-1.65	-58.40
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964431	0	41	0.0	-40.90	326.16	-1.59	-42.49
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964432	0	41	0.0	-41.29	325.83	-1.73	-43.02
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964433	0	41	0.0	-60.64	326.16	-2.88	-63.52
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964434	0	41	0.0	-42.44	321.44	-2.91	-45.35
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964435	0	41	0.0	-42.56	325.92	-2.70	-45.26
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964436	1	41	0.0	-53.70	328.10	-0.89	-54.59
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964437	1	39	0.0	-60.22	319.97	-0.21	-60.43
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964438	1	39	0.0	-60.22	320.21	-0.25	-60.47
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964439	0	39	0.0	-62.19	315.05	-2.98	-65.17
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964440	1	36	0.0	-46.60	302.98	0.77	-45.83
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964441	1	36	0.0	-47.42	302.72	0.76	-46.66
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964442	0	36	0.0	-45.46	303.16	1.11	-44.35
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964443	0	34	0.0	-44.19	288.68	1.69	-42.50
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964444	0	36	0.0	-40.00	304.39	0.71	-39.29
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964445	0	37	0.0	-35.93	306.33	2.09	-33.84
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)[C@H]2C[C@H]21	REAL250004964446	0	35	0.0	-77.39	299.45	1.20	-76.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004964447	0	37	0.0	-50.21	305.46	1.97	-48.24
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CCC1CC[NH2+]2	REAL250004964448	0	35	0.0	-47.72	292.41	1.92	-45.80
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CC(C1)C[NH2+]2	REAL250004964450	0	32	0.0	-47.41	280.08	0.80	-46.61
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CCC(C[NH2+]1)C2	REAL250004964451	0	35	0.0	-45.71	294.94	1.40	-44.31
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964452	1	34	0.0	-48.81	298.37	0.83	-47.98
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964453	0	39	0.0	-45.34	324.65	1.89	-43.45
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964454	0	39	0.0	-40.03	325.89	1.49	-38.54
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964455	0	37	0.0	-63.00	311.47	2.48	-60.52
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964456	0	34	0.0	-51.15	289.73	0.98	-50.17
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CCC[NH2+]CC1	REAL250004964457	0	35	0.0	-77.34	291.66	2.30	-75.04
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964458	0	33	0.0	-65.19	282.46	-0.28	-65.47
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964459	0	39	0.0	-47.85	312.64	0.50	-47.35
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964460	0	37	0.0	-62.30	304.18	1.64	-60.66
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964461	0	31	0.0	-46.88	276.93	-0.41	-47.29
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964462	0	33	0.0	-64.24	279.56	0.00	-64.24
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964463	0	32	0.0	-83.69	283.37	0.57	-83.12
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964464	0	34	0.0	-48.10	290.18	0.99	-47.11
CC(C)C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)[NH3+]	REAL250004964465	0	39	0.0	-49.59	316.14	0.61	-48.98
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964466	1	34	0.0	-53.45	306.41	0.79	-52.66
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964467	0	37	0.0	-70.77	303.85	1.12	-69.65
CCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC[NH2+]1	REAL250004964468	0	37	0.0	-48.40	300.77	2.79	-45.61
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964469	0	34	0.0	-58.61	292.05	1.69	-56.92
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=CO1	REAL250004964470	0	31	0.0	-74.17	289.54	-0.50	-74.67
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964472	0	34	0.0	-66.54	295.24	-0.94	-67.48
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964473	0	34	0.0	-61.20	293.82	0.76	-60.44
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)(C1)C2	REAL250004964474	0	35	0.0	-87.78	304.48	1.27	-86.51
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964475	0	37	0.0	-56.12	308.96	2.16	-53.96
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964476	0	34	0.0	-74.99	292.54	0.64	-74.35
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964477	0	35	0.0	-58.55	301.20	-1.07	-59.62
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964478	0	34	0.0	-37.25	285.45	0.33	-36.92
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964479	0	37	0.0	-72.09	307.75	1.15	-70.94
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964480	0	37	0.0	-44.05	298.10	0.74	-43.31
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964481	0	37	0.0	-54.74	302.45	0.54	-54.20
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964482	0	37	0.0	-71.58	308.60	1.24	-70.34
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[NH2+]1	REAL250004964483	0	37	0.0	-60.74	309.36	1.83	-58.91
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964484	0	31	0.0	-60.73	272.43	0.10	-60.63
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964485	0	35	0.0	-63.19	292.13	-0.08	-63.27
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004964486	0	32	0.0	-45.94	277.98	1.70	-44.24
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964487	0	32	0.0	-45.52	272.64	-0.17	-45.69
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964488	0	37	0.0	-56.26	321.15	3.00	-53.26
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=CO1	REAL250004964489	1	30	0.0	-53.49	280.13	-4.05	-57.54
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004964490	0	32	0.0	-39.11	274.02	0.94	-38.17
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964491	0	37	0.0	-58.71	308.86	2.07	-56.64
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004964492	0	35	0.0	-69.02	296.67	1.90	-67.12
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004964493	0	35	0.0	-57.15	288.76	1.21	-55.94
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004964494	0	35	0.0	-49.61	293.98	2.34	-47.27
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC[NH2+]1	REAL250004964495	0	31	0.0	-39.93	266.41	0.88	-39.05
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC[NH2+]CC1	REAL250004964496	0	34	0.0	-62.98	288.38	1.12	-61.86
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964499	0	30	0.0	-63.28	268.79	-0.89	-64.17
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC[NH2+]C1	REAL250004964500	0	34	0.0	-58.49	288.24	1.11	-57.38
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964501	1	33	0.0	-47.26	279.27	0.12	-47.14
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964502	1	36	0.0	-46.65	303.03	0.77	-45.88
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964503	0	33	0.0	-68.31	290.28	-0.10	-68.41
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964505	1	30	0.0	-47.63	264.06	-0.49	-48.12
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964507	0	39	0.0	-44.61	320.66	2.51	-42.10
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964508	0	39	0.0	-72.31	333.28	1.46	-70.85
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004964510	1	34	0.0	-54.16	287.95	0.57	-53.59
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964511	0	36	0.0	-69.96	311.78	0.68	-69.28
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964513	0	37	0.0	-60.39	306.05	1.82	-58.57
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964514	0	30	0.0	-53.19	269.03	0.19	-53.00
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004964515	0	32	0.0	-40.60	279.52	1.17	-39.43
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964516	1	34	0.0	-48.42	289.40	0.63	-47.79
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964517	0	30	0.0	-41.24	264.44	-0.86	-42.10
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964518	1	36	0.0	-50.25	301.00	0.87	-49.38
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC[NH2+]C1	REAL250004964519	0	31	0.0	-56.19	269.55	0.30	-55.89
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964520	0	31	0.0	-63.07	284.70	-3.82	-66.89
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964521	0	36	0.0	-60.29	301.78	-1.03	-61.32
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964522	0	34	0.0	-40.11	300.83	2.05	-38.06
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964523	0	37	0.0	-62.17	301.20	0.96	-61.21
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964524	0	34	0.0	-49.89	300.70	1.76	-48.13
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964525	0	33	0.0	-38.15	286.32	1.01	-37.14
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964526	0	36	0.0	-49.92	307.88	1.58	-48.34
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964527	0	31	0.0	-38.03	279.15	1.20	-36.83
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1CCCC[NH2+]1	REAL250004964528	0	34	0.0	-38.62	288.83	1.29	-37.33
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964529	0	30	0.0	-44.83	263.11	0.56	-44.27
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964530	1	33	0.0	-46.65	280.17	0.44	-46.21
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CCC[NH2+]1	REAL250004964531	0	31	0.0	-44.65	268.94	0.95	-43.70
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CCCC[NH2+]1	REAL250004964532	0	34	0.0	-38.96	285.78	1.64	-37.32
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964533	1	33	0.0	-47.64	277.17	0.31	-47.33
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964534	1	36	0.0	-43.57	299.44	0.68	-42.89
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004964535	0	32	0.0	-74.51	280.78	1.56	-72.95
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964536	0	34	0.0	-38.34	289.68	1.35	-36.99
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C[NH2+]CCO1	REAL250004964537	0	32	0.0	-66.19	279.20	0.20	-65.99
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964538	0	30	0.0	-40.08	269.16	0.49	-39.59
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964539	0	31	0.0	-62.86	273.64	-0.47	-63.33
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964540	1	33	0.0	-48.03	285.56	0.27	-47.76
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CSC[NH2+]1	REAL250004964541	1	29	0.0	-38.35	271.46	0.39	-37.96
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964542	1	34	0.0	-50.44	297.73	-1.43	-51.87
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964543	0	30	0.0	-44.82	263.11	0.56	-44.26
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964544	1	36	0.0	-47.08	307.05	1.05	-46.03
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964545	0	37	0.0	-54.75	304.74	2.19	-52.56
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964546	0	30	0.0	-64.69	263.44	-0.60	-65.29
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[NH2+]CC1	REAL250004964547	0	37	0.0	-51.82	299.04	1.81	-50.01
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC[NH2+]C1	REAL250004964548	0	37	0.0	-41.50	302.07	1.71	-39.79
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[NH2+]C1	REAL250004964549	0	34	0.0	-51.01	288.56	0.84	-50.17
CCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[NH2+]C1	REAL250004964550	0	37	0.0	-49.63	299.98	1.97	-47.66
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964551	0	30	0.0	-41.26	264.44	-0.86	-42.12
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964552	0	30	0.0	-40.68	264.45	-0.86	-41.54
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964553	0	37	0.0	-73.84	308.99	0.77	-73.07
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964554	0	37	0.0	-57.58	302.47	0.57	-57.01
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964555	0	36	0.0	-40.22	299.55	0.45	-39.77
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004964557	1	31	0.0	-49.72	271.02	-0.36	-50.08
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC[NH2+]1	REAL250004964559	0	34	0.0	-45.13	288.39	1.29	-43.84
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964560	0	35	0.0	-38.20	297.40	-0.31	-38.51
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964563	0	31	0.0	-59.48	281.09	-1.33	-60.81
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964564	0	36	0.0	-60.63	303.15	0.29	-60.34
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964565	0	33	0.0	-62.47	286.76	-0.16	-62.63
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCCC[NH2+]1	REAL250004964566	0	37	0.0	-37.03	300.38	1.78	-35.25
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964567	0	33	0.0	-38.31	279.71	-0.28	-38.59
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004964568	0	31	0.0	-76.45	289.24	-0.49	-76.94
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CCC(CC1)[NH2+]2	REAL250004964569	0	35	0.0	-44.53	295.00	1.31	-43.22
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(F)CC[NH2+]C1	REAL250004964570	0	31	0.0	-61.19	275.56	0.80	-60.39
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964571	0	36	0.0	-58.47	301.34	-1.34	-59.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964572	1	30	0.0	-46.75	264.06	-0.49	-47.24
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964573	0	34	0.0	-44.70	293.13	1.09	-43.61
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C[NH2+]CC12CC2	REAL250004964575	0	35	0.0	-56.65	300.33	1.48	-55.17
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964577	0	36	0.0	-65.79	293.73	0.24	-65.55
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC12CC[NH2+]C2	REAL250004964578	0	35	0.0	-58.96	299.19	2.04	-56.92
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C[NH2+]C1	REAL250004964579	0	31	0.0	-56.98	270.69	0.46	-56.52
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964580	0	31	0.0	-63.16	275.83	-1.53	-64.69
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964581	1	29	0.0	-42.01	274.91	0.98	-41.03
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964584	0	38	0.0	-65.98	318.92	0.47	-65.51
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964585	1	39	0.0	-47.40	320.94	1.43	-45.97
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964586	0	36	0.0	-39.52	308.44	1.93	-37.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004964587	0	34	0.0	-43.66	286.14	1.29	-42.37
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964588	0	33	0.0	-43.02	284.80	1.39	-41.63
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964589	0	36	0.0	-42.52	306.30	2.15	-40.37
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964590	0	34	0.0	-36.49	296.03	1.73	-34.76
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964591	0	35	0.0	-66.27	300.32	0.38	-65.89
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964592	0	37	0.0	-41.43	295.46	2.18	-39.25
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964593	0	34	0.0	-68.35	288.55	1.52	-66.83
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1C[NH2+]CCO1	REAL250004964594	0	32	0.0	-61.57	280.44	-0.19	-61.76
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004964596	0	34	0.0	-42.80	289.26	0.25	-42.55
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C[NH2+]CCO1	REAL250004964597	0	35	0.0	-47.40	293.20	-0.04	-47.44
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964598	1	34	0.0	-43.26	296.74	0.66	-42.60
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964599	0	37	0.0	-70.13	311.00	2.29	-67.84
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964601	1	37	0.0	-47.57	319.87	1.62	-45.95
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1C[NH2+]CCO1	REAL250004964602	0	32	0.0	-61.56	280.43	-0.19	-61.75
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964603	0	39	0.0	-38.82	312.94	0.94	-37.88
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004964604	0	37	0.0	-50.86	304.39	1.59	-49.27
[NH3+]C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC1	REAL250004964605	1	34	0.0	-43.65	293.32	0.40	-43.25
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964606	0	33	0.0	-59.52	285.18	1.27	-58.25
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964607	0	33	0.0	-44.82	281.97	1.26	-43.56
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964608	0	31	0.0	-63.36	273.60	-0.47	-63.83
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC[NH2+]1	REAL250004964609	0	37	0.0	-47.10	301.13	1.88	-45.22
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964610	0	33	0.0	-65.54	279.73	0.03	-65.51
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC[NH2+]CC1	REAL250004964612	0	37	0.0	-67.00	299.62	1.58	-65.42
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964613	0	37	0.0	-38.99	309.68	1.91	-37.08
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCC[NH2+]C1	REAL250004964614	0	37	0.0	-52.44	299.40	1.65	-50.79
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964615	0	36	0.0	-63.14	312.02	1.78	-61.36
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964616	1	39	0.0	-48.26	324.62	1.57	-46.69
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964617	0	37	0.0	-60.76	309.74	0.82	-59.94
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964618	0	39	0.0	-42.77	311.70	1.35	-41.42
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CSC[NH2+]1	REAL250004964619	1	29	0.0	-41.39	269.99	0.36	-41.03
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964620	0	34	0.0	-40.57	287.32	1.43	-39.14
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964622	1	37	0.0	-50.91	308.98	0.86	-50.05
[NH3+]C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCOC1	REAL250004964623	1	35	0.0	-46.47	296.38	-1.33	-47.80
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964624	0	39	0.0	-39.62	317.56	1.09	-38.53
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964625	0	32	0.0	-39.91	275.28	-1.86	-41.77
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C2[NH2+]CCOC21	REAL250004964626	1	33	0.0	-51.66	277.57	0.65	-51.01
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964627	0	34	0.0	-38.80	297.34	-1.73	-40.53
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C2CCC[NH2+]C21	REAL250004964628	0	35	0.0	-54.89	296.61	1.81	-53.08
[NH3+]C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964629	1	31	0.0	-44.44	272.61	0.03	-44.41
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964630	1	37	0.0	-49.56	302.83	1.04	-48.52
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964631	0	37	0.0	-56.59	304.71	1.30	-55.29
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964632	1	35	0.0	-47.73	303.95	-1.42	-49.15
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964633	0	35	0.0	-78.04	299.84	-0.14	-78.18
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964634	0	33	0.0	-71.55	284.72	0.02	-71.53
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964635	0	37	0.0	-62.25	311.45	2.56	-59.69
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964636	0	30	0.0	-44.68	263.13	0.55	-44.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964637	0	31	0.0	-46.07	278.72	0.44	-45.63
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964638	1	36	0.0	-47.07	307.06	1.05	-46.02
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[C@H](O)C1	REAL250004964640	1	35	0.0	-49.36	298.31	-3.20	-52.56
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12COC(C[NH2+]1)C2	REAL250004964642	0	33	0.0	-44.51	286.70	-1.03	-45.54
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964643	0	34	0.0	-64.04	290.05	0.12	-63.92
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC[NH2+]C1	REAL250004964644	0	29	0.0	-63.67	264.50	0.26	-63.41
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CCC[NH2+]C1	REAL250004964645	0	32	0.0	-68.74	278.45	1.54	-67.20
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964646	1	31	0.0	-46.76	277.29	0.05	-46.71
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1CCC[NH2+]C1	REAL250004964649	0	34	0.0	-63.19	287.00	1.49	-61.70
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964650	0	35	0.0	-66.35	305.84	0.74	-65.61
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=CO1	REAL250004964651	0	31	0.0	-55.47	284.40	-0.20	-55.67
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964652	0	37	0.0	-63.56	307.85	2.09	-61.47
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964653	1	35	0.0	-49.43	302.22	-1.01	-50.44
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964654	0	37	0.0	-45.56	297.27	2.22	-43.34
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964655	0	37	0.0	-59.29	309.09	1.69	-57.60
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964656	0	31	0.0	-71.35	291.81	-0.31	-71.66
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964657	0	34	0.0	-38.77	290.20	0.89	-37.88
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964658	0	34	0.0	-44.72	293.14	1.08	-43.64
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C[NH2+]1	REAL250004964659	0	37	0.0	-45.90	301.94	2.31	-43.59
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)OC=C1	REAL250004964660	0	31	0.0	-46.90	283.98	-0.66	-47.56
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)[NH2+]C1	REAL250004964661	0	37	0.0	-48.30	300.79	2.05	-46.25
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964662	1	36	0.0	-50.41	293.73	0.68	-49.73
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)[NH2+]C1	REAL250004964663	0	37	0.0	-43.19	302.15	1.66	-41.53
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964664	0	34	0.0	-64.34	302.04	-1.49	-65.83
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1[NH2+]CCC12CC2	REAL250004964665	0	35	0.0	-41.51	295.26	2.28	-39.23
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964667	0	35	0.0	-65.45	305.67	0.71	-64.74
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964668	0	34	0.0	-70.57	296.48	0.72	-69.85
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964669	0	37	0.0	-76.94	315.34	1.49	-75.45
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964670	0	34	0.0	-72.07	291.82	0.61	-71.46
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004964671	0	34	0.0	-49.54	287.72	0.28	-49.26
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)[NH2+]1	REAL250004964672	0	37	0.0	-40.65	308.11	2.48	-38.17
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964673	0	36	0.0	-61.02	305.21	0.66	-60.36
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964674	0	34	0.0	-61.58	295.70	0.56	-61.02
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964675	0	33	0.0	-50.88	290.71	1.04	-49.84
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964676	0	37	0.0	-72.09	307.75	1.15	-70.94
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC[NH2+]C1	REAL250004964678	0	37	0.0	-51.81	307.85	1.56	-50.25
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964679	0	37	0.0	-44.32	309.56	2.02	-42.30
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964680	0	37	0.0	-39.33	310.77	1.62	-37.71
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCO1	REAL250004964681	0	35	0.0	-47.37	297.78	-1.07	-48.44
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC=CC1	REAL250004964682	1	32	0.0	-49.34	281.25	0.11	-49.23
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964683	0	30	0.0	-71.35	274.01	-0.44	-71.79
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964684	0	39	0.0	-57.67	315.07	1.74	-55.93
[NH3+]C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCC1	REAL250004964685	1	37	0.0	-47.45	307.71	1.46	-45.99
C[C@@]1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[C@@H]([NH3+])C1	REAL250004964687	0	37	0.0	-67.42	308.96	0.64	-66.78
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964688	0	37	0.0	-39.88	310.66	1.57	-38.31
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CO1	REAL250004964689	0	35	0.0	-70.71	301.35	-1.07	-71.78
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964690	0	34	0.0	-50.45	303.51	1.60	-48.85
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964691	0	37	0.0	-63.21	306.03	1.79	-61.42
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964692	1	39	0.0	-45.86	313.42	1.53	-44.33
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964693	0	37	0.0	-72.54	307.73	1.15	-71.39
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=NO1	REAL250004964695	1	30	0.0	-87.39	282.49	-0.87	-88.26
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964696	0	34	0.0	-61.93	289.91	0.44	-61.49
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)C[C@@H]12	REAL250004964697	0	32	0.0	-65.32	285.89	0.25	-65.07
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964700	0	39	0.0	-40.01	321.54	1.22	-38.79
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004964701	0	35	0.0	-45.70	294.71	0.31	-45.39
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004964702	0	31	0.0	-73.01	286.73	-1.97	-74.98
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=NN1	REAL250004964702	1	31	0.0	-81.57	287.88	-2.35	-83.92
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964703	0	37	0.0	-40.62	305.07	2.48	-38.14
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964705	0	36	0.0	-42.87	295.39	0.97	-41.90
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964706	0	36	0.0	-40.23	299.56	0.46	-39.77
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964707	0	37	0.0	-36.52	306.34	2.09	-34.43
CC12CC(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)(C1)[NH2+]C2	REAL250004964708	0	35	0.0	-50.45	300.58	1.65	-48.80
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964709	0	39	0.0	-45.55	320.31	1.62	-43.93
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964710	0	37	0.0	-63.08	306.03	1.79	-61.29
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C[NH2+]C2	REAL250004964712	0	35	0.0	-68.78	297.50	2.01	-66.77
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964713	0	35	0.0	-42.37	289.31	-1.56	-43.93
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964714	0	33	0.0	-45.44	281.64	0.35	-45.09
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964715	0	33	0.0	-39.80	282.89	-0.06	-39.86
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964716	0	34	0.0	-52.82	286.78	0.43	-52.39
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)(C1)OC2	REAL250004964717	0	33	0.0	-71.11	291.95	-2.07	-73.18
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964720	1	33	0.0	-47.19	285.56	0.27	-46.92
CC1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[NH2+]C1	REAL250004964721	0	37	0.0	-57.85	303.14	1.82	-56.03
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964722	0	33	0.0	-72.60	285.64	0.13	-72.47
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964723	0	34	0.0	-44.91	289.73	0.39	-44.52
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964724	0	28	0.0	-66.88	256.40	-0.52	-67.40
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964725	0	35	0.0	-55.80	296.27	0.41	-55.39
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004964726	0	35	0.0	-72.17	294.41	1.85	-70.32
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CO1	REAL250004964727	0	35	0.0	-71.33	300.31	-1.14	-72.47
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC[NH2+]CCC1	REAL250004964728	0	35	0.0	-65.79	294.52	1.81	-63.98
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC([NH3+])C1	REAL250004964729	0	34	0.0	-64.11	292.13	0.05	-64.06
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964730	0	35	0.0	-72.98	301.39	1.33	-71.65
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964731	0	37	0.0	-57.97	304.38	1.83	-56.14
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004964732	0	37	0.0	-66.15	314.63	0.80	-65.35
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC=CC1	REAL250004964733	0	35	0.0	-56.20	292.93	1.83	-54.37
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC[NH2+]C12CC2	REAL250004964734	0	35	0.0	-52.84	300.22	1.52	-51.32
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)C[C@H]12	REAL250004964735	0	32	0.0	-79.67	283.40	0.68	-78.99
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C=CC[NH2+]C1	REAL250004964736	0	32	0.0	-56.59	276.81	1.30	-55.29
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964737	1	35	0.0	-38.24	296.79	-0.06	-38.30
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004964738	0	35	0.0	-39.39	292.08	1.60	-37.79
CC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C[NH2+]1	REAL250004964739	0	34	0.0	-53.56	290.20	0.99	-52.57
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964740	0	38	0.0	-70.86	315.10	0.16	-70.70
CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964741	1	35	0.0	-50.26	292.80	-0.60	-50.86
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964742	1	38	0.0	-48.81	311.62	0.15	-48.66
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964744	0	35	0.0	-47.60	293.80	0.68	-46.92
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964746	0	38	0.0	-60.39	315.36	1.24	-59.15
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964747	0	38	0.0	-46.90	310.77	0.19	-46.71
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964748	1	35	0.0	-50.20	292.78	-0.60	-50.80
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964749	0	38	0.0	-46.46	310.70	1.20	-45.26
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964750	1	35	0.0	-50.19	292.79	-0.60	-50.79
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964751	0	38	0.0	-46.24	315.47	1.54	-44.70
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964752	0	38	0.0	-46.46	310.69	1.21	-45.25
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964753	0	38	0.0	-65.98	311.02	0.04	-65.94
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964754	0	38	0.0	-46.99	310.78	0.19	-46.80
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964755	0	38	0.0	-46.97	310.78	0.19	-46.78
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964756	1	38	0.0	-48.78	311.64	0.15	-48.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964757	0	38	0.0	-46.43	310.67	1.20	-45.23
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964758	0	36	0.0	-67.91	303.98	0.12	-67.79
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964759	0	45	0.0	-55.27	339.46	1.87	-53.40
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964760	1	39	0.0	-47.06	307.54	0.78	-46.28
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964761	1	39	0.0	-46.93	307.23	0.79	-46.14
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964762	0	39	0.0	-43.10	308.63	0.89	-42.21
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CCC1	REAL250004964763	0	37	0.0	-41.33	293.91	1.52	-39.81
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964764	0	39	0.0	-43.07	308.63	0.89	-42.18
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CCC1	REAL250004964765	0	41	0.0	-76.21	314.61	1.57	-74.64
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CCC1	REAL250004964766	0	40	0.0	-39.41	310.70	2.25	-37.16
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CCC1	REAL250004964767	0	38	0.0	-75.63	305.05	0.96	-74.67
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCC1	REAL250004964768	0	40	0.0	-50.71	307.57	2.12	-48.59
CC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CCC1	REAL250004964769	0	38	0.0	-51.47	299.03	1.99	-49.48
CC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CCC1	REAL250004964771	0	35	0.0	-51.75	284.48	0.98	-50.77
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CCC1	REAL250004964772	0	38	0.0	-49.99	299.24	1.57	-48.42
CC1(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CCC1	REAL250004964773	0	41	0.0	-68.50	316.15	2.50	-66.00
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964774	1	37	0.0	-46.94	303.84	0.61	-46.33
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964775	0	42	0.0	-43.13	330.13	1.67	-41.46
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])S2)CCC1	REAL250004964776	0	34	0.0	-85.78	302.15	0.67	-85.11
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964777	0	42	0.0	-43.16	330.13	1.67	-41.49
CC1(S(=O)(=O)[N-]C(=O)C(C#N)C2CC[NH2+]CC2)CCC1	REAL250004964778	0	41	0.0	-65.02	327.90	2.09	-62.93
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CCC1	REAL250004964779	0	40	0.0	-61.95	316.71	2.26	-59.69
CC1(S(=O)(=O)[N-]C(=O)CC2CSCC[NH2+]2)CCC1	REAL250004964780	0	38	0.0	-41.44	310.23	2.02	-39.42
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964781	0	37	0.0	-55.22	293.68	1.19	-54.03
CC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CCC1	REAL250004964782	0	38	0.0	-76.61	298.83	2.12	-74.49
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964783	0	42	0.0	-68.54	317.08	0.72	-67.82
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2(C)[NH3+])CCC1	REAL250004964784	0	43	0.0	-42.44	317.51	1.35	-41.09
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CCC1	REAL250004964785	0	40	0.0	-60.40	309.88	1.41	-58.99
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC[NH2+]C1	REAL250004964787	0	41	0.0	-60.22	323.95	0.59	-59.63
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)CCC1	REAL250004964788	1	40	0.0	-57.68	333.39	1.35	-56.33
CC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CCC1	REAL250004964789	0	35	0.0	-83.15	288.82	0.34	-82.81
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964791	0	37	0.0	-44.13	294.38	0.87	-43.26
CC(C)C(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)[NH3+]	REAL250004964792	0	42	0.0	-44.98	306.77	1.09	-43.89
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964793	0	45	0.0	-41.34	324.79	1.69	-39.65
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CCC1	REAL250004964794	1	37	0.0	-52.33	311.89	0.57	-51.76
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964795	0	40	0.0	-70.11	309.23	0.89	-69.22
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CCC1	REAL250004964796	0	41	0.0	-75.32	322.46	2.53	-72.79
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC[NH2+]1	REAL250004964797	0	40	0.0	-49.26	307.92	1.97	-47.29
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004964798	0	37	0.0	-62.78	299.34	1.51	-61.27
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CCC1	REAL250004964799	0	34	0.0	-80.47	293.78	-0.33	-80.80
CC1(S(=O)(=O)[N-]C(=O)CCSCCC[NH3+])CCC1	REAL250004964801	0	40	0.0	-78.64	339.22	1.46	-77.18
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964802	0	37	0.0	-71.72	299.20	-0.74	-72.46
CC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CCC1	REAL250004964803	0	37	0.0	-60.89	299.80	0.49	-60.40
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CCC1	REAL250004964804	0	38	0.0	-87.01	309.93	1.06	-85.95
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CCC1	REAL250004964805	1	41	0.0	-51.93	321.56	1.73	-50.20
CC1(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CCC1	REAL250004964806	0	39	0.0	-84.49	321.38	2.69	-81.80
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964807	0	45	0.0	-50.55	333.06	1.66	-48.89
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964808	0	40	0.0	-58.78	310.67	1.89	-56.89
CC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CCC1	REAL250004964809	0	37	0.0	-73.55	299.06	0.48	-73.07
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CCC1	REAL250004964810	0	37	0.0	-54.28	298.11	1.17	-53.11
CC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CCC1	REAL250004964811	0	38	0.0	-55.59	307.03	-1.31	-56.90
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CCC1	REAL250004964813	0	37	0.0	-41.25	289.68	0.51	-40.74
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250004964814	0	40	0.0	-70.41	313.22	0.93	-69.48
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CCC1	REAL250004964815	0	40	0.0	-47.49	302.35	0.91	-46.58
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250004964816	0	40	0.0	-58.96	306.88	0.71	-58.25
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCCC[C@H]2[NH3+])CCC1	REAL250004964817	0	43	0.0	-48.92	319.61	1.40	-47.52
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CCC1	REAL250004964818	0	40	0.0	-70.91	314.12	1.01	-69.90
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC[NH2+]1	REAL250004964819	0	40	0.0	-66.18	313.79	2.00	-64.18
CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CCC1	REAL250004964821	0	39	0.0	-61.52	304.31	2.02	-59.50
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CCC1	REAL250004964822	0	41	0.0	-39.79	325.28	2.86	-36.93
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CCC1	REAL250004964823	0	41	0.0	-48.83	319.54	1.90	-46.93
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004964824	0	41	0.0	-50.54	325.87	0.37	-50.17
CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CCC1	REAL250004964825	0	38	0.0	-67.46	299.95	-0.14	-67.60
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CCC1	REAL250004964826	0	35	0.0	-44.94	283.34	1.46	-43.48
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CCC1	REAL250004964827	0	41	0.0	-74.60	327.44	2.62	-71.98
CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[NH2+]C[C@@H]2CCO3)CCC1	REAL250004964828	0	39	0.0	-63.57	308.90	-0.18	-63.75
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCOC2)CCC1	REAL250004964829	0	41	0.0	-60.52	308.78	0.05	-60.47
CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CCC1	REAL250004964830	0	35	0.0	-49.40	280.83	-0.38	-49.78
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)OC(C[NH3+])=C1	REAL250004964832	0	37	0.0	-83.76	311.35	0.31	-83.45
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964833	0	37	0.0	-47.51	303.61	-0.31	-47.82
CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CCC1	REAL250004964834	0	40	0.0	-54.98	326.62	2.78	-52.20
CC1(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CCC1	REAL250004964835	0	41	0.0	-61.52	324.20	2.60	-58.92
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CCC1	REAL250004964836	1	33	0.0	-57.29	284.37	-3.88	-61.17
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CCC1	REAL250004964837	0	34	0.0	-60.05	289.55	-0.01	-60.06
CC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CCC1	REAL250004964838	0	41	0.0	-59.66	314.49	2.23	-57.43
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964839	0	41	0.0	-64.10	330.12	2.54	-61.56
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[C@H]2[NH3+])CCC1	REAL250004964840	0	43	0.0	-71.75	321.26	1.83	-69.92
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CCC1	REAL250004964841	0	35	0.0	-46.34	278.29	1.00	-45.34
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964842	0	40	0.0	-55.60	314.32	1.83	-53.77
CC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CCC1	REAL250004964843	0	38	0.0	-36.87	289.86	2.52	-34.35
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CCC1	REAL250004964844	0	38	0.0	-61.91	293.17	1.38	-60.53
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CCC1	REAL250004964845	0	38	0.0	-50.47	299.72	2.10	-48.37
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CCC1	REAL250004964846	0	37	0.0	-68.31	292.74	1.27	-67.04
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CCC1	REAL250004964849	0	37	0.0	-90.25	310.53	1.59	-88.66
CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CCC1	REAL250004964850	0	37	0.0	-63.98	292.48	1.28	-62.70
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964852	1	39	0.0	-45.57	308.51	0.54	-45.03
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964855	0	42	0.0	-42.65	326.14	2.29	-40.36
CC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CCC1	REAL250004964857	0	42	0.0	-78.80	337.52	1.64	-77.16
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CCC1	REAL250004964859	1	37	0.0	-54.66	293.55	0.34	-54.32
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2=CC=CC=C2)CCC1	REAL250004964860	0	40	0.0	-41.78	325.30	2.37	-39.41
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CCC1	REAL250004964861	0	37	0.0	-79.36	310.54	1.58	-77.78
CC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CCC1	REAL250004964862	0	39	0.0	-76.11	316.02	0.86	-75.25
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CCC1	REAL250004964867	0	40	0.0	-65.88	310.28	2.00	-63.88
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CCC1	REAL250004964868	0	35	0.0	-44.12	283.89	1.37	-42.75
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC1	REAL250004964870	1	37	0.0	-52.36	293.65	0.79	-51.57
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964871	1	39	0.0	-50.70	306.48	0.65	-50.05
CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CCC1	REAL250004964872	0	41	0.0	-70.69	322.41	2.55	-68.14
CC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CCC1	REAL250004964873	0	34	0.0	-67.83	288.94	-3.64	-71.47
CC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CCC1	REAL250004964874	0	39	0.0	-65.41	306.01	-0.85	-66.26
CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CCC1	REAL250004964875	0	37	0.0	-42.83	305.07	2.23	-40.60
CC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CCC1	REAL250004964876	0	40	0.0	-61.55	306.82	0.72	-60.83
CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CCC1	REAL250004964877	0	37	0.0	-53.95	304.94	1.94	-52.01
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964879	0	39	0.0	-54.07	312.12	1.76	-52.31
COC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC[NH2+]CC1	REAL250004964880	0	41	0.0	-70.38	304.72	1.97	-68.41
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CCC1	REAL250004964881	0	37	0.0	-42.11	293.24	1.47	-40.64
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964882	1	37	0.0	-49.11	314.27	0.51	-48.60
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CCC1	REAL250004964884	0	37	0.0	-42.09	293.06	1.47	-40.62
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964885	1	37	0.0	-49.15	314.27	0.51	-48.64
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964886	1	39	0.0	-46.03	303.66	0.85	-45.18
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CCC1	REAL250004964887	0	35	0.0	-72.99	286.36	1.31	-71.68
CC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CCC1	REAL250004964888	0	37	0.0	-40.69	294.14	1.60	-39.09
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]C2)CCC1	REAL250004964889	0	43	0.0	-71.14	332.54	2.70	-68.44
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CCC1	REAL250004964890	0	35	0.0	-67.01	284.68	-0.02	-67.03
CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]CC2)CCC1	REAL250004964892	0	43	0.0	-73.89	332.70	2.72	-71.17
CC1(S(=O)(=O)[N-]C(=O)COC2CCC[NH2+]C2)CCC1	REAL250004964893	0	41	0.0	-72.94	326.85	1.63	-71.31
CC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CCC1	REAL250004964894	1	32	0.0	-40.27	273.70	0.54	-39.73
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964895	1	37	0.0	-48.33	303.20	-1.66	-49.99
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964896	1	39	0.0	-46.18	312.53	0.83	-45.35
CC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CCC1	REAL250004964898	0	40	0.0	-52.03	310.21	1.97	-50.06
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2=CC=CC=C2)CCC1	REAL250004964899	0	40	0.0	-54.76	321.25	2.78	-51.98
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CCC1	REAL250004964900	0	40	0.0	-55.92	306.33	1.64	-54.28
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CCC1	REAL250004964901	0	40	0.0	-45.17	306.30	1.88	-43.29
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CCC1	REAL250004964902	0	37	0.0	-62.35	293.24	0.96	-61.39
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC[NH2+]C1	REAL250004964903	0	40	0.0	-48.40	303.88	2.23	-46.17
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CCC1	REAL250004964905	0	40	0.0	-80.16	313.23	0.94	-79.22
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CCC1	REAL250004964906	0	40	0.0	-61.55	306.87	0.74	-60.81
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964907	0	39	0.0	-41.52	301.28	0.73	-40.79
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CCC1	REAL250004964910	0	37	0.0	-48.09	292.04	1.42	-46.67
CC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CCC1	REAL250004964911	0	38	0.0	-41.59	301.64	-0.13	-41.72
CC1(S(=O)(=O)[N-]C(=O)COCC[NH3+])CCC1	REAL250004964914	0	34	0.0	-64.53	285.33	-1.15	-65.68
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C[NH3+])=N2)CCC1	REAL250004964915	1	33	0.0	-84.35	296.95	-1.54	-85.89
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964916	0	39	0.0	-65.43	307.38	0.47	-64.96
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964919	0	40	0.0	-44.56	331.87	1.35	-43.21
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC[NH2+]1	REAL250004964920	0	41	0.0	-50.93	322.69	2.58	-48.35
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CCC1	REAL250004964922	0	40	0.0	-40.34	304.64	1.94	-38.40
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CCC1	REAL250004964924	0	34	0.0	-83.65	293.46	-0.32	-83.97
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CCC1	REAL250004964925	0	38	0.0	-44.95	299.23	1.54	-43.41
CC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CCC1	REAL250004964926	0	34	0.0	-60.06	279.91	0.49	-59.57
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964927	0	39	0.0	-63.68	305.50	-1.18	-64.86
CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CCCO2)CCC1	REAL250004964928	0	41	0.0	-43.84	329.47	1.02	-42.82
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CCC1	REAL250004964929	0	37	0.0	-42.18	298.61	0.86	-41.32
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CCC1	REAL250004964934	0	38	0.0	-61.37	304.61	1.64	-59.73
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964936	0	39	0.0	-70.93	297.97	0.42	-70.51
CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CCC1	REAL250004964937	0	38	0.0	-62.09	306.58	1.85	-60.24
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964938	0	34	0.0	-65.72	283.95	-1.42	-67.14
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(F)F)CCC1	REAL250004964939	0	37	0.0	-74.24	301.69	1.35	-72.89
CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CCC1	REAL250004964940	0	41	0.0	-49.57	324.22	2.82	-46.75
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CCC1	REAL250004964941	0	35	0.0	-72.28	300.87	-1.21	-73.49
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964945	0	45	0.0	-43.63	314.97	3.21	-40.42
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964946	0	41	0.0	-57.88	326.35	0.27	-57.61
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964947	1	42	0.0	-45.38	326.41	1.20	-44.18
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964948	0	39	0.0	-42.27	312.68	2.11	-40.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004964950	0	37	0.0	-51.22	291.10	1.55	-49.67
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964951	0	39	0.0	-41.33	311.78	1.94	-39.39
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964952	0	37	0.0	-39.69	300.27	1.90	-37.79
CC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CCC1	REAL250004964954	0	38	0.0	-71.75	304.55	0.56	-71.19
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964955	0	40	0.0	-44.01	302.90	2.00	-42.01
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CCC1	REAL250004964956	0	36	0.0	-87.17	310.09	-2.02	-89.19
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CCC1	REAL250004964957	0	37	0.0	-66.81	294.03	1.29	-65.52
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CCC1	REAL250004964958	0	35	0.0	-67.01	284.68	-0.02	-67.03
CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CCC1	REAL250004964960	0	37	0.0	-45.61	293.49	0.43	-45.18
CC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CCC1	REAL250004964961	0	38	0.0	-46.45	298.68	-0.26	-46.71
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CCC1	REAL250004964963	1	37	0.0	-45.90	300.97	0.84	-45.06
CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CCC1	REAL250004964964	0	40	0.0	-68.30	316.47	2.06	-66.24
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C[NH2+]CC3=C2)CCC1	REAL250004964965	0	38	0.0	-84.64	313.62	2.87	-81.77
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964967	1	40	0.0	-45.82	325.34	1.39	-44.43
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CCC1	REAL250004964968	0	35	0.0	-67.02	284.85	-0.02	-67.04
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964969	0	42	0.0	-41.48	317.19	1.12	-40.36
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CCC1	REAL250004964970	0	40	0.0	-59.22	307.37	1.72	-57.50
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CCC1	REAL250004964971	1	37	0.0	-46.68	297.55	0.57	-46.11
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CCC1	REAL250004964974	0	40	0.0	-51.29	305.37	2.06	-49.23
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CCC1	REAL250004964976	0	37	0.0	-44.25	301.99	1.62	-42.63
CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CCC1	REAL250004964977	0	40	0.0	-72.96	303.86	1.75	-71.21
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004964978	0	40	0.0	-46.13	306.51	1.83	-44.30
CC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CCC1	REAL250004964979	0	40	0.0	-56.81	303.62	1.83	-54.98
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CCC1	REAL250004964980	0	36	0.0	-70.94	305.87	-0.26	-71.20
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964981	0	39	0.0	-68.88	316.26	1.96	-66.92
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004964982	0	40	0.0	-89.09	328.24	2.31	-86.78
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964986	1	42	0.0	-46.36	330.10	1.35	-45.01
CC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CCC1	REAL250004964987	0	40	0.0	-65.25	313.98	1.00	-64.25
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CCC1	REAL250004964988	0	41	0.0	-40.19	309.42	2.39	-37.80
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964989	0	42	0.0	-41.45	317.18	1.12	-40.33
CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)C[NH2+]2)CCC1	REAL250004964990	0	43	0.0	-40.37	334.16	2.56	-37.81
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CCC1	REAL250004964991	1	32	0.0	-41.02	275.71	0.56	-40.46
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964992	0	37	0.0	-45.24	289.51	1.35	-43.89
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004964994	1	40	0.0	-54.72	313.23	1.04	-53.68
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2(C)C)CCC1	REAL250004964995	1	43	0.0	-53.51	321.94	1.69	-51.82
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CCC1	REAL250004964997	1	38	0.0	-45.65	298.53	-1.34	-46.99
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964998	0	42	0.0	-42.70	321.79	1.27	-41.43
CC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2CCCC[NH2+]2)CCC1	REAL250004964999	0	43	0.0	-60.42	332.72	2.97	-57.45
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC[NH3+])C=C2)CCC1	REAL250004965000	0	40	0.0	-92.82	332.04	2.37	-90.45
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965001	1	39	0.0	-55.91	325.00	0.09	-55.82
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCCC2)CCC1	REAL250004965003	0	43	0.0	-66.22	332.33	1.79	-64.43
CC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CCC1	REAL250004965005	0	35	0.0	-41.44	280.92	-2.08	-43.52
CC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CCC1	REAL250004965006	1	36	0.0	-52.44	281.68	0.24	-52.20
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965007	0	37	0.0	-41.91	301.58	-1.55	-43.46
CC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CCC1	REAL250004965008	0	38	0.0	-59.34	301.22	2.03	-57.31
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965009	0	39	0.0	-45.01	320.28	0.17	-44.84
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965010	1	40	0.0	-53.55	307.07	1.22	-52.33
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965012	0	40	0.0	-61.79	308.96	1.47	-60.32
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965013	0	36	0.0	-44.77	299.53	-1.86	-46.63
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(C)C)CCC1	REAL250004965014	0	43	0.0	-63.31	321.27	2.06	-61.25
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CCC1	REAL250004965015	0	36	0.0	-78.21	305.56	-0.23	-78.44
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2CCOC2)CCC1	REAL250004965017	0	41	0.0	-70.53	312.48	-1.05	-71.58
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCCC[NH2+]2)CCC1	REAL250004965018	0	43	0.0	-60.53	332.77	2.97	-57.56
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)(C)C2)CCC1	REAL250004965019	1	43	0.0	-54.64	331.17	1.44	-53.20
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)OC3)CCC1	REAL250004965020	0	39	0.0	-77.78	317.32	-0.99	-78.77
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965021	1	38	0.0	-58.25	308.67	-1.22	-59.47
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2C[NH3+])CCC1	REAL250004965022	0	43	0.0	-60.14	320.40	1.40	-58.74
CC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])C2CCC2)CCC1	REAL250004965023	0	43	0.0	-54.98	330.53	1.93	-53.05
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(F)F)CCC1	REAL250004965024	0	37	0.0	-65.34	305.36	1.32	-64.02
CC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CCC1	REAL250004965025	0	38	0.0	-78.84	305.31	-0.36	-79.20
CC1(S(=O)(=O)[N-]C(=O)C2=C3C[NH2+]CCN3C=N2)CCC1	REAL250004965026	0	38	0.0	-76.35	310.89	1.85	-74.50
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CCC1	REAL250004965028	0	41	0.0	-62.43	318.33	2.06	-60.37
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CCC1	REAL250004965029	0	40	0.0	-61.55	317.10	2.33	-59.22
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965030	1	39	0.0	-46.14	312.54	0.83	-45.31
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCOC2)CCC1	REAL250004965033	0	41	0.0	-71.72	321.63	-0.86	-72.58
CC1(S(=O)(=O)[N-]C(=O)CC[C@]2(C)CCC[NH2+]2)CCC1	REAL250004965034	0	43	0.0	-59.85	330.92	2.62	-57.23
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC(OC)C1	REAL250004965035	0	41	0.0	-48.40	327.30	0.33	-48.07
CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CCC1	REAL250004965036	1	38	0.0	-53.36	304.33	-2.96	-56.32
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C[NH2+]2)CCC1	REAL250004965037	0	43	0.0	-40.22	327.00	2.64	-37.58
CC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CCC1	REAL250004965039	0	36	0.0	-48.80	291.07	-0.87	-49.67
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250004965040	0	37	0.0	-71.04	295.11	0.29	-70.75
CC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CCC1	REAL250004965042	0	35	0.0	-68.91	283.93	1.32	-67.59
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CNN=C32)CCC1	REAL250004965044	0	38	0.0	-67.47	309.83	-0.11	-67.58
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CCC1	REAL250004965045	0	41	0.0	-83.56	312.70	1.45	-82.11
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CCC1	REAL250004965047	0	37	0.0	-59.58	292.63	1.25	-58.33
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CS2)CCC1	REAL250004965048	0	34	0.0	-46.78	295.52	0.54	-46.24
CC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CCC1	REAL250004965049	0	38	0.0	-71.99	310.08	0.92	-71.07
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CCC1	REAL250004965050	0	41	0.0	-61.29	325.96	2.60	-58.69
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CCC1	REAL250004965051	0	41	0.0	-48.07	310.05	2.15	-45.92
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965052	0	41	0.0	-72.12	323.92	1.10	-71.02
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CCC1	REAL250004965053	0	34	0.0	-53.49	289.87	-0.42	-53.91
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CCC1	REAL250004965054	0	41	0.0	-41.89	316.47	2.48	-39.41
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965055	0	40	0.0	-50.16	307.09	1.81	-48.35
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[C@@H]([NH3+])CC2)CCC1	REAL250004965056	0	43	0.0	-76.54	323.89	1.40	-75.14
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CCC1	REAL250004965057	0	41	0.0	-39.88	325.92	2.81	-37.07
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(F)(F)C2)CCC1	REAL250004965059	1	37	0.0	-51.03	311.29	0.69	-50.34
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965060	1	38	0.0	-51.41	308.21	-1.26	-52.67
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCOC2)CCC1	REAL250004965061	1	41	0.0	-49.08	323.29	-0.74	-49.82
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965062	0	40	0.0	-43.98	302.87	1.99	-41.99
CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCSC2)CCC1	REAL250004965063	0	38	0.0	-43.71	307.48	0.87	-42.84
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965064	0	40	0.0	-64.32	313.32	1.87	-62.45
CC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CCC1	REAL250004965065	0	34	0.0	-76.99	296.05	-0.13	-77.12
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CCC1	REAL250004965066	0	37	0.0	-41.94	294.42	1.07	-40.87
CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CCC1	REAL250004965067	0	37	0.0	-42.22	298.62	0.86	-41.36
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CCC1	REAL250004965068	0	37	0.0	-41.87	300.82	1.67	-40.20
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C[NH2+]C1	REAL250004965069	0	38	0.0	-61.34	307.28	1.22	-60.12
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C2(C)C)CCC1	REAL250004965070	0	43	0.0	-62.62	327.95	2.26	-60.36
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)C[NH2+]1	REAL250004965071	0	40	0.0	-48.62	307.29	1.92	-46.70
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CCC1	REAL250004965072	0	34	0.0	-50.50	288.19	-0.49	-50.99
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)[NH2+]C1	REAL250004965073	0	40	0.0	-46.54	306.50	1.82	-44.72
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965074	0	36	0.0	-54.01	305.75	-0.53	-54.54
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965075	1	39	0.0	-51.17	299.24	0.46	-50.71
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CCC1	REAL250004965076	0	41	0.0	-42.58	321.72	2.42	-40.16
CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CCC1	REAL250004965077	0	37	0.0	-50.26	297.68	1.14	-49.12
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)[NH2+]C1	REAL250004965078	0	40	0.0	-46.54	306.38	1.84	-44.70
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(C(F)F)C2)CCC1	REAL250004965079	1	37	0.0	-52.12	306.76	0.62	-51.50
CC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CCC1	REAL250004965080	0	37	0.0	-69.85	306.28	-1.31	-71.16
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CCC1	REAL250004965081	0	38	0.0	-44.68	302.45	2.12	-42.56
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC[NH2+]CC3)CC2)CCC1	REAL250004965082	0	42	0.0	-77.46	334.84	3.26	-74.20
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C[NH3+])CC2)CCC1	REAL250004965083	0	43	0.0	-84.76	331.49	1.69	-83.07
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCCCC2)CCC1	REAL250004965084	1	43	0.0	-51.01	308.13	1.60	-49.41
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CCC1	REAL250004965085	0	41	0.0	-47.04	309.51	2.35	-44.69
CC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CCC1	REAL250004965087	0	38	0.0	-71.37	310.17	0.95	-70.42
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965088	0	37	0.0	-69.89	301.96	0.48	-69.41
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)CCC1	REAL250004965089	0	40	0.0	-75.24	321.01	1.26	-73.98
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC[NH2+]CC1	REAL250004965090	0	42	0.0	-57.67	321.20	2.95	-54.72
CC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CCC1	REAL250004965091	0	37	0.0	-76.79	299.11	0.43	-76.36
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CCC1	REAL250004965092	0	37	0.0	-55.50	293.80	0.24	-55.26
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965093	1	36	0.0	-39.76	302.68	-0.57	-40.33
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CCC1	REAL250004965094	0	41	0.0	-56.49	328.42	1.67	-54.82
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)[NH2+]1	REAL250004965095	0	40	0.0	-39.30	313.77	2.25	-37.05
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CCC1	REAL250004965096	0	41	0.0	-45.37	309.14	1.98	-43.39
CC1(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CCC1	REAL250004965097	0	41	0.0	-70.93	316.14	2.57	-68.36
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CCC1	REAL250004965099	0	41	0.0	-64.53	315.65	2.18	-62.35
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965100	0	39	0.0	-66.05	309.45	0.84	-65.21
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CCC1	REAL250004965101	0	37	0.0	-66.61	299.92	0.74	-65.87
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CCC1	REAL250004965102	1	41	0.0	-53.18	316.32	1.46	-51.72
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C[NH3+])C=C2)CCC1	REAL250004965103	0	40	0.0	-79.75	332.91	2.18	-77.57
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250004965104	0	40	0.0	-70.41	313.22	0.93	-69.48
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC[NH2+]C1	REAL250004965106	0	40	0.0	-68.20	311.11	1.73	-66.47
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CCC1	REAL250004965107	0	40	0.0	-43.48	315.08	1.73	-41.75
CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CCC1	REAL250004965108	0	40	0.0	-42.52	315.18	1.80	-40.72
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CCC1	REAL250004965109	0	38	0.0	-52.29	302.78	-0.93	-53.22
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CCC1	REAL250004965110	1	35	0.0	-52.93	285.43	0.29	-52.64
CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2C[NH2+]CC3)CCC1	REAL250004965111	0	37	0.0	-71.83	306.74	1.03	-70.80
CC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CCC1	REAL250004965112	0	33	0.0	-69.00	279.49	-0.66	-69.66
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965113	0	42	0.0	-70.73	318.54	1.30	-69.43
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCC[NH2+]1	REAL250004965114	0	43	0.0	-60.02	324.57	2.57	-57.45
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CCC1	REAL250004965115	1	40	0.0	-46.50	308.93	1.22	-45.28
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965116	1	43	0.0	-46.95	338.34	1.65	-45.30
CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]CC2)CCC1	REAL250004965118	0	40	0.0	-50.09	311.12	1.71	-48.38
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CCC1	REAL250004965120	0	41	0.0	-45.27	310.04	2.57	-42.70
CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CCC1	REAL250004965121	0	40	0.0	-65.86	313.33	0.80	-65.06
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@@H]2CC[C@H](C3)[NH2+]2)CCC1	REAL250004965122	0	42	0.0	-73.66	320.47	2.95	-70.71
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965123	1	43	0.0	-48.14	345.33	0.06	-48.08
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965124	1	40	0.0	-48.30	325.06	-0.69	-48.99
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CCC1	REAL250004965125	0	40	0.0	-42.47	315.02	1.78	-40.69
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CCC1	REAL250004965126	0	38	0.0	-69.13	306.95	-1.32	-70.45
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965127	0	37	0.0	-54.40	307.75	1.78	-52.62
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CCC1	REAL250004965128	0	40	0.0	-68.50	310.25	1.96	-66.54
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965129	1	42	0.0	-43.59	319.33	1.26	-42.33
CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CC[NH2+]2)CCC1	REAL250004965131	0	37	0.0	-44.42	304.51	1.60	-42.82
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CCC1	REAL250004965132	0	40	0.0	-70.34	313.22	0.93	-69.41
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965133	0	41	0.0	-78.29	322.45	0.18	-78.11
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]CC2)CCC1	REAL250004965135	0	40	0.0	-64.75	314.36	2.01	-62.74
CC1(S(=O)(=O)[N-]C(=O)C2CCCC([NH3+])CC2)CCC1	REAL250004965136	0	43	0.0	-79.81	323.31	1.40	-78.41
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CCC1	REAL250004965138	0	36	0.0	-84.95	306.46	-0.33	-85.28
CC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CCC1	REAL250004965139	1	33	0.0	-85.30	287.96	-1.09	-86.39
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CCC1	REAL250004965140	0	37	0.0	-64.30	295.87	0.22	-64.08
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965141	0	43	0.0	-54.65	331.41	1.21	-53.44
CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CCC1	REAL250004965142	0	41	0.0	-58.82	314.22	2.82	-56.00
CC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])CCO2)CCC1	REAL250004965143	0	41	0.0	-73.37	319.22	0.42	-72.95
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CCC1	REAL250004965144	0	41	0.0	-43.69	304.98	1.58	-42.11
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CCC1	REAL250004965145	0	41	0.0	-47.16	321.81	2.63	-44.53
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CCC1	REAL250004965147	0	35	0.0	-70.14	290.13	0.43	-69.71
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CCC1	REAL250004965148	1	38	0.0	-56.29	308.37	1.19	-55.10
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965150	0	41	0.0	-49.97	318.71	0.21	-49.76
CC1(S(=O)(=O)[N-]C(=O)CC2COC(C[NH3+])C2)CCC1	REAL250004965151	0	41	0.0	-74.99	326.18	-0.60	-75.59
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965152	0	42	0.0	-44.44	325.61	1.24	-43.20
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004965153	0	38	0.0	-50.15	299.12	0.49	-49.66
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CCC1	REAL250004965154	0	34	0.0	-71.49	292.21	-2.19	-73.68
CC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CCC1	REAL250004965154	1	34	0.0	-87.89	292.11	-2.18	-90.07
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CCC1	REAL250004965155	0	40	0.0	-39.33	310.55	2.26	-37.07
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CCC1	REAL250004965156	0	41	0.0	-71.33	316.25	2.14	-69.19
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965158	0	39	0.0	-41.52	300.86	0.74	-40.78
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965159	0	39	0.0	-42.91	303.92	0.62	-42.29
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CCC1	REAL250004965160	0	40	0.0	-39.38	310.74	2.26	-37.12
CC12CC(C(=O)[N-]S(=O)(=O)C3(C)CCC3)(C1)[NH2+]C2	REAL250004965161	0	38	0.0	-50.49	305.91	1.48	-49.01
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965163	0	42	0.0	-43.09	325.78	1.40	-41.69
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CCC1	REAL250004965164	0	40	0.0	-68.59	310.43	1.97	-66.62
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C[NH2+]C2	REAL250004965166	0	38	0.0	-69.41	303.11	1.78	-67.63
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC[NH2+]C1	REAL250004965167	0	41	0.0	-59.21	324.08	2.14	-57.07
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC[NH2+]C1	REAL250004965168	0	43	0.0	-43.88	315.41	2.97	-40.91
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CCC1	REAL250004965169	0	41	0.0	-63.49	321.17	3.12	-60.37
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CCC1	REAL250004965170	0	38	0.0	-45.38	293.73	-1.38	-46.76
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CCC1	REAL250004965171	0	37	0.0	-55.71	294.05	0.27	-55.44
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC[NH2+]C1	REAL250004965172	0	43	0.0	-70.14	324.81	2.03	-68.11
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CCC1	REAL250004965173	1	41	0.0	-47.84	319.62	1.94	-45.90
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCSCC2)CCC1	REAL250004965174	1	38	0.0	-44.39	296.00	1.82	-42.57
CC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CCC1	REAL250004965175	0	36	0.0	-76.61	296.14	-1.90	-78.51
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CCC1	REAL250004965178	0	41	0.0	-52.92	316.03	2.12	-50.80
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])S2)CCC1	REAL250004965179	1	33	0.0	-81.57	297.23	-1.29	-82.86
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965180	0	37	0.0	-71.96	308.02	-0.41	-72.37
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965181	0	45	0.0	-67.93	336.50	1.53	-66.40
CC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CCC1	REAL250004965184	0	40	0.0	-56.46	308.62	1.60	-54.86
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965185	0	36	0.0	-72.08	295.36	-0.15	-72.23
CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CCC1	REAL250004965186	0	36	0.0	-88.68	309.47	-0.32	-89.00
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965187	0	37	0.0	-50.04	294.46	0.76	-49.28
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2=CC=CN=C2)CCC1	REAL250004965188	0	39	0.0	-43.23	320.18	0.58	-42.65
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CCC1	REAL250004965189	0	38	0.0	-59.82	300.71	0.59	-59.23
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CCC1	REAL250004965190	0	38	0.0	-70.45	300.05	1.63	-68.82
CC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CCC1	REAL250004965191	0	38	0.0	-69.80	305.74	-1.36	-71.16
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])CCO2)CCC1	REAL250004965192	0	41	0.0	-74.34	318.09	-0.90	-75.24
CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CCC1	REAL250004965193	0	41	0.0	-62.04	314.61	1.56	-60.48
CC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CCC1	REAL250004965194	0	38	0.0	-71.93	298.76	1.99	-69.94
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CCC1	REAL250004965195	0	41	0.0	-57.78	315.60	2.22	-55.56
CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC([NH3+])C1	REAL250004965196	0	37	0.0	-68.02	297.09	0.23	-67.79
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CCC1	REAL250004965197	0	38	0.0	-71.07	306.83	1.11	-69.96
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CO[C@H]3C[NH2+]C[C@H]32)CCC1	REAL250004965198	0	39	0.0	-56.39	304.54	-0.41	-56.80
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)(C)O2)CCC1	REAL250004965199	0	41	0.0	-67.44	319.63	1.29	-66.15
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CCC1	REAL250004965200	1	35	0.0	-72.67	296.48	0.89	-71.78
CC1(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CCC1	REAL250004965201	0	41	0.0	-59.64	308.18	1.61	-58.03
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CCC1	REAL250004965202	0	40	0.0	-56.14	309.84	1.61	-54.53
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)(C)CO2)CCC1	REAL250004965203	0	41	0.0	-62.62	321.06	1.19	-61.43
CC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CCC1	REAL250004965204	0	40	0.0	-67.10	315.41	0.80	-66.30
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CCC1	REAL250004965205	0	38	0.0	-57.55	297.15	1.66	-55.89
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CCC1	REAL250004965206	0	41	0.0	-38.26	300.99	2.82	-35.44
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CCC1	REAL250004965207	0	38	0.0	-57.63	304.15	1.72	-55.91
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965208	0	43	0.0	-57.13	331.48	2.24	-54.89
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CCC1	REAL250004965209	0	37	0.0	-81.28	303.35	0.45	-80.83
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CCC1	REAL250004965210	0	37	0.0	-71.79	304.71	0.50	-71.29
CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CCC1	REAL250004965211	0	35	0.0	-79.27	289.05	0.45	-78.82
CC1(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CCC1	REAL250004965212	0	41	0.0	-53.14	314.74	1.37	-51.77
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCOC2)CCC1	REAL250004965213	1	41	0.0	-49.76	318.56	-0.31	-50.07
CC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CCC1	REAL250004965214	0	35	0.0	-59.92	284.05	1.13	-58.79
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965216	1	38	0.0	-40.87	301.00	0.12	-40.75
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CCC1	REAL250004965217	0	38	0.0	-42.76	296.49	1.77	-40.99
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965218	0	41	0.0	-45.22	318.37	0.23	-44.99
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965219	0	41	0.0	-42.72	329.15	0.63	-42.09
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CCC1	REAL250004965220	1	41	0.0	-47.62	323.31	2.00	-45.62
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CCC1	REAL250004965221	0	37	0.0	-83.94	315.08	-0.52	-84.46
CC1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C[NH2+]1	REAL250004965222	0	37	0.0	-60.26	294.97	1.19	-59.07
COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004965223	1	39	0.0	-51.68	309.61	0.11	-51.57
C[NH2+]CC(=O)[N-]S(=O)(=O)[C@H]1CCCC[C@H]1C(=O)OC	REAL250004965225	0	39	0.0	-48.51	310.23	1.48	-47.03
COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004965226	1	39	0.0	-51.27	309.62	0.11	-51.16
COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004965227	1	39	0.0	-51.19	309.19	0.19	-51.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)O1	REAL250004965228	1	39	0.0	-47.35	327.08	-0.15	-47.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)O1	REAL250004965229	1	39	0.0	-46.83	327.08	-0.15	-46.98
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965230	0	39	0.0	-44.89	327.53	0.23	-44.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)O1	REAL250004965231	0	37	0.0	-43.20	313.06	0.81	-42.39
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965232	0	39	0.0	-45.55	327.52	0.23	-45.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)O1	REAL250004965233	0	38	0.0	-73.39	324.12	0.30	-73.09
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)O1	REAL250004965234	0	38	0.0	-47.33	316.78	1.20	-46.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)O1	REAL250004965236	0	35	0.0	-49.23	303.05	0.29	-48.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)O1	REAL250004965237	0	38	0.0	-46.59	318.00	0.90	-45.69
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965238	1	37	0.0	-48.54	322.74	-0.08	-48.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)O1	REAL250004965239	0	37	0.0	-59.13	308.74	0.39	-58.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)O1	REAL250004965240	0	38	0.0	-73.87	317.74	1.42	-72.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])O1	REAL250004965241	0	36	0.0	-70.22	305.60	-0.75	-70.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)O1	REAL250004965242	0	34	0.0	-52.12	299.94	-0.91	-53.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])O1	REAL250004965243	0	36	0.0	-45.31	303.98	-0.82	-46.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)O1	REAL250004965244	0	35	0.0	-80.02	307.73	-0.38	-80.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)O1	REAL250004965245	0	37	0.0	-48.62	314.57	0.08	-48.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)O1	REAL250004965246	1	37	0.0	-53.87	330.76	-0.12	-53.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)O1	REAL250004965247	0	37	0.0	-62.40	317.79	0.78	-61.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)O1	REAL250004965248	0	34	0.0	-78.75	312.67	-1.03	-79.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)O1	REAL250004965250	0	37	0.0	-71.64	318.13	-1.36	-73.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)O1	REAL250004965251	0	37	0.0	-62.94	319.08	-0.10	-63.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)O1	REAL250004965252	0	38	0.0	-84.09	328.83	0.35	-83.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)O1	REAL250004965253	0	37	0.0	-72.57	317.96	-0.20	-72.77
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])O1	REAL250004965254	0	37	0.0	-42.54	308.56	-0.17	-42.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])O1	REAL250004965255	0	34	0.0	-60.26	296.81	-0.76	-61.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)O1	REAL250004965256	0	35	0.0	-46.24	302.08	0.79	-45.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])O1	REAL250004965257	0	35	0.0	-47.78	299.68	-0.94	-48.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)O1	REAL250004965258	1	33	0.0	-60.31	303.27	-4.55	-64.86
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)O1	REAL250004965259	0	35	0.0	-44.03	295.46	0.56	-43.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)O1	REAL250004965260	0	38	0.0	-41.25	307.51	1.83	-39.42
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)O1	REAL250004965261	0	38	0.0	-61.24	311.55	0.74	-60.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)O1	REAL250004965262	0	38	0.0	-47.03	318.38	1.39	-45.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)O1	REAL250004965263	0	34	0.0	-44.10	292.58	0.02	-44.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)O1	REAL250004965264	0	37	0.0	-67.68	311.50	0.60	-67.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])O1	REAL250004965267	0	33	0.0	-68.29	291.92	-1.40	-69.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)O1	REAL250004965268	0	37	0.0	-61.30	311.38	0.59	-60.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)O1	REAL250004965269	1	36	0.0	-47.29	304.54	-0.47	-47.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)O1	REAL250004965270	1	39	0.0	-48.78	326.12	0.11	-48.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])O1	REAL250004965271	0	36	0.0	-73.23	313.42	-0.61	-73.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)O1	REAL250004965273	1	33	0.0	-46.89	288.43	-1.41	-48.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)O1	REAL250004965276	1	37	0.0	-51.35	311.53	-0.29	-51.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])O1	REAL250004965277	0	39	0.0	-75.00	334.91	0.17	-74.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)O1	REAL250004965279	0	33	0.0	-57.82	292.16	-0.32	-58.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)O1	REAL250004965280	0	35	0.0	-41.38	302.00	0.74	-40.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)O1	REAL250004965281	1	37	0.0	-48.65	313.00	0.15	-48.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])O1	REAL250004965282	0	33	0.0	-46.24	287.57	-1.33	-47.57
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965283	1	39	0.0	-47.38	325.38	-0.05	-47.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)O1	REAL250004965284	0	34	0.0	-60.10	293.63	-0.19	-60.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])O1	REAL250004965285	0	34	0.0	-67.96	307.83	-4.33	-72.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)O1	REAL250004965286	0	37	0.0	-44.13	323.96	1.54	-42.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)O1	REAL250004965287	0	37	0.0	-54.33	323.83	1.25	-53.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)O1	REAL250004965288	0	36	0.0	-42.22	309.46	0.50	-41.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)O1	REAL250004965289	0	39	0.0	-54.46	331.01	1.06	-53.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)O1	REAL250004965290	0	34	0.0	-42.08	302.28	0.70	-41.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)O1	REAL250004965291	0	37	0.0	-42.94	311.49	0.86	-42.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)O1	REAL250004965292	0	33	0.0	-44.45	287.49	-0.35	-44.80
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)O1	REAL250004965293	1	36	0.0	-48.12	303.64	-0.80	-48.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)O1	REAL250004965294	0	34	0.0	-44.93	293.76	-0.03	-44.96
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)O1	REAL250004965295	0	37	0.0	-42.78	311.51	0.86	-41.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)O1	REAL250004965296	1	36	0.0	-47.57	303.21	-0.82	-48.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC)O1	REAL250004965297	1	39	0.0	-47.44	322.55	0.16	-47.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)O1	REAL250004965298	0	35	0.0	-71.91	305.21	0.62	-71.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)O1	REAL250004965299	0	37	0.0	-42.72	312.66	0.87	-41.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)O1	REAL250004965300	0	35	0.0	-64.73	303.57	-0.59	-65.32
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965301	0	33	0.0	-44.18	292.29	-0.01	-44.19
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)O1	REAL250004965302	0	34	0.0	-67.92	296.73	-0.98	-68.90
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965303	1	36	0.0	-47.35	309.93	-0.65	-48.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)O1	REAL250004965304	1	32	0.0	-42.47	294.57	-0.13	-42.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC)O1	REAL250004965305	1	37	0.0	-50.12	322.11	-2.35	-52.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)O1	REAL250004965306	0	33	0.0	-44.57	287.49	-0.36	-44.93
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965307	1	39	0.0	-47.38	331.43	0.14	-47.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])O1	REAL250004965308	0	33	0.0	-63.89	287.81	-1.51	-65.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)O1	REAL250004965309	0	37	0.0	-58.68	312.04	0.32	-58.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])O1	REAL250004965310	0	33	0.0	-45.59	287.57	-1.33	-46.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])O1	REAL250004965311	0	33	0.0	-46.24	287.57	-1.33	-47.57
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)O1	REAL250004965312	0	39	0.0	-45.26	322.68	-0.02	-45.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)O1	REAL250004965314	1	34	0.0	-50.81	294.12	-0.83	-51.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)O1	REAL250004965315	1	35	0.0	-42.60	302.65	-1.53	-44.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)O1	REAL250004965316	0	37	0.0	-46.44	311.93	0.59	-45.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)O1	REAL250004965317	1	35	0.0	-42.50	302.64	-1.53	-44.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])O1	REAL250004965318	0	34	0.0	-64.25	304.22	-1.72	-65.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])O1	REAL250004965319	0	39	0.0	-64.94	326.02	-0.43	-65.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])O1	REAL250004965320	0	36	0.0	-66.39	309.89	-0.67	-67.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])O1	REAL250004965321	0	36	0.0	-44.44	302.78	-0.72	-45.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)O1	REAL250004965322	0	34	0.0	-81.05	312.36	-1.02	-82.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)O1	REAL250004965323	0	38	0.0	-46.68	318.13	0.78	-45.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)O1	REAL250004965324	0	34	0.0	-58.26	298.73	-0.15	-58.41
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)O1	REAL250004965325	1	33	0.0	-47.34	288.43	-1.41	-48.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)O1	REAL250004965326	0	37	0.0	-44.29	313.33	0.42	-43.87
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)O1	REAL250004965328	0	38	0.0	-62.10	323.44	0.97	-61.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])O1	REAL250004965330	0	39	0.0	-71.27	316.86	-0.18	-71.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)O1	REAL250004965331	0	38	0.0	-67.63	322.56	1.25	-66.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)O1	REAL250004965332	0	34	0.0	-57.23	295.17	-0.46	-57.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)O1	REAL250004965333	0	34	0.0	-63.77	302.85	-1.98	-65.75
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965334	0	32	0.0	-46.10	298.04	0.48	-45.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)O1	REAL250004965337	0	39	0.0	-43.44	331.57	1.42	-42.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)O1	REAL250004965338	0	37	0.0	-47.88	310.04	0.86	-47.02
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965339	0	36	0.0	-42.81	309.17	0.48	-42.33
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965340	0	39	0.0	-42.50	330.67	1.24	-41.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)O1	REAL250004965341	0	37	0.0	-40.70	319.16	1.20	-39.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)O1	REAL250004965342	0	37	0.0	-66.54	312.93	0.63	-65.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)O1	REAL250004965343	0	35	0.0	-64.75	303.56	-0.59	-65.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)O1	REAL250004965345	0	37	0.0	-47.00	312.39	-0.22	-47.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)O1	REAL250004965346	1	37	0.0	-47.21	319.87	0.14	-47.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)O1	REAL250004965348	0	35	0.0	-63.97	303.58	-0.59	-64.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)O1	REAL250004965349	1	37	0.0	-48.15	316.31	-0.08	-48.23
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)O1	REAL250004965350	0	36	0.0	-58.79	309.55	0.37	-58.42
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)O1	REAL250004965351	0	36	0.0	-45.85	303.74	0.34	-45.51
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)O1	REAL250004965352	0	34	0.0	-67.35	296.16	-1.01	-68.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])O1	REAL250004965353	0	36	0.0	-65.05	304.10	-0.89	-65.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)O1	REAL250004965355	0	39	0.0	-68.12	335.16	1.27	-66.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)O1	REAL250004965356	1	32	0.0	-43.21	294.36	-0.14	-43.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)O1	REAL250004965357	0	37	0.0	-45.21	314.11	0.55	-44.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])O1	REAL250004965359	0	35	0.0	-42.84	299.61	-2.75	-45.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)O1	REAL250004965360	0	37	0.0	-44.09	320.47	-2.21	-46.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)O1	REAL250004965361	0	38	0.0	-60.66	320.25	1.34	-59.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)O1	REAL250004965362	1	34	0.0	-48.03	299.12	-0.53	-48.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])O1	REAL250004965363	0	36	0.0	-70.19	309.09	-0.88	-71.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)O1	REAL250004965364	0	33	0.0	-44.52	287.49	-0.35	-44.87
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)O1	REAL250004965365	0	34	0.0	-49.24	298.22	0.57	-48.67
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965366	1	39	0.0	-47.83	331.43	0.14	-47.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004965369	0	37	0.0	-70.00	313.97	-0.35	-70.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)O1	REAL250004965370	0	32	0.0	-66.60	287.64	-0.29	-66.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)O1	REAL250004965371	0	35	0.0	-65.39	302.82	0.65	-64.74
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965372	1	34	0.0	-44.61	302.75	-0.89	-45.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)O1	REAL250004965375	0	37	0.0	-61.99	311.38	0.59	-61.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)O1	REAL250004965376	0	34	0.0	-55.82	308.76	-1.08	-56.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])O1	REAL250004965377	0	34	0.0	-76.00	314.95	-0.82	-76.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)O1	REAL250004965378	0	37	0.0	-44.26	313.33	0.42	-43.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)O1	REAL250004965379	0	37	0.0	-43.89	317.50	0.21	-43.68
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)O1	REAL250004965380	0	34	0.0	-53.45	307.13	-1.14	-54.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)O1	REAL250004965381	1	39	0.0	-47.62	318.10	-0.22	-47.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])O1	REAL250004965382	0	37	0.0	-68.77	325.17	-2.01	-70.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)O1	REAL250004965383	0	38	0.0	-45.77	321.38	1.43	-44.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])O1	REAL250004965385	0	37	0.0	-67.96	320.85	-0.20	-68.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)O1	REAL250004965386	0	37	0.0	-72.04	317.56	-0.28	-72.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)O1	REAL250004965387	0	37	0.0	-53.37	312.74	-0.45	-53.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC([NH3+])CC)O1	REAL250004965388	0	39	0.0	-65.23	328.34	0.15	-65.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)O1	REAL250004965389	0	37	0.0	-65.22	318.82	0.05	-65.17
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965390	0	36	0.0	-55.52	313.84	0.53	-54.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)O1	REAL250004965392	1	35	0.0	-49.64	304.26	-0.39	-50.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])O1	REAL250004965393	0	33	0.0	-68.71	298.39	-1.36	-70.07
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965395	0	37	0.0	-55.14	326.64	1.09	-54.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)O1	REAL250004965397	1	33	0.0	-85.18	306.86	-1.79	-86.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])O1	REAL250004965398	0	37	0.0	-63.56	314.66	-0.44	-64.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)O1	REAL250004965399	0	35	0.0	-69.41	309.06	-0.29	-69.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)O1	REAL250004965402	0	34	0.0	-70.47	311.11	-2.91	-73.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)O1	REAL250004965402	1	34	0.0	-87.47	311.01	-2.89	-90.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)O1	REAL250004965404	0	39	0.0	-43.84	319.76	0.09	-43.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)O1	REAL250004965405	0	39	0.0	-44.53	322.68	-0.03	-44.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)O1	REAL250004965406	0	38	0.0	-47.23	325.02	0.71	-46.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)O1	REAL250004965408	0	38	0.0	-67.52	322.01	1.13	-66.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)O1	REAL250004965409	0	36	0.0	-44.74	306.03	-0.53	-45.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)O1	REAL250004965410	0	36	0.0	-45.36	306.02	-0.53	-45.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])O1	REAL250004965411	0	37	0.0	-56.51	312.92	-0.40	-56.91
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965414	1	36	0.0	-47.90	309.93	-0.64	-48.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])O1	REAL250004965415	0	36	0.0	-69.16	310.01	-0.75	-69.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)O1	REAL250004965416	0	37	0.0	-46.33	312.97	0.04	-46.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])O1	REAL250004965417	0	31	0.0	-65.16	280.77	-1.44	-66.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)O1	REAL250004965418	0	38	0.0	-60.57	319.43	-0.07	-60.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)O1	REAL250004965419	0	38	0.0	-69.52	318.72	0.97	-68.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)O1	REAL250004965420	0	38	0.0	-71.01	317.64	1.28	-69.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)O1	REAL250004965421	0	37	0.0	-68.89	315.99	-0.46	-69.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)O1	REAL250004965422	0	38	0.0	-71.67	325.78	0.46	-71.21
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)O1	REAL250004965423	0	38	0.0	-50.98	318.76	0.93	-50.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)O1	REAL250004965424	0	38	0.0	-58.12	323.36	1.01	-57.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)O1	REAL250004965425	0	35	0.0	-77.81	307.78	-0.26	-78.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)O1	REAL250004965426	0	35	0.0	-60.81	303.01	0.44	-60.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)O1	REAL250004965427	0	38	0.0	-43.49	315.50	1.09	-42.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)O1	REAL250004965428	0	37	0.0	-59.31	313.96	0.50	-58.81
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250004965429	0	42	0.0	-67.98	345.76	2.30	-65.68
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004965430	0	40	0.0	-48.69	340.21	2.17	-46.52
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250004965431	0	42	0.0	-60.95	344.10	2.18	-58.77
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004965432	0	40	0.0	-57.28	336.98	2.27	-55.01
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004965433	0	40	0.0	-41.56	333.49	3.14	-38.42
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004965434	0	39	0.0	-66.11	332.08	1.68	-64.43
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004965435	1	36	0.0	-45.78	309.76	0.94	-44.84
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250004965436	1	42	0.0	-44.69	344.71	2.62	-42.07
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004965437	0	42	0.0	-71.49	353.58	2.48	-69.01
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965438	1	39	0.0	-44.45	328.60	1.68	-42.77
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965440	0	36	0.0	-43.09	310.77	2.21	-40.88
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965442	0	39	0.0	-55.47	332.33	2.77	-52.70
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004965443	0	39	0.0	-42.94	327.74	1.71	-41.23
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004965444	0	40	0.0	-54.83	332.83	2.90	-51.93
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250004965445	0	42	0.0	-39.62	349.62	3.58	-36.04
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004965446	0	40	0.0	-39.54	342.44	3.77	-35.77
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004965447	1	36	0.0	-45.75	309.75	0.94	-44.81
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965448	0	39	0.0	-42.04	327.65	2.74	-39.30
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250004965449	1	42	0.0	-45.13	343.81	2.29	-42.84
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004965450	0	40	0.0	-41.77	332.74	3.10	-38.67
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004965451	1	36	0.0	-46.02	310.15	0.87	-45.15
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250004965452	1	42	0.0	-44.67	344.68	2.61	-42.06
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965453	0	39	0.0	-41.56	332.45	3.06	-38.50
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004965454	0	40	0.0	-66.01	336.95	2.10	-63.91
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965455	1	42	0.0	-44.89	350.10	2.44	-42.45
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965456	0	39	0.0	-42.05	327.66	2.73	-39.32
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004965457	0	39	0.0	-61.31	327.98	1.58	-59.73
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004965458	0	39	0.0	-42.94	327.74	1.71	-41.23
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004965459	0	39	0.0	-42.87	327.72	1.71	-41.16
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004965460	1	40	0.0	-50.58	334.32	2.22	-48.36
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250004965461	0	42	0.0	-64.74	350.05	2.42	-62.32
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004965462	0	42	0.0	-59.55	342.65	1.97	-57.58
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965463	1	39	0.0	-44.44	328.59	1.68	-42.76
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004965464	0	40	0.0	-54.69	335.34	2.61	-52.08
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965465	0	38	0.0	-43.52	338.20	3.56	-39.96
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965466	0	42	0.0	-40.23	349.34	3.58	-36.65
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965467	0	42	0.0	-56.24	349.72	3.45	-52.79
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965468	0	42	0.0	-41.61	346.51	3.43	-38.18
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004965469	0	40	0.0	-66.01	336.96	2.10	-63.91
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004965470	0	42	0.0	-62.41	344.27	2.21	-60.20
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004965471	1	40	0.0	-44.81	339.29	2.57	-42.24
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250004965472	0	42	0.0	-67.77	349.25	2.20	-65.57
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965473	0	39	0.0	-42.03	327.66	2.74	-39.29
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=C(C)C=C2)CC1	REAL250004965474	0	40	0.0	-49.03	338.92	3.48	-45.55
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004965475	0	38	0.0	-65.94	327.79	2.83	-63.11
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965476	1	40	0.0	-42.19	342.91	2.20	-39.99
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965477	0	42	0.0	-53.09	354.01	3.62	-49.47
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965480	0	42	0.0	-41.94	346.19	2.52	-39.42
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965481	0	42	0.0	-41.91	346.19	2.52	-39.39
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965483	1	42	0.0	-44.88	350.09	2.44	-42.44
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004965484	0	37	0.0	-63.13	320.93	1.65	-61.48
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965485	0	39	0.0	-58.02	318.69	-0.47	-58.49
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965486	1	33	0.0	-49.13	283.03	-1.52	-50.65
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965487	1	33	0.0	-46.61	283.68	-1.76	-48.37
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965488	0	33	0.0	-44.58	284.12	-1.37	-45.95
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965489	0	31	0.0	-42.36	269.40	-0.74	-43.10
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965490	0	33	0.0	-45.11	284.12	-1.37	-46.48
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)CC12	REAL250004965491	0	35	0.0	-79.51	293.98	-0.92	-80.43
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965492	0	34	0.0	-40.93	286.05	0.01	-40.92
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)[C@H]2C[C@H]21	REAL250004965493	0	32	0.0	-73.23	280.72	-1.30	-74.53
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2CCC1CC2	REAL250004965494	1	38	0.0	-50.76	301.09	-0.41	-51.17
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004965495	0	34	0.0	-48.65	283.03	-0.18	-48.83
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CCC1CC[NH2+]2	REAL250004965497	0	32	0.0	-47.36	273.38	-0.40	-47.76
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CC(C1)C[NH2+]2	REAL250004965499	0	29	0.0	-49.06	259.65	-1.32	-50.38
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CCC(C[NH2+]1)C2	REAL250004965500	0	32	0.0	-46.54	274.61	-0.70	-47.24
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CC1C[NH2+]CCC2	REAL250004965501	0	35	0.0	-67.47	291.53	0.21	-67.26
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965502	0	38	0.0	-74.11	317.96	-0.07	-74.18
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965503	1	31	0.0	-47.99	279.34	-1.69	-49.68
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965504	0	36	0.0	-44.67	305.62	-0.59	-45.26
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004965505	0	28	0.0	-82.19	277.65	-1.63	-83.82
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965506	0	36	0.0	-45.16	305.62	-0.59	-45.75
N#CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]CC1	REAL250004965507	0	35	0.0	-65.50	303.42	-0.16	-65.66
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965508	0	34	0.0	-60.67	292.21	-0.04	-60.71
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965509	0	32	0.0	-42.76	285.73	-0.24	-43.00
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965510	0	38	0.0	-67.23	290.61	0.02	-67.21
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965511	0	31	0.0	-55.08	269.09	-1.07	-56.15
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CCC[NH2+]CC1	REAL250004965512	0	32	0.0	-73.03	274.31	-0.18	-73.21
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965513	0	36	0.0	-69.21	292.57	-1.56	-70.77
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965514	0	37	0.0	-46.36	291.17	-0.99	-47.35
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965515	0	34	0.0	-60.82	285.18	-0.84	-61.66
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]C1	REAL250004965517	0	35	0.0	-56.86	299.54	-1.76	-58.62
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965518	1	34	0.0	-58.83	308.88	-0.95	-59.78
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965519	0	29	0.0	-79.39	264.34	-1.98	-81.37
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965521	0	31	0.0	-48.20	271.17	-1.53	-49.73
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)[NH3+]	REAL250004965522	0	36	0.0	-45.37	289.52	-0.47	-45.84
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965523	0	39	0.0	-66.22	304.66	-0.68	-66.90
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965524	1	31	0.0	-53.73	287.38	-1.73	-55.46
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965525	0	34	0.0	-69.43	284.99	-1.34	-70.77
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC12CCC[NH2+]C2	REAL250004965526	0	35	0.0	-70.71	297.99	0.25	-70.46
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]1	REAL250004965527	0	34	0.0	-46.54	283.42	-0.30	-46.84
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965528	0	31	0.0	-61.89	274.39	-0.82	-62.71
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CO1	REAL250004965529	0	28	0.0	-78.04	269.27	-2.63	-80.67
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965531	0	34	0.0	-76.82	314.72	-0.84	-77.66
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965532	0	31	0.0	-71.09	274.75	-2.97	-74.06
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965533	0	31	0.0	-47.18	271.84	-1.75	-48.93
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(C1)C2	REAL250004965534	0	32	0.0	-83.65	285.43	-1.26	-84.91
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2(CCC2)C1	REAL250004965535	1	35	0.0	-48.16	297.05	-0.57	-48.73
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965536	0	33	0.0	-82.40	296.87	0.37	-82.03
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965537	0	39	0.0	-51.16	309.35	-0.57	-51.73
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965538	0	34	0.0	-58.81	285.83	-0.28	-59.09
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004965539	0	38	0.0	-73.70	320.03	1.15	-72.55
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965540	0	31	0.0	-72.22	274.56	-1.81	-74.03
O=C([N-]S(=O)(=O)C1=CC=CO1)C(F)C1CC[NH2+]C1	REAL250004965541	0	31	0.0	-54.36	273.07	-1.05	-55.41
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965542	0	32	0.0	-53.00	276.93	-3.79	-56.79
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965544	0	31	0.0	-42.14	265.14	-1.77	-43.91
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965545	0	34	0.0	-70.19	288.72	-1.36	-71.55
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965546	0	34	0.0	-50.22	277.85	-1.30	-51.52
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965547	0	34	0.0	-60.49	282.19	-1.55	-62.04
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965548	0	37	0.0	-43.98	294.44	-0.50	-44.48
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965549	0	34	0.0	-70.68	289.84	-1.28	-71.96
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]1	REAL250004965550	0	34	0.0	-64.69	289.11	-0.30	-64.99
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2C=CC1[NH2+]C2	REAL250004965552	0	33	0.0	-61.39	279.57	-0.23	-61.62
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCC(C2CC2)[NH2+]1	REAL250004965553	0	35	0.0	-41.70	301.59	0.60	-41.10
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]CC12CCCC2	REAL250004965556	0	35	0.0	-50.26	294.31	-0.42	-50.68
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965557	0	35	0.0	-51.78	301.06	-1.99	-53.77
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965558	0	32	0.0	-64.16	275.86	-2.28	-66.44
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004965559	0	29	0.0	-45.88	258.68	-0.83	-46.71
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965560	0	35	0.0	-73.13	302.94	0.34	-72.79
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004965561	0	33	0.0	-58.52	283.40	-2.50	-61.02
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCOC1	REAL250004965562	0	35	0.0	-55.94	286.66	-2.24	-58.18
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965563	0	29	0.0	-47.48	256.28	-2.54	-50.02
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)OC(C[NH3+])=C1	REAL250004965565	0	31	0.0	-81.12	286.85	-1.94	-83.06
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965566	0	31	0.0	-49.03	281.12	-2.51	-51.54
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965567	0	34	0.0	-55.27	302.12	0.48	-54.79
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965568	0	35	0.0	-60.27	299.56	0.30	-59.97
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=CO1	REAL250004965569	1	27	0.0	-59.81	259.89	-6.14	-65.95
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1(F)F	REAL250004965570	0	28	0.0	-61.34	264.87	-2.25	-63.59
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004965571	0	35	0.0	-59.91	289.84	-0.08	-59.99
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965572	0	35	0.0	-55.88	303.86	0.22	-55.66
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965573	0	37	0.0	-70.46	296.79	-0.43	-70.89
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004965575	0	29	0.0	-43.77	252.04	-1.03	-44.80
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965576	0	34	0.0	-57.14	290.25	-0.49	-57.63
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004965577	0	34	0.0	-89.79	311.32	-2.10	-91.89
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004965578	0	32	0.0	-37.19	265.65	0.23	-36.96
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004965579	0	32	0.0	-60.71	268.17	-0.86	-61.57
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004965580	0	32	0.0	-46.97	274.97	-0.23	-47.20
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]CC1	REAL250004965581	0	31	0.0	-67.14	268.11	-1.01	-68.15
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004965584	0	31	0.0	-87.51	286.03	-0.70	-88.21
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCC[NH2+]C1	REAL250004965585	0	31	0.0	-61.58	267.98	-1.02	-62.60
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965587	1	33	0.0	-47.20	284.00	-1.76	-48.96
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965590	0	36	0.0	-43.48	301.65	0.04	-43.44
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965592	0	36	0.0	-76.68	313.01	-0.65	-77.33
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004965594	1	31	0.0	-51.22	268.92	-1.94	-53.16
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004965595	0	34	0.0	-44.09	300.76	0.11	-43.98
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965596	0	31	0.0	-78.69	286.04	-0.72	-79.41
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965597	0	33	0.0	-74.56	291.51	-1.43	-75.99
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965602	0	34	0.0	-65.27	285.79	-0.27	-65.54
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004965603	0	29	0.0	-44.46	259.21	-0.93	-45.39
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004965605	1	31	0.0	-48.27	271.02	-1.46	-49.73
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965606	1	33	0.0	-47.33	281.98	-1.65	-48.98
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC12CC[NH2+]CC2	REAL250004965607	0	35	0.0	-65.61	296.29	0.28	-65.33
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965608	0	28	0.0	-67.43	264.43	-5.94	-73.37
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965609	0	33	0.0	-64.80	281.51	-3.12	-67.92
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965610	0	31	0.0	-43.88	280.57	-0.06	-43.94
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965611	0	34	0.0	-78.27	288.71	-1.35	-79.62
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965612	0	31	0.0	-53.98	280.43	-0.36	-54.34
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965614	0	33	0.0	-54.10	287.61	-0.54	-54.64
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]CC1	REAL250004965615	0	35	0.0	-55.11	287.00	-2.18	-57.29
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1CCCC[NH2+]1	REAL250004965616	0	31	0.0	-42.62	268.09	-0.75	-43.37
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965617	1	31	0.0	-50.78	289.77	-1.79	-52.57
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1CCCC[NH2+]1	REAL250004965619	0	31	0.0	-42.45	268.11	-0.75	-43.20
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965620	1	31	0.0	-50.26	289.77	-1.79	-52.05
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965621	1	33	0.0	-47.29	279.16	-1.45	-48.74
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004965622	0	29	0.0	-71.19	261.85	-0.97	-72.16
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965623	0	31	0.0	-42.22	269.26	-0.74	-42.96
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965624	0	37	0.0	-69.11	308.04	0.40	-68.71
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CCO1	REAL250004965625	0	29	0.0	-64.33	260.17	-2.19	-66.52
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965627	0	37	0.0	-72.03	308.19	0.43	-71.60
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965628	0	35	0.0	-69.88	302.51	-0.53	-70.41
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CSC[NH2+]1	REAL250004965629	1	26	0.0	-44.65	249.71	-1.76	-46.41
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965630	1	31	0.0	-49.43	278.70	-3.95	-53.38
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965631	1	33	0.0	-47.61	288.03	-1.47	-49.08
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965633	0	34	0.0	-52.55	285.71	-0.29	-52.84
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004965634	0	34	0.0	-50.06	299.18	0.48	-49.58
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]CC1	REAL250004965635	0	34	0.0	-55.89	281.83	-0.60	-56.49
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]C1	REAL250004965636	0	34	0.0	-47.08	281.81	-0.37	-47.45
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]C1	REAL250004965637	0	31	0.0	-55.66	268.28	-1.28	-56.94
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]C1	REAL250004965638	0	34	0.0	-52.63	283.23	-0.01	-52.64
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965640	0	34	0.0	-78.30	288.72	-1.35	-79.65
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965641	0	34	0.0	-62.46	282.18	-1.51	-63.97
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965642	0	33	0.0	-43.01	276.78	-1.53	-44.54
O=C([N-]S(=O)(=O)C1=CC=CO1)C1COCC[NH2+]1	REAL250004965644	1	29	0.0	-42.28	259.24	-3.14	-45.42
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]1	REAL250004965645	0	31	0.0	-46.17	268.54	-1.02	-47.19
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965646	0	32	0.0	-43.13	277.13	-2.39	-45.52
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1COCC[NH2+]1	REAL250004965647	1	29	0.0	-42.28	259.24	-3.14	-45.42
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CS1	REAL250004965649	1	27	0.0	-80.65	272.28	-3.85	-84.50
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965650	0	33	0.0	-64.40	282.97	-1.80	-66.20
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965653	0	34	0.0	-46.80	307.35	-0.91	-47.71
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]1	REAL250004965654	0	35	0.0	-46.01	298.50	0.76	-45.25
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCCCC[NH2+]1	REAL250004965656	0	34	0.0	-41.27	280.11	-0.33	-41.60
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004965658	0	28	0.0	-80.31	268.97	-2.62	-82.93
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CCC(CC1)[NH2+]2	REAL250004965659	0	32	0.0	-46.30	274.73	-0.82	-47.12
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(F)CC[NH2+]C1	REAL250004965660	0	28	0.0	-57.84	255.38	-1.75	-59.59
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965661	0	33	0.0	-62.27	281.07	-3.42	-65.69
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965662	0	35	0.0	-44.68	304.97	-1.27	-45.95
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004965663	0	31	0.0	-43.94	269.93	-1.19	-45.13
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CC12CC2	REAL250004965667	0	32	0.0	-61.67	280.05	-0.64	-62.31
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965669	0	33	0.0	-70.73	273.46	-1.78	-72.51
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC12CC[NH2+]C2	REAL250004965670	0	32	0.0	-67.70	279.23	-0.33	-68.03
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CCC1(F)F	REAL250004965671	0	31	0.0	-71.45	277.19	-0.90	-72.35
O=C([N-]S(=O)(=O)C1=CC=CO1)C1([NH2+]C2CC2)CCC1	REAL250004965672	0	35	0.0	-47.43	301.20	0.68	-46.75
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004965673	0	29	0.0	-69.77	276.37	-3.51	-73.28
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965677	0	39	0.0	-41.90	314.38	0.74	-41.16
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CN(C)N=C1	REAL250004965678	0	34	0.0	-47.39	305.94	-1.26	-48.65
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965679	0	35	0.0	-61.77	299.90	-2.05	-63.82
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965680	1	36	0.0	-46.94	301.91	-1.09	-48.03
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965681	0	33	0.0	-43.25	288.17	-0.18	-43.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004965683	0	31	0.0	-47.83	266.64	-0.75	-48.58
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965684	0	33	0.0	-42.14	287.27	-0.36	-42.50
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965685	0	31	0.0	-40.50	277.52	-0.41	-40.91
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965687	0	32	0.0	-70.78	280.05	-1.66	-72.44
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965688	0	34	0.0	-46.04	278.23	-0.20	-46.24
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004965689	0	30	0.0	-87.07	285.58	-4.33	-91.40
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965690	0	31	0.0	-66.21	269.53	-0.97	-67.18
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[NH2+]CCO1	REAL250004965691	0	29	0.0	-64.35	260.17	-2.19	-66.54
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004965693	0	31	0.0	-46.65	267.77	-1.88	-48.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C[NH2+]CCO1	REAL250004965694	0	32	0.0	-49.00	274.18	-2.55	-51.55
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965696	1	31	0.0	-46.30	278.14	-1.51	-47.81
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965697	0	34	0.0	-67.26	291.96	-0.23	-67.49
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C2C[NH2+]CC2=C1	REAL250004965698	0	32	0.0	-82.73	289.12	0.57	-82.16
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965700	1	34	0.0	-48.20	300.84	-0.91	-49.11
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1C[NH2+]CCO1	REAL250004965701	0	29	0.0	-63.74	260.17	-2.19	-65.93
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965702	0	36	0.0	-43.36	292.66	-1.14	-44.50
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004965703	0	34	0.0	-52.65	281.77	-0.53	-53.18
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCC1	REAL250004965704	1	31	0.0	-47.97	272.94	-1.69	-49.66
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC[NH2+]1	REAL250004965707	0	34	0.0	-48.05	280.85	-0.21	-48.26
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965709	0	31	0.0	-47.09	277.48	-0.60	-47.69
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCC[NH2+]CC1	REAL250004965710	0	34	0.0	-70.55	279.36	-0.54	-71.09
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965711	0	34	0.0	-42.93	289.41	-0.21	-43.14
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCCC[NH2+]C1	REAL250004965712	0	34	0.0	-57.00	279.12	-0.47	-57.47
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=N1	REAL250004965713	0	30	0.0	-70.12	281.36	-2.56	-72.68
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965714	0	33	0.0	-67.69	291.76	-0.34	-68.03
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004965715	0	33	0.0	-86.35	307.08	-3.57	-89.92
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004965716	0	34	0.0	-85.72	303.74	0.01	-85.71
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965720	1	36	0.0	-47.86	305.59	-0.95	-48.81
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965721	0	34	0.0	-58.09	284.80	-1.48	-59.57
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2CCC1[NH2+]C2	REAL250004965722	0	35	0.0	-41.69	284.76	0.16	-41.53
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965723	0	36	0.0	-43.43	292.69	-1.14	-44.57
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965724	0	37	0.0	-42.69	309.97	0.31	-42.38
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1CSC[NH2+]1	REAL250004965725	1	26	0.0	-41.35	249.07	-1.76	-43.11
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965726	0	31	0.0	-44.89	270.71	-1.06	-45.95
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2CC[NH2+]CC2)CC1	REAL250004965727	0	38	0.0	-61.15	313.60	1.11	-60.04
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965729	1	34	0.0	-51.16	288.76	-1.26	-52.42
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965730	1	37	0.0	-49.72	297.46	-0.58	-50.30
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCOC1	REAL250004965732	1	32	0.0	-55.08	272.86	-3.41	-58.49
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965733	0	36	0.0	-44.75	297.29	-0.99	-45.74
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965734	0	37	0.0	-59.37	308.26	0.68	-58.69
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004965735	0	34	0.0	-89.76	307.54	0.08	-89.68
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965736	1	33	0.0	-57.68	300.50	-2.21	-59.89
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004965738	0	37	0.0	-65.49	305.85	-0.55	-66.04
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]CCC2=C1C=CO2	REAL250004965739	1	32	0.0	-48.64	284.40	-0.21	-48.85
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965740	0	29	0.0	-42.58	256.23	-4.36	-46.94
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C2[NH2+]CCOC21	REAL250004965741	1	30	0.0	-60.02	268.01	-2.67	-62.69
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965742	0	31	0.0	-43.70	277.07	-3.81	-47.51
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C2CCC[NH2+]C21	REAL250004965743	0	32	0.0	-60.10	276.86	-0.26	-60.36
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965744	0	33	0.0	-46.17	295.78	-2.09	-48.26
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965745	1	34	0.0	-52.01	283.06	-1.31	-53.32
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965747	0	34	0.0	-60.98	284.46	-0.83	-61.81
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965748	0	30	0.0	-45.68	276.85	-4.07	-49.75
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965749	0	37	0.0	-61.77	293.12	-0.19	-61.96
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965750	0	30	0.0	-77.90	281.06	-2.53	-80.43
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCOC1	REAL250004965752	0	35	0.0	-52.22	294.76	-2.53	-54.75
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965753	0	37	0.0	-59.69	308.27	0.68	-59.01
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965754	1	37	0.0	-52.04	306.73	-0.84	-52.88
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(C1)CO2	REAL250004965755	0	33	0.0	-75.45	292.42	-3.26	-78.71
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965757	0	37	0.0	-62.49	295.91	-0.80	-63.29
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCC1	REAL250004965758	0	37	0.0	-57.64	305.94	-0.31	-57.95
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004965759	0	31	0.0	-65.61	281.49	-1.00	-66.61
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965760	0	32	0.0	-74.87	280.81	-2.53	-77.40
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=C2C[NH2+]CCN2C=N1	REAL250004965761	0	32	0.0	-77.75	286.40	-0.42	-78.17
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CC12CCC2	REAL250004965763	0	35	0.0	-62.84	293.83	-0.22	-63.06
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965764	0	34	0.0	-60.72	292.42	0.04	-60.68
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965765	1	33	0.0	-47.61	288.03	-1.47	-49.08
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965768	1	38	0.0	-47.08	317.70	0.08	-47.00
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCOC1	REAL250004965769	0	35	0.0	-70.22	297.14	-3.15	-73.37
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]1	REAL250004965770	0	37	0.0	-59.11	307.08	0.17	-58.94
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC(OC)C1	REAL250004965771	0	35	0.0	-39.57	297.74	-1.41	-40.98
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[C@H](O)C1	REAL250004965772	1	32	0.0	-50.56	278.04	-5.29	-55.85
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)[NH2+]C1	REAL250004965773	0	37	0.0	-41.58	302.85	0.27	-41.31
O=C([N-]S(=O)(=O)C1=CC=CO1)C12COC(C[NH2+]1)C2	REAL250004965775	0	30	0.0	-45.80	266.48	-3.15	-48.95
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CCC12CCC2	REAL250004965776	0	38	0.0	-65.04	304.79	0.68	-64.36
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965777	0	31	0.0	-69.01	269.70	-1.99	-71.00
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CCC[NH2+]C1	REAL250004965779	0	29	0.0	-65.08	259.42	-0.96	-66.04
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CC2=CNN=C21	REAL250004965780	0	32	0.0	-68.82	285.38	-2.41	-71.23
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965781	0	35	0.0	-45.43	280.80	-0.69	-46.12
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1CCC[NH2+]C1	REAL250004965782	0	31	0.0	-59.75	268.13	-1.05	-60.80
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)SC=C1	REAL250004965783	0	28	0.0	-49.25	271.01	-1.70	-50.95
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965784	0	32	0.0	-69.97	285.58	-1.25	-71.22
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004965785	0	35	0.0	-65.07	298.92	0.26	-64.81
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CC(C[NH2+]1)CCC2	REAL250004965786	0	35	0.0	-44.14	284.34	-0.09	-44.23
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965788	0	35	0.0	-70.70	299.42	-1.09	-71.79
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CO1	REAL250004965789	0	28	0.0	-55.46	265.37	-2.69	-58.15
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965790	0	38	0.0	-41.22	316.80	1.05	-40.17
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004965791	0	35	0.0	-41.97	292.28	0.23	-41.74
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965792	0	34	0.0	-49.97	282.64	-0.46	-50.43
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965793	0	37	0.0	-73.63	299.92	-0.45	-74.08
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965794	0	35	0.0	-41.60	301.41	0.55	-41.05
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC(F)(F)C1	REAL250004965796	1	31	0.0	-54.82	280.03	-1.40	-56.22
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC[NH2+]CC1	REAL250004965798	0	38	0.0	-63.43	311.63	0.57	-62.86
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965800	1	35	0.0	-49.48	299.84	-3.00	-52.48
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965801	0	34	0.0	-46.07	278.24	-0.20	-46.27
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCSC1	REAL250004965802	0	32	0.0	-42.89	283.14	-1.41	-44.30
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965803	0	34	0.0	-61.77	288.82	-0.43	-62.20
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965804	0	28	0.0	-75.52	271.55	-2.42	-77.94
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004965805	0	31	0.0	-43.88	269.93	-1.19	-45.07
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004965806	0	31	0.0	-43.61	274.11	-1.40	-45.01
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965807	0	31	0.0	-43.83	276.15	-0.61	-44.44
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C[NH2+]C1	REAL250004965808	0	32	0.0	-62.08	282.76	-1.02	-63.10
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965809	0	37	0.0	-61.94	303.45	-0.00	-61.94
C=CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]CC1	REAL250004965810	0	38	0.0	-69.09	302.79	0.28	-68.81
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(CCCC2)C[NH2+]1	REAL250004965811	0	38	0.0	-43.90	311.28	0.61	-43.29
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C[NH2+]1	REAL250004965812	0	34	0.0	-45.55	282.93	-0.17	-45.72
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004965813	0	38	0.0	-45.10	310.06	0.61	-44.49
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCC2(CCC2)C[NH2+]1	REAL250004965814	0	38	0.0	-41.72	312.79	0.90	-40.82
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)OC=C1	REAL250004965815	0	28	0.0	-53.07	263.71	-2.75	-55.82
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004965816	0	38	0.0	-64.46	322.74	1.08	-63.38
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC2CCC1C2	REAL250004965817	1	38	0.0	-48.39	304.60	-0.16	-48.55
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)[NH2+]C1	REAL250004965818	0	34	0.0	-47.47	281.88	-0.42	-47.89
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965819	0	30	0.0	-53.74	281.25	-2.80	-56.54
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965820	1	33	0.0	-48.13	274.73	-1.83	-49.96
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(CCC2)C[NH2+]1	REAL250004965821	0	35	0.0	-43.03	297.09	0.15	-42.88
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(CF)CC[NH2+]C1	REAL250004965822	0	31	0.0	-59.55	273.63	-0.93	-60.48
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)[NH2+]C1	REAL250004965823	0	34	0.0	-47.97	281.87	-0.41	-48.38
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965824	0	38	0.0	-53.06	304.32	0.52	-52.54
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC(C(F)F)C1	REAL250004965825	1	31	0.0	-48.10	282.15	-1.67	-49.77
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965826	0	31	0.0	-68.46	281.77	-3.61	-72.07
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]CCC12CC2	REAL250004965827	0	32	0.0	-45.42	277.99	-0.18	-45.60
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2=CC[NH2+]CC2)CC1	REAL250004965828	0	36	0.0	-73.49	310.12	0.91	-72.58
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965829	0	37	0.0	-81.37	306.98	-0.59	-81.96
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCCCC1	REAL250004965830	1	37	0.0	-50.89	290.69	-1.08	-51.97
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004965831	0	35	0.0	-47.99	287.24	-0.09	-48.08
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965833	0	32	0.0	-69.34	285.40	-1.28	-70.62
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965834	0	31	0.0	-67.61	277.45	-1.79	-69.40
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965835	0	34	0.0	-73.63	296.36	-1.03	-74.66
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]CC1	REAL250004965836	0	36	0.0	-58.12	303.50	0.93	-57.19
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965837	0	31	0.0	-71.48	274.16	-1.88	-73.36
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004965838	0	31	0.0	-53.35	269.34	-2.06	-55.41
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965840	0	38	0.0	-60.75	317.68	0.99	-59.76
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC12CCC2	REAL250004965841	0	35	0.0	-59.67	302.21	-0.37	-60.04
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)[NH2+]1	REAL250004965842	0	34	0.0	-40.08	289.09	-0.05	-40.13
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965843	0	35	0.0	-41.89	284.92	-0.37	-42.26
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CC1CC[NH2+]CC2	REAL250004965844	0	35	0.0	-67.79	291.75	0.26	-67.53
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(C1)CCC[NH2+]2	REAL250004965846	0	35	0.0	-37.71	291.20	0.45	-37.26
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965847	0	33	0.0	-64.95	284.94	-1.46	-66.41
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965848	0	31	0.0	-64.93	275.43	-1.56	-66.49
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC2CC21	REAL250004965849	1	35	0.0	-50.10	291.74	-0.81	-50.91
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004965850	0	34	0.0	-78.62	308.41	-0.12	-78.74
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965851	0	34	0.0	-70.19	288.72	-1.36	-71.55
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]C1	REAL250004965854	0	34	0.0	-67.29	288.55	-0.53	-67.82
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965855	0	34	0.0	-43.83	290.37	-0.57	-44.40
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965856	0	34	0.0	-42.97	290.51	-0.48	-43.45
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCO1	REAL250004965857	0	32	0.0	-48.25	277.52	-3.18	-51.43
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC=CC1	REAL250004965858	1	29	0.0	-49.63	260.98	-2.01	-51.64
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=NOC2=C1C[NH2+]CC2	REAL250004965859	0	31	0.0	-72.66	282.25	-1.28	-73.94
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965860	0	27	0.0	-68.09	254.98	-2.97	-71.06
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965861	0	36	0.0	-58.31	298.09	-0.63	-58.94
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCC[NH2+]1	REAL250004965862	0	37	0.0	-59.84	300.49	0.29	-59.55
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(CCC2)CC[NH2+]1	REAL250004965863	0	38	0.0	-42.98	313.21	0.88	-42.10
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCCC1	REAL250004965864	1	34	0.0	-50.59	283.71	-0.96	-51.55
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965865	1	37	0.0	-50.68	307.55	-0.54	-51.22
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC2(CCC2)C1	REAL250004965866	1	38	0.0	-52.01	315.64	0.27	-51.74
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965867	0	38	0.0	-86.90	309.82	-0.41	-87.31
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2(CCC2)C1	REAL250004965869	0	38	0.0	-52.61	315.49	-0.30	-52.91
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(CF)CC[NH2+]CC1	REAL250004965870	0	34	0.0	-51.01	286.60	-0.54	-51.55
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(CC1)CC2	REAL250004965871	0	38	0.0	-83.60	308.67	-0.66	-84.26
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]CCC12CCC2	REAL250004965873	0	35	0.0	-46.48	293.16	0.01	-46.47
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[C@@H]([NH3+])C1	REAL250004965874	0	34	0.0	-68.92	289.05	-1.48	-70.40
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004965875	0	36	0.0	-71.17	296.04	0.69	-70.48
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965876	1	37	0.0	-49.27	320.83	-2.23	-51.50
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965877	1	34	0.0	-49.90	300.56	-2.99	-52.89
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965878	0	34	0.0	-43.26	290.52	-0.51	-43.77
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CO1	REAL250004965879	0	32	0.0	-68.91	281.31	-3.62	-72.53
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965880	0	31	0.0	-54.73	283.24	-0.52	-55.25
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965881	0	34	0.0	-67.63	285.76	-0.28	-67.91
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965882	1	36	0.0	-45.44	294.83	-1.03	-46.47
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC(F)(F)CC[NH2+]1	REAL250004965884	0	31	0.0	-45.77	280.02	-0.70	-46.47
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2CCC1C2	REAL250004965885	0	38	0.0	-56.67	303.37	-0.62	-57.29
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965886	0	34	0.0	-70.00	288.72	-1.36	-71.36
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965887	0	35	0.0	-78.12	301.22	-3.02	-81.14
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CC12CCCC2	REAL250004965888	0	38	0.0	-62.98	306.41	0.25	-62.73
O=C([N-]S(=O)(=O)C1=CC=CO1)C(F)C1CC[NH2+]CC1	REAL250004965890	0	34	0.0	-63.94	289.89	-0.24	-64.18
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965891	0	37	0.0	-78.47	298.85	-0.90	-79.37
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965893	0	30	0.0	-85.12	281.96	-2.63	-87.75
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965894	0	38	0.0	-61.37	281.88	0.01	-61.36
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NO1	REAL250004965895	1	27	0.0	-84.42	263.46	-3.39	-87.81
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C[C@@H]2CC[C@@H](C2)C1	REAL250004965896	1	38	0.0	-45.34	298.91	-0.08	-45.42
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965897	0	31	0.0	-58.47	268.21	-1.81	-60.28
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965898	0	37	0.0	-51.90	304.53	-0.45	-52.35
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2CC2)CC[NH2+]C1	REAL250004965899	0	35	0.0	-58.58	291.05	0.35	-58.23
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965900	0	35	0.0	-80.99	300.68	-1.99	-82.98
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965901	0	35	0.0	-45.20	280.62	-0.67	-45.87
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(C1)CC[NH2+]CC2	REAL250004965902	0	38	0.0	-75.66	312.83	0.71	-74.95
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]CCC1C1CC1	REAL250004965903	0	35	0.0	-48.57	297.09	0.34	-48.23
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CO3)C[C@@H]12	REAL250004965905	0	29	0.0	-69.06	265.62	-1.89	-70.95
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2CCC(C2)C1	REAL250004965906	1	38	0.0	-44.59	298.91	-0.08	-44.67
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]C1	REAL250004965907	1	32	0.0	-57.90	283.89	-1.10	-59.00
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004965908	0	34	0.0	-71.08	310.55	-2.01	-73.09
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965909	0	35	0.0	-63.86	300.45	-2.03	-65.89
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CO1	REAL250004965910	0	35	0.0	-73.54	301.51	-2.86	-76.40
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965911	0	36	0.0	-46.57	301.10	-1.02	-47.59
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004965912	0	32	0.0	-50.07	274.44	-1.65	-51.72
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965913	0	28	0.0	-69.87	267.71	-4.51	-74.38
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NN1	REAL250004965913	1	28	0.0	-86.67	267.61	-4.50	-91.17
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965914	0	34	0.0	-40.44	286.05	0.01	-40.43
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004965915	0	35	0.0	-70.03	291.70	-0.16	-70.19
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965916	0	33	0.0	-44.83	279.28	-1.63	-46.46
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965917	0	33	0.0	-44.22	279.28	-1.62	-45.84
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965918	0	34	0.0	-40.41	286.07	0.01	-40.40
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(C1)[NH2+]C2	REAL250004965919	0	32	0.0	-47.12	281.62	-0.90	-48.02
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965921	0	36	0.0	-44.62	301.28	-0.86	-45.48
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965922	0	34	0.0	-67.82	285.76	-0.28	-68.10
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2CCC2)CC[NH2+]C1	REAL250004965923	0	38	0.0	-62.86	308.96	0.51	-62.35
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C[NH2+]C2	REAL250004965924	0	32	0.0	-67.21	278.55	-0.49	-67.70
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC[NH2+]C1	REAL250004965925	0	35	0.0	-59.41	298.97	-0.14	-59.55
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]C1	REAL250004965926	0	37	0.0	-46.57	293.94	0.83	-45.74
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2CCC[NH2+]2)CC1	REAL250004965927	0	35	0.0	-63.40	296.59	0.86	-62.54
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965928	0	32	0.0	-47.91	269.06	-3.59	-51.50
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965929	0	31	0.0	-56.32	269.52	-2.01	-58.33
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]C1	REAL250004965930	0	37	0.0	-69.88	300.58	-0.24	-70.12
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC=CCC1	REAL250004965931	1	35	0.0	-49.67	294.91	-0.28	-49.95
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCSCC1	REAL250004965932	1	32	0.0	-47.79	275.10	-0.33	-48.12
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(C1)OC2	REAL250004965933	0	30	0.0	-76.22	271.59	-4.19	-80.41
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(C1)CC[NH2+]C2	REAL250004965936	0	35	0.0	-71.03	298.14	0.08	-70.95
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004965937	0	38	0.0	-63.84	302.47	0.69	-63.15
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004965938	1	27	0.0	-78.02	272.72	-3.59	-81.61
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965939	0	31	0.0	-70.16	285.50	-2.65	-72.81
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965940	0	39	0.0	-54.20	314.51	-0.80	-55.00
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(C1)CCC[NH2+]C2	REAL250004965943	0	38	0.0	-73.98	312.51	0.73	-73.25
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]C1	REAL250004965944	0	34	0.0	-56.56	284.14	-0.64	-57.20
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC1C1CCC[NH2+]C1	REAL250004965945	0	38	0.0	-43.68	307.76	0.74	-42.94
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965946	0	30	0.0	-69.01	266.63	-2.35	-71.36
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NO1	REAL250004965947	0	30	0.0	-87.67	284.97	-2.63	-90.30
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965948	0	31	0.0	-46.58	269.46	-1.68	-48.26
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CN=C1	REAL250004965949	0	33	0.0	-45.68	295.69	-1.69	-47.37
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965950	0	32	0.0	-60.03	276.04	-1.67	-61.70
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004965951	0	32	0.0	-72.77	275.15	-0.64	-73.41
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CO1	REAL250004965952	0	32	0.0	-68.88	281.29	-3.65	-72.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC([NH3+])CCO1	REAL250004965953	0	35	0.0	-63.00	294.21	-3.00	-66.00
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)C[C@H]12	REAL250004965954	0	35	0.0	-74.40	289.42	-0.74	-75.14
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC[NH2+]CCC1	REAL250004965955	0	32	0.0	-70.58	274.29	-0.30	-70.88
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]C12CCC2	REAL250004965956	0	35	0.0	-58.24	291.15	-0.07	-58.31
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC([NH3+])C1	REAL250004965957	0	31	0.0	-68.35	272.58	-2.07	-70.42
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965958	0	32	0.0	-71.78	284.46	-1.16	-72.94
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004965959	0	33	0.0	-56.37	279.95	-2.68	-59.05
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004965960	0	35	0.0	-64.14	295.17	-0.89	-65.03
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=COC2=C1C[NH2+]C2	REAL250004965961	1	29	0.0	-71.49	272.00	-1.42	-72.91
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=CC=CO3)C21	REAL250004965962	0	35	0.0	-43.28	277.85	-0.05	-43.33
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965963	0	34	0.0	-56.36	284.85	-0.64	-57.00
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C[NH2+]1	REAL250004965964	0	35	0.0	-59.31	296.61	-0.99	-60.30
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004965965	0	34	0.0	-64.37	290.96	-1.50	-65.87
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC=CC1	REAL250004965966	0	32	0.0	-51.20	275.37	-0.68	-51.88
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2CC1C[NH2+]C2	REAL250004965967	0	35	0.0	-39.32	276.82	0.56	-38.76
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]C12CC2	REAL250004965968	0	32	0.0	-57.50	279.51	-0.57	-58.07
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965969	0	37	0.0	-61.16	306.12	-0.09	-61.25
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965970	0	31	0.0	-78.37	278.86	-1.85	-80.22
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965971	0	31	0.0	-70.35	280.16	-1.80	-72.15
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CO3)C[C@H]12	REAL250004965972	0	29	0.0	-77.07	264.38	-1.86	-78.93
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965973	0	31	0.0	-40.53	283.04	-0.57	-41.10
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C2	REAL250004965974	0	35	0.0	-54.80	290.25	-0.93	-55.73
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCCOC1	REAL250004965975	1	35	0.0	-48.96	294.07	-2.61	-51.57
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C=CC[NH2+]C1	REAL250004965976	0	29	0.0	-60.45	259.61	-1.16	-61.61
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965978	1	32	0.0	-42.17	276.51	-2.16	-44.33
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004965979	0	32	0.0	-43.17	272.11	-0.52	-43.69
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965980	0	35	0.0	-47.19	293.73	-2.01	-49.20
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965981	0	35	0.0	-43.66	305.18	-1.67	-45.33
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC2CC2C1	REAL250004965982	1	35	0.0	-52.56	293.08	-0.17	-52.73
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004965983	0	31	0.0	-82.76	290.59	-2.83	-85.59
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C[NH2+]1	REAL250004965984	0	31	0.0	-58.78	270.55	-1.11	-59.89
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965985	1	42	0.0	-45.34	328.52	1.07	-44.27
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965986	1	42	0.0	-46.44	318.07	1.48	-44.96
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965987	0	42	0.0	-42.39	319.48	1.58	-40.81
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004965988	0	40	0.0	-41.20	314.23	2.06	-39.14
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965989	0	42	0.0	-43.02	328.96	1.41	-41.61
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004965990	0	43	0.0	-39.21	330.68	2.84	-36.37
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004965991	0	41	0.0	-75.02	325.20	1.52	-73.50
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCCC1	REAL250004965992	0	43	0.0	-50.12	327.82	2.66	-47.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004965993	0	41	0.0	-50.71	318.89	2.28	-48.43
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004965995	0	38	0.0	-51.61	304.00	1.53	-50.08
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004965996	0	41	0.0	-48.69	309.87	2.25	-46.44
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965997	1	40	0.0	-46.12	314.70	1.30	-44.82
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965998	0	45	0.0	-42.43	340.98	2.36	-40.07
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965999	0	45	0.0	-43.07	350.46	2.19	-40.88
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004966000	0	43	0.0	-61.44	327.81	2.96	-58.48
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004966001	0	40	0.0	-54.55	304.81	1.85	-52.70
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004966002	0	41	0.0	-75.62	309.70	2.82	-72.80
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966003	0	39	0.0	-69.52	297.43	0.58	-68.94
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966004	0	45	0.0	-67.87	327.93	1.42	-66.45
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004966005	0	43	0.0	-59.69	320.54	2.13	-57.56
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004966006	0	37	0.0	-49.99	301.50	0.30	-49.69
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966007	0	39	0.0	-42.07	295.94	0.53	-41.54
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004966008	0	38	0.0	-82.73	309.18	0.87	-81.86
CC1CCCC1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004966009	0	40	0.0	-46.42	306.74	1.49	-44.93
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)[NH3+]	REAL250004966010	0	45	0.0	-64.15	324.29	2.16	-61.99
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004966011	1	40	0.0	-51.62	322.76	1.26	-50.36
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004966012	0	43	0.0	-74.75	318.84	1.62	-73.13
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC[NH2+]1	REAL250004966013	0	43	0.0	-47.89	328.31	3.15	-44.74
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004966014	0	40	0.0	-61.88	310.19	2.20	-59.68
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004966015	0	37	0.0	-80.19	314.11	0.21	-79.98
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966017	0	40	0.0	-71.01	309.93	-0.06	-71.07
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004966018	0	40	0.0	-57.98	310.17	1.22	-56.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004966019	0	41	0.0	-86.71	330.27	1.57	-85.14
CC1CCCC1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004966020	0	42	0.0	-85.33	341.72	3.23	-82.10
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966021	0	43	0.0	-59.05	330.16	2.49	-56.56
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004966022	0	40	0.0	-72.64	309.92	1.18	-71.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004966023	0	40	0.0	-64.47	317.92	1.76	-62.71
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004966024	0	41	0.0	-52.39	312.14	-0.83	-53.22
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004966026	0	40	0.0	-40.48	300.36	1.19	-39.29
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004966027	0	43	0.0	-69.80	324.06	1.63	-68.17
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004966028	0	43	0.0	-46.62	313.16	1.59	-45.03
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004966029	0	43	0.0	-58.99	327.01	1.23	-57.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004966030	0	43	0.0	-70.86	324.63	1.69	-69.17
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004966031	0	43	0.0	-65.19	324.29	2.68	-62.51
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004966032	0	37	0.0	-58.60	298.25	0.40	-58.20
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004966033	0	42	0.0	-37.16	312.29	3.03	-34.13
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004966034	0	41	0.0	-66.94	320.72	0.42	-66.52
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004966035	0	38	0.0	-44.19	293.90	2.14	-42.05
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004966036	0	38	0.0	-49.03	301.16	0.13	-48.90
CC1CCCC1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004966038	0	43	0.0	-54.27	337.35	3.45	-50.82
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004966039	1	36	0.0	-57.50	304.70	-3.35	-60.85
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004966040	0	37	0.0	-59.63	300.11	0.67	-58.96
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004966041	0	38	0.0	-45.41	289.14	1.68	-43.73
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004966042	0	43	0.0	-56.52	325.83	2.54	-53.98
CC1CCCC1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004966043	0	41	0.0	-37.09	309.55	3.05	-34.04
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004966044	0	41	0.0	-60.46	303.55	2.08	-58.38
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004966045	0	41	0.0	-49.34	310.19	2.75	-46.59
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004966046	0	37	0.0	-43.02	294.10	1.26	-41.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004966047	0	40	0.0	-67.46	303.45	1.98	-65.48
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004966050	0	40	0.0	-89.55	321.39	2.28	-87.27
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004966051	0	40	0.0	-62.82	303.20	1.96	-60.86
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966052	1	39	0.0	-45.64	295.07	0.56	-45.08
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966053	1	42	0.0	-46.12	318.09	1.49	-44.63
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004966054	0	39	0.0	-73.38	305.24	0.76	-72.62
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966057	0	45	0.0	-41.87	336.99	3.00	-38.87
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004966059	0	45	0.0	-78.08	348.24	2.32	-75.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004966061	1	40	0.0	-53.18	304.09	1.04	-52.14
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004966062	0	40	0.0	-79.29	330.87	2.11	-77.18
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004966063	0	42	0.0	-75.52	326.74	1.54	-73.98
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004966068	0	43	0.0	-65.69	330.61	2.52	-63.17
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004966069	0	38	0.0	-40.64	303.01	1.97	-38.67
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004966070	1	40	0.0	-50.61	315.85	1.37	-49.24
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966071	1	42	0.0	-49.28	317.33	1.35	-47.93
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004966072	0	37	0.0	-59.54	284.64	1.16	-58.38
CC1CCCC1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004966073	0	37	0.0	-67.27	299.66	-2.97	-70.24
CC1CCCC1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004966074	0	42	0.0	-65.24	326.35	-0.34	-65.58
CC1CCCC1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004966075	0	40	0.0	-42.64	325.40	2.75	-39.89
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004966076	0	43	0.0	-79.24	324.06	1.63	-77.61
CC1CCCC1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004966077	0	40	0.0	-53.85	325.27	2.47	-51.38
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966079	0	39	0.0	-40.23	301.29	1.86	-38.37
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966080	0	42	0.0	-53.31	322.84	2.43	-50.88
CC1CCCC1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004966081	0	37	0.0	-40.13	294.24	2.07	-38.06
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004966082	0	40	0.0	-40.96	303.31	2.22	-38.74
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966083	1	40	0.0	-48.24	325.13	1.20	-47.04
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966084	1	39	0.0	-45.83	305.99	0.76	-45.07
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004966085	0	37	0.0	-44.59	293.85	1.21	-43.38
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004966087	0	40	0.0	-41.70	312.24	2.10	-39.60
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966088	1	40	0.0	-48.97	334.61	1.04	-47.93
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966089	1	39	0.0	-45.19	296.51	0.91	-44.28
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966090	1	42	0.0	-45.82	324.00	1.39	-44.43
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004966091	0	38	0.0	-73.10	306.27	1.88	-71.22
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004966092	0	40	0.0	-41.23	314.24	2.05	-39.18
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004966093	0	38	0.0	-65.69	295.54	0.68	-65.01
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004966094	0	37	0.0	-67.87	298.06	0.26	-67.61
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966095	1	39	0.0	-45.51	301.89	0.74	-44.77
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004966096	1	35	0.0	-43.04	285.02	1.22	-41.82
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966097	1	40	0.0	-47.61	314.07	-0.96	-48.57
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966098	1	42	0.0	-45.41	323.39	1.52	-43.89
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004966100	0	43	0.0	-68.37	330.60	2.50	-65.87
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004966101	0	43	0.0	-55.10	317.18	2.33	-52.77
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004966102	0	43	0.0	-44.69	317.02	2.57	-42.12
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004966103	0	40	0.0	-55.05	303.49	1.70	-53.35
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC[NH2+]C1	REAL250004966104	0	43	0.0	-52.62	318.34	2.99	-49.63
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004966105	0	43	0.0	-80.20	332.91	1.49	-78.71
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004966106	0	43	0.0	-61.31	326.82	1.30	-60.01
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966107	0	42	0.0	-42.29	314.51	1.30	-40.99
CC1CCCC1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004966109	1	37	0.0	-53.16	295.32	0.41	-52.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004966111	0	40	0.0	-47.56	312.37	1.95	-45.61
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004966112	0	41	0.0	-40.67	312.48	0.56	-40.11
CC1CCCC1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004966115	0	37	0.0	-63.73	296.05	-0.48	-64.21
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004966116	0	42	0.0	-64.19	317.85	0.93	-63.26
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966117	0	39	0.0	-66.31	301.72	0.70	-65.61
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004966118	0	43	0.0	-40.12	324.85	2.51	-37.61
CC1CCCC1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004966119	0	39	0.0	-41.35	304.28	0.42	-40.93
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004966121	0	37	0.0	-82.58	304.31	0.37	-82.21
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004966122	0	41	0.0	-48.84	318.93	2.03	-46.81
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004966123	0	37	0.0	-58.94	290.78	1.19	-57.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004966124	0	42	0.0	-62.57	316.41	-0.47	-63.04
CC1CCCC1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004966125	0	40	0.0	-41.50	309.47	1.55	-39.95
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004966127	0	41	0.0	-61.33	324.80	2.20	-59.13
CC1CCCC1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004966129	0	42	0.0	-70.81	318.30	0.94	-69.87
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004966130	0	41	0.0	-57.42	315.49	2.51	-54.91
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004966131	0	37	0.0	-51.07	296.67	0.75	-50.32
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966132	0	37	0.0	-64.31	294.81	-0.73	-65.04
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966133	0	35	0.0	-43.99	289.87	1.84	-42.15
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004966134	0	38	0.0	-71.89	321.20	-0.68	-72.57
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004966138	0	44	0.0	-56.93	337.22	0.96	-55.97
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966139	1	45	0.0	-46.65	336.37	2.12	-44.53
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966140	0	42	0.0	-41.42	323.40	2.78	-38.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004966141	0	40	0.0	-50.00	302.01	2.24	-47.76
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966142	0	39	0.0	-40.98	301.13	1.87	-39.11
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966143	0	42	0.0	-40.47	322.63	2.64	-37.83
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966144	0	40	0.0	-38.94	311.12	2.60	-36.34
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004966145	0	41	0.0	-71.57	324.88	1.08	-70.49
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004966146	0	43	0.0	-43.82	322.98	2.57	-41.25
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004966147	0	40	0.0	-66.31	314.08	1.84	-64.47
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004966148	0	38	0.0	-66.43	304.99	0.51	-65.92
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004966150	0	40	0.0	-45.61	313.82	0.96	-44.65
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004966151	0	41	0.0	-46.42	318.75	0.28	-46.14
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004966152	1	40	0.0	-45.01	311.83	1.53	-43.48
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004966153	0	43	0.0	-67.66	327.19	2.73	-64.93
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966155	1	43	0.0	-45.90	336.20	2.08	-43.82
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004966156	0	38	0.0	-65.82	295.38	0.66	-65.16
CC1CCCC1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004966157	0	45	0.0	-41.44	337.52	1.64	-39.80
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004966158	0	43	0.0	-58.48	327.60	2.27	-56.21
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004966159	1	40	0.0	-46.66	317.88	1.09	-45.57
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966160	0	39	0.0	-57.50	301.51	1.75	-55.75
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966162	0	39	0.0	-42.17	298.17	1.71	-40.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004966163	0	37	0.0	-66.92	296.95	0.22	-66.70
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004966164	0	43	0.0	-50.85	325.70	2.59	-48.26
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004966165	0	39	0.0	-63.57	295.93	0.48	-63.09
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004966167	0	40	0.0	-44.45	322.35	2.15	-42.30
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004966168	0	43	0.0	-71.94	314.63	2.42	-69.52
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004966169	0	43	0.0	-41.56	324.56	2.77	-38.79
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004966170	0	43	0.0	-56.60	323.87	2.37	-54.23
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004966171	0	39	0.0	-70.82	326.20	0.28	-70.54
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966172	0	42	0.0	-68.26	326.99	2.63	-65.63
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966175	1	45	0.0	-45.62	340.95	2.04	-43.58
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004966176	0	43	0.0	-65.27	333.67	1.55	-63.72
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004966177	0	45	0.0	-40.91	328.04	1.81	-39.10
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004966178	1	35	0.0	-39.51	284.27	1.21	-38.30
CC1CCCC1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004966179	0	40	0.0	-42.94	305.45	1.94	-41.00
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004966181	1	43	0.0	-53.57	324.11	1.73	-51.84
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004966182	1	41	0.0	-49.26	322.68	-0.76	-50.02
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966183	0	45	0.0	-42.14	332.64	1.96	-40.18
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004966185	0	38	0.0	-40.40	291.53	-1.40	-41.80
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004966186	1	39	0.0	-44.54	301.08	0.41	-44.13
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966187	0	40	0.0	-41.82	321.91	-1.03	-42.85
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004966188	0	41	0.0	-58.95	311.70	2.68	-56.27
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004966189	1	37	0.0	-47.02	297.18	0.74	-46.28
CC1CCCC1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004966190	1	43	0.0	-52.99	327.40	1.74	-51.25
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004966191	0	43	0.0	-56.01	318.28	2.12	-53.89
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004966192	0	39	0.0	-78.22	325.89	0.30	-77.92
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004966193	1	41	0.0	-50.13	318.98	-0.56	-50.69
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004966194	0	41	0.0	-65.32	318.25	-0.11	-65.43
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966195	0	39	0.0	-69.21	301.05	0.50	-68.71
CC1CCCC1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004966196	0	43	0.0	-60.62	327.72	3.03	-57.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004966197	0	37	0.0	-51.00	290.25	1.90	-49.10
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966198	1	42	0.0	-46.00	332.86	1.35	-44.65
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004966200	1	41	0.0	-52.80	322.75	-2.47	-55.27
CC1CCCC1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004966202	0	39	0.0	-48.21	311.00	-0.26	-48.47
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004966203	0	40	0.0	-70.98	315.28	0.82	-70.16
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004966204	0	35	0.0	-68.70	289.06	0.96	-67.74
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004966205	0	38	0.0	-68.26	304.26	1.85	-66.41
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966206	1	37	0.0	-42.79	294.71	0.49	-42.30
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004966209	0	40	0.0	-62.82	303.15	1.95	-60.87
CC1CCCC1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004966210	0	41	0.0	-71.11	320.91	1.60	-69.51
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004966211	0	37	0.0	-53.02	300.72	0.27	-52.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004966212	0	43	0.0	-63.63	333.40	2.42	-61.21
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004966214	1	41	0.0	-50.82	328.50	-0.71	-51.53
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004966215	0	43	0.0	-43.37	313.58	2.69	-40.68
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004966216	0	43	0.0	-63.74	333.64	2.38	-61.36
CC1CCCC1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004966217	0	37	0.0	-76.41	306.78	0.55	-75.86
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004966218	0	40	0.0	-41.74	314.77	1.60	-40.14
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004966219	0	40	0.0	-42.11	318.95	1.39	-40.72
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004966220	0	40	0.0	-41.01	311.47	2.37	-38.64
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004966221	0	43	0.0	-43.81	327.53	2.66	-41.15
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004966222	0	37	0.0	-50.67	308.57	0.04	-50.63
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004966223	0	43	0.0	-45.84	317.19	2.53	-43.31
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966224	1	42	0.0	-49.58	309.78	1.12	-48.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004966225	0	40	0.0	-60.69	308.05	2.05	-58.64
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004966226	0	43	0.0	-45.57	317.17	2.53	-43.04
CC1CCCC1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004966227	0	40	0.0	-69.23	317.00	-0.64	-69.87
CC1CCCC1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004966228	0	41	0.0	-44.15	313.38	2.79	-41.36
CC1CCCC1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004966230	0	41	0.0	-71.25	329.69	1.50	-69.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004966231	0	40	0.0	-68.84	312.81	1.20	-67.64
CC1CCCC1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004966232	0	43	0.0	-75.36	340.58	1.81	-73.55
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004966233	0	40	0.0	-75.75	309.95	1.12	-74.63
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004966234	0	40	0.0	-54.81	304.71	0.93	-53.88
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966235	1	39	0.0	-39.67	323.01	-0.05	-39.72
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004966236	0	43	0.0	-39.28	333.27	2.79	-36.49
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966237	0	42	0.0	-65.16	320.17	1.51	-63.65
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004966238	0	40	0.0	-65.49	310.78	1.43	-64.06
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966239	0	39	0.0	-54.26	305.68	1.90	-52.36
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004966240	0	43	0.0	-69.80	324.06	1.63	-68.17
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1CC[NH2+]C1	REAL250004966242	0	43	0.0	-56.54	332.41	2.26	-54.28
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004966243	0	43	0.0	-42.50	325.59	2.41	-40.09
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004966244	0	43	0.0	-41.72	325.80	2.49	-39.23
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004966245	0	41	0.0	-50.93	322.33	-0.36	-51.29
CC1CCCC1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004966246	1	38	0.0	-51.65	296.36	0.98	-50.67
CC1CCCC1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004966247	0	36	0.0	-68.10	290.22	0.01	-68.09
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966248	0	45	0.0	-70.44	332.21	2.11	-68.33
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004966249	1	43	0.0	-46.18	321.74	2.01	-44.17
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004966251	0	43	0.0	-67.86	324.47	1.48	-66.38
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966252	1	43	0.0	-47.68	335.92	0.00	-47.68
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004966253	0	43	0.0	-42.24	335.34	2.31	-39.93
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004966254	0	41	0.0	-70.52	317.59	-0.63	-71.15
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966255	0	40	0.0	-53.80	318.47	2.45	-51.35
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004966256	0	43	0.0	-67.61	321.06	2.65	-64.96
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004966257	1	45	0.0	-43.02	329.55	1.96	-41.06
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004966258	0	43	0.0	-69.92	333.48	1.47	-68.45
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004966260	0	39	0.0	-85.02	326.80	0.21	-84.81
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004966262	1	36	0.0	-85.24	308.29	-0.55	-85.79
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004966263	0	40	0.0	-61.34	304.86	0.91	-60.43
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004966265	0	38	0.0	-69.42	300.86	1.10	-68.32
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004966267	1	41	0.0	-55.78	319.07	1.87	-53.91
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966269	0	45	0.0	-43.08	346.11	1.92	-41.16
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004966270	0	41	0.0	-48.89	309.78	1.17	-47.72
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004966271	0	37	0.0	-71.28	312.54	-1.66	-72.94
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004966271	1	37	0.0	-87.86	312.45	-1.66	-89.52
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004966272	0	43	0.0	-38.61	321.40	2.95	-35.66
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966274	0	42	0.0	-40.93	311.72	1.44	-39.49
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966275	0	42	0.0	-40.87	312.13	1.42	-39.45
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004966276	0	43	0.0	-39.22	330.88	2.79	-36.43
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004966277	0	41	0.0	-50.55	325.66	2.03	-48.52
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966278	0	45	0.0	-43.07	346.11	1.92	-41.15
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004966279	0	43	0.0	-68.34	330.58	2.50	-65.84
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004966281	0	41	0.0	-69.14	322.80	2.33	-66.81
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004966282	0	41	0.0	-44.95	304.26	-0.70	-45.65
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966283	0	39	0.0	-42.31	297.98	0.81	-41.50
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966284	0	39	0.0	-42.88	307.45	0.65	-42.23
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004966285	0	40	0.0	-55.52	314.12	0.81	-54.71
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004966286	0	39	0.0	-76.24	316.19	-1.36	-77.60
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966290	1	39	0.0	-45.31	301.89	0.74	-44.57
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004966291	0	43	0.0	-55.71	319.49	2.28	-53.43
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966292	0	39	0.0	-62.54	306.22	0.56	-61.98
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004966293	0	40	0.0	-49.45	314.83	1.28	-48.17
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004966294	0	41	0.0	-59.31	320.78	1.14	-58.17
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004966295	0	41	0.0	-73.99	319.35	2.20	-71.79
CC1CCCC1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004966296	0	41	0.0	-69.46	325.87	-0.81	-70.27
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004966297	0	41	0.0	-71.74	319.09	2.51	-69.23
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004966298	0	40	0.0	-69.33	316.47	0.77	-68.56
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004966299	0	41	0.0	-70.78	327.11	1.66	-69.12
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004966300	1	38	0.0	-72.52	316.81	1.42	-71.10
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004966301	0	43	0.0	-55.40	320.65	2.30	-53.10
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004966302	0	43	0.0	-66.47	328.46	1.57	-64.90
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004966303	0	41	0.0	-56.48	310.74	2.30	-54.18
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004966304	0	41	0.0	-56.74	314.88	2.42	-54.32
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004966305	0	40	0.0	-80.10	314.02	1.13	-78.97
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004966306	0	40	0.0	-71.07	315.09	1.19	-69.88
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004966307	0	38	0.0	-78.46	299.58	1.13	-77.33
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004966308	0	38	0.0	-59.31	294.96	1.82	-57.49
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004966310	1	41	0.0	-40.25	311.75	0.80	-39.45
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004966311	0	41	0.0	-42.44	316.33	2.31	-40.13
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C[NH2+]1	REAL250004966312	0	40	0.0	-58.03	314.12	1.70	-56.33
O=C([N-]S(=O)(=O)CCOCC(F)F)C12CC(C1)C[NH2+]2	REAL250004966313	0	35	0.0	-49.17	308.98	-0.76	-49.93
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966314	0	36	0.0	-68.93	311.49	-1.83	-70.76
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004966315	0	34	0.0	-50.14	305.93	-1.96	-52.10
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966316	0	36	0.0	-61.91	309.83	-1.96	-63.87
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1	REAL250004966317	0	35	0.0	-78.99	313.62	-1.40	-80.39
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966318	0	34	0.0	-58.80	302.69	-1.86	-60.66
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004966319	0	35	0.0	-45.68	304.46	-0.63	-46.31
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004966320	0	35	0.0	-46.42	303.36	-0.65	-47.07
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CCC[NH2+]1	REAL250004966321	0	34	0.0	-43.06	299.17	-1.01	-44.07
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966322	0	33	0.0	-67.12	297.81	-2.45	-69.57
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966323	1	30	0.0	-47.30	275.48	-3.19	-50.49
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966324	1	36	0.0	-46.27	310.43	-1.51	-47.78
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966325	0	36	0.0	-72.22	319.31	-1.66	-73.88
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966326	1	33	0.0	-46.07	294.32	-2.45	-48.52
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966328	0	30	0.0	-44.60	276.49	-1.92	-46.52
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966330	0	33	0.0	-56.57	298.05	-1.36	-57.93
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004966331	0	35	0.0	-43.89	308.49	-0.38	-44.27
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966332	0	33	0.0	-44.70	293.46	-2.42	-47.12
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC[NH2+]C1	REAL250004966333	0	34	0.0	-55.87	298.55	-1.23	-57.10
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966334	0	36	0.0	-41.27	315.34	-0.55	-41.82
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966335	0	34	0.0	-41.14	308.16	-0.36	-41.50
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966336	1	30	0.0	-47.53	275.87	-3.26	-50.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966337	0	33	0.0	-43.42	293.38	-1.39	-44.81
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966338	1	36	0.0	-46.59	309.53	-1.85	-48.44
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1CCC[NH2+]1	REAL250004966339	0	34	0.0	-43.26	298.49	-1.01	-44.27
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966340	1	30	0.0	-47.52	275.87	-3.26	-50.78
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966341	1	36	0.0	-46.65	309.12	-1.85	-48.50
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004966342	0	35	0.0	-70.97	311.30	-0.40	-71.37
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966343	0	33	0.0	-43.20	298.18	-1.07	-44.27
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1	REAL250004966344	0	34	0.0	-66.89	302.66	-2.03	-68.92
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966345	1	36	0.0	-46.46	315.82	-1.69	-48.15
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966346	0	33	0.0	-43.38	293.36	-1.40	-44.78
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966347	0	33	0.0	-62.28	293.69	-2.55	-64.83
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966348	0	33	0.0	-44.64	293.46	-2.42	-47.06
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966349	0	33	0.0	-44.71	293.46	-2.42	-47.13
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CCC1	REAL250004966350	1	34	0.0	-51.20	300.04	-1.91	-53.11
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966351	0	34	0.0	-63.44	310.11	-2.89	-66.33
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966352	0	36	0.0	-65.48	315.78	-1.71	-67.19
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966353	0	36	0.0	-60.45	308.37	-2.16	-62.61
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966354	1	33	0.0	-46.03	294.32	-2.45	-48.48
CC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C[NH2+]C1	REAL250004966356	0	34	0.0	-55.60	301.06	-1.52	-57.12
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966357	0	34	0.0	-63.04	308.74	-3.14	-66.18
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966358	0	32	0.0	-45.09	303.93	-0.57	-45.66
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966359	0	36	0.0	-41.76	315.06	-0.56	-42.32
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966360	0	36	0.0	-57.42	315.45	-0.68	-58.10
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966361	0	36	0.0	-43.15	312.18	-0.72	-43.87
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1	REAL250004966362	0	34	0.0	-66.79	302.68	-2.03	-68.82
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966363	0	36	0.0	-63.30	309.99	-1.92	-65.22
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1CC1	REAL250004966364	1	34	0.0	-46.40	305.01	-1.56	-47.96
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966365	0	36	0.0	-68.62	314.98	-1.93	-70.55
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966366	0	33	0.0	-43.41	293.38	-1.40	-44.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004966367	0	34	0.0	-49.58	306.29	-0.91	-50.49
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CC[NH2+]C1	REAL250004966368	0	32	0.0	-66.08	293.51	-1.30	-67.38
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CCC[NH2+]C1	REAL250004966369	0	35	0.0	-65.21	308.71	-0.41	-65.62
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966370	1	34	0.0	-43.81	308.63	-1.94	-45.75
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966373	0	36	0.0	-54.32	319.73	-0.51	-54.83
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC=CC1	REAL250004966374	1	35	0.0	-50.65	310.27	-1.45	-52.10
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966375	0	33	0.0	-67.40	304.28	-2.40	-69.80
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C[C@@H]12	REAL250004966377	0	35	0.0	-68.59	314.92	-1.30	-69.89
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966382	0	36	0.0	-43.75	311.91	-1.62	-45.37
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966383	0	36	0.0	-43.77	311.91	-1.62	-45.39
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966385	1	36	0.0	-46.48	315.82	-1.69	-48.17
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966386	0	31	0.0	-63.92	286.66	-2.48	-66.40
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C[C@H]12	REAL250004966387	0	35	0.0	-76.27	313.67	-1.28	-77.55
O=C([N-]S(=O)(=O)CCOCC(F)F)C1C=CC[NH2+]C1	REAL250004966388	0	35	0.0	-59.39	308.88	-0.60	-59.99
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966389	1	45	0.0	-43.85	346.62	1.83	-42.02
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966390	1	45	0.0	-44.01	346.61	1.83	-42.18
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966391	0	45	0.0	-41.74	347.05	2.17	-39.57
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004966392	0	43	0.0	-39.77	332.34	2.82	-36.95
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966393	0	45	0.0	-41.64	347.05	2.17	-39.47
CC1CCCC1CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004966394	0	41	0.0	-49.12	322.58	2.29	-46.83
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966395	1	43	0.0	-45.39	342.27	1.90	-43.49
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004966396	0	43	0.0	-53.42	332.03	2.50	-50.92
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966397	0	42	0.0	-68.26	325.12	1.19	-67.07
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004966398	0	40	0.0	-48.55	319.59	1.06	-47.49
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966399	0	42	0.0	-61.43	320.40	0.94	-60.49
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004966400	0	41	0.0	-80.16	327.26	1.62	-78.54
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004966401	0	43	0.0	-45.50	334.24	2.08	-43.42
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C1	REAL250004966402	0	43	0.0	-60.28	332.77	2.53	-57.75
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966403	0	43	0.0	-69.34	337.66	0.54	-68.80
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004966404	0	43	0.0	-61.18	338.13	1.84	-59.34
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004966405	0	43	0.0	-71.53	332.92	1.55	-69.98
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004966406	0	43	0.0	-39.87	329.79	1.75	-38.12
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004966407	0	40	0.0	-57.12	311.74	0.94	-56.18
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004966408	0	41	0.0	-44.02	319.70	2.36	-41.66
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004966409	0	41	0.0	-47.34	314.36	0.70	-46.64
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004966410	0	41	0.0	-42.96	312.27	2.31	-40.65
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004966411	0	40	0.0	-41.53	313.27	1.98	-39.55
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004966412	0	43	0.0	-66.03	331.04	2.57	-63.46
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004966415	0	39	0.0	-66.20	311.45	0.58	-65.62
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004966416	0	43	0.0	-61.30	332.04	2.56	-58.74
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966417	1	42	0.0	-44.74	323.17	1.18	-43.56
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966418	1	45	0.0	-44.05	346.91	1.84	-42.21
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004966419	0	42	0.0	-71.84	332.95	1.37	-70.47
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966421	1	39	0.0	-44.30	303.41	0.34	-43.96
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004966425	1	43	0.0	-52.50	327.13	1.43	-51.07
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004966426	0	45	0.0	-73.88	354.45	2.15	-71.73
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966428	0	39	0.0	-55.57	311.69	1.66	-53.91
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004966429	0	41	0.0	-39.10	316.81	2.49	-36.61
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004966430	1	43	0.0	-48.57	333.95	2.13	-46.44
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966431	0	39	0.0	-42.40	307.10	0.61	-41.79
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966432	1	45	0.0	-48.29	344.91	1.94	-46.35
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004966433	0	40	0.0	-57.38	312.71	1.84	-55.54
CC1CCCC1CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004966434	0	40	0.0	-65.99	327.36	-2.36	-68.35
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004966435	0	43	0.0	-41.42	338.93	3.29	-38.13
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004966436	0	43	0.0	-52.32	338.80	3.00	-49.32
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966437	0	42	0.0	-39.44	328.99	2.47	-36.97
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966438	0	45	0.0	-52.25	350.54	3.04	-49.21
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004966439	0	40	0.0	-39.55	317.24	2.44	-37.11
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004966440	0	43	0.0	-40.01	332.32	2.79	-37.22
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966441	0	39	0.0	-41.77	307.03	1.63	-40.14
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966442	1	42	0.0	-44.31	324.08	1.52	-42.79
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004966443	0	40	0.0	-41.74	307.38	1.78	-39.96
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004966444	0	43	0.0	-40.62	326.65	2.53	-38.09
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966445	1	42	0.0	-44.40	324.08	1.52	-42.88
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966446	1	45	0.0	-44.55	342.08	2.15	-42.40
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004966447	0	41	0.0	-71.42	320.09	2.41	-69.01
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004966448	0	43	0.0	-39.06	332.19	2.81	-36.25
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004966449	0	41	0.0	-64.68	318.38	1.06	-63.62
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966450	0	39	0.0	-41.32	311.82	1.96	-39.36
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004966451	0	40	0.0	-66.23	317.56	0.94	-65.29
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966452	1	42	0.0	-44.60	329.46	1.33	-43.27
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004966453	1	38	0.0	-40.59	313.89	1.83	-38.76
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966454	1	43	0.0	-46.88	341.64	-0.37	-47.25
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966455	0	39	0.0	-41.69	307.02	1.63	-40.06
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966456	1	45	0.0	-44.61	350.96	2.12	-42.49
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966457	0	39	0.0	-61.29	307.34	0.47	-60.82
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004966458	0	43	0.0	-56.13	326.85	2.09	-54.04
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966459	0	39	0.0	-42.61	302.55	0.38	-42.23
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966460	0	39	0.0	-42.42	307.11	0.61	-41.81
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966461	0	45	0.0	-40.06	339.29	2.03	-38.03
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004966463	1	40	0.0	-51.52	308.96	0.90	-50.62
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004966465	0	43	0.0	-46.34	331.46	2.57	-43.77
CC1CCCC1CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004966467	0	40	0.0	-62.38	323.75	0.14	-62.24
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004966468	0	45	0.0	-62.92	345.55	1.54	-61.38
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966469	0	42	0.0	-65.03	329.42	1.31	-63.72
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004966470	0	42	0.0	-59.37	322.01	0.87	-58.50
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004966471	0	40	0.0	-55.13	318.31	1.82	-53.31
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966472	1	39	0.0	-44.12	307.97	0.57	-43.55
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004966473	0	43	0.0	-40.48	332.86	2.36	-38.12
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004966476	0	45	0.0	-68.92	336.39	1.71	-67.21
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004966477	0	40	0.0	-54.91	309.98	1.29	-53.62
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966478	0	40	0.0	-63.08	322.38	-0.12	-63.20
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966479	0	38	0.0	-43.32	317.57	2.45	-40.87
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966480	0	45	0.0	-40.65	351.11	3.39	-37.26
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CCC1	REAL250004966481	0	43	0.0	-48.70	329.57	2.83	-45.87
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966482	0	42	0.0	-40.09	328.70	2.46	-37.63
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966483	0	45	0.0	-39.67	350.20	3.23	-36.44
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966484	0	43	0.0	-38.05	338.69	3.19	-34.86
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004966485	0	43	0.0	-64.65	332.47	2.59	-62.06
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004966486	0	41	0.0	-64.70	318.52	1.05	-63.65
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004966488	0	43	0.0	-44.21	331.92	1.72	-42.49
CC1CCCC1CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004966489	1	43	0.0	-44.32	339.40	2.12	-42.20
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004966491	0	41	0.0	-64.44	324.40	1.22	-63.22
CC1CCCC1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004966492	1	43	0.0	-47.14	329.70	2.00	-45.14
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966493	0	42	0.0	-56.36	329.08	2.34	-54.02
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966494	0	42	0.0	-40.62	324.26	2.38	-38.24
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004966495	0	40	0.0	-64.72	315.69	0.96	-63.76
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004966496	0	42	0.0	-62.63	319.07	0.87	-61.76
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966498	0	45	0.0	-66.74	354.69	3.24	-63.50
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004966499	1	38	0.0	-40.60	314.02	1.82	-38.78
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004966500	0	43	0.0	-43.50	327.96	2.63	-40.87
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004966502	0	41	0.0	-40.20	314.53	-1.01	-41.21
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966503	0	43	0.0	-40.35	340.00	-0.27	-40.62
CC1CCCC1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004966504	1	40	0.0	-44.56	318.65	1.46	-43.10
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966505	0	42	0.0	-67.99	328.62	1.09	-66.90
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966506	0	39	0.0	-41.89	302.47	1.41	-40.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CC1	REAL250004966507	0	40	0.0	-49.61	317.76	2.57	-47.04
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966508	1	45	0.0	-44.53	350.96	2.12	-42.41
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004966511	0	43	0.0	-67.53	327.84	1.35	-66.18
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004966512	0	38	0.0	-66.51	307.18	1.70	-64.81
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004966513	0	41	0.0	-66.02	322.35	2.61	-63.41
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966514	1	40	0.0	-41.97	322.28	1.09	-40.88
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004966517	0	43	0.0	-61.50	332.21	2.51	-58.99
CC1CCCC1CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004966518	0	40	0.0	-74.80	334.48	1.16	-73.64
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004966519	0	43	0.0	-40.46	332.86	2.36	-38.10
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004966520	0	43	0.0	-40.89	337.04	2.15	-38.74
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966521	1	45	0.0	-48.45	337.66	1.75	-46.70
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004966522	0	43	0.0	-67.66	344.70	-0.03	-67.69
CC1CCCC1CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004966523	0	43	0.0	-67.31	340.38	1.79	-65.52
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004966524	0	43	0.0	-70.27	332.53	1.48	-68.79
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004966525	0	43	0.0	-53.71	332.27	1.52	-52.19
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966526	0	45	0.0	-63.94	347.87	2.12	-61.82
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004966527	0	43	0.0	-64.25	338.35	2.02	-62.23
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966528	0	42	0.0	-53.15	333.37	2.51	-50.64
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004966530	1	41	0.0	-50.75	319.19	1.36	-49.39
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004966531	0	39	0.0	-66.76	317.92	0.62	-66.14
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966532	0	43	0.0	-52.65	346.17	3.07	-49.58
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004966534	0	43	0.0	-62.38	329.11	1.35	-61.03
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004966535	0	41	0.0	-68.29	323.83	1.49	-66.80
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966539	0	45	0.0	-41.38	342.20	1.91	-39.47
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966540	0	45	0.0	-40.24	335.15	1.79	-38.45
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966542	0	42	0.0	-41.75	321.00	1.18	-40.57
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966543	0	42	0.0	-41.48	325.56	1.41	-40.07
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004966544	0	43	0.0	-54.41	327.63	1.33	-53.08
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966547	1	42	0.0	-44.53	329.47	1.33	-43.20
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966548	0	42	0.0	-69.79	333.80	1.15	-68.64
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004966549	0	43	0.0	-48.82	330.85	3.10	-45.72
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004966550	0	37	0.0	-63.39	295.72	0.32	-63.07
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004966551	0	43	0.0	-66.32	330.79	1.30	-65.02
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004966552	0	41	0.0	-77.00	322.78	1.51	-75.49
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004966553	0	41	0.0	-58.25	322.55	2.42	-55.83
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C[NH2+]1	REAL250004966554	0	43	0.0	-58.54	328.93	2.26	-56.28
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966555	0	43	0.0	-73.02	333.16	-0.81	-73.83
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004966556	0	41	0.0	-52.61	327.61	-0.94	-53.55
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966557	0	43	0.0	-66.19	328.44	-1.06	-67.25
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004966558	0	41	0.0	-61.52	324.38	-0.83	-62.35
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004966559	0	41	0.0	-45.56	321.62	0.01	-45.55
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004966560	0	40	0.0	-71.13	319.48	-1.42	-72.55
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966561	1	37	0.0	-49.98	297.16	-2.17	-52.15
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966562	1	43	0.0	-49.03	332.11	-0.48	-49.51
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004966563	0	43	0.0	-76.68	340.98	-0.63	-77.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966564	1	40	0.0	-48.46	316.01	-1.43	-49.89
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966566	0	37	0.0	-47.28	298.17	-0.89	-48.17
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966568	0	40	0.0	-60.32	319.73	-0.34	-60.66
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966569	0	40	0.0	-46.63	315.14	-1.39	-48.02
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004966570	0	41	0.0	-62.07	320.76	-0.15	-62.22
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966571	0	43	0.0	-43.92	337.02	0.47	-43.45
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004966572	0	41	0.0	-43.96	329.37	0.86	-43.10
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966573	1	37	0.0	-50.34	297.56	-2.24	-52.58
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966574	0	40	0.0	-46.22	315.07	-0.37	-46.59
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966575	1	43	0.0	-49.53	331.21	-0.82	-50.35
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004966576	0	41	0.0	-46.04	320.27	-0.02	-46.06
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966577	1	37	0.0	-50.15	297.55	-2.23	-52.38
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966578	1	43	0.0	-48.70	332.11	-0.47	-49.17
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966579	0	40	0.0	-45.87	319.85	-0.04	-45.91
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004966580	0	41	0.0	-70.81	325.58	-0.94	-71.75
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966581	1	43	0.0	-49.18	337.50	-0.66	-49.84
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966582	0	40	0.0	-46.21	315.06	-0.37	-46.58
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966583	0	40	0.0	-66.00	315.38	-1.53	-67.53
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966584	0	40	0.0	-46.61	315.14	-1.39	-48.00
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966585	0	40	0.0	-47.06	315.15	-1.39	-48.45
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004966586	1	41	0.0	-55.85	321.72	-0.88	-56.73
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004966587	0	41	0.0	-67.17	331.79	-1.86	-69.03
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966588	0	43	0.0	-69.86	337.46	-0.69	-70.55
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966589	0	43	0.0	-64.31	330.05	-1.13	-65.44
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966590	1	40	0.0	-48.73	316.00	-1.42	-50.15
CC1(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)C[NH2+]C1	REAL250004966592	0	41	0.0	-59.54	322.27	-0.30	-59.84
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966593	0	41	0.0	-68.28	330.42	-2.11	-70.39
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966594	0	39	0.0	-47.83	325.61	0.47	-47.36
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966595	0	43	0.0	-44.57	336.74	0.47	-44.10
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966596	0	43	0.0	-61.14	337.12	0.35	-60.79
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966597	0	43	0.0	-45.96	333.86	0.31	-45.65
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004966598	0	41	0.0	-69.83	323.73	-1.04	-70.87
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966599	0	43	0.0	-67.26	331.67	-0.90	-68.16
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004966600	1	41	0.0	-48.77	326.69	-0.54	-49.31
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966601	0	43	0.0	-72.80	336.66	-0.91	-73.71
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966602	0	40	0.0	-46.24	315.06	-0.35	-46.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)CC1	REAL250004966603	0	41	0.0	-53.94	327.25	0.58	-53.36
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004966604	0	39	0.0	-71.52	315.22	-0.30	-71.82
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966605	1	41	0.0	-46.27	330.31	-0.91	-47.18
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966608	0	43	0.0	-57.79	341.41	0.51	-57.28
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004966609	0	40	0.0	-71.76	325.95	-1.38	-73.14
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966615	0	43	0.0	-45.72	333.59	-0.59	-46.31
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966616	0	43	0.0	-46.14	333.59	-0.59	-46.73
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966618	1	43	0.0	-49.19	337.50	-0.65	-49.84
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004966619	0	38	0.0	-67.90	308.34	-1.44	-69.34
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966620	0	37	0.0	-78.88	315.38	-1.23	-80.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC1	REAL250004966621	0	35	0.0	-59.75	309.83	-1.36	-61.11
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966622	0	37	0.0	-72.20	313.73	-1.35	-73.55
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966623	0	35	0.0	-67.10	306.59	-1.26	-68.36
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CCC[NH2+]1	REAL250004966624	0	35	0.0	-53.26	303.11	-0.38	-53.64
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966625	0	34	0.0	-77.17	301.70	-1.84	-79.01
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966626	1	31	0.0	-57.66	279.77	-2.66	-60.32
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966627	1	37	0.0	-55.98	314.33	-0.90	-56.88
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966628	0	37	0.0	-82.53	323.20	-1.05	-83.58
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966629	1	34	0.0	-56.27	298.22	-1.85	-58.12
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966631	0	31	0.0	-54.93	280.39	-1.32	-56.25
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966633	0	34	0.0	-67.12	301.95	-0.76	-67.88
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966634	0	34	0.0	-53.51	297.36	-1.81	-55.32
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CC[NH2+]C1	REAL250004966635	0	35	0.0	-66.23	302.45	-0.62	-66.85
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966636	0	37	0.0	-51.61	319.24	0.05	-51.56
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966637	0	35	0.0	-51.59	312.06	0.26	-51.33
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966638	1	31	0.0	-57.66	279.77	-2.65	-60.31
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966639	0	34	0.0	-53.78	297.28	-0.77	-54.55
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966640	1	37	0.0	-55.99	314.34	-0.91	-56.90
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)[C@@H]1CCC[NH2+]1	REAL250004966641	0	35	0.0	-53.52	302.36	-0.43	-53.95
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966642	1	31	0.0	-57.92	279.77	-2.65	-60.57
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966643	1	37	0.0	-57.00	313.02	-1.25	-58.25
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966644	0	34	0.0	-53.60	302.07	-0.46	-54.06
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)C1	REAL250004966645	0	35	0.0	-76.80	306.52	-1.42	-78.22
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966646	1	37	0.0	-56.76	319.72	-1.09	-57.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966647	0	34	0.0	-53.72	297.28	-0.78	-54.50
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966648	0	34	0.0	-72.52	297.60	-1.95	-74.47
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966649	0	34	0.0	-54.05	297.36	-1.80	-55.85
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966650	0	34	0.0	-53.50	297.36	-1.80	-55.30
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CCC1	REAL250004966651	1	35	0.0	-66.44	303.42	-1.33	-67.77
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966652	0	35	0.0	-73.33	314.01	-2.29	-75.62
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966653	0	37	0.0	-77.00	319.68	-1.11	-78.11
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966654	0	37	0.0	-51.03	312.63	-1.23	-52.26
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966655	1	34	0.0	-55.98	298.22	-1.84	-57.82
CC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)C[NH2+]C1	REAL250004966657	0	35	0.0	-66.26	304.96	-0.91	-67.17
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966658	0	35	0.0	-76.53	312.53	-2.55	-79.08
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966659	0	33	0.0	-55.77	307.82	0.03	-55.74
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966660	0	37	0.0	-52.17	318.96	0.05	-52.12
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966661	0	37	0.0	-67.64	319.34	-0.08	-67.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966662	0	37	0.0	-53.46	316.13	-0.10	-53.56
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)C1	REAL250004966663	0	35	0.0	-77.45	306.58	-1.43	-78.88
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966664	0	37	0.0	-73.47	313.89	-1.32	-74.79
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1)C1CC1	REAL250004966665	1	35	0.0	-58.65	305.77	-1.11	-59.76
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966666	0	37	0.0	-78.55	318.88	-1.33	-79.88
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966667	0	34	0.0	-53.74	297.28	-0.79	-54.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC1	REAL250004966668	0	35	0.0	-63.48	308.54	-0.04	-63.52
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=CC[NH2+]C1	REAL250004966669	0	33	0.0	-79.28	297.41	-0.70	-79.98
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966670	1	35	0.0	-54.25	312.53	-1.33	-55.58
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966673	0	37	0.0	-64.72	323.63	0.09	-64.63
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966674	0	34	0.0	-77.78	308.18	-1.80	-79.58
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966680	0	37	0.0	-53.23	315.81	-1.00	-54.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966681	0	37	0.0	-52.60	315.81	-1.00	-53.60
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966683	1	37	0.0	-56.31	319.71	-1.09	-57.40
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966684	0	32	0.0	-74.63	290.56	-1.87	-76.50
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966685	1	36	0.0	-45.00	314.57	0.57	-44.43
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966686	1	36	0.0	-46.88	313.61	0.83	-46.05
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966687	0	36	0.0	-43.08	315.00	0.91	-42.17
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966688	0	34	0.0	-40.91	300.27	1.56	-39.35
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966689	0	36	0.0	-42.78	315.01	0.91	-41.87
O=C([N-]S(=O)(=O)CC1=CC=CS1)C12CC(C1)C[NH2+]2	REAL250004966690	0	32	0.0	-48.88	290.64	0.95	-47.93
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966691	1	34	0.0	-46.63	310.23	0.63	-46.00
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966692	0	34	0.0	-56.95	301.01	1.17	-55.78
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966693	0	33	0.0	-68.84	293.08	-0.07	-68.91
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC1	REAL250004966694	0	31	0.0	-49.55	287.53	-0.20	-49.75
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966695	0	33	0.0	-42.67	291.46	-0.13	-42.80
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966696	0	32	0.0	-79.97	295.21	0.36	-79.61
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966697	0	34	0.0	-46.45	302.32	0.82	-45.63
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966698	0	34	0.0	-60.49	305.28	1.50	-58.99
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966699	0	34	0.0	-69.91	305.62	-0.72	-70.63
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC1	REAL250004966700	0	34	0.0	-61.69	306.03	0.58	-61.11
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966701	0	34	0.0	-71.82	305.44	0.51	-71.31
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966702	0	34	0.0	-40.16	296.06	0.53	-39.63
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966703	0	31	0.0	-57.93	284.29	-0.10	-58.03
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004966704	0	32	0.0	-44.18	289.84	1.51	-42.67
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966705	0	32	0.0	-47.31	287.10	-0.34	-47.65
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004966706	0	32	0.0	-42.28	284.72	1.14	-41.14
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CCC[NH2+]1	REAL250004966707	0	31	0.0	-42.64	280.08	0.74	-41.90
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CC[NH2+]CC1	REAL250004966708	0	34	0.0	-66.32	298.99	1.31	-65.01
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966711	0	30	0.0	-66.87	279.40	-0.68	-67.55
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CCC[NH2+]C1	REAL250004966712	0	34	0.0	-61.48	298.88	1.29	-60.19
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966713	1	33	0.0	-45.46	292.03	0.26	-45.20
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966714	1	36	0.0	-45.15	314.57	0.56	-44.59
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966715	0	33	0.0	-72.22	300.90	0.11	-72.11
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966717	1	30	0.0	-45.37	275.92	-0.69	-46.06
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCCC1	REAL250004966721	1	34	0.0	-52.80	299.80	0.38	-52.42
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966722	0	36	0.0	-74.21	322.40	0.89	-73.32
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966724	0	30	0.0	-56.38	279.65	0.40	-55.98
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004966725	0	32	0.0	-43.37	290.09	1.38	-41.99
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966726	1	34	0.0	-49.12	301.90	0.87	-48.25
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966727	0	30	0.0	-43.82	275.06	-0.65	-44.47
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966728	1	36	0.0	-48.71	312.59	0.64	-48.07
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CC[NH2+]C1	REAL250004966729	0	31	0.0	-58.54	281.10	0.51	-58.03
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966730	0	31	0.0	-66.73	295.32	-3.62	-70.35
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966731	0	34	0.0	-42.47	311.45	2.25	-40.22
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966732	0	34	0.0	-52.89	311.32	1.96	-50.93
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966733	0	33	0.0	-40.59	296.94	1.20	-39.39
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966734	0	36	0.0	-53.01	318.50	1.78	-51.23
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966735	0	31	0.0	-40.50	289.76	1.40	-39.10
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@H]1CCCC[NH2+]1	REAL250004966736	0	34	0.0	-40.97	298.96	1.58	-39.39
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966737	0	30	0.0	-42.78	274.98	0.38	-42.40
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966738	1	33	0.0	-45.47	292.03	0.26	-45.21
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1CCC[NH2+]1	REAL250004966739	0	31	0.0	-42.43	280.83	0.76	-41.67
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1CCCC[NH2+]1	REAL250004966740	0	34	0.0	-41.53	299.44	1.49	-40.04
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966741	1	33	0.0	-45.66	292.04	0.25	-45.41
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966742	1	36	0.0	-45.78	310.05	0.89	-44.89
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004966743	0	32	0.0	-71.02	293.01	1.35	-69.67
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966744	0	34	0.0	-40.38	300.52	1.62	-38.76
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1C[NH2+]CCO1	REAL250004966745	0	32	0.0	-64.90	291.06	0.01	-64.89
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966746	0	30	0.0	-42.50	279.77	0.69	-41.81
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966747	0	31	0.0	-66.58	284.21	-0.27	-66.85
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966748	1	33	0.0	-45.79	297.42	0.07	-45.72
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CSC[NH2+]1	REAL250004966749	1	29	0.0	-41.98	281.85	0.56	-41.42
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966750	1	34	0.0	-48.09	309.59	-1.63	-49.72
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966751	0	30	0.0	-42.80	274.97	0.37	-42.43
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966752	1	36	0.0	-45.83	318.92	0.85	-44.98
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966753	0	30	0.0	-61.97	275.30	-0.79	-62.76
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC[NH2+]C1	REAL250004966754	0	34	0.0	-51.85	300.08	1.10	-50.75
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966755	0	30	0.0	-43.82	275.06	-0.66	-44.48
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966756	0	30	0.0	-43.54	275.06	-0.66	-44.20
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966757	0	36	0.0	-42.56	310.16	0.66	-41.90
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCC1	REAL250004966759	1	31	0.0	-52.61	281.12	-0.17	-52.78
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCC[NH2+]1	REAL250004966761	0	34	0.0	-46.79	299.41	1.31	-45.48
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966763	0	31	0.0	-63.02	291.71	-1.13	-64.15
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966764	0	36	0.0	-63.48	313.51	0.28	-63.20
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966765	0	33	0.0	-65.69	297.38	0.05	-65.64
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966766	0	33	0.0	-60.25	289.97	-0.39	-60.64
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1(F)CC[NH2+]C1	REAL250004966767	0	31	0.0	-58.09	287.41	0.61	-57.48
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966768	1	30	0.0	-45.24	275.92	-0.69	-45.93
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966769	0	34	0.0	-41.56	300.81	1.09	-40.47
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966772	0	36	0.0	-69.54	304.35	0.45	-69.09
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C[NH2+]C1	REAL250004966773	0	31	0.0	-50.28	283.24	0.23	-50.05
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966774	0	31	0.0	-65.68	288.02	-1.33	-67.01
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966775	0	29	0.0	-44.24	285.52	1.19	-43.05
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966776	0	36	0.0	-41.82	319.06	2.13	-39.69
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCC1	REAL250004966777	0	34	0.0	-49.95	299.15	1.55	-48.40
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966778	0	33	0.0	-41.15	296.65	1.20	-39.95
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966779	0	36	0.0	-40.83	318.15	1.96	-38.87
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966780	0	34	0.0	-39.08	306.64	1.93	-37.15
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966781	0	34	0.0	-65.20	300.42	1.32	-63.88
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1C[NH2+]CCO1	REAL250004966782	0	32	0.0	-64.61	291.06	0.01	-64.60
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCC1	REAL250004966784	0	34	0.0	-45.40	299.87	0.46	-44.94
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966785	1	34	0.0	-45.61	307.36	0.86	-44.75
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@H]1C[NH2+]CCO1	REAL250004966787	0	32	0.0	-64.93	291.05	0.01	-64.92
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CCC1	REAL250004966788	1	34	0.0	-46.56	303.79	0.64	-45.92
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966789	0	33	0.0	-57.12	297.04	1.08	-56.04
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966790	0	33	0.0	-42.40	293.78	1.04	-41.36
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966791	0	31	0.0	-65.29	283.70	-0.30	-65.59
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966792	0	33	0.0	-63.11	291.59	-0.16	-63.27
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966794	0	36	0.0	-67.11	322.64	1.98	-65.13
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1CSC[NH2+]1	REAL250004966795	1	29	0.0	-41.99	281.86	0.56	-41.43
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966796	0	34	0.0	-44.73	295.88	1.39	-43.34
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966798	0	32	0.0	-40.26	287.15	-2.09	-42.35
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966799	0	34	0.0	-41.50	307.96	-1.53	-43.03
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966800	1	31	0.0	-48.25	283.47	0.04	-48.21
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966801	0	33	0.0	-68.49	296.58	-0.17	-68.66
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966802	0	30	0.0	-42.78	274.98	0.38	-42.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC1	REAL250004966803	0	31	0.0	-50.07	285.69	1.30	-48.77
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966804	1	36	0.0	-45.64	318.91	0.85	-44.79
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966807	0	34	0.0	-69.59	301.35	0.33	-69.26
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1=CC[NH2+]C1	REAL250004966808	0	29	0.0	-66.88	275.11	0.46	-66.42
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1=CCC[NH2+]C1	REAL250004966809	0	32	0.0	-66.07	290.30	1.36	-64.71
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966810	1	31	0.0	-43.20	290.23	-0.17	-43.37
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@H]1CCC[NH2+]C1	REAL250004966813	0	34	0.0	-58.34	299.01	1.26	-57.08
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966814	0	31	0.0	-75.25	302.43	-0.10	-75.35
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966815	0	34	0.0	-41.85	305.00	0.89	-40.96
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966816	0	34	0.0	-42.20	304.99	0.89	-41.31
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966817	1	36	0.0	-48.96	305.61	0.49	-48.47
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966818	0	34	0.0	-68.15	312.66	-1.29	-69.44
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966819	0	34	0.0	-67.68	308.34	0.52	-67.16
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966820	0	34	0.0	-70.12	305.04	0.44	-69.68
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCC1	REAL250004966821	0	34	0.0	-56.42	302.07	0.32	-56.10
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966822	0	36	0.0	-64.32	315.83	0.86	-63.46
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC1	REAL250004966823	0	34	0.0	-64.76	306.31	0.76	-64.00
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966824	0	33	0.0	-54.01	301.33	1.25	-52.76
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC=CC1	REAL250004966826	1	32	0.0	-51.13	291.75	0.32	-50.81
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966827	0	30	0.0	-67.49	285.88	-0.64	-68.13
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966828	0	34	0.0	-53.60	314.13	1.80	-51.80
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966830	0	34	0.0	-60.06	300.44	0.29	-59.77
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CS3)C[C@@H]12	REAL250004966831	0	32	0.0	-68.83	296.50	0.45	-68.38
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966835	0	36	0.0	-42.53	310.16	0.66	-41.87
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966836	0	36	0.0	-41.51	307.66	0.75	-40.76
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966838	0	33	0.0	-42.91	293.51	0.15	-42.76
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966839	0	33	0.0	-42.60	293.51	0.15	-42.45
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966840	0	34	0.0	-55.20	300.42	0.31	-54.89
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966843	1	33	0.0	-45.61	297.42	0.07	-45.54
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966844	0	33	0.0	-61.19	301.75	-0.11	-61.30
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966845	0	34	0.0	-48.87	300.87	0.78	-48.09
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966846	0	28	0.0	-64.10	268.25	-0.72	-64.82
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC([NH3+])C1	REAL250004966847	0	34	0.0	-68.37	302.83	0.24	-68.13
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CS3)C[C@H]12	REAL250004966848	0	32	0.0	-76.76	295.28	0.49	-76.27
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1C=CC[NH2+]C1	REAL250004966849	0	32	0.0	-58.91	290.58	1.15	-57.76
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C[NH2+]1	REAL250004966850	0	34	0.0	-56.51	300.86	1.18	-55.33
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004966851	1	45	0.0	-43.85	363.24	2.14	-41.71
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004966852	1	45	0.0	-43.82	363.24	2.14	-41.68
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC	REAL250004966853	0	45	0.0	-41.45	363.68	2.48	-38.97
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004966854	0	43	0.0	-39.49	348.94	3.13	-36.36
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC	REAL250004966855	0	45	0.0	-41.56	363.68	2.48	-39.08
C=CCCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004966856	0	41	0.0	-49.19	339.25	2.58	-46.61
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC=C	REAL250004966857	1	43	0.0	-45.24	358.89	2.21	-43.03
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004966858	0	43	0.0	-56.21	344.89	2.66	-53.55
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004966859	0	42	0.0	-67.68	341.75	1.50	-66.18
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004966860	0	40	0.0	-48.15	336.20	1.37	-46.78
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004966861	0	42	0.0	-61.08	337.03	1.25	-59.83
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004966862	0	41	0.0	-79.59	343.88	1.93	-77.66
C=CCCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004966863	0	43	0.0	-45.45	350.74	2.37	-43.08
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004966864	0	43	0.0	-59.66	353.95	3.08	-56.58
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004966865	0	43	0.0	-56.79	352.86	0.81	-55.98
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004966866	0	43	0.0	-58.75	354.85	2.08	-56.67
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004966867	0	43	0.0	-70.64	354.11	2.08	-68.56
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004966868	0	43	0.0	-39.65	344.74	2.10	-37.55
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004966869	0	40	0.0	-56.61	332.96	1.47	-55.14
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004966870	0	41	0.0	-44.12	334.72	2.70	-41.42
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004966871	0	41	0.0	-47.48	335.84	1.23	-46.25
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004966872	0	41	0.0	-44.35	333.31	2.61	-41.74
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004966873	0	40	0.0	-41.37	329.44	2.32	-39.05
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004966874	0	43	0.0	-65.70	347.67	2.90	-62.80
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004966877	0	39	0.0	-65.78	328.07	0.89	-64.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004966878	0	43	0.0	-61.10	347.53	2.86	-58.24
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004966879	1	42	0.0	-44.85	339.79	1.49	-43.36
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004966880	1	45	0.0	-45.61	362.28	2.40	-43.21
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004966881	0	42	0.0	-71.28	349.57	1.68	-69.60
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004966883	1	39	0.0	-44.19	324.59	0.88	-43.31
C=CCCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004966887	1	43	0.0	-52.16	348.48	1.96	-50.20
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004966888	0	45	0.0	-73.31	371.07	2.46	-70.85
C=CCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004966890	0	39	0.0	-55.27	328.31	1.97	-53.30
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004966891	0	41	0.0	-42.29	338.80	2.94	-39.35
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004966892	1	43	0.0	-48.77	350.56	2.44	-46.33
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004966893	0	39	0.0	-42.38	323.73	0.92	-41.46
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250004966894	1	45	0.0	-48.23	361.53	2.25	-45.98
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004966895	0	40	0.0	-54.53	328.82	2.10	-52.43
C=CCCCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004966896	0	40	0.0	-65.64	343.99	-2.05	-67.69
C=CCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004966897	0	43	0.0	-41.25	360.11	3.82	-37.43
C=CCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004966898	0	43	0.0	-51.77	359.98	3.54	-48.23
C=CCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004966899	0	42	0.0	-39.39	345.61	2.77	-36.62
C=CCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004966900	0	45	0.0	-51.92	367.17	3.35	-48.57
C=CCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004966901	0	40	0.0	-39.32	338.43	2.98	-36.34
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004966902	0	43	0.0	-39.91	347.64	3.16	-36.75
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004966903	0	39	0.0	-41.68	323.65	1.95	-39.73
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004966904	1	42	0.0	-44.86	339.80	1.49	-43.37
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004966905	0	40	0.0	-41.48	328.76	2.32	-39.16
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004966906	0	43	0.0	-39.95	347.63	3.16	-36.79
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004966907	1	42	0.0	-44.38	340.70	1.82	-42.56
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004966908	1	45	0.0	-44.44	358.70	2.46	-41.98
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004966909	0	41	0.0	-70.53	341.56	2.94	-67.59
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004966910	0	43	0.0	-38.95	349.19	3.20	-35.75
C=CCCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004966911	0	41	0.0	-64.31	339.72	1.59	-62.72
C=CCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC	REAL250004966912	0	39	0.0	-41.28	328.44	2.27	-39.01
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004966913	0	40	0.0	-65.78	332.88	1.30	-64.48
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC	REAL250004966914	1	42	0.0	-44.52	346.08	1.65	-42.87
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004966915	1	38	0.0	-40.74	330.52	2.13	-38.61
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004966916	1	43	0.0	-46.69	358.26	-0.06	-46.75
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004966917	0	39	0.0	-41.70	323.64	1.95	-39.75
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC	REAL250004966918	1	45	0.0	-44.48	367.58	2.43	-42.05
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004966919	0	39	0.0	-61.03	323.96	0.78	-60.25
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004966920	0	43	0.0	-55.61	348.20	2.61	-53.00
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004966921	0	39	0.0	-42.38	323.72	0.92	-41.46
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004966922	0	39	0.0	-42.45	323.73	0.92	-41.53
C=CCCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004966923	0	45	0.0	-40.01	356.33	2.32	-37.69
C=CCCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004966925	1	40	0.0	-51.28	330.31	1.42	-49.86
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004966927	0	43	0.0	-47.21	347.67	3.06	-44.15
C=CCCCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004966929	0	40	0.0	-62.02	340.37	0.45	-61.57
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004966930	0	45	0.0	-62.49	362.17	1.86	-60.63
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004966931	0	42	0.0	-64.54	346.04	1.62	-62.92
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004966932	0	42	0.0	-40.48	338.93	1.48	-39.00
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004966933	0	40	0.0	-56.65	335.59	2.15	-54.50
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004966934	1	39	0.0	-44.24	324.58	0.88	-43.36
C=CCCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004966935	0	43	0.0	-40.34	349.48	2.67	-37.67
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004966938	0	45	0.0	-68.36	353.02	2.01	-66.35
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004966939	0	40	0.0	-54.52	331.33	1.82	-52.70
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004966940	0	40	0.0	-63.09	339.00	0.19	-62.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004966941	0	38	0.0	-43.35	334.19	2.76	-40.59
C=CCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004966942	0	45	0.0	-40.66	367.73	3.70	-36.96
C=CCCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004966943	0	43	0.0	-48.74	346.20	3.14	-45.60
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250004966944	0	42	0.0	-40.03	345.33	2.78	-37.25
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC	REAL250004966945	0	45	0.0	-39.70	366.83	3.55	-36.15
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004966946	0	43	0.0	-37.97	355.31	3.50	-34.47
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004966947	0	43	0.0	-64.08	349.08	2.89	-61.19
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004966948	0	41	0.0	-64.31	339.72	1.59	-62.72
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004966950	0	43	0.0	-43.23	347.32	1.97	-41.26
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004966951	1	43	0.0	-44.23	356.02	2.43	-41.80
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004966953	0	41	0.0	-64.30	339.72	1.59	-62.71
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004966954	1	43	0.0	-45.23	352.49	2.23	-43.00
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004966955	0	42	0.0	-56.02	345.71	2.65	-53.37
C=CCCCCCS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004966956	0	42	0.0	-40.61	340.88	2.69	-37.92
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004966957	0	40	0.0	-65.73	332.95	1.30	-64.43
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004966958	0	42	0.0	-62.09	340.26	1.40	-60.69
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004966960	0	45	0.0	-66.14	371.31	3.56	-62.58
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004966961	1	38	0.0	-39.60	330.74	2.17	-37.43
C=CCCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004966962	0	43	0.0	-43.48	344.58	2.94	-40.54
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004966964	0	41	0.0	-39.83	335.83	-0.52	-40.35
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004966965	0	43	0.0	-40.32	356.62	0.04	-40.28
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004966966	1	40	0.0	-44.49	335.28	1.77	-42.72
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004966967	0	42	0.0	-67.38	345.25	1.40	-65.98
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004966968	0	39	0.0	-41.72	323.65	1.94	-39.78
C=CCCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004966969	0	40	0.0	-49.46	336.55	2.43	-47.03
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCCC	REAL250004966970	1	45	0.0	-44.52	367.58	2.43	-42.09
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004966973	0	43	0.0	-66.84	349.32	1.88	-64.96
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004966974	0	38	0.0	-66.25	323.78	2.03	-64.22
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004966975	0	41	0.0	-65.81	338.97	2.92	-62.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC=C	REAL250004966976	1	40	0.0	-42.01	338.90	1.40	-40.61
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004966979	0	43	0.0	-61.19	347.53	2.87	-58.32
C=CCCCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004966980	0	40	0.0	-74.42	351.10	1.47	-72.95
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004966981	0	43	0.0	-40.36	349.47	2.67	-37.69
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004966982	0	43	0.0	-40.38	349.97	2.65	-37.73
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004966983	1	45	0.0	-48.47	353.97	2.03	-46.44
C=CCCCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004966984	0	43	0.0	-67.17	361.33	0.28	-66.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004966985	0	43	0.0	-66.99	357.01	2.10	-64.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004966986	0	43	0.0	-69.46	353.71	2.01	-67.45
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004966987	0	43	0.0	-53.33	348.90	1.83	-51.50
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004966988	0	45	0.0	-63.48	364.49	2.43	-61.05
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004966989	0	43	0.0	-63.74	354.97	2.33	-61.41
C=CCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250004966990	0	42	0.0	-52.86	350.00	2.82	-50.04
C=CCCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004966992	1	41	0.0	-50.53	340.53	1.88	-48.65
C=CCCCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004966993	0	39	0.0	-66.37	334.54	0.93	-65.44
C=CCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC=C	REAL250004966994	0	43	0.0	-52.38	362.79	3.38	-49.00
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004966996	0	43	0.0	-60.47	350.43	1.82	-58.65
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004966997	0	41	0.0	-67.67	345.19	2.02	-65.65
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004967001	0	45	0.0	-41.26	358.83	2.22	-39.04
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004967002	0	45	0.0	-40.04	356.33	2.32	-37.72
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004967004	0	42	0.0	-41.41	342.17	1.72	-39.69
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004967005	0	42	0.0	-41.42	342.18	1.72	-39.70
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004967006	0	43	0.0	-50.55	349.83	1.84	-48.71
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC	REAL250004967009	1	42	0.0	-44.54	346.08	1.65	-42.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004967010	0	42	0.0	-69.32	350.42	1.46	-67.86
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004967011	0	43	0.0	-48.50	349.89	2.33	-46.17
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004967012	0	37	0.0	-62.91	316.92	0.85	-62.06
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004967013	0	43	0.0	-67.18	351.50	1.81	-65.37
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004967014	0	41	0.0	-76.13	343.94	2.05	-74.08
C=CCCCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004967015	0	41	0.0	-57.96	339.15	2.73	-55.23
C=CCCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004967016	0	43	0.0	-57.93	350.13	2.81	-55.12
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967017	1	39	0.0	-44.55	325.86	0.71	-43.84
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967018	1	39	0.0	-46.05	324.91	0.97	-45.08
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967019	0	39	0.0	-42.09	326.31	1.06	-41.03
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967020	0	37	0.0	-40.63	311.82	1.64	-38.99
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967021	0	39	0.0	-42.01	326.31	1.06	-40.95
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C12CC(C1)C[NH2+]2	REAL250004967022	0	35	0.0	-50.26	301.94	1.15	-49.11
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967023	1	37	0.0	-46.02	321.53	0.78	-45.24
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967024	0	37	0.0	-56.40	307.57	1.23	-55.17
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967025	0	36	0.0	-67.76	304.39	0.08	-67.68
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004967026	0	34	0.0	-48.34	298.82	-0.05	-48.39
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967027	0	36	0.0	-60.77	302.72	-0.05	-60.82
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967028	0	35	0.0	-80.09	306.51	0.51	-79.58
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967029	0	37	0.0	-45.70	313.41	0.94	-44.76
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967030	0	37	0.0	-59.72	316.58	1.65	-58.07
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004967031	0	37	0.0	-60.45	317.32	0.72	-59.73
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967032	0	37	0.0	-70.69	316.75	0.66	-70.03
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967033	0	37	0.0	-40.99	307.32	0.69	-40.30
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967034	0	34	0.0	-56.44	295.64	0.05	-56.39
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004967035	0	35	0.0	-43.85	300.86	1.64	-42.21
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967036	0	35	0.0	-49.54	298.49	-0.21	-49.75
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004967037	0	35	0.0	-40.26	294.26	1.38	-38.88
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC[NH2+]1	REAL250004967038	0	34	0.0	-41.91	292.15	0.92	-40.99
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC[NH2+]CC1	REAL250004967039	0	37	0.0	-65.81	310.29	1.46	-64.35
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967040	0	33	0.0	-65.90	290.71	-0.54	-66.44
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC[NH2+]C1	REAL250004967041	0	37	0.0	-61.79	310.21	1.43	-60.36
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967042	1	30	0.0	-46.46	268.77	-1.36	-47.82
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967043	1	36	0.0	-45.27	302.43	0.06	-45.21
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967044	1	39	0.0	-46.06	324.91	0.97	-45.09
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967045	0	36	0.0	-71.23	312.21	0.25	-70.98
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967047	1	33	0.0	-44.69	287.26	-0.54	-45.23
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967049	0	30	0.0	-43.39	269.40	-0.01	-43.40
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCCC1	REAL250004967051	1	37	0.0	-53.44	311.15	0.53	-52.91
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967052	0	39	0.0	-73.16	333.70	1.03	-72.13
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967054	0	33	0.0	-55.70	290.95	0.54	-55.16
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004967055	0	35	0.0	-42.82	301.42	1.52	-41.30
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967056	1	37	0.0	-50.17	313.20	1.01	-49.16
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967057	0	33	0.0	-42.73	286.36	-0.51	-43.24
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967058	1	39	0.0	-49.89	324.16	0.83	-49.06
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC[NH2+]C1	REAL250004967059	0	34	0.0	-57.74	292.47	0.66	-57.08
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967060	0	34	0.0	-65.66	306.62	-3.47	-69.13
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967061	0	37	0.0	-42.11	322.75	2.40	-39.71
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967062	0	37	0.0	-52.32	322.62	2.11	-50.21
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967063	0	36	0.0	-40.14	308.25	1.36	-38.78
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967064	0	39	0.0	-52.41	329.80	1.93	-50.48
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967065	0	34	0.0	-40.10	301.11	1.55	-38.55
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967066	1	30	0.0	-46.46	268.76	-1.36	-47.82
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1CCCC[NH2+]1	REAL250004967067	0	37	0.0	-40.43	310.33	1.73	-38.70
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967068	0	33	0.0	-42.27	286.27	0.51	-41.76
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967069	1	36	0.0	-44.89	303.34	0.40	-44.49
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1CCC[NH2+]1	REAL250004967070	0	34	0.0	-42.09	291.34	0.88	-41.21
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1CCCC[NH2+]1	REAL250004967071	0	37	0.0	-40.45	310.32	1.73	-38.72
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967072	1	30	0.0	-46.47	268.77	-1.36	-47.83
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967073	1	36	0.0	-45.38	302.01	0.06	-45.32
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967074	1	39	0.0	-45.02	321.33	1.03	-43.99
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004967075	0	35	0.0	-70.65	304.20	1.51	-69.14
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967076	0	37	0.0	-39.99	311.58	1.70	-38.29
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1C[NH2+]CCO1	REAL250004967077	0	35	0.0	-65.13	302.40	0.16	-64.97
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967078	0	33	0.0	-42.10	291.08	0.84	-41.26
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967079	0	34	0.0	-65.76	295.56	-0.12	-65.88
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967080	1	36	0.0	-45.19	308.72	0.22	-44.97
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967081	0	33	0.0	-42.26	286.28	0.52	-41.74
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967082	1	39	0.0	-45.29	330.22	1.00	-44.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967083	0	33	0.0	-61.18	286.60	-0.65	-61.83
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC[NH2+]C1	REAL250004967084	0	37	0.0	-55.72	310.88	1.18	-54.54
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967085	0	33	0.0	-42.84	286.36	-0.51	-43.35
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967086	0	33	0.0	-42.79	286.40	-0.51	-43.30
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967087	0	39	0.0	-40.49	318.55	0.92	-39.57
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004967088	1	34	0.0	-52.67	292.95	0.02	-52.65
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC[NH2+]1	REAL250004967090	0	37	0.0	-47.72	310.77	1.45	-46.27
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967092	0	34	0.0	-62.23	303.01	-0.98	-63.21
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967093	0	39	0.0	-63.23	325.16	0.67	-62.56
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967094	0	36	0.0	-65.12	308.68	0.20	-64.92
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967095	0	36	0.0	-40.62	301.57	0.05	-40.57
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967096	1	33	0.0	-44.82	287.21	-0.55	-45.37
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967097	0	37	0.0	-40.82	312.12	1.24	-39.58
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967099	0	39	0.0	-68.30	315.65	0.59	-67.71
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C[NH2+]C1	REAL250004967100	0	34	0.0	-54.97	293.96	0.39	-54.58
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967101	0	34	0.0	-64.35	301.53	-1.25	-65.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967102	0	32	0.0	-44.20	296.83	1.34	-42.86
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967103	0	39	0.0	-41.43	330.37	2.28	-39.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004967104	0	37	0.0	-49.91	308.88	1.72	-48.19
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967105	0	36	0.0	-40.77	307.96	1.35	-39.42
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967106	0	39	0.0	-40.36	329.46	2.12	-38.24
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967107	0	37	0.0	-38.68	317.99	2.08	-36.60
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967108	0	37	0.0	-64.19	311.69	1.46	-62.73
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1C[NH2+]CCO1	REAL250004967109	0	35	0.0	-65.22	302.33	0.16	-65.06
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004967110	0	37	0.0	-44.24	311.22	0.60	-43.64
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967111	1	37	0.0	-44.92	318.70	1.01	-43.91
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1C[NH2+]CCO1	REAL250004967112	0	35	0.0	-65.11	302.34	0.16	-64.95
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC1	REAL250004967113	1	37	0.0	-45.76	315.17	0.80	-44.96
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967114	0	36	0.0	-56.34	308.35	1.23	-55.11
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967115	0	36	0.0	-41.84	305.13	1.20	-40.64
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967116	0	34	0.0	-65.74	295.63	-0.12	-65.86
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967117	0	36	0.0	-62.21	302.89	-0.01	-62.22
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967118	0	39	0.0	-66.17	333.95	2.13	-64.04
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967119	0	37	0.0	-42.22	312.39	1.50	-40.72
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967121	0	35	0.0	-41.22	298.45	-1.94	-43.16
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967122	1	34	0.0	-47.67	294.82	0.19	-47.48
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967123	0	36	0.0	-67.47	307.88	-0.02	-67.49
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967124	0	33	0.0	-42.25	286.32	0.52	-41.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004967125	0	34	0.0	-50.78	297.59	1.26	-49.52
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967126	1	39	0.0	-45.25	330.26	1.00	-44.25
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967128	0	37	0.0	-66.62	311.96	0.46	-66.16
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CC[NH2+]C1	REAL250004967129	0	32	0.0	-66.95	286.42	0.61	-66.34
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CCC[NH2+]C1	REAL250004967130	0	35	0.0	-66.50	301.61	1.51	-64.99
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967131	1	34	0.0	-44.66	300.46	-0.01	-44.67
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1CCC[NH2+]C1	REAL250004967134	0	37	0.0	-57.45	310.35	1.43	-56.02
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967135	0	37	0.0	-41.24	316.35	1.03	-40.21
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967136	0	37	0.0	-41.09	316.34	1.03	-40.06
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967137	1	39	0.0	-49.89	316.61	0.60	-49.29
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967138	0	37	0.0	-67.56	319.64	0.67	-66.89
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967139	0	37	0.0	-69.39	316.35	0.59	-68.80
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004967140	0	37	0.0	-54.18	311.58	0.41	-53.77
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967141	0	39	0.0	-63.90	327.13	1.01	-62.89
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004967142	0	37	0.0	-64.41	317.61	0.91	-63.50
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967143	0	36	0.0	-53.33	312.63	1.39	-51.94
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC=CC1	REAL250004967144	1	35	0.0	-51.98	303.17	0.46	-51.52
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967145	0	33	0.0	-66.79	297.18	-0.49	-67.28
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967146	0	37	0.0	-52.87	325.43	1.95	-50.92
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967148	0	37	0.0	-61.04	313.07	0.39	-60.65
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CC(F)(F)C3)C[C@@H]12	REAL250004967149	0	35	0.0	-67.82	307.83	0.60	-67.22
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967153	0	39	0.0	-40.47	318.55	0.92	-39.55
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967154	0	39	0.0	-40.55	318.96	0.90	-39.65
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967156	0	36	0.0	-41.95	304.81	0.29	-41.66
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967157	0	36	0.0	-41.89	304.81	0.29	-41.60
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967158	0	37	0.0	-53.93	311.72	0.44	-53.49
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967160	1	36	0.0	-45.14	308.76	0.22	-44.92
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967161	0	37	0.0	-49.78	312.57	0.91	-48.87
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967162	0	31	0.0	-63.07	279.54	-0.58	-63.65
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC([NH3+])C1	REAL250004967163	0	37	0.0	-65.64	314.81	0.40	-65.24
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CC(F)(F)C3)C[C@H]12	REAL250004967164	0	35	0.0	-76.30	306.62	0.63	-75.67
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1C=CC[NH2+]C1	REAL250004967165	0	35	0.0	-57.79	301.86	1.29	-56.50
CC1CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C[NH2+]1	REAL250004967166	0	37	0.0	-54.98	312.47	1.39	-53.59
COC1=CSC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1OC	REAL250004967167	1	32	0.0	-52.25	296.52	-3.72	-55.97
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)C(OC)=CS1	REAL250004967169	0	32	0.0	-49.58	297.52	-2.44	-52.02
COC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1OC	REAL250004967170	1	32	0.0	-52.42	296.86	-3.80	-56.22
COC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1OC	REAL250004967171	1	32	0.0	-52.62	296.86	-3.80	-56.42
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967172	1	41	0.0	-49.48	333.72	0.23	-49.25
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967174	0	41	0.0	-46.60	334.34	1.57	-45.03
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967175	1	41	0.0	-48.91	331.69	0.27	-48.64
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967176	1	41	0.0	-49.30	333.33	0.30	-49.00
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967177	1	41	0.0	-46.48	340.03	0.48	-46.00
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967178	1	41	0.0	-46.20	340.03	0.48	-45.72
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967179	0	41	0.0	-44.06	340.46	0.83	-43.23
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967180	0	39	0.0	-42.05	325.72	1.48	-40.57
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967181	0	41	0.0	-44.62	340.46	0.83	-43.79
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C12CC(C1)C[NH2+]2	REAL250004967182	0	37	0.0	-50.42	315.97	0.95	-49.47
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967183	1	39	0.0	-47.69	335.68	0.55	-47.14
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967184	0	39	0.0	-58.18	326.47	1.08	-57.10
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967185	0	38	0.0	-70.52	318.54	-0.15	-70.67
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC1	REAL250004967186	0	36	0.0	-50.68	312.98	-0.28	-50.96
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967187	0	38	0.0	-63.38	313.24	-0.37	-63.75
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967188	0	37	0.0	-81.17	320.66	0.28	-80.89
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967189	0	39	0.0	-47.84	327.52	0.71	-47.13
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967190	0	39	0.0	-62.48	330.73	1.42	-61.06
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC1	REAL250004967191	0	39	0.0	-62.60	331.48	0.50	-62.10
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967192	0	39	0.0	-73.19	330.90	0.43	-72.76
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967193	0	39	0.0	-42.22	321.53	0.45	-41.77
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967194	0	36	0.0	-59.81	309.74	-0.18	-59.99
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004967195	0	37	0.0	-46.52	311.50	1.05	-45.47
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967196	0	37	0.0	-48.82	312.67	-0.44	-49.26
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004967197	0	37	0.0	-44.65	310.05	1.05	-43.60
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1CCC[NH2+]1	REAL250004967198	0	36	0.0	-43.80	305.53	0.65	-43.15
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC[NH2+]CC1	REAL250004967199	0	39	0.0	-68.13	324.44	1.23	-66.90
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967200	0	35	0.0	-68.50	304.86	-0.77	-69.27
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1CCC[NH2+]C1	REAL250004967201	0	39	0.0	-62.37	324.33	1.20	-61.17
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967202	1	32	0.0	-48.21	282.92	-1.58	-49.79
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967203	1	38	0.0	-46.60	317.49	0.17	-46.43
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967204	1	41	0.0	-48.38	339.37	0.73	-47.65
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967205	0	38	0.0	-73.94	326.36	0.02	-73.92
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967206	1	35	0.0	-46.38	301.37	-0.77	-47.15
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967208	0	32	0.0	-45.12	283.55	-0.24	-45.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCCC1	REAL250004967210	1	39	0.0	-52.69	325.26	0.30	-52.39
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967211	0	41	0.0	-76.10	347.86	0.81	-75.29
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967213	0	35	0.0	-57.71	305.10	0.32	-57.39
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004967214	0	37	0.0	-44.39	315.56	1.30	-43.09
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967215	1	39	0.0	-49.68	327.35	0.78	-48.90
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967216	0	35	0.0	-44.91	300.51	-0.74	-45.65
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967217	1	41	0.0	-49.27	338.05	0.55	-48.72
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC[NH2+]C1	REAL250004967218	0	36	0.0	-57.21	305.58	0.46	-56.75
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967219	0	39	0.0	-43.47	336.90	2.17	-41.30
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967220	0	39	0.0	-54.23	336.77	1.88	-52.35
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967221	0	38	0.0	-41.67	322.40	1.13	-40.54
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967222	0	41	0.0	-54.35	343.95	1.70	-52.65
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967223	0	36	0.0	-41.60	315.21	1.32	-40.28
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967224	1	32	0.0	-47.83	282.54	-1.51	-49.34
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@H]1CCCC[NH2+]1	REAL250004967225	0	39	0.0	-42.41	324.44	1.50	-40.91
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967226	0	35	0.0	-44.04	300.43	0.29	-43.75
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967227	1	38	0.0	-47.38	316.58	-0.16	-47.54
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1CCC[NH2+]1	REAL250004967228	0	36	0.0	-43.83	305.53	0.66	-43.17
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1CCCC[NH2+]1	REAL250004967229	0	39	0.0	-42.32	324.41	1.50	-40.82
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967230	1	32	0.0	-47.94	282.92	-1.58	-49.52
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967231	1	38	0.0	-46.60	317.49	0.17	-46.43
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967232	1	41	0.0	-46.71	335.50	0.81	-45.90
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004967233	0	37	0.0	-72.76	318.35	1.28	-71.48
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967234	0	39	0.0	-42.20	325.74	1.47	-40.73
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1C[NH2+]CCO1	REAL250004967235	0	37	0.0	-65.84	316.51	-0.07	-65.91
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967236	0	35	0.0	-43.59	305.23	0.61	-42.98
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967237	0	36	0.0	-68.62	309.67	-0.35	-68.97
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967238	1	38	0.0	-47.12	322.87	-0.01	-47.13
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967239	0	35	0.0	-44.05	300.43	0.29	-43.76
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967240	1	41	0.0	-47.06	344.37	0.77	-46.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967241	0	35	0.0	-63.51	300.75	-0.88	-64.39
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC[NH2+]C1	REAL250004967242	0	39	0.0	-58.40	324.99	0.95	-57.45
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967243	0	35	0.0	-44.90	300.51	-0.74	-45.64
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967244	0	35	0.0	-45.45	300.51	-0.74	-46.19
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967245	0	41	0.0	-44.35	335.62	0.58	-43.77
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCC1	REAL250004967246	1	36	0.0	-51.81	307.10	-0.23	-52.04
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCC[NH2+]1	REAL250004967248	0	39	0.0	-47.60	324.88	1.22	-46.38
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967250	0	36	0.0	-64.75	317.16	-1.21	-65.96
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967251	0	41	0.0	-64.89	339.22	0.41	-64.48
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967252	0	38	0.0	-67.07	322.83	-0.03	-67.10
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967253	0	38	0.0	-43.06	315.78	-0.16	-43.22
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967254	1	35	0.0	-46.67	301.38	-0.77	-47.44
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967255	0	39	0.0	-43.36	326.26	1.01	-42.35
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967257	0	41	0.0	-71.20	329.80	0.37	-70.83
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C[NH2+]C1	REAL250004967258	0	36	0.0	-56.97	308.12	0.16	-56.81
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967259	0	36	0.0	-64.84	315.69	-1.48	-66.32
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967260	0	34	0.0	-45.53	310.98	1.11	-44.42
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967261	0	41	0.0	-42.89	344.51	2.05	-40.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCC1	REAL250004967262	0	39	0.0	-49.35	322.98	1.49	-47.86
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967263	0	38	0.0	-42.26	322.11	1.13	-41.13
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967264	0	41	0.0	-41.88	343.61	1.89	-39.99
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967265	0	39	0.0	-40.36	333.86	1.84	-38.52
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967266	0	39	0.0	-66.91	325.86	1.24	-65.67
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1C[NH2+]CCO1	REAL250004967267	0	37	0.0	-65.83	316.51	-0.07	-65.90
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCC1	REAL250004967268	0	39	0.0	-46.49	325.33	0.37	-46.12
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967269	1	39	0.0	-45.84	334.48	0.73	-45.11
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@H]1C[NH2+]CCO1	REAL250004967270	0	37	0.0	-65.29	316.52	-0.07	-65.36
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CCC1	REAL250004967271	1	39	0.0	-47.47	329.26	0.56	-46.91
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967272	0	38	0.0	-58.50	322.49	1.00	-57.50
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967273	0	38	0.0	-43.52	319.28	0.97	-42.55
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967274	0	36	0.0	-68.06	309.75	-0.35	-68.41
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967275	0	38	0.0	-64.65	317.04	-0.24	-64.89
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967276	0	41	0.0	-68.80	348.10	1.90	-66.90
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967277	0	39	0.0	-45.69	321.36	1.31	-44.38
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967278	0	37	0.0	-42.38	312.62	-2.17	-44.55
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967279	1	36	0.0	-49.78	308.93	-0.04	-49.82
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967280	0	38	0.0	-70.21	322.03	-0.25	-70.46
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967281	0	35	0.0	-44.08	300.43	0.28	-43.80
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC1	REAL250004967282	0	36	0.0	-50.50	311.70	1.03	-49.47
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967283	1	41	0.0	-47.03	344.37	0.77	-46.26
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967285	0	39	0.0	-69.55	326.12	0.23	-69.32
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1=CC[NH2+]C1	REAL250004967286	0	34	0.0	-67.79	300.57	0.38	-67.41
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1=CCC[NH2+]C1	REAL250004967287	0	37	0.0	-66.88	315.75	1.28	-65.60
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967288	1	36	0.0	-46.68	314.61	-0.24	-46.92
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@H]1CCC[NH2+]C1	REAL250004967291	0	39	0.0	-62.87	324.32	1.21	-61.66
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967292	0	39	0.0	-43.37	326.26	1.01	-42.36
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967293	0	39	0.0	-42.95	326.78	0.99	-41.96
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967294	1	41	0.0	-49.14	331.04	0.40	-48.74
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967295	0	39	0.0	-68.76	333.79	0.45	-68.31
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967296	0	39	0.0	-72.51	330.50	0.36	-72.15
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCC1	REAL250004967297	0	39	0.0	-54.25	325.68	0.18	-54.07
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967298	0	41	0.0	-65.93	341.28	0.78	-65.15
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC1	REAL250004967299	0	39	0.0	-65.81	331.76	0.68	-65.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967300	0	38	0.0	-55.32	326.78	1.17	-54.15
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC=CC1	REAL250004967301	1	37	0.0	-50.99	317.33	0.23	-50.76
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967302	0	35	0.0	-69.05	311.33	-0.72	-69.77
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967303	0	39	0.0	-54.86	339.58	1.72	-53.14
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967305	0	39	0.0	-63.27	327.23	0.16	-63.11
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC3=CC=CC=N3)C[C@@H]12	REAL250004967306	0	37	0.0	-69.79	322.00	0.37	-69.42
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967310	0	41	0.0	-44.36	335.61	0.58	-43.78
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967311	0	41	0.0	-43.82	335.62	0.58	-43.24
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967313	0	38	0.0	-44.00	318.96	0.07	-43.93
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967314	0	38	0.0	-44.53	318.96	0.06	-44.47
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967315	0	39	0.0	-56.30	325.90	0.22	-56.08
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967317	1	38	0.0	-47.11	322.88	-0.01	-47.12
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967318	0	39	0.0	-48.49	326.68	0.68	-47.81
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967319	0	33	0.0	-65.23	293.71	-0.80	-66.03
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC([NH3+])C1	REAL250004967320	0	39	0.0	-68.66	328.93	0.17	-68.49
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC3=CC=CC=N3)C[C@H]12	REAL250004967321	0	37	0.0	-78.35	320.72	0.40	-77.95
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1C=CC[NH2+]C1	REAL250004967322	0	37	0.0	-60.57	315.93	1.08	-59.49
CC1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C[NH2+]1	REAL250004967323	0	39	0.0	-55.92	326.61	1.16	-54.76
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967324	0	36	0.0	-67.54	312.19	-1.64	-69.18
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CC1	REAL250004967325	0	34	0.0	-49.84	306.53	-1.81	-51.65
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967326	0	36	0.0	-41.87	307.19	-1.61	-43.48
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967327	0	34	0.0	-57.51	303.41	-1.65	-59.16
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CCC[NH2+]1	REAL250004967328	0	34	0.0	-42.37	299.17	-0.87	-43.24
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967329	0	33	0.0	-65.67	298.51	-2.29	-67.96
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967330	1	30	0.0	-46.54	276.19	-3.05	-49.59
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967331	1	36	0.0	-45.45	309.83	-1.70	-47.15
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967332	0	36	0.0	-70.59	320.01	-1.50	-72.09
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967333	1	33	0.0	-45.50	295.02	-2.30	-47.80
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967335	0	30	0.0	-43.86	277.20	-1.76	-45.62
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967337	0	33	0.0	-55.43	298.75	-1.21	-56.64
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967338	0	33	0.0	-43.50	294.16	-2.23	-45.73
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CC[NH2+]C1	REAL250004967339	0	34	0.0	-57.58	300.23	-1.09	-58.67
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967340	0	36	0.0	-40.37	316.05	-0.39	-40.76
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967341	0	34	0.0	-40.24	308.87	-0.20	-40.44
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967342	1	30	0.0	-46.49	276.17	-3.05	-49.54
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967343	0	33	0.0	-42.66	294.08	-1.25	-43.91
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967344	1	36	0.0	-45.95	310.22	-1.69	-47.64
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)[C@@H]1CCC[NH2+]1	REAL250004967345	0	34	0.0	-43.44	300.35	-0.93	-44.37
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967346	1	30	0.0	-46.41	276.18	-3.05	-49.46
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967347	1	36	0.0	-45.80	311.14	-1.38	-47.18
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967348	0	33	0.0	-42.39	298.88	-0.91	-43.30
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)C1	REAL250004967349	0	34	0.0	-65.06	303.32	-1.88	-66.94
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967350	1	36	0.0	-45.28	316.52	-1.54	-46.82
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967351	0	33	0.0	-42.53	294.08	-1.26	-43.79
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967352	0	33	0.0	-61.25	294.40	-2.40	-63.65
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967353	0	33	0.0	-43.46	294.16	-2.23	-45.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967354	0	33	0.0	-44.24	294.16	-2.23	-46.47
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CCC1	REAL250004967355	1	34	0.0	-49.79	300.71	-1.73	-51.52
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967356	0	34	0.0	-62.04	310.81	-2.61	-64.65
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967357	0	36	0.0	-64.55	316.48	-1.56	-66.11
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967358	0	36	0.0	-59.47	309.07	-1.91	-61.38
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967359	1	33	0.0	-45.04	295.02	-2.30	-47.34
CC1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)C[NH2+]C1	REAL250004967361	0	34	0.0	-54.34	301.76	-1.35	-55.69
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967362	0	34	0.0	-63.69	307.12	-2.81	-66.50
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967363	0	32	0.0	-44.13	304.63	-0.41	-44.54
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967364	0	36	0.0	-40.84	315.76	-0.42	-41.26
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967365	0	36	0.0	-56.14	316.14	-0.53	-56.67
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967366	0	36	0.0	-41.44	311.32	-0.45	-41.89
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)C1	REAL250004967367	0	34	0.0	-64.76	302.75	-1.91	-66.67
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967368	0	36	0.0	-62.28	310.69	-1.78	-64.06
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CC1	REAL250004967369	1	34	0.0	-45.32	305.72	-1.42	-46.74
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967370	0	36	0.0	-67.22	315.68	-1.78	-69.00
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967371	0	33	0.0	-42.64	294.08	-1.25	-43.89
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CC1	REAL250004967372	0	34	0.0	-48.49	306.99	-0.77	-49.26
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1=CC[NH2+]C1	REAL250004967373	0	32	0.0	-64.59	294.21	-1.17	-65.76
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967374	1	34	0.0	-42.66	309.34	-1.78	-44.44
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967377	0	36	0.0	-53.10	320.43	-0.36	-53.46
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967378	0	33	0.0	-66.54	304.98	-2.25	-68.79
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967384	0	36	0.0	-42.52	312.61	-1.43	-43.95
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967385	0	36	0.0	-43.26	312.61	-1.43	-44.69
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967387	1	36	0.0	-45.86	316.52	-1.54	-47.40
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967388	0	31	0.0	-63.01	287.37	-2.33	-65.34
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967389	0	42	0.0	-67.67	326.24	-0.53	-68.20
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967391	1	42	0.0	-45.11	322.37	-0.52	-45.63
C[NH2+]CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967393	0	39	0.0	-44.39	304.93	0.00	-44.39
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967395	0	42	0.0	-57.10	326.49	0.55	-56.55
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967396	0	42	0.0	-44.50	321.90	-0.47	-44.97
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967398	0	42	0.0	-42.60	321.42	0.53	-42.07
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967400	0	42	0.0	-42.95	326.61	0.86	-42.09
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967401	0	42	0.0	-43.35	321.82	0.51	-42.84
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967402	0	42	0.0	-62.95	322.14	-0.64	-63.59
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967403	0	42	0.0	-44.47	321.94	-0.46	-44.93
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967404	0	42	0.0	-44.51	321.94	-0.46	-44.97
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967405	1	42	0.0	-45.12	322.36	-0.52	-45.64
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967406	0	41	0.0	-44.89	332.36	1.35	-43.54
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967407	0	42	0.0	-42.65	321.42	0.52	-42.13
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1=CC[NH2+]C1	REAL250004967408	0	41	0.0	-67.17	321.96	0.60	-66.57
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967412	0	40	0.0	-63.99	314.91	-0.56	-64.55
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967413	1	43	0.0	-48.49	341.28	-0.17	-48.66
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967414	1	43	0.0	-50.63	340.33	0.10	-50.53
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967415	0	43	0.0	-46.70	341.73	0.18	-46.52
CC1CCC(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)O1	REAL250004967416	0	41	0.0	-44.80	327.00	0.81	-43.99
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967417	0	43	0.0	-46.10	341.73	0.18	-45.92
CC1CCC(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)O1	REAL250004967418	0	39	0.0	-54.15	317.25	0.30	-53.85
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967419	1	41	0.0	-49.95	337.24	-0.26	-50.21
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)O1	REAL250004967420	0	41	0.0	-58.67	326.69	0.51	-58.16
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967421	0	40	0.0	-72.98	320.09	-0.96	-73.94
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)O1	REAL250004967422	0	38	0.0	-53.32	314.25	-0.93	-54.25
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967423	0	40	0.0	-66.10	315.37	-1.22	-67.32
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)O1	REAL250004967424	0	39	0.0	-85.74	321.93	-0.37	-86.11
CC1CCC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)O1	REAL250004967425	0	41	0.0	-50.43	328.91	0.08	-50.35
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)C1	REAL250004967426	0	41	0.0	-64.98	331.99	0.76	-64.22
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967427	0	41	0.0	-73.90	332.63	-1.61	-75.51
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)O1	REAL250004967428	0	41	0.0	-66.02	332.75	-0.15	-66.17
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)O1	REAL250004967429	0	41	0.0	-76.65	332.17	-0.22	-76.87
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])O1	REAL250004967430	0	41	0.0	-44.65	323.28	-0.38	-45.03
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])O1	REAL250004967431	0	38	0.0	-61.94	311.07	-0.80	-62.74
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)O1	REAL250004967432	0	39	0.0	-48.59	312.84	0.35	-48.24
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])O1	REAL250004967433	0	39	0.0	-52.46	314.41	-1.26	-53.72
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)O1	REAL250004967434	0	39	0.0	-46.43	311.37	0.44	-45.99
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)O1	REAL250004967435	0	38	0.0	-46.40	306.77	0.00	-46.40
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)O1	REAL250004967436	0	41	0.0	-71.23	325.70	0.58	-70.65
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])O1	REAL250004967439	0	37	0.0	-70.91	306.42	-1.58	-72.49
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)O1	REAL250004967440	0	41	0.0	-66.91	325.59	0.57	-66.34
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967441	1	34	0.0	-50.06	284.48	-2.40	-52.46
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967442	1	40	0.0	-48.61	319.04	-0.64	-49.25
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967443	1	43	0.0	-48.39	341.58	-0.33	-48.72
CC1CCC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])O1	REAL250004967444	0	40	0.0	-76.53	327.92	-0.79	-77.32
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967446	1	37	0.0	-49.06	302.63	-1.42	-50.48
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967449	0	34	0.0	-47.20	285.10	-1.05	-48.25
CC1CCC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)O1	REAL250004967451	1	41	0.0	-56.25	325.73	-0.30	-56.55
CC1CCC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])O1	REAL250004967452	0	43	0.0	-78.53	349.41	-0.01	-78.54
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967454	0	37	0.0	-60.14	306.66	-0.50	-60.64
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)O1	REAL250004967455	0	39	0.0	-46.54	318.01	0.35	-46.19
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)O1	REAL250004967456	1	41	0.0	-53.51	328.62	0.13	-53.38
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967457	0	37	0.0	-46.47	302.07	-1.55	-48.02
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967458	1	43	0.0	-52.58	339.61	-0.26	-52.84
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)O1	REAL250004967459	0	38	0.0	-62.45	307.36	-0.16	-62.61
CC1CCC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])O1	REAL250004967460	0	38	0.0	-70.47	322.33	-4.51	-74.98
CC1CCC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)O1	REAL250004967461	0	41	0.0	-45.75	338.46	1.36	-44.39
CC1CCC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)O1	REAL250004967462	0	41	0.0	-56.75	338.33	1.07	-55.68
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967463	0	40	0.0	-43.87	323.95	0.32	-43.55
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967464	0	43	0.0	-56.86	345.51	0.89	-55.97
CC1CCC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)O1	REAL250004967465	0	38	0.0	-44.26	316.48	0.67	-43.59
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967466	1	34	0.0	-50.26	283.80	-2.16	-52.42
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)O1	REAL250004967467	0	41	0.0	-44.72	325.70	0.85	-43.87
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967468	0	37	0.0	-46.56	301.70	-0.36	-46.92
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967469	1	40	0.0	-49.01	318.74	-0.48	-49.49
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)O1	REAL250004967470	0	38	0.0	-47.63	307.96	-0.03	-47.66
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)O1	REAL250004967471	0	41	0.0	-44.32	326.21	0.67	-43.65
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967472	1	34	0.0	-50.65	284.19	-2.23	-52.88
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967473	1	40	0.0	-49.30	318.74	-0.49	-49.79
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967474	1	43	0.0	-49.52	336.76	0.15	-49.37
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)O1	REAL250004967475	0	39	0.0	-76.16	319.76	0.53	-75.63
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)O1	REAL250004967476	0	41	0.0	-44.81	327.01	0.82	-43.99
CC1CCC(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)O1	REAL250004967477	0	39	0.0	-69.39	317.78	-0.72	-70.11
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967478	0	37	0.0	-45.74	306.78	-0.20	-45.94
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)O1	REAL250004967479	0	38	0.0	-70.59	311.53	-1.19	-71.78
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967480	1	40	0.0	-49.11	324.43	-0.82	-49.93
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)O1	REAL250004967481	1	36	0.0	-45.35	308.57	-0.16	-45.51
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967482	1	41	0.0	-51.44	336.60	-2.52	-53.96
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967483	0	37	0.0	-46.13	301.99	-0.52	-46.65
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967484	1	43	0.0	-49.12	345.92	-0.04	-49.16
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967485	0	37	0.0	-65.87	302.31	-1.69	-67.56
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)O1	REAL250004967486	0	41	0.0	-60.88	326.25	0.30	-60.58
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967487	0	37	0.0	-47.03	302.07	-1.55	-48.58
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967488	0	37	0.0	-46.92	301.78	-1.39	-48.31
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967489	0	43	0.0	-44.16	334.26	-0.12	-44.28
CC1CCC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)O1	REAL250004967491	1	38	0.0	-57.32	307.84	-0.90	-58.22
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)O1	REAL250004967493	0	41	0.0	-51.30	326.14	0.58	-50.72
CC1CCC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])O1	REAL250004967495	0	38	0.0	-66.84	318.72	-2.02	-68.86
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])O1	REAL250004967496	0	43	0.0	-68.10	340.78	-0.40	-68.50
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967497	0	40	0.0	-69.92	324.39	-0.84	-70.76
CC1CCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])O1	REAL250004967498	0	40	0.0	-43.94	317.34	-0.96	-44.90
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)O1	REAL250004967499	0	38	0.0	-61.70	313.63	-0.16	-61.86
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967500	1	37	0.0	-48.76	302.64	-1.43	-50.19
CC1CCC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)O1	REAL250004967501	0	41	0.0	-44.91	327.53	0.36	-44.55
CC1CCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])O1	REAL250004967503	0	43	0.0	-73.75	331.36	-0.46	-74.21
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)O1	REAL250004967504	0	38	0.0	-54.43	310.08	-0.51	-54.94
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967505	0	38	0.0	-68.61	316.95	-2.13	-70.74
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967506	0	36	0.0	-47.89	312.53	0.30	-47.59
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967507	0	43	0.0	-45.17	346.07	1.24	-43.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CCC1	REAL250004967508	0	41	0.0	-53.66	324.31	0.81	-52.85
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967509	0	40	0.0	-44.53	323.67	0.32	-44.21
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967510	0	43	0.0	-44.12	345.17	1.08	-43.04
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967511	0	41	0.0	-42.86	333.37	1.20	-41.66
CC1CCC(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)O1	REAL250004967512	0	41	0.0	-69.30	327.62	0.41	-68.89
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)O1	REAL250004967513	0	39	0.0	-69.48	318.31	-0.91	-70.39
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)O1	REAL250004967515	0	41	0.0	-47.67	325.37	-0.35	-48.02
CC1CCC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)O1	REAL250004967516	1	41	0.0	-49.23	334.07	0.13	-49.10
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)O1	REAL250004967517	0	39	0.0	-70.20	317.83	-0.69	-70.89
CC1CCC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)O1	REAL250004967518	1	41	0.0	-50.31	330.52	-0.09	-50.40
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967519	0	40	0.0	-61.00	324.05	0.19	-60.81
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967520	0	40	0.0	-45.03	319.23	0.24	-44.79
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)O1	REAL250004967521	0	38	0.0	-69.67	310.36	-1.03	-70.70
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])O1	REAL250004967522	0	40	0.0	-67.09	318.60	-1.06	-68.15
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967524	0	43	0.0	-71.33	349.65	1.09	-70.24
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)O1	REAL250004967525	1	36	0.0	-45.54	308.59	-0.12	-45.66
CC1CCC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)O1	REAL250004967526	0	41	0.0	-48.38	322.63	0.64	-47.74
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])O1	REAL250004967528	0	39	0.0	-44.82	314.34	-2.96	-47.78
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967529	0	41	0.0	-44.93	334.68	-2.26	-47.19
CC1CCC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)O1	REAL250004967530	1	38	0.0	-49.11	313.32	-0.53	-49.64
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967531	0	40	0.0	-72.62	323.59	-1.06	-73.68
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967532	0	37	0.0	-46.53	301.69	-0.36	-46.89
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CC1	REAL250004967533	0	38	0.0	-54.64	312.29	0.56	-54.08
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967534	1	43	0.0	-49.15	345.64	0.12	-49.03
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004967537	0	41	0.0	-72.37	327.89	-0.55	-72.92
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)O1	REAL250004967538	0	36	0.0	-71.92	301.85	-0.29	-72.21
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)O1	REAL250004967539	0	39	0.0	-71.50	317.02	0.62	-70.88
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967540	1	38	0.0	-46.51	317.24	-1.07	-47.58
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)O1	REAL250004967543	0	41	0.0	-62.26	326.22	0.35	-61.91
CC1CCC(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])O1	REAL250004967544	0	38	0.0	-79.58	329.45	-1.00	-80.58
CC1CCC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)O1	REAL250004967545	0	41	0.0	-45.20	331.72	0.15	-45.05
CC1CCC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)O1	REAL250004967546	0	41	0.0	-45.69	331.71	0.15	-45.54
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967547	1	43	0.0	-53.24	332.32	-0.44	-53.68
CC1CCC(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])O1	REAL250004967548	0	41	0.0	-72.40	339.67	-2.18	-74.58
CC1CCC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])O1	REAL250004967549	0	41	0.0	-72.18	335.35	-0.36	-72.54
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)O1	REAL250004967550	0	41	0.0	-74.74	331.76	-0.29	-75.03
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)O1	REAL250004967551	0	41	0.0	-59.13	326.41	-0.43	-59.56
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967552	0	43	0.0	-68.79	342.84	-0.03	-68.82
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)O1	REAL250004967553	0	41	0.0	-69.65	333.03	0.03	-69.62
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967554	0	40	0.0	-57.79	328.34	0.35	-57.44
CC1CCC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)O1	REAL250004967556	1	39	0.0	-55.63	318.58	-0.42	-56.05
CC1CCC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])O1	REAL250004967557	0	37	0.0	-71.01	312.89	-1.53	-72.54
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967558	0	41	0.0	-57.25	341.14	0.91	-56.34
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])O1	REAL250004967560	0	41	0.0	-66.27	328.81	-0.47	-66.74
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)O1	REAL250004967561	0	39	0.0	-73.85	323.27	-0.25	-74.10
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967565	0	43	0.0	-45.90	336.88	-0.07	-45.97
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967566	0	43	0.0	-45.12	334.38	0.02	-45.10
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967568	0	40	0.0	-46.57	320.23	-0.58	-47.15
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967569	0	40	0.0	-46.03	320.23	-0.59	-46.62
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])O1	REAL250004967570	0	41	0.0	-58.86	327.64	-0.56	-59.42
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967573	1	40	0.0	-49.21	324.13	-0.66	-49.87
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967574	0	40	0.0	-74.09	328.76	-1.01	-75.10
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)O1	REAL250004967575	0	41	0.0	-49.33	327.87	-0.38	-49.71
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])O1	REAL250004967576	0	35	0.0	-68.62	295.03	-1.42	-70.04
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)O1	REAL250004967577	0	41	0.0	-70.96	330.19	-0.48	-71.44
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)O1	REAL250004967578	0	39	0.0	-82.38	322.03	-0.20	-82.58
CC1CCC(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)O1	REAL250004967579	0	39	0.0	-63.31	317.22	0.42	-62.89
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)C[NH2+]1	REAL250004967580	0	41	0.0	-63.20	328.16	0.49	-62.71
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967581	0	44	0.0	-55.76	335.87	0.01	-55.75
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967582	1	38	0.0	-47.67	303.77	-1.16	-48.83
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967583	1	38	0.0	-45.66	304.42	-1.41	-47.07
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967584	0	38	0.0	-43.64	304.85	-1.01	-44.65
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967585	0	36	0.0	-42.08	290.40	-0.44	-42.52
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967586	0	38	0.0	-43.68	304.85	-1.01	-44.69
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)N3CCCC3)CC12	REAL250004967587	0	40	0.0	-75.18	310.84	-0.36	-75.54
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967588	0	39	0.0	-39.65	306.79	0.37	-39.28
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)[C@H]2C[C@H]21	REAL250004967589	0	37	0.0	-73.57	301.26	-0.93	-74.50
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004967590	0	39	0.0	-48.07	303.83	0.18	-47.89
O=C([N-]S(=O)(=O)N1CCCC1)C12CCC1CC[NH2+]2	REAL250004967591	0	37	0.0	-48.49	294.78	-0.19	-48.68
O=C([N-]S(=O)(=O)N1CCCC1)C12CC(C1)C[NH2+]2	REAL250004967593	0	34	0.0	-49.10	280.63	-0.98	-50.08
O=C([N-]S(=O)(=O)N1CCCC1)C12CCC(C[NH2+]1)C2	REAL250004967594	0	37	0.0	-44.76	295.91	-0.32	-45.08
O=C([N-]S(=O)(=O)N1CCCC1)C12CC1C[NH2+]CCC2	REAL250004967595	0	40	0.0	-70.87	313.74	0.51	-70.36
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967596	1	36	0.0	-47.08	300.08	-1.33	-48.41
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967597	0	41	0.0	-43.73	326.36	-0.23	-43.96
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004967598	0	33	0.0	-82.94	298.38	-1.27	-84.21
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967599	0	41	0.0	-43.76	326.35	-0.23	-43.99
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967600	0	39	0.0	-60.60	312.94	0.32	-60.28
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967601	0	37	0.0	-41.76	306.41	0.12	-41.64
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967602	0	36	0.0	-54.82	289.93	-0.75	-55.57
O=C([N-]S(=O)(=O)N1CCCC1)C1=CCC[NH2+]CC1	REAL250004967603	0	37	0.0	-73.94	295.06	0.18	-73.76
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967604	0	41	0.0	-51.31	313.11	-1.27	-52.58
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967605	0	42	0.0	-43.45	313.75	-0.50	-43.95
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967606	0	39	0.0	-60.53	306.45	-0.50	-61.03
COCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]C1	REAL250004967608	0	40	0.0	-60.78	320.18	-1.34	-62.12
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967609	1	39	0.0	-57.91	329.62	-0.59	-58.50
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967610	0	34	0.0	-80.28	285.08	-1.62	-81.90
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967612	0	36	0.0	-47.24	292.43	-1.19	-48.43
CC(C)C(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)[NH3+]	REAL250004967613	0	41	0.0	-51.67	312.60	-0.44	-52.11
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967614	0	44	0.0	-41.65	322.72	-0.32	-41.97
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967615	1	36	0.0	-52.55	308.12	-1.37	-53.92
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967616	0	39	0.0	-69.67	305.46	-0.98	-70.65
O=C([N-]S(=O)(=O)N1CCCC1)C1CC12CCC[NH2+]C2	REAL250004967617	0	40	0.0	-49.49	318.45	0.68	-48.81
CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]1	REAL250004967618	0	39	0.0	-46.80	304.16	0.06	-46.74
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967619	0	36	0.0	-61.94	295.57	-0.42	-62.36
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CO1	REAL250004967620	0	33	0.0	-78.40	290.01	-2.27	-80.67
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967622	0	39	0.0	-76.66	335.46	-0.48	-77.14
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967623	0	36	0.0	-59.16	294.04	-2.57	-61.73
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967624	0	36	0.0	-58.44	296.01	-1.40	-59.84
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)N3CCCC3)(C1)C2	REAL250004967625	0	37	0.0	-84.32	306.17	-0.91	-85.23
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC2(CCC2)C1	REAL250004967626	1	40	0.0	-49.04	318.15	-0.21	-49.25
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967627	0	38	0.0	-82.22	317.62	0.74	-81.48
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967628	0	44	0.0	-50.63	331.64	-0.49	-51.12
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967629	0	39	0.0	-58.62	306.71	0.03	-58.59
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967630	0	36	0.0	-72.35	295.23	-1.45	-73.80
O=C([N-]S(=O)(=O)N1CCCC1)C(F)C1CC[NH2+]C1	REAL250004967631	0	36	0.0	-63.70	295.18	-0.67	-64.37
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967632	0	37	0.0	-61.19	301.59	-3.25	-64.44
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967634	0	36	0.0	-40.57	285.92	-1.41	-41.98
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967635	0	39	0.0	-69.77	309.45	-1.00	-70.77
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967636	0	39	0.0	-48.66	298.59	-0.94	-49.60
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967637	0	39	0.0	-59.79	302.93	-1.19	-60.98
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967638	0	42	0.0	-46.92	315.72	-0.51	-47.43
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967639	0	39	0.0	-69.95	310.31	-0.89	-70.84
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]1	REAL250004967640	0	39	0.0	-64.74	310.37	0.04	-64.70
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2C=CC1[NH2+]C2	REAL250004967642	0	38	0.0	-38.34	298.28	0.42	-37.92
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC(C2CC2)[NH2+]1	REAL250004967643	0	40	0.0	-40.53	322.31	0.94	-39.59
O=C([N-]S(=O)(=O)N1CCCC1)C1[NH2+]CC12CCCC2	REAL250004967644	0	40	0.0	-49.16	315.73	-0.03	-49.19
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967645	0	40	0.0	-47.80	322.12	-1.56	-49.36
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967646	0	37	0.0	-63.95	296.63	-1.92	-65.87
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004967647	0	34	0.0	-44.79	279.40	-0.46	-45.25
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967648	0	40	0.0	-72.99	323.67	0.71	-72.28
O=C([N-]S(=O)(=O)N1CCCC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004967649	0	38	0.0	-58.48	304.42	-2.12	-60.60
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCOC1	REAL250004967650	0	40	0.0	-56.83	307.93	-1.91	-58.74
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967651	0	34	0.0	-46.63	277.53	-2.20	-48.83
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC(C[NH3+])=C1	REAL250004967653	0	36	0.0	-81.41	307.59	-1.58	-82.99
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967654	0	36	0.0	-47.77	301.85	-2.15	-49.92
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967655	0	39	0.0	-54.60	323.40	0.81	-53.79
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)N1CCCC1	REAL250004967656	0	40	0.0	-60.04	320.85	0.60	-59.44
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=CO1	REAL250004967657	1	32	0.0	-58.48	280.61	-5.79	-64.27
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1(F)F	REAL250004967658	0	33	0.0	-60.62	285.60	-1.89	-62.51
O=C([N-]S(=O)(=O)N1CCCC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004967659	0	40	0.0	-59.36	310.58	0.28	-59.08
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967660	0	40	0.0	-55.29	324.57	0.58	-54.71
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967661	0	42	0.0	-70.37	317.51	-0.07	-70.44
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004967662	0	34	0.0	-42.24	273.33	-0.70	-42.94
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967663	0	39	0.0	-55.90	310.57	-0.07	-55.97
O=C([N-]S(=O)(=O)N1CCCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004967664	0	37	0.0	-36.97	286.37	0.58	-36.39
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004967665	0	37	0.0	-60.65	289.10	-0.52	-61.17
O=C([N-]S(=O)(=O)N1CCCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004967666	0	37	0.0	-47.54	295.70	0.17	-47.37
O=C([N-]S(=O)(=O)N1CCCC1)C1CC[NH2+]CC1	REAL250004967667	0	36	0.0	-67.08	289.38	-0.67	-67.75
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004967670	0	36	0.0	-87.91	306.76	-0.35	-88.26
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC[NH2+]C1	REAL250004967671	0	36	0.0	-61.68	288.71	-0.66	-62.34
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967673	1	38	0.0	-47.49	303.43	-1.14	-48.63
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967676	0	41	0.0	-43.72	321.03	0.64	-43.08
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967678	0	41	0.0	-76.63	333.75	-0.29	-76.92
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004967680	1	36	0.0	-51.97	289.65	-1.58	-53.55
[NH3+]C(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004967681	0	39	0.0	-42.44	321.50	0.47	-41.97
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967682	0	36	0.0	-78.42	306.77	-0.36	-78.78
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967683	0	38	0.0	-74.45	312.25	-1.07	-75.52
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967688	0	39	0.0	-65.15	306.51	0.10	-65.05
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004967689	0	34	0.0	-40.27	279.87	-0.52	-40.79
CC([NH3+])(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004967691	1	36	0.0	-48.52	291.76	-1.10	-49.62
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967692	1	38	0.0	-48.05	302.72	-1.29	-49.34
O=C([N-]S(=O)(=O)N1CCCC1)C1CC12CC[NH2+]CC2	REAL250004967693	0	40	0.0	-67.29	318.61	0.60	-66.69
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967694	0	33	0.0	-67.09	285.17	-5.58	-72.67
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967695	0	38	0.0	-64.65	302.25	-2.76	-67.41
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967696	0	36	0.0	-42.75	301.30	0.30	-42.45
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967697	0	39	0.0	-61.52	303.00	-1.16	-62.68
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967698	0	36	0.0	-53.39	301.17	0.00	-53.39
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967700	0	38	0.0	-53.44	308.35	-0.18	-53.62
COC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]CC1	REAL250004967701	0	40	0.0	-54.52	308.28	-1.84	-56.36
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1CCCC[NH2+]1	REAL250004967702	0	36	0.0	-41.88	289.83	-0.49	-42.37
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CCCC[NH2+]1	REAL250004967705	0	36	0.0	-41.92	289.30	-0.47	-42.39
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967707	1	38	0.0	-46.43	299.90	-1.09	-47.52
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004967708	0	34	0.0	-71.63	282.50	-0.60	-72.23
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967709	0	36	0.0	-41.05	290.38	-0.33	-41.38
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967710	0	42	0.0	-68.86	328.93	0.77	-68.09
O=C([N-]S(=O)(=O)N1CCCC1)C1C[NH2+]CCO1	REAL250004967711	0	34	0.0	-64.52	281.45	-1.86	-66.38
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967713	0	42	0.0	-72.07	329.48	0.76	-71.31
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967714	0	40	0.0	-70.91	323.08	-0.18	-71.09
O=C([N-]S(=O)(=O)N1CCCC1)C1CSC[NH2+]1	REAL250004967715	1	31	0.0	-40.16	269.76	-1.39	-41.55
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967717	1	38	0.0	-46.28	308.77	-1.11	-47.39
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967719	0	39	0.0	-52.07	306.44	0.07	-52.00
[NH3+]CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004967720	0	39	0.0	-60.35	322.79	0.08	-60.27
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]CC1	REAL250004967721	0	39	0.0	-55.95	302.57	-0.25	-56.20
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]C1	REAL250004967722	0	39	0.0	-46.22	302.52	-0.01	-46.23
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]C1	REAL250004967723	0	36	0.0	-51.97	289.93	-0.86	-52.83
CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]C1	REAL250004967724	0	39	0.0	-56.75	302.83	0.36	-56.39
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967726	0	39	0.0	-78.42	309.45	-0.99	-79.41
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967727	0	39	0.0	-61.48	302.93	-1.16	-62.64
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967728	0	38	0.0	-43.40	300.02	-1.26	-44.66
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]1	REAL250004967731	0	36	0.0	-45.67	288.27	-0.51	-46.18
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967732	0	37	0.0	-41.76	297.88	-2.03	-43.79
[NH3+]CCOCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967735	0	33	0.0	-63.29	281.56	-2.96	-66.25
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CS1	REAL250004967736	1	32	0.0	-81.57	293.02	-3.49	-85.06
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967737	0	38	0.0	-64.04	303.71	-1.44	-65.48
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967740	0	39	0.0	-45.28	328.09	-0.55	-45.83
C=CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]1	REAL250004967741	0	40	0.0	-48.29	318.93	0.67	-47.62
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCCC[NH2+]1	REAL250004967743	0	39	0.0	-40.26	301.39	-0.00	-40.26
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004967745	0	33	0.0	-81.02	289.70	-2.26	-83.28
O=C([N-]S(=O)(=O)N1CCCC1)C12CCC(CC1)[NH2+]2	REAL250004967746	0	37	0.0	-46.52	295.47	-0.46	-46.98
O=C([N-]S(=O)(=O)N1CCCC1)C1(F)CC[NH2+]C1	REAL250004967747	0	33	0.0	-58.81	276.69	-1.47	-60.28
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967748	0	38	0.0	-62.12	302.36	-3.09	-65.21
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004967749	0	40	0.0	-43.61	325.70	-0.91	-44.52
[NH3+]C(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004967750	0	36	0.0	-42.69	294.84	-1.04	-43.73
O=C([N-]S(=O)(=O)N1CCCC1)C1C[NH2+]CC12CC2	REAL250004967755	0	37	0.0	-61.41	300.80	-0.29	-61.70
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967757	0	38	0.0	-70.42	294.20	-1.42	-71.84
O=C([N-]S(=O)(=O)N1CCCC1)C1CC12CC[NH2+]C2	REAL250004967758	0	37	0.0	-59.77	302.80	-0.09	-59.86
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967759	0	33	0.0	-63.46	280.18	-3.23	-66.69
O=C([N-]S(=O)(=O)N1CCCC1)C1C[NH2+]CCC1(F)F	REAL250004967760	0	36	0.0	-71.71	298.47	-0.57	-72.28
O=C([N-]S(=O)(=O)N1CCCC1)C1([NH2+]C2CC2)CCC1	REAL250004967761	0	40	0.0	-47.03	322.79	1.00	-46.03
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004967762	0	34	0.0	-70.09	297.10	-3.15	-73.24
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967766	0	44	0.0	-40.89	336.13	1.06	-39.83
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967767	0	40	0.0	-56.09	322.59	-1.67	-57.76
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967768	1	41	0.0	-45.58	322.65	-0.73	-46.31
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967769	0	38	0.0	-42.17	308.91	0.18	-41.99
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004967771	0	36	0.0	-48.76	287.92	-0.41	-49.17
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967772	0	38	0.0	-41.17	308.02	0.00	-41.17
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967773	0	36	0.0	-39.58	298.26	-0.05	-39.63
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004967775	0	37	0.0	-70.67	300.79	-1.31	-71.98
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967776	0	39	0.0	-44.96	298.99	0.16	-44.80
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004967777	0	35	0.0	-86.59	306.32	-3.97	-90.56
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967778	0	36	0.0	-65.91	290.30	-0.61	-66.52
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[NH2+]CCO1	REAL250004967779	0	34	0.0	-64.50	281.42	-1.85	-66.35
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004967781	0	36	0.0	-46.13	289.72	-1.46	-47.59
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)C[NH2+]CCO1	REAL250004967782	0	37	0.0	-47.43	294.91	-2.19	-49.62
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967784	1	36	0.0	-45.12	298.88	-1.15	-46.27
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967785	0	39	0.0	-66.95	312.72	0.09	-66.86
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004967786	0	37	0.0	-82.97	309.85	0.93	-82.04
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967788	1	39	0.0	-46.06	321.58	-0.55	-46.61
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[NH2+]CCO1	REAL250004967789	0	34	0.0	-64.43	280.91	-1.83	-66.26
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967790	0	41	0.0	-42.04	313.42	-0.78	-42.82
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004967791	0	39	0.0	-54.91	303.61	-0.21	-55.12
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCC1	REAL250004967792	1	36	0.0	-49.63	288.14	-1.30	-50.93
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC[NH2+]1	REAL250004967795	0	39	0.0	-48.91	301.60	0.15	-48.76
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967797	0	36	0.0	-45.73	298.27	-0.24	-45.97
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC[NH2+]CC1	REAL250004967798	0	39	0.0	-69.54	299.65	0.10	-69.44
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967799	0	39	0.0	-46.63	303.16	-0.07	-46.70
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCC[NH2+]C1	REAL250004967800	0	39	0.0	-56.58	299.87	-0.12	-56.70
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=N1	REAL250004967801	0	35	0.0	-69.72	302.10	-2.20	-71.92
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967802	0	38	0.0	-67.50	312.50	0.02	-67.48
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004967803	0	39	0.0	-86.34	324.46	0.38	-85.96
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967807	1	41	0.0	-46.47	326.34	-0.59	-47.06
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967808	0	39	0.0	-63.28	310.87	-0.95	-64.23
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2CCC1[NH2+]C2	REAL250004967809	0	40	0.0	-40.85	306.07	0.49	-40.36
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967810	0	41	0.0	-42.00	313.41	-0.78	-42.78
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967811	0	42	0.0	-40.72	330.48	0.71	-40.01
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CSC[NH2+]1	REAL250004967812	1	31	0.0	-42.12	271.75	-1.42	-43.54
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967813	0	36	0.0	-44.26	290.65	-0.67	-44.93
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967815	1	39	0.0	-52.19	310.03	-0.93	-53.12
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967816	1	42	0.0	-51.85	318.56	-0.21	-52.06
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCOC1	REAL250004967818	1	37	0.0	-46.39	298.23	-3.20	-49.59
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967819	0	41	0.0	-43.31	318.02	-0.63	-43.94
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967820	0	42	0.0	-59.25	329.52	1.01	-58.24
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004967821	0	39	0.0	-90.21	328.28	0.44	-89.77
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967822	1	38	0.0	-56.18	321.23	-1.85	-58.03
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004967824	0	42	0.0	-64.79	328.56	-0.15	-64.94
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967826	0	34	0.0	-40.60	277.49	-4.03	-44.63
O=C([N-]S(=O)(=O)N1CCCC1)C1C2[NH2+]CCOC21	REAL250004967827	1	35	0.0	-59.32	288.76	-2.31	-61.63
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967828	0	36	0.0	-42.31	297.81	-3.45	-45.76
O=C([N-]S(=O)(=O)N1CCCC1)C1C2CCC[NH2+]C21	REAL250004967829	0	37	0.0	-58.87	297.08	0.05	-58.82
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967830	0	38	0.0	-45.39	316.51	-1.73	-47.12
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967831	1	39	0.0	-51.40	304.36	-0.94	-52.34
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967833	0	39	0.0	-60.54	305.77	-0.49	-61.03
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967834	0	35	0.0	-44.53	297.58	-3.71	-48.24
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967835	0	42	0.0	-62.46	314.39	0.14	-62.32
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967836	0	35	0.0	-77.47	301.79	-2.16	-79.63
[NH3+]CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCOC1	REAL250004967838	0	40	0.0	-53.78	315.13	-2.11	-55.89
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967839	0	42	0.0	-59.27	329.01	1.04	-58.23
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967840	1	42	0.0	-52.26	327.94	-0.49	-52.75
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)N3CCCC3)(C1)CO2	REAL250004967841	0	38	0.0	-75.39	313.91	-2.95	-78.34
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967843	0	42	0.0	-61.35	316.65	-0.44	-61.79
[NH3+]CC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CCC1	REAL250004967844	0	42	0.0	-56.50	327.38	0.00	-56.50
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004967845	0	36	0.0	-63.65	301.51	-0.64	-64.29
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967846	0	37	0.0	-75.88	302.09	-2.20	-78.08
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2C[NH2+]CCN2C=N1	REAL250004967847	0	37	0.0	-76.99	307.14	-0.07	-77.06
O=C([N-]S(=O)(=O)N1CCCC1)C1C[NH2+]CC12CCC2	REAL250004967849	0	40	0.0	-62.31	312.73	0.16	-62.15
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967850	0	39	0.0	-60.29	313.16	0.40	-59.89
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967851	1	38	0.0	-46.30	308.77	-1.11	-47.41
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCCC2)CCOC1	REAL250004967854	0	40	0.0	-70.19	317.86	-2.79	-72.98
C[C@@]1(CCC(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]1	REAL250004967855	0	42	0.0	-58.69	327.82	0.53	-58.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC(OC)C1	REAL250004967856	0	40	0.0	-52.71	321.39	-1.46	-54.17
CC1(C)CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)[NH2+]C1	REAL250004967858	0	42	0.0	-40.10	323.09	0.71	-39.39
O=C([N-]S(=O)(=O)N1CCCC1)C12COC(C[NH2+]1)C2	REAL250004967860	0	35	0.0	-46.29	287.71	-2.81	-49.10
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967861	0	36	0.0	-70.41	291.20	-1.64	-72.05
O=C([N-]S(=O)(=O)N1CCCC1)C1=CCC[NH2+]C1	REAL250004967863	0	34	0.0	-65.89	280.16	-0.60	-66.49
O=C([N-]S(=O)(=O)N1CCCC1)C1C[NH2+]CC2=CNN=C21	REAL250004967865	0	37	0.0	-68.01	306.65	-2.08	-70.09
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967866	0	40	0.0	-68.35	308.21	-0.75	-69.10
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1CCC[NH2+]C1	REAL250004967868	0	36	0.0	-61.70	288.71	-0.66	-62.36
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)SC=C1	REAL250004967869	0	33	0.0	-47.85	291.73	-1.35	-49.20
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967870	0	37	0.0	-69.97	306.82	-0.91	-70.88
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004967871	0	40	0.0	-64.97	319.62	0.62	-64.35
O=C([N-]S(=O)(=O)N1CCCC1)C12CC(C[NH2+]1)CCC2	REAL250004967872	0	40	0.0	-45.44	306.34	0.22	-45.22
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967873	0	40	0.0	-70.96	320.14	-0.74	-71.70
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CO1	REAL250004967874	0	33	0.0	-54.26	286.11	-2.33	-56.59
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004967875	0	40	0.0	-41.47	313.23	0.53	-40.94
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967876	0	39	0.0	-61.97	309.55	-0.07	-62.04
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967877	0	42	0.0	-73.27	320.65	-0.09	-73.36
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967878	0	40	0.0	-40.27	322.16	0.91	-39.36
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC(F)(F)C1	REAL250004967880	1	36	0.0	-51.27	306.92	-1.14	-52.41
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967882	1	40	0.0	-49.57	319.52	-2.68	-52.25
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967883	0	39	0.0	-45.04	298.98	0.16	-44.88
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CCSC1	REAL250004967884	0	37	0.0	-44.31	303.71	-1.00	-45.31
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967885	0	39	0.0	-61.94	309.55	-0.07	-62.01
[NH3+]CCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967886	0	33	0.0	-75.45	292.29	-2.07	-77.52
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004967887	0	36	0.0	-42.48	290.66	-0.83	-43.31
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004967888	0	36	0.0	-42.68	294.84	-1.04	-43.72
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967889	0	36	0.0	-42.42	296.88	-0.24	-42.66
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N2CCCC2)C[NH2+]C1	REAL250004967890	0	37	0.0	-61.25	303.50	-0.66	-61.91
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967891	0	42	0.0	-61.74	324.18	0.36	-61.38
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C[NH2+]1	REAL250004967892	0	39	0.0	-44.60	303.63	0.19	-44.41
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC=C1	REAL250004967893	0	33	0.0	-51.67	284.47	-2.39	-54.06
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)[NH2+]C1	REAL250004967894	0	39	0.0	-46.91	302.62	-0.06	-46.97
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967895	0	35	0.0	-53.31	301.98	-2.44	-55.75
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967896	1	38	0.0	-48.42	295.45	-1.47	-49.89
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(CCC2)C[NH2+]1	REAL250004967897	0	40	0.0	-42.80	318.10	0.50	-42.30
O=C([N-]S(=O)(=O)N1CCCC1)C1(CF)CC[NH2+]C1	REAL250004967898	0	36	0.0	-61.86	293.54	-0.55	-62.41
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)[NH2+]C1	REAL250004967899	0	39	0.0	-46.91	302.59	-0.06	-46.97
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC(C(F)F)C1	REAL250004967900	1	36	0.0	-48.76	303.44	-1.34	-50.10
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967901	0	36	0.0	-68.28	302.51	-3.25	-71.53
O=C([N-]S(=O)(=O)N1CCCC1)C1[NH2+]CCC12CC2	REAL250004967902	0	37	0.0	-44.81	298.68	0.19	-44.62
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2=CC[NH2+]CC2)CC1	REAL250004967903	0	41	0.0	-72.66	331.07	1.32	-71.34
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967904	0	42	0.0	-81.57	327.73	-0.24	-81.81
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCCCC1	REAL250004967905	1	42	0.0	-51.24	304.86	-0.19	-51.43
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004967906	0	40	0.0	-47.35	305.96	0.42	-46.93
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967908	0	37	0.0	-69.05	306.14	-0.93	-69.98
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967909	0	36	0.0	-67.76	298.19	-1.44	-69.20
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967910	0	39	0.0	-73.75	317.08	-0.67	-74.42
C#CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]CC1	REAL250004967911	0	41	0.0	-57.85	324.79	1.27	-56.58
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967912	0	36	0.0	-75.23	295.34	-1.50	-76.73
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004967913	0	36	0.0	-54.35	290.62	-1.72	-56.07
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC12CCC2	REAL250004967915	0	40	0.0	-72.23	317.50	0.21	-72.02
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)[NH2+]1	REAL250004967916	0	39	0.0	-39.11	309.85	0.31	-38.80
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967917	0	40	0.0	-42.85	305.20	0.05	-42.80
O=C([N-]S(=O)(=O)N1CCCC1)C12CC1CC[NH2+]CC2	REAL250004967918	0	40	0.0	-69.03	312.38	0.64	-68.39
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(C1)CCC[NH2+]2	REAL250004967920	0	40	0.0	-58.39	319.24	0.41	-57.98
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967921	0	38	0.0	-64.81	305.68	-1.10	-65.91
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967922	0	36	0.0	-64.93	296.15	-1.20	-66.13
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC2CC21	REAL250004967923	1	40	0.0	-51.08	309.09	-0.36	-51.44
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004967924	0	39	0.0	-78.61	329.14	0.24	-78.37
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967925	0	39	0.0	-69.77	309.45	-1.00	-70.77
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC[NH2+]C1	REAL250004967927	0	39	0.0	-67.26	309.29	-0.17	-67.43
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967928	0	39	0.0	-42.25	311.24	-0.14	-42.39
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967929	0	39	0.0	-43.18	311.10	-0.20	-43.38
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCO1	REAL250004967930	0	37	0.0	-50.47	298.24	-2.82	-53.29
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC=CC1	REAL250004967931	1	34	0.0	-50.36	282.27	-1.68	-52.04
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967932	0	32	0.0	-67.56	275.73	-2.61	-70.17
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967933	0	41	0.0	-70.99	317.60	-0.53	-71.52
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCC[NH2+]1	REAL250004967934	0	42	0.0	-59.78	320.71	0.65	-59.13
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCC1	REAL250004967935	1	39	0.0	-50.16	303.31	-0.53	-50.69
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967936	1	42	0.0	-47.36	333.94	-0.23	-47.59
O=C([N-]S(=O)(=O)N1CCCC1)C1(CF)CC[NH2+]CC1	REAL250004967938	0	39	0.0	-59.10	307.24	0.04	-59.06
O=C([N-]S(=O)(=O)N1CCCC1)C1[NH2+]CCC12CCC2	REAL250004967940	0	40	0.0	-45.48	309.46	0.74	-44.74
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[C@@H]([NH3+])C1	REAL250004967941	0	39	0.0	-66.06	309.42	-1.12	-67.18
O=C([N-]S(=O)(=O)N1CCCC1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004967942	0	41	0.0	-71.78	316.49	1.04	-70.74
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967945	0	39	0.0	-42.28	311.27	-0.14	-42.42
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CO1	REAL250004967946	0	37	0.0	-67.94	303.05	-3.22	-71.16
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967947	0	36	0.0	-54.04	303.98	-0.16	-54.20
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967948	0	39	0.0	-67.49	306.50	0.06	-67.43
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967949	1	41	0.0	-44.06	315.13	-0.63	-44.69
O=C([N-]S(=O)(=O)N1CCCC1)C1CC(F)(F)CC[NH2+]1	REAL250004967951	0	36	0.0	-44.67	300.76	-0.34	-45.01
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967952	0	39	0.0	-69.76	309.46	-1.00	-70.76
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967953	0	40	0.0	-78.23	320.06	-2.72	-80.95
O=C([N-]S(=O)(=O)N1CCCC1)C(F)C1CC[NH2+]CC1	REAL250004967955	0	39	0.0	-69.53	315.56	0.03	-69.50
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967956	0	42	0.0	-78.38	319.36	-0.55	-78.93
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967958	0	35	0.0	-84.52	302.70	-2.27	-86.79
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NO1	REAL250004967959	1	32	0.0	-84.25	284.19	-3.03	-87.28
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967960	0	36	0.0	-60.75	290.30	-1.65	-62.40
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967961	0	42	0.0	-54.09	325.29	-0.09	-54.18
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2CC2)CC[NH2+]C1	REAL250004967962	0	40	0.0	-54.85	311.89	0.90	-53.95
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967963	0	40	0.0	-80.87	321.42	-1.64	-82.51
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967964	0	40	0.0	-44.64	301.37	-0.31	-44.95
O=C([N-]S(=O)(=O)N1CCCC1)C1[NH2+]CCC1C1CC1	REAL250004967965	0	40	0.0	-47.26	318.04	0.70	-46.56
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCCC3)C[C@@H]12	REAL250004967967	0	34	0.0	-69.28	286.88	-1.55	-70.83
N#CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]C1	REAL250004967968	1	37	0.0	-56.69	304.63	-0.76	-57.45
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967970	0	40	0.0	-48.80	314.98	-1.68	-50.48
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)CO1	REAL250004967971	0	40	0.0	-73.27	322.60	-2.47	-75.74
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967972	0	41	0.0	-43.72	322.03	-0.48	-44.20
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004967973	0	37	0.0	-48.99	295.70	-1.30	-50.29
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967974	0	33	0.0	-69.87	288.44	-4.15	-74.02
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NN1	REAL250004967974	1	33	0.0	-86.73	288.34	-4.14	-90.87
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967975	0	39	0.0	-39.67	306.79	0.37	-39.30
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004967976	0	40	0.0	-69.88	313.02	0.19	-69.69
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967978	0	38	0.0	-42.08	297.10	-1.16	-43.24
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967979	0	38	0.0	-42.11	297.59	-1.18	-43.29
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967980	0	39	0.0	-39.64	306.80	0.36	-39.28
CC12CC(C(=O)[N-]S(=O)(=O)N3CCCC3)(C1)[NH2+]C2	REAL250004967981	0	37	0.0	-48.15	302.75	-0.50	-48.65
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967983	0	41	0.0	-43.62	322.01	-0.50	-44.12
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967984	0	39	0.0	-67.57	306.51	0.07	-67.50
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)N1CCCC1)C[NH2+]C2	REAL250004967986	0	37	0.0	-63.17	301.36	-0.21	-63.38
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC[NH2+]C1	REAL250004967987	0	40	0.0	-58.66	319.72	0.21	-58.45
CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]C1	REAL250004967988	0	42	0.0	-45.13	314.69	1.19	-43.94
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2CCC[NH2+]2)CC1	REAL250004967989	0	40	0.0	-62.95	317.95	1.16	-61.79
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967990	0	37	0.0	-46.33	289.80	-3.23	-49.56
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967991	0	36	0.0	-52.52	290.93	-1.69	-54.21
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC[NH2+]C1	REAL250004967992	0	42	0.0	-68.72	320.82	0.17	-68.55
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC=CCC1	REAL250004967993	1	40	0.0	-48.16	315.69	0.07	-48.09
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCSCC1	REAL250004967994	1	37	0.0	-45.72	295.83	0.03	-45.69
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)N3CCCC3)(C1)OC2	REAL250004967995	0	35	0.0	-76.05	292.60	-3.85	-79.90
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(C1)CC[NH2+]C2	REAL250004967998	0	40	0.0	-70.82	318.03	0.36	-70.46
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004967999	1	32	0.0	-78.70	293.46	-3.24	-81.94
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968000	0	36	0.0	-69.89	306.23	-2.29	-72.18
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968001	0	44	0.0	-52.59	333.11	0.18	-52.41
CC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]C1	REAL250004968004	0	39	0.0	-56.26	304.87	-0.28	-56.54
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968005	0	35	0.0	-69.05	287.36	-1.99	-71.04
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NO1	REAL250004968006	0	35	0.0	-87.33	305.70	-2.27	-89.60
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968007	0	36	0.0	-48.30	291.10	-1.20	-49.50
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CN=C1	REAL250004968008	0	38	0.0	-44.10	316.41	-1.32	-45.42
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968009	0	37	0.0	-59.17	296.77	-1.31	-60.48
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004968010	0	37	0.0	-69.47	296.06	-0.27	-69.74
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)CO1	REAL250004968011	0	37	0.0	-68.56	302.03	-3.29	-71.85
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC([NH3+])CCO1	REAL250004968012	0	40	0.0	-74.21	314.32	-2.84	-77.05
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)N3CCCC3)C[C@H]12	REAL250004968013	0	40	0.0	-62.16	310.53	-0.36	-62.52
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC[NH2+]CCC1	REAL250004968014	0	37	0.0	-70.67	295.03	0.05	-70.62
O=C([N-]S(=O)(=O)N1CCCC1)C1CC[NH2+]C12CCC2	REAL250004968015	0	40	0.0	-57.94	311.82	0.30	-57.64
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC([NH3+])C1	REAL250004968016	0	36	0.0	-69.06	293.18	-1.74	-70.80
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968017	0	37	0.0	-70.66	303.12	-0.79	-71.45
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004968018	0	38	0.0	-51.64	298.95	-2.16	-53.80
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004968019	0	40	0.0	-64.88	315.92	-0.52	-65.40
O=C([N-]S(=O)(=O)N1CCCC1)C1=COC2=C1C[NH2+]C2	REAL250004968020	1	34	0.0	-71.55	292.71	-1.06	-72.61
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)N3CCCC3)C21	REAL250004968021	0	40	0.0	-41.92	298.56	0.32	-41.60
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968022	0	39	0.0	-56.09	306.22	-0.34	-56.43
CC1(C)COC(C(=O)[N-]S(=O)(=O)N2CCCC2)C[NH2+]1	REAL250004968023	0	40	0.0	-59.89	317.35	-0.63	-60.52
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004968024	0	39	0.0	-66.24	313.88	-1.06	-67.30
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC=CC1	REAL250004968025	0	37	0.0	-53.59	296.65	-0.35	-53.94
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2CC1C[NH2+]C2	REAL250004968026	0	40	0.0	-72.23	305.33	0.47	-71.76
O=C([N-]S(=O)(=O)N1CCCC1)C1CC[NH2+]C12CC2	REAL250004968027	0	37	0.0	-57.30	300.80	-0.24	-57.54
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968028	0	42	0.0	-63.69	325.90	0.24	-63.45
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968029	0	36	0.0	-78.79	299.58	-1.49	-80.28
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968030	0	36	0.0	-70.75	300.63	-1.43	-72.18
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCCC3)C[C@H]12	REAL250004968031	0	34	0.0	-77.50	285.64	-1.52	-79.02
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)N1CCCC1)C2	REAL250004968032	0	40	0.0	-54.15	311.36	-0.57	-54.72
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCOC1	REAL250004968033	1	40	0.0	-48.20	314.80	-2.26	-50.46
O=C([N-]S(=O)(=O)N1CCCC1)C1C=CC[NH2+]C1	REAL250004968034	0	34	0.0	-59.91	280.87	-0.83	-60.74
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968036	1	37	0.0	-40.96	297.27	-1.83	-42.79
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004968037	0	37	0.0	-42.60	292.38	-0.17	-42.77
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968038	0	40	0.0	-45.83	314.95	-1.67	-47.50
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968039	0	40	0.0	-42.79	325.90	-1.30	-44.09
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC2CC2C1	REAL250004968040	1	40	0.0	-48.14	319.83	0.07	-48.07
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004968041	0	36	0.0	-82.61	311.31	-2.47	-85.08
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C[NH2+]1	REAL250004968042	0	36	0.0	-56.39	291.21	-0.80	-57.19
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968043	1	41	0.0	-46.01	318.93	-0.32	-46.33
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968044	1	41	0.0	-44.75	319.14	-0.54	-45.29
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968045	0	41	0.0	-42.26	320.04	-0.17	-42.43
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968046	0	39	0.0	-40.73	305.58	0.41	-40.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968047	0	41	0.0	-42.26	320.04	-0.17	-42.43
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968048	0	42	0.0	-38.22	321.98	1.21	-37.01
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)[C@H]2C[C@H]21	REAL250004968049	0	40	0.0	-72.30	316.34	-0.10	-72.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004968050	0	42	0.0	-47.75	318.95	1.03	-46.72
O=C([N-]S(=O)(=O)N1CCCCC1)C12CCC1CC[NH2+]2	REAL250004968051	0	40	0.0	-45.19	311.05	0.64	-44.55
O=C([N-]S(=O)(=O)N1CCCCC1)C12CC(C1)C[NH2+]2	REAL250004968053	0	37	0.0	-47.89	295.82	-0.13	-48.02
O=C([N-]S(=O)(=O)N1CCCCC1)C12CCC(C[NH2+]1)C2	REAL250004968054	0	40	0.0	-46.27	310.59	0.48	-45.79
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968055	1	39	0.0	-45.64	315.26	-0.48	-46.12
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968056	0	44	0.0	-42.32	341.54	0.62	-41.70
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968057	0	44	0.0	-42.26	341.54	0.62	-41.64
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968058	0	42	0.0	-59.21	328.13	1.17	-58.04
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968059	0	39	0.0	-53.31	305.11	0.09	-53.22
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CCC[NH2+]CC1	REAL250004968060	0	40	0.0	-73.34	309.80	1.05	-72.29
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968061	0	38	0.0	-68.10	298.12	-1.15	-69.25
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968062	0	44	0.0	-67.03	328.47	-0.37	-67.40
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968063	0	42	0.0	-58.81	321.06	0.38	-58.43
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968064	0	36	0.0	-48.71	292.55	-1.29	-50.00
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968065	0	38	0.0	-61.04	296.47	-1.28	-62.32
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968066	0	37	0.0	-79.02	300.24	-0.78	-79.80
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968067	0	39	0.0	-42.65	305.57	-0.18	-42.83
CC(C)C(C(=O)[N-]S(=O)(=O)N1CCCCC1)C(C)[NH3+]	REAL250004968068	0	44	0.0	-42.93	318.19	0.09	-42.84
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968069	1	39	0.0	-51.14	323.31	-0.53	-51.67
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968070	0	42	0.0	-68.16	320.65	-0.13	-68.29
CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC[NH2+]1	REAL250004968071	0	42	0.0	-45.64	319.34	0.90	-44.74
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968072	0	39	0.0	-60.47	309.85	0.39	-60.08
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CO1	REAL250004968073	0	36	0.0	-77.00	305.17	-1.43	-78.43
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968075	0	39	0.0	-57.72	309.23	-1.72	-59.44
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968076	0	39	0.0	-57.00	311.17	-0.56	-57.56
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)N3CCCCC3)(C1)C2	REAL250004968077	0	40	0.0	-83.00	321.35	-0.05	-83.05
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968078	0	41	0.0	-80.93	332.81	1.59	-79.34
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968079	0	42	0.0	-57.01	321.89	0.87	-56.14
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968080	0	39	0.0	-71.34	310.02	-0.59	-71.93
O=C([N-]S(=O)(=O)N1CCCCC1)C(F)C1CC[NH2+]C1	REAL250004968081	0	39	0.0	-62.72	308.55	0.19	-62.53
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968082	0	40	0.0	-54.56	318.10	-2.37	-56.93
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968084	0	39	0.0	-39.33	301.08	-0.56	-39.89
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968085	0	42	0.0	-68.26	324.63	-0.15	-68.41
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968086	0	42	0.0	-46.96	313.77	-0.09	-47.05
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968087	0	42	0.0	-58.12	318.11	-0.34	-58.46
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968088	0	42	0.0	-69.61	325.03	-0.05	-69.66
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)CC[NH2+]1	REAL250004968089	0	42	0.0	-63.85	324.57	0.91	-62.94
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968090	0	36	0.0	-57.51	289.33	-1.16	-58.67
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC2C=CC1[NH2+]C2	REAL250004968091	0	41	0.0	-36.90	312.92	1.29	-35.61
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968092	0	40	0.0	-63.18	311.69	-1.07	-64.25
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004968093	0	37	0.0	-44.27	291.08	0.05	-44.22
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968094	0	37	0.0	-45.69	292.18	-1.33	-47.02
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968096	0	42	0.0	-53.12	338.01	1.68	-51.44
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=CO1	REAL250004968097	1	35	0.0	-56.82	295.77	-4.95	-61.77
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1(F)F	REAL250004968098	0	36	0.0	-59.15	300.79	-1.04	-60.19
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004968099	0	37	0.0	-40.75	287.96	0.16	-40.59
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968100	0	42	0.0	-54.40	325.05	0.79	-53.61
O=C([N-]S(=O)(=O)N1CCCCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004968101	0	40	0.0	-71.60	312.32	1.00	-70.60
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004968102	0	40	0.0	-59.14	304.29	0.33	-58.81
O=C([N-]S(=O)(=O)N1CCCCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004968103	0	40	0.0	-46.54	310.89	0.99	-45.55
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC[NH2+]1	REAL250004968104	0	36	0.0	-42.15	284.65	-0.37	-42.52
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC[NH2+]CC1	REAL250004968105	0	39	0.0	-66.29	303.56	0.21	-66.08
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1	REAL250004968108	0	39	0.0	-86.47	321.95	0.50	-85.97
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC[NH2+]C1	REAL250004968109	0	39	0.0	-57.69	304.05	0.16	-57.53
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968110	1	38	0.0	-44.63	297.09	-0.87	-45.50
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968111	1	41	0.0	-45.93	318.98	-0.31	-46.24
[NH3+]CCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968112	0	38	0.0	-71.32	305.94	-1.01	-72.33
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968115	0	44	0.0	-44.60	332.87	1.30	-43.30
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968117	0	44	0.0	-75.36	348.93	0.55	-74.81
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004968119	1	39	0.0	-50.96	304.82	-0.73	-51.69
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968120	0	39	0.0	-76.89	321.93	0.49	-76.40
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968121	0	41	0.0	-73.13	327.44	-0.23	-73.36
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968126	0	42	0.0	-63.75	321.69	0.94	-62.81
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004968127	0	37	0.0	-42.05	295.07	0.33	-41.72
CC([NH3+])(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968128	1	39	0.0	-49.08	305.05	-0.24	-49.32
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968129	1	41	0.0	-47.05	317.90	-0.45	-47.50
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC[NH2+]C1	REAL250004968130	0	36	0.0	-58.47	284.75	-0.60	-59.07
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968131	0	36	0.0	-65.74	300.35	-4.73	-70.47
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968132	0	41	0.0	-63.21	317.41	-1.91	-65.12
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968133	0	39	0.0	-41.37	316.49	1.14	-40.23
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968134	0	42	0.0	-60.62	317.65	-0.30	-60.92
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968135	0	39	0.0	-51.93	316.35	0.85	-51.08
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968137	0	38	0.0	-39.51	301.98	0.09	-39.42
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968138	0	41	0.0	-52.06	323.53	0.67	-51.39
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968139	0	36	0.0	-39.97	294.34	0.31	-39.66
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1CCCC[NH2+]1	REAL250004968140	0	39	0.0	-40.55	304.48	0.38	-40.17
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968142	1	38	0.0	-44.63	297.05	-0.88	-45.51
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CCC[NH2+]1	REAL250004968143	0	36	0.0	-41.36	285.86	-0.36	-41.72
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CCCC[NH2+]1	REAL250004968145	0	39	0.0	-40.57	304.48	0.38	-40.19
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968147	1	38	0.0	-45.72	295.30	-1.20	-46.92
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968148	1	41	0.0	-44.86	315.06	-0.25	-45.11
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004968149	0	37	0.0	-70.18	297.74	0.23	-69.95
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968150	0	39	0.0	-40.27	305.30	0.46	-39.81
O=C([N-]S(=O)(=O)N1CCCCC1)C1C[NH2+]CCO1	REAL250004968151	0	37	0.0	-63.34	296.09	-0.99	-64.33
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968152	0	36	0.0	-66.10	289.31	-1.38	-67.48
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968153	1	38	0.0	-44.86	302.45	-1.04	-45.90
O=C([N-]S(=O)(=O)N1CCCCC1)C1CSC[NH2+]1	REAL250004968154	1	34	0.0	-42.40	285.61	-0.55	-42.95
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968156	1	41	0.0	-44.80	323.95	-0.26	-45.06
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968158	0	42	0.0	-66.12	321.67	0.91	-65.21
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC[NH2+]CC1	REAL250004968159	0	42	0.0	-54.45	317.75	0.60	-53.85
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC[NH2+]C1	REAL250004968160	0	42	0.0	-44.51	317.69	0.83	-43.68
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC[NH2+]C1	REAL250004968161	0	39	0.0	-50.60	305.12	-0.02	-50.62
CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC[NH2+]C1	REAL250004968162	0	42	0.0	-54.97	318.01	1.22	-53.75
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968163	0	42	0.0	-77.10	324.61	-0.15	-77.25
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968164	0	42	0.0	-60.08	318.09	-0.31	-60.39
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968165	0	41	0.0	-41.99	315.20	-0.42	-42.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004968167	1	36	0.0	-49.83	286.67	-1.27	-51.10
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC[NH2+]1	REAL250004968169	0	39	0.0	-44.53	303.46	0.33	-44.20
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968170	0	40	0.0	-40.46	313.04	-1.19	-41.65
[NH3+]CCOCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968173	0	36	0.0	-62.00	296.74	-2.11	-64.11
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968174	0	41	0.0	-62.70	318.80	-0.62	-63.32
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968175	0	38	0.0	-64.55	302.41	-1.07	-65.62
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCCC[NH2+]1	REAL250004968176	0	42	0.0	-39.29	315.47	0.88	-38.41
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968177	0	38	0.0	-59.62	295.00	-1.42	-61.04
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004968179	0	36	0.0	-79.71	304.86	-1.42	-81.13
O=C([N-]S(=O)(=O)N1CCCCC1)C12CCC(CC1)[NH2+]2	REAL250004968180	0	40	0.0	-45.35	310.66	0.38	-44.97
O=C([N-]S(=O)(=O)N1CCCCC1)C1(F)CC[NH2+]C1	REAL250004968181	0	36	0.0	-57.29	292.44	-0.51	-57.80
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968182	0	41	0.0	-60.78	316.92	-2.23	-63.01
[NH3+]C(CC(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968183	0	39	0.0	-41.25	310.03	-0.19	-41.44
O=C([N-]S(=O)(=O)N1CCCCC1)C1C[NH2+]CC12CC2	REAL250004968185	0	40	0.0	-60.51	315.52	0.57	-59.94
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968187	0	41	0.0	-68.98	309.39	-0.57	-69.55
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC12CC[NH2+]C2	REAL250004968188	0	40	0.0	-56.34	316.05	0.74	-55.60
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)C[NH2+]C1	REAL250004968189	0	36	0.0	-54.65	287.57	-0.85	-55.50
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968190	0	36	0.0	-62.81	294.91	-2.37	-65.18
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968191	0	34	0.0	-43.37	290.56	0.08	-43.29
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=N1	REAL250004968192	0	37	0.0	-68.81	312.29	-2.31	-71.12
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968196	0	43	0.0	-61.00	335.82	-0.86	-61.86
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968197	1	44	0.0	-44.14	337.83	0.11	-44.03
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968198	0	41	0.0	-40.69	324.09	1.02	-39.67
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004968199	0	39	0.0	-47.51	302.54	0.45	-47.06
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968200	0	38	0.0	-40.12	301.71	0.09	-40.03
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968201	0	41	0.0	-39.78	323.20	0.85	-38.93
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968202	0	39	0.0	-38.17	313.44	0.80	-37.37
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968203	0	40	0.0	-69.83	315.50	-0.45	-70.28
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968204	0	42	0.0	-43.34	314.18	1.01	-42.33
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968205	0	39	0.0	-64.51	305.45	0.23	-64.28
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[NH2+]CCO1	REAL250004968206	0	37	0.0	-63.31	296.09	-0.99	-64.30
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004968208	0	39	0.0	-45.19	304.45	-0.61	-45.80
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)C[NH2+]CCO1	REAL250004968209	0	40	0.0	-46.37	309.63	-1.34	-47.71
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968210	1	39	0.0	-43.61	314.06	-0.31	-43.92
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968211	0	42	0.0	-65.68	327.89	0.97	-64.71
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968213	1	42	0.0	-44.61	336.76	0.30	-44.31
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1C[NH2+]CCO1	REAL250004968214	0	37	0.0	-63.35	296.09	-0.99	-64.34
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968215	0	44	0.0	-40.59	328.60	0.07	-40.52
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004968216	0	42	0.0	-53.01	317.69	0.68	-52.33
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCC1	REAL250004968217	1	39	0.0	-47.98	303.33	-0.46	-48.44
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968218	0	38	0.0	-56.25	302.09	-0.03	-56.28
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968220	0	38	0.0	-41.48	298.82	-0.04	-41.52
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968221	0	36	0.0	-66.08	289.25	-1.38	-67.46
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC[NH2+]1	REAL250004968222	0	42	0.0	-48.45	316.33	1.01	-47.44
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968223	0	38	0.0	-62.35	296.62	-1.29	-63.64
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968225	0	39	0.0	-44.53	312.94	0.62	-43.91
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC[NH2+]CC1	REAL250004968226	0	42	0.0	-70.15	314.88	0.66	-69.49
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968227	0	42	0.0	-44.92	317.80	0.80	-44.12
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCC[NH2+]C1	REAL250004968228	0	42	0.0	-55.69	314.58	0.75	-54.94
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CC=N1	REAL250004968229	0	38	0.0	-68.31	317.26	-1.36	-69.67
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968230	0	41	0.0	-66.17	327.68	0.87	-65.30
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968233	1	44	0.0	-44.96	341.52	0.25	-44.71
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968234	0	42	0.0	-61.69	326.05	-0.10	-61.79
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968235	0	44	0.0	-40.58	328.60	0.07	-40.51
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CSC[NH2+]1	REAL250004968236	1	34	0.0	-38.89	286.08	-0.53	-39.42
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968237	0	39	0.0	-42.85	305.84	0.18	-42.67
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968239	1	42	0.0	-50.99	324.62	-0.05	-51.04
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCOC1	REAL250004968240	1	40	0.0	-53.34	308.07	-2.17	-55.51
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968241	0	44	0.0	-42.45	332.75	0.23	-42.22
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968243	0	37	0.0	-39.46	292.19	-3.17	-42.63
O=C([N-]S(=O)(=O)N1CCCCC1)C1C2[NH2+]CCOC21	REAL250004968244	1	38	0.0	-48.95	293.64	-0.94	-49.89
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968245	0	39	0.0	-41.46	312.53	-2.60	-44.06
O=C([N-]S(=O)(=O)N1CCCCC1)C1C2CCC[NH2+]C21	REAL250004968246	0	40	0.0	-57.43	312.25	0.90	-56.53
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968247	1	36	0.0	-45.39	291.17	-0.92	-46.31
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968248	1	42	0.0	-50.34	319.55	-0.10	-50.44
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968249	0	42	0.0	-59.09	320.45	0.37	-58.72
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968250	0	38	0.0	-75.94	316.95	-1.33	-77.27
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968252	0	40	0.0	-62.35	309.45	-1.59	-63.94
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968253	0	38	0.0	-67.75	301.62	-1.28	-69.03
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968254	0	42	0.0	-58.88	328.34	1.25	-57.63
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968255	0	36	0.0	-48.34	291.68	-0.10	-48.44
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968256	1	41	0.0	-44.82	323.93	-0.27	-45.09
O=C([N-]S(=O)(=O)N1CCCCC1)C12COC(C[NH2+]1)C2	REAL250004968260	0	38	0.0	-45.13	302.33	-1.94	-47.07
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968261	0	39	0.0	-68.95	306.38	-0.79	-69.74
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC[NH2+]C1	REAL250004968262	0	34	0.0	-65.39	280.15	-0.67	-66.06
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CCC[NH2+]C1	REAL250004968263	0	37	0.0	-64.72	295.34	0.25	-64.47
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1CCC[NH2+]C1	REAL250004968267	0	39	0.0	-60.52	303.90	0.19	-60.33
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968268	0	40	0.0	-68.71	321.49	-0.04	-68.75
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CO1	REAL250004968269	0	36	0.0	-53.10	300.83	-1.47	-54.57
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968270	0	42	0.0	-47.82	318.55	0.75	-47.07
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968273	0	42	0.0	-43.87	313.70	1.02	-42.85
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968274	0	42	0.0	-61.32	324.29	0.78	-60.54
[NH3+]CCSCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968275	0	36	0.0	-74.13	307.47	-1.22	-75.35
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968276	0	39	0.0	-41.10	305.85	0.02	-41.08
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968277	0	39	0.0	-41.22	310.03	-0.19	-41.41
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968278	0	39	0.0	-40.93	312.07	0.59	-40.34
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C[NH2+]1	REAL250004968279	0	42	0.0	-46.09	318.70	0.85	-45.24
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)OC=C1	REAL250004968280	0	36	0.0	-50.09	299.64	-1.55	-51.64
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)[NH2+]C1	REAL250004968281	0	42	0.0	-39.32	324.84	1.05	-38.27
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968282	1	41	0.0	-47.42	310.63	-0.62	-48.04
O=C([N-]S(=O)(=O)N1CCCCC1)C1(CF)CC[NH2+]C1	REAL250004968283	0	39	0.0	-46.83	308.85	0.05	-46.78
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)[NH2+]C1	REAL250004968284	0	42	0.0	-45.24	317.80	0.79	-44.45
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968285	0	39	0.0	-67.04	317.69	-2.40	-69.44
O=C([N-]S(=O)(=O)N1CCCCC1)C1[NH2+]CCC12CC2	REAL250004968286	0	40	0.0	-43.22	313.87	1.04	-42.18
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968288	0	40	0.0	-68.20	321.42	-0.01	-68.21
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968289	0	39	0.0	-66.47	313.38	-0.61	-67.08
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968290	0	42	0.0	-72.45	332.22	0.18	-72.27
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968291	0	39	0.0	-70.12	309.62	-0.66	-70.78
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004968292	0	39	0.0	-52.95	305.24	-0.86	-53.81
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)[NH2+]1	REAL250004968294	0	42	0.0	-37.69	325.02	1.15	-36.54
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968295	0	41	0.0	-63.51	320.86	-0.25	-63.76
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968296	0	39	0.0	-63.66	311.34	-0.35	-64.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968297	0	38	0.0	-52.99	306.36	0.13	-52.86
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968298	0	42	0.0	-68.26	324.63	-0.15	-68.41
CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC[NH2+]C1	REAL250004968300	0	42	0.0	-55.06	323.52	0.65	-54.41
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968301	0	42	0.0	-40.85	326.45	0.71	-40.14
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968302	0	42	0.0	-41.69	326.30	0.66	-41.03
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCO1	REAL250004968303	0	40	0.0	-49.26	313.43	-1.97	-51.23
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC=CC1	REAL250004968304	1	37	0.0	-49.19	296.76	-0.79	-49.98
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968305	0	35	0.0	-66.25	290.91	-1.76	-68.01
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968306	0	44	0.0	-69.19	332.79	0.32	-68.87
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCCC1	REAL250004968307	1	42	0.0	-45.49	322.09	0.36	-45.13
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC[C@@H]([NH3+])C1	REAL250004968309	0	42	0.0	-64.45	324.60	-0.28	-64.73
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968311	0	42	0.0	-41.79	326.33	0.64	-41.15
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)CO1	REAL250004968312	0	40	0.0	-66.61	318.23	-2.37	-68.98
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968313	0	39	0.0	-52.65	319.16	0.69	-51.96
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968314	0	42	0.0	-66.17	321.68	0.91	-65.26
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968315	1	44	0.0	-42.57	330.31	0.21	-42.36
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968316	0	42	0.0	-68.24	324.65	-0.16	-68.40
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968318	0	38	0.0	-82.91	317.88	-1.42	-84.33
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=NO1	REAL250004968320	1	35	0.0	-83.30	298.92	-2.18	-85.48
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968321	0	39	0.0	-59.53	305.48	-0.81	-60.34
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCCCC3)C[C@@H]12	REAL250004968323	0	37	0.0	-68.40	301.08	-0.67	-69.07
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968326	0	44	0.0	-42.31	337.22	0.37	-41.94
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004968327	0	40	0.0	-47.76	310.36	-0.44	-48.20
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968328	0	36	0.0	-68.45	303.61	-3.31	-71.76
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=NN1	REAL250004968328	1	36	0.0	-85.32	303.53	-3.29	-88.61
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968329	0	42	0.0	-38.25	321.96	1.21	-37.04
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968331	0	41	0.0	-42.45	314.74	-0.42	-42.87
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968332	0	41	0.0	-41.96	315.19	-0.42	-42.38
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968333	0	42	0.0	-38.25	321.96	1.21	-37.04
CC12CC(C(=O)[N-]S(=O)(=O)N3CCCCC3)(C1)[NH2+]C2	REAL250004968334	0	40	0.0	-46.82	317.33	0.39	-46.43
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968335	0	44	0.0	-42.28	337.20	0.35	-41.93
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968336	0	42	0.0	-66.18	321.66	0.92	-65.26
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)N1CCCCC1)C[NH2+]C2	REAL250004968338	0	40	0.0	-62.13	316.28	0.62	-61.51
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968339	0	40	0.0	-44.75	304.98	-2.38	-47.13
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968340	0	38	0.0	-42.14	298.54	-0.93	-43.07
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968341	0	38	0.0	-42.53	298.08	-0.92	-43.45
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968342	0	39	0.0	-55.03	305.04	-0.81	-55.84
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)N3CCCCC3)(C1)OC2	REAL250004968343	0	38	0.0	-74.58	307.79	-3.01	-77.59
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968347	1	38	0.0	-44.87	302.45	-1.04	-45.91
CC1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CC[NH2+]C1	REAL250004968348	0	42	0.0	-54.84	320.04	0.56	-54.28
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968349	0	38	0.0	-69.15	306.78	-1.26	-70.41
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968350	0	39	0.0	-47.32	302.13	0.75	-46.57
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968351	0	40	0.0	-58.13	311.47	-0.46	-58.59
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004968352	0	40	0.0	-71.82	310.61	0.57	-71.25
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)CO1	REAL250004968353	0	40	0.0	-67.17	317.21	-2.45	-69.62
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC[NH2+]CCC1	REAL250004968354	0	40	0.0	-69.15	310.18	0.89	-68.26
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC([NH3+])C1	REAL250004968355	0	39	0.0	-67.52	307.82	-0.87	-68.39
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968356	0	40	0.0	-69.63	317.83	0.07	-69.56
O=C([N-]S(=O)(=O)N1CCCCC1)C1=COC2=C1C[NH2+]C2	REAL250004968357	1	37	0.0	-70.61	307.46	-0.20	-70.81
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968358	0	42	0.0	-57.85	321.79	0.46	-57.39
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004968359	0	42	0.0	-64.84	329.07	-0.21	-65.05
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC=CC1	REAL250004968360	0	40	0.0	-52.88	311.26	0.52	-52.36
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC[NH2+]C12CC2	REAL250004968361	0	40	0.0	-55.70	315.43	0.64	-55.06
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968362	0	39	0.0	-75.42	312.65	-0.62	-76.04
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968363	0	39	0.0	-69.25	316.13	-0.59	-69.84
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCCCC3)C[C@H]12	REAL250004968364	0	37	0.0	-76.67	299.85	-0.64	-77.31
O=C([N-]S(=O)(=O)N1CCCCC1)C1C=CC[NH2+]C1	REAL250004968365	0	37	0.0	-58.35	295.52	0.04	-58.31
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968367	1	40	0.0	-39.46	312.48	-0.98	-40.44
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004968368	0	40	0.0	-41.13	307.73	0.69	-40.44
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C[NH2+]1	REAL250004968369	0	39	0.0	-55.12	305.85	0.07	-55.05
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968370	0	41	0.0	-69.44	333.44	0.81	-68.63
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004968371	0	39	0.0	-49.35	331.66	0.60	-48.75
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968372	0	41	0.0	-62.75	328.72	0.55	-62.20
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004968373	0	39	0.0	-58.21	328.43	0.73	-57.48
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004968374	0	39	0.0	-42.01	324.94	1.54	-40.47
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004968375	0	38	0.0	-67.45	319.77	0.16	-67.29
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968377	1	41	0.0	-45.96	332.40	1.08	-44.88
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004968378	0	41	0.0	-72.69	341.26	0.95	-71.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968379	1	38	0.0	-45.90	317.85	0.16	-45.74
C[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968381	0	35	0.0	-44.31	298.45	0.70	-43.61
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250004968382	0	36	0.0	-50.91	310.85	0.16	-50.75
C[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968383	0	38	0.0	-56.79	320.01	1.24	-55.55
CC([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968384	0	38	0.0	-44.19	315.42	0.23	-43.96
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004968385	0	39	0.0	-55.50	324.29	1.30	-54.20
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968386	0	41	0.0	-40.96	337.30	2.06	-38.90
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004968387	0	39	0.0	-39.97	333.90	2.19	-37.78
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968389	0	38	0.0	-42.40	319.11	1.14	-41.26
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968390	1	41	0.0	-45.59	335.26	0.69	-44.90
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004968391	0	39	0.0	-44.00	321.58	1.52	-42.48
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968393	1	41	0.0	-45.80	334.86	0.68	-45.12
CC[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968394	0	38	0.0	-42.90	320.14	1.55	-41.35
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004968395	0	39	0.0	-67.07	324.56	0.58	-66.49
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968396	1	41	0.0	-46.20	337.78	0.91	-45.29
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968397	0	38	0.0	-43.17	315.34	1.20	-41.97
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968398	0	38	0.0	-62.57	315.66	0.05	-62.52
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968399	0	38	0.0	-44.19	315.42	0.23	-43.96
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968400	0	38	0.0	-44.36	315.41	0.22	-44.14
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004968401	0	39	0.0	-49.54	325.75	0.66	-48.88
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968402	0	41	0.0	-65.91	337.74	0.89	-65.02
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004968403	0	41	0.0	-42.44	330.62	0.84	-41.60
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968404	1	38	0.0	-44.91	320.06	0.08	-44.83
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004968405	0	39	0.0	-55.10	326.79	1.03	-54.07
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968406	0	37	0.0	-44.81	325.88	2.04	-42.77
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968407	0	41	0.0	-41.58	337.02	2.04	-39.54
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968408	0	41	0.0	-57.61	337.40	1.93	-55.68
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968409	0	41	0.0	-42.20	332.57	2.00	-40.20
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004968410	0	39	0.0	-66.96	328.35	0.51	-66.45
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004968411	0	41	0.0	-63.78	331.95	0.66	-63.12
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004968412	0	39	0.0	-45.32	330.75	0.96	-44.36
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968413	0	41	0.0	-69.11	336.94	0.67	-68.44
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968414	0	38	0.0	-43.35	316.91	1.22	-42.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)CC2=CC=CC=C2)CC1	REAL250004968415	0	39	0.0	-48.26	330.38	1.87	-46.39
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004968416	0	37	0.0	-66.30	319.24	1.22	-65.08
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968418	0	41	0.0	-54.41	341.69	2.09	-52.32
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968421	0	41	0.0	-43.31	333.86	1.03	-42.28
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968422	0	41	0.0	-43.54	333.87	1.03	-42.51
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968424	1	41	0.0	-45.29	341.55	0.85	-44.44
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004968425	0	36	0.0	-63.74	312.39	0.05	-63.69
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C12	REAL250004968426	0	34	0.0	-63.46	305.59	-4.04	-67.50
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C12	REAL250004968427	1	31	0.0	-45.98	283.27	-4.79	-50.77
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968428	1	34	0.0	-44.92	302.10	-4.05	-48.97
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968430	0	31	0.0	-43.12	284.29	-3.50	-46.62
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968432	0	34	0.0	-53.86	305.84	-2.95	-56.81
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C12	REAL250004968433	0	34	0.0	-42.71	301.24	-3.97	-46.68
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C12	REAL250004968434	1	31	0.0	-45.92	283.66	-4.86	-50.78
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968435	0	34	0.0	-41.79	301.16	-2.99	-44.78
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C12	REAL250004968436	1	31	0.0	-46.38	283.65	-4.86	-51.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968437	0	34	0.0	-41.78	305.96	-2.65	-44.43
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968438	0	34	0.0	-41.78	301.17	-3.00	-44.78
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C12	REAL250004968439	0	34	0.0	-59.39	301.49	-4.14	-63.53
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C12	REAL250004968440	0	34	0.0	-43.71	301.24	-3.97	-47.68
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C12	REAL250004968441	0	34	0.0	-42.67	301.24	-3.97	-46.64
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968442	1	34	0.0	-44.31	302.10	-4.05	-48.36
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968443	0	34	0.0	-41.78	301.16	-2.99	-44.77
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]3C[C@H]3[NH3+])C=C12	REAL250004968444	0	32	0.0	-60.63	294.44	-4.08	-64.71
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])S1	REAL250004968445	0	34	0.0	-67.95	303.31	-1.90	-69.85
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)S1	REAL250004968446	0	32	0.0	-49.24	297.77	-2.06	-51.30
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])S1	REAL250004968447	0	34	0.0	-61.07	301.64	-2.01	-63.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])S1	REAL250004968448	0	32	0.0	-57.74	294.51	-1.90	-59.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)S1	REAL250004968449	0	32	0.0	-41.93	290.29	-1.13	-43.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250004968450	0	31	0.0	-65.94	289.63	-2.55	-68.49
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])S1	REAL250004968451	1	28	0.0	-46.52	267.69	-3.37	-49.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)S1	REAL250004968452	1	34	0.0	-45.58	301.35	-1.95	-47.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])S1	REAL250004968453	0	34	0.0	-70.99	311.13	-1.76	-72.75
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968454	1	31	0.0	-44.79	286.13	-2.56	-47.35
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968456	0	28	0.0	-43.52	268.32	-2.01	-45.53
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968458	0	31	0.0	-55.55	289.87	-1.46	-57.01
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])S1	REAL250004968459	0	31	0.0	-43.62	285.28	-2.48	-46.10
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)S1	REAL250004968460	0	32	0.0	-57.17	290.88	-1.28	-58.45
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)S1	REAL250004968461	0	34	0.0	-39.94	307.17	-0.64	-40.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)S1	REAL250004968462	0	32	0.0	-39.89	299.98	-0.45	-40.34
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])S1	REAL250004968463	1	28	0.0	-46.31	267.29	-3.31	-49.62
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968464	0	31	0.0	-42.23	285.21	-1.50	-43.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)S1	REAL250004968465	1	34	0.0	-45.28	302.26	-1.62	-46.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)S1	REAL250004968466	0	32	0.0	-42.84	291.46	-1.18	-44.02
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])S1	REAL250004968467	1	28	0.0	-46.31	267.29	-3.30	-49.61
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)S1	REAL250004968468	1	34	0.0	-45.48	300.94	-1.96	-47.44
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968469	0	31	0.0	-41.96	290.00	-1.16	-43.12
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)S1	REAL250004968470	0	32	0.0	-65.82	294.44	-2.13	-67.95
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968471	1	34	0.0	-45.36	307.64	-1.79	-47.15
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968472	0	31	0.0	-42.23	285.20	-1.50	-43.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])S1	REAL250004968473	0	31	0.0	-61.38	285.52	-2.66	-64.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])S1	REAL250004968474	0	31	0.0	-43.49	285.27	-2.48	-45.97
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])S1	REAL250004968475	0	31	0.0	-43.58	285.28	-2.48	-46.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)S1	REAL250004968476	1	32	0.0	-48.83	291.86	-2.01	-50.84
COC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])S1	REAL250004968477	0	32	0.0	-61.95	301.93	-2.86	-64.81
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])S1	REAL250004968478	0	34	0.0	-64.39	307.60	-1.81	-66.20
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])S1	REAL250004968479	0	34	0.0	-41.77	300.49	-1.86	-43.63
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968480	1	31	0.0	-44.87	286.15	-2.56	-47.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)S1	REAL250004968482	0	32	0.0	-54.62	292.88	-1.61	-56.23
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)S1	REAL250004968483	0	32	0.0	-61.56	300.56	-3.13	-64.69
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968484	0	30	0.0	-43.83	295.75	-0.66	-44.49
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968485	0	34	0.0	-40.60	306.88	-0.66	-41.26
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968486	0	34	0.0	-56.38	307.27	-0.78	-57.16
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968487	0	34	0.0	-41.28	302.44	-0.70	-41.98
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)S1	REAL250004968488	0	32	0.0	-64.66	293.87	-2.16	-66.82
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])S1	REAL250004968489	0	34	0.0	-62.55	301.81	-2.04	-64.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)S1	REAL250004968490	1	32	0.0	-48.25	293.68	-1.84	-50.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])S1	REAL250004968491	0	34	0.0	-67.65	306.80	-2.03	-69.68
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968492	0	31	0.0	-42.28	285.19	-1.50	-43.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)S2)CC1	REAL250004968493	0	32	0.0	-47.47	295.92	-0.57	-48.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)S1	REAL250004968494	0	30	0.0	-64.57	285.34	-1.44	-66.01
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968495	1	32	0.0	-45.03	299.38	-2.02	-47.05
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968498	0	34	0.0	-53.20	311.56	-0.61	-53.81
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])S1	REAL250004968499	0	31	0.0	-66.21	296.10	-2.51	-68.72
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968505	0	34	0.0	-42.65	303.72	-1.68	-44.33
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968506	0	34	0.0	-42.76	303.73	-1.68	-44.44
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968508	1	34	0.0	-45.38	307.64	-1.79	-47.17
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250004968509	0	29	0.0	-63.03	278.46	-2.59	-65.62
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=N1	REAL250004968510	0	38	0.0	-49.91	322.05	-0.39	-50.30
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=N1	REAL250004968511	0	36	0.0	-55.97	312.35	-0.98	-56.95
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968512	1	38	0.0	-54.99	331.99	-1.35	-56.34
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=N1	REAL250004968513	0	38	0.0	-65.73	322.77	-0.80	-66.53
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=N1	REAL250004968514	0	37	0.0	-78.06	314.85	-2.02	-80.08
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=N1	REAL250004968515	0	35	0.0	-58.52	308.86	-2.08	-60.60
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=N1	REAL250004968516	0	37	0.0	-52.67	310.45	-2.00	-54.67
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=N1	REAL250004968517	0	36	0.0	-88.24	316.97	-1.64	-89.88
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=N1	REAL250004968518	0	38	0.0	-51.83	322.08	-0.98	-52.81
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)C1	REAL250004968519	0	38	0.0	-69.20	326.72	-0.39	-69.59
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=N1	REAL250004968520	0	38	0.0	-53.05	324.16	-1.31	-54.36
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=N1	REAL250004968521	0	38	0.0	-80.31	326.89	-1.37	-81.68
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=N1	REAL250004968522	0	38	0.0	-46.67	317.55	-1.33	-48.00
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=N1	REAL250004968523	0	35	0.0	-67.40	305.74	-1.93	-69.33
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=N1	REAL250004968524	0	36	0.0	-52.31	311.04	-0.36	-52.67
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=N1	REAL250004968525	0	36	0.0	-51.34	306.44	-0.86	-52.20
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=N1	REAL250004968526	0	35	0.0	-51.15	301.84	-1.24	-52.39
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=N1	REAL250004968527	0	38	0.0	-74.72	320.44	-0.56	-75.28
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=N1	REAL250004968528	0	34	0.0	-75.98	301.17	-2.67	-78.65
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=N1	REAL250004968529	0	38	0.0	-68.05	320.31	-0.58	-68.63
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=N1	REAL250004968530	1	31	0.0	-55.54	279.24	-3.49	-59.03
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=N1	REAL250004968531	1	37	0.0	-54.62	312.90	-2.07	-56.69
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=N1	REAL250004968532	0	37	0.0	-81.23	322.67	-1.88	-83.11
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968533	1	34	0.0	-53.45	297.37	-2.59	-56.04
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968535	0	31	0.0	-52.44	279.86	-2.13	-54.57
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=N1	REAL250004968536	1	38	0.0	-58.68	321.56	-1.59	-60.27
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968538	0	34	0.0	-65.24	301.42	-1.59	-66.83
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=N1	REAL250004968539	0	36	0.0	-51.29	311.57	-0.51	-51.80
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=N1	REAL250004968540	1	38	0.0	-53.63	323.35	-1.03	-54.66
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=N1	REAL250004968541	0	34	0.0	-52.71	296.82	-2.60	-55.31
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=N1	REAL250004968542	0	35	0.0	-64.21	301.55	-1.34	-65.55
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=N1	REAL250004968543	0	38	0.0	-50.84	333.22	0.28	-50.56
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=N1	REAL250004968544	0	38	0.0	-61.75	333.09	-0.02	-61.77
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=N1	REAL250004968545	0	37	0.0	-48.94	318.71	-0.78	-49.72
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=N1	REAL250004968546	0	35	0.0	-48.33	311.20	-0.47	-48.80
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=N1	REAL250004968547	1	31	0.0	-55.07	278.91	-3.39	-58.46
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=N1	REAL250004968548	0	38	0.0	-49.47	320.89	-0.39	-49.86
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968549	0	34	0.0	-50.86	296.41	-1.52	-52.38
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=N1	REAL250004968550	1	37	0.0	-53.88	313.47	-1.64	-55.52
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=N1	REAL250004968551	0	35	0.0	-50.44	302.26	-1.13	-51.57
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=N1	REAL250004968552	0	38	0.0	-50.04	321.21	-0.49	-50.53
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=N1	REAL250004968553	1	31	0.0	-54.85	278.53	-3.34	-58.19
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=N1	REAL250004968554	1	37	0.0	-53.89	313.47	-1.65	-55.54
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=N1	REAL250004968555	0	36	0.0	-79.23	314.18	-0.54	-79.77
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=N1	REAL250004968556	0	38	0.0	-48.87	321.59	-0.30	-49.17
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968557	0	34	0.0	-50.97	301.54	-1.28	-52.25
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250004968558	0	35	0.0	-75.29	305.66	-2.15	-77.44
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968559	1	37	0.0	-54.31	319.19	-1.91	-56.22
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968560	0	34	0.0	-51.38	296.74	-1.62	-53.00
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=N1	REAL250004968561	0	34	0.0	-71.26	297.07	-2.78	-74.04
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=N1	REAL250004968562	0	38	0.0	-65.98	321.29	-0.93	-66.91
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=N1	REAL250004968563	0	34	0.0	-52.34	296.49	-2.50	-54.84
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=N1	REAL250004968564	0	34	0.0	-52.32	296.50	-2.50	-54.82
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=N1	REAL250004968565	1	35	0.0	-57.40	303.40	-2.12	-59.52
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=N1	REAL250004968566	0	38	0.0	-51.88	320.86	-0.59	-52.47
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=N1	REAL250004968567	0	35	0.0	-71.59	313.48	-2.98	-74.57
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=N1	REAL250004968568	0	37	0.0	-74.21	319.14	-1.93	-76.14
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=N1	REAL250004968569	0	37	0.0	-50.24	312.10	-1.97	-52.21
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968570	1	34	0.0	-53.38	297.36	-2.58	-55.96
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=N1	REAL250004968571	0	38	0.0	-50.28	322.25	-0.75	-51.03
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=N1	REAL250004968573	0	35	0.0	-58.48	304.68	-1.66	-60.14
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968574	0	35	0.0	-69.90	311.67	-3.16	-73.06
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968575	0	33	0.0	-52.92	307.29	-0.79	-53.71
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CCC1	REAL250004968576	0	38	0.0	-55.12	319.29	-0.40	-55.52
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968577	0	37	0.0	-49.64	318.43	-0.78	-50.42
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=N1	REAL250004968578	0	38	0.0	-46.99	328.09	0.04	-46.95
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=N1	REAL250004968579	0	38	0.0	-74.33	322.17	-0.62	-74.95
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=N1	REAL250004968580	0	38	0.0	-53.10	320.09	-1.45	-54.55
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=N1	REAL250004968581	1	38	0.0	-53.68	328.80	-1.03	-54.71
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=N1	REAL250004968582	1	38	0.0	-54.93	325.23	-1.25	-56.18
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968583	0	37	0.0	-66.23	318.81	-0.90	-67.13
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968584	0	37	0.0	-50.96	315.55	-0.91	-51.87
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=N1	REAL250004968585	0	35	0.0	-74.24	305.09	-2.18	-76.42
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=N1	REAL250004968586	0	37	0.0	-72.54	313.36	-2.14	-74.68
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=N1	REAL250004968587	0	38	0.0	-53.49	317.67	-0.58	-54.07
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=N1	REAL250004968588	1	35	0.0	-54.06	308.05	-1.70	-55.76
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=N1	REAL250004968589	0	37	0.0	-77.92	318.34	-2.15	-80.07
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968590	0	34	0.0	-50.91	296.42	-1.53	-52.44
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CC1	REAL250004968591	0	35	0.0	-55.07	308.36	-0.91	-55.98
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=N1	REAL250004968593	0	38	0.0	-78.96	323.10	-1.64	-80.60
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=N1	REAL250004968594	0	33	0.0	-73.48	296.57	-1.46	-74.94
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=N1	REAL250004968595	0	36	0.0	-72.13	311.75	-0.52	-72.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968596	1	35	0.0	-53.92	310.93	-2.14	-56.06
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=N1	REAL250004968599	0	38	0.0	-69.05	320.63	-0.68	-69.73
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=N1	REAL250004968600	0	38	0.0	-50.59	326.45	-0.96	-51.55
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=N1	REAL250004968601	0	38	0.0	-50.56	326.43	-0.96	-51.52
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=N1	REAL250004968602	0	38	0.0	-75.72	330.11	-1.45	-77.17
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=N1	REAL250004968603	0	38	0.0	-78.81	326.48	-1.44	-80.25
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=N1	REAL250004968604	0	38	0.0	-60.95	321.99	-1.72	-62.67
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=N1	REAL250004968605	0	38	0.0	-72.29	327.75	-1.12	-73.41
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968606	0	37	0.0	-62.83	323.10	-0.74	-63.57
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=N1	REAL250004968607	1	36	0.0	-56.67	313.62	-1.66	-58.33
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=N1	REAL250004968608	0	34	0.0	-75.63	307.64	-2.63	-78.26
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968609	0	38	0.0	-62.42	335.90	-0.18	-62.60
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=N1	REAL250004968611	0	38	0.0	-66.24	320.86	-1.47	-67.71
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=N1	REAL250004968612	0	36	0.0	-77.58	318.29	-1.55	-79.13
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968617	0	37	0.0	-51.39	314.95	-1.70	-53.09
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968618	0	37	0.0	-51.40	314.95	-1.70	-53.10
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=N1	REAL250004968619	0	38	0.0	-63.91	321.84	-1.57	-65.48
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968621	1	37	0.0	-53.85	318.86	-1.81	-55.66
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=N1	REAL250004968622	0	38	0.0	-53.36	321.79	-1.25	-54.61
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=N1	REAL250004968623	0	32	0.0	-72.35	289.69	-2.61	-74.96
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=N1	REAL250004968624	0	38	0.0	-76.04	325.24	-1.73	-77.77
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=N1	REAL250004968625	0	36	0.0	-85.01	316.71	-1.43	-86.44
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=N1	REAL250004968626	0	36	0.0	-68.16	311.93	-0.73	-68.89
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=N1	REAL250004968627	0	38	0.0	-63.26	322.92	-0.74	-64.00
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968628	1	31	0.0	-48.29	283.15	-2.26	-50.55
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968630	0	31	0.0	-45.17	283.78	-0.90	-46.07
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968631	1	31	0.0	-48.10	283.16	-2.26	-50.36
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968632	1	31	0.0	-48.04	282.78	-2.19	-50.23
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968633	0	33	0.0	-67.05	299.37	-2.30	-69.35
CN1N=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1Cl	REAL250004968634	0	31	0.0	-49.05	293.86	-2.47	-51.52
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968635	0	33	0.0	-41.85	294.37	-2.26	-44.11
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1Cl	REAL250004968636	0	31	0.0	-56.92	290.58	-2.31	-59.23
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1Cl	REAL250004968637	0	31	0.0	-41.75	286.37	-1.53	-43.28
CN1N=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1Cl	REAL250004968638	0	30	0.0	-65.20	285.69	-2.95	-68.15
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968639	1	27	0.0	-46.26	263.75	-3.77	-50.03
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968640	1	33	0.0	-45.18	298.31	-2.03	-47.21
CN1N=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1Cl	REAL250004968641	0	33	0.0	-70.20	307.19	-2.16	-72.36
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968642	1	30	0.0	-44.81	282.21	-2.96	-47.77
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968644	0	27	0.0	-43.34	264.38	-2.41	-45.75
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968646	0	30	0.0	-55.04	285.93	-1.87	-56.91
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968647	0	30	0.0	-43.48	281.34	-2.88	-46.36
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1Cl	REAL250004968648	0	31	0.0	-57.09	287.42	-1.75	-58.84
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968649	0	33	0.0	-39.75	303.23	-1.06	-40.81
CN1N=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1Cl	REAL250004968650	0	31	0.0	-39.70	296.08	-0.85	-40.55
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968651	1	27	0.0	-46.13	263.78	-3.77	-49.90
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968652	0	30	0.0	-42.06	281.26	-1.90	-43.96
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968653	1	33	0.0	-44.75	298.33	-2.02	-46.77
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1Cl	REAL250004968654	0	31	0.0	-42.73	287.56	-1.58	-44.31
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968655	1	27	0.0	-46.25	263.76	-3.77	-50.02
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968656	1	33	0.0	-45.43	297.05	-2.36	-47.79
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968657	0	30	0.0	-41.67	286.06	-1.56	-43.23
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1Cl	REAL250004968658	0	31	0.0	-64.82	290.51	-2.53	-67.35
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968659	1	33	0.0	-45.03	303.70	-2.20	-47.23
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968660	0	30	0.0	-42.04	281.26	-1.91	-43.95
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968661	0	30	0.0	-60.79	281.58	-3.06	-63.85
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968662	0	30	0.0	-43.44	281.38	-2.88	-46.32
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968663	0	30	0.0	-43.19	281.34	-2.88	-46.07
CN1N=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1Cl	REAL250004968664	1	31	0.0	-48.49	287.92	-2.38	-50.87
CN1N=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1Cl	REAL250004968665	0	31	0.0	-61.20	297.99	-3.27	-64.47
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968666	0	33	0.0	-63.94	303.66	-2.22	-66.16
CN1N=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1Cl	REAL250004968667	0	33	0.0	-40.81	296.61	-2.25	-43.06
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968668	1	30	0.0	-44.57	282.20	-2.96	-47.53
CN1N=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1Cl	REAL250004968670	0	31	0.0	-53.84	288.94	-2.01	-55.85
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968671	0	31	0.0	-60.87	296.65	-3.53	-64.40
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968672	0	29	0.0	-43.50	291.81	-1.07	-44.57
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968673	0	33	0.0	-40.32	302.94	-1.06	-41.38
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968674	0	33	0.0	-55.81	303.32	-1.18	-56.99
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968675	0	33	0.0	-41.02	298.51	-1.11	-42.13
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1Cl	REAL250004968676	0	31	0.0	-63.57	289.94	-2.56	-66.13
CN1N=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1Cl	REAL250004968677	0	33	0.0	-61.82	297.87	-2.45	-64.27
CN1N=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1Cl	REAL250004968678	1	31	0.0	-45.04	292.89	-2.08	-47.12
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968679	0	33	0.0	-66.86	302.86	-2.44	-69.30
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968680	0	30	0.0	-42.01	281.27	-1.91	-43.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)N=C2)CC1	REAL250004968681	0	31	0.0	-47.53	292.01	-0.98	-48.51
CN1N=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1Cl	REAL250004968682	0	29	0.0	-64.06	281.42	-1.81	-65.87
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968683	1	31	0.0	-42.57	296.52	-2.44	-45.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968686	0	33	0.0	-52.81	307.61	-1.02	-53.83
CN1N=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1Cl	REAL250004968687	0	30	0.0	-65.81	292.16	-2.91	-68.72
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968693	0	33	0.0	-42.57	299.79	-2.08	-44.65
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968694	0	33	0.0	-42.23	299.83	-2.08	-44.31
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968696	1	33	0.0	-45.06	303.71	-2.20	-47.26
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1Cl	REAL250004968697	0	28	0.0	-62.45	274.55	-2.99	-65.44
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968698	1	36	0.0	-48.84	300.14	-0.31	-49.15
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968699	1	36	0.0	-49.32	301.27	-0.37	-49.69
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968700	0	36	0.0	-44.93	300.22	-0.14	-45.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004968701	0	34	0.0	-42.18	286.82	0.38	-41.80
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968702	0	36	0.0	-45.09	301.21	-0.17	-45.26
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004968703	0	38	0.0	-61.16	305.94	0.51	-60.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004968704	0	37	0.0	-40.88	303.22	1.19	-39.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004968705	0	35	0.0	-71.36	297.82	-0.09	-71.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCCC1	REAL250004968706	0	37	0.0	-46.82	299.14	1.05	-45.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004968707	0	35	0.0	-46.45	290.55	0.78	-45.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004968709	0	32	0.0	-47.56	275.81	-0.10	-47.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004968710	0	35	0.0	-47.36	293.28	0.39	-46.97
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004968711	0	38	0.0	-67.12	307.64	1.44	-65.68
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968712	1	34	0.0	-47.46	296.51	-0.50	-47.96
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968713	0	39	0.0	-44.93	321.72	0.64	-44.29
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968714	0	39	0.0	-43.76	321.72	0.64	-43.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004968715	0	37	0.0	-60.84	309.55	1.19	-59.65
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968716	0	34	0.0	-54.78	285.20	0.16	-54.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004968717	0	35	0.0	-72.40	290.41	1.05	-71.35
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968718	0	33	0.0	-69.07	279.36	-1.17	-70.24
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968719	0	39	0.0	-49.06	308.48	-0.41	-49.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004968720	0	37	0.0	-60.00	301.29	0.39	-59.61
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004968721	1	37	0.0	-58.02	326.03	0.24	-57.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004968722	0	31	0.0	-51.02	272.77	-1.29	-52.31
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968723	0	33	0.0	-44.84	277.74	-1.24	-46.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004968724	0	32	0.0	-78.38	281.50	-0.80	-79.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004968725	0	34	0.0	-47.30	287.41	-0.28	-47.58
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)[NH3+]	REAL250004968726	0	39	0.0	-63.93	309.62	0.33	-63.60
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004968727	1	34	0.0	-53.59	304.54	-0.55	-54.14
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004968728	0	37	0.0	-69.17	301.12	-0.10	-69.27
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004968729	0	38	0.0	-52.02	313.87	1.53	-50.49
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC[NH2+]1	REAL250004968730	0	37	0.0	-44.58	300.11	1.36	-43.22
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968731	0	34	0.0	-62.13	293.39	0.35	-61.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004968732	0	31	0.0	-76.71	285.37	-1.40	-78.11
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968734	0	34	0.0	-59.72	290.47	-1.74	-61.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004968735	0	34	0.0	-63.05	294.23	-0.58	-63.63
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004968736	0	35	0.0	-82.26	302.60	-0.08	-82.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004968737	1	38	0.0	-47.36	313.17	0.67	-46.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004968738	0	36	0.0	-80.73	314.04	1.56	-79.17
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968739	0	37	0.0	-58.95	307.32	1.00	-57.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004968740	0	34	0.0	-71.60	290.66	-0.58	-72.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004968741	0	34	0.0	-63.27	290.55	0.20	-63.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004968742	0	35	0.0	-49.90	293.04	-2.56	-52.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004968744	0	34	0.0	-39.32	281.27	-0.54	-39.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004968745	0	37	0.0	-69.88	307.30	-0.23	-70.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004968746	0	37	0.0	-49.69	294.92	-0.09	-49.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004968747	0	37	0.0	-59.63	299.35	-0.36	-59.99
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004968748	0	37	0.0	-70.31	306.59	-0.07	-70.38
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC[NH2+]1	REAL250004968749	0	37	0.0	-64.33	307.67	0.83	-63.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004968750	0	31	0.0	-59.14	270.57	-1.18	-60.32
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004968751	0	36	0.0	-59.60	295.69	1.00	-58.60
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004968752	0	38	0.0	-38.67	317.48	1.81	-36.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004968753	0	38	0.0	-50.85	312.86	0.70	-50.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004968754	0	35	0.0	-66.43	293.07	-1.10	-67.53
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004968755	0	32	0.0	-45.98	277.25	0.31	-45.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004968756	0	38	0.0	-72.30	320.04	1.56	-70.74
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004968757	0	32	0.0	-49.39	273.55	-1.38	-50.77
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)OC(C[NH3+])=C1	REAL250004968759	0	34	0.0	-78.97	302.96	-0.71	-79.68
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004968760	0	34	0.0	-49.37	299.67	-1.38	-50.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004968761	0	37	0.0	-54.38	318.22	1.71	-52.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004968762	0	38	0.0	-58.61	315.66	1.53	-57.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004968763	1	30	0.0	-58.31	275.99	-4.91	-63.22
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004968764	0	31	0.0	-60.51	282.01	-1.06	-61.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004968765	0	38	0.0	-57.94	307.02	1.13	-56.81
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968766	0	38	0.0	-53.41	319.96	1.45	-51.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004968767	0	32	0.0	-42.03	268.16	0.19	-41.84
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968768	0	37	0.0	-54.78	306.80	0.76	-54.02
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004968769	0	35	0.0	-40.62	282.82	1.41	-39.21
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004968770	0	35	0.0	-58.93	284.35	0.36	-58.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004968771	0	35	0.0	-45.96	291.04	1.02	-44.94
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004968772	0	31	0.0	-43.09	265.29	-0.35	-43.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004968773	0	34	0.0	-66.41	285.21	0.20	-66.21
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004968776	0	34	0.0	-86.10	303.13	0.50	-85.60
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004968777	0	34	0.0	-61.05	284.09	0.21	-60.84
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968778	1	33	0.0	-46.32	278.31	-0.89	-47.21
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968779	1	36	0.0	-46.07	300.85	-0.58	-46.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004968780	0	33	0.0	-71.87	287.19	-1.03	-72.90
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968783	0	39	0.0	-44.67	317.03	1.51	-43.16
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004968785	0	39	0.0	-75.67	330.18	0.53	-75.14
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004968787	1	34	0.0	-50.16	285.03	-0.70	-50.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004968788	0	34	0.0	-77.60	303.20	0.47	-77.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004968789	0	36	0.0	-73.53	308.68	-0.25	-73.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004968794	0	37	0.0	-64.26	302.93	0.91	-63.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004968795	0	32	0.0	-40.63	275.65	0.30	-40.33
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004968796	1	34	0.0	-49.16	289.64	-0.33	-49.49
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968797	1	36	0.0	-46.78	299.14	-0.47	-47.25
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004968798	0	31	0.0	-58.44	266.34	-0.58	-59.02
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004968799	0	38	0.0	-64.42	314.85	1.42	-63.00
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004968800	0	31	0.0	-67.04	281.60	-4.75	-71.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004968801	0	36	0.0	-64.85	300.07	-1.99	-66.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004968802	0	34	0.0	-44.08	297.67	1.15	-42.93
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004968803	0	37	0.0	-61.73	299.27	-0.31	-62.04
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004968804	0	34	0.0	-53.85	297.54	0.85	-53.00
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968806	0	33	0.0	-41.47	283.22	0.08	-41.39
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968807	0	36	0.0	-53.42	304.78	0.64	-52.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004968808	0	31	0.0	-42.02	275.96	0.30	-41.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004968809	0	34	0.0	-41.71	284.19	0.48	-41.23
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968810	1	34	0.0	-50.72	306.88	-0.58	-51.30
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968811	1	33	0.0	-47.61	277.32	-1.20	-48.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004968812	0	31	0.0	-43.88	266.48	-0.41	-44.29
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004968814	0	34	0.0	-42.02	285.28	0.43	-41.59
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968815	1	34	0.0	-51.05	308.32	-0.66	-51.71
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968816	1	33	0.0	-47.77	279.70	-0.95	-48.72
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968817	1	36	0.0	-48.02	297.71	-0.32	-48.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004968818	0	32	0.0	-70.63	279.01	0.21	-70.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004968819	0	34	0.0	-42.57	285.51	0.49	-42.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004968820	0	32	0.0	-62.50	276.28	-0.96	-63.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004968821	0	31	0.0	-67.30	269.49	-1.36	-68.66
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968822	1	33	0.0	-47.43	283.70	-1.07	-48.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004968823	1	29	0.0	-42.94	267.06	-0.51	-43.45
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968824	1	34	0.0	-48.65	295.87	-2.77	-51.42
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968825	1	36	0.0	-47.47	305.20	-0.29	-47.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004968827	0	37	0.0	-67.63	304.32	0.84	-66.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004968828	0	37	0.0	-56.58	297.94	0.63	-55.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004968829	0	37	0.0	-47.02	298.91	0.83	-46.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004968830	0	34	0.0	-53.20	284.38	-0.05	-53.25
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC[NH2+]C1	REAL250004968831	0	37	0.0	-52.64	299.35	1.22	-51.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004968833	0	37	0.0	-77.09	305.80	-0.14	-77.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004968834	0	37	0.0	-61.07	299.30	-0.31	-61.38
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968835	0	36	0.0	-43.67	296.44	-0.44	-44.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004968837	1	31	0.0	-49.23	266.87	-1.23	-50.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004968838	1	32	0.0	-42.77	277.80	-2.01	-44.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004968839	0	34	0.0	-46.44	287.09	0.11	-46.33
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004968840	0	35	0.0	-43.45	295.69	-1.27	-44.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004968841	1	32	0.0	-41.92	275.34	-1.91	-43.83
CN1C=NC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004968843	0	31	0.0	-63.43	277.99	-2.14	-65.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004968844	0	36	0.0	-63.04	300.05	-0.65	-63.69
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968845	0	33	0.0	-64.95	283.65	-1.09	-66.04
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC[NH2+]1	REAL250004968846	0	38	0.0	-48.05	317.88	1.61	-46.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004968847	0	37	0.0	-41.11	295.87	1.00	-40.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004968848	0	33	0.0	-43.98	276.55	-1.14	-45.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004968850	0	31	0.0	-79.73	287.52	-1.50	-81.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004968851	0	35	0.0	-46.05	291.84	0.39	-45.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004968852	0	31	0.0	-57.28	271.49	-0.53	-57.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004968853	0	36	0.0	-61.90	297.18	-2.20	-64.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004968854	0	34	0.0	-42.60	286.03	0.04	-42.56
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004968857	0	35	0.0	-60.93	296.16	0.59	-60.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004968859	0	36	0.0	-69.63	290.63	-0.60	-70.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004968860	0	35	0.0	-66.03	296.33	0.83	-65.20
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004968861	0	31	0.0	-56.12	267.89	-0.83	-56.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968862	0	31	0.0	-63.51	278.05	-2.46	-65.97
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968863	0	29	0.0	-45.25	271.81	0.06	-45.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004968864	0	38	0.0	-47.69	319.76	1.81	-45.88
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004968865	0	32	0.0	-69.29	293.54	-2.33	-71.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004968869	0	38	0.0	-54.49	319.02	-0.84	-55.33
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968870	1	39	0.0	-46.86	319.08	0.09	-46.77
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968871	0	36	0.0	-42.91	305.34	1.00	-41.91
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004968872	0	34	0.0	-46.72	282.81	0.44	-46.28
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968873	0	33	0.0	-42.05	282.94	0.06	-41.99
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968874	0	36	0.0	-41.74	304.44	0.83	-40.91
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968875	0	34	0.0	-40.45	292.86	0.81	-39.64
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004968876	0	35	0.0	-70.78	298.65	-0.53	-71.31
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968877	0	37	0.0	-44.61	294.33	1.03	-43.58
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004968878	0	33	0.0	-85.47	301.69	-3.11	-88.58
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004968879	0	34	0.0	-65.07	285.64	0.26	-64.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004968880	0	32	0.0	-62.49	276.27	-0.96	-63.45
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004968882	0	34	0.0	-47.31	287.54	-0.70	-48.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004968883	0	35	0.0	-48.46	291.28	-1.35	-49.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004968884	1	34	0.0	-47.45	293.58	-0.26	-47.71
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004968885	0	37	0.0	-65.80	308.06	1.00	-64.80
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968887	1	37	0.0	-48.07	318.01	0.28	-47.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004968888	0	32	0.0	-62.78	277.34	-1.01	-63.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004968889	0	39	0.0	-42.27	309.85	0.05	-42.22
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004968890	0	37	0.0	-49.77	297.88	0.70	-49.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004968891	1	34	0.0	-48.42	290.02	-0.47	-48.89
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968892	0	33	0.0	-57.39	283.33	-0.05	-57.44
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968894	0	33	0.0	-45.04	277.52	-0.08	-45.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004968895	0	31	0.0	-66.56	271.32	-1.49	-68.05
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004968896	0	37	0.0	-46.83	296.96	1.03	-45.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004968897	0	33	0.0	-63.66	277.87	-1.32	-64.98
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004968899	0	34	0.0	-45.73	293.59	0.63	-45.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004968900	0	37	0.0	-69.61	295.46	0.69	-68.92
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968901	0	37	0.0	-42.96	305.52	1.01	-41.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004968902	0	37	0.0	-58.03	294.86	0.88	-57.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004968903	0	33	0.0	-69.31	298.53	-1.38	-70.69
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968904	0	36	0.0	-66.75	308.92	0.85	-65.90
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968907	1	39	0.0	-47.73	322.77	0.23	-47.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004968908	0	37	0.0	-54.66	300.90	-0.25	-54.91
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004968909	0	38	0.0	-41.54	301.87	1.37	-40.17
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004968910	0	39	0.0	-42.05	308.78	0.09	-41.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004968911	1	29	0.0	-42.96	267.07	-0.52	-43.48
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968912	0	34	0.0	-44.76	286.06	0.19	-44.57
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968914	1	37	0.0	-50.20	304.86	-0.03	-50.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004968915	1	35	0.0	-55.64	291.42	-2.29	-57.93
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968916	0	39	0.0	-44.75	314.37	0.22	-44.53
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004968918	0	32	0.0	-44.17	273.38	-3.18	-47.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004968919	1	33	0.0	-50.62	276.75	-1.29	-51.91
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968920	0	34	0.0	-42.27	293.17	-2.58	-44.85
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004968921	0	35	0.0	-59.36	293.97	0.94	-58.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004968922	1	31	0.0	-46.27	271.83	-0.90	-47.17
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968923	1	37	0.0	-53.39	301.64	-0.19	-53.58
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968924	0	37	0.0	-55.43	299.95	0.35	-55.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004968925	0	33	0.0	-46.24	295.41	-2.94	-49.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004968926	0	33	0.0	-77.07	298.22	-1.35	-78.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004968928	0	35	0.0	-62.54	290.61	-1.59	-64.13
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968929	0	33	0.0	-68.53	282.86	-1.31	-69.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004968930	0	38	0.0	-55.72	310.13	1.03	-54.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004968931	0	37	0.0	-60.17	309.51	1.25	-58.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004968932	0	31	0.0	-48.15	270.93	0.21	-47.94
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968933	1	36	0.0	-47.75	306.58	-0.34	-48.09
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004968935	1	35	0.0	-49.14	294.19	-4.06	-53.20
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004968937	0	33	0.0	-45.84	282.59	-1.91	-47.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004968938	0	34	0.0	-68.33	287.73	-0.77	-69.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004968939	0	29	0.0	-65.08	260.33	-0.65	-65.73
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004968941	0	32	0.0	-64.82	276.53	0.25	-64.57
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968942	1	31	0.0	-43.99	276.51	-1.31	-45.30
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004968944	0	38	0.0	-46.69	296.90	0.54	-46.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004968946	0	34	0.0	-61.30	285.15	0.16	-61.14
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004968947	0	35	0.0	-68.93	302.74	-0.07	-69.00
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004968948	0	38	0.0	-64.64	316.08	1.45	-63.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004968949	0	38	0.0	-44.99	302.63	1.08	-43.91
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004968950	0	31	0.0	-54.01	281.47	-1.46	-55.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004968951	0	38	0.0	-41.63	308.33	1.45	-40.18
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968952	0	37	0.0	-50.67	298.75	0.77	-49.90
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004968953	0	38	0.0	-41.45	318.59	1.73	-39.72
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968956	0	37	0.0	-45.65	295.41	0.99	-44.66
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968957	0	37	0.0	-61.51	305.98	0.76	-60.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004968958	0	31	0.0	-74.72	288.72	-1.24	-75.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004968959	0	34	0.0	-42.72	290.22	-0.17	-42.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004968960	0	34	0.0	-43.89	290.21	-0.17	-44.06
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004968961	0	34	0.0	-43.84	293.31	0.57	-43.27
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C[NH2+]1	REAL250004968962	0	37	0.0	-47.75	301.41	0.80	-46.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004968963	0	31	0.0	-51.59	279.81	-1.52	-53.11
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)[NH2+]C1	REAL250004968964	0	37	0.0	-41.04	305.49	0.99	-40.05
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968965	0	33	0.0	-54.21	299.79	-1.67	-55.88
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968966	1	36	0.0	-46.92	291.58	-0.66	-47.58
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004968967	0	38	0.0	-42.14	313.20	1.38	-40.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004968968	0	34	0.0	-47.25	289.68	0.05	-47.20
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)[NH2+]C1	REAL250004968969	0	37	0.0	-47.28	299.04	0.77	-46.51
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004968970	0	34	0.0	-67.53	298.94	-2.43	-69.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004968971	0	35	0.0	-44.16	294.10	1.06	-43.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004968972	0	38	0.0	-44.80	303.60	1.14	-43.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004968974	0	35	0.0	-67.70	301.50	-0.06	-67.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004968975	0	34	0.0	-66.71	294.62	-0.62	-67.33
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004968976	0	37	0.0	-72.92	312.40	0.20	-72.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004968977	0	34	0.0	-74.95	293.16	-0.74	-75.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004968978	0	34	0.0	-53.33	284.90	-0.79	-54.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004968980	0	38	0.0	-60.62	318.32	0.86	-59.76
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)[NH2+]1	REAL250004968981	0	37	0.0	-39.69	306.25	1.13	-38.56
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004968982	0	38	0.0	-40.55	301.55	0.94	-39.61
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004968983	0	38	0.0	-65.69	307.70	1.51	-64.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004968984	0	38	0.0	-61.80	307.10	1.18	-60.62
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968985	0	36	0.0	-63.85	302.11	-0.28	-64.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004968986	0	34	0.0	-64.63	292.51	-0.35	-64.98
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968987	0	33	0.0	-54.46	287.61	0.11	-54.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004968988	1	38	0.0	-50.53	308.81	0.40	-50.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004968989	0	37	0.0	-69.88	307.30	-0.23	-70.11
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CC[NH2+]C1	REAL250004968991	0	37	0.0	-65.92	303.86	0.75	-65.17
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004968992	0	37	0.0	-42.78	306.64	0.75	-42.03
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004968993	0	37	0.0	-42.11	306.61	0.74	-41.37
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004968994	0	35	0.0	-51.40	293.60	-1.95	-53.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004968995	1	32	0.0	-50.00	276.97	-0.77	-50.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004968996	0	30	0.0	-66.46	272.16	-1.78	-68.24
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968997	0	39	0.0	-57.73	314.87	0.53	-57.20
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004968998	1	37	0.0	-50.61	299.80	0.27	-50.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004969000	0	38	0.0	-46.35	309.27	1.24	-45.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004969001	0	37	0.0	-64.60	304.75	-0.26	-64.86
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969002	1	37	0.0	-49.83	317.73	-1.80	-51.63
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004969003	0	37	0.0	-43.48	309.07	0.62	-42.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004969004	0	35	0.0	-68.32	298.48	-2.44	-70.76
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969005	0	34	0.0	-54.10	300.41	0.67	-53.43
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004969006	0	37	0.0	-51.67	302.89	0.89	-50.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004969007	1	39	0.0	-44.33	311.36	0.15	-44.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004969008	0	37	0.0	-68.96	304.81	-0.13	-69.09
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004969011	0	33	0.0	-84.44	300.51	-1.50	-85.94
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004969012	1	30	0.0	-84.28	282.01	-2.27	-86.55
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004969013	0	34	0.0	-57.89	285.60	-0.78	-58.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004969014	0	38	0.0	-58.07	307.22	1.59	-56.48
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004969015	0	38	0.0	-44.17	297.81	0.51	-43.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004969016	0	38	0.0	-45.86	311.16	1.48	-44.38
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004969018	0	32	0.0	-67.36	281.78	-0.66	-68.02
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004969019	1	35	0.0	-57.57	300.00	0.12	-57.45
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969021	0	39	0.0	-45.07	318.36	0.35	-44.72
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004969022	0	35	0.0	-49.63	293.02	-0.52	-50.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004969023	0	31	0.0	-68.58	283.81	-3.28	-71.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004969023	1	31	0.0	-86.40	286.17	-3.37	-89.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004969024	0	37	0.0	-40.65	302.16	1.23	-39.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004969025	0	38	0.0	-67.73	307.98	1.07	-66.66
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969027	0	36	0.0	-43.46	293.44	-0.31	-43.77
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969028	0	36	0.0	-44.63	295.37	-0.39	-45.02
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004969029	0	37	0.0	-39.82	303.24	1.19	-38.63
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004969030	0	35	0.0	-47.33	297.58	0.40	-46.93
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969031	0	39	0.0	-46.35	317.25	0.22	-46.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004969032	0	37	0.0	-66.86	302.92	0.90	-65.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004969034	0	35	0.0	-64.88	294.71	0.75	-64.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004969035	0	38	0.0	-57.92	315.08	1.08	-56.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004969036	0	38	0.0	-60.79	311.74	2.04	-58.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004969037	0	35	0.0	-47.64	286.12	-2.38	-50.02
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969038	0	33	0.0	-44.69	278.73	-0.91	-45.60
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969039	0	33	0.0	-44.87	279.71	-0.93	-45.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004969040	0	34	0.0	-53.19	287.20	-0.84	-54.03
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004969041	1	38	0.0	-49.91	313.46	0.83	-49.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004969042	0	33	0.0	-74.55	287.70	-2.97	-77.52
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004969045	0	38	0.0	-68.85	313.40	1.23	-67.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004969047	0	34	0.0	-68.38	301.61	-1.42	-69.80
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969050	1	33	0.0	-47.79	285.08	-1.12	-48.91
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004969051	0	37	0.0	-56.41	301.25	0.57	-55.84
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969052	0	33	0.0	-68.63	287.33	-1.26	-69.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004969053	0	33	0.0	-87.30	303.52	-1.50	-88.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004969054	0	34	0.0	-49.21	285.58	-0.46	-49.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004969055	0	35	0.0	-59.15	293.14	-0.47	-59.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004969056	0	35	0.0	-72.01	292.64	0.63	-71.38
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004969057	0	35	0.0	-69.83	297.83	-2.41	-72.24
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004969058	0	38	0.0	-74.59	308.64	0.42	-74.17
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004969059	0	35	0.0	-69.70	291.36	0.89	-68.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004969060	0	38	0.0	-56.93	307.26	1.14	-55.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004969061	0	34	0.0	-65.98	288.70	-0.83	-66.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004969062	0	35	0.0	-70.06	300.58	0.07	-69.99
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004969063	1	32	0.0	-71.60	290.55	-0.29	-71.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004969064	0	38	0.0	-68.93	313.49	0.50	-68.43
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004969065	0	37	0.0	-57.74	302.20	0.48	-57.26
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004969066	0	37	0.0	-66.74	307.06	-0.27	-67.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004969067	0	35	0.0	-52.19	291.39	0.58	-51.61
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004969068	0	38	0.0	-36.01	292.58	1.77	-34.24
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004969069	0	35	0.0	-56.91	296.06	0.63	-56.28
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004969070	0	34	0.0	-77.33	296.03	-0.67	-78.00
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004969071	0	34	0.0	-68.97	297.33	-0.62	-69.59
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004969072	0	32	0.0	-75.32	280.48	-0.63	-75.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004969073	0	38	0.0	-54.83	306.64	0.31	-54.52
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004969074	0	32	0.0	-59.45	275.72	0.06	-59.39
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969076	1	35	0.0	-42.06	293.70	-1.00	-43.06
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004969077	0	35	0.0	-43.74	290.45	0.59	-43.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004969078	1	38	0.0	-49.38	308.87	1.08	-48.30
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004969079	0	34	0.0	-81.75	307.74	-1.65	-83.40
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C[NH2+]1	REAL250004969080	0	34	0.0	-56.93	286.67	0.12	-56.81
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969081	1	32	0.0	-50.45	286.64	-2.62	-53.07
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969082	1	32	0.0	-47.51	287.31	-2.87	-50.38
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969083	0	32	0.0	-46.46	287.74	-2.49	-48.95
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969084	0	30	0.0	-42.79	273.34	-1.89	-44.68
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969085	0	32	0.0	-45.36	287.74	-2.48	-47.84
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969086	0	33	0.0	-42.40	289.68	-1.10	-43.50
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)[C@H]2C[C@H]21	REAL250004969087	0	31	0.0	-74.50	284.35	-2.41	-76.91
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004969088	0	33	0.0	-47.35	286.96	-1.29	-48.64
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CCC1CC[NH2+]2	REAL250004969089	0	31	0.0	-49.82	276.99	-1.52	-51.34
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CC(C1)C[NH2+]2	REAL250004969091	0	28	0.0	-50.86	263.27	-2.43	-53.29
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CCC(C[NH2+]1)C2	REAL250004969092	0	31	0.0	-47.83	278.35	-1.85	-49.68
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969093	1	30	0.0	-48.06	283.28	-2.84	-50.90
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969094	0	35	0.0	-46.52	309.24	-1.71	-48.23
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969095	0	35	0.0	-45.42	309.24	-1.70	-47.12
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969096	0	33	0.0	-62.45	296.06	-1.14	-63.59
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969097	0	30	0.0	-56.36	272.72	-2.19	-58.55
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CCC[NH2+]CC1	REAL250004969098	0	31	0.0	-75.58	277.93	-1.30	-76.88
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969099	0	29	0.0	-70.51	266.13	-3.50	-74.01
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969100	0	35	0.0	-69.76	296.51	-2.73	-72.49
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969101	0	33	0.0	-56.23	289.14	-1.97	-58.20
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969102	0	27	0.0	-53.31	260.16	-3.64	-56.95
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969103	0	29	0.0	-44.74	264.51	-3.57	-48.31
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969104	0	28	0.0	-80.23	268.26	-3.14	-83.37
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969105	0	30	0.0	-49.15	274.87	-2.68	-51.83
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)[NH3+]	REAL250004969106	0	35	0.0	-45.33	293.27	-1.63	-46.96
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969107	1	30	0.0	-53.48	291.32	-2.88	-56.36
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969108	0	33	0.0	-72.01	288.61	-2.45	-74.46
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC[NH2+]1	REAL250004969109	0	33	0.0	-48.33	287.04	-1.42	-49.75
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969110	0	30	0.0	-63.82	278.02	-1.94	-65.76
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CO1	REAL250004969111	0	27	0.0	-79.30	273.21	-3.78	-83.08
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969113	0	30	0.0	-71.91	278.66	-4.11	-76.02
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969114	0	30	0.0	-63.70	278.83	-2.83	-66.53
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=N3)(C1)C2	REAL250004969115	0	31	0.0	-85.61	289.06	-2.39	-88.00
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969116	0	32	0.0	-83.84	300.81	-0.78	-84.62
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969117	0	33	0.0	-60.11	289.46	-1.39	-61.50
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969118	0	30	0.0	-74.54	278.18	-2.93	-77.47
O=C([N-]S(=O)(=O)C1=CSC=N1)C(F)C1CC[NH2+]C1	REAL250004969119	0	30	0.0	-56.62	276.69	-2.17	-58.79
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969120	0	31	0.0	-55.50	280.56	-4.92	-60.42
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969122	0	30	0.0	-44.39	268.76	-2.89	-47.28
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969123	0	33	0.0	-71.52	292.34	-2.47	-73.99
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969124	0	33	0.0	-49.84	281.47	-2.42	-52.26
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969125	0	33	0.0	-61.88	285.82	-2.66	-64.54
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969126	0	33	0.0	-71.52	293.51	-2.42	-73.94
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[NH2+]1	REAL250004969127	0	33	0.0	-65.39	293.05	-1.46	-66.85
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969128	0	27	0.0	-61.25	257.04	-3.48	-64.73
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2C=CC1[NH2+]C2	REAL250004969129	0	32	0.0	-63.04	283.69	-1.37	-64.41
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969130	0	31	0.0	-67.32	279.49	-3.40	-70.72
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004969131	0	28	0.0	-46.11	262.62	-1.98	-48.09
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969132	0	28	0.0	-45.13	259.90	-3.65	-48.78
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969134	0	33	0.0	-55.65	306.05	-0.67	-56.32
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=CO1	REAL250004969135	1	26	0.0	-61.22	263.51	-7.26	-68.48
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1(F)F	REAL250004969136	0	27	0.0	-63.34	268.49	-3.36	-66.70
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004969137	0	28	0.0	-45.18	255.66	-2.14	-47.32
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969138	0	33	0.0	-58.22	293.88	-1.61	-59.83
O=C([N-]S(=O)(=O)C1=CSC=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004969139	0	31	0.0	-40.91	268.75	-0.87	-41.78
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004969140	0	31	0.0	-62.77	272.10	-2.01	-64.78
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004969141	0	31	0.0	-48.58	278.59	-1.35	-49.93
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC[NH2+]1	REAL250004969142	0	27	0.0	-45.14	253.54	-2.68	-47.82
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC[NH2+]CC1	REAL250004969143	0	30	0.0	-68.42	271.72	-2.13	-70.55
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1	REAL250004969146	0	30	0.0	-89.35	289.65	-1.82	-91.17
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC[NH2+]C1	REAL250004969147	0	30	0.0	-61.41	271.92	-2.17	-63.58
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969148	1	29	0.0	-47.93	264.17	-3.55	-51.48
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969149	1	32	0.0	-47.03	287.62	-2.91	-49.94
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969150	0	29	0.0	-73.79	273.95	-3.37	-77.16
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969153	0	35	0.0	-46.70	300.20	-1.05	-47.75
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969155	0	35	0.0	-78.28	316.95	-1.80	-80.08
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004969157	1	30	0.0	-50.94	272.86	-3.09	-54.03
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969158	0	30	0.0	-80.58	289.66	-1.84	-82.42
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969159	0	32	0.0	-75.97	295.45	-2.58	-78.55
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969164	0	33	0.0	-67.32	289.39	-1.39	-68.71
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004969165	0	28	0.0	-46.28	262.82	-2.05	-48.33
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969166	1	30	0.0	-48.78	274.65	-2.58	-51.36
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969167	1	32	0.0	-47.43	285.64	-2.84	-50.27
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC[NH2+]C1	REAL250004969168	0	27	0.0	-60.46	253.41	-2.84	-63.30
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969169	0	27	0.0	-68.63	268.37	-7.09	-75.72
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969170	0	32	0.0	-66.33	285.13	-4.24	-70.57
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969171	0	30	0.0	-44.92	284.18	-1.18	-46.10
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969172	0	33	0.0	-62.19	285.80	-2.63	-64.82
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969173	0	30	0.0	-55.40	284.05	-1.48	-56.88
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969175	0	29	0.0	-41.88	269.99	-2.26	-44.14
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969176	0	32	0.0	-54.54	291.54	-1.69	-56.23
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969177	0	27	0.0	-42.84	262.49	-2.03	-44.87
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1CCCC[NH2+]1	REAL250004969178	0	30	0.0	-43.97	271.72	-1.86	-45.83
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969179	1	30	0.0	-52.17	293.39	-2.90	-55.07
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969180	1	29	0.0	-49.25	263.86	-3.51	-52.76
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CCC[NH2+]1	REAL250004969181	0	27	0.0	-46.48	253.99	-2.76	-49.24
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CCCC[NH2+]1	REAL250004969183	0	30	0.0	-43.91	271.73	-1.87	-45.78
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969184	1	30	0.0	-50.98	293.39	-2.91	-53.89
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969185	1	29	0.0	-47.88	264.77	-3.20	-51.08
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969186	1	32	0.0	-48.07	282.78	-2.57	-50.64
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004969187	0	28	0.0	-72.85	265.47	-2.09	-74.94
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969188	0	30	0.0	-43.70	272.89	-1.85	-45.55
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C[NH2+]CCO1	REAL250004969189	0	28	0.0	-64.20	264.11	-3.34	-67.54
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969190	0	27	0.0	-69.80	257.01	-3.70	-73.50
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969191	1	29	0.0	-47.51	270.47	-3.40	-50.91
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CSC[NH2+]1	REAL250004969192	1	25	0.0	-42.70	252.64	-2.85	-45.55
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969193	1	30	0.0	-49.50	282.64	-5.11	-54.61
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969194	1	32	0.0	-47.58	291.97	-2.62	-50.20
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969196	0	33	0.0	-53.71	289.33	-1.40	-55.11
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[NH2+]CC1	REAL250004969197	0	33	0.0	-56.62	285.46	-1.72	-58.34
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC[NH2+]C1	REAL250004969198	0	33	0.0	-48.08	285.43	-1.48	-49.56
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[NH2+]C1	REAL250004969199	0	30	0.0	-61.51	272.27	-2.43	-63.94
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[NH2+]C1	REAL250004969200	0	33	0.0	-54.64	286.85	-1.13	-55.77
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969201	0	33	0.0	-80.27	292.35	-2.47	-82.74
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969202	0	33	0.0	-63.14	286.12	-2.67	-65.81
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969203	0	32	0.0	-44.51	283.21	-2.77	-47.28
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004969205	1	27	0.0	-53.37	253.85	-3.60	-56.97
O=C([N-]S(=O)(=O)C1=CSC=N1)C1COCC[NH2+]1	REAL250004969206	1	28	0.0	-43.37	262.87	-4.25	-47.62
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC[NH2+]1	REAL250004969207	0	30	0.0	-48.00	272.16	-2.13	-50.13
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969208	0	31	0.0	-44.58	280.76	-3.50	-48.08
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1COCC[NH2+]1	REAL250004969209	1	28	0.0	-43.51	262.87	-4.26	-47.77
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969211	0	27	0.0	-64.76	264.76	-4.47	-69.23
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969212	0	32	0.0	-64.87	286.90	-2.95	-67.82
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969213	0	29	0.0	-66.74	270.42	-3.42	-70.16
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCCC[NH2+]1	REAL250004969214	0	33	0.0	-42.72	283.73	-1.44	-44.16
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969215	0	29	0.0	-44.36	263.31	-3.47	-47.83
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004969217	0	27	0.0	-82.61	272.59	-3.74	-86.35
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CCC(CC1)[NH2+]2	REAL250004969218	0	31	0.0	-46.01	278.68	-1.97	-47.98
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(F)CC[NH2+]C1	REAL250004969219	0	27	0.0	-59.54	258.96	-2.86	-62.40
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969220	0	32	0.0	-62.00	285.02	-4.58	-66.58
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969221	0	30	0.0	-44.12	273.55	-2.31	-46.43
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C[NH2+]CC12CC2	REAL250004969223	0	31	0.0	-62.91	283.66	-1.76	-64.67
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969225	0	32	0.0	-71.50	277.40	-2.93	-74.43
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC12CC[NH2+]C2	REAL250004969226	0	31	0.0	-69.50	282.85	-1.45	-70.95
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C[NH2+]C1	REAL250004969227	0	27	0.0	-56.73	255.72	-3.22	-59.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969228	0	27	0.0	-65.40	263.07	-4.71	-70.11
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969229	0	25	0.0	-45.50	258.57	-2.27	-47.77
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004969230	0	28	0.0	-71.40	279.99	-4.63	-76.03
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969234	0	34	0.0	-62.53	303.83	-3.20	-65.73
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969235	1	35	0.0	-46.97	305.85	-2.24	-49.21
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969236	0	32	0.0	-43.13	292.11	-1.33	-44.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004969237	0	30	0.0	-48.99	270.33	-1.91	-50.90
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969238	0	29	0.0	-42.49	269.71	-2.28	-44.77
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969239	0	32	0.0	-42.23	291.21	-1.51	-43.74
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969240	0	30	0.0	-41.52	279.38	-1.51	-43.03
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969241	0	31	0.0	-72.32	283.68	-2.77	-75.09
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969242	0	33	0.0	-47.38	281.86	-1.31	-48.69
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969243	0	30	0.0	-67.05	273.47	-2.12	-69.17
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[NH2+]CCO1	REAL250004969244	0	28	0.0	-66.39	263.80	-3.31	-69.70
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004969246	0	30	0.0	-48.21	271.39	-3.00	-51.21
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C[NH2+]CCO1	REAL250004969247	0	31	0.0	-48.71	277.80	-3.67	-52.38
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969248	1	30	0.0	-48.77	280.09	-2.58	-51.35
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969249	0	33	0.0	-70.23	296.05	-1.33	-71.56
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969251	1	33	0.0	-48.13	304.78	-2.06	-50.19
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1C[NH2+]CCO1	REAL250004969252	0	28	0.0	-66.39	263.78	-3.31	-69.70
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969253	0	35	0.0	-43.67	296.61	-2.29	-45.96
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004969254	0	33	0.0	-52.65	286.82	-1.72	-54.37
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCC1	REAL250004969255	1	30	0.0	-48.67	276.55	-2.79	-51.46
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969256	0	29	0.0	-58.67	270.09	-2.39	-61.06
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969258	0	29	0.0	-43.98	266.88	-2.39	-46.37
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969259	0	27	0.0	-68.58	256.39	-3.73	-72.31
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC[NH2+]1	REAL250004969260	0	33	0.0	-49.19	284.47	-1.32	-50.51
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969261	0	29	0.0	-65.16	264.64	-3.64	-68.80
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969263	0	30	0.0	-48.50	281.10	-1.72	-50.22
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC[NH2+]CC1	REAL250004969264	0	33	0.0	-71.32	283.30	-1.70	-73.02
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969265	0	33	0.0	-43.58	293.35	-1.37	-44.95
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCC[NH2+]C1	REAL250004969266	0	33	0.0	-62.26	282.38	-1.47	-63.73
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CC=N1	REAL250004969267	0	29	0.0	-71.06	285.30	-3.71	-74.77
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969268	0	32	0.0	-68.83	295.69	-1.49	-70.32
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969271	1	35	0.0	-47.84	309.53	-2.10	-49.94
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969272	0	33	0.0	-60.69	288.42	-2.59	-63.28
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969273	0	35	0.0	-43.64	296.30	-2.26	-45.90
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CSC[NH2+]1	REAL250004969274	1	25	0.0	-43.99	254.60	-2.86	-46.85
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969275	0	30	0.0	-45.93	274.33	-2.17	-48.10
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969277	1	33	0.0	-53.66	291.26	-2.44	-56.10
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCOC1	REAL250004969278	1	31	0.0	-54.62	276.65	-4.52	-59.14
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969279	0	35	0.0	-45.00	300.90	-2.11	-47.11
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969281	0	28	0.0	-40.56	259.85	-5.49	-46.05
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C2[NH2+]CCOC21	REAL250004969282	1	29	0.0	-61.62	271.64	-3.79	-65.41
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969283	0	30	0.0	-43.96	280.69	-4.92	-48.88
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C2CCC[NH2+]C21	REAL250004969284	0	31	0.0	-46.13	268.71	-1.10	-47.23
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969285	1	27	0.0	-51.84	256.25	-3.40	-55.24
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969286	1	33	0.0	-52.99	286.68	-2.42	-55.41
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969287	0	33	0.0	-61.01	288.09	-1.95	-62.96
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969288	0	29	0.0	-79.43	284.68	-3.65	-83.08
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969290	0	31	0.0	-76.25	284.44	-3.64	-79.89
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969291	0	29	0.0	-70.35	269.62	-3.64	-73.99
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969292	0	33	0.0	-61.76	296.05	-1.08	-62.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969293	0	27	0.0	-50.65	258.31	-2.16	-52.81
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969294	1	32	0.0	-48.95	291.66	-2.59	-51.54
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[C@H](O)C1	REAL250004969296	1	31	0.0	-52.29	281.67	-6.40	-58.69
O=C([N-]S(=O)(=O)C1=CSC=N1)C12COC(C[NH2+]1)C2	REAL250004969298	0	29	0.0	-47.50	268.87	-4.19	-51.69
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969299	0	30	0.0	-70.87	273.33	-3.11	-73.98
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC[NH2+]C1	REAL250004969300	0	25	0.0	-68.16	247.86	-3.02	-71.18
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CCC[NH2+]C1	REAL250004969301	0	28	0.0	-67.00	263.04	-2.08	-69.08
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969302	1	27	0.0	-47.22	262.21	-3.63	-50.85
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1CCC[NH2+]C1	REAL250004969305	0	30	0.0	-61.39	271.75	-2.17	-63.56
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969306	0	31	0.0	-71.04	289.51	-2.41	-73.45
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CO1	REAL250004969307	0	27	0.0	-56.99	268.99	-3.81	-60.80
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969308	0	33	0.0	-48.90	286.26	-1.57	-50.47
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969311	0	33	0.0	-46.74	281.87	-1.32	-48.06
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969312	0	33	0.0	-63.79	292.44	-1.54	-65.33
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969313	0	27	0.0	-76.72	275.48	-3.58	-80.30
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969314	0	30	0.0	-44.09	273.55	-2.31	-46.40
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969315	0	30	0.0	-43.89	278.04	-2.55	-46.44
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969316	0	30	0.0	-45.15	279.77	-1.72	-46.87
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C[NH2+]1	REAL250004969317	0	33	0.0	-47.73	286.74	-1.48	-49.21
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)OC=C1	REAL250004969318	0	27	0.0	-54.49	267.33	-3.86	-58.35
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)[NH2+]C1	REAL250004969319	0	33	0.0	-48.45	285.50	-1.54	-49.99
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969320	1	32	0.0	-47.66	278.35	-3.00	-50.66
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(CF)CC[NH2+]C1	REAL250004969321	0	30	0.0	-59.02	278.73	-2.26	-61.28
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)[NH2+]C1	REAL250004969322	0	33	0.0	-49.36	285.50	-1.52	-50.88
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969323	0	30	0.0	-69.60	285.71	-4.76	-74.36
O=C([N-]S(=O)(=O)C1=CSC=N1)C1[NH2+]CCC12CC2	REAL250004969324	0	31	0.0	-46.42	281.74	-1.31	-47.73
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969326	0	31	0.0	-71.71	289.13	-2.34	-74.05
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969327	0	30	0.0	-68.19	281.39	-2.96	-71.15
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969328	0	33	0.0	-76.01	299.94	-2.14	-78.15
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969329	0	30	0.0	-73.75	277.78	-3.00	-76.75
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004969330	0	30	0.0	-55.20	272.42	-3.12	-58.32
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)[NH2+]1	REAL250004969332	0	33	0.0	-41.31	292.71	-1.16	-42.47
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969333	0	32	0.0	-65.44	288.87	-2.61	-68.05
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969334	0	30	0.0	-66.93	279.04	-2.67	-69.60
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969335	0	29	0.0	-55.24	274.38	-2.22	-57.46
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969336	0	33	0.0	-71.52	292.34	-2.47	-73.99
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC[NH2+]C1	REAL250004969338	0	33	0.0	-69.13	292.17	-1.64	-70.77
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969339	0	33	0.0	-44.87	293.99	-1.68	-46.55
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969340	0	33	0.0	-44.02	294.13	-1.59	-45.61
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCO1	REAL250004969341	0	31	0.0	-52.66	281.11	-4.30	-56.96
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC=CC1	REAL250004969342	1	28	0.0	-51.89	264.48	-3.11	-55.00
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969343	0	26	0.0	-68.88	258.92	-4.12	-73.00
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969344	0	35	0.0	-58.56	302.02	-1.78	-60.34
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCCC1	REAL250004969345	1	33	0.0	-51.32	286.51	-2.04	-53.36
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[C@@H]([NH3+])C1	REAL250004969347	0	33	0.0	-69.98	292.67	-2.60	-72.58
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969348	1	33	0.0	-49.82	304.50	-4.14	-53.96
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969349	0	33	0.0	-43.43	294.45	-1.66	-45.09
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)CO1	REAL250004969350	0	31	0.0	-69.57	285.93	-4.69	-74.26
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969351	0	30	0.0	-55.13	287.18	-1.67	-56.80
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969352	0	33	0.0	-69.49	289.37	-1.40	-70.89
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969353	1	35	0.0	-45.43	298.76	-2.19	-47.62
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969354	0	33	0.0	-71.45	292.34	-2.48	-73.93
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969356	0	29	0.0	-86.65	285.59	-3.74	-90.39
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=NO1	REAL250004969358	1	26	0.0	-86.32	267.08	-4.50	-90.82
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969359	0	30	0.0	-60.03	273.18	-3.12	-63.15
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CSC=N3)C[C@@H]12	REAL250004969361	0	28	0.0	-71.97	269.28	-3.01	-74.98
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969364	0	35	0.0	-46.69	304.72	-2.14	-48.83
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004969365	0	31	0.0	-52.26	278.07	-2.77	-55.03
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969366	0	27	0.0	-71.79	271.34	-5.62	-77.41
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=NN1	REAL250004969366	1	27	0.0	-88.63	271.23	-5.62	-94.25
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969367	0	33	0.0	-41.29	289.68	-1.11	-42.40
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969369	0	32	0.0	-43.74	279.99	-2.63	-46.37
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969370	0	32	0.0	-46.21	282.89	-2.73	-48.94
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969371	0	33	0.0	-42.34	289.67	-1.11	-43.45
CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=N3)(C1)[NH2+]C2	REAL250004969372	0	31	0.0	-48.18	285.24	-2.02	-50.20
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969373	0	35	0.0	-46.56	304.89	-1.98	-48.54
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969374	0	33	0.0	-69.53	289.39	-1.39	-70.92
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C[NH2+]C2	REAL250004969376	0	31	0.0	-69.31	282.11	-1.59	-70.90
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969377	0	31	0.0	-47.73	272.68	-4.71	-52.44
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969378	0	29	0.0	-46.23	266.24	-3.26	-49.49
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969379	0	29	0.0	-45.09	266.24	-3.26	-48.35
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969380	0	30	0.0	-57.16	273.14	-3.13	-60.29
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CSC=N3)(C1)OC2	REAL250004969381	0	29	0.0	-78.21	275.21	-5.31	-83.52
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969385	1	29	0.0	-48.85	270.16	-3.37	-52.22
CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[NH2+]C1	REAL250004969386	0	33	0.0	-57.69	287.77	-1.75	-59.44
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969387	0	29	0.0	-69.69	270.55	-3.50	-73.19
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969388	0	30	0.0	-48.04	273.98	-2.60	-50.64
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969389	0	31	0.0	-59.34	279.65	-2.79	-62.13
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004969390	0	31	0.0	-74.86	279.10	-1.66	-76.52
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CO1	REAL250004969391	0	31	0.0	-70.23	284.91	-4.77	-75.00
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC[NH2+]CCC1	REAL250004969392	0	31	0.0	-72.66	277.90	-1.42	-74.08
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC([NH3+])C1	REAL250004969393	0	30	0.0	-68.97	276.52	-3.22	-72.19
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969394	0	31	0.0	-73.16	288.40	-2.31	-75.47
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=COC2=C1C[NH2+]C2	REAL250004969395	1	28	0.0	-73.29	275.61	-2.53	-75.82
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969396	0	33	0.0	-58.40	288.52	-1.79	-60.19
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004969397	0	33	0.0	-65.81	296.77	-2.53	-68.34
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC=CC1	REAL250004969398	0	31	0.0	-53.87	278.91	-1.77	-55.64
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC[NH2+]C12CC2	REAL250004969399	0	31	0.0	-59.46	283.13	-1.67	-61.13
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969400	0	30	0.0	-80.20	282.52	-2.96	-83.16
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969401	0	30	0.0	-73.26	283.77	-2.92	-76.18
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CSC=N3)C[C@H]12	REAL250004969402	0	28	0.0	-79.12	268.01	-2.98	-82.10
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C=CC[NH2+]C1	REAL250004969403	0	28	0.0	-62.08	263.24	-2.27	-64.35
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969405	1	31	0.0	-42.80	280.15	-3.29	-46.09
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004969406	0	31	0.0	-44.20	275.73	-1.63	-45.83
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C[NH2+]1	REAL250004969407	0	30	0.0	-59.54	274.17	-2.22	-61.76
CCN1N=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1Cl	REAL250004969408	0	33	0.0	-65.28	307.53	-2.08	-67.36
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1Cl	REAL250004969409	1	30	0.0	-46.14	285.59	-2.90	-49.04
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004969410	1	33	0.0	-44.72	304.03	-2.09	-46.81
CCN1N=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C)=C1Cl	REAL250004969412	0	30	0.0	-43.20	286.22	-1.54	-44.74
CCN1N=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C)=C1Cl	REAL250004969414	0	33	0.0	-55.05	307.77	-1.00	-56.05
CCN1N=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1Cl	REAL250004969415	0	33	0.0	-43.12	303.18	-2.01	-45.13
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1Cl	REAL250004969416	1	30	0.0	-46.15	285.59	-2.90	-49.05
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)=C1Cl	REAL250004969417	0	33	0.0	-42.03	303.10	-1.03	-43.06
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1Cl	REAL250004969418	1	30	0.0	-46.33	285.59	-2.90	-49.23
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004969419	0	33	0.0	-41.80	307.90	-0.69	-42.49
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)=C1Cl	REAL250004969420	0	33	0.0	-42.11	303.10	-1.03	-43.14
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1Cl	REAL250004969421	0	33	0.0	-60.81	303.42	-2.19	-63.00
CCN1N=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1Cl	REAL250004969422	0	33	0.0	-43.50	303.18	-2.01	-45.51
CCN1N=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1Cl	REAL250004969423	0	33	0.0	-43.12	303.18	-2.01	-45.13
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004969424	1	33	0.0	-44.56	304.04	-2.09	-46.65
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)=C1Cl	REAL250004969425	0	33	0.0	-42.07	303.10	-1.04	-43.11
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1Cl	REAL250004969429	0	31	0.0	-62.32	296.38	-2.12	-64.44
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004969430	0	36	0.0	-66.65	310.23	-1.07	-67.72
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969431	1	33	0.0	-47.70	287.91	-1.82	-49.52
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969432	1	36	0.0	-45.92	305.75	-1.02	-46.94
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969434	0	33	0.0	-44.70	288.92	-0.53	-45.23
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969436	0	36	0.0	-56.42	310.47	0.02	-56.40
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969437	0	36	0.0	-45.47	305.88	-1.00	-46.47
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969438	1	33	0.0	-47.76	287.30	-1.83	-49.59
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969439	0	36	0.0	-43.48	305.82	-0.01	-43.49
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969440	1	33	0.0	-47.47	287.30	-1.83	-49.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969441	0	36	0.0	-43.23	310.60	0.32	-42.91
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969442	0	36	0.0	-43.48	305.80	-0.03	-43.51
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969443	0	36	0.0	-62.15	306.12	-1.17	-63.32
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969444	0	36	0.0	-45.01	305.91	-0.99	-46.00
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969445	0	36	0.0	-45.47	305.88	-1.00	-46.47
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969446	1	36	0.0	-46.40	306.77	-1.07	-47.47
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969447	0	36	0.0	-43.44	304.81	0.03	-43.41
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004969450	0	34	0.0	-63.57	299.07	-1.10	-64.67
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004969451	1	37	0.0	-50.76	307.49	-0.06	-50.82
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL250004969453	0	37	0.0	-47.92	308.12	1.30	-46.62
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004969455	1	37	0.0	-50.58	307.10	0.00	-50.58
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004969456	1	37	0.0	-51.72	307.43	-0.07	-51.79
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004969457	0	38	0.0	-69.06	318.44	0.74	-68.32
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=CC(=O)N1	REAL250004969458	0	37	0.0	-38.77	306.49	-1.08	-39.85
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=CC(=O)N1	REAL250004969459	0	35	0.0	-44.57	296.71	-1.58	-46.15
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969460	1	37	0.0	-44.76	316.35	-1.94	-46.70
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=CC(=O)N1	REAL250004969461	0	37	0.0	-52.62	302.27	-1.43	-54.05
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=CC(=O)N1	REAL250004969462	0	36	0.0	-64.20	299.20	-2.60	-66.80
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=CC(=O)N1	REAL250004969463	0	34	0.0	-47.61	293.81	-2.87	-50.48
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=CC(=O)N1	REAL250004969464	0	36	0.0	-39.69	294.20	-2.57	-42.26
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=CC(=O)N1	REAL250004969465	0	35	0.0	-73.90	301.41	-2.32	-76.22
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=CC(=O)N1	REAL250004969466	0	37	0.0	-43.21	308.14	-1.79	-45.00
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)C1	REAL250004969467	0	37	0.0	-56.74	311.40	-1.07	-57.81
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=CC(=O)N1	REAL250004969468	0	37	0.0	-58.53	312.79	-2.06	-60.59
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=CC(=O)N1	REAL250004969469	0	37	0.0	-66.25	311.57	-2.06	-68.31
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=CC(=O)N1	REAL250004969470	0	37	0.0	-41.56	302.02	-2.06	-43.62
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=CC(=O)N1	REAL250004969471	0	34	0.0	-54.85	290.26	-2.64	-57.49
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=CC(=O)N1	REAL250004969472	0	35	0.0	-41.88	295.68	-1.06	-42.94
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=CC(=O)N1	REAL250004969473	0	35	0.0	-39.79	288.92	-1.32	-41.11
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=CC(=O)N1	REAL250004969474	0	34	0.0	-39.84	286.19	-1.83	-41.67
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=CC(=O)N1	REAL250004969475	0	37	0.0	-62.33	305.18	-1.34	-63.67
CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=CC(=O)N1	REAL250004969476	0	33	0.0	-62.42	285.52	-3.25	-65.67
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=CC(=O)N1	REAL250004969477	0	37	0.0	-56.07	304.82	-1.30	-57.37
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=CC(=O)N1	REAL250004969479	1	36	0.0	-43.16	296.84	-2.66	-45.82
CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=CC(=O)N1	REAL250004969480	0	36	0.0	-67.16	307.02	-2.46	-69.62
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969481	1	33	0.0	-43.33	282.12	-3.35	-46.68
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969483	0	30	0.0	-41.57	264.21	-2.72	-44.29
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=CC(=O)N1	REAL250004969484	1	37	0.0	-47.63	305.77	-2.22	-49.85
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969486	0	33	0.0	-52.67	285.76	-2.17	-54.84
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=CC(=O)N1	REAL250004969487	0	35	0.0	-37.88	295.58	-1.23	-39.11
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=CC(=O)N1	REAL250004969488	1	37	0.0	-45.10	308.03	-1.71	-46.81
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=CC(=O)N1	REAL250004969489	0	33	0.0	-41.31	281.18	-3.19	-44.50
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=CC(=O)N1	REAL250004969490	0	34	0.0	-52.85	286.31	-2.11	-54.96
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=CC(=O)N1	REAL250004969491	0	37	0.0	-40.30	317.57	-0.31	-40.61
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=CC(=O)N1	REAL250004969492	0	37	0.0	-49.34	317.44	-0.60	-49.94
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=CC(=O)N1	REAL250004969493	0	36	0.0	-38.24	303.06	-1.36	-39.60
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=CC(=O)N1	REAL250004969494	0	34	0.0	-38.86	295.96	-1.24	-40.10
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=CC(=O)N1	REAL250004969496	0	37	0.0	-38.72	305.09	-1.00	-39.72
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969497	0	33	0.0	-40.93	281.17	-2.30	-43.23
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=CC(=O)N1	REAL250004969498	1	36	0.0	-44.83	297.32	-2.73	-47.56
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=CC(=O)N1	REAL250004969499	0	34	0.0	-41.06	287.44	-1.97	-43.03
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=CC(=O)N1	REAL250004969500	0	37	0.0	-38.70	304.95	-1.03	-39.73
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=CC(=O)N1	REAL250004969502	1	36	0.0	-43.35	298.20	-2.40	-45.75
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=CC(=O)N1	REAL250004969503	0	35	0.0	-65.52	298.96	-1.25	-66.77
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=CC(=O)N1	REAL250004969504	0	37	0.0	-38.08	306.71	-1.02	-39.10
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969505	0	33	0.0	-40.14	285.89	-1.86	-42.00
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=CC(=O)N1	REAL250004969506	0	34	0.0	-61.81	290.18	-2.87	-64.68
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969507	1	36	0.0	-43.29	303.53	-2.50	-45.79
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969508	0	33	0.0	-40.37	281.09	-2.21	-42.58
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=CC(=O)N1	REAL250004969509	0	33	0.0	-58.27	281.41	-3.36	-61.63
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=CC(=O)N1	REAL250004969510	0	37	0.0	-52.12	305.11	-1.56	-53.68
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=CC(=O)N1	REAL250004969511	0	33	0.0	-41.65	281.25	-3.27	-44.92
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=CC(=O)N1	REAL250004969512	0	33	0.0	-42.32	281.18	-3.19	-45.51
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=CC(=O)N1	REAL250004969513	1	34	0.0	-46.76	287.76	-2.72	-49.48
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=CC(=O)N1	REAL250004969514	0	37	0.0	-42.70	305.53	-1.26	-43.96
CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=CC(=O)N1	REAL250004969515	0	34	0.0	-59.24	297.82	-3.57	-62.81
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=CC(=O)N1	REAL250004969516	0	36	0.0	-61.25	303.49	-2.52	-63.77
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=CC(=O)N1	REAL250004969517	0	36	0.0	-40.24	296.45	-2.56	-42.80
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969518	1	33	0.0	-44.22	282.11	-3.35	-47.57
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=CC(=O)N1	REAL250004969519	0	37	0.0	-41.39	307.01	-1.52	-42.91
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=CC(=O)N1	REAL250004969521	0	34	0.0	-51.97	288.78	-2.31	-54.28
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969522	0	34	0.0	-60.36	296.53	-3.92	-64.28
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969523	0	32	0.0	-42.25	291.64	-1.37	-43.62
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)CCC1	REAL250004969524	0	37	0.0	-43.99	303.65	-1.00	-44.99
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969525	0	36	0.0	-38.70	302.77	-1.38	-40.08
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=CC(=O)N1	REAL250004969526	0	37	0.0	-37.33	312.84	-0.74	-38.07
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=CC(=O)N1	REAL250004969527	0	37	0.0	-60.72	306.38	-1.25	-61.97
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=CC(=O)N1	REAL250004969528	0	37	0.0	-42.40	305.99	-2.07	-44.47
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=CC(=O)N1	REAL250004969529	1	37	0.0	-43.57	313.55	-1.79	-45.36
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=CC(=O)N1	REAL250004969530	1	37	0.0	-43.98	309.99	-2.01	-45.99
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969531	0	36	0.0	-53.29	303.16	-1.49	-54.78
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969532	0	36	0.0	-41.21	297.35	-1.51	-42.72
CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=CC(=O)N1	REAL250004969533	0	34	0.0	-62.47	289.84	-2.95	-65.42
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=CC(=O)N1	REAL250004969534	0	36	0.0	-59.06	297.70	-2.75	-61.81
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=CC(=O)N1	REAL250004969535	0	37	0.0	-41.26	302.04	-1.18	-42.44
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=CC(=O)N1	REAL250004969536	1	34	0.0	-44.77	292.81	-2.46	-47.23
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=CC(=O)N1	REAL250004969537	0	36	0.0	-64.03	302.69	-2.74	-66.77
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969538	0	33	0.0	-41.14	281.17	-2.29	-43.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)CC1	REAL250004969539	0	34	0.0	-45.07	291.83	-1.28	-46.35
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=CC(=O)N1	REAL250004969541	0	37	0.0	-64.07	307.64	-2.29	-66.36
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=CC(=O)N1	REAL250004969542	0	32	0.0	-61.64	281.33	-2.23	-63.87
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=CC(=O)N1	REAL250004969543	0	35	0.0	-60.56	296.49	-1.29	-61.85
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=CC(=O)N1	REAL250004969547	0	37	0.0	-57.38	304.81	-1.30	-58.68
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=CC(=O)N1	REAL250004969548	0	37	0.0	-41.36	307.01	-1.52	-42.88
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=CC(=O)N1	REAL250004969549	0	37	0.0	-40.07	311.18	-1.73	-41.80
CC1=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=CC(=O)N1	REAL250004969550	0	37	0.0	-62.13	314.46	-2.04	-64.17
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=CC(=O)N1	REAL250004969551	0	37	0.0	-66.46	311.16	-2.13	-68.59
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=CC(=O)N1	REAL250004969552	0	37	0.0	-49.55	306.35	-2.31	-51.86
CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=CC(=O)N1	REAL250004969553	0	37	0.0	-60.17	312.50	-1.89	-62.06
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969554	0	36	0.0	-50.51	307.45	-1.32	-51.83
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=CC(=O)N1	REAL250004969555	1	35	0.0	-46.56	297.84	-2.29	-48.85
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=CC(=O)N1	REAL250004969556	0	33	0.0	-62.28	291.99	-3.21	-65.49
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969557	0	37	0.0	-50.20	320.24	-0.76	-50.96
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=CC(=O)N1	REAL250004969559	0	37	0.0	-60.79	307.87	-2.40	-63.19
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=CC(=O)N1	REAL250004969560	0	35	0.0	-63.11	302.46	-2.17	-65.28
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969565	0	36	0.0	-40.75	299.70	-2.47	-43.22
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969566	0	36	0.0	-42.25	299.70	-2.47	-44.72
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=CC(=O)N1	REAL250004969567	0	37	0.0	-51.28	306.58	-2.28	-53.56
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969569	1	36	0.0	-44.78	303.61	-2.58	-47.36
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=CC(=O)N1	REAL250004969570	0	37	0.0	-42.25	305.19	-1.84	-44.09
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=CC(=O)N1	REAL250004969571	0	31	0.0	-59.57	274.21	-3.33	-62.90
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=CC(=O)N1	REAL250004969572	0	37	0.0	-62.81	309.60	-2.32	-65.13
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=CC(=O)N1	REAL250004969573	0	35	0.0	-71.11	301.39	-2.11	-73.22
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=CC(=O)N1	REAL250004969574	0	35	0.0	-55.17	296.45	-1.45	-56.62
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=CC(=O)N1	REAL250004969575	0	37	0.0	-54.10	307.56	-1.35	-55.45
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1C	REAL250004969576	0	37	0.0	-47.47	321.27	-3.08	-50.55
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1C	REAL250004969577	0	37	0.0	-56.07	318.06	-2.95	-59.02
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1C	REAL250004969578	0	37	0.0	-40.58	313.84	-2.18	-42.76
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1C	REAL250004969579	0	36	0.0	-64.06	313.15	-3.60	-67.66
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1C	REAL250004969580	1	33	0.0	-44.94	290.83	-4.35	-49.29
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969581	1	36	0.0	-43.62	309.66	-3.61	-47.23
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969583	0	33	0.0	-42.09	291.84	-3.06	-45.15
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969585	0	36	0.0	-53.81	313.40	-2.51	-56.32
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1C	REAL250004969586	0	36	0.0	-42.15	308.81	-3.53	-45.68
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1C	REAL250004969587	0	37	0.0	-55.48	314.41	-2.32	-57.80
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1C	REAL250004969588	0	37	0.0	-38.58	323.53	-1.50	-40.08
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1C	REAL250004969589	1	33	0.0	-45.08	291.21	-4.42	-49.50
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969590	0	36	0.0	-40.91	308.72	-2.56	-43.47
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1C	REAL250004969591	0	37	0.0	-41.39	314.99	-2.23	-43.62
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1C	REAL250004969592	1	33	0.0	-44.92	290.82	-4.35	-49.27
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969593	0	36	0.0	-40.59	313.52	-2.21	-42.80
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1C	REAL250004969594	0	37	0.0	-64.18	317.99	-3.18	-67.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969595	0	36	0.0	-40.92	308.72	-2.55	-43.47
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1C	REAL250004969596	0	36	0.0	-59.66	309.04	-3.70	-63.36
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1C	REAL250004969597	0	36	0.0	-42.45	308.80	-3.53	-45.98
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1C	REAL250004969598	0	36	0.0	-42.14	308.80	-3.53	-45.67
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1C	REAL250004969599	1	37	0.0	-48.41	314.87	-3.07	-51.48
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969600	1	36	0.0	-43.47	309.66	-3.61	-47.08
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1C	REAL250004969601	0	37	0.0	-52.78	316.41	-2.66	-55.44
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969602	0	35	0.0	-42.59	319.27	-1.71	-44.30
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1C	REAL250004969603	0	37	0.0	-62.51	317.41	-3.21	-65.72
COC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1C	REAL250004969604	1	37	0.0	-46.80	317.56	-2.87	-49.67
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969605	0	36	0.0	-40.91	308.72	-2.55	-43.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(OC)C(C)=C2)CC1	REAL250004969606	0	37	0.0	-45.83	321.63	-2.07	-47.90
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1C	REAL250004969607	0	35	0.0	-62.64	308.86	-2.47	-65.11
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969608	1	37	0.0	-43.55	322.91	-3.07	-46.62
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1C	REAL250004969612	0	34	0.0	-61.06	302.01	-3.64	-64.70
CC(C)C[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969614	0	40	0.0	-6.74	283.07	-0.81	-7.55
CC(C)C[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969615	0	40	0.0	-8.11	285.36	-0.85	-8.96
CN1C=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)C(N)=N1	REAL250004969624	0	35	0.0	-15.50	277.56	-1.47	-16.97
C=CCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969628	0	38	0.0	-7.87	283.06	-1.02	-8.89
CC(C)(C)N(C(=O)CCC1=CC=CC=C1N)S(N)(=O)=O	REAL250004969640	0	41	0.0	-8.97	315.24	1.63	-7.34
CC(C)(C)N(C(=O)C(N)CCCCC#N)S(N)(=O)=O	REAL250004969642	0	41	0.0	-13.58	310.98	-0.24	-13.82
CN1CC(C(=O)N(C(C)(C)C)S(N)(=O)=O)NCC1=O	REAL250004969645	0	39	0.0	-13.00	290.57	-3.13	-16.13
CC(C)(C)N(C(=O)C(N)CCCC#N)S(N)(=O)=O	REAL250004969649	0	38	0.0	-14.81	289.48	-1.02	-15.83
CC(C)(C)N(C(=O)C1=COC(CN)=C1)S(N)(=O)=O	REAL250004969654	1	35	0.0	-12.75	277.39	-1.78	-14.53
CN1N=CC(N)=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969655	0	35	0.0	-11.56	277.65	-2.05	-13.61
CC(C)(C)N(C(=O)C1(N)CC2(CCC2)C1)S(N)(=O)=O	REAL250004969660	0	42	0.0	-7.77	298.89	0.47	-7.30
CC(C)OC[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969667	0	41	0.0	-9.04	305.88	-2.28	-11.32
CC(C)(C)N(C(=O)C1=CC=NC2=C1CCN2)S(N)(=O)=O	REAL250004969675	0	38	0.0	-13.16	292.72	0.29	-12.87
C=C(Cl)CC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969686	0	35	0.0	-8.68	276.12	-1.19	-9.87
CC1=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)OC(CN)=C1	REAL250004969687	1	38	0.0	-9.17	293.49	-0.53	-9.70
CC(C)(C)N(C(=O)C1=C(CN)OC=N1)S(N)(=O)=O	REAL250004969691	0	34	0.0	-11.60	266.46	-3.20	-14.80
CC(C)(C)N(C(=O)C1=CC=CC(N)=C1)S(N)(=O)=O	REAL250004969702	0	35	0.0	-9.48	265.24	-1.07	-10.55
CC(C)(C)N(C(=O)C1=CC=C(N)C=C1)S(N)(=O)=O	REAL250004969703	0	35	0.0	-11.25	268.25	-0.66	-11.91
CC(C)(C)N(C(=O)[C@H](N)CC1=CC=CC=C1)S(N)(=O)=O	REAL250004969706	0	41	0.0	-8.52	305.29	0.72	-7.80
CC(C)C(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969707	0	37	0.0	-8.29	270.11	-1.28	-9.57
CC(C)CC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969708	0	40	0.0	-7.52	287.48	-0.82	-8.34
CC(C)(C)N(C(=O)C(N)CC(N)=O)S(N)(=O)=O	REAL250004969710	0	35	0.0	-14.50	264.44	-6.19	-20.69
CC(C)(C)N(C(=O)C1=CC=CC=C1N)S(N)(=O)=O	REAL250004969711	0	35	0.0	-9.91	271.34	-0.05	-9.96
CC(C)(C)N(C(=O)[C@@H](N)C1=CC=CC=C1)S(N)(=O)=O	REAL250004969713	0	38	0.0	-6.08	281.19	-0.04	-6.12
CC(C)(C)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969715	0	40	0.0	-6.43	281.08	-0.46	-6.89
CC(C)(C)N(C(=O)C1(N)CCCC1)S(N)(=O)=O	REAL250004969716	0	38	0.0	-8.76	268.48	0.16	-8.60
CC1=CC=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)C=C1N	REAL250004969720	0	38	0.0	-10.72	285.88	0.28	-10.44
CC1=CC(C(=O)N(C(C)(C)C)S(N)(=O)=O)=CC=C1N	REAL250004969721	0	38	0.0	-13.22	285.44	0.35	-12.87
CC(C)(C)N(C(=O)CC1=CC=C(N)C=C1)S(N)(=O)=O	REAL250004969722	0	38	0.0	-10.03	297.69	0.73	-9.30
CC(C)(C)N(C(=O)CC1=CC=CC(N)=C1)S(N)(=O)=O	REAL250004969723	0	38	0.0	-10.18	297.69	0.72	-9.46
CC(C)(C)N(C(=O)C1=CC=C2NCCC2=C1)S(N)(=O)=O	REAL250004969726	0	39	0.0	-11.94	295.19	1.20	-10.74
CC(C)(C)N(C(=O)C(C)(N)C1CC1)S(N)(=O)=O	REAL250004969727	0	38	0.0	-7.68	266.96	0.03	-7.65
CCCC(C)(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969728	0	40	0.0	-8.42	284.88	0.19	-8.23
CC(C)(C)N(C(=O)CNC(=O)CN)S(N)(=O)=O	REAL250004969730	1	35	0.0	-12.88	276.18	-5.40	-18.28
CC(C)(C)N(C(=O)CNC1=CC=CC=C1)S(N)(=O)=O	REAL250004969735	0	38	0.0	-7.96	295.57	1.07	-6.89
CSCC[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969740	0	38	0.0	-7.95	292.26	-1.00	-8.95
CC(C)[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969741	0	37	0.0	-7.74	263.77	-1.69	-9.43
CC(C)(C)N(C(=O)[C@H](N)C1=CC=CC=C1)S(N)(=O)=O	REAL250004969742	0	38	0.0	-8.31	288.04	-0.20	-8.51
CSCC[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969744	0	38	0.0	-8.03	293.49	-1.10	-9.13
CC(C)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969745	0	37	0.0	-8.54	264.10	-1.84	-10.38
CC[C@H](C)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969746	0	40	0.0	-6.61	288.92	-1.22	-7.83
CC(C)(C)N(C(=O)C1CNCCO1)S(N)(=O)=O	REAL250004969750	1	36	0.0	-10.85	264.77	-2.77	-13.62
CC(C)(C)N(C(=O)C(N)CC1=CC=CC=C1)S(N)(=O)=O	REAL250004969751	0	41	0.0	-8.47	305.93	0.77	-7.70
CCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969754	0	37	0.0	-6.79	269.80	-1.53	-8.32
CC(C)(C)N(C(=O)C1CSCN1)S(N)(=O)=O	REAL250004969755	0	33	0.0	-8.45	256.69	-2.16	-10.61
COCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969756	0	38	0.0	-9.36	284.83	-3.33	-12.69
CCCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969757	0	40	0.0	-6.83	293.71	-0.78	-7.61
CC(C)(C)N(C(=O)C(N)C1=CC=CC=C1)S(N)(=O)=O	REAL250004969758	0	38	0.0	-9.54	293.14	-0.04	-9.58
CC(C)(C)N(C(=O)C1=CC=C(F)C(N)=C1)S(N)(=O)=O	REAL250004969765	0	35	0.0	-11.08	276.24	0.05	-11.03
CC(C)(C)N(C(=O)C1=CC=C(N)N=C1)S(N)(=O)=O	REAL250004969769	0	34	0.0	-11.70	266.55	-1.21	-12.91
CC(C)(C)N(C(=O)C1COCCN1)S(N)(=O)=O	REAL250004969770	0	36	0.0	-8.95	261.66	-3.43	-12.38
CC(C)(C)N(C(=O)CC1COCCN1)S(N)(=O)=O	REAL250004969772	1	39	0.0	-9.56	291.58	-2.53	-12.09
CC(C)(C)N(C(=O)[C@@H]1COCCN1)S(N)(=O)=O	REAL250004969773	0	36	0.0	-8.96	262.51	-3.50	-12.46
CC(C)(C)N(C(=O)C1=CN=C(N)S1)S(N)(=O)=O	REAL250004969774	0	31	0.0	-12.51	253.38	-1.66	-14.17
CC(C)(C)N(C(=O)C1=CSC(CN)=N1)S(N)(=O)=O	REAL250004969776	0	34	0.0	-9.87	277.84	-1.57	-11.44
CC(C)(C)N(C(=O)CNCC(F)(F)F)S(N)(=O)=O	REAL250004969778	0	34	0.0	-10.42	279.73	-1.60	-12.02
CC1=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)SC(N)=N1	REAL250004969780	0	34	0.0	-12.53	271.97	-1.12	-13.65
CC(C)(C)N(C(=O)CN1CCNCC1=O)S(N)(=O)=O	REAL250004969783	0	39	0.0	-16.62	298.29	-2.69	-19.31
CC(C)(C)N(C(=O)C1=CC=C(N)C=C1O)S(N)(=O)=O	REAL250004969786	0	36	0.0	-11.76	276.87	-2.06	-13.82
CC(C)(C)N(C(=O)C1=CC=C(CN)O1)S(N)(=O)=O	REAL250004969787	1	35	0.0	-9.35	275.22	-1.08	-10.43
CC(C)(C)N(C(=O)C1=CC=C(F)C=C1N)S(N)(=O)=O	REAL250004969793	0	35	0.0	-9.73	277.74	0.02	-9.71
COCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969794	0	35	0.0	-8.95	264.19	-4.07	-13.02
CC1=CC=CC=C1C(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969795	0	41	0.0	-9.62	304.61	0.69	-8.93
CC1=CC=C(C(N)C(=O)N(C(C)(C)C)S(N)(=O)=O)C=C1	REAL250004969796	0	41	0.0	-8.97	312.12	0.31	-8.66
CC(C)(C)N(C(=O)C(N)CC(F)F)S(N)(=O)=O	REAL250004969798	0	34	0.0	-8.30	261.00	-1.95	-10.25
CC(C)(C)N(C(=O)C1=CN=C(CN)N=C1)S(N)(=O)=O	REAL250004969804	1	36	0.0	-8.79	280.43	-3.85	-12.64
CN1N=C(N)C=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969805	0	35	0.0	-10.06	264.76	-1.70	-11.76
CN1N=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)C=C1N	REAL250004969806	0	35	0.0	-12.46	273.28	-0.47	-12.93
CC1=CC=C(N)C=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969807	0	38	0.0	-10.72	294.58	0.37	-10.35
CCC(C)CC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969810	0	43	0.0	-7.96	304.53	-0.25	-8.21
CC(C)(C)N(C(=O)C(N)C1=CSC=N1)S(N)(=O)=O	REAL250004969816	0	34	0.0	-9.12	275.09	-3.21	-12.33
CC(C)(C)N(C(=O)[C@@H]1CNCCO1)S(N)(=O)=O	REAL250004969821	1	36	0.0	-9.88	265.04	-2.74	-12.62
CC(C)(C)N(C(=O)C1=CC=CC(N)=N1)S(N)(=O)=O	REAL250004969822	0	34	0.0	-10.62	264.24	0.83	-9.79
CC(C)(C)N(C(=O)C1(C)CNCCO1)S(N)(=O)=O	REAL250004969824	1	39	0.0	-8.02	267.80	-1.36	-9.38
CC(C)(C)N(C(=O)C1CNC2=CC=CC=C21)S(N)(=O)=O	REAL250004969825	0	39	0.0	-9.92	294.26	1.17	-8.75
CC(C)(C)N(C(=O)C(N)CC1CC1)S(N)(=O)=O	REAL250004969826	0	38	0.0	-7.39	283.84	-0.74	-8.13
CC(C)(C)N(C(=O)C1=CN=C(N)C=N1)S(N)(=O)=O	REAL250004969829	0	33	0.0	-11.47	259.01	-1.01	-12.48
C=CCCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969830	0	41	0.0	-7.88	303.00	-0.18	-8.06
CC(C)(C)N(C(=O)[C@H]1CNCCO1)S(N)(=O)=O	REAL250004969831	1	36	0.0	-11.55	263.84	-2.77	-14.32
CC(C)(C)N(C(=O)C(N)C1CCC1)S(N)(=O)=O	REAL250004969834	0	38	0.0	-8.58	271.41	-0.98	-9.56
CC(C)(C)N(C(=O)CC1=CC=CC=C1N)S(N)(=O)=O	REAL250004969836	0	38	0.0	-10.44	293.80	0.85	-9.59
CC(C)(C)N(C(=O)C1=CC=C2CCNC2=C1)S(N)(=O)=O	REAL250004969838	0	39	0.0	-11.03	291.25	0.84	-10.19
CC(C)(C)N(C(=O)C1=CC=C(N)C=N1)S(N)(=O)=O	REAL250004969841	0	34	0.0	-15.88	259.04	0.22	-15.66
CC(C)(C)N(C(=O)C1=CC=NC(CN)=C1)S(N)(=O)=O	REAL250004969846	1	37	0.0	-12.75	289.24	-2.23	-14.98
CC(C)(C)N(C(=O)C1=CC=CC2=C1CCN2)S(N)(=O)=O	REAL250004969849	0	39	0.0	-12.11	292.23	0.76	-11.35
CC(C)(C)N(C(=O)CC1=CC=C(N)C=N1)S(N)(=O)=O	REAL250004969850	0	37	0.0	-11.41	290.74	-0.88	-12.29
CNC1=CC=CC(C(=O)N(C(C)(C)C)S(N)(=O)=O)=C1	REAL250004969851	0	38	0.0	-11.21	284.91	0.68	-10.53
CC(C)CCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969852	0	43	0.0	-6.54	305.94	-0.05	-6.59
CC(C)(C)N(C(=O)[C@@H]1CSCN1)S(N)(=O)=O	REAL250004969857	0	33	0.0	-9.25	258.91	-2.21	-11.46
CC(C)(C)N(C(=O)[C@@H](N)CC(N)=O)S(N)(=O)=O	REAL250004969859	0	35	0.0	-14.57	265.74	-6.24	-20.81
CC1CCC(N)(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969860	0	41	0.0	-7.75	282.48	0.14	-7.61
CC(C)(C)N(C(=O)C1(N)CCCC1(C)C)S(N)(=O)=O	REAL250004969861	0	44	0.0	-7.64	295.07	0.04	-7.60
CC(C)(C)N(C(=O)C1NOC2CCCC21)S(N)(=O)=O	REAL250004969862	0	40	0.0	-9.22	281.57	-0.61	-9.83
CC(C)(C)N(C(=O)C(N)C1CCOC1)S(N)(=O)=O	REAL250004969863	0	39	0.0	-7.95	290.30	-2.86	-10.81
COC(=O)CC[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969867	0	40	0.0	-10.06	303.62	-1.55	-11.61
COC(=O)C[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969868	0	37	0.0	-9.85	288.81	-2.24	-12.09
CC(C)(C)N(C(=O)C1C2NCCOC21)S(N)(=O)=O	REAL250004969871	0	37	0.0	-9.71	265.24	-2.13	-11.84
CC1CCCC1(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969875	0	41	0.0	-7.80	282.13	0.85	-6.95
CC1=NSC(C(=O)N(C(C)(C)C)S(N)(=O)=O)=C1N	REAL250004969876	0	34	0.0	-10.04	267.39	-1.65	-11.69
CN1N=NC(CN)=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969878	1	37	0.0	-15.00	295.16	-4.07	-19.07
CC(C)(C)N(C(=O)C(N)CC(F)(F)F)S(N)(=O)=O	REAL250004969881	0	34	0.0	-8.66	261.08	-1.73	-10.39
CC(C)(C)N(C(=O)C1(N)CCC(C)(C)C1)S(N)(=O)=O	REAL250004969884	0	44	0.0	-7.96	299.51	0.59	-7.37
COC1CC(N)(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969886	0	39	0.0	-8.27	284.22	-2.42	-10.69
CCCC[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969894	0	40	0.0	-7.10	293.88	-0.76	-7.86
CC(C)(C)N(C(=O)C1=CC=NC(N)=C1)S(N)(=O)=O	REAL250004969895	0	34	0.0	-12.42	264.88	-0.99	-13.41
CC(C)(C)N(C(=O)[C@@]1(N)CC[C@H](O)C1)S(N)(=O)=O	REAL250004969899	0	39	0.0	-8.30	274.86	-3.33	-11.63
CC(C)(C)N(C(=O)C(N)C1(C)CC1)S(N)(=O)=O	REAL250004969901	0	38	0.0	-8.28	271.85	-1.45	-9.73
CC(C)(C)N(C(=O)C12COC(CN1)C2)S(N)(=O)=O	REAL250004969902	0	37	0.0	-7.85	265.47	-0.77	-8.62
CC(C)(C)N(C(=O)C(N)CN1C=NC=N1)S(N)(=O)=O	REAL250004969904	0	37	0.0	-13.84	286.68	-0.68	-14.52
C[C@@H](O)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969906	0	35	0.0	-9.58	259.04	-5.58	-15.16
C[C@@H](O)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969908	0	35	0.0	-9.58	259.04	-5.58	-15.16
CC(C)(C)N(C(=O)C1=C(CN)OC=C1)S(N)(=O)=O	REAL250004969915	1	35	0.0	-9.84	266.47	-2.45	-12.29
CC1=NC(N)=NC=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969920	0	36	0.0	-11.83	284.93	-0.26	-12.09
CC(C)(C)N(C(=O)C(N)C1CC(F)(F)C1)S(N)(=O)=O	REAL250004969921	0	38	0.0	-8.90	283.46	-0.74	-9.64
CO[C@H]1C[C@](N)(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969922	0	39	0.0	-8.74	287.48	-2.00	-10.74
CC(C)(C)N(C(=O)C(N)CC1CCOC1)S(N)(=O)=O	REAL250004969923	0	42	0.0	-8.26	306.65	-2.08	-10.34
CC(N)C1=NOC=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969936	1	37	0.0	-12.94	294.20	-2.08	-15.02
CC(C)C(C)(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969937	0	40	0.0	-7.97	272.73	-0.23	-8.20
CC(C)(C)N(C(=O)C1(N)CC(C(F)F)C1)S(N)(=O)=O	REAL250004969941	0	38	0.0	-8.84	289.60	-0.57	-9.41
CC(C)(C)N(C(=O)C1(N)CCCCCC1)S(N)(=O)=O	REAL250004969945	0	44	0.0	-6.28	287.68	0.56	-5.72
CC(C)(C)N(C(=O)CN1C=C(N)C=N1)S(N)(=O)=O	REAL250004969947	0	35	0.0	-13.51	277.88	-1.92	-15.43
COC(=O)[C@H](N)CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969953	0	37	0.0	-9.43	290.87	-2.14	-11.57
CC(C)(C)N(C(=O)C(N)C1CCCCO1)S(N)(=O)=O	REAL250004969958	0	42	0.0	-7.90	303.29	-1.97	-9.87
CC(C)(C)N(C(=O)C1(N)CCCC2CC21)S(N)(=O)=O	REAL250004969963	0	42	0.0	-7.67	292.81	0.65	-7.02
CO[C@H](C)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969966	0	38	0.0	-8.55	283.96	-3.19	-11.74
CC(C)(C)N(C(=O)C1(N)CC=CC1)S(N)(=O)=O	REAL250004969971	0	36	0.0	-7.96	255.11	-1.36	-9.32
CC(C)(C)N(C(=O)C(N)C1CCCC1)S(N)(=O)=O	REAL250004969975	0	41	0.0	-7.52	295.45	-0.05	-7.57
CC(C)(C)N(C(=O)C(N)C1CC(C)(C)C1)S(N)(=O)=O	REAL250004969976	0	44	0.0	-7.14	321.63	0.66	-6.48
CC(C)(C)N(C(=O)C(C)(N)C(F)(F)F)S(N)(=O)=O	REAL250004969977	0	34	0.0	-9.39	251.51	-1.00	-10.39
CN1C=C(N)C(C(=O)N(C(C)(C)C)S(N)(=O)=O)=N1	REAL250004969979	0	35	0.0	-12.31	272.02	-1.16	-13.47
CC(C)OCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969982	0	44	0.0	-6.81	324.96	-1.48	-8.29
CCOCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969983	0	41	0.0	-6.89	304.68	-2.23	-9.12
CC(C)(C)CC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969988	0	43	0.0	-6.43	296.68	0.21	-6.22
CC(C)(C)N(C(=O)C1CNCC(F)(F)C1)S(N)(=O)=O	REAL250004969989	0	38	0.0	-11.17	283.66	-1.30	-12.47
CC(C)(C)N(C(=O)C1CC(F)(F)CCN1)S(N)(=O)=O	REAL250004969990	1	38	0.0	-8.47	280.57	-0.86	-9.33
CN1N=CC=C1C(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969993	0	38	0.0	-12.18	293.11	-2.39	-14.57
CC(C)CC(ON)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969996	0	41	0.0	-9.11	298.59	0.34	-8.77
CC(C)(C)N(C(=O)C1=NOC(CN)=C1)S(N)(=O)=O	REAL250004969998	0	34	0.0	-9.70	269.80	-1.84	-11.54
CSC(C)C(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970005	0	38	0.0	-9.50	286.16	-1.39	-10.89
CC(C)(C)N(C(=O)C1(C#N)CCCNC1)S(N)(=O)=O	REAL250004970007	0	39	0.0	-11.96	282.56	-1.81	-13.77
CC(C)(C)N(C(=O)CCCON)S(N)(=O)=O	REAL250004970008	0	35	0.0	-10.39	273.20	-1.97	-12.36
C[C@@H]1CNC[C@@H](C(=O)N(C(C)(C)C)S(N)(=O)=O)O1	REAL250004970012	1	39	0.0	-8.45	279.01	-2.17	-10.62
COC[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970016	0	35	0.0	-9.09	263.82	-4.03	-13.12
CC(C)(C)N(C(=O)C(N)C1=CC=NS1)S(N)(=O)=O	REAL250004970021	0	34	0.0	-7.63	270.98	-2.30	-9.93
CC(C)(C)N(C(=O)C(C)(C)ON)S(N)(=O)=O	REAL250004970024	0	35	0.0	-7.72	257.21	-0.97	-8.69
CC(C)(C)N(C(=O)C(N)C1CC=CCC1)S(N)(=O)=O	REAL250004970034	0	42	0.0	-6.33	298.20	0.20	-6.13
CC(C)(C)N(C(=O)C1(N)CCSCC1)S(N)(=O)=O	REAL250004970035	0	39	0.0	-6.61	270.46	-0.56	-7.17
CCSC[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970037	0	38	0.0	-8.65	295.14	-1.04	-9.69
CC(C)(C)N(C(=O)C1=CC=CC(N)=C1F)S(N)(=O)=O	REAL250004970038	0	35	0.0	-13.43	281.40	-0.13	-13.56
CC(C)(C)N(C(=O)C1=CN=C(CN)S1)S(N)(=O)=O	REAL250004970040	0	34	0.0	-12.80	275.68	-2.90	-15.70
CN1N=C(CN)C=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970041	1	38	0.0	-12.72	289.07	-2.60	-15.32
CCOCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970043	0	38	0.0	-9.39	285.67	-3.18	-12.57
CC(C)(C)N(C(=O)[C@@H](N)CC1=CNC=N1)S(N)(=O)=O	REAL250004970044	0	38	0.0	-11.52	293.40	-1.85	-13.37
CC(C)(C)N(C(=O)[C@@H](N)CC1=CN=CN1)S(N)(=O)=O	REAL250004970044	1	38	0.0	-12.26	289.41	-1.85	-14.11
CCC[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970045	0	37	0.0	-7.92	271.28	-1.56	-9.48
CC(C)(C)N(C(=O)C1=COC2=C1CNC2)S(N)(=O)=O	REAL250004970061	0	36	0.0	-13.23	281.66	-1.90	-15.13
CC(C)(C)N(C(=O)C1CNC(C)(C)CO1)S(N)(=O)=O	REAL250004970064	1	42	0.0	-10.43	299.32	-1.29	-11.72
CC(C)(C)N(C(=O)C(N)C1CCCOC1)S(N)(=O)=O	REAL250004970074	0	42	0.0	-7.73	297.22	-2.26	-9.99
CC(C)(C)N(C(=O)C1(N)CC(F)(F)C1)S(N)(=O)=O	REAL250004970076	0	35	0.0	-8.53	264.56	-1.10	-9.63
C[C@@H]1OCCN[C@H]1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970077	0	39	0.0	-8.19	284.80	-1.61	-9.80
CC(C)(C)N(C(=O)C(N)C1CC2CC2C1)S(N)(=O)=O	REAL250004970081	0	42	0.0	-7.42	300.35	0.36	-7.06
CCCCCCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004970084	0	47	0.0	-67.34	371.93	2.50	-64.84
CCCCCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004970085	0	45	0.0	-47.80	366.38	2.37	-45.43
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004970086	0	47	0.0	-40.35	366.94	2.55	-37.80
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004970087	0	45	0.0	-56.30	363.15	2.47	-53.83
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004970088	0	45	0.0	-40.95	359.62	3.32	-37.63
CCCCCCCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004970089	0	44	0.0	-65.34	358.26	1.89	-63.45
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004970090	1	41	0.0	-45.42	336.32	1.07	-44.35
CCCCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004970091	1	47	0.0	-44.02	370.88	2.83	-41.19
CCCCCCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004970092	0	47	0.0	-70.97	379.76	2.68	-68.29
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004970093	1	44	0.0	-43.81	354.77	1.88	-41.93
CCCCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250004970095	0	41	0.0	-42.39	336.95	2.42	-39.97
CCCCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004970097	0	44	0.0	-54.81	358.50	2.97	-51.84
CCCCCCCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004970098	0	44	0.0	-41.94	353.91	1.92	-40.02
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004970099	0	45	0.0	-54.22	359.01	3.10	-51.12
CCCCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004970100	0	47	0.0	-38.92	375.80	3.78	-35.14
CCCCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004970101	0	45	0.0	-38.87	368.61	3.98	-34.89
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004970102	1	41	0.0	-45.45	336.32	1.07	-44.38
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004970103	0	44	0.0	-41.37	353.83	2.95	-38.42
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004970104	1	47	0.0	-44.00	370.89	2.82	-41.18
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004970105	0	45	0.0	-41.14	358.95	3.32	-37.82
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004970106	1	41	0.0	-45.44	336.32	1.07	-44.37
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004970107	1	47	0.0	-44.02	370.89	2.82	-41.20
CCCCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC	REAL250004970108	0	44	0.0	-40.83	358.63	3.27	-37.56
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004970109	0	45	0.0	-65.38	363.07	2.30	-63.08
CCCCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC	REAL250004970110	1	47	0.0	-44.15	376.27	2.64	-41.51
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004970111	0	44	0.0	-41.34	353.83	2.94	-38.40
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004970112	0	44	0.0	-60.66	354.16	1.78	-58.88
CCCCCCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004970113	0	44	0.0	-41.94	353.91	1.92	-40.02
CCCCCCCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004970114	0	44	0.0	-41.94	353.91	1.92	-40.02
CCCCCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004970115	1	45	0.0	-50.88	360.49	2.42	-48.46
CCCCCCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004970116	0	45	0.0	-61.69	370.56	1.45	-60.24
CCCCCCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004970117	0	47	0.0	-64.22	376.23	2.62	-61.60
CCCCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004970118	0	47	0.0	-58.86	368.82	2.18	-56.68
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004970119	1	44	0.0	-43.83	354.77	1.88	-41.95
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004970121	0	45	0.0	-54.20	361.51	2.82	-51.38
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004970122	0	45	0.0	-62.93	369.08	1.17	-61.76
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004970123	0	43	0.0	-42.81	364.38	3.76	-39.05
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250004970124	0	47	0.0	-39.58	375.51	3.79	-35.79
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004970125	0	47	0.0	-55.59	375.90	3.65	-51.94
CCCCCCCCS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004970126	0	47	0.0	-41.07	372.64	3.62	-37.45
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004970127	0	45	0.0	-65.34	363.13	2.30	-63.04
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004970128	0	47	0.0	-61.81	370.44	2.40	-59.41
CCCCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004970129	1	45	0.0	-44.12	365.47	2.77	-41.35
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004970130	0	47	0.0	-67.06	375.43	2.40	-64.66
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004970131	0	44	0.0	-41.35	353.83	2.94	-38.41
CCCCCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004970132	0	45	0.0	-49.04	366.74	3.43	-45.61
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004970133	0	43	0.0	-65.81	353.96	3.03	-62.78
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004970134	1	45	0.0	-41.54	369.08	2.40	-39.14
CCCCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250004970137	0	47	0.0	-52.42	380.18	3.82	-48.60
CCCCCCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004970138	0	44	0.0	-65.99	364.73	1.93	-64.06
CCCCCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004970144	0	47	0.0	-40.98	372.36	2.72	-38.26
CCCCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004970145	0	47	0.0	-40.99	372.36	2.72	-38.27
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC	REAL250004970147	1	47	0.0	-44.15	376.27	2.65	-41.50
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004970148	0	42	0.0	-62.56	347.11	1.85	-60.71
C=CCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970155	0	38	0.0	-19.74	285.76	2.70	-17.04
N#CCCCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970164	0	41	0.0	-27.29	315.30	3.43	-23.86
N#CCCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970169	0	38	0.0	-25.10	295.79	2.68	-22.42
NCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004970174	1	35	0.0	-22.25	272.69	1.63	-20.62
CC(C)OC[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970182	0	41	0.0	-11.26	304.38	0.75	-10.51
C=C(Cl)CC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970192	0	35	0.0	-21.36	280.10	2.47	-18.89
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC(CN)=C1	REAL250004970193	1	38	0.0	-18.24	291.79	2.49	-15.75
NCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=CO1	REAL250004970197	0	34	0.0	-16.95	264.14	-0.67	-17.62
NC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004970206	0	35	0.0	-12.45	270.05	2.85	-9.60
NC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004970207	0	35	0.0	-21.36	268.73	3.52	-17.84
NC(=O)CC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970211	0	35	0.0	-22.92	269.26	-2.51	-25.43
N[C@H](C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004970213	0	38	0.0	-11.66	283.21	3.20	-8.46
CC(C)(C)[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970215	0	40	0.0	-8.67	275.73	2.22	-6.45
NC1(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCCC1	REAL250004970216	0	38	0.0	-9.40	261.48	2.29	-7.11
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1N	REAL250004970219	0	38	0.0	-21.81	284.04	4.21	-17.60
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=C1N	REAL250004970220	0	38	0.0	-22.39	284.53	4.23	-18.16
NC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004970221	0	38	0.0	-12.48	292.33	3.78	-8.70
NC1=CC=CC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004970222	0	38	0.0	-12.67	292.31	3.75	-8.92
CC(N)(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004970224	0	38	0.0	-18.65	273.06	2.83	-15.82
NCC(=O)NCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970227	1	35	0.0	-15.40	270.75	-2.37	-17.77
O=C(CNC1=CC=CC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970232	0	38	0.0	-10.85	290.11	4.12	-6.73
CSCC[C@@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970236	0	38	0.0	-20.36	293.63	2.46	-17.90
N[C@@H](C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004970237	0	38	0.0	-9.94	284.32	2.78	-7.16
O=C(C1CNCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970240	1	36	0.0	-21.56	264.97	0.67	-20.89
COCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970242	0	38	0.0	-19.98	285.17	0.43	-19.55
NC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004970243	0	38	0.0	-11.67	283.21	3.20	-8.47
NC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=C1F	REAL250004970245	0	35	0.0	-11.23	275.43	2.91	-8.32
NC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004970249	0	34	0.0	-19.83	263.35	2.57	-17.26
NC1(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1	REAL250004970250	0	35	0.0	-18.10	254.37	1.86	-16.24
O=C(C1COCCN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970251	0	36	0.0	-12.34	261.73	-0.43	-12.77
O=C(CC1COCCN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970252	1	39	0.0	-11.51	286.33	0.51	-11.00
NC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004970253	0	31	0.0	-21.31	254.45	1.82	-19.49
NC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(O)=C1	REAL250004970258	0	36	0.0	-24.25	279.43	1.09	-23.16
NCC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004970259	1	35	0.0	-17.91	273.45	1.88	-16.03
COCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970263	0	35	0.0	-18.48	265.93	-0.31	-18.79
C#CCNCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970268	0	33	0.0	-11.99	261.29	1.48	-10.51
NCC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004970270	1	36	0.0	-12.81	282.58	-0.27	-13.08
CN1N=C(N)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970271	0	35	0.0	-13.09	265.91	1.50	-11.59
CN1N=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1N	REAL250004970272	0	35	0.0	-20.32	271.55	2.78	-17.54
CC1=CC=C(N)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970273	0	38	0.0	-12.88	288.66	3.45	-9.43
CCC(C)CC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970274	0	43	0.0	-17.15	310.34	3.35	-13.80
O=C([C@@H]1CNCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970284	1	36	0.0	-21.61	264.98	0.66	-20.95
NC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004970285	0	34	0.0	-18.99	263.68	3.52	-15.47
NC(CC1CC1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970287	0	38	0.0	-9.47	280.54	2.37	-7.10
NC1=CN=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004970289	0	33	0.0	-20.97	259.35	1.71	-19.26
C=CCCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970290	0	41	0.0	-10.36	303.07	2.86	-7.50
O=C([C@H]1CNCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970291	1	36	0.0	-12.91	260.69	0.42	-12.49
NC1=CC=CC=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970294	0	38	0.0	-12.76	288.92	3.86	-8.90
NC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1	REAL250004970298	0	34	0.0	-20.50	264.35	2.70	-17.80
NCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=N1	REAL250004970301	1	37	0.0	-20.80	285.98	1.50	-19.30
NC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1	REAL250004970303	0	37	0.0	-16.32	286.09	2.13	-14.19
CNC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004970304	0	38	0.0	-12.55	289.94	3.75	-8.80
CC(C)CCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970305	0	43	0.0	-19.23	312.01	3.45	-15.78
NC(=O)C[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970309	0	35	0.0	-17.59	265.06	-3.11	-20.70
CC1CCC(N)(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970310	0	41	0.0	-18.08	287.49	2.94	-15.14
COC(=O)C[C@@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970312	0	37	0.0	-20.08	287.01	1.45	-18.63
O=C(C1C2NCCOC21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970313	0	37	0.0	-11.42	273.73	0.11	-11.31
NC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004970316	0	35	0.0	-8.90	255.98	1.47	-7.43
CCCC[C@@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970322	0	40	0.0	-19.88	291.92	2.78	-17.10
NC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=N1	REAL250004970323	0	34	0.0	-12.73	265.08	1.94	-10.79
NC(CN1C=NC=N1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970326	0	37	0.0	-25.01	288.15	3.24	-21.77
C=CCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970328	0	35	0.0	-17.11	266.75	1.90	-15.21
C[C@@H](O)[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970329	0	35	0.0	-11.31	254.60	-2.24	-13.55
C[C@@H](O)[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970331	0	35	0.0	-11.31	254.60	-2.24	-13.55
CC1=NC(N)=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970338	0	36	0.0	-13.74	278.89	2.84	-10.90
NC1=CN(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1	REAL250004970347	0	35	0.0	-16.26	273.03	1.11	-15.15
COC(=O)[C@H](N)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970352	0	37	0.0	-11.86	284.61	0.89	-10.97
CO[C@H](C)[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970358	0	38	0.0	-11.65	277.87	-0.10	-11.75
CCOCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970361	0	41	0.0	-10.01	304.47	0.85	-9.16
CC(C)(C)CC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970365	0	43	0.0	-19.69	302.24	3.36	-16.33
CN1N=CC=C1C(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970367	0	38	0.0	-13.44	289.51	0.77	-12.67
CC(C)CC(ON)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970368	0	41	0.0	-21.59	296.82	3.30	-18.29
NCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NO1	REAL250004970370	0	34	0.0	-16.80	268.00	1.45	-15.35
NOCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970372	0	35	0.0	-11.89	267.89	1.10	-10.79
C[C@@H]1CNC[C@@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004970374	1	39	0.0	-21.38	279.68	1.25	-20.13
COC[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970378	0	35	0.0	-11.59	261.61	-0.93	-12.52
CCSC[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970385	0	38	0.0	-11.06	293.06	2.07	-8.99
NC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1F	REAL250004970386	0	35	0.0	-13.75	275.71	2.88	-10.87
N[C@@H](CF)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970388	0	31	0.0	-11.28	235.46	0.06	-11.22
CN1N=C(CN)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970389	1	38	0.0	-13.21	288.22	0.34	-12.87
CCOCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970390	0	38	0.0	-11.54	283.45	0.06	-11.48
N[C@@H](CC1=CNC=N1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970391	0	38	0.0	-15.96	287.39	1.33	-14.63
N[C@@H](CC1=CN=CN1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970391	1	38	0.0	-13.96	287.99	1.25	-12.71
CCC[C@@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970392	0	37	0.0	-18.12	272.35	2.04	-16.08
O=C(C1=COC2=C1CNC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970404	0	36	0.0	-23.59	277.09	1.81	-21.78
NC1(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC(F)(F)C1	REAL250004970411	0	35	0.0	-17.83	266.84	2.21	-15.62
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004970414	0	39	0.0	-67.26	333.25	-0.89	-68.15
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=N1	REAL250004970415	1	36	0.0	-47.64	310.93	-1.65	-49.29
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970416	1	39	0.0	-45.65	325.31	-0.85	-46.50
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970418	0	36	0.0	-44.91	311.94	-0.36	-45.27
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970420	0	39	0.0	-56.83	333.49	0.19	-56.64
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250004970421	0	39	0.0	-44.64	328.91	-0.83	-45.47
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=N1	REAL250004970422	1	36	0.0	-47.66	306.86	-1.66	-49.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970423	0	39	0.0	-43.45	328.80	0.15	-43.30
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=N1	REAL250004970424	1	36	0.0	-47.80	311.29	-1.71	-49.51
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970425	0	39	0.0	-43.35	333.62	0.49	-42.86
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970426	0	39	0.0	-43.35	324.37	0.21	-43.14
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004970427	0	39	0.0	-62.80	329.14	-1.00	-63.80
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004970428	0	39	0.0	-44.18	324.43	-0.78	-44.96
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004970429	0	39	0.0	-44.49	328.89	-0.83	-45.32
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970430	1	39	0.0	-45.43	325.29	-0.86	-46.29
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970431	0	38	0.0	-44.72	334.91	1.04	-43.68
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970432	0	39	0.0	-43.36	324.37	0.21	-43.15
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004970433	0	38	0.0	-65.14	324.49	0.29	-64.85
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250004970437	0	37	0.0	-63.59	317.64	-0.88	-64.47
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970438	1	39	0.0	-43.90	318.66	-0.51	-44.41
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970439	1	39	0.0	-43.87	318.39	-0.48	-44.35
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970440	0	39	0.0	-40.83	320.08	-0.40	-41.23
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970441	0	37	0.0	-38.56	305.32	0.21	-38.35
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970442	0	39	0.0	-40.84	320.08	-0.40	-41.24
O=C([N-]S(=O)(=O)N1CCSCC1)C12CC(C1)C[NH2+]2	REAL250004970443	0	35	0.0	-45.59	295.56	-0.32	-45.91
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970444	1	37	0.0	-44.31	315.30	-0.72	-45.03
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970445	0	37	0.0	-50.66	304.82	-0.08	-50.74
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970446	0	36	0.0	-65.01	297.86	-1.34	-66.35
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004970447	0	34	0.0	-46.61	292.33	-1.51	-48.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970448	0	36	0.0	-40.42	296.53	-1.45	-41.87
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970449	0	35	0.0	-76.29	300.28	-1.02	-77.31
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970450	0	37	0.0	-43.24	307.10	-0.49	-43.73
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970451	0	37	0.0	-58.16	310.79	0.19	-57.97
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970452	0	37	0.0	-66.40	309.96	-1.88	-68.28
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004970453	0	37	0.0	-54.45	310.43	-0.71	-55.16
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970454	0	37	0.0	-67.78	309.18	-0.86	-68.64
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970455	0	37	0.0	-37.95	300.83	-0.76	-38.71
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970456	0	34	0.0	-54.72	289.08	-1.35	-56.07
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004970457	0	35	0.0	-41.16	294.62	0.19	-40.97
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970458	0	35	0.0	-44.70	292.00	-1.54	-46.24
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004970459	0	35	0.0	-41.18	289.87	-0.02	-41.20
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCC[NH2+]1	REAL250004970460	0	34	0.0	-39.40	284.84	-0.57	-39.97
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC[NH2+]CC1	REAL250004970461	0	37	0.0	-63.30	304.06	-0.04	-63.34
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970462	0	33	0.0	-63.05	284.18	-1.99	-65.04
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCC[NH2+]C1	REAL250004970463	0	37	0.0	-57.72	303.63	-0.01	-57.73
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970465	1	36	0.0	-43.68	296.20	-1.43	-45.11
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970466	1	39	0.0	-43.05	319.97	-0.79	-43.84
[NH3+]CCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970467	0	36	0.0	-68.64	305.97	-1.25	-69.89
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970469	1	33	0.0	-42.45	280.70	-2.00	-44.45
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970471	0	30	0.0	-41.57	263.16	-1.50	-43.07
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCCC1	REAL250004970473	1	37	0.0	-48.88	304.58	-0.92	-49.80
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970474	0	39	0.0	-70.42	327.47	-0.46	-70.88
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970476	0	33	0.0	-52.79	284.42	-0.91	-53.70
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004970477	0	35	0.0	-39.89	294.84	0.14	-39.75
CC([NH3+])(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970478	1	37	0.0	-46.26	307.00	-0.49	-46.75
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970479	0	33	0.0	-41.55	280.13	-1.97	-43.52
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970480	1	39	0.0	-45.82	317.93	-0.68	-46.50
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC[NH2+]C1	REAL250004970481	0	34	0.0	-56.01	285.25	-0.85	-56.86
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970482	0	34	0.0	-63.08	300.10	-4.92	-68.00
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970483	0	37	0.0	-40.18	316.53	0.91	-39.27
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970484	0	37	0.0	-50.22	316.39	0.61	-49.61
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970485	0	36	0.0	-38.12	302.01	-0.13	-38.25
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970486	0	39	0.0	-49.51	323.28	0.47	-49.04
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970487	0	34	0.0	-38.09	294.83	0.06	-38.03
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1CCCC[NH2+]1	REAL250004970489	0	37	0.0	-38.44	304.23	0.18	-38.26
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970490	0	33	0.0	-39.82	279.75	-0.95	-40.77
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970491	1	36	0.0	-43.11	295.87	-1.40	-44.51
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CCC[NH2+]1	REAL250004970492	0	34	0.0	-39.40	284.85	-0.58	-39.98
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CCCC[NH2+]1	REAL250004970493	0	37	0.0	-38.45	304.19	0.18	-38.27
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970495	1	36	0.0	-43.15	295.50	-1.40	-44.55
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970496	1	39	0.0	-42.84	314.82	-0.43	-43.27
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004970497	0	35	0.0	-67.58	297.80	-0.01	-67.59
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970498	0	37	0.0	-38.09	305.07	0.27	-37.82
O=C([N-]S(=O)(=O)N1CCSCC1)C1C[NH2+]CCO1	REAL250004970499	0	35	0.0	-61.40	296.13	-1.22	-62.62
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970500	0	33	0.0	-39.45	284.55	-0.60	-40.05
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970501	0	34	0.0	-63.02	288.99	-1.58	-64.60
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970502	1	36	0.0	-43.46	302.49	-1.28	-44.74
O=C([N-]S(=O)(=O)N1CCSCC1)C1CSC[NH2+]1	REAL250004970503	1	32	0.0	-37.94	286.86	-0.73	-38.67
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970505	0	33	0.0	-40.41	280.05	-0.99	-41.40
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970506	1	39	0.0	-43.44	323.99	-0.50	-43.94
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970507	0	33	0.0	-59.34	280.37	-2.14	-61.48
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC[NH2+]C1	REAL250004970508	0	37	0.0	-56.64	304.39	-0.30	-56.94
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970509	0	33	0.0	-41.54	280.13	-1.97	-43.51
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970510	0	33	0.0	-41.55	280.13	-1.97	-43.52
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970511	0	39	0.0	-40.49	315.23	-0.65	-41.14
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004970512	1	34	0.0	-48.54	286.71	-1.50	-50.04
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC[NH2+]1	REAL250004970514	0	37	0.0	-42.96	303.74	0.02	-42.94
[NH3+]CCOCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970516	0	34	0.0	-59.81	296.78	-2.35	-62.16
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970517	0	39	0.0	-60.57	318.84	-0.86	-61.43
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970518	0	36	0.0	-62.40	302.45	-1.30	-63.70
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970519	0	36	0.0	-38.65	295.11	-1.29	-39.94
O=C([N-]S(=O)(=O)N1CCSCC1)C1(F)CC[NH2+]C1	REAL250004970520	0	34	0.0	-55.77	291.39	-0.83	-56.60
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970521	1	33	0.0	-42.45	280.70	-2.00	-44.45
[NH3+]C(CC(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970522	0	37	0.0	-39.87	310.06	-0.43	-40.30
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970524	0	39	0.0	-65.77	309.13	-0.77	-66.54
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)C[NH2+]C1	REAL250004970525	0	34	0.0	-51.94	287.31	-1.05	-52.99
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970526	0	34	0.0	-60.43	295.43	-2.62	-63.05
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970527	0	32	0.0	-41.47	290.30	-0.11	-41.58
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970528	0	39	0.0	-38.88	323.84	0.83	-38.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004970529	0	37	0.0	-46.04	302.60	0.22	-45.82
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970530	0	36	0.0	-38.72	301.73	-0.15	-38.87
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970531	0	39	0.0	-38.46	323.23	0.61	-37.85
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970532	0	37	0.0	-36.77	313.48	0.56	-36.21
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970533	0	37	0.0	-61.40	305.19	0.04	-61.36
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1C[NH2+]CCO1	REAL250004970534	0	35	0.0	-61.41	296.16	-1.22	-62.63
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004970535	0	37	0.0	-43.10	304.94	-0.85	-43.95
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970536	1	37	0.0	-42.24	314.10	-0.54	-42.78
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1C[NH2+]CCO1	REAL250004970537	0	35	0.0	-60.63	295.79	-1.19	-61.82
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CCC1	REAL250004970538	1	37	0.0	-46.31	302.72	-0.61	-46.92
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970539	0	36	0.0	-54.31	302.12	-0.27	-54.58
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970540	0	36	0.0	-41.52	296.18	-0.31	-41.83
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970541	0	34	0.0	-63.05	288.99	-1.58	-64.63
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970542	0	36	0.0	-60.46	296.66	-1.52	-61.98
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970543	0	39	0.0	-63.56	327.72	0.63	-62.93
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CSC[NH2+]1	REAL250004970544	1	32	0.0	-40.58	285.38	-0.75	-41.33
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970545	0	37	0.0	-39.93	305.77	-0.02	-39.95
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970547	0	35	0.0	-38.55	291.86	-3.35	-41.90
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970548	0	37	0.0	-39.58	313.03	-2.84	-42.42
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970549	1	34	0.0	-42.70	291.37	-1.12	-43.82
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970550	0	36	0.0	-65.33	301.65	-1.52	-66.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970551	0	33	0.0	-39.80	279.75	-0.95	-40.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004970552	0	34	0.0	-46.27	290.61	-0.08	-46.35
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970553	1	39	0.0	-42.91	323.69	-0.46	-43.37
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970555	0	37	0.0	-64.06	305.44	-0.98	-65.04
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CC[NH2+]C1	REAL250004970556	0	32	0.0	-63.35	280.19	-0.91	-64.26
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CCC[NH2+]C1	REAL250004970557	0	35	0.0	-62.55	295.37	0.01	-62.54
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1CCC[NH2+]C1	REAL250004970561	0	37	0.0	-57.73	303.64	-0.01	-57.74
[NH3+]CCSCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970562	0	34	0.0	-71.62	307.51	-1.46	-73.08
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970563	0	37	0.0	-39.14	305.59	-0.18	-39.32
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970564	0	37	0.0	-39.25	309.77	-0.38	-39.63
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970565	1	39	0.0	-46.14	310.69	-0.86	-47.00
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970566	0	37	0.0	-64.52	317.73	-2.64	-67.16
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970567	0	37	0.0	-64.16	313.42	-0.84	-65.00
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970568	0	37	0.0	-71.17	310.56	-0.89	-72.06
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004970569	0	37	0.0	-51.53	305.30	-1.09	-52.62
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970570	0	39	0.0	-60.63	320.60	-0.45	-61.08
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004970571	0	37	0.0	-61.43	311.38	-0.59	-62.02
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970572	0	36	0.0	-51.32	306.40	-0.10	-51.42
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC=CC1	REAL250004970574	1	35	0.0	-48.05	296.94	-1.04	-49.09
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970575	0	33	0.0	-64.01	290.95	-2.00	-66.01
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970576	0	37	0.0	-50.86	319.20	0.45	-50.41
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970578	0	37	0.0	-57.93	306.51	-1.05	-58.98
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCSCC3)C[C@@H]12	REAL250004970579	0	35	0.0	-65.58	301.59	-0.92	-66.50
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970583	0	39	0.0	-40.49	315.24	-0.65	-41.14
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970584	0	39	0.0	-38.70	312.44	-0.52	-39.22
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970586	0	36	0.0	-40.57	298.58	-1.17	-41.74
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970587	0	36	0.0	-40.58	298.58	-1.17	-41.75
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970588	0	37	0.0	-48.66	305.82	-1.02	-49.68
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970591	1	36	0.0	-42.90	302.20	-1.24	-44.14
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970592	0	36	0.0	-65.44	302.58	-1.38	-66.82
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970593	0	37	0.0	-43.92	305.13	-0.67	-44.59
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970594	0	31	0.0	-60.24	273.03	-2.03	-62.27
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC([NH3+])C1	REAL250004970595	0	37	0.0	-64.35	307.53	-1.06	-65.41
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCSCC3)C[C@H]12	REAL250004970596	0	35	0.0	-72.48	300.04	-0.85	-73.33
O=C([N-]S(=O)(=O)N1CCSCC1)C1C=CC[NH2+]C1	REAL250004970597	0	35	0.0	-56.22	295.55	-0.19	-56.41
CC1CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C[NH2+]1	REAL250004970598	0	37	0.0	-52.48	305.60	-0.11	-52.59
CC1=C(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])SC=C1	REAL250004970599	0	36	0.0	-69.13	309.91	0.57	-68.56
CC1=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)SC=C1	REAL250004970600	0	34	0.0	-49.73	304.43	0.45	-49.28
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])SC=C1	REAL250004970601	0	36	0.0	-42.86	308.28	0.51	-42.35
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])SC=C1	REAL250004970602	0	34	0.0	-58.13	301.19	0.55	-57.58
CC1=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)SC=C1	REAL250004970603	0	34	0.0	-42.68	296.91	1.38	-41.30
CC1=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])SC=C1	REAL250004970604	0	33	0.0	-67.07	296.23	-0.04	-67.11
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])SC=C1	REAL250004970605	1	30	0.0	-46.66	273.91	-0.79	-47.45
CC1=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)SC=C1	REAL250004970606	1	36	0.0	-45.33	308.86	0.90	-44.43
CC1=C(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])SC=C1	REAL250004970607	0	36	0.0	-72.52	317.73	0.75	-71.77
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970608	1	33	0.0	-45.46	292.81	-0.05	-45.51
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970610	0	30	0.0	-43.92	274.91	0.49	-43.43
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970612	0	33	0.0	-56.50	296.47	1.04	-55.46
CC1=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])SC=C1	REAL250004970613	0	33	0.0	-43.99	291.88	-0.01	-44.00
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)SC=C1	REAL250004970614	0	34	0.0	-58.65	297.93	1.16	-57.49
CC1=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)SC=C1	REAL250004970615	0	36	0.0	-40.54	313.77	1.85	-38.69
CC1=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)SC=C1	REAL250004970616	0	34	0.0	-40.55	306.62	2.05	-38.50
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])SC=C1	REAL250004970617	1	30	0.0	-46.67	273.98	-0.78	-47.45
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970618	0	33	0.0	-42.84	291.80	1.01	-41.83
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)SC=C1	REAL250004970619	1	36	0.0	-45.83	308.03	0.56	-45.27
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)SC=C1	REAL250004970620	0	34	0.0	-42.54	297.66	1.40	-41.14
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])SC=C1	REAL250004970621	1	30	0.0	-47.08	274.37	-0.86	-47.94
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)SC=C1	REAL250004970622	1	36	0.0	-46.25	307.55	0.55	-45.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970623	0	33	0.0	-42.50	296.60	1.34	-41.16
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)SC=C1	REAL250004970624	0	34	0.0	-67.19	301.17	0.38	-66.81
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970625	1	36	0.0	-45.91	314.24	0.72	-45.19
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970626	0	33	0.0	-42.75	291.80	1.02	-41.73
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])SC=C1	REAL250004970627	0	33	0.0	-62.12	292.13	-0.15	-62.27
CC1=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])SC=C1	REAL250004970628	0	33	0.0	-43.98	291.92	-0.01	-43.99
CC1=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])SC=C1	REAL250004970629	0	33	0.0	-43.55	291.92	-0.01	-43.56
CC1=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)SC=C1	REAL250004970630	1	34	0.0	-51.75	298.47	0.49	-51.26
CC1=C(CS(=O)(=O)[N-]C(=O)COCC[NH3+])SC=C1	REAL250004970631	0	34	0.0	-63.15	308.53	-0.48	-63.63
CC1=C(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])SC=C1	REAL250004970632	0	36	0.0	-65.54	314.20	0.69	-64.85
CC1=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])SC=C1	REAL250004970633	0	36	0.0	-41.54	307.09	0.55	-40.99
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970634	1	33	0.0	-45.18	292.74	-0.05	-45.23
CC1=C(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)SC=C1	REAL250004970636	0	34	0.0	-55.36	299.49	0.89	-54.47
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970637	0	34	0.0	-63.35	307.23	-0.74	-64.09
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970638	0	32	0.0	-44.56	302.35	1.83	-42.73
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970639	0	36	0.0	-41.18	313.48	1.86	-39.32
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970640	0	36	0.0	-57.25	313.86	1.73	-55.52
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970641	0	36	0.0	-42.52	310.66	1.70	-40.82
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)SC=C1	REAL250004970642	0	34	0.0	-65.41	300.55	0.35	-65.06
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])SC=C1	REAL250004970643	0	36	0.0	-63.21	308.41	0.47	-62.74
CC1=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)SC=C1	REAL250004970644	1	34	0.0	-48.16	300.37	0.68	-47.48
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])SC=C1	REAL250004970645	0	36	0.0	-68.72	313.41	0.47	-68.25
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970646	0	33	0.0	-42.76	291.87	1.01	-41.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CS2)CC1	REAL250004970647	0	34	0.0	-50.02	302.54	1.94	-48.08
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)SC=C1	REAL250004970648	0	32	0.0	-66.79	291.94	1.10	-65.69
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970649	1	34	0.0	-43.24	307.06	0.47	-42.77
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970652	0	36	0.0	-54.11	318.15	1.89	-52.22
CC1=C(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])SC=C1	REAL250004970653	0	33	0.0	-67.18	302.70	-0.00	-67.18
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970659	0	36	0.0	-43.10	310.36	0.79	-42.31
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970660	0	36	0.0	-42.65	310.33	0.79	-41.86
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970662	1	36	0.0	-45.56	314.25	0.72	-44.84
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])SC=C1	REAL250004970663	0	31	0.0	-64.05	286.65	-0.17	-64.22
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970664	0	45	0.0	-67.68	351.05	2.02	-65.66
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC1	REAL250004970665	0	43	0.0	-48.11	344.60	1.86	-46.25
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970666	0	45	0.0	-41.26	349.43	1.96	-39.30
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970667	0	43	0.0	-56.65	341.40	1.97	-54.68
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CCC[NH2+]1	REAL250004970668	0	43	0.0	-41.28	337.87	2.83	-38.45
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970669	0	42	0.0	-65.78	337.37	1.40	-64.38
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970670	1	39	0.0	-45.73	315.44	0.59	-45.14
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970671	1	45	0.0	-44.37	350.00	2.34	-42.03
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970672	0	45	0.0	-71.28	358.87	2.20	-69.08
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970673	1	42	0.0	-44.15	332.98	1.37	-42.78
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970675	0	39	0.0	-42.80	316.06	1.93	-40.87
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970677	0	42	0.0	-55.25	337.62	2.49	-52.76
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970678	0	42	0.0	-42.36	333.03	1.43	-40.93
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC[NH2+]C1	REAL250004970679	0	43	0.0	-54.52	337.22	2.59	-51.93
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970680	0	45	0.0	-39.37	354.91	3.29	-36.08
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970681	0	43	0.0	-39.26	346.83	3.47	-35.79
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970682	1	39	0.0	-45.47	314.14	0.63	-44.84
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970683	0	42	0.0	-41.70	332.04	2.44	-39.26
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970684	1	45	0.0	-44.33	349.10	2.31	-42.02
O=C([N-]S(=O)(=O)CCCC1CCCC1)[C@@H]1CCC[NH2+]1	REAL250004970685	0	43	0.0	-41.48	337.16	2.80	-38.68
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970686	1	39	0.0	-45.39	314.16	0.63	-44.76
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970687	1	45	0.0	-44.32	349.10	2.31	-42.01
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970688	0	42	0.0	-41.28	337.74	2.78	-38.50
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCC2CCCC2)C1	REAL250004970689	0	43	0.0	-65.73	341.28	1.79	-63.94
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970690	1	45	0.0	-44.46	355.39	2.16	-42.30
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970691	0	42	0.0	-41.73	332.95	2.46	-39.27
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970692	0	42	0.0	-60.99	333.27	1.30	-59.69
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970693	0	42	0.0	-42.31	333.03	1.43	-40.88
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970694	0	42	0.0	-42.32	332.12	1.41	-40.91
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CCC1	REAL250004970695	1	43	0.0	-51.20	338.70	1.91	-49.29
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970696	0	43	0.0	-62.09	349.68	0.96	-61.13
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970697	0	45	0.0	-64.67	355.35	2.14	-62.53
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970698	0	45	0.0	-59.23	347.94	1.70	-57.53
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970699	1	42	0.0	-44.12	332.98	1.37	-42.75
CC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)C[NH2+]C1	REAL250004970701	0	43	0.0	-54.51	339.72	2.31	-52.20
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970702	0	43	0.0	-65.32	345.08	0.74	-64.58
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970703	0	41	0.0	-43.27	343.49	3.28	-39.99
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970704	0	45	0.0	-39.92	354.63	3.30	-36.62
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970705	0	45	0.0	-56.04	355.01	3.17	-52.87
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970706	0	45	0.0	-41.40	351.75	3.13	-38.27
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)C1	REAL250004970707	0	43	0.0	-65.76	341.34	1.79	-63.97
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970708	0	45	0.0	-62.07	349.56	1.93	-60.14
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCC1CCCC1)C1CC1	REAL250004970709	1	43	0.0	-44.48	344.58	2.29	-42.19
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970710	0	45	0.0	-67.40	354.55	1.92	-65.48
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970711	0	42	0.0	-41.73	332.04	2.43	-39.30
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC1	REAL250004970712	0	43	0.0	-49.56	343.31	3.17	-46.39
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=CC[NH2+]C1	REAL250004970713	0	41	0.0	-66.28	332.18	2.52	-63.76
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970714	1	43	0.0	-41.88	348.20	1.92	-39.96
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970717	0	45	0.0	-52.83	359.30	3.34	-49.49
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970718	0	42	0.0	-66.37	343.84	1.45	-64.92
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970724	0	45	0.0	-41.36	350.57	2.21	-39.15
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970725	0	45	0.0	-41.32	350.57	2.21	-39.11
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970727	1	45	0.0	-44.49	354.48	2.14	-42.35
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970728	0	40	0.0	-62.87	325.35	1.35	-61.52
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970729	0	40	0.0	-68.89	334.08	2.33	-66.56
CC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970730	1	37	0.0	-50.34	314.36	1.67	-48.67
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970731	1	40	0.0	-48.88	332.52	2.47	-46.41
C[NH2+]CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970733	0	37	0.0	-44.73	312.79	2.84	-41.89
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970735	0	40	0.0	-57.88	334.32	3.40	-54.48
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970736	0	40	0.0	-44.16	329.97	2.33	-41.83
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970737	1	37	0.0	-50.41	314.43	1.69	-48.72
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970738	0	40	0.0	-46.89	332.17	3.42	-43.47
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970739	1	37	0.0	-47.41	312.24	1.49	-45.92
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970740	0	40	0.0	-43.26	334.47	3.71	-39.55
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970741	0	40	0.0	-46.72	332.64	3.47	-43.25
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970742	0	40	0.0	-67.09	332.90	2.36	-64.73
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970743	0	40	0.0	-44.16	329.97	2.33	-41.83
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970744	0	40	0.0	-45.56	328.98	2.82	-42.74
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970745	1	40	0.0	-48.87	332.81	2.49	-46.38
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970746	0	40	0.0	-46.73	332.64	3.47	-43.26
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970749	0	38	0.0	-64.92	325.09	2.46	-62.46
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004970750	0	37	0.0	-45.44	310.32	-0.81	-46.25
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004970751	0	35	0.0	-52.06	300.55	-1.40	-53.46
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970752	1	37	0.0	-50.13	320.26	-1.76	-51.89
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004970753	0	37	0.0	-58.74	310.40	-1.23	-59.97
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004970754	0	36	0.0	-73.17	303.12	-2.43	-75.60
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004970755	0	34	0.0	-54.01	297.56	-2.60	-56.61
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004970756	0	36	0.0	-66.10	297.82	-2.65	-68.75
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004970757	0	35	0.0	-84.16	305.25	-2.06	-86.22
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004970758	0	37	0.0	-50.66	312.17	-1.64	-52.30
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2OC)C1	REAL250004970759	0	37	0.0	-65.24	315.77	-0.88	-66.12
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004970760	0	37	0.0	-66.89	316.58	-1.80	-68.69
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004970761	0	37	0.0	-76.29	315.48	-1.88	-78.17
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004970762	0	37	0.0	-43.03	306.06	-1.85	-44.88
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004970763	0	34	0.0	-62.53	294.33	-2.44	-64.97
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004970764	0	35	0.0	-48.97	296.11	-1.22	-50.19
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004970765	0	35	0.0	-45.61	292.97	-1.13	-46.74
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004970766	0	34	0.0	-46.52	290.12	-1.67	-48.19
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004970767	0	37	0.0	-70.47	309.02	-1.08	-71.55
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004970768	0	33	0.0	-71.23	289.44	-3.08	-74.31
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004970769	0	37	0.0	-65.68	308.88	-1.10	-66.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004970770	1	30	0.0	-51.08	267.50	-3.90	-54.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004970771	1	36	0.0	-50.22	300.76	-2.50	-52.72
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004970772	0	36	0.0	-76.62	310.93	-2.29	-78.91
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970773	1	33	0.0	-49.43	285.93	-3.09	-52.52
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970775	0	30	0.0	-47.78	268.12	-2.54	-50.32
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004970776	1	37	0.0	-55.15	309.82	-2.02	-57.17
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970778	0	33	0.0	-60.54	289.68	-2.00	-62.54
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004970779	0	35	0.0	-43.82	299.74	-0.94	-44.76
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004970780	1	37	0.0	-50.89	311.96	-1.55	-52.44
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004970781	0	33	0.0	-47.85	285.09	-3.01	-50.86
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004970782	0	34	0.0	-62.72	291.13	-1.88	-64.60
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004970783	0	37	0.0	-46.30	321.48	-0.14	-46.44
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004970784	0	37	0.0	-57.08	321.35	-0.43	-57.51
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004970785	0	36	0.0	-44.38	306.98	-1.18	-45.56
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004970786	0	34	0.0	-44.34	299.80	-0.98	-45.32
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004970787	1	30	0.0	-50.69	267.11	-3.84	-54.53
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004970788	0	37	0.0	-45.03	309.01	-0.82	-45.85
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970789	0	33	0.0	-46.79	285.01	-2.03	-48.82
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004970790	1	36	0.0	-49.86	301.16	-2.48	-52.34
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004970791	0	34	0.0	-47.59	291.28	-1.71	-49.30
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004970792	0	37	0.0	-45.17	309.00	-0.82	-45.99
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004970793	1	30	0.0	-51.07	267.52	-3.91	-54.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004970794	1	36	0.0	-49.82	302.04	-2.16	-51.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004970795	0	35	0.0	-75.79	302.95	-1.04	-76.83
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004970796	0	37	0.0	-44.42	310.16	-0.82	-45.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970797	0	33	0.0	-46.34	289.81	-1.69	-48.03
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004970798	0	34	0.0	-71.54	294.27	-2.67	-74.21
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970799	1	36	0.0	-49.53	307.45	-2.32	-51.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970800	0	33	0.0	-46.73	285.01	-2.04	-48.77
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004970801	0	33	0.0	-66.34	285.33	-3.19	-69.53
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004970802	0	37	0.0	-57.62	309.17	-1.36	-58.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004970803	0	33	0.0	-48.23	285.09	-3.01	-51.24
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004970804	0	33	0.0	-47.86	285.09	-3.01	-50.87
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004970805	1	34	0.0	-53.41	291.64	-2.51	-55.92
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004970806	0	37	0.0	-48.88	309.44	-1.10	-49.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004970807	0	34	0.0	-67.05	301.74	-3.39	-70.44
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004970808	0	36	0.0	-69.96	307.41	-2.35	-72.31
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004970809	0	36	0.0	-64.52	300.00	-2.70	-67.22
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970810	1	33	0.0	-49.16	285.95	-3.09	-52.25
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004970811	0	37	0.0	-45.88	310.84	-1.26	-47.14
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004970813	0	34	0.0	-59.21	292.69	-2.14	-61.35
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004970814	0	34	0.0	-66.32	300.37	-3.66	-69.98
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970815	0	32	0.0	-48.24	295.56	-1.20	-49.44
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2OC)CCC1	REAL250004970816	0	37	0.0	-51.07	307.63	-0.87	-51.94
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970817	0	36	0.0	-45.04	306.69	-1.20	-46.24
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004970818	0	37	0.0	-43.14	318.44	-0.48	-43.62
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004970819	0	37	0.0	-69.51	310.43	-1.04	-70.55
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004970820	0	37	0.0	-49.87	309.93	-1.91	-51.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004970821	1	37	0.0	-48.19	319.06	-1.59	-49.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004970822	1	37	0.0	-49.86	313.85	-1.76	-51.62
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970823	0	36	0.0	-61.51	307.08	-1.31	-62.82
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970824	0	36	0.0	-46.53	303.86	-1.31	-47.84
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004970825	0	34	0.0	-69.51	293.70	-2.71	-72.22
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004970826	0	36	0.0	-67.60	301.62	-2.58	-70.18
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004970827	0	37	0.0	-47.89	311.60	-1.14	-49.03
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004970828	1	34	0.0	-52.14	293.52	-2.38	-54.52
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004970829	0	36	0.0	-73.07	306.61	-2.56	-75.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970830	0	33	0.0	-46.78	284.99	-2.05	-48.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2OC)CC1	REAL250004970831	0	34	0.0	-52.25	295.59	-1.11	-53.36
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004970833	0	37	0.0	-72.53	310.64	-2.07	-74.60
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004970834	0	32	0.0	-70.25	285.16	-1.97	-72.22
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004970835	0	35	0.0	-69.33	300.34	-1.03	-70.36
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970836	1	34	0.0	-47.19	300.27	-2.57	-49.76
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004970839	0	37	0.0	-64.56	308.89	-1.09	-65.65
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004970840	0	37	0.0	-46.12	315.04	-1.47	-47.59
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004970841	0	37	0.0	-46.49	315.02	-1.47	-47.96
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004970842	0	37	0.0	-71.46	318.37	-1.87	-73.33
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004970843	0	37	0.0	-78.55	315.54	-1.95	-80.50
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004970844	0	37	0.0	-57.83	309.71	-2.09	-59.92
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004970845	0	37	0.0	-68.87	316.34	-1.63	-70.50
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970846	0	36	0.0	-58.18	311.36	-1.15	-59.33
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004970847	1	35	0.0	-53.36	301.79	-2.07	-55.43
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004970848	0	33	0.0	-71.85	295.91	-3.04	-74.89
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970849	0	37	0.0	-57.71	324.16	-0.59	-58.30
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004970851	0	37	0.0	-64.47	312.14	-2.13	-66.60
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004970852	0	35	0.0	-73.53	306.59	-1.98	-75.51
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970857	0	36	0.0	-47.32	303.54	-2.21	-49.53
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970858	0	36	0.0	-46.91	303.54	-2.21	-49.12
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004970859	0	37	0.0	-59.83	310.47	-2.11	-61.94
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970861	1	36	0.0	-49.52	307.43	-2.33	-51.85
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004970862	0	37	0.0	-52.76	311.25	-1.65	-54.41
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004970863	0	31	0.0	-68.27	278.29	-3.13	-71.40
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004970864	0	37	0.0	-70.83	313.51	-2.13	-72.96
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004970865	0	35	0.0	-80.91	305.28	-1.94	-82.85
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004970866	0	35	0.0	-63.54	300.54	-1.24	-64.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004970867	0	37	0.0	-61.65	311.47	-1.18	-62.83
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970868	1	40	0.0	-46.74	338.85	2.42	-44.32
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970870	0	40	0.0	-44.11	339.86	3.70	-40.41
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970871	1	40	0.0	-46.76	338.83	2.42	-44.34
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970872	1	40	0.0	-46.74	338.84	2.42	-44.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004970873	0	41	0.0	-46.10	323.92	-0.11	-46.21
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004970874	0	41	0.0	-46.16	324.51	-0.07	-46.23
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970875	0	41	0.0	-42.64	325.93	0.06	-42.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004970876	0	39	0.0	-40.96	311.39	0.64	-40.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970877	0	41	0.0	-42.79	325.92	0.06	-42.73
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004970878	0	42	0.0	-38.46	327.79	1.44	-37.02
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004970879	0	40	0.0	-72.81	322.42	0.14	-72.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004970880	0	42	0.0	-47.86	324.77	1.26	-46.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004970881	0	40	0.0	-47.53	315.19	1.04	-46.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004970883	0	37	0.0	-48.32	302.42	0.14	-48.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004970884	0	40	0.0	-45.41	316.10	0.75	-44.66
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970885	1	39	0.0	-45.90	321.08	-0.25	-46.15
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970886	0	44	0.0	-42.70	347.43	0.85	-41.85
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970887	0	44	0.0	-42.55	347.35	0.84	-41.71
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004970888	0	42	0.0	-60.25	334.23	1.41	-58.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004970889	0	39	0.0	-57.18	304.63	0.26	-56.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004970890	0	40	0.0	-72.83	316.04	1.26	-71.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004970891	0	38	0.0	-68.26	303.93	-0.92	-69.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004970892	0	44	0.0	-50.67	331.17	-0.21	-50.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004970893	0	42	0.0	-59.07	326.94	0.60	-58.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004970894	0	36	0.0	-49.14	298.40	-1.09	-50.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004970895	0	38	0.0	-43.01	299.52	-0.91	-43.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004970896	0	37	0.0	-79.75	306.13	-0.55	-80.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004970897	0	39	0.0	-46.09	312.99	-0.12	-46.21
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004970898	0	44	0.0	-44.25	333.78	0.61	-43.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004970899	0	39	0.0	-51.46	329.13	-0.30	-51.76
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004970900	0	42	0.0	-73.16	325.26	0.12	-73.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004970901	0	42	0.0	-45.57	325.76	1.57	-44.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004970902	0	39	0.0	-60.12	317.12	0.65	-59.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004970903	0	36	0.0	-77.28	311.03	-1.20	-78.48
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004970905	0	39	0.0	-69.66	316.44	-1.54	-71.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004970906	0	39	0.0	-61.58	317.42	-0.28	-61.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004970907	0	40	0.0	-83.75	327.24	0.18	-83.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004970908	0	41	0.0	-81.65	335.68	1.80	-79.85
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970909	0	42	0.0	-57.22	327.59	1.14	-56.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004970910	0	39	0.0	-71.14	316.29	-0.37	-71.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004970911	0	39	0.0	-52.79	314.83	0.38	-52.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004970912	0	40	0.0	-54.48	325.18	-2.12	-56.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC(C)C	REAL250004970913	1	42	0.0	-39.61	343.36	-1.54	-41.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004970914	0	39	0.0	-39.52	306.97	-0.32	-39.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004970915	0	42	0.0	-68.93	330.52	0.08	-68.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004970916	0	42	0.0	-47.66	319.66	0.14	-47.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004970917	0	42	0.0	-58.20	323.93	-0.11	-58.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004970918	0	42	0.0	-68.72	331.23	0.21	-68.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004970919	0	42	0.0	-63.95	330.89	1.14	-62.81
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004970920	0	36	0.0	-58.00	295.22	-0.93	-58.93
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004970921	0	41	0.0	-59.60	321.31	1.20	-58.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004970922	0	40	0.0	-64.04	317.80	-0.86	-64.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004970923	0	37	0.0	-44.03	300.49	0.62	-43.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004970924	0	37	0.0	-45.78	298.11	-1.10	-46.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004970926	0	42	0.0	-53.36	343.85	1.92	-51.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004970927	1	35	0.0	-56.92	301.64	-4.71	-61.63
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004970928	0	36	0.0	-59.30	306.62	-0.81	-60.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004970929	0	37	0.0	-40.88	293.81	0.39	-40.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004970930	0	42	0.0	-55.07	332.71	1.06	-54.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004970931	0	40	0.0	-36.02	307.43	1.66	-34.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004970932	0	40	0.0	-60.68	309.44	0.42	-60.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004970933	0	40	0.0	-47.14	316.75	1.25	-45.89
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004970934	0	36	0.0	-41.89	291.90	-0.11	-42.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004970935	0	39	0.0	-66.34	309.91	0.43	-65.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004970938	0	39	0.0	-86.74	327.79	0.73	-86.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004970939	0	39	0.0	-61.00	306.77	0.40	-60.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004970940	0	38	0.0	-45.36	301.97	-0.97	-46.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004970941	0	41	0.0	-44.53	325.71	-0.31	-44.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004970942	0	38	0.0	-71.61	311.75	-0.78	-72.39
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250004970943	1	36	0.0	-38.69	302.13	-5.43	-44.12
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004970945	0	44	0.0	-42.36	342.06	1.72	-40.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250004970946	1	39	0.0	-43.60	324.91	0.65	-42.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004970947	0	44	0.0	-75.68	354.75	0.78	-74.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250004970948	0	41	0.0	-45.63	317.37	-0.17	-45.80
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004970949	0	39	0.0	-50.23	309.86	-0.46	-50.69
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004970950	0	39	0.0	-77.72	328.61	0.75	-76.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004970951	0	41	0.0	-73.42	333.25	0.00	-73.42
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004970956	0	42	0.0	-64.05	324.56	1.14	-62.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004970957	0	37	0.0	-42.92	301.04	0.49	-42.43
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004970958	0	39	0.0	-48.00	312.45	-0.04	-48.04
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970959	1	41	0.0	-47.10	323.44	-0.25	-47.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004970960	0	36	0.0	-55.34	291.04	-0.33	-55.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004970961	0	36	0.0	-66.06	306.17	-4.50	-70.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004970962	0	41	0.0	-63.92	324.08	-1.65	-65.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004970963	0	39	0.0	-41.86	322.37	1.37	-40.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004970964	0	42	0.0	-60.77	323.97	-0.08	-60.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004970965	0	39	0.0	-52.55	322.24	1.08	-51.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004970967	0	38	0.0	-39.78	307.79	0.33	-39.45
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004970968	0	41	0.0	-52.41	329.34	0.89	-51.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004970969	0	36	0.0	-39.94	300.67	0.53	-39.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004970970	0	39	0.0	-40.33	309.84	0.69	-39.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004970971	0	39	0.0	-48.14	331.52	-0.35	-48.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004970972	0	38	0.0	-45.38	302.00	-0.97	-46.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004970973	0	36	0.0	-42.84	292.09	-0.20	-43.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250004970974	1	39	0.0	-43.57	324.94	0.65	-42.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004970975	0	39	0.0	-40.64	309.90	0.69	-39.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004970976	0	39	0.0	-48.15	331.50	-0.35	-48.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004970977	0	38	0.0	-44.92	302.90	-0.64	-45.56
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970978	1	41	0.0	-45.06	320.89	0.00	-45.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004970979	0	37	0.0	-70.54	299.85	0.40	-70.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004970980	0	39	0.0	-39.88	311.37	0.75	-39.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004970981	0	37	0.0	-63.46	301.93	-0.76	-64.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004970982	0	36	0.0	-66.57	295.14	-1.15	-67.72
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970983	1	38	0.0	-45.08	308.27	-0.82	-45.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004970984	1	34	0.0	-40.96	292.72	-0.31	-41.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004970985	0	39	0.0	-47.34	320.44	-2.52	-49.86
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970986	1	41	0.0	-45.10	329.77	-0.03	-45.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250004970987	1	39	0.0	-43.64	321.97	0.63	-43.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004970988	0	42	0.0	-66.86	328.34	1.19	-65.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004970989	0	42	0.0	-55.03	321.54	0.72	-54.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004970990	0	42	0.0	-44.65	323.55	1.06	-43.59
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004970991	0	39	0.0	-53.67	310.01	0.16	-53.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004970992	0	42	0.0	-50.15	321.91	1.31	-48.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004970993	0	42	0.0	-77.28	330.45	0.09	-77.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004970994	0	42	0.0	-60.74	324.00	-0.08	-60.82
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004970995	0	41	0.0	-42.18	321.01	-0.20	-42.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004970997	0	36	0.0	-50.96	291.99	-1.04	-52.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004970999	0	39	0.0	-46.15	311.09	0.45	-45.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004971000	0	40	0.0	-40.60	318.89	-0.96	-41.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004971003	0	36	0.0	-62.27	302.56	-1.89	-64.16
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004971004	0	41	0.0	-62.96	324.35	-0.60	-63.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004971005	0	38	0.0	-64.83	308.22	-0.84	-65.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004971006	0	42	0.0	-39.23	321.51	1.20	-38.03
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004971007	0	38	0.0	-59.82	300.81	-1.19	-61.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004971009	0	36	0.0	-80.54	311.54	-1.15	-81.69
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004971010	0	40	0.0	-45.52	316.41	0.60	-44.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004971011	0	36	0.0	-55.41	297.06	-0.33	-55.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004971012	0	41	0.0	-61.00	322.80	-1.99	-62.99
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004971013	0	39	0.0	-41.61	311.74	0.25	-41.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])COC	REAL250004971014	1	36	0.0	-39.88	301.21	-3.26	-43.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004971015	0	40	0.0	-59.99	321.79	0.80	-59.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250004971016	0	35	0.0	-43.13	297.55	-1.21	-44.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004971017	0	41	0.0	-69.14	315.20	-0.35	-69.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004971018	0	40	0.0	-66.40	321.75	1.12	-65.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004971019	0	36	0.0	-49.56	294.24	-0.66	-50.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004971020	0	36	0.0	-64.60	298.87	-2.09	-66.69
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971021	0	34	0.0	-43.65	296.37	0.31	-43.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004971022	0	37	0.0	-69.14	318.10	-2.08	-71.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004971026	0	43	0.0	-61.16	341.63	-0.63	-61.79
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971027	1	44	0.0	-44.42	343.65	0.34	-44.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004971028	0	41	0.0	-41.06	329.91	1.25	-39.81
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004971029	0	39	0.0	-48.36	310.01	0.66	-47.70
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971030	0	38	0.0	-40.36	307.50	0.31	-40.05
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971031	0	41	0.0	-40.09	329.00	1.07	-39.02
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004971032	0	39	0.0	-38.68	317.57	1.04	-37.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004971033	0	40	0.0	-69.52	321.81	-0.21	-69.73
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004971034	0	42	0.0	-43.51	319.96	1.24	-42.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004971035	0	39	0.0	-64.73	311.29	0.47	-64.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004971036	0	37	0.0	-63.52	302.91	-0.72	-64.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004971038	0	39	0.0	-45.49	311.35	-0.39	-45.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004971039	0	40	0.0	-46.01	312.97	-1.13	-47.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004971040	0	39	0.0	-45.17	318.28	-0.03	-45.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004971041	0	42	0.0	-66.38	333.75	1.20	-65.18
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971043	1	42	0.0	-44.87	342.58	0.53	-44.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004971044	0	37	0.0	-63.88	301.98	-0.76	-64.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004971045	0	44	0.0	-40.80	334.42	0.29	-40.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004971046	0	42	0.0	-52.73	323.51	0.91	-51.82
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004971047	0	39	0.0	-46.07	314.72	-0.24	-46.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004971048	0	38	0.0	-56.49	307.89	0.20	-56.29
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971050	0	38	0.0	-43.24	302.08	0.17	-43.07
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004971051	0	36	0.0	-65.04	295.48	-1.14	-66.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004971052	0	42	0.0	-47.97	322.61	1.21	-46.76
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004971053	0	38	0.0	-62.63	302.44	-1.07	-63.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004971055	0	39	0.0	-44.09	319.24	0.83	-43.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004971056	0	42	0.0	-70.29	321.15	0.89	-69.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004971057	0	42	0.0	-41.40	331.22	1.22	-40.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004971058	0	42	0.0	-55.34	317.91	0.95	-54.39
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004971059	0	38	0.0	-69.11	323.94	-1.09	-70.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004971060	0	41	0.0	-66.39	333.49	1.10	-65.29
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004971063	0	44	0.0	-45.27	347.33	0.48	-44.79
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004971064	0	42	0.0	-55.91	326.56	-0.04	-55.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004971065	0	44	0.0	-41.19	334.49	0.30	-40.89
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004971066	1	34	0.0	-39.20	287.09	-0.37	-39.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004971067	0	39	0.0	-44.45	304.74	0.40	-44.05
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250004971068	1	36	0.0	-38.73	302.15	-5.42	-44.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004971069	0	42	0.0	-50.93	329.37	0.10	-50.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004971070	0	40	0.0	-53.01	314.62	-1.98	-54.99
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971071	0	44	0.0	-42.49	339.08	0.44	-42.05
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(=O)OC	REAL250004971072	1	38	0.0	-38.39	320.76	-1.51	-39.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004971073	0	37	0.0	-39.72	297.97	-2.94	-42.66
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004971074	1	38	0.0	-58.02	309.77	-1.24	-59.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004971075	0	39	0.0	-41.13	318.80	-2.38	-43.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004971076	0	40	0.0	-59.10	315.66	1.16	-57.94
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004971077	0	36	0.0	-48.45	295.16	-0.82	-49.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004971078	0	42	0.0	-52.28	324.80	0.05	-52.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004971079	0	42	0.0	-59.60	322.52	0.56	-59.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004971080	0	38	0.0	-76.20	322.81	-1.10	-77.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004971081	0	40	0.0	-47.86	325.41	-2.09	-49.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004971082	0	40	0.0	-74.92	322.54	-1.09	-76.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004971083	0	38	0.0	-67.94	307.43	-1.06	-69.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004971084	0	42	0.0	-59.59	334.22	1.48	-58.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004971085	0	36	0.0	-48.77	296.92	0.41	-48.36
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971086	1	41	0.0	-45.05	329.79	-0.03	-45.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004971088	0	40	0.0	-50.12	319.81	-3.85	-53.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250004971089	0	39	0.0	-45.47	314.92	0.01	-45.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004971090	1	38	0.0	-45.07	307.01	-1.63	-46.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004971091	0	39	0.0	-68.48	312.38	-0.52	-69.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004971092	0	34	0.0	-66.17	286.04	-0.44	-66.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004971093	0	37	0.0	-65.38	301.21	0.47	-64.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004971095	0	36	0.0	-50.61	293.97	-4.56	-55.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004971096	0	36	0.0	-50.61	293.97	-4.56	-55.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004971097	0	39	0.0	-61.14	309.78	0.42	-60.72
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004971098	0	40	0.0	-69.34	327.38	0.19	-69.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004971099	1	36	0.0	-52.79	307.10	-1.25	-54.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004971100	0	42	0.0	-48.17	324.40	0.98	-47.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004971102	0	40	0.0	-47.93	325.51	-2.11	-50.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004971103	0	42	0.0	-43.94	320.06	1.24	-42.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004971104	0	42	0.0	-60.89	330.60	1.01	-59.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004971105	0	36	0.0	-74.42	313.28	-0.99	-75.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004971106	0	39	0.0	-41.62	311.74	0.25	-41.37
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004971107	0	39	0.0	-41.53	312.90	0.03	-41.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004971108	0	39	0.0	-41.54	317.97	0.83	-40.71
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004971109	0	42	0.0	-46.24	324.54	1.10	-45.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004971110	0	36	0.0	-50.17	305.44	-1.32	-51.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004971111	0	42	0.0	-39.88	331.15	1.20	-38.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004971112	0	41	0.0	-47.46	316.46	-0.39	-47.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004971113	0	39	0.0	-47.34	314.91	0.23	-47.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004971114	0	42	0.0	-45.85	323.67	1.02	-44.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004971115	0	39	0.0	-67.34	323.51	-2.18	-69.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004971116	0	40	0.0	-44.05	317.70	1.15	-42.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004971118	0	40	0.0	-68.50	327.21	0.15	-68.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004971119	0	39	0.0	-66.64	319.19	-0.36	-67.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004971120	0	42	0.0	-72.71	338.14	0.41	-72.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004971121	0	39	0.0	-69.92	312.96	-0.46	-70.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004971122	0	39	0.0	-54.75	313.03	-0.57	-55.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004971124	0	42	0.0	-37.92	330.85	1.38	-36.54
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971125	0	41	0.0	-63.73	326.68	-0.03	-63.76
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004971126	0	39	0.0	-63.85	317.16	-0.13	-63.98
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971127	0	38	0.0	-53.33	312.18	0.36	-52.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004971128	0	42	0.0	-68.93	330.52	0.08	-68.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)OC	REAL250004971129	1	39	0.0	-45.52	317.19	-2.41	-47.93
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004971130	0	42	0.0	-66.03	329.51	0.95	-65.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004971131	0	42	0.0	-42.31	332.92	0.90	-41.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004971132	0	42	0.0	-41.49	330.22	0.85	-40.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004971133	0	40	0.0	-49.62	317.04	-1.82	-51.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004971134	0	37	0.0	-49.39	302.75	-0.57	-49.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004971135	0	35	0.0	-66.47	296.72	-1.53	-68.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004971136	0	44	0.0	-55.50	337.07	0.70	-54.80
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004971137	0	42	0.0	-46.25	330.88	0.41	-45.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004971139	0	42	0.0	-67.05	330.79	-0.06	-67.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004971141	0	42	0.0	-42.00	332.16	0.88	-41.12
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004971142	0	40	0.0	-67.28	324.12	-2.14	-69.42
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971143	0	39	0.0	-52.79	324.98	0.92	-51.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004971144	0	42	0.0	-50.91	327.45	1.14	-49.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004971145	0	44	0.0	-42.79	335.92	0.40	-42.39
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004971146	0	42	0.0	-68.83	330.52	0.08	-68.75
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004971148	0	38	0.0	-83.61	324.52	-1.16	-84.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004971150	1	35	0.0	-83.58	306.02	-1.92	-85.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004971151	0	39	0.0	-60.45	312.62	-0.63	-61.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)SC	REAL250004971152	0	39	0.0	-38.19	324.25	-0.27	-38.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004971153	0	37	0.0	-67.98	307.38	-0.46	-68.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004971156	0	44	0.0	-42.83	343.07	0.58	-42.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004971157	0	40	0.0	-48.34	314.21	-0.33	-48.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004971158	0	36	0.0	-68.78	309.44	-3.08	-71.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004971158	1	36	0.0	-85.47	309.37	-3.06	-88.53
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004971159	0	42	0.0	-38.51	327.79	1.44	-37.07
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC	REAL250004971160	1	36	0.0	-39.87	301.24	-3.26	-43.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004971161	0	41	0.0	-41.26	318.16	-0.08	-41.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004971162	0	41	0.0	-42.40	321.09	-0.20	-42.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004971163	0	42	0.0	-38.70	327.88	1.44	-37.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004971164	0	40	0.0	-47.04	324.21	0.64	-46.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004971165	0	44	0.0	-44.04	342.96	0.43	-43.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004971166	0	42	0.0	-66.84	327.57	1.15	-65.69
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004971168	0	40	0.0	-65.98	320.36	0.96	-65.02
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004971169	0	40	0.0	-44.97	311.79	-2.11	-47.08
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971170	0	38	0.0	-42.50	304.43	-0.70	-43.20
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971171	0	38	0.0	-42.26	304.36	-0.70	-42.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004971172	0	39	0.0	-54.85	311.31	-0.57	-55.42
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004971173	0	38	0.0	-74.51	313.36	-2.76	-77.27
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971177	1	38	0.0	-45.10	308.29	-0.81	-45.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004971178	0	42	0.0	-55.39	326.70	0.83	-54.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004971179	0	38	0.0	-68.76	311.90	-1.01	-69.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004971180	0	39	0.0	-47.65	312.12	-0.13	-47.78
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004971181	0	40	0.0	-58.14	317.83	-0.24	-58.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004971182	0	40	0.0	-72.41	318.03	0.92	-71.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004971183	0	40	0.0	-67.48	323.04	-2.21	-69.69
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004971184	0	40	0.0	-69.26	316.03	1.13	-68.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004971185	0	39	0.0	-66.23	314.33	-0.63	-66.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004971186	0	40	0.0	-70.17	327.20	0.32	-69.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004971187	1	37	0.0	-70.23	313.72	0.02	-70.21
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004971188	0	42	0.0	-57.95	327.83	0.69	-57.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004971189	0	42	0.0	-64.56	332.69	-0.07	-64.63
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004971190	0	40	0.0	-51.84	314.64	0.83	-51.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004971191	0	40	0.0	-56.02	321.72	0.84	-55.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004971192	0	39	0.0	-78.19	320.67	-0.41	-78.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004971193	0	39	0.0	-69.97	321.63	-0.36	-70.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004971194	0	37	0.0	-76.71	306.20	-0.43	-77.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004971195	0	37	0.0	-58.49	301.35	0.27	-58.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250004971196	0	36	0.0	-43.94	303.76	-0.80	-44.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004971198	0	40	0.0	-41.44	313.57	0.91	-40.53
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004971199	0	39	0.0	-57.50	312.31	0.33	-57.17
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971200	1	38	0.0	-48.32	319.99	-1.53	-49.85
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971201	1	38	0.0	-46.11	320.64	-1.78	-47.89
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971202	0	38	0.0	-44.04	321.08	-1.43	-45.47
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971203	0	36	0.0	-42.35	306.62	-0.86	-43.21
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971204	0	38	0.0	-44.86	321.08	-1.43	-46.29
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)[C@H]2C[C@H]21	REAL250004971205	0	37	0.0	-71.51	317.39	-1.33	-72.84
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C12CCC1CC[NH2+]2	REAL250004971206	0	37	0.0	-48.45	311.25	-0.36	-48.81
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C12CC(C1)C[NH2+]2	REAL250004971208	0	34	0.0	-48.70	296.60	-1.31	-50.01
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C12CCC(C[NH2+]1)C2	REAL250004971209	0	37	0.0	-46.95	311.59	-0.74	-47.69
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971210	1	36	0.0	-47.90	316.30	-1.71	-49.61
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971211	0	36	0.0	-57.61	302.31	-1.26	-58.87
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CCC[NH2+]CC1	REAL250004971212	0	37	0.0	-72.57	311.30	-0.19	-72.76
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971213	0	35	0.0	-68.81	299.15	-2.42	-71.23
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004971214	0	33	0.0	-50.04	293.62	-2.55	-52.59
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971215	0	35	0.0	-43.17	294.16	-2.37	-45.54
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971216	0	34	0.0	-78.33	301.27	-1.98	-80.31
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971217	0	36	0.0	-47.27	308.14	-1.55	-48.82
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971218	0	36	0.0	-61.17	311.35	-0.85	-62.02
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=CO1	REAL250004971219	0	33	0.0	-77.80	306.23	-2.64	-80.44
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971221	0	36	0.0	-69.92	311.66	-3.09	-73.01
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004971222	0	36	0.0	-61.06	312.10	-1.77	-62.83
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CCN3C=CN=N3)(C1)C2	REAL250004971223	0	37	0.0	-82.29	322.39	-1.27	-83.56
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971224	0	36	0.0	-71.12	311.51	-1.84	-72.96
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971225	0	36	0.0	-43.10	302.11	-1.80	-44.90
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971226	0	33	0.0	-59.13	290.38	-2.44	-61.57
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004971227	0	34	0.0	-46.13	292.14	-1.22	-47.35
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971228	0	34	0.0	-49.65	293.28	-2.70	-52.35
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004971229	0	34	0.0	-44.47	290.67	-1.22	-45.69
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004971230	0	37	0.0	-36.77	302.16	0.21	-36.56
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004971231	0	37	0.0	-59.97	305.53	-0.95	-60.92
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004971232	0	37	0.0	-47.48	312.02	-0.22	-47.70
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCC[NH2+]1	REAL250004971233	0	33	0.0	-43.57	286.15	-1.61	-45.18
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC[NH2+]CC1	REAL250004971234	0	36	0.0	-66.12	305.06	-1.03	-67.15
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971237	0	32	0.0	-66.98	285.48	-3.03	-70.01
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCC[NH2+]C1	REAL250004971238	0	36	0.0	-60.45	304.95	-1.06	-61.51
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971239	1	35	0.0	-47.22	297.20	-2.43	-49.65
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971240	1	38	0.0	-46.62	320.64	-1.78	-48.40
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971241	0	35	0.0	-72.00	306.98	-2.24	-74.24
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971243	1	32	0.0	-46.25	282.00	-3.04	-49.29
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCCC1	REAL250004971246	1	36	0.0	-51.54	305.87	-1.96	-53.50
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971247	0	38	0.0	-74.00	328.47	-1.46	-75.46
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971249	0	32	0.0	-56.68	285.72	-1.95	-58.63
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004971250	0	34	0.0	-43.89	296.16	-0.96	-44.85
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971251	1	36	0.0	-49.11	307.98	-1.48	-50.59
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971252	0	32	0.0	-45.60	281.13	-3.00	-48.60
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971253	1	38	0.0	-48.04	318.93	-1.66	-49.70
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC[NH2+]C1	REAL250004971254	0	33	0.0	-55.61	286.24	-1.82	-57.43
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971255	0	33	0.0	-67.60	301.39	-5.96	-73.56
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971256	0	36	0.0	-43.53	317.52	-0.10	-43.63
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971257	0	36	0.0	-53.24	317.39	-0.38	-53.62
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971258	0	35	0.0	-41.67	303.01	-1.14	-42.81
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971259	0	38	0.0	-53.38	324.57	-0.57	-53.95
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971260	0	33	0.0	-41.58	295.83	-0.94	-42.52
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1CCCC[NH2+]1	REAL250004971261	0	36	0.0	-42.27	305.07	-0.76	-43.03
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971262	0	32	0.0	-43.81	281.05	-1.97	-45.78
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971263	1	35	0.0	-46.88	298.10	-2.09	-48.97
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1CCC[NH2+]1	REAL250004971264	0	33	0.0	-43.34	286.89	-1.60	-44.94
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1CCCC[NH2+]1	REAL250004971265	0	36	0.0	-42.28	305.51	-0.85	-43.13
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971266	1	35	0.0	-46.34	298.10	-2.10	-48.44
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971267	1	38	0.0	-46.50	316.13	-1.46	-47.96
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004971268	0	34	0.0	-70.54	298.96	-0.98	-71.52
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971269	0	36	0.0	-41.90	306.38	-0.80	-42.70
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1C[NH2+]CCO1	REAL250004971270	0	34	0.0	-64.52	297.12	-2.33	-66.85
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971271	0	32	0.0	-43.55	285.85	-1.65	-45.20
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971272	0	33	0.0	-66.30	290.34	-2.62	-68.92
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971273	1	35	0.0	-47.15	303.49	-2.27	-49.42
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CSC[NH2+]1	REAL250004971274	1	31	0.0	-41.33	285.99	-1.77	-43.10
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971275	1	36	0.0	-49.57	315.66	-3.98	-53.55
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971276	0	32	0.0	-43.82	281.05	-1.97	-45.79
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971277	1	38	0.0	-47.13	324.99	-1.49	-48.62
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971278	0	32	0.0	-62.24	281.37	-3.14	-65.38
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC[NH2+]C1	REAL250004971279	0	36	0.0	-57.18	305.60	-1.31	-58.49
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971280	0	32	0.0	-44.74	281.13	-3.00	-47.74
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971281	0	32	0.0	-45.61	281.13	-3.00	-48.61
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971282	0	38	0.0	-44.62	316.23	-1.68	-46.30
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004971284	1	33	0.0	-51.39	287.68	-2.47	-53.86
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC[NH2+]1	REAL250004971286	0	36	0.0	-46.84	305.49	-1.05	-47.89
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971288	0	33	0.0	-63.77	297.78	-3.47	-67.24
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971289	0	38	0.0	-63.12	319.84	-1.86	-64.98
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971290	0	35	0.0	-65.55	303.45	-2.30	-67.85
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971291	0	35	0.0	-43.29	296.40	-2.42	-45.71
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)O1	REAL250004971292	0	33	0.0	-79.74	305.92	-2.63	-82.37
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C12CCC(CC1)[NH2+]2	REAL250004971293	0	37	0.0	-45.32	310.11	-0.73	-46.05
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1(F)CC[NH2+]C1	REAL250004971294	0	33	0.0	-57.30	292.34	-1.78	-59.08
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971295	1	32	0.0	-46.67	281.99	-3.04	-49.71
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971296	0	36	0.0	-43.71	306.88	-1.25	-44.96
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1C[NH2+]CC12CC2	REAL250004971298	0	37	0.0	-60.12	317.01	-0.66	-60.78
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971300	0	38	0.0	-69.33	310.42	-1.90	-71.23
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC12CC[NH2+]C2	REAL250004971301	0	37	0.0	-65.98	316.12	-0.43	-66.41
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C[NH2+]C1	REAL250004971302	0	33	0.0	-55.91	288.73	-2.10	-58.01
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971303	0	33	0.0	-63.46	296.30	-3.74	-67.20
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971304	0	31	0.0	-45.49	291.59	-1.16	-46.65
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971307	0	38	0.0	-42.92	325.13	-0.21	-43.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004971308	0	36	0.0	-48.05	303.60	-0.77	-48.82
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971309	0	35	0.0	-42.10	302.73	-1.13	-43.23
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971310	0	38	0.0	-41.80	324.23	-0.37	-42.17
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971311	0	36	0.0	-40.14	312.72	-0.41	-40.55
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971312	0	36	0.0	-65.21	306.52	-1.03	-66.24
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1C[NH2+]CCO1	REAL250004971313	0	34	0.0	-64.48	297.14	-2.33	-66.81
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004971315	0	36	0.0	-46.03	305.95	-1.89	-47.92
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971316	1	36	0.0	-45.95	315.10	-1.53	-47.48
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1C[NH2+]CCO1	REAL250004971318	0	34	0.0	-63.54	297.13	-2.33	-65.87
[NH3+]C(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CCC1	REAL250004971319	1	36	0.0	-47.12	309.86	-1.70	-48.82
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971320	0	35	0.0	-57.25	303.11	-1.26	-58.51
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971321	0	35	0.0	-44.78	297.31	-1.28	-46.06
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971322	0	33	0.0	-65.96	289.71	-2.65	-68.61
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971323	0	35	0.0	-63.22	297.66	-2.51	-65.73
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971325	0	38	0.0	-66.92	328.72	-0.36	-67.28
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1CSC[NH2+]1	REAL250004971326	1	31	0.0	-42.17	288.14	-1.75	-43.92
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971327	0	36	0.0	-45.63	302.00	-0.98	-46.61
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971329	0	34	0.0	-43.55	293.24	-4.43	-47.98
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971330	0	36	0.0	-43.44	314.03	-3.87	-47.31
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1C2CCC[NH2+]C21	REAL250004971331	0	37	0.0	-59.76	313.82	-0.28	-60.04
[NH3+]C(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971332	1	33	0.0	-49.45	289.55	-2.31	-51.76
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971333	0	35	0.0	-68.44	302.65	-2.52	-70.96
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971334	0	32	0.0	-43.89	281.06	-1.97	-45.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004971335	0	33	0.0	-49.36	292.33	-1.24	-50.60
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971336	1	38	0.0	-47.15	324.99	-1.49	-48.64
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971339	0	36	0.0	-67.72	306.72	-2.03	-69.75
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC[NH2+]C1	REAL250004971340	0	31	0.0	-65.81	281.18	-1.89	-67.70
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CCC[NH2+]C1	REAL250004971341	0	34	0.0	-64.70	296.37	-0.99	-65.69
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971342	1	33	0.0	-46.85	295.23	-2.50	-49.35
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1CCC[NH2+]C1	REAL250004971345	0	36	0.0	-58.74	305.10	-1.07	-59.81
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=CO1	REAL250004971346	0	33	0.0	-55.10	302.33	-2.74	-57.84
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971347	0	33	0.0	-75.02	308.51	-2.45	-77.47
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971348	0	36	0.0	-43.69	306.88	-1.25	-44.94
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971349	0	36	0.0	-42.94	307.38	-1.27	-44.21
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)OC=C1	REAL250004971350	0	33	0.0	-52.89	300.70	-2.80	-55.69
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971351	1	38	0.0	-48.08	311.38	-1.89	-49.97
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971352	0	36	0.0	-67.87	318.73	-3.63	-71.50
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1[NH2+]CCC12CC2	REAL250004971353	0	37	0.0	-44.67	314.94	-0.19	-44.86
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971355	0	36	0.0	-66.88	314.41	-1.83	-68.71
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971356	0	36	0.0	-71.04	311.11	-1.91	-72.95
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004971357	0	36	0.0	-52.97	306.30	-2.09	-55.06
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971358	0	38	0.0	-64.46	321.90	-1.48	-65.94
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004971359	0	36	0.0	-63.98	312.38	-1.58	-65.56
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971360	0	35	0.0	-54.36	307.40	-1.10	-55.46
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC=CC1	REAL250004971362	1	34	0.0	-50.23	297.94	-2.03	-52.26
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971363	0	32	0.0	-68.01	291.95	-2.98	-70.99
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971365	0	36	0.0	-53.96	320.20	-0.54	-54.50
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971367	0	36	0.0	-62.63	307.83	-2.10	-64.73
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCN3C=CN=N3)C[C@@H]12	REAL250004971368	0	34	0.0	-67.76	302.62	-1.90	-69.66
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C1	REAL250004971371	0	33	0.0	-69.88	304.68	-4.51	-74.39
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=NN1	REAL250004971371	1	33	0.0	-85.59	304.57	-4.51	-90.10
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971373	0	38	0.0	-43.30	313.32	-1.58	-44.88
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971374	0	38	0.0	-42.51	313.73	-1.59	-44.10
CC12CC(C(=O)[N-]S(=O)(=O)CCN3C=CN=N3)(C1)[NH2+]C2	REAL250004971375	0	37	0.0	-48.21	318.42	-0.84	-49.05
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C[NH2+]C2	REAL250004971377	0	37	0.0	-66.21	315.56	-0.52	-66.73
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971378	0	35	0.0	-43.86	299.58	-2.20	-46.06
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971379	0	35	0.0	-44.63	299.58	-2.20	-46.83
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971380	0	36	0.0	-55.21	306.50	-2.05	-57.26
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971383	1	35	0.0	-47.13	303.50	-2.27	-49.40
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971384	0	35	0.0	-70.42	307.82	-2.46	-72.88
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971385	0	36	0.0	-47.38	307.30	-1.59	-48.97
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971386	0	30	0.0	-63.73	274.33	-3.07	-66.80
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971387	0	37	0.0	-60.08	313.00	-1.73	-61.81
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004971388	0	37	0.0	-67.79	312.30	-0.65	-68.44
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC[NH2+]CCC1	REAL250004971389	0	37	0.0	-69.02	311.20	-0.34	-69.36
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC([NH3+])C1	REAL250004971390	0	36	0.0	-67.20	309.54	-2.09	-69.29
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971391	0	37	0.0	-71.11	321.42	-1.19	-72.30
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC=CC1	REAL250004971392	0	37	0.0	-52.64	312.32	-0.71	-53.35
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC[NH2+]C12CC2	REAL250004971393	0	37	0.0	-56.79	316.93	-0.64	-57.43
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCN3C=CN=N3)C[C@H]12	REAL250004971394	0	34	0.0	-76.02	301.34	-1.87	-77.89
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1C=CC[NH2+]C1	REAL250004971395	0	34	0.0	-59.41	296.55	-1.19	-60.60
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004971396	0	37	0.0	-42.75	308.96	-0.57	-43.32
CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C[NH2+]1	REAL250004971397	0	36	0.0	-54.38	307.22	-1.11	-55.49
CC(N)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004971398	0	41	0.0	-9.98	292.43	1.05	-8.93
CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)CON)[C@H]3C2	REAL250004971399	0	39	0.0	-14.20	291.57	1.67	-12.53
C[C@@H](N)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004971401	0	41	0.0	-10.13	293.49	0.97	-9.16
C[C@H](N)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004971402	0	41	0.0	-11.68	292.78	1.07	-10.61
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971404	0	32	0.0	-70.13	292.93	-1.79	-71.92
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)CC1	REAL250004971405	0	30	0.0	-51.04	286.48	-1.90	-52.94
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971406	0	32	0.0	-63.17	287.60	-2.01	-65.18
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971407	0	30	0.0	-59.64	283.35	-1.75	-61.39
O=C([N-]S(=O)(=O)C1=CC(Cl)=CC=N1)C1CCC[NH2+]1	REAL250004971408	0	30	0.0	-43.79	279.89	-1.03	-44.82
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971409	0	29	0.0	-67.98	279.22	-2.44	-70.42
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971410	1	26	0.0	-48.23	257.28	-3.26	-51.49
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971411	1	32	0.0	-47.39	290.56	-1.85	-49.24
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971412	0	32	0.0	-73.29	300.72	-1.65	-74.94
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971413	1	29	0.0	-46.90	274.98	-2.40	-49.30
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971415	0	26	0.0	-45.32	257.91	-1.90	-47.22
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971417	0	29	0.0	-57.34	279.46	-1.36	-58.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971418	0	29	0.0	-45.41	274.91	-2.38	-47.79
O=C([N-]S(=O)(=O)C1=CC(Cl)=CC=N1)C1CC[NH2+]C1	REAL250004971419	0	30	0.0	-56.85	279.19	-1.17	-58.02
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971420	0	32	0.0	-41.75	296.76	-0.55	-42.30
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971421	0	30	0.0	-41.61	288.81	-0.29	-41.90
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971422	1	26	0.0	-48.14	256.53	-3.21	-51.35
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971423	0	29	0.0	-44.26	274.04	-1.35	-45.61
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971424	1	32	0.0	-47.05	290.18	-1.78	-48.83
O=C([N-]S(=O)(=O)C1=CC(Cl)=CC=N1)[C@@H]1CCC[NH2+]1	REAL250004971425	0	30	0.0	-44.48	280.31	-1.03	-45.51
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971426	1	26	0.0	-48.11	256.13	-3.14	-51.25
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971427	1	32	0.0	-47.59	289.78	-1.79	-49.38
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971428	0	29	0.0	-43.55	279.59	-1.05	-44.60
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)C1	REAL250004971429	0	30	0.0	-67.93	284.06	-2.02	-69.95
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971430	1	32	0.0	-47.08	297.23	-1.68	-48.76
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971431	0	29	0.0	-44.22	274.79	-1.40	-45.62
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971432	0	29	0.0	-63.45	275.11	-2.55	-66.00
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971433	0	29	0.0	-45.31	274.13	-2.33	-47.64
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971434	0	29	0.0	-45.34	274.11	-2.32	-47.66
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)CCC1	REAL250004971435	1	30	0.0	-50.73	281.48	-1.91	-52.64
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971436	0	30	0.0	-63.96	291.55	-2.76	-66.72
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971437	0	32	0.0	-66.52	297.19	-1.70	-68.22
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971438	0	32	0.0	-43.35	290.11	-1.76	-45.11
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971439	1	29	0.0	-46.60	274.98	-2.40	-49.00
CC1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)C[NH2+]C1	REAL250004971441	0	30	0.0	-56.44	282.49	-1.51	-57.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971442	0	30	0.0	-65.84	286.27	-2.96	-68.80
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971443	0	28	0.0	-45.32	285.34	-0.56	-45.88
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971444	0	32	0.0	-42.38	296.47	-0.56	-42.94
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971445	0	32	0.0	-58.40	296.86	-0.67	-59.07
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971446	0	32	0.0	-45.20	291.04	-0.70	-45.90
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)C1	REAL250004971447	0	30	0.0	-66.78	282.71	-2.01	-68.79
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971448	0	32	0.0	-64.49	291.40	-1.92	-66.41
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1)C1CC1	REAL250004971449	1	30	0.0	-46.94	285.66	-1.51	-48.45
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971450	0	32	0.0	-69.78	296.39	-1.92	-71.70
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971451	0	29	0.0	-44.17	274.04	-1.34	-45.51
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)CC1	REAL250004971452	0	30	0.0	-48.83	284.75	-0.42	-49.25
O=C([N-]S(=O)(=O)C1=CC(Cl)=CC=N1)C1=CC[NH2+]C1	REAL250004971453	0	28	0.0	-66.50	274.18	-1.28	-67.78
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971454	1	30	0.0	-44.31	290.05	-1.93	-46.24
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971457	0	32	0.0	-55.22	301.14	-0.51	-55.73
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971458	0	29	0.0	-68.13	285.69	-2.40	-70.53
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971464	0	32	0.0	-44.79	292.57	-1.52	-46.31
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971465	0	32	0.0	-44.19	292.56	-1.52	-45.71
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971467	1	32	0.0	-46.91	296.47	-1.63	-48.54
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971468	0	27	0.0	-64.97	267.32	-2.44	-67.41
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971469	0	37	0.0	-73.91	310.78	-0.30	-74.21
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CC1	REAL250004971470	0	35	0.0	-54.37	305.25	-0.44	-54.81
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971471	0	37	0.0	-46.78	305.79	-0.26	-47.04
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971472	0	35	0.0	-63.28	302.00	-0.30	-63.58
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CCC[NH2+]1	REAL250004971473	0	35	0.0	-46.69	297.77	0.47	-46.22
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971474	0	34	0.0	-71.81	297.11	-0.95	-72.76
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971475	1	31	0.0	-50.84	274.78	-1.70	-52.54
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971476	1	37	0.0	-50.11	308.42	-0.35	-50.46
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971477	0	37	0.0	-77.36	318.60	-0.16	-77.52
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971478	1	34	0.0	-49.57	293.63	-0.97	-50.54
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971480	0	31	0.0	-48.03	275.80	-0.41	-48.44
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971482	0	34	0.0	-60.84	297.35	0.14	-60.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971483	0	34	0.0	-48.31	292.76	-0.88	-49.19
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CC[NH2+]C1	REAL250004971484	0	35	0.0	-63.13	298.82	0.25	-62.88
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971485	0	37	0.0	-44.49	314.65	0.96	-43.53
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971486	0	35	0.0	-44.48	307.45	1.15	-43.33
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971487	1	31	0.0	-50.81	274.80	-1.71	-52.52
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971488	0	34	0.0	-46.96	292.67	0.10	-46.86
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971489	1	37	0.0	-49.66	309.75	-0.03	-49.69
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)[C@@H]1CCC[NH2+]1	REAL250004971490	0	35	0.0	-47.65	298.94	0.42	-47.23
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971491	1	31	0.0	-51.13	275.16	-1.77	-52.90
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971492	1	37	0.0	-50.37	308.42	-0.35	-50.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971493	0	34	0.0	-46.50	297.48	0.44	-46.06
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)C1	REAL250004971494	0	35	0.0	-71.80	301.92	-0.54	-72.34
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971495	1	37	0.0	-50.04	315.12	-0.19	-50.23
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971496	0	34	0.0	-46.96	292.68	0.09	-46.87
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971497	0	34	0.0	-66.86	293.00	-1.06	-67.92
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971498	0	34	0.0	-48.62	292.77	-0.89	-49.51
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971499	0	34	0.0	-48.32	292.77	-0.89	-49.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CCC1	REAL250004971500	1	35	0.0	-53.29	299.33	-0.41	-53.70
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971501	0	35	0.0	-67.79	309.41	-1.26	-69.05
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971502	0	37	0.0	-70.07	315.08	-0.21	-70.28
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971503	0	37	0.0	-64.87	307.67	-0.56	-65.43
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971504	1	34	0.0	-49.35	293.61	-0.96	-50.31
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)C[NH2+]C1	REAL250004971506	0	35	0.0	-59.62	300.36	-0.01	-59.63
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971507	0	35	0.0	-66.29	308.03	-1.53	-67.82
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971508	0	33	0.0	-48.31	303.23	0.94	-47.37
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971509	0	37	0.0	-45.16	314.36	0.93	-44.23
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971510	0	37	0.0	-61.70	314.74	0.82	-60.88
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971511	0	37	0.0	-48.15	308.93	0.79	-47.36
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)C1	REAL250004971512	0	35	0.0	-70.16	301.34	-0.56	-70.72
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971513	0	37	0.0	-68.06	309.29	-0.43	-68.49
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CC1	REAL250004971514	1	35	0.0	-52.57	301.19	-0.25	-52.82
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971515	0	37	0.0	-73.67	314.28	-0.43	-74.10
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971516	0	34	0.0	-46.92	292.69	0.09	-46.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CC1	REAL250004971517	0	35	0.0	-51.96	305.58	0.58	-51.38
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1=CC[NH2+]C1	REAL250004971518	0	33	0.0	-70.00	292.81	0.18	-69.82
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971519	1	35	0.0	-47.00	307.94	-0.44	-47.44
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971522	0	37	0.0	-58.53	319.03	0.99	-57.54
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971523	0	34	0.0	-72.01	303.58	-0.91	-72.92
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971529	0	37	0.0	-47.71	311.22	-0.09	-47.80
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971530	0	37	0.0	-47.31	311.20	-0.08	-47.39
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971532	1	37	0.0	-49.80	315.11	-0.19	-49.99
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971533	0	32	0.0	-68.38	285.96	-0.99	-69.37
CC1CCS(=O)(=O)N1C(=O)C(N)CC1=NC=CS1	REAL250004971541	0	33	0.0	-13.62	282.01	-0.97	-14.59
CC(N)C1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004971550	0	33	0.0	-17.78	283.22	-0.28	-18.06
CC1CCS(=O)(=O)N1C(=O)CC1CNC2=CC=CC=C21	REAL250004971554	0	38	0.0	-13.86	304.34	3.04	-10.82
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCNCC2=N1	REAL250004971557	1	37	0.0	-16.87	293.46	1.27	-15.60
C=CCOC(=O)[C@@H](N)CC(=O)N1C(C)CCS1(=O)=O	REAL250004971559	0	37	0.0	-14.49	309.47	0.51	-13.98
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC=C1N	REAL250004971560	0	37	0.0	-14.03	300.52	2.79	-11.24
CC1CCS(=O)(=O)N1C(=O)C(N)CCCCC#N	REAL250004971562	0	37	0.0	-18.15	298.77	0.98	-17.17
CC1CCS(=O)(=O)N1C(=O)C(N)CCCC#N	REAL250004971563	0	34	0.0	-15.67	279.14	0.24	-15.43
CC1CCS(=O)(=O)N1C(=O)C1=COC(CN)=C1	REAL250004971568	1	31	0.0	-16.10	255.99	-0.96	-17.06
CC(C)OC[C@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971577	0	37	0.0	-13.52	291.97	-1.08	-14.60
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC2=C1CCN2	REAL250004971582	0	34	0.0	-17.36	276.26	1.62	-15.74
COC1=CC=CC(NCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004971584	0	38	0.0	-15.21	309.77	1.59	-13.62
CC(C(=O)N1C(C)CCS1(=O)=O)N1CCNCC1=O	REAL250004971585	0	38	0.0	-18.89	289.59	0.02	-18.87
CC1CCS(=O)(=O)N1C(=O)C1CNCCS1(=O)=O	REAL250004971588	0	34	0.0	-22.49	276.15	-3.16	-25.65
C=C(Cl)CC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971592	0	31	0.0	-13.54	264.76	0.02	-13.52
CC1=C(C(=O)N2C(C)CCS2(=O)=O)OC(CN)=C1	REAL250004971593	1	34	0.0	-16.93	278.88	1.01	-15.92
COCC1(C(=O)N2C(C)CCS2(=O)=O)CNCCO1	REAL250004971594	1	39	0.0	-10.06	282.01	0.44	-9.62
CC1CCS(=O)(=O)N1C(=O)C1=C(CN)OC=N1	REAL250004971598	0	30	0.0	-17.25	251.67	-2.92	-20.17
CC1CCS(=O)(=O)N1C(=O)CCC1=C(N)C=NN1C	REAL250004971603	0	37	0.0	-16.28	304.38	0.30	-15.98
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(N)=C1	REAL250004971611	0	31	0.0	-16.87	250.81	0.94	-15.93
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)C=C1	REAL250004971612	0	31	0.0	-17.20	249.72	1.00	-16.20
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004971614	0	38	0.0	-14.70	299.33	2.15	-12.55
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004971616	0	34	0.0	-13.67	273.24	1.12	-12.55
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1N	REAL250004971621	0	34	0.0	-17.22	268.62	1.72	-15.50
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1N	REAL250004971622	0	34	0.0	-17.55	268.52	1.72	-15.83
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(N)C=C1	REAL250004971623	0	34	0.0	-15.08	282.49	1.90	-13.18
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(N)=C1	REAL250004971624	0	34	0.0	-15.33	282.42	1.88	-13.45
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2NCCC2=C1	REAL250004971626	0	35	0.0	-17.64	275.73	2.26	-15.38
CC1CCS(=O)(=O)N1C(=O)CNC1=CC=CC=C1	REAL250004971630	0	34	0.0	-13.81	280.29	2.29	-11.52
CSCC[C@@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971631	0	34	0.0	-12.55	281.51	0.18	-12.37
CC1CCS(=O)(=O)N1C(=O)[C@H](N)C1=CC=CC=C1	REAL250004971632	0	34	0.0	-13.78	273.56	1.04	-12.74
CC1CCS(=O)(=O)N1C(=O)C1NCCC2=CC=CC=C21	REAL250004971634	0	38	0.0	-16.73	295.54	2.23	-14.50
COCCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971637	0	34	0.0	-14.36	268.58	-2.02	-16.38
CC1CCS(=O)(=O)N1C(=O)C(N)C1=CC=CC=C1	REAL250004971638	0	34	0.0	-13.56	272.90	1.08	-12.48
CC1CCS(=O)(=O)N1C(=O)C1=CC(N)=CC=C1Cl	REAL250004971640	0	31	0.0	-16.52	271.22	1.58	-14.94
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(F)C(N)=C1	REAL250004971642	0	31	0.0	-14.94	256.28	1.05	-13.89
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)N=C1	REAL250004971645	0	30	0.0	-16.60	244.60	0.09	-16.51
CC1CCS(=O)(=O)N1C(=O)CC1COCCN1	REAL250004971646	1	35	0.0	-14.18	276.37	-1.33	-15.51
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(N)S1	REAL250004971647	0	27	0.0	-15.85	236.94	-0.32	-16.17
CC1CCS(=O)(=O)N1C(=O)C1=CSC(CN)=N1	REAL250004971648	0	30	0.0	-18.38	263.61	-1.01	-19.39
CC1CCS(=O)(=O)N1C(=O)CNCC(F)(F)F	REAL250004971649	0	30	0.0	-14.29	264.40	-0.39	-14.68
CC1CCS(=O)(=O)N1C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004971650	0	38	0.0	-12.87	289.33	2.92	-9.95
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CCS(C)(=O)=O	REAL250004971651	0	36	0.0	-21.63	300.51	-3.50	-25.13
CC1=C(C(=O)N2C(C)CCS2(=O)=O)SC(N)=N1	REAL250004971653	0	30	0.0	-15.88	254.00	0.30	-15.58
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)C=C1Cl	REAL250004971655	0	31	0.0	-16.59	271.11	1.58	-15.01
CC1CCS(=O)(=O)N1C(=O)CN1CCNCC1=O	REAL250004971657	0	35	0.0	-20.97	283.16	-1.49	-22.46
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)C=C1O	REAL250004971658	0	32	0.0	-17.87	266.63	-1.48	-19.35
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1CCCN2	REAL250004971659	0	38	0.0	-16.90	296.61	3.12	-13.78
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(CN)O1	REAL250004971660	1	31	0.0	-16.86	261.06	0.30	-16.56
CC1=CC=CC=C1C(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971670	0	37	0.0	-14.47	292.20	1.34	-13.13
CC1=CC=C(C(N)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004971671	0	37	0.0	-13.59	294.23	1.76	-11.83
CC1CCS(=O)(=O)N1C(=O)CCC1=CN=C(N)S1	REAL250004971674	0	33	0.0	-15.65	288.85	1.01	-14.64
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(CN)N=C1	REAL250004971677	1	32	0.0	-16.97	262.51	-2.09	-19.06
CC1CCS(=O)(=O)N1C(=O)C1=CC(N)=NN1C	REAL250004971678	0	31	0.0	-17.31	251.20	-0.34	-17.65
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C(N)=C1	REAL250004971679	0	31	0.0	-20.82	259.03	0.28	-20.54
CC1=CC=C(N)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004971680	0	34	0.0	-16.15	273.82	1.72	-14.43
CNC(C(=O)N1C(C)CCS1(=O)=O)C1=CN(C)N=C1	REAL250004971682	0	37	0.0	-15.51	300.48	-0.33	-15.84
CCC(C)CC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971683	0	39	0.0	-11.00	293.79	0.89	-10.11
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(N)=N1	REAL250004971687	0	30	0.0	-17.14	250.56	1.39	-15.75
CC1CCS(=O)(=O)N1C(=O)C1CNC2=CC=CC=C21	REAL250004971689	0	35	0.0	-14.33	276.81	2.39	-11.94
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(N)C=N1	REAL250004971692	0	29	0.0	-17.26	245.28	-0.46	-17.72
C=CCCCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971693	0	37	0.0	-12.73	290.72	1.03	-11.70
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC=C1N	REAL250004971695	0	34	0.0	-14.57	279.09	1.99	-12.58
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCNC2=C1	REAL250004971697	0	35	0.0	-17.50	275.74	2.24	-15.26
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)C=N1	REAL250004971699	0	30	0.0	-18.14	250.40	0.55	-17.59
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(CN)=C1	REAL250004971702	1	33	0.0	-16.40	267.94	-1.08	-17.48
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1CCN2	REAL250004971705	0	35	0.0	-16.55	281.32	2.40	-14.15
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(N)C=N1	REAL250004971706	0	33	0.0	-18.10	275.89	0.28	-17.82
CNC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004971707	0	34	0.0	-16.83	270.71	1.85	-14.98
CC(C)CCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971708	0	39	0.0	-12.51	295.48	0.99	-11.52
CC1CCC(N)(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004971713	0	37	0.0	-10.44	274.19	1.54	-8.90
COC(=O)CC[C@@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971717	0	36	0.0	-17.02	290.28	-0.26	-17.28
COC(=O)C[C@@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971718	0	33	0.0	-15.71	267.86	-1.00	-16.71
CC1CCS(=O)(=O)N1C(=O)C1C2NCCOC21	REAL250004971720	0	33	0.0	-13.86	251.92	-0.61	-14.47
CC1CCS(=O)(=O)N1C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004971727	1	37	0.0	-17.74	301.01	-1.06	-18.80
CC1CCS(=O)(=O)N1C(=O)C(N)CC(F)(F)F	REAL250004971728	0	30	0.0	-12.42	253.49	-0.47	-12.89
CC1=C(C(=O)N2C(C)CCS2(=O)=O)SC(CN)=N1	REAL250004971729	0	33	0.0	-15.27	276.62	-0.96	-16.23
CC1CCS(=O)(=O)N1C(=O)C1=C2CNCCN2C=N1	REAL250004971736	1	35	0.0	-20.97	278.55	1.41	-19.56
CC1CCS(=O)(=O)N1C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004971737	0	36	0.0	-15.47	286.92	0.81	-14.66
CC1=CC=CN=C1CC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971738	0	39	0.0	-16.26	299.59	0.85	-15.41
CC1CCS(=O)(=O)N1C(=O)C(N)CCC1=CC=NC=C1	REAL250004971739	0	39	0.0	-15.25	311.13	0.94	-14.31
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004971744	0	36	0.0	-13.61	291.61	0.20	-13.41
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(N)=C1	REAL250004971745	0	30	0.0	-16.36	245.59	0.09	-16.27
CC1CCS(=O)(=O)N1C(=O)C(N)CC1CC=CCC1	REAL250004971746	0	41	0.0	-12.22	297.70	1.77	-10.45
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CC1CCCCC1	REAL250004971750	0	43	0.0	-12.44	315.17	2.12	-10.32
CC1CCS(=O)(=O)N1C(=O)C(N)CCC1=CC=CC=N1	REAL250004971751	0	39	0.0	-14.87	312.40	0.96	-13.91
CC1CCS(=O)(=O)N1C(=O)C(N)CN1C=NC=N1	REAL250004971752	0	33	0.0	-18.33	272.52	0.66	-17.67
CC1CCS(=O)(=O)N1C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004971753	0	40	0.0	-13.90	316.24	2.72	-11.18
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004971754	0	40	0.0	-12.61	318.24	2.76	-9.85
CC1CCS(=O)(=O)N1C(=O)C1CNCC2=CNN=C21	REAL250004971755	1	35	0.0	-19.27	279.26	-1.72	-20.99
CC1CCS(=O)(=O)N1C(=O)C(N)CC1CCCCO1	REAL250004971758	0	41	0.0	-13.38	311.00	0.11	-13.27
CCN1N=CC(N)=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004971761	0	38	0.0	-16.34	316.24	0.97	-15.37
CC1=NC(N)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004971769	0	32	0.0	-16.63	264.18	1.15	-15.48
CC1CCS(=O)(=O)N1C(=O)C(N)CC1CCOC1	REAL250004971770	0	38	0.0	-13.76	285.25	-0.74	-14.50
COC(=O)[C@@]1(N)C[C@H](C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004971771	0	37	0.0	-13.69	296.20	0.34	-13.35
CC1CCS(=O)(=O)N1C(=O)CNCCC(F)(F)F	REAL250004971781	1	33	0.0	-13.78	285.27	0.28	-13.50
CC1CCS(=O)(=O)N1C(=O)CN1C=C(N)C=N1	REAL250004971786	0	31	0.0	-18.25	263.18	-0.74	-18.99
CC1CCS(=O)(=O)N1C(=O)C(N)CC1=CC=CS1	REAL250004971788	0	34	0.0	-12.41	287.47	1.02	-11.39
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2NCCOC2=C1	REAL250004971790	0	36	0.0	-20.87	284.52	1.14	-19.73
COC(=O)[C@H](N)CC(=O)N1C(C)CCS1(=O)=O	REAL250004971791	0	33	0.0	-14.85	277.19	-1.02	-15.87
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004971793	0	35	0.0	-18.29	284.87	1.75	-16.54
CO[C@H](C)[C@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971798	0	34	0.0	-13.96	265.38	-1.89	-15.85
CC1CCS(=O)(=O)N1C(=O)C(N)CC1=CN(C)N=C1	REAL250004971799	0	37	0.0	-15.76	297.59	-0.34	-16.10
CC1CCS(=O)(=O)N1C(=O)C(N)C1CC(C)(C)C1	REAL250004971804	0	40	0.0	-11.34	300.26	1.51	-9.83
CC1CCS(=O)(=O)N1C(=O)C(N)C1CC2(CCC2)C1	REAL250004971805	0	41	0.0	-11.30	309.07	2.26	-9.04
CC1CCS(=O)(=O)N1C(=O)C1CCNC2C1C2(F)F	REAL250004971807	0	35	0.0	-14.04	276.55	0.73	-13.31
CC(C)OCCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971808	0	40	0.0	-14.15	310.71	-0.30	-14.45
CCOCCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971809	0	37	0.0	-14.27	290.44	-1.05	-15.32
CC1CCS(=O)(=O)N1C(=O)C(N)CC1CCOCC1	REAL250004971810	0	41	0.0	-12.06	308.24	-0.26	-12.32
CC1CCS(=O)(=O)N1C(=O)CC1(N)CS(=O)(=O)C1	REAL250004971811	1	34	0.0	-18.48	284.03	-3.92	-22.40
CC1CCS(=O)(=O)N1C(=O)C(N)CC(C)(C)C	REAL250004971814	0	39	0.0	-10.80	289.82	1.19	-9.61
CC1CCS(=O)(=O)N1C(=O)C1CNCC(F)(F)C1	REAL250004971816	0	34	0.0	-13.56	272.90	-0.02	-13.58
CC1CCS(=O)(=O)N1C(=O)C(N)C1=CC=NN1C	REAL250004971820	0	34	0.0	-14.07	268.15	-1.43	-15.50
CC1CCS(=O)(=O)N1C(=O)C1CCNC2=CC=CC=C21	REAL250004971826	0	38	0.0	-15.65	296.52	3.04	-12.61
CC(C)CC(ON)C(=O)N1C(C)CCS1(=O)=O	REAL250004971827	0	37	0.0	-14.21	288.01	1.61	-12.60
CC1CCS(=O)(=O)N1C(=O)C1=NC=C(N)C=C1Cl	REAL250004971828	0	30	0.0	-17.99	262.94	1.05	-16.94
CC1CCS(=O)(=O)N1C(=O)C1=NOC(CN)=C1	REAL250004971832	0	30	0.0	-18.68	255.61	-1.08	-19.76
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(F)C(N)=C1F	REAL250004971837	0	31	0.0	-15.25	267.00	1.29	-13.96
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004971844	1	35	0.0	-13.81	265.01	-0.78	-14.59
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N=C(CN)S1	REAL250004971852	0	33	0.0	-15.96	281.88	-0.19	-16.15
CCSC[C@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971853	0	34	0.0	-12.83	281.75	0.30	-12.53
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(N)=C1F	REAL250004971854	0	31	0.0	-18.24	261.55	1.19	-17.05
CC1CCS(=O)(=O)N1C(=O)CC1=CSC(CN)=N1	REAL250004971856	1	33	0.0	-16.44	288.76	-1.12	-17.56
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(CN)S1	REAL250004971857	0	30	0.0	-15.54	259.61	-1.57	-17.11
CC1CCS(=O)(=O)N1C(=O)C1=CC(CN)=NN1C	REAL250004971858	1	34	0.0	-16.96	273.12	-1.47	-18.43
CCOCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971861	0	34	0.0	-13.95	271.17	-1.78	-15.73
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CC1=CNC=N1	REAL250004971862	0	34	0.0	-19.60	275.52	-0.58	-20.18
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CC1=CN=CN1	REAL250004971862	1	34	0.0	-15.83	273.76	-0.60	-16.43
CC1CCS(=O)(=O)N1C(=O)[C@H](N)CCS(C)(=O)=O	REAL250004971864	0	36	0.0	-23.88	298.46	-3.54	-27.42
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004971881	0	38	0.0	-13.88	304.45	3.39	-10.49
CC1CCS(=O)(=O)N1C(=O)C1CNCC2=NC=CN2C1	REAL250004971885	1	38	0.0	-17.16	298.35	0.46	-16.70
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1CNC2	REAL250004971886	0	32	0.0	-17.97	258.92	-0.82	-18.79
CC1CCS(=O)(=O)N1C(=O)C1CNC(C)(C)CO1	REAL250004971889	1	38	0.0	-15.29	287.68	-0.09	-15.38
CC1CCS(=O)(=O)N1C(=O)C1CNC2(CCC2)CO1	REAL250004971894	1	39	0.0	-15.29	296.81	0.47	-14.82
CC1CCS(=O)(=O)N1C(=O)C(N)C1CCCOC1	REAL250004971895	0	38	0.0	-14.12	282.24	-0.93	-15.05
CC1CCS(=O)(=O)N1C(=O)C1(N)CC(F)(F)C1	REAL250004971897	0	31	0.0	-11.63	251.20	0.28	-11.35
NC1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC=C1Cl	REAL250004971899	0	32	0.0	-64.58	295.29	-2.56	-67.14
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971900	1	29	0.0	-45.16	273.36	-3.38	-48.54
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971901	1	32	0.0	-43.52	291.81	-2.57	-46.09
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971903	0	29	0.0	-42.17	274.00	-2.02	-44.19
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971905	0	32	0.0	-54.14	295.56	-1.48	-55.62
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971906	0	32	0.0	-42.35	290.95	-2.49	-44.84
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971907	1	29	0.0	-45.15	273.36	-3.38	-48.53
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971908	0	32	0.0	-40.88	290.87	-1.51	-42.39
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971909	1	29	0.0	-45.14	273.36	-3.38	-48.52
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971910	0	32	0.0	-40.56	295.66	-1.17	-41.73
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971911	0	32	0.0	-40.91	290.85	-1.51	-42.42
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971912	0	32	0.0	-59.97	291.17	-2.67	-62.64
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971913	0	32	0.0	-42.30	290.95	-2.49	-44.79
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971914	0	32	0.0	-42.27	290.95	-2.49	-44.76
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971915	1	32	0.0	-43.54	291.80	-2.57	-46.11
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971916	0	32	0.0	-40.92	290.87	-1.51	-42.43
NC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC=C1Cl	REAL250004971920	0	30	0.0	-61.56	284.16	-2.60	-64.16
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971921	0	41	0.0	-68.98	329.85	-2.13	-71.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2COCCO2)CC1	REAL250004971922	0	39	0.0	-49.74	324.28	-2.25	-51.99
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971923	0	41	0.0	-42.58	328.24	-2.20	-44.78
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971924	0	39	0.0	-58.25	321.06	-2.16	-60.41
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CCC[NH2+]1	REAL250004971925	0	39	0.0	-42.81	316.85	-1.33	-44.14
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971926	0	38	0.0	-67.02	316.17	-2.75	-69.77
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971927	1	35	0.0	-47.05	294.24	-3.57	-50.62
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971928	1	41	0.0	-45.78	328.80	-1.81	-47.59
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971929	0	41	0.0	-72.44	337.67	-1.96	-74.40
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971930	1	38	0.0	-45.54	312.67	-2.75	-48.29
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971932	0	35	0.0	-44.04	294.86	-2.22	-46.26
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971934	0	38	0.0	-56.41	316.42	-1.67	-58.08
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971935	0	38	0.0	-43.70	311.83	-2.72	-46.42
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CC[NH2+]C1	REAL250004971936	0	39	0.0	-55.70	316.88	-1.52	-57.22
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971937	0	41	0.0	-40.65	333.71	-0.86	-41.51
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971938	0	39	0.0	-40.59	326.51	-0.65	-41.24
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971939	1	35	0.0	-46.74	293.85	-3.49	-50.23
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971940	0	38	0.0	-42.91	311.74	-1.69	-44.60
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971941	1	41	0.0	-45.52	328.78	-1.80	-47.32
O=C([N-]S(=O)(=O)CCC1COCCO1)[C@@H]1CCC[NH2+]1	REAL250004971942	0	39	0.0	-42.51	317.59	-1.32	-43.83
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971943	1	35	0.0	-46.73	293.83	-3.49	-50.22
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971944	1	41	0.0	-45.99	327.49	-2.15	-48.14
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971945	0	38	0.0	-42.60	316.54	-1.37	-43.97
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2COCCO2)C1	REAL250004971946	0	39	0.0	-67.20	321.00	-2.32	-69.52
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971947	1	41	0.0	-45.68	334.19	-1.99	-47.67
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971948	0	38	0.0	-42.96	311.75	-1.70	-44.66
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971949	0	38	0.0	-62.26	312.07	-2.86	-65.12
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971950	0	38	0.0	-44.07	311.80	-2.71	-46.78
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971951	0	38	0.0	-43.70	311.80	-2.71	-46.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)CCC1	REAL250004971952	1	39	0.0	-51.50	318.39	-2.21	-53.71
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971953	0	39	0.0	-63.42	328.48	-3.19	-66.61
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971954	0	41	0.0	-65.77	334.15	-2.01	-67.78
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971955	0	41	0.0	-41.75	327.10	-2.14	-43.89
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971956	1	38	0.0	-45.52	312.69	-2.76	-48.28
CC1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)C[NH2+]C1	REAL250004971958	0	39	0.0	-55.76	319.41	-1.81	-57.57
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971959	0	39	0.0	-63.41	327.08	-3.44	-66.85
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971960	0	37	0.0	-44.58	322.29	-0.87	-45.45
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971961	0	41	0.0	-41.25	333.43	-0.86	-42.11
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971962	0	41	0.0	-57.30	333.81	-0.98	-58.28
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971963	0	41	0.0	-42.76	330.55	-1.02	-43.78
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2COCCO2)C1	REAL250004971964	0	39	0.0	-65.40	320.41	-2.36	-67.76
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971965	0	41	0.0	-63.27	328.36	-2.22	-65.49
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1COCCO1)C1CC1	REAL250004971966	1	39	0.0	-48.24	320.22	-2.02	-50.26
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971967	0	41	0.0	-68.71	333.35	-2.23	-70.94
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971968	0	38	0.0	-42.93	311.73	-1.68	-44.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)CC1	REAL250004971969	0	39	0.0	-50.28	322.48	-0.76	-51.04
O=C([N-]S(=O)(=O)CCC1COCCO1)C1=CC[NH2+]C1	REAL250004971970	0	37	0.0	-66.89	311.86	-1.59	-68.48
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971971	1	39	0.0	-43.14	327.00	-2.24	-45.38
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971974	0	41	0.0	-54.10	338.10	-0.82	-54.92
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971975	0	38	0.0	-67.21	322.64	-2.70	-69.91
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971981	0	41	0.0	-43.17	330.26	-1.91	-45.08
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971982	0	41	0.0	-42.73	330.26	-1.91	-44.64
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971984	1	41	0.0	-45.90	334.19	-1.99	-47.89
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971985	0	36	0.0	-63.92	305.02	-2.79	-66.71
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004971986	0	37	0.0	-53.48	321.37	-2.68	-56.16
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004971987	0	37	0.0	-62.52	318.14	-2.54	-65.06
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004971988	0	37	0.0	-46.00	313.92	-1.76	-47.76
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004971989	0	36	0.0	-70.93	313.22	-3.17	-74.10
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004971990	1	33	0.0	-50.14	290.90	-3.93	-54.07
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004971991	1	36	0.0	-48.64	309.76	-3.18	-51.82
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004971993	0	33	0.0	-47.24	291.91	-2.63	-49.87
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004971995	0	36	0.0	-60.04	313.46	-2.09	-62.13
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004971996	0	36	0.0	-47.52	308.88	-3.10	-50.62
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004971997	0	37	0.0	-61.86	314.51	-1.90	-63.76
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004971998	0	37	0.0	-43.70	323.60	-1.08	-44.78
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004971999	1	33	0.0	-50.14	290.92	-3.93	-54.07
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972000	0	36	0.0	-46.18	308.81	-2.12	-48.30
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004972001	0	37	0.0	-46.88	315.09	-1.81	-48.69
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004972002	1	33	0.0	-50.20	291.29	-3.99	-54.19
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972003	0	36	0.0	-45.72	313.59	-1.78	-47.50
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004972004	0	37	0.0	-70.67	318.06	-2.76	-73.43
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972005	0	36	0.0	-46.23	308.79	-2.12	-48.35
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004972006	0	36	0.0	-65.99	309.11	-3.28	-69.27
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004972007	0	36	0.0	-47.50	308.90	-3.11	-50.61
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004972008	0	36	0.0	-47.85	308.88	-3.10	-50.95
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004972009	1	37	0.0	-52.23	315.49	-2.65	-54.88
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972010	1	36	0.0	-48.81	309.74	-3.18	-51.99
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004972011	0	37	0.0	-58.99	316.50	-2.24	-61.23
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972012	0	35	0.0	-47.54	319.34	-1.29	-48.83
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004972013	0	37	0.0	-69.67	317.48	-2.79	-72.46
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004972014	1	37	0.0	-51.79	317.29	-2.46	-54.25
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972015	0	36	0.0	-46.26	308.82	-2.12	-48.38
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2OC)CC1	REAL250004972016	0	37	0.0	-51.04	319.55	-1.20	-52.24
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004972017	0	35	0.0	-69.17	308.96	-2.06	-71.23
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972018	1	37	0.0	-48.86	322.97	-2.64	-51.50
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004972022	0	34	0.0	-67.57	302.10	-3.21	-70.78
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972023	1	43	0.0	-42.85	347.11	-0.12	-42.97
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972024	1	43	0.0	-42.87	347.12	-0.12	-42.99
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972025	0	43	0.0	-40.68	347.55	0.23	-40.45
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972026	0	41	0.0	-38.67	332.71	0.90	-37.77
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972027	0	43	0.0	-40.77	347.55	0.23	-40.54
O=C([N-]S(=O)(=O)CCOC1CCC1)C12CC(C1)C[NH2+]2	REAL250004972028	0	39	0.0	-46.83	323.13	0.32	-46.51
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972029	1	41	0.0	-44.33	342.78	-0.05	-44.38
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972030	0	41	0.0	-54.67	328.77	0.40	-54.27
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972031	0	40	0.0	-66.07	325.63	-0.75	-66.82
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOC2CCC2)CC1	REAL250004972032	0	38	0.0	-47.21	320.08	-0.88	-48.09
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972033	0	40	0.0	-59.64	320.91	-1.00	-60.64
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972034	0	39	0.0	-76.66	327.75	-0.32	-76.98
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972035	0	41	0.0	-44.10	334.59	0.12	-43.98
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972036	0	41	0.0	-57.92	337.83	0.82	-57.10
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972037	0	41	0.0	-67.53	338.14	-1.43	-68.96
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCOC2CCC2)CC1	REAL250004972038	0	41	0.0	-58.95	338.57	-0.10	-59.05
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972039	0	41	0.0	-68.87	337.99	-0.17	-69.04
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972040	0	41	0.0	-38.18	328.59	-0.15	-38.33
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972041	0	38	0.0	-55.64	316.82	-0.78	-56.42
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004972042	0	39	0.0	-42.88	318.52	0.47	-42.41
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972043	0	39	0.0	-45.03	319.75	-1.03	-46.06
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004972044	0	39	0.0	-42.67	317.17	0.36	-42.31
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CCC[NH2+]1	REAL250004972045	0	38	0.0	-40.16	313.36	0.09	-40.07
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CC[NH2+]CC1	REAL250004972046	0	41	0.0	-63.64	331.55	0.64	-63.00
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972049	0	37	0.0	-64.15	311.95	-1.37	-65.52
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CCC[NH2+]C1	REAL250004972050	0	41	0.0	-58.75	331.41	0.60	-58.15
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972051	1	34	0.0	-44.65	290.02	-2.18	-46.83
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972052	1	40	0.0	-43.37	324.58	-0.43	-43.80
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972053	1	43	0.0	-42.88	347.12	-0.12	-43.00
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972054	0	40	0.0	-69.31	333.45	-0.58	-69.89
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972056	1	37	0.0	-43.17	308.47	-1.37	-44.54
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972059	0	34	0.0	-41.73	290.64	-0.84	-42.57
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCCC1	REAL250004972061	1	41	0.0	-49.73	332.35	-0.30	-50.03
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972062	0	43	0.0	-71.34	354.94	0.21	-71.13
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972064	0	37	0.0	-53.71	312.19	-0.28	-53.99
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004972065	0	39	0.0	-40.98	322.64	0.70	-40.28
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972066	1	41	0.0	-46.35	334.45	0.18	-46.17
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972067	0	37	0.0	-41.57	307.61	-1.34	-42.91
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972068	1	43	0.0	-45.91	345.15	-0.05	-45.96
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CC[NH2+]C1	REAL250004972069	0	38	0.0	-53.11	312.70	-0.15	-53.26
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972070	0	38	0.0	-64.16	327.86	-4.30	-68.46
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972071	0	41	0.0	-40.13	343.99	1.57	-38.56
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972072	0	41	0.0	-50.31	343.86	1.28	-49.03
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972073	0	40	0.0	-38.24	329.49	0.53	-37.71
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972074	0	43	0.0	-50.49	351.04	1.10	-49.39
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972075	0	38	0.0	-38.22	322.31	0.72	-37.50
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972076	1	34	0.0	-44.42	289.63	-2.11	-46.53
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@H]1CCCC[NH2+]1	REAL250004972077	0	41	0.0	-38.81	331.52	0.90	-37.91
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972078	0	37	0.0	-40.58	307.53	-0.31	-40.89
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972079	1	40	0.0	-43.37	324.59	-0.43	-43.80
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1CCC[NH2+]1	REAL250004972080	0	38	0.0	-40.35	312.62	0.05	-40.30
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1CCCC[NH2+]1	REAL250004972081	0	41	0.0	-38.83	331.52	0.90	-37.93
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972082	1	34	0.0	-44.40	289.64	-2.11	-46.51
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972083	1	40	0.0	-43.80	323.27	-0.77	-44.57
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972084	1	43	0.0	-43.48	342.59	0.21	-43.27
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004972085	0	39	0.0	-68.25	325.44	0.67	-67.58
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972086	0	41	0.0	-38.75	332.84	0.87	-37.88
O=C([N-]S(=O)(=O)CCOC1CCC1)C1C[NH2+]CCO1	REAL250004972087	0	39	0.0	-61.79	323.60	-0.67	-62.46
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972088	0	37	0.0	-40.20	312.32	0.01	-40.19
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972089	0	38	0.0	-64.04	316.78	-0.95	-64.99
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972090	1	40	0.0	-43.52	329.97	-0.61	-44.13
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CSC[NH2+]1	REAL250004972091	1	36	0.0	-37.86	312.45	-0.11	-37.97
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972092	1	41	0.0	-45.72	342.14	-2.31	-48.03
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972093	0	37	0.0	-40.55	307.53	-0.31	-40.86
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972094	1	43	0.0	-43.47	351.47	0.17	-43.30
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972095	0	37	0.0	-59.57	307.85	-1.48	-61.05
CC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CC[NH2+]C1	REAL250004972096	0	41	0.0	-54.16	332.07	0.35	-53.81
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972097	0	37	0.0	-41.60	307.60	-1.34	-42.94
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972098	0	37	0.0	-41.58	307.61	-1.34	-42.92
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972099	0	43	0.0	-39.28	340.21	0.07	-39.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCC1	REAL250004972101	1	38	0.0	-48.79	314.18	-0.83	-49.62
CC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCC[NH2+]1	REAL250004972103	0	41	0.0	-44.15	331.97	0.62	-43.53
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972105	0	38	0.0	-60.45	324.26	-1.81	-62.26
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972106	0	43	0.0	-60.90	346.05	-0.40	-61.30
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972107	0	40	0.0	-62.81	329.92	-0.63	-63.44
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972108	0	40	0.0	-39.25	322.87	-0.76	-40.01
O=C([N-]S(=O)(=O)CCOC1CCC1)C1(F)CC[NH2+]C1	REAL250004972109	0	38	0.0	-53.60	318.81	-0.12	-53.72
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972110	1	37	0.0	-43.08	308.47	-1.37	-44.45
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972111	0	41	0.0	-39.61	333.35	0.41	-39.20
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972113	0	43	0.0	-66.78	336.89	-0.23	-67.01
CC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C[NH2+]C1	REAL250004972114	0	38	0.0	-52.94	315.20	-0.44	-53.38
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972115	0	38	0.0	-62.91	320.57	-2.01	-64.92
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972116	0	36	0.0	-42.20	318.07	0.51	-41.69
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972117	0	43	0.0	-39.53	351.61	1.45	-38.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCC1	REAL250004972118	0	41	0.0	-46.21	330.07	0.89	-45.32
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972119	0	40	0.0	-38.79	329.21	0.53	-38.26
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972120	0	43	0.0	-38.47	350.71	1.29	-37.18
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972121	0	41	0.0	-36.94	340.96	1.24	-35.70
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972122	0	41	0.0	-62.48	332.86	0.66	-61.82
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1C[NH2+]CCO1	REAL250004972123	0	39	0.0	-61.81	323.58	-0.67	-62.48
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOC2CCC2)CCC1	REAL250004972125	0	41	0.0	-43.19	332.42	-0.23	-43.42
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972126	1	41	0.0	-42.25	341.58	0.13	-42.12
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@H]1C[NH2+]CCO1	REAL250004972127	0	39	0.0	-61.83	323.61	-0.67	-62.50
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CCC1	REAL250004972128	1	41	0.0	-46.45	330.69	0.00	-46.45
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972129	0	40	0.0	-54.50	329.59	0.40	-54.10
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972130	0	40	0.0	-39.53	324.77	0.44	-39.09
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972131	0	38	0.0	-63.99	316.83	-0.95	-64.94
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972132	0	40	0.0	-60.60	324.14	-0.84	-61.44
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972134	0	43	0.0	-64.25	355.19	1.30	-62.95
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1CSC[NH2+]1	REAL250004972135	1	36	0.0	-38.64	314.62	-0.09	-38.73
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972136	0	41	0.0	-42.32	328.46	0.69	-41.63
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972138	0	39	0.0	-38.51	319.71	-2.77	-41.28
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972139	0	41	0.0	-39.49	340.50	-2.21	-41.70
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972140	1	38	0.0	-43.53	319.15	-0.48	-44.01
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972141	0	40	0.0	-65.77	329.13	-0.85	-66.62
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972142	0	37	0.0	-40.55	307.53	-0.32	-40.87
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CC1	REAL250004972143	0	38	0.0	-47.24	318.26	0.62	-46.62
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972144	1	43	0.0	-43.47	351.46	0.17	-43.30
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972147	0	41	0.0	-65.24	333.20	-0.37	-65.61
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=CC[NH2+]C1	REAL250004972148	0	36	0.0	-63.73	307.66	-0.22	-63.95
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=CCC[NH2+]C1	REAL250004972149	0	39	0.0	-62.94	322.84	0.68	-62.26
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972150	1	38	0.0	-40.87	322.78	-0.86	-41.73
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@H]1CCC[NH2+]C1	REAL250004972153	0	41	0.0	-58.80	331.32	0.63	-58.17
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972154	0	38	0.0	-72.32	334.98	-0.79	-73.11
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972155	0	41	0.0	-39.56	333.36	0.41	-39.15
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972156	0	41	0.0	-39.69	333.86	0.40	-39.29
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972157	1	43	0.0	-46.16	338.17	-0.19	-46.35
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972158	0	41	0.0	-65.21	345.20	-1.97	-67.18
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972159	0	41	0.0	-64.67	340.89	-0.16	-64.83
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972160	0	41	0.0	-67.49	337.59	-0.24	-67.73
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCC1	REAL250004972161	0	41	0.0	-51.44	332.77	-0.42	-51.86
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972162	0	43	0.0	-61.68	348.37	0.18	-61.50
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCOC2CCC2)CC1	REAL250004972163	0	41	0.0	-61.76	338.85	0.08	-61.68
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972164	0	40	0.0	-51.42	333.87	0.57	-50.85
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CC=CC1	REAL250004972166	1	39	0.0	-48.22	324.41	-0.37	-48.59
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972167	0	37	0.0	-64.56	318.42	-1.32	-65.88
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972168	0	41	0.0	-51.00	346.67	1.12	-49.88
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972170	0	41	0.0	-58.64	334.28	-0.44	-59.08
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCOC3CCC3)C[C@@H]12	REAL250004972171	0	39	0.0	-65.87	329.05	-0.23	-66.10
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972175	0	43	0.0	-40.47	342.71	-0.02	-40.49
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972176	0	43	0.0	-40.40	342.70	-0.02	-40.42
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972178	0	40	0.0	-40.59	326.05	-0.53	-41.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972179	0	40	0.0	-40.66	326.06	-0.54	-41.20
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972180	0	41	0.0	-52.71	332.91	-0.37	-53.08
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972183	1	40	0.0	-43.46	329.96	-0.61	-44.07
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972184	0	40	0.0	-67.24	334.30	-0.79	-68.03
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972185	0	41	0.0	-46.29	333.77	0.08	-46.21
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972186	0	35	0.0	-61.26	300.80	-1.40	-62.66
CC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CC([NH3+])C1	REAL250004972187	0	41	0.0	-64.09	336.02	-0.43	-64.52
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCOC3CCC3)C[C@H]12	REAL250004972188	0	39	0.0	-73.75	327.80	-0.20	-73.95
O=C([N-]S(=O)(=O)CCOC1CCC1)C1C=CC[NH2+]C1	REAL250004972189	0	39	0.0	-56.55	323.03	0.48	-56.07
CC1CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C[NH2+]1	REAL250004972190	0	41	0.0	-52.47	333.69	0.55	-51.92
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972191	0	34	0.0	-66.36	301.59	-4.20	-70.56
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972192	1	31	0.0	-47.72	279.65	-5.02	-52.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972193	1	34	0.0	-45.93	298.10	-4.21	-50.14
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972195	0	31	0.0	-44.69	280.28	-3.66	-48.35
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972197	0	34	0.0	-56.21	301.83	-3.12	-59.33
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972198	0	34	0.0	-44.94	297.24	-4.13	-49.07
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972199	1	31	0.0	-47.76	279.64	-5.02	-52.78
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972200	0	34	0.0	-43.38	297.15	-3.15	-46.53
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972201	1	31	0.0	-47.48	279.65	-5.02	-52.50
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972202	0	34	0.0	-43.22	301.96	-2.81	-46.03
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972203	0	34	0.0	-43.48	297.16	-3.15	-46.63
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972204	0	34	0.0	-61.95	297.48	-4.31	-66.26
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972205	0	34	0.0	-44.46	297.24	-4.13	-48.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972206	0	34	0.0	-44.95	297.25	-4.13	-49.08
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972207	1	34	0.0	-46.19	298.09	-4.21	-50.40
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972208	0	34	0.0	-43.49	297.16	-3.16	-46.65
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972209	0	32	0.0	-63.40	290.44	-4.24	-67.64
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972210	0	43	0.0	-64.05	346.69	-0.09	-64.14
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972211	1	40	0.0	-44.36	324.37	-0.84	-45.20
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972212	1	43	0.0	-43.07	343.20	-0.10	-43.17
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972214	0	40	0.0	-41.68	325.38	0.43	-41.25
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972216	0	43	0.0	-53.63	346.93	0.99	-52.64
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972217	0	43	0.0	-41.48	342.34	-0.07	-41.55
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972218	1	40	0.0	-44.32	324.37	-0.84	-45.16
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972219	0	43	0.0	-40.49	342.27	0.96	-39.53
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972220	1	40	0.0	-44.31	324.38	-0.84	-45.15
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972221	0	43	0.0	-40.03	347.06	1.28	-38.75
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972222	0	43	0.0	-40.49	342.26	0.95	-39.54
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972223	0	43	0.0	-59.52	342.58	-0.20	-59.72
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972224	0	43	0.0	-41.46	342.35	-0.06	-41.52
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972225	0	43	0.0	-41.49	342.35	-0.06	-41.55
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972226	1	43	0.0	-42.98	343.21	-0.10	-43.08
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972227	0	43	0.0	-40.48	342.26	0.95	-39.53
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972231	0	41	0.0	-61.20	335.54	-0.13	-61.33
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004972232	0	45	0.0	-65.51	359.04	-0.06	-65.57
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004972233	0	43	0.0	-46.68	353.48	-0.19	-46.87
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004972234	0	45	0.0	-40.04	357.41	-0.12	-40.16
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004972235	0	43	0.0	-55.16	350.24	-0.08	-55.24
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004972236	0	43	0.0	-39.69	346.72	0.76	-38.93
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004972237	0	42	0.0	-63.63	345.36	-0.67	-64.30
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004972238	1	39	0.0	-44.01	323.03	-1.42	-45.43
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004972239	1	45	0.0	-43.00	357.98	0.27	-42.73
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004972240	0	45	0.0	-68.86	366.86	0.12	-68.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972241	1	42	0.0	-42.70	341.87	-0.68	-43.38
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972243	0	39	0.0	-41.27	324.05	-0.14	-41.41
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972245	0	42	0.0	-53.26	345.60	0.41	-52.85
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004972246	0	42	0.0	-41.10	341.01	-0.64	-41.74
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004972247	0	43	0.0	-52.60	346.10	0.54	-52.06
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004972248	0	45	0.0	-37.84	362.90	1.22	-36.62
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004972249	0	43	0.0	-37.70	355.72	1.42	-36.28
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004972250	1	39	0.0	-44.29	323.42	-1.49	-45.78
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972251	0	42	0.0	-40.18	340.93	0.39	-39.79
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004972252	1	45	0.0	-43.33	357.08	-0.07	-43.40
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004972253	0	43	0.0	-39.85	346.04	0.76	-39.09
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004972254	1	39	0.0	-44.00	323.03	-1.42	-45.42
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004972255	1	45	0.0	-42.99	357.98	0.26	-42.73
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972256	0	42	0.0	-39.76	345.73	0.71	-39.05
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004972257	0	43	0.0	-63.56	350.17	-0.26	-63.82
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972258	1	45	0.0	-43.09	363.37	0.09	-43.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972259	0	42	0.0	-40.16	340.94	0.38	-39.78
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004972260	0	42	0.0	-59.06	341.27	-0.78	-59.84
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004972261	0	42	0.0	-41.08	341.01	-0.64	-41.72
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004972262	0	42	0.0	-41.12	341.01	-0.64	-41.76
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004972263	1	43	0.0	-48.47	347.59	-0.14	-48.61
CC(C)CCOCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004972264	0	43	0.0	-59.90	357.66	-1.11	-61.01
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004972265	0	45	0.0	-62.18	363.33	0.06	-62.12
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004972266	0	45	0.0	-39.21	356.22	-0.08	-39.29
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972267	1	42	0.0	-42.70	341.87	-0.68	-43.38
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004972269	0	43	0.0	-52.49	348.61	0.26	-52.23
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972270	0	43	0.0	-60.25	356.29	-1.37	-61.62
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972271	0	41	0.0	-41.72	351.48	1.20	-40.52
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972272	0	45	0.0	-38.38	362.61	1.22	-37.16
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972273	0	45	0.0	-53.97	363.00	1.10	-52.87
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972274	0	45	0.0	-39.83	359.74	1.06	-38.77
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004972275	0	43	0.0	-63.50	350.23	-0.25	-63.75
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004972276	0	45	0.0	-60.12	357.54	-0.16	-60.28
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004972277	1	43	0.0	-43.11	352.57	0.21	-42.90
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004972278	0	45	0.0	-65.23	362.53	-0.16	-65.39
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972279	0	42	0.0	-40.15	340.93	0.38	-39.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCCC(C)C)CC1	REAL250004972280	0	43	0.0	-46.75	353.84	0.87	-45.88
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004972281	0	41	0.0	-63.28	341.06	0.47	-62.81
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972282	1	43	0.0	-40.50	356.18	-0.16	-40.66
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972285	0	45	0.0	-50.92	367.28	1.26	-49.66
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004972286	0	42	0.0	-64.04	351.83	-0.63	-64.67
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972292	0	45	0.0	-40.14	359.46	0.16	-39.98
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972293	0	45	0.0	-40.14	359.46	0.16	-39.98
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972295	1	45	0.0	-43.09	363.37	0.09	-43.00
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004972296	0	40	0.0	-60.80	334.21	-0.71	-61.51
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972297	1	43	0.0	-44.67	350.98	0.32	-44.35
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972298	1	43	0.0	-42.80	351.63	0.07	-42.73
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972299	0	43	0.0	-40.63	352.07	0.41	-40.22
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972300	0	41	0.0	-38.50	337.33	1.06	-37.44
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972301	0	43	0.0	-40.62	352.07	0.41	-40.21
O=C([N-]S(=O)(=O)CCOCC1CC1)C12CC(C1)C[NH2+]2	REAL250004972302	0	39	0.0	-46.75	327.65	0.51	-46.24
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972303	1	41	0.0	-44.20	347.29	0.14	-44.06
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972304	0	41	0.0	-54.08	338.07	0.67	-53.41
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972305	0	40	0.0	-65.84	330.15	-0.57	-66.41
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004972306	0	38	0.0	-47.08	324.59	-0.70	-47.78
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972307	0	40	0.0	-59.50	325.42	-0.82	-60.32
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972308	0	39	0.0	-76.40	332.27	-0.14	-76.54
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972309	0	41	0.0	-44.08	339.13	0.30	-43.78
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972310	0	41	0.0	-57.79	342.34	1.00	-56.79
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972311	0	41	0.0	-67.31	342.65	-1.25	-68.56
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004972312	0	41	0.0	-58.79	343.08	0.08	-58.71
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972313	0	41	0.0	-68.64	342.51	0.01	-68.63
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972314	0	41	0.0	-38.31	333.10	0.05	-38.26
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972315	0	38	0.0	-55.53	321.36	-0.60	-56.13
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004972316	0	39	0.0	-42.79	323.12	0.63	-42.16
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972317	0	39	0.0	-45.10	324.26	-0.85	-45.95
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004972318	0	39	0.0	-40.59	319.89	0.56	-40.03
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCC[NH2+]1	REAL250004972319	0	38	0.0	-40.01	317.87	0.27	-39.74
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC[NH2+]CC1	REAL250004972320	0	41	0.0	-63.44	336.06	0.82	-62.62
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972323	0	37	0.0	-63.99	316.47	-1.18	-65.17
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCC[NH2+]C1	REAL250004972324	0	41	0.0	-58.57	335.92	0.78	-57.79
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972325	1	34	0.0	-44.40	294.14	-1.93	-46.33
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972326	1	40	0.0	-43.66	328.19	-0.58	-44.24
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972327	1	43	0.0	-42.79	351.63	0.07	-42.72
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972328	0	40	0.0	-69.11	337.97	-0.39	-69.50
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972330	1	37	0.0	-43.06	312.98	-1.19	-44.25
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972333	0	34	0.0	-41.65	295.15	-0.66	-42.31
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCCC1	REAL250004972335	1	41	0.0	-49.66	336.86	-0.11	-49.77
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972336	0	43	0.0	-71.12	359.46	0.39	-70.73
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972338	0	37	0.0	-53.63	316.71	-0.10	-53.73
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004972339	0	39	0.0	-37.45	326.54	0.95	-36.50
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972340	1	41	0.0	-46.23	338.96	0.37	-45.86
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972341	0	37	0.0	-41.54	312.12	-1.15	-42.69
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972342	1	43	0.0	-45.85	349.92	0.18	-45.67
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC[NH2+]C1	REAL250004972343	0	38	0.0	-52.90	317.18	0.04	-52.86
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972344	0	38	0.0	-64.06	332.38	-4.12	-68.18
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972345	0	41	0.0	-40.05	348.51	1.75	-38.30
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972346	0	41	0.0	-50.17	348.38	1.47	-48.70
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972347	0	40	0.0	-38.18	334.00	0.70	-37.48
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972348	0	43	0.0	-50.29	355.56	1.28	-49.01
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972349	0	38	0.0	-38.08	326.82	0.91	-37.17
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972350	1	34	0.0	-44.38	294.15	-1.93	-46.31
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1CCCC[NH2+]1	REAL250004972351	0	41	0.0	-38.69	336.03	1.09	-37.60
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972352	0	37	0.0	-40.49	312.04	-0.12	-40.61
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972353	1	40	0.0	-43.68	328.19	-0.58	-44.26
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CCC[NH2+]1	REAL250004972354	0	38	0.0	-40.19	317.13	0.23	-39.96
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CCCC[NH2+]1	REAL250004972355	0	41	0.0	-38.76	336.04	1.08	-37.68
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972356	1	34	0.0	-44.40	294.15	-1.93	-46.33
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972357	1	40	0.0	-43.31	329.10	-0.25	-43.56
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972358	1	43	0.0	-43.41	347.11	0.39	-43.02
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004972359	0	39	0.0	-68.11	329.96	0.85	-67.26
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972360	0	41	0.0	-38.61	337.35	1.05	-37.56
O=C([N-]S(=O)(=O)CCOCC1CC1)C1C[NH2+]CCO1	REAL250004972361	0	39	0.0	-61.67	328.12	-0.49	-62.16
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972362	0	37	0.0	-40.08	316.84	0.20	-39.88
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972363	0	38	0.0	-63.88	321.32	-0.77	-64.65
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972364	1	40	0.0	-43.49	334.48	-0.43	-43.92
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CSC[NH2+]1	REAL250004972365	1	36	0.0	-37.85	316.97	0.07	-37.78
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972366	1	41	0.0	-45.58	346.65	-2.13	-47.71
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972367	0	37	0.0	-40.47	312.04	-0.12	-40.59
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972368	1	43	0.0	-43.38	355.98	0.36	-43.02
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972369	0	37	0.0	-59.40	312.36	-1.29	-60.69
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC[NH2+]C1	REAL250004972370	0	41	0.0	-53.97	336.59	0.54	-53.43
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972371	0	37	0.0	-41.49	312.12	-1.15	-42.64
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972372	0	37	0.0	-41.55	312.12	-1.15	-42.70
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972373	0	43	0.0	-40.36	347.22	0.15	-40.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004972375	1	38	0.0	-48.65	318.67	-0.63	-49.28
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC[NH2+]1	REAL250004972377	0	41	0.0	-44.06	336.49	0.80	-43.26
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972379	0	38	0.0	-60.30	328.77	-1.62	-61.92
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972380	0	43	0.0	-60.72	350.57	-0.22	-60.94
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972381	0	40	0.0	-62.57	334.44	-0.45	-63.02
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972382	0	40	0.0	-39.61	327.33	-0.59	-40.20
O=C([N-]S(=O)(=O)CCOCC1CC1)C1(F)CC[NH2+]C1	REAL250004972383	0	38	0.0	-53.48	323.33	0.06	-53.42
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972384	1	37	0.0	-42.99	312.97	-1.19	-44.18
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972385	0	41	0.0	-39.45	337.87	0.60	-38.85
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972387	0	43	0.0	-66.54	341.41	-0.05	-66.59
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C[NH2+]C1	REAL250004972388	0	38	0.0	-52.81	319.72	-0.25	-53.06
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972389	0	38	0.0	-60.86	327.30	-1.90	-62.76
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972390	0	36	0.0	-42.10	322.59	0.69	-41.41
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972391	0	43	0.0	-39.47	356.12	1.63	-37.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004972392	0	41	0.0	-46.07	334.59	1.07	-45.00
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972393	0	40	0.0	-38.68	333.72	0.71	-37.97
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972394	0	43	0.0	-38.35	355.22	1.48	-36.87
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972395	0	41	0.0	-36.64	343.71	1.44	-35.20
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972396	0	41	0.0	-62.28	337.48	0.82	-61.46
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1C[NH2+]CCO1	REAL250004972397	0	39	0.0	-61.70	328.12	-0.49	-62.19
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004972399	0	41	0.0	-43.05	336.93	-0.04	-43.09
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972400	1	41	0.0	-43.18	344.42	0.36	-42.82
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1C[NH2+]CCO1	REAL250004972401	0	39	0.0	-61.69	328.12	-0.49	-62.18
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CCC1	REAL250004972402	1	41	0.0	-46.28	335.22	0.18	-46.10
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972403	0	40	0.0	-54.31	334.10	0.58	-53.73
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972404	0	40	0.0	-41.48	328.29	0.57	-40.91
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972405	0	38	0.0	-63.85	321.34	-0.77	-64.62
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972406	0	40	0.0	-60.43	328.65	-0.66	-61.09
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972408	0	43	0.0	-64.05	359.71	1.49	-62.56
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CSC[NH2+]1	REAL250004972409	1	36	0.0	-38.60	319.14	0.09	-38.51
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972410	0	41	0.0	-42.23	332.98	0.87	-41.36
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972412	0	39	0.0	-38.58	324.23	-2.59	-41.17
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972413	0	41	0.0	-39.30	345.02	-2.03	-41.33
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972414	1	38	0.0	-46.05	320.54	-0.46	-46.51
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972415	0	40	0.0	-65.59	333.64	-0.67	-66.26
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972416	0	37	0.0	-40.47	312.04	-0.12	-40.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004972417	0	38	0.0	-46.99	323.31	0.61	-46.38
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972418	1	43	0.0	-43.40	355.98	0.36	-43.04
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972421	0	41	0.0	-66.63	338.44	-0.16	-66.79
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CC[NH2+]C1	REAL250004972422	0	36	0.0	-63.57	312.17	-0.04	-63.61
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CCC[NH2+]C1	REAL250004972423	0	39	0.0	-62.74	327.36	0.86	-61.88
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972424	1	38	0.0	-40.77	327.29	-0.67	-41.44
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1CCC[NH2+]C1	REAL250004972427	0	41	0.0	-58.59	335.93	0.78	-57.81
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972428	0	38	0.0	-72.12	339.50	-0.60	-72.72
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972429	0	41	0.0	-39.46	337.87	0.60	-38.86
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972430	0	41	0.0	-39.73	342.06	0.39	-39.34
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972431	1	43	0.0	-46.00	342.37	-0.04	-46.04
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972432	0	41	0.0	-65.05	349.72	-1.79	-66.84
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972433	0	41	0.0	-64.49	345.40	0.02	-64.47
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972434	0	41	0.0	-67.35	342.11	-0.06	-67.41
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004972435	0	41	0.0	-51.35	337.29	-0.24	-51.59
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972436	0	43	0.0	-61.47	352.89	0.36	-61.11
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004972437	0	41	0.0	-61.61	343.37	0.26	-61.35
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972438	0	40	0.0	-51.29	338.39	0.75	-50.54
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC=CC1	REAL250004972440	1	39	0.0	-48.12	328.93	-0.19	-48.31
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972441	0	37	0.0	-64.44	322.94	-1.14	-65.58
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972442	0	41	0.0	-50.84	351.19	1.31	-49.53
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972444	0	41	0.0	-58.42	338.82	-0.26	-58.68
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCOCC3CC3)C[C@@H]12	REAL250004972445	0	39	0.0	-65.68	333.59	-0.04	-65.72
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972449	0	43	0.0	-40.37	347.22	0.15	-40.22
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972450	0	43	0.0	-40.37	347.23	0.16	-40.21
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972452	0	40	0.0	-40.52	330.57	-0.35	-40.87
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972453	0	40	0.0	-40.52	330.57	-0.35	-40.87
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972454	0	41	0.0	-57.30	336.80	-0.12	-57.42
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972457	1	40	0.0	-43.38	334.48	-0.43	-43.81
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972458	0	40	0.0	-65.63	334.57	-0.57	-66.20
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972459	0	41	0.0	-46.10	338.29	0.26	-45.84
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972460	0	35	0.0	-61.11	305.32	-1.22	-62.33
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1C[NH2+]CCO1	REAL250004973462	0	32	0.0	-59.96	283.89	-0.14	-60.10
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC1	REAL250004973463	1	34	0.0	-45.48	290.49	0.48	-45.00
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973464	0	33	0.0	-53.64	289.87	0.82	-52.82
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973465	0	33	0.0	-40.70	284.06	0.79	-39.91
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973466	0	31	0.0	-61.73	276.53	-0.56	-62.29
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973467	0	33	0.0	-59.62	284.42	-0.44	-60.06
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973469	0	36	0.0	-63.09	315.47	1.72	-61.37
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CSC[NH2+]1	REAL250004973470	1	29	0.0	-38.90	274.70	0.28	-38.62
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973471	0	34	0.0	-41.40	288.94	1.10	-40.30
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973473	0	32	0.0	-38.11	279.99	-2.32	-40.43
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973474	0	34	0.0	-39.00	300.79	-1.76	-40.76
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C2CCC[NH2+]C21	REAL250004973475	0	35	0.0	-55.41	300.58	1.79	-53.62
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973476	1	31	0.0	-42.80	279.44	-0.08	-42.88
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973477	0	33	0.0	-64.73	289.41	-0.43	-65.16
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973478	0	30	0.0	-39.72	267.83	0.09	-39.63
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004973479	0	31	0.0	-45.02	278.55	1.02	-44.00
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973480	1	36	0.0	-42.82	311.75	0.59	-42.23
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973483	0	34	0.0	-65.73	294.17	0.06	-65.67
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC[NH2+]C1	REAL250004973484	0	29	0.0	-62.05	267.95	0.18	-61.87
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CCC[NH2+]C1	REAL250004973485	0	32	0.0	-60.88	283.14	1.09	-59.79
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973486	1	31	0.0	-42.51	281.99	-0.42	-42.93
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1CCC[NH2+]C1	REAL250004973489	0	34	0.0	-54.81	291.86	1.01	-53.80
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=CO1	REAL250004973490	0	31	0.0	-50.41	289.07	-0.63	-51.04
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973491	0	31	0.0	-71.06	295.27	-0.37	-71.43
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973492	0	34	0.0	-39.40	297.83	0.66	-38.74
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973493	0	34	0.0	-39.36	297.82	0.66	-38.70
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)OC=C1	REAL250004973494	0	31	0.0	-47.90	287.45	-0.69	-48.59
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973495	1	36	0.0	-44.11	298.14	0.21	-43.90
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973496	0	34	0.0	-64.02	305.49	-1.55	-65.57
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1[NH2+]CCC12CC2	REAL250004973497	0	35	0.0	-40.97	301.70	1.88	-39.09
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973499	0	34	0.0	-63.15	301.17	0.26	-62.89
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973500	0	34	0.0	-66.46	297.88	0.18	-66.28
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004973501	0	34	0.0	-52.14	294.91	0.05	-52.09
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973502	0	36	0.0	-60.57	308.66	0.60	-59.97
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004973503	0	34	0.0	-60.51	299.14	0.50	-60.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973504	0	33	0.0	-50.55	294.16	0.98	-49.57
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC=CC1	REAL250004973506	1	32	0.0	-46.24	284.72	0.05	-46.19
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973507	0	30	0.0	-63.43	278.70	-0.91	-64.34
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973509	0	34	0.0	-50.22	306.96	1.54	-48.68
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=NO1	REAL250004973511	1	30	0.0	-79.66	287.17	-1.34	-81.00
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973512	0	34	0.0	-58.45	294.96	0.01	-58.44
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)C[C@@H]12	REAL250004973513	0	32	0.0	-64.76	289.34	0.17	-64.59
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004973516	0	31	0.0	-65.43	291.43	-2.46	-67.89
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=NN1	REAL250004973516	1	31	0.0	-81.92	291.33	-2.44	-84.36
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973518	0	36	0.0	-40.09	303.00	0.43	-39.66
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973519	0	36	0.0	-38.77	300.49	0.52	-38.25
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)(C1)[NH2+]C2	REAL250004973520	0	35	0.0	-43.64	305.20	1.22	-42.42
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C[NH2+]C2	REAL250004973522	0	35	0.0	-62.44	302.32	1.57	-60.87
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973523	0	33	0.0	-40.15	286.34	-0.08	-40.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973524	0	33	0.0	-40.18	286.34	-0.08	-40.26
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973525	0	34	0.0	-48.73	293.83	0.02	-48.71
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973528	1	33	0.0	-42.86	290.25	-0.19	-43.05
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973529	0	33	0.0	-66.00	294.58	-0.41	-66.41
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973530	0	34	0.0	-43.69	293.18	0.37	-43.32
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973531	0	28	0.0	-60.33	261.09	-0.99	-61.32
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973532	0	35	0.0	-55.17	299.75	0.38	-54.79
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004973533	0	35	0.0	-64.50	298.82	1.42	-63.08
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC[NH2+]CCC1	REAL250004973534	0	35	0.0	-65.70	298.00	1.74	-63.96
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC([NH3+])C1	REAL250004973535	0	34	0.0	-63.04	296.32	-0.01	-63.05
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973536	0	35	0.0	-66.01	306.10	0.91	-65.10
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC=CC1	REAL250004973537	0	35	0.0	-48.59	299.09	1.38	-47.21
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC[NH2+]C12CC2	REAL250004973538	0	35	0.0	-52.69	303.24	1.49	-51.20
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)C[C@H]12	REAL250004973539	0	32	0.0	-72.47	288.10	0.19	-72.28
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C=CC[NH2+]C1	REAL250004973540	0	32	0.0	-55.55	283.35	0.88	-54.67
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004973541	0	35	0.0	-38.90	295.72	1.53	-37.37
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C[NH2+]1	REAL250004973542	0	34	0.0	-51.16	293.99	0.97	-50.19
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973543	0	30	0.0	-64.93	288.49	-0.74	-65.67
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CC1	REAL250004973544	0	28	0.0	-46.56	282.96	-0.89	-47.45
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973545	0	30	0.0	-58.19	286.84	-0.86	-59.05
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973546	0	28	0.0	-54.91	279.70	-0.73	-55.64
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CCC[NH2+]1	REAL250004973547	0	28	0.0	-39.41	275.48	0.04	-39.37
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973548	0	27	0.0	-62.85	274.82	-1.39	-64.24
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973549	1	24	0.0	-44.08	252.88	-2.21	-46.29
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973550	1	30	0.0	-43.14	286.54	-0.78	-43.92
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973551	0	30	0.0	-67.86	296.32	-0.60	-68.46
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973552	1	27	0.0	-42.29	271.32	-1.39	-43.68
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973554	0	24	0.0	-40.81	253.51	-0.85	-41.66
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973556	0	27	0.0	-52.56	275.06	-0.30	-52.86
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973557	0	27	0.0	-41.31	270.47	-1.32	-42.63
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CC[NH2+]C1	REAL250004973558	0	28	0.0	-54.35	276.07	-0.11	-54.46
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973559	0	30	0.0	-37.50	292.35	0.51	-36.99
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973560	0	28	0.0	-37.22	285.18	0.71	-36.51
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973561	1	24	0.0	-44.09	252.87	-2.20	-46.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973562	0	27	0.0	-39.80	270.36	-0.33	-40.13
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973563	1	30	0.0	-43.11	286.53	-0.78	-43.89
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)[C@@H]1CCC[NH2+]1	REAL250004973564	0	28	0.0	-40.27	276.65	-0.01	-40.28
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973565	1	24	0.0	-43.64	252.48	-2.13	-45.77
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973566	1	30	0.0	-42.43	287.43	-0.46	-42.89
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973567	0	27	0.0	-39.29	275.19	0.00	-39.29
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)C1	REAL250004973568	0	28	0.0	-62.57	279.68	-0.97	-63.54
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973569	1	30	0.0	-43.01	292.83	-0.63	-43.64
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973570	0	27	0.0	-39.80	270.39	-0.34	-40.14
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973571	0	27	0.0	-58.52	270.71	-1.49	-60.01
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973572	0	27	0.0	-40.83	270.46	-1.31	-42.14
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973573	0	27	0.0	-41.29	270.46	-1.31	-42.60
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CCC1	REAL250004973574	1	28	0.0	-46.25	277.05	-0.84	-47.09
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973575	0	28	0.0	-59.12	287.12	-1.70	-60.82
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973576	0	30	0.0	-61.31	292.79	-0.65	-61.96
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973577	0	30	0.0	-56.71	285.38	-1.00	-57.71
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973578	1	27	0.0	-42.57	271.32	-1.39	-43.96
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)C[NH2+]C1	REAL250004973580	0	28	0.0	-52.07	278.06	-0.44	-52.51
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973581	0	28	0.0	-59.19	285.73	-1.96	-61.15
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973582	0	26	0.0	-41.20	280.94	0.50	-40.70
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973583	0	30	0.0	-37.99	292.07	0.50	-37.49
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973584	0	30	0.0	-53.45	292.45	0.38	-53.07
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973585	0	30	0.0	-39.12	289.24	0.39	-38.73
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)C1	REAL250004973586	0	28	0.0	-62.59	279.68	-0.96	-63.55
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973587	0	30	0.0	-59.61	287.00	-0.87	-60.48
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CC1	REAL250004973588	1	28	0.0	-45.80	278.89	-0.67	-46.47
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973589	0	30	0.0	-64.59	291.99	-0.87	-65.46
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973590	0	27	0.0	-39.82	270.37	-0.33	-40.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CC1	REAL250004973591	0	28	0.0	-45.03	281.11	0.60	-44.43
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1=CC[NH2+]C1	REAL250004973592	0	26	0.0	-61.80	270.54	-0.28	-62.08
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973593	1	28	0.0	-42.64	284.57	-0.86	-43.50
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973596	0	30	0.0	-50.39	296.74	0.55	-49.84
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973602	0	30	0.0	-39.87	288.92	-0.51	-40.38
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973603	0	30	0.0	-40.33	288.93	-0.52	-40.85
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973605	1	30	0.0	-42.99	292.82	-0.62	-43.61
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973606	0	25	0.0	-60.09	263.65	-1.42	-61.51
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973607	1	33	0.0	-48.38	288.39	-2.68	-51.06
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973609	0	33	0.0	-45.49	289.02	-1.32	-46.81
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973611	1	33	0.0	-48.73	288.39	-2.68	-51.41
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973612	1	33	0.0	-48.34	288.01	-2.62	-50.96
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973613	0	34	0.0	-65.10	299.18	-1.90	-67.00
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004973614	1	42	0.0	-47.90	335.60	1.28	-46.62
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)C)=CC=C1C	REAL250004973615	0	42	0.0	-45.31	336.22	2.63	-42.68
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004973616	1	42	0.0	-47.89	335.21	1.35	-46.54
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004973617	1	42	0.0	-48.33	334.79	1.53	-46.80
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C1	REAL250004973618	1	42	0.0	-47.43	334.00	1.81	-45.62
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C1	REAL250004973619	1	42	0.0	-49.00	336.52	2.14	-46.86
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973620	0	42	0.0	-44.95	338.34	2.08	-42.87
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250004973621	0	40	0.0	-43.34	323.87	2.65	-40.69
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973622	0	42	0.0	-44.24	338.34	2.08	-42.16
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004973623	0	38	0.0	-49.47	313.87	2.14	-47.33
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973624	1	40	0.0	-47.36	333.55	1.77	-45.59
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C1	REAL250004973625	0	40	0.0	-55.86	323.31	2.37	-53.49
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004973626	0	39	0.0	-70.36	316.40	1.10	-69.26
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004973627	0	37	0.0	-51.46	310.88	0.94	-50.52
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004973628	0	39	0.0	-63.92	311.67	0.84	-63.08
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004973629	0	38	0.0	-81.54	318.54	1.47	-80.07
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250004973630	0	40	0.0	-48.07	325.52	1.94	-46.13
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)C1	REAL250004973631	0	40	0.0	-61.77	328.61	2.62	-59.15
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250004973632	0	40	0.0	-64.15	329.42	1.74	-62.41
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250004973633	0	40	0.0	-73.71	328.77	1.64	-72.07
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004973634	0	40	0.0	-39.71	319.39	1.67	-38.04
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004973635	0	37	0.0	-59.46	307.61	1.08	-58.38
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004973636	0	38	0.0	-45.15	312.89	2.62	-42.53
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250004973637	0	38	0.0	-45.18	310.61	0.89	-44.29
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250004973638	0	38	0.0	-42.73	306.25	2.42	-40.31
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004973639	0	37	0.0	-43.98	303.41	1.87	-42.11
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250004973640	0	40	0.0	-67.69	322.32	2.45	-65.24
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004973641	0	36	0.0	-68.46	302.73	0.45	-68.01
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004973642	0	40	0.0	-61.92	322.21	2.43	-59.49
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004973643	1	33	0.0	-48.52	280.80	-0.38	-48.90
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004973644	1	39	0.0	-46.28	312.06	1.26	-45.02
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C1	REAL250004973645	1	42	0.0	-46.14	338.23	1.70	-44.44
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004973646	0	39	0.0	-74.05	324.23	1.23	-72.82
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973648	1	36	0.0	-47.14	298.82	0.62	-46.52
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973650	0	33	0.0	-45.21	281.42	0.99	-44.22
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004973652	1	40	0.0	-53.67	323.13	1.50	-52.17
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250004973653	0	42	0.0	-75.93	345.73	2.01	-73.92
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973655	0	36	0.0	-57.81	302.97	1.53	-56.28
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250004973656	0	38	0.0	-44.82	313.42	2.51	-42.31
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250004973657	1	40	0.0	-48.55	325.23	1.99	-46.56
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004973658	0	36	0.0	-45.58	298.38	0.52	-45.06
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973659	1	42	0.0	-48.11	335.92	1.75	-46.36
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004973660	0	37	0.0	-59.63	304.00	1.71	-57.92
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250004973661	0	37	0.0	-68.15	318.65	-2.48	-70.63
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004973662	0	40	0.0	-43.83	334.78	3.38	-40.45
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004973663	0	40	0.0	-54.53	334.65	3.08	-51.45
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004973664	0	39	0.0	-41.81	320.27	2.34	-39.47
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=C1	REAL250004973665	0	42	0.0	-54.59	341.83	2.91	-51.68
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004973666	0	37	0.0	-41.76	313.09	2.53	-39.23
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004973667	1	33	0.0	-48.13	279.99	-0.13	-48.26
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250004973668	0	40	0.0	-42.12	322.30	2.71	-39.41
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973669	0	36	0.0	-44.12	298.31	1.51	-42.61
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004973670	1	39	0.0	-46.81	314.46	1.04	-45.77
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004973671	0	37	0.0	-45.02	304.58	1.81	-43.21
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250004973672	0	40	0.0	-42.42	322.30	2.72	-39.70
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004973673	1	33	0.0	-48.49	280.80	-0.38	-48.87
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004973674	1	39	0.0	-47.32	315.36	1.38	-45.94
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973675	1	42	0.0	-47.52	333.37	2.02	-45.50
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250004973676	0	38	0.0	-72.30	316.06	2.49	-69.81
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004973677	0	40	0.0	-42.15	323.85	2.77	-39.38
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250004973678	0	38	0.0	-64.74	314.39	1.26	-63.48
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973679	0	36	0.0	-43.73	303.10	1.84	-41.89
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004973680	0	37	0.0	-68.92	307.13	1.03	-67.89
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973681	1	39	0.0	-46.64	320.74	1.21	-45.43
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973682	0	36	0.0	-44.14	298.30	1.50	-42.64
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973683	1	42	0.0	-46.73	342.24	1.99	-44.74
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004973684	0	36	0.0	-63.78	298.63	0.35	-63.43
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C1	REAL250004973685	0	40	0.0	-54.63	322.49	2.18	-52.45
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004973686	0	36	0.0	-45.60	298.39	0.51	-45.09
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004973687	0	36	0.0	-44.86	298.38	0.50	-44.36
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C1	REAL250004973688	0	42	0.0	-43.83	333.50	1.83	-42.00
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004973689	1	37	0.0	-53.12	304.45	0.97	-52.15
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250004973691	0	40	0.0	-46.41	322.75	2.43	-43.98
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004973693	0	37	0.0	-64.28	315.04	0.14	-64.14
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250004973694	0	42	0.0	-64.84	337.19	1.65	-63.19
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004973695	0	39	0.0	-66.75	320.70	1.18	-65.57
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004973696	0	39	0.0	-61.83	313.30	0.84	-60.99
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973697	1	36	0.0	-46.27	299.25	0.44	-45.83
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004973698	0	40	0.0	-42.91	324.15	2.26	-40.65
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C1	REAL250004973700	0	42	0.0	-71.23	327.68	1.67	-69.56
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004973701	0	37	0.0	-56.32	305.99	1.37	-54.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973702	0	37	0.0	-63.98	313.24	0.05	-63.93
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973703	0	35	0.0	-45.78	308.85	2.31	-43.47
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=C1	REAL250004973704	0	42	0.0	-43.22	342.39	3.27	-39.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CCC1	REAL250004973705	0	40	0.0	-48.60	320.93	2.67	-45.93
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973706	0	39	0.0	-42.44	319.98	2.34	-40.10
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973707	0	42	0.0	-42.10	341.48	3.10	-39.00
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C1	REAL250004973708	0	40	0.0	-40.55	331.73	3.06	-37.49
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004973709	0	40	0.0	-66.69	323.74	2.47	-64.22
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250004973710	0	38	0.0	-64.78	314.39	1.28	-63.50
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004973711	0	40	0.0	-47.32	323.20	1.62	-45.70
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004973712	1	40	0.0	-45.29	332.36	1.93	-43.36
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250004973713	0	38	0.0	-66.22	314.39	1.26	-64.96
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004973714	1	40	0.0	-48.63	326.70	1.94	-46.69
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973715	0	39	0.0	-58.79	320.36	2.23	-56.56
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973716	0	39	0.0	-44.87	314.56	2.18	-42.69
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004973717	0	37	0.0	-66.59	306.98	0.83	-65.76
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004973718	0	39	0.0	-64.74	314.91	0.97	-63.77
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973719	0	42	0.0	-68.86	345.97	3.10	-65.76
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C1	REAL250004973720	0	40	0.0	-45.41	324.18	2.40	-43.01
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250004973722	0	38	0.0	-40.12	310.45	-0.91	-41.03
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004973723	1	37	0.0	-49.15	304.48	1.09	-48.06
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004973724	0	39	0.0	-70.31	319.90	0.98	-69.33
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973725	0	36	0.0	-44.20	297.88	1.68	-42.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CC1	REAL250004973726	0	37	0.0	-50.50	306.64	2.33	-48.17
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973727	1	42	0.0	-46.68	342.24	1.99	-44.69
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004973729	0	40	0.0	-69.42	323.91	1.45	-67.97
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004973730	0	35	0.0	-67.76	298.46	1.56	-66.20
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250004973731	0	38	0.0	-66.99	313.63	2.51	-64.48
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973732	1	37	0.0	-46.28	312.48	0.98	-45.30
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250004973735	0	40	0.0	-59.73	322.34	2.40	-57.33
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250004973736	0	40	0.0	-42.91	324.14	2.27	-40.64
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250004973737	0	40	0.0	-43.96	328.32	2.06	-41.90
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=C1	REAL250004973738	1	42	0.0	-48.34	328.61	1.61	-46.73
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C1	REAL250004973739	0	40	0.0	-68.90	331.67	1.68	-67.22
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250004973740	0	40	0.0	-71.31	328.38	1.56	-69.75
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004973741	0	40	0.0	-54.61	323.02	1.43	-53.18
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973742	0	42	0.0	-66.43	339.16	1.98	-64.45
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250004973743	0	40	0.0	-66.38	329.64	1.89	-64.49
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973744	0	39	0.0	-55.63	324.66	2.36	-53.27
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004973745	1	38	0.0	-51.82	315.09	1.45	-50.37
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004973746	0	36	0.0	-68.13	309.21	0.50	-67.63
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973747	0	40	0.0	-55.16	337.46	2.92	-52.24
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004973749	0	40	0.0	-59.73	323.78	1.42	-58.31
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004973750	0	38	0.0	-70.81	319.87	1.56	-69.25
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C1	REAL250004973754	0	42	0.0	-42.50	330.58	1.92	-40.58
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C1	REAL250004973755	0	42	0.0	-44.69	333.49	1.81	-42.88
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973757	0	39	0.0	-44.75	316.84	1.31	-43.44
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973758	0	39	0.0	-43.92	316.84	1.31	-42.61
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004973759	0	40	0.0	-53.73	324.33	1.41	-52.32
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973761	1	39	0.0	-46.66	320.75	1.19	-45.47
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250004973762	0	40	0.0	-44.80	324.57	1.96	-42.84
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004973763	0	34	0.0	-65.75	291.17	0.58	-65.17
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250004973764	0	40	0.0	-67.73	326.81	1.38	-66.35
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250004973765	0	38	0.0	-78.07	318.61	1.58	-76.49
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250004973766	0	38	0.0	-60.64	313.83	2.28	-58.36
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C1	REAL250004973767	0	40	0.0	-59.07	324.77	2.34	-56.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=C1C	REAL250004973768	1	42	0.0	-48.60	338.78	1.68	-46.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=C1C	REAL250004973769	1	42	0.0	-48.46	338.47	1.70	-46.76
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973770	0	42	0.0	-44.78	339.86	1.82	-42.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1C	REAL250004973771	0	40	0.0	-43.37	325.39	2.39	-40.98
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973772	0	42	0.0	-44.77	339.86	1.82	-42.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1C	REAL250004973773	0	38	0.0	-49.19	315.37	1.88	-47.31
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973774	1	40	0.0	-47.93	335.08	1.50	-46.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=C1C	REAL250004973775	0	40	0.0	-59.03	321.07	1.98	-57.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1C	REAL250004973776	0	39	0.0	-71.00	317.94	0.84	-70.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1C	REAL250004973777	0	37	0.0	-51.28	312.39	0.70	-50.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1C	REAL250004973778	0	39	0.0	-44.56	316.31	0.77	-43.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1C	REAL250004973779	0	38	0.0	-81.27	320.08	1.22	-80.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=C1C	REAL250004973780	0	40	0.0	-48.06	327.04	1.69	-46.37
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)C1	REAL250004973781	0	40	0.0	-62.66	330.14	2.37	-60.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1C	REAL250004973782	0	40	0.0	-63.39	330.89	1.48	-61.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1C	REAL250004973783	0	40	0.0	-73.82	330.30	1.38	-72.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1C	REAL250004973784	0	40	0.0	-41.45	320.89	1.44	-40.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1C	REAL250004973785	0	37	0.0	-60.28	309.84	0.86	-59.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1C	REAL250004973786	0	38	0.0	-45.76	315.14	2.38	-43.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=C1C	REAL250004973787	0	38	0.0	-46.52	312.01	0.65	-45.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1C	REAL250004973788	0	38	0.0	-45.71	310.19	1.94	-43.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1C	REAL250004973789	0	37	0.0	-43.98	305.62	1.64	-42.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1C	REAL250004973790	0	40	0.0	-68.18	323.85	2.19	-65.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1C	REAL250004973791	0	36	0.0	-68.91	304.25	0.19	-68.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1C	REAL250004973792	0	40	0.0	-62.10	323.71	2.17	-59.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1C	REAL250004973793	1	33	0.0	-48.32	282.32	-0.63	-48.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1C	REAL250004973794	1	39	0.0	-47.46	315.98	0.79	-46.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=C1C	REAL250004973795	1	42	0.0	-46.83	339.74	1.43	-45.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1C	REAL250004973796	0	39	0.0	-74.36	325.75	0.98	-73.38
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973798	1	36	0.0	-46.65	300.77	0.18	-46.47
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973800	0	33	0.0	-45.23	282.94	0.72	-44.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1C	REAL250004973802	1	40	0.0	-51.68	324.66	1.26	-50.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=C1C	REAL250004973803	0	42	0.0	-76.36	347.25	1.76	-74.60
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973805	0	36	0.0	-58.01	304.50	1.27	-56.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1C	REAL250004973806	0	38	0.0	-44.37	314.89	2.33	-42.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=C1C	REAL250004973807	1	40	0.0	-49.09	325.33	1.74	-47.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1C	REAL250004973808	0	36	0.0	-45.63	299.91	0.25	-45.38
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973809	1	42	0.0	-47.67	337.71	1.54	-46.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1C	REAL250004973810	0	37	0.0	-60.38	305.97	1.39	-58.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=C1C	REAL250004973811	0	37	0.0	-68.63	320.17	-2.74	-71.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1C	REAL250004973812	0	40	0.0	-43.69	336.31	3.13	-40.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1C	REAL250004973813	0	40	0.0	-54.56	336.17	2.84	-51.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1C	REAL250004973814	0	39	0.0	-41.81	321.79	2.09	-39.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=C1C	REAL250004973815	0	42	0.0	-54.68	343.35	2.65	-52.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1C	REAL250004973816	0	37	0.0	-41.71	314.61	2.28	-39.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1C	REAL250004973817	1	33	0.0	-48.05	281.94	-0.57	-48.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1C	REAL250004973818	0	40	0.0	-42.50	323.82	2.45	-40.05
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973819	0	36	0.0	-44.20	299.84	1.23	-42.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1C	REAL250004973820	1	39	0.0	-47.09	316.88	1.11	-45.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1C	REAL250004973821	0	37	0.0	-44.91	306.11	1.54	-43.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1C	REAL250004973822	0	40	0.0	-42.48	323.82	2.45	-40.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1C	REAL250004973823	1	33	0.0	-48.01	281.94	-0.57	-48.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1C	REAL250004973824	1	39	0.0	-47.50	315.58	0.77	-46.73
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973825	1	42	0.0	-47.18	334.89	1.75	-45.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1C	REAL250004973826	0	38	0.0	-73.10	318.44	2.28	-70.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1C	REAL250004973827	0	40	0.0	-42.22	325.37	2.50	-39.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=C1C	REAL250004973828	0	38	0.0	-64.86	315.91	1.00	-63.86
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973829	0	36	0.0	-43.79	304.63	1.58	-42.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1C	REAL250004973830	0	37	0.0	-68.78	309.12	0.60	-68.18
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973831	1	39	0.0	-47.16	322.27	0.94	-46.22
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973832	0	36	0.0	-44.20	299.83	1.24	-42.96
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973833	1	42	0.0	-47.15	343.77	1.72	-45.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1C	REAL250004973834	0	36	0.0	-63.98	300.15	0.08	-63.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=C1C	REAL250004973835	0	40	0.0	-58.68	324.38	1.90	-56.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1C	REAL250004973836	0	36	0.0	-45.59	299.91	0.25	-45.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1C	REAL250004973837	0	36	0.0	-45.61	299.92	0.25	-45.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=C1C	REAL250004973838	0	42	0.0	-43.25	332.10	1.68	-41.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1C	REAL250004973839	1	37	0.0	-51.57	305.97	0.71	-50.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=C1C	REAL250004973841	0	40	0.0	-46.37	324.29	2.18	-44.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1C	REAL250004973843	0	37	0.0	-64.80	316.56	-0.13	-64.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=C1C	REAL250004973844	0	42	0.0	-65.66	338.36	1.15	-64.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1C	REAL250004973845	0	39	0.0	-67.16	322.23	0.92	-66.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1C	REAL250004973846	0	39	0.0	-43.23	315.18	0.88	-42.35
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973847	1	36	0.0	-46.74	300.78	0.18	-46.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1C	REAL250004973848	0	40	0.0	-43.62	325.67	2.00	-41.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=C1C	REAL250004973850	0	42	0.0	-71.84	329.20	1.41	-70.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1C	REAL250004973851	0	37	0.0	-57.05	307.51	1.13	-55.92
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973852	0	37	0.0	-63.83	315.18	-0.39	-64.22
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973853	0	35	0.0	-45.64	310.38	2.07	-43.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=C1C	REAL250004973854	0	42	0.0	-43.10	343.91	3.01	-40.09
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CCC1	REAL250004973855	0	40	0.0	-48.24	322.38	2.44	-45.80
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973856	0	39	0.0	-42.48	321.51	2.07	-40.41
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973857	0	42	0.0	-42.18	343.01	2.83	-39.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=C1C	REAL250004973858	0	40	0.0	-40.47	333.26	2.78	-37.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1C	REAL250004973859	0	40	0.0	-67.20	325.29	2.22	-64.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=C1C	REAL250004973860	0	38	0.0	-64.90	315.90	1.00	-63.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1C	REAL250004973861	0	40	0.0	-47.15	324.73	1.37	-45.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1C	REAL250004973862	1	40	0.0	-45.84	333.88	1.68	-44.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=C1C	REAL250004973863	0	38	0.0	-64.98	315.91	1.00	-63.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1C	REAL250004973864	1	40	0.0	-50.23	322.99	1.55	-48.68
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973865	0	39	0.0	-58.97	321.89	1.95	-57.02
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973866	0	39	0.0	-43.91	318.63	1.95	-41.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1C	REAL250004973867	0	37	0.0	-67.51	308.51	0.57	-66.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1C	REAL250004973868	0	39	0.0	-65.24	316.44	0.69	-64.55
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973869	0	42	0.0	-69.26	347.50	2.85	-66.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=C1C	REAL250004973870	0	40	0.0	-46.04	320.73	2.25	-43.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=C1C	REAL250004973872	0	38	0.0	-41.31	311.99	-1.18	-42.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1C	REAL250004973873	1	37	0.0	-50.01	308.33	0.90	-49.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1C	REAL250004973874	0	39	0.0	-70.73	321.43	0.70	-70.03
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973875	0	36	0.0	-44.18	299.83	1.24	-42.94
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004973876	0	37	0.0	-49.59	312.73	1.72	-47.87
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973877	1	42	0.0	-47.17	343.77	1.72	-45.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1C	REAL250004973879	0	40	0.0	-70.19	325.49	1.19	-69.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1C	REAL250004973880	0	35	0.0	-67.32	299.96	1.32	-66.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1C	REAL250004973881	0	38	0.0	-66.26	315.16	2.23	-64.03
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973882	1	37	0.0	-46.80	314.01	0.72	-46.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1C	REAL250004973885	0	40	0.0	-60.40	323.86	2.14	-58.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1C	REAL250004973886	0	40	0.0	-43.56	325.65	2.00	-41.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1C	REAL250004973887	0	40	0.0	-43.89	329.85	1.80	-42.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=C1C	REAL250004973888	1	42	0.0	-47.96	330.44	1.36	-46.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=C1C	REAL250004973889	0	40	0.0	-68.75	333.19	1.39	-67.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1C	REAL250004973890	0	40	0.0	-72.54	329.91	1.31	-71.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1C	REAL250004973891	0	40	0.0	-54.68	325.08	1.13	-53.55
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973892	0	42	0.0	-65.98	340.68	1.73	-64.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1C	REAL250004973893	0	40	0.0	-66.05	331.16	1.63	-64.42
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973894	0	39	0.0	-55.65	326.18	2.12	-53.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1C	REAL250004973895	1	38	0.0	-49.93	316.60	1.20	-48.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1C	REAL250004973896	0	36	0.0	-68.87	310.73	0.23	-68.64
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973897	0	40	0.0	-55.19	338.98	2.68	-52.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1C	REAL250004973899	0	40	0.0	-63.43	327.00	1.15	-62.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1C	REAL250004973900	0	38	0.0	-70.56	321.40	1.30	-69.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=C1C	REAL250004973904	0	42	0.0	-43.25	332.11	1.67	-41.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=C1C	REAL250004973905	0	42	0.0	-44.57	335.01	1.57	-43.00
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973907	0	39	0.0	-44.63	318.36	1.06	-43.57
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973908	0	39	0.0	-44.65	318.36	1.06	-43.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1C	REAL250004973909	0	40	0.0	-57.02	325.30	1.17	-55.85
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973911	1	39	0.0	-47.21	322.28	0.94	-46.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=C1C	REAL250004973912	0	40	0.0	-48.43	326.08	1.64	-46.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1C	REAL250004973913	0	34	0.0	-65.66	293.10	0.15	-65.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=C1C	REAL250004973914	0	40	0.0	-68.93	328.32	1.12	-67.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1C	REAL250004973915	0	38	0.0	-78.55	320.12	1.33	-77.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1C	REAL250004973916	0	38	0.0	-61.11	315.35	2.03	-59.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=C1C	REAL250004973917	0	40	0.0	-59.46	326.30	2.09	-57.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C(C)=C1	REAL250004973918	1	42	0.0	-47.26	334.00	1.81	-45.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C(C)=C1	REAL250004973919	1	42	0.0	-48.67	336.53	2.13	-46.54
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973920	0	42	0.0	-44.59	338.34	2.07	-42.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C(C)=C1	REAL250004973921	0	40	0.0	-42.94	323.87	2.65	-40.29
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973922	0	42	0.0	-43.91	338.34	2.07	-41.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C(C)=C1	REAL250004973923	0	38	0.0	-50.18	313.92	2.12	-48.06
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973924	1	40	0.0	-48.05	333.15	1.94	-46.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C(C)=C1	REAL250004973925	0	40	0.0	-55.50	323.30	2.36	-53.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C(C)=C1	REAL250004973926	0	39	0.0	-70.19	316.01	1.27	-68.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C(C)=C1	REAL250004973927	0	37	0.0	-50.97	310.86	0.95	-50.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C(C)=C1	REAL250004973928	0	39	0.0	-63.12	310.71	1.04	-62.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C(C)=C1	REAL250004973929	0	38	0.0	-80.97	318.55	1.47	-79.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C(C)=C1	REAL250004973930	0	40	0.0	-47.79	325.52	1.94	-45.85
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)C1	REAL250004973931	0	40	0.0	-61.44	328.61	2.62	-58.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C(C)=C1	REAL250004973932	0	40	0.0	-64.21	329.49	1.91	-62.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C(C)=C1	REAL250004973933	0	40	0.0	-73.19	328.78	1.63	-71.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C(C)=C1	REAL250004973934	0	40	0.0	-39.66	319.37	1.70	-37.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C(C)=C1	REAL250004973935	0	37	0.0	-59.11	307.63	1.08	-58.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C(C)=C1	REAL250004973936	0	38	0.0	-44.90	312.91	2.62	-42.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C(C)=C1	REAL250004973937	0	38	0.0	-44.93	310.50	0.91	-44.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C(C)=C1	REAL250004973938	0	38	0.0	-42.31	306.28	2.40	-39.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C(C)=C1	REAL250004973939	0	37	0.0	-43.69	303.39	1.87	-41.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C(C)=C1	REAL250004973940	0	40	0.0	-67.55	321.91	2.62	-64.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C(C)=C1	REAL250004973941	0	36	0.0	-68.32	302.32	0.62	-67.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C(C)=C1	REAL250004973942	0	40	0.0	-62.98	322.20	2.44	-60.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C(C)=C1	REAL250004973943	1	33	0.0	-47.78	280.00	-0.14	-47.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C(C)=C1	REAL250004973944	1	39	0.0	-47.24	314.95	1.55	-45.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C(C)=C1	REAL250004973945	1	42	0.0	-46.73	337.49	1.87	-44.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C(C)=C1	REAL250004973946	0	39	0.0	-73.82	323.82	1.41	-72.41
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973948	1	36	0.0	-46.79	298.84	0.61	-46.18
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973950	0	33	0.0	-45.13	281.01	1.16	-43.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C(C)=C1	REAL250004973952	1	40	0.0	-53.33	323.13	1.50	-51.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C(C)=C1	REAL250004973953	0	42	0.0	-75.71	345.32	2.19	-73.52
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973955	0	36	0.0	-57.69	302.57	1.70	-55.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C(C)=C1	REAL250004973956	0	38	0.0	-41.08	312.69	2.56	-38.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C(C)=C1	REAL250004973957	1	40	0.0	-50.75	323.81	1.99	-48.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C(C)=C1	REAL250004973958	0	36	0.0	-45.47	297.98	0.69	-44.78
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973959	1	42	0.0	-49.14	335.78	1.97	-47.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C(C)=C1	REAL250004973960	0	37	0.0	-56.51	303.44	1.68	-54.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C(C)=C1	REAL250004973961	0	37	0.0	-68.03	318.24	-2.31	-70.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C(C)=C1	REAL250004973962	0	40	0.0	-43.68	334.37	3.56	-40.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C(C)=C1	REAL250004973963	0	40	0.0	-54.35	334.24	3.27	-51.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C(C)=C1	REAL250004973964	0	39	0.0	-41.60	319.86	2.51	-39.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C(C)=C1	REAL250004973965	0	42	0.0	-54.46	341.42	3.08	-51.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C(C)=C1	REAL250004973966	0	37	0.0	-41.42	313.09	2.54	-38.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)=C1	REAL250004973967	1	33	0.0	-47.83	280.39	-0.20	-48.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C(C)=C1	REAL250004973968	0	40	0.0	-41.80	322.30	2.70	-39.10
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973969	0	36	0.0	-43.86	298.30	1.50	-42.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C(C)=C1	REAL250004973970	1	39	0.0	-46.58	314.46	1.04	-45.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C(C)=C1	REAL250004973971	0	37	0.0	-44.93	304.16	1.98	-42.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C(C)=C1	REAL250004973972	0	40	0.0	-42.23	322.32	2.71	-39.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)=C1	REAL250004973973	1	33	0.0	-48.16	280.80	-0.39	-48.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C(C)=C1	REAL250004973974	1	39	0.0	-47.24	314.95	1.55	-45.69
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973975	1	42	0.0	-47.23	333.37	2.00	-45.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C(C)=C1	REAL250004973976	0	38	0.0	-72.42	316.22	2.49	-69.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C(C)=C1	REAL250004973977	0	40	0.0	-42.45	323.62	2.71	-39.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C(C)=C1	REAL250004973978	0	38	0.0	-64.37	314.38	1.26	-63.11
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973979	0	36	0.0	-43.58	302.69	2.01	-41.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C(C)=C1	REAL250004973980	0	37	0.0	-68.32	307.56	0.85	-67.47
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973981	1	39	0.0	-47.33	320.34	1.37	-45.96
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973982	0	36	0.0	-43.92	297.90	1.67	-42.25
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973983	1	42	0.0	-47.25	341.84	2.16	-45.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C(C)=C1	REAL250004973984	0	36	0.0	-63.35	298.22	0.51	-62.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C(C)=C1	REAL250004973985	0	40	0.0	-54.34	322.49	2.17	-52.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(C)=C1	REAL250004973986	0	36	0.0	-45.47	297.98	0.69	-44.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(C)=C1	REAL250004973987	0	36	0.0	-44.56	298.39	0.51	-44.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C(C)=C1	REAL250004973988	0	42	0.0	-43.76	333.08	1.99	-41.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C(C)=C1	REAL250004973989	1	37	0.0	-50.84	304.93	1.01	-49.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C(C)=C1	REAL250004973991	0	40	0.0	-46.17	322.75	2.43	-43.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C(C)=C1	REAL250004973993	0	37	0.0	-64.07	314.63	0.30	-63.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C(C)=C1	REAL250004973994	0	42	0.0	-64.59	336.78	1.82	-62.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C(C)=C1	REAL250004973995	0	39	0.0	-66.56	320.30	1.35	-65.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C(C)=C1	REAL250004973996	0	39	0.0	-42.86	313.18	1.30	-41.56
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973997	1	36	0.0	-45.99	299.25	0.43	-45.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C(C)=C1	REAL250004973998	0	40	0.0	-42.59	324.14	2.26	-40.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C(C)=C1	REAL250004974000	0	42	0.0	-71.09	327.27	1.83	-69.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C(C)=C1	REAL250004974001	0	37	0.0	-56.00	305.99	1.37	-54.63
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974002	0	37	0.0	-63.59	313.25	0.04	-63.55
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974003	0	35	0.0	-45.63	308.45	2.50	-43.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C(C)=C1	REAL250004974004	0	42	0.0	-43.04	341.98	3.44	-39.60
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CCC1	REAL250004974005	0	40	0.0	-48.34	320.93	2.67	-45.67
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974006	0	39	0.0	-42.22	319.58	2.51	-39.71
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974007	0	42	0.0	-41.94	341.08	3.27	-38.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C(C)=C1	REAL250004974008	0	40	0.0	-39.99	329.98	3.05	-36.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C(C)=C1	REAL250004974009	0	40	0.0	-66.29	323.73	2.47	-63.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C(C)=C1	REAL250004974010	0	38	0.0	-64.37	314.38	1.27	-63.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C(C)=C1	REAL250004974011	0	40	0.0	-47.03	323.20	1.61	-45.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C(C)=C1	REAL250004974012	1	40	0.0	-45.00	332.36	1.93	-43.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C(C)=C1	REAL250004974013	0	38	0.0	-65.85	314.38	1.26	-64.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C(C)=C1	REAL250004974014	1	40	0.0	-48.07	327.13	1.76	-46.31
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974015	0	39	0.0	-58.38	319.96	2.39	-55.99
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974016	0	39	0.0	-43.82	316.75	2.39	-41.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C(C)=C1	REAL250004974017	0	37	0.0	-66.23	306.98	0.83	-65.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C(C)=C1	REAL250004974018	0	39	0.0	-64.61	314.51	1.13	-63.48
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974019	0	42	0.0	-68.63	345.56	3.29	-65.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C(C)=C1	REAL250004974020	0	40	0.0	-45.11	317.51	2.47	-42.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C(C)=C1	REAL250004974022	0	38	0.0	-39.99	310.44	-0.90	-40.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C(C)=C1	REAL250004974023	1	37	0.0	-46.19	307.67	1.24	-44.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C(C)=C1	REAL250004974024	0	39	0.0	-69.92	319.50	1.13	-68.79
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974025	0	36	0.0	-43.92	297.90	1.67	-42.25
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CC1	REAL250004974026	0	37	0.0	-50.18	306.65	2.33	-47.85
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974027	1	42	0.0	-46.32	342.25	1.98	-44.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C(C)=C1	REAL250004974029	0	40	0.0	-70.71	324.68	1.46	-69.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C(C)=C1	REAL250004974030	0	35	0.0	-67.27	298.46	1.55	-65.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C(C)=C1	REAL250004974031	0	38	0.0	-66.62	313.22	2.66	-63.96
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974032	1	37	0.0	-44.48	313.15	1.13	-43.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C(C)=C1	REAL250004974035	0	40	0.0	-61.55	322.19	2.44	-59.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C(C)=C1	REAL250004974036	0	40	0.0	-42.56	324.14	2.25	-40.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C(C)=C1	REAL250004974037	0	40	0.0	-43.60	328.32	2.04	-41.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C(C)=C1	REAL250004974038	1	42	0.0	-48.00	328.22	1.77	-46.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C(C)=C1	REAL250004974039	0	40	0.0	-68.65	331.26	1.82	-66.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C(C)=C1	REAL250004974040	0	40	0.0	-70.95	328.37	1.57	-69.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C(C)=C1	REAL250004974041	0	40	0.0	-54.47	323.02	1.43	-53.04
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974042	0	42	0.0	-66.13	338.75	2.16	-63.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C(C)=C1	REAL250004974043	0	40	0.0	-65.90	329.64	1.88	-64.02
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974044	0	39	0.0	-55.40	324.25	2.55	-52.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C(C)=C1	REAL250004974045	1	38	0.0	-51.54	315.09	1.45	-50.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C(C)=C1	REAL250004974046	0	36	0.0	-69.06	308.79	0.66	-68.40
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974047	0	40	0.0	-54.92	337.05	3.11	-51.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C(C)=C1	REAL250004974049	0	40	0.0	-60.83	325.10	1.38	-59.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C(C)=C1	REAL250004974050	0	38	0.0	-70.48	319.88	1.56	-68.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C(C)=C1	REAL250004974054	0	42	0.0	-42.25	330.57	1.93	-40.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C(C)=C1	REAL250004974055	0	42	0.0	-42.91	330.99	1.91	-41.00
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974057	0	39	0.0	-44.63	316.43	1.49	-43.14
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974058	0	39	0.0	-43.63	316.84	1.31	-42.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C(C)=C1	REAL250004974059	0	40	0.0	-56.73	323.73	1.43	-55.30
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974061	1	39	0.0	-46.33	320.75	1.20	-45.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C(C)=C1	REAL250004974062	0	40	0.0	-49.35	323.69	1.76	-47.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C)=C1	REAL250004974063	0	34	0.0	-65.13	291.58	0.40	-64.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C(C)=C1	REAL250004974064	0	40	0.0	-67.37	326.81	1.38	-65.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C(C)=C1	REAL250004974065	0	38	0.0	-77.68	318.59	1.58	-76.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C(C)=C1	REAL250004974066	0	38	0.0	-60.36	313.83	2.28	-58.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C(C)=C1	REAL250004974067	0	40	0.0	-58.67	324.77	2.34	-56.33
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004974068	1	38	0.0	-42.93	314.08	-0.80	-43.73
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004974069	1	38	0.0	-43.84	313.12	-0.53	-44.37
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974070	0	38	0.0	-41.12	314.62	-0.41	-41.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004974071	0	36	0.0	-39.04	300.15	0.16	-38.88
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974072	0	38	0.0	-40.30	314.62	-0.41	-40.71
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004974073	0	37	0.0	-68.49	310.92	-0.34	-68.83
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004974074	0	37	0.0	-43.17	304.57	0.59	-42.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004974076	0	34	0.0	-43.93	291.94	-0.40	-44.33
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004974077	0	37	0.0	-42.98	306.97	0.20	-42.78
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974078	1	36	0.0	-44.32	309.84	-0.73	-45.05
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004974079	0	36	0.0	-52.74	295.66	-0.22	-52.96
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004974080	0	37	0.0	-67.73	304.81	0.78	-66.95
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004974081	0	35	0.0	-64.14	292.69	-1.39	-65.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004974082	0	33	0.0	-46.13	287.05	-1.53	-47.66
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004974083	0	35	0.0	-39.89	291.08	-1.46	-41.35
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004974084	0	34	0.0	-73.40	294.82	-1.02	-74.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004974085	0	36	0.0	-40.36	300.33	-0.46	-40.82
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)C1	REAL250004974086	0	36	0.0	-56.45	305.22	0.18	-56.27
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004974087	0	33	0.0	-72.50	299.67	-1.67	-74.17
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974089	0	36	0.0	-65.14	305.23	-2.00	-67.14
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004974090	0	36	0.0	-57.05	305.54	-0.75	-57.80
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004974091	0	37	0.0	-77.17	315.93	-0.30	-77.47
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004974092	0	36	0.0	-67.23	304.01	-0.91	-68.14
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004974093	0	36	0.0	-39.53	295.57	-0.81	-40.34
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004974094	0	33	0.0	-54.49	284.42	-1.40	-55.89
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004974095	0	34	0.0	-40.84	289.54	0.13	-40.71
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004974096	0	34	0.0	-45.32	286.69	-1.58	-46.90
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004974097	0	34	0.0	-39.07	284.76	-0.23	-39.30
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004974098	0	37	0.0	-66.39	306.81	0.76	-65.63
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004974099	0	37	0.0	-55.55	298.65	0.10	-55.45
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004974100	0	37	0.0	-42.46	305.39	0.75	-41.71
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004974101	0	33	0.0	-39.36	279.59	-0.62	-39.98
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004974102	0	36	0.0	-61.67	298.61	-0.03	-61.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004974105	0	32	0.0	-62.42	279.02	-2.04	-64.46
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004974106	0	36	0.0	-55.90	298.38	-0.06	-55.96
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004974107	1	35	0.0	-43.55	290.33	-1.45	-45.00
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004974108	1	38	0.0	-42.92	314.18	-0.80	-43.72
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004974109	0	35	0.0	-67.10	300.52	-1.25	-68.35
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974111	1	32	0.0	-42.44	275.43	-2.05	-44.49
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004974114	1	36	0.0	-46.89	299.31	-0.97	-47.86
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004974115	0	38	0.0	-68.68	322.01	-0.47	-69.15
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974117	0	32	0.0	-52.44	279.26	-0.96	-53.40
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004974118	0	34	0.0	-40.31	289.79	0.02	-40.29
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004974119	1	36	0.0	-44.39	301.41	-0.50	-44.89
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004974120	0	32	0.0	-41.77	274.67	-1.98	-43.75
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974121	1	38	0.0	-44.19	312.48	-0.69	-44.88
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004974122	0	33	0.0	-54.48	280.64	-0.84	-55.32
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004974123	0	33	0.0	-62.55	294.93	-4.97	-67.52
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004974124	0	36	0.0	-39.70	311.06	0.90	-38.80
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004974125	0	36	0.0	-49.10	310.93	0.61	-48.49
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004974126	0	35	0.0	-37.63	296.56	-0.15	-37.78
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004974127	0	38	0.0	-49.22	318.11	0.42	-48.80
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004974128	0	33	0.0	-37.70	289.38	0.06	-37.64
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004974129	0	36	0.0	-38.27	298.47	0.21	-38.06
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974130	0	32	0.0	-39.80	274.49	-1.00	-40.80
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004974131	1	35	0.0	-43.45	290.64	-1.44	-44.89
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004974132	0	33	0.0	-40.18	280.80	-0.67	-40.85
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004974133	0	36	0.0	-38.72	299.07	0.14	-38.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004974134	1	35	0.0	-42.56	291.55	-1.13	-43.69
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974135	1	38	0.0	-42.75	309.56	-0.48	-43.23
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004974136	0	34	0.0	-66.06	292.52	0.00	-66.06
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004974137	0	36	0.0	-37.99	299.80	0.22	-37.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004974138	0	34	0.0	-59.74	292.41	-1.26	-61.00
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974139	0	32	0.0	-39.66	279.39	-0.65	-40.31
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004974140	0	33	0.0	-61.89	284.34	-1.63	-63.52
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974141	1	35	0.0	-42.91	297.03	-1.29	-44.20
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004974142	1	31	0.0	-37.24	281.26	-0.81	-38.05
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974143	1	36	0.0	-45.76	309.20	-2.99	-48.75
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974144	0	32	0.0	-39.90	274.59	-1.00	-40.90
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974145	1	38	0.0	-42.86	318.53	-0.51	-43.37
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004974146	0	32	0.0	-58.13	274.92	-2.15	-60.28
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004974147	0	36	0.0	-53.02	300.89	-0.35	-53.37
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004974148	0	32	0.0	-40.92	276.41	-2.01	-42.93
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004974149	0	32	0.0	-41.69	276.41	-2.01	-43.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004974150	0	38	0.0	-40.77	309.77	-0.66	-41.43
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004974152	1	33	0.0	-45.89	281.22	-1.48	-47.37
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004974153	1	34	0.0	-38.36	291.49	-2.21	-40.57
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004974154	0	36	0.0	-42.11	298.92	-0.05	-42.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004974155	1	34	0.0	-38.32	289.75	-2.18	-40.50
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004974156	0	33	0.0	-58.42	291.32	-2.36	-60.78
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004974157	0	38	0.0	-59.34	313.38	-0.87	-60.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004974158	0	35	0.0	-61.23	296.99	-1.31	-62.54
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004974159	0	35	0.0	-39.10	289.88	-1.36	-40.46
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004974160	0	33	0.0	-74.49	299.36	-1.66	-76.15
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004974161	0	37	0.0	-41.25	305.15	0.13	-41.12
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004974162	0	33	0.0	-52.98	287.63	-0.82	-53.80
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974163	1	32	0.0	-42.85	275.43	-2.05	-44.90
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004974164	0	36	0.0	-39.17	300.42	-0.23	-39.40
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004974166	0	37	0.0	-55.81	312.30	0.29	-55.52
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004974168	0	38	0.0	-64.94	303.96	-0.83	-65.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004974169	0	37	0.0	-61.40	309.58	0.60	-60.80
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004974170	0	33	0.0	-51.97	284.02	-1.14	-53.11
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974171	0	33	0.0	-58.78	289.85	-2.62	-61.40
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974172	0	31	0.0	-41.66	285.14	-0.16	-41.82
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004974175	0	38	0.0	-39.00	318.67	0.78	-38.22
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CCC1	REAL250004974176	0	36	0.0	-43.20	298.89	0.18	-43.02
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974177	0	35	0.0	-38.23	296.27	-0.16	-38.39
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974178	0	38	0.0	-37.97	317.77	0.61	-37.36
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004974179	0	36	0.0	-36.25	308.02	0.55	-35.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004974180	0	36	0.0	-60.63	299.96	-0.01	-60.64
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004974181	0	34	0.0	-59.71	292.43	-1.26	-60.97
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004974183	0	36	0.0	-42.30	299.39	-0.86	-43.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004974184	1	36	0.0	-41.61	308.64	-0.55	-42.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004974186	0	34	0.0	-58.69	292.43	-1.26	-59.95
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004974187	1	36	0.0	-43.24	303.43	-0.72	-43.96
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974188	0	35	0.0	-53.18	296.65	-0.27	-53.45
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974189	0	35	0.0	-40.60	290.85	-0.30	-40.90
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004974190	0	33	0.0	-62.02	283.79	-1.63	-63.65
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004974191	0	35	0.0	-59.12	291.20	-1.54	-60.66
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974193	0	38	0.0	-62.01	322.26	0.63	-61.38
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004974194	1	31	0.0	-37.27	281.33	-0.83	-38.10
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004974195	0	36	0.0	-40.95	297.24	-0.01	-40.96
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004974197	0	34	0.0	-40.25	286.64	-3.40	-43.65
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974198	0	36	0.0	-38.92	307.57	-2.85	-41.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004974199	0	37	0.0	-55.20	307.26	0.70	-54.50
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004974200	1	33	0.0	-43.28	286.12	-1.17	-44.45
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004974201	0	35	0.0	-64.09	296.19	-1.53	-65.62
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974202	0	32	0.0	-39.93	274.49	-1.00	-40.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CC1	REAL250004974203	0	33	0.0	-44.52	285.24	-0.07	-44.59
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974204	1	38	0.0	-43.46	318.43	-0.51	-43.97
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004974207	0	36	0.0	-63.21	300.18	-1.03	-64.24
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004974208	0	31	0.0	-61.01	274.73	-0.91	-61.92
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004974209	0	34	0.0	-59.91	289.91	0.00	-59.91
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974210	1	33	0.0	-40.67	289.85	-1.53	-42.20
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004974213	0	36	0.0	-55.90	298.49	-0.06	-55.96
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004974214	0	33	0.0	-50.68	295.77	-1.72	-52.40
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004974215	0	33	0.0	-69.93	302.05	-1.46	-71.39
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004974216	0	36	0.0	-39.34	304.62	-0.43	-39.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004974217	0	36	0.0	-40.16	304.61	-0.43	-40.59
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004974218	0	33	0.0	-48.38	294.10	-1.79	-50.17
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004974219	1	38	0.0	-44.33	305.20	-0.87	-45.20
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004974220	0	36	0.0	-63.18	312.27	-2.65	-65.83
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004974221	0	37	0.0	-40.42	310.23	0.75	-39.67
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004974223	0	36	0.0	-62.13	307.95	-0.84	-62.97
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004974224	0	36	0.0	-65.02	304.54	-0.93	-65.95
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004974225	0	36	0.0	-49.01	301.58	-1.13	-50.14
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974226	0	38	0.0	-60.20	315.44	-0.50	-60.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004974227	0	36	0.0	-59.94	305.92	-0.60	-60.54
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974228	0	35	0.0	-50.17	300.94	-0.11	-50.28
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004974230	1	34	0.0	-45.45	293.22	-1.08	-46.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004974231	0	32	0.0	-62.17	285.49	-2.00	-64.17
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974233	0	36	0.0	-49.88	313.74	0.45	-49.43
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004974235	0	36	0.0	-56.78	301.72	-1.08	-57.86
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004974236	0	34	0.0	-63.49	296.03	-0.93	-64.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004974239	0	33	0.0	-64.64	298.11	-3.55	-68.19
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004974239	1	33	0.0	-80.79	298.01	-3.54	-84.33
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004974241	0	38	0.0	-38.79	306.87	-0.56	-39.35
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004974242	0	38	0.0	-39.47	307.27	-0.57	-40.04
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004974243	0	37	0.0	-43.27	311.82	0.14	-43.13
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004974245	0	37	0.0	-60.90	309.11	0.48	-60.42
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974246	0	35	0.0	-40.87	293.12	-1.17	-42.04
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974247	0	35	0.0	-40.12	293.12	-1.17	-41.29
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004974248	0	36	0.0	-51.26	299.96	-1.07	-52.33
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974251	1	35	0.0	-43.37	296.93	-1.29	-44.66
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004974252	0	35	0.0	-64.58	301.37	-1.50	-66.08
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004974253	0	36	0.0	-46.54	298.35	0.52	-46.02
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004974254	0	30	0.0	-59.51	267.77	-2.08	-61.59
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004974255	0	37	0.0	-54.01	306.53	-0.71	-54.72
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004974256	0	37	0.0	-66.67	305.66	0.32	-66.35
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004974257	0	37	0.0	-64.88	304.75	0.65	-64.23
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004974258	0	36	0.0	-61.95	303.07	-1.10	-63.05
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004974259	0	37	0.0	-64.93	312.87	-0.18	-65.11
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004974260	0	37	0.0	-48.62	305.79	0.32	-48.30
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004974261	0	37	0.0	-52.50	312.20	0.32	-52.18
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004974262	0	34	0.0	-71.39	294.79	-0.90	-72.29
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004974263	0	34	0.0	-55.21	290.11	-0.21	-55.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004974264	0	37	0.0	-38.57	302.21	0.45	-38.12
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004974265	0	36	0.0	-53.14	301.05	-0.14	-53.28
CC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004974266	1	37	0.0	-49.67	325.71	-2.76	-52.43
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CNC(C)=O)C=C1	REAL250004974267	0	37	0.0	-46.92	326.70	-1.45	-48.37
CC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004974268	1	37	0.0	-49.73	325.69	-2.75	-52.48
CC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004974269	1	37	0.0	-49.67	325.42	-2.75	-52.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1OC	REAL250004974270	1	35	0.0	-48.25	302.64	-2.63	-50.88
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(OC)=C1	REAL250004974272	0	35	0.0	-45.31	303.26	-1.27	-46.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1OC	REAL250004974273	1	35	0.0	-48.08	302.22	-2.57	-50.65
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1OC	REAL250004974274	1	35	0.0	-48.16	302.25	-2.57	-50.73
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004974275	1	35	0.0	-53.40	301.25	-2.68	-56.08
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(OC)=CC=C1OC	REAL250004974277	0	35	0.0	-50.66	302.26	-1.38	-52.04
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004974278	1	35	0.0	-53.42	301.26	-2.68	-56.10
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004974279	1	35	0.0	-53.88	301.64	-2.74	-56.62
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974280	0	33	0.0	-67.27	296.24	0.16	-67.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004974281	0	31	0.0	-48.75	290.69	0.01	-48.74
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974282	0	33	0.0	-42.12	294.61	0.09	-42.03
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974283	0	31	0.0	-57.01	287.47	0.15	-56.86
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CCC[NH2+]1	REAL250004974284	0	31	0.0	-41.32	283.24	0.92	-40.40
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974285	0	30	0.0	-65.39	282.56	-0.50	-65.89
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974286	1	27	0.0	-45.44	260.25	-1.25	-46.69
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974287	1	33	0.0	-44.17	295.17	0.44	-43.73
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974288	0	33	0.0	-70.66	304.06	0.29	-70.37
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974289	1	30	0.0	-44.32	279.08	-0.51	-44.83
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974291	0	27	0.0	-42.85	261.25	0.04	-42.81
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974293	0	30	0.0	-54.89	282.81	0.59	-54.30
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974294	0	30	0.0	-43.21	278.22	-0.43	-43.64
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CC[NH2+]C1	REAL250004974295	0	31	0.0	-57.00	284.28	0.70	-56.30
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974296	0	33	0.0	-39.29	300.10	1.41	-37.88
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974297	0	31	0.0	-39.18	292.92	1.60	-37.58
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974298	1	27	0.0	-45.55	260.64	-1.32	-46.87
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974299	0	30	0.0	-41.53	278.14	0.54	-40.99
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974300	1	33	0.0	-44.20	295.20	0.43	-43.77
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)[C@@H]1CCC[NH2+]1	REAL250004974301	0	31	0.0	-42.36	284.43	0.87	-41.49
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974302	1	27	0.0	-45.56	260.24	-1.25	-46.81
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974303	1	33	0.0	-45.06	293.89	0.10	-44.96
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974304	0	30	0.0	-41.19	282.93	0.89	-40.30
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)C1	REAL250004974305	0	31	0.0	-65.61	287.38	-0.08	-65.69
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974306	1	33	0.0	-44.82	300.58	0.26	-44.56
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974307	0	30	0.0	-41.51	278.15	0.55	-40.96
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974308	0	30	0.0	-60.80	278.47	-0.60	-61.40
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974309	0	30	0.0	-43.16	278.22	-0.43	-43.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974310	0	30	0.0	-42.48	278.22	-0.43	-42.91
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CCC1	REAL250004974311	1	31	0.0	-49.43	284.28	0.03	-49.40
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974312	0	31	0.0	-61.30	294.87	-0.81	-62.11
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974313	0	33	0.0	-64.10	300.54	0.24	-63.86
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974314	0	33	0.0	-40.01	293.49	0.20	-39.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974315	1	30	0.0	-43.92	279.08	-0.51	-44.43
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)C[NH2+]C1	REAL250004974317	0	31	0.0	-53.61	285.83	0.44	-53.17
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974318	0	31	0.0	-60.54	293.49	-1.08	-61.62
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974319	0	29	0.0	-42.95	288.68	1.39	-41.56
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974320	0	33	0.0	-39.82	299.80	1.38	-38.44
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974321	0	33	0.0	-55.68	300.18	1.27	-54.41
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974322	0	33	0.0	-41.00	296.94	1.26	-39.74
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)C1	REAL250004974323	0	31	0.0	-63.61	286.81	-0.11	-63.72
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974324	0	33	0.0	-61.90	294.75	0.02	-61.88
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CC1	REAL250004974325	1	31	0.0	-46.96	286.58	0.23	-46.73
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974326	0	33	0.0	-67.05	299.72	0.02	-67.03
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974327	0	30	0.0	-41.49	278.13	0.55	-40.94
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004974328	0	31	0.0	-46.57	291.05	1.03	-45.54
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1=CC[NH2+]C1	REAL250004974329	0	29	0.0	-64.25	278.27	0.63	-63.62
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974330	1	31	0.0	-44.05	292.32	0.03	-44.02
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974333	0	33	0.0	-52.67	304.49	1.44	-51.23
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974334	0	30	0.0	-66.11	289.03	-0.46	-66.57
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974340	0	33	0.0	-42.27	296.67	0.37	-41.90
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974341	0	33	0.0	-41.58	296.67	0.37	-41.21
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974343	1	33	0.0	-44.39	300.57	0.26	-44.13
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974344	0	28	0.0	-62.35	271.43	-0.54	-62.89
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974345	1	37	0.0	-43.04	321.81	0.62	-42.42
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974346	1	37	0.0	-44.66	320.85	0.90	-43.76
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974347	0	37	0.0	-41.08	322.25	1.01	-40.07
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1	REAL250004974348	0	35	0.0	-39.24	307.76	1.59	-37.65
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974349	0	37	0.0	-41.06	322.25	1.01	-40.05
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1	REAL250004974350	0	33	0.0	-45.95	297.84	1.05	-44.90
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974351	1	35	0.0	-44.41	317.48	0.69	-43.72
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974352	0	35	0.0	-53.57	308.26	1.23	-52.34
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974353	0	34	0.0	-65.28	300.32	0.03	-65.25
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004974354	0	32	0.0	-47.08	294.77	-0.11	-47.19
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974355	0	34	0.0	-58.59	298.66	-0.10	-58.69
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1	REAL250004974356	0	33	0.0	-75.27	302.45	0.40	-74.87
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974357	0	35	0.0	-43.90	309.30	0.86	-43.04
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C1	REAL250004974358	0	35	0.0	-57.18	312.52	1.56	-55.62
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974359	0	35	0.0	-66.45	312.86	-0.58	-67.03
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1	REAL250004974360	0	35	0.0	-58.52	313.27	0.67	-57.85
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1	REAL250004974361	0	35	0.0	-67.84	312.70	0.57	-67.27
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1	REAL250004974362	0	35	0.0	-38.99	303.28	0.62	-38.37
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004974363	0	32	0.0	-55.14	291.54	0.02	-55.12
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1	REAL250004974364	0	33	0.0	-42.77	293.23	1.25	-41.52
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=C1	REAL250004974365	0	33	0.0	-45.38	294.40	-0.16	-45.54
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1	REAL250004974366	0	33	0.0	-42.71	291.88	1.09	-41.62
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004974367	0	32	0.0	-40.21	287.33	0.79	-39.42
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1	REAL250004974368	0	35	0.0	-62.65	306.23	1.37	-61.28
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004974369	0	31	0.0	-63.45	286.65	-0.63	-64.08
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1	REAL250004974370	0	35	0.0	-57.84	306.12	1.36	-56.48
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974371	1	28	0.0	-44.66	264.72	-1.44	-46.10
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974372	1	34	0.0	-43.37	299.27	0.29	-43.08
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974373	1	37	0.0	-43.01	321.81	0.62	-42.39
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004974374	0	34	0.0	-68.44	308.14	0.17	-68.27
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974376	1	31	0.0	-43.24	283.17	-0.63	-43.87
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974378	0	28	0.0	-41.69	265.33	-0.09	-41.78
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1	REAL250004974380	1	35	0.0	-49.06	307.06	0.45	-48.61
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=C1	REAL250004974381	0	37	0.0	-70.17	329.64	0.95	-69.22
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974383	0	31	0.0	-53.33	286.89	0.46	-52.87
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1	REAL250004974384	0	33	0.0	-40.76	297.34	1.45	-39.31
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C1CC1	REAL250004974385	1	35	0.0	-45.82	309.15	0.92	-44.90
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974386	0	31	0.0	-41.81	282.30	-0.56	-42.37
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974387	1	37	0.0	-45.20	320.10	0.73	-44.47
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004974388	0	32	0.0	-52.59	287.35	0.61	-51.98
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=C1	REAL250004974389	0	32	0.0	-63.46	302.56	-3.56	-67.02
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1	REAL250004974390	0	35	0.0	-40.42	318.69	2.33	-38.09
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1	REAL250004974391	0	35	0.0	-50.06	318.56	2.03	-48.03
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974392	0	34	0.0	-38.39	304.18	1.27	-37.12
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974393	0	37	0.0	-50.17	325.74	1.84	-48.33
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004974394	0	32	0.0	-38.36	297.00	1.47	-36.89
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974395	1	28	0.0	-44.64	264.71	-1.44	-46.08
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1	REAL250004974396	0	35	0.0	-39.11	306.69	1.56	-37.55
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974397	0	31	0.0	-40.54	282.21	0.41	-40.13
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974398	1	34	0.0	-43.37	299.28	0.30	-43.07
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004974399	0	32	0.0	-40.19	287.32	0.80	-39.39
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1	REAL250004974400	0	35	0.0	-39.12	306.70	1.55	-37.57
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974401	1	28	0.0	-44.43	264.33	-1.38	-45.81
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974402	1	34	0.0	-43.73	297.96	-0.03	-43.76
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974403	1	37	0.0	-43.51	317.27	0.94	-42.57
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1	REAL250004974404	0	33	0.0	-67.12	300.14	1.42	-65.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1	REAL250004974405	0	35	0.0	-38.20	307.76	1.69	-36.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=C1	REAL250004974406	0	33	0.0	-60.86	298.30	0.19	-60.67
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974407	0	31	0.0	-40.33	287.01	0.76	-39.57
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004974408	0	32	0.0	-63.31	291.52	-0.21	-63.52
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974409	1	34	0.0	-43.61	304.68	0.13	-43.48
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=C1	REAL250004974410	1	30	0.0	-38.03	287.15	0.64	-37.39
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974411	1	35	0.0	-45.70	316.83	-1.57	-47.27
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974412	0	31	0.0	-40.53	282.21	0.42	-40.11
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974413	1	37	0.0	-43.50	326.17	0.91	-42.59
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974414	0	31	0.0	-59.02	282.54	-0.73	-59.75
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC[NH2+]C1	REAL250004974415	0	35	0.0	-53.56	306.79	1.09	-52.47
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974416	0	31	0.0	-41.81	282.30	-0.56	-42.37
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974417	0	31	0.0	-41.81	282.30	-0.56	-42.37
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974418	0	37	0.0	-39.36	314.49	0.87	-38.49
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004974419	1	32	0.0	-48.05	288.89	-0.09	-48.14
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCC[NH2+]1	REAL250004974421	0	35	0.0	-43.39	306.64	1.36	-42.03
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1	REAL250004974423	0	32	0.0	-59.72	298.95	-0.94	-60.66
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974424	0	37	0.0	-60.25	321.01	0.55	-59.70
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974425	0	34	0.0	-62.18	304.62	0.11	-62.07
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974426	0	34	0.0	-57.25	297.21	-0.24	-57.49
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=C1	REAL250004974427	0	32	0.0	-53.23	293.47	0.63	-52.60
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974428	1	31	0.0	-43.24	283.16	-0.63	-43.87
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1	REAL250004974429	0	35	0.0	-39.85	308.05	1.19	-38.66
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974431	0	37	0.0	-65.86	311.59	0.60	-65.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C[NH2+]C1	REAL250004974432	0	32	0.0	-52.47	289.91	0.31	-52.16
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974433	0	32	0.0	-60.25	297.48	-1.21	-61.46
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974434	0	30	0.0	-42.38	292.76	1.26	-41.12
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974435	0	37	0.0	-39.80	326.30	2.20	-37.60
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCC1	REAL250004974436	0	35	0.0	-45.37	304.78	1.63	-43.74
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974437	0	34	0.0	-38.79	303.91	1.25	-37.54
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974438	0	37	0.0	-38.54	325.41	2.01	-36.53
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974439	0	35	0.0	-36.85	315.65	1.97	-34.88
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1	REAL250004974440	0	35	0.0	-61.50	307.66	1.41	-60.09
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=C1	REAL250004974441	0	33	0.0	-60.88	298.31	0.19	-60.69
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1	REAL250004974442	0	35	0.0	-43.23	307.11	0.56	-42.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1	REAL250004974443	1	35	0.0	-42.37	316.27	0.87	-41.50
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=C1	REAL250004974444	0	33	0.0	-60.86	298.29	0.19	-60.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1	REAL250004974445	1	35	0.0	-44.21	311.04	0.70	-43.51
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974446	0	34	0.0	-53.97	304.29	1.14	-52.83
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974447	0	34	0.0	-41.51	298.48	1.12	-40.39
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004974448	0	32	0.0	-62.05	290.90	-0.24	-62.29
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974449	0	34	0.0	-59.96	298.83	-0.11	-60.07
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974450	0	37	0.0	-63.38	329.88	2.04	-61.34
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=C1	REAL250004974451	1	30	0.0	-39.75	289.11	0.61	-39.14
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974452	0	35	0.0	-42.12	303.35	1.42	-40.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=C1	REAL250004974454	0	33	0.0	-39.40	294.40	-2.00	-41.40
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974455	0	35	0.0	-39.72	315.20	-1.43	-41.15
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004974456	1	32	0.0	-43.56	293.85	0.25	-43.31
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974457	0	34	0.0	-64.95	303.83	-0.11	-65.06
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974458	0	31	0.0	-40.54	282.22	0.41	-40.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004974459	0	32	0.0	-46.34	292.96	1.35	-44.99
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974460	1	37	0.0	-43.56	326.17	0.91	-42.65
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004974462	0	35	0.0	-65.86	308.58	0.38	-65.48
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004974463	0	30	0.0	-62.67	282.35	0.50	-62.17
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1	REAL250004974464	0	33	0.0	-61.71	297.55	1.42	-60.29
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974465	1	32	0.0	-43.25	296.40	-0.10	-43.35
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1	REAL250004974468	0	35	0.0	-55.18	306.26	1.34	-53.84
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=C1	REAL250004974469	0	32	0.0	-71.29	309.68	-0.04	-71.33
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1	REAL250004974470	0	35	0.0	-40.10	312.25	0.98	-39.12
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1	REAL250004974471	0	35	0.0	-40.13	312.23	0.98	-39.15
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974472	1	37	0.0	-45.57	312.86	0.55	-45.02
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=C1	REAL250004974473	0	35	0.0	-64.40	319.90	-1.23	-65.63
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974474	0	35	0.0	-63.67	315.58	0.58	-63.09
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1	REAL250004974475	0	35	0.0	-66.70	312.29	0.50	-66.20
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1	REAL250004974476	0	35	0.0	-51.50	307.48	0.32	-51.18
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974477	0	37	0.0	-61.06	323.07	0.92	-60.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1	REAL250004974478	0	35	0.0	-61.09	313.55	0.82	-60.27
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974479	0	34	0.0	-51.14	308.57	1.31	-49.83
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1	REAL250004974481	1	33	0.0	-47.71	299.12	0.37	-47.34
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1	REAL250004974482	0	31	0.0	-63.89	293.11	-0.59	-64.48
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974483	0	35	0.0	-50.82	321.37	1.86	-48.96
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1	REAL250004974485	0	35	0.0	-59.46	309.34	0.34	-59.12
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1	REAL250004974486	0	33	0.0	-65.13	303.75	0.49	-64.64
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974490	0	37	0.0	-39.39	314.49	0.87	-38.52
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974491	0	37	0.0	-39.43	314.90	0.85	-38.58
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974493	0	34	0.0	-40.81	300.75	0.24	-40.57
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974494	0	34	0.0	-40.80	300.75	0.24	-40.56
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250004974495	0	35	0.0	-49.20	308.24	0.35	-48.85
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974498	1	34	0.0	-43.61	304.67	0.13	-43.48
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974499	0	34	0.0	-66.35	308.99	-0.08	-66.43
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974500	0	35	0.0	-44.76	307.58	0.70	-44.06
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004974501	0	29	0.0	-60.60	275.51	-0.66	-61.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC([NH3+])C1	REAL250004974502	0	35	0.0	-63.27	310.72	0.31	-62.96
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1	REAL250004974503	0	33	0.0	-72.66	302.51	0.52	-72.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1	REAL250004974504	0	33	0.0	-55.83	297.76	1.20	-54.63
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C[NH2+]1	REAL250004974505	0	35	0.0	-51.96	308.40	1.31	-50.65
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974506	1	30	0.0	-45.40	282.63	-0.83	-46.23
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974508	0	30	0.0	-42.65	283.26	0.52	-42.13
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974509	1	30	0.0	-45.37	282.25	-0.77	-46.14
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974510	1	30	0.0	-45.85	282.63	-0.83	-46.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)S1	REAL250004974511	1	36	0.0	-47.92	314.17	0.29	-47.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)S1	REAL250004974512	1	36	0.0	-47.48	313.85	0.31	-47.17
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974513	0	36	0.0	-43.79	315.25	0.44	-43.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)S1	REAL250004974514	0	34	0.0	-42.19	300.78	1.01	-41.18
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974515	0	36	0.0	-44.10	315.26	0.44	-43.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)S1	REAL250004974516	0	32	0.0	-48.26	290.84	0.48	-47.78
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974517	1	34	0.0	-47.12	310.48	0.12	-47.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)S1	REAL250004974518	0	34	0.0	-57.85	296.40	0.63	-57.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])S1	REAL250004974519	0	33	0.0	-69.66	293.33	-0.55	-70.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)S1	REAL250004974520	0	31	0.0	-50.35	287.79	-0.71	-51.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])S1	REAL250004974521	0	33	0.0	-62.89	288.59	-0.81	-63.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)S1	REAL250004974522	0	32	0.0	-79.80	295.46	-0.18	-79.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)S1	REAL250004974523	0	34	0.0	-47.62	302.40	0.24	-47.38
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)C1	REAL250004974524	0	34	0.0	-61.61	305.54	0.98	-60.63
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974525	0	34	0.0	-70.92	305.84	-1.17	-72.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)S1	REAL250004974526	0	34	0.0	-62.41	306.33	0.10	-62.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)S1	REAL250004974527	0	34	0.0	-72.26	305.69	0.00	-72.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])S1	REAL250004974528	0	34	0.0	-41.03	296.28	0.04	-40.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])S1	REAL250004974529	0	31	0.0	-59.17	284.53	-0.55	-59.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)S1	REAL250004974530	0	32	0.0	-44.94	289.81	0.98	-43.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])S1	REAL250004974531	0	32	0.0	-46.59	287.48	-0.75	-47.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)S1	REAL250004974532	0	32	0.0	-45.34	285.26	0.79	-44.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)S1	REAL250004974533	0	31	0.0	-43.10	280.33	0.22	-42.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)S1	REAL250004974534	0	34	0.0	-67.00	299.23	0.80	-66.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250004974537	0	30	0.0	-67.58	279.65	-1.20	-68.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)S1	REAL250004974538	0	34	0.0	-61.27	299.13	0.78	-60.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)S1	REAL250004974539	1	33	0.0	-46.47	292.28	-0.27	-46.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)S1	REAL250004974540	1	36	0.0	-45.92	314.81	0.05	-45.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])S1	REAL250004974541	0	33	0.0	-72.83	301.15	-0.41	-73.24
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974543	1	30	0.0	-45.81	276.17	-1.21	-47.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)S1	REAL250004974547	1	34	0.0	-50.81	300.06	-0.13	-50.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])S1	REAL250004974548	0	36	0.0	-74.78	322.64	0.37	-74.41
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974550	0	30	0.0	-56.97	279.89	-0.12	-57.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)S1	REAL250004974551	0	32	0.0	-40.48	289.64	0.92	-39.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)S1	REAL250004974552	1	34	0.0	-47.67	302.16	0.35	-47.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])S1	REAL250004974553	0	30	0.0	-44.86	275.30	-1.13	-45.99
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974554	1	36	0.0	-47.28	312.84	0.12	-47.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)S1	REAL250004974555	0	31	0.0	-58.67	280.92	0.07	-58.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])S1	REAL250004974556	0	31	0.0	-67.41	295.56	-4.13	-71.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)S1	REAL250004974557	0	34	0.0	-42.90	311.71	1.75	-41.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)S1	REAL250004974558	0	34	0.0	-53.48	311.57	1.45	-52.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)S1	REAL250004974559	0	33	0.0	-41.00	297.18	0.71	-40.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)S1	REAL250004974560	0	36	0.0	-53.59	318.74	1.27	-52.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)S1	REAL250004974561	0	31	0.0	-40.96	290.01	0.90	-40.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)S1	REAL250004974562	0	34	0.0	-41.71	299.22	1.06	-40.65
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974563	0	30	0.0	-43.38	275.23	-0.16	-43.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)S1	REAL250004974564	1	33	0.0	-46.78	291.37	-0.60	-47.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)S1	REAL250004974565	0	31	0.0	-44.26	280.76	0.19	-44.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)S1	REAL250004974566	0	34	0.0	-41.64	299.23	1.05	-40.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)S1	REAL250004974567	1	33	0.0	-46.58	290.97	-0.61	-47.19
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974568	1	36	0.0	-46.37	310.26	0.37	-46.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)S1	REAL250004974569	0	32	0.0	-71.38	292.99	0.83	-70.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)S1	REAL250004974570	0	34	0.0	-41.12	300.76	1.12	-40.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)S1	REAL250004974571	0	32	0.0	-64.12	291.31	-0.38	-64.50
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974572	0	30	0.0	-43.01	280.02	0.19	-42.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)S1	REAL250004974573	0	31	0.0	-67.63	284.47	-0.78	-68.41
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974574	1	33	0.0	-46.54	297.66	-0.44	-46.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)S1	REAL250004974575	1	29	0.0	-42.28	282.10	0.06	-42.22
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974576	1	34	0.0	-48.50	309.83	-2.15	-50.65
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974577	0	30	0.0	-43.36	275.22	-0.15	-43.51
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974578	1	36	0.0	-46.48	319.16	0.34	-46.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])S1	REAL250004974579	0	30	0.0	-62.83	275.54	-1.31	-64.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)S1	REAL250004974580	0	34	0.0	-57.63	299.78	0.52	-57.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])S1	REAL250004974581	0	30	0.0	-44.54	275.30	-1.13	-45.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])S1	REAL250004974582	0	30	0.0	-44.82	275.31	-1.13	-45.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)S1	REAL250004974583	0	36	0.0	-43.52	310.41	0.18	-43.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)S1	REAL250004974585	1	31	0.0	-49.80	281.89	-0.66	-50.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)S1	REAL250004974586	1	32	0.0	-41.35	290.39	-1.34	-42.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)S1	REAL250004974587	0	34	0.0	-45.65	299.68	0.79	-44.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)S1	REAL250004974588	1	32	0.0	-41.40	290.37	-1.33	-42.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])S1	REAL250004974589	0	31	0.0	-63.60	291.95	-1.51	-65.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])S1	REAL250004974590	0	36	0.0	-63.91	314.01	-0.02	-63.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])S1	REAL250004974591	0	33	0.0	-65.84	297.62	-0.46	-66.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])S1	REAL250004974592	0	33	0.0	-60.97	290.21	-0.81	-61.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)S1	REAL250004974593	0	31	0.0	-57.15	286.46	0.05	-57.10
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974594	1	30	0.0	-46.02	276.17	-1.21	-47.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)S1	REAL250004974595	0	34	0.0	-42.94	301.07	0.62	-42.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])S1	REAL250004974598	0	36	0.0	-70.46	304.60	0.03	-70.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)S1	REAL250004974599	0	31	0.0	-56.19	282.91	-0.26	-56.45
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974600	0	31	0.0	-62.94	290.59	-1.78	-64.72
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974601	0	29	0.0	-44.69	285.77	0.68	-44.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)S1	REAL250004974602	0	36	0.0	-42.29	319.30	1.63	-40.66
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CCC1	REAL250004974603	0	34	0.0	-47.45	297.78	1.06	-46.39
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974604	0	33	0.0	-41.62	296.90	0.69	-40.93
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974605	0	36	0.0	-41.30	318.40	1.45	-39.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)S1	REAL250004974606	0	34	0.0	-39.62	306.89	1.40	-38.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)S1	REAL250004974607	0	34	0.0	-66.00	300.67	0.83	-65.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)S1	REAL250004974608	0	32	0.0	-64.12	291.31	-0.39	-64.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)S1	REAL250004974610	0	34	0.0	-46.06	300.12	-0.02	-46.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)S1	REAL250004974611	1	34	0.0	-46.12	307.60	0.35	-45.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)S1	REAL250004974613	0	32	0.0	-63.68	291.29	-0.38	-64.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)S1	REAL250004974614	1	34	0.0	-47.08	304.04	0.13	-46.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974615	0	33	0.0	-57.86	297.28	0.57	-57.29
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974616	0	33	0.0	-43.14	294.03	0.56	-42.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)S1	REAL250004974617	0	31	0.0	-66.38	283.90	-0.81	-67.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])S1	REAL250004974618	0	33	0.0	-64.14	291.83	-0.69	-64.83
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974620	0	36	0.0	-67.73	322.89	1.47	-66.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)S1	REAL250004974621	1	29	0.0	-42.27	282.11	0.06	-42.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)S1	REAL250004974622	0	34	0.0	-45.16	296.16	0.87	-44.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])S1	REAL250004974624	0	32	0.0	-41.12	287.37	-2.57	-43.69
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974625	0	34	0.0	-42.69	308.20	-2.00	-44.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)S1	REAL250004974626	1	31	0.0	-49.41	283.72	-0.49	-49.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])S1	REAL250004974627	0	33	0.0	-69.36	296.82	-0.68	-70.04
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974628	0	30	0.0	-43.42	275.22	-0.16	-43.58
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CC1	REAL250004974629	0	31	0.0	-48.55	285.96	0.78	-47.77
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974630	1	36	0.0	-46.55	319.17	0.34	-46.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)S1	REAL250004974633	0	34	0.0	-68.80	300.84	-0.19	-68.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)S1	REAL250004974634	0	29	0.0	-66.37	275.36	-0.07	-66.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)S1	REAL250004974635	0	32	0.0	-65.02	290.55	0.85	-64.17
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974636	1	31	0.0	-46.08	289.40	-0.67	-46.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)S1	REAL250004974639	0	34	0.0	-59.34	299.25	0.75	-58.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])S1	REAL250004974640	0	31	0.0	-75.61	302.68	-0.62	-76.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)S1	REAL250004974641	0	34	0.0	-42.96	301.06	0.62	-42.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)S1	REAL250004974642	0	34	0.0	-42.87	305.24	0.41	-42.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)S1	REAL250004974643	1	36	0.0	-47.46	305.86	-0.02	-47.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])S1	REAL250004974644	0	34	0.0	-68.46	312.90	-1.80	-70.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])S1	REAL250004974645	0	34	0.0	-67.49	308.58	0.02	-67.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)S1	REAL250004974646	0	34	0.0	-71.38	305.30	-0.08	-71.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)S1	REAL250004974647	0	34	0.0	-55.67	299.94	-0.21	-55.88
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974648	0	36	0.0	-64.71	316.07	0.35	-64.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)S1	REAL250004974649	0	34	0.0	-64.75	306.55	0.25	-64.50
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974650	0	33	0.0	-54.63	301.57	0.73	-53.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)S1	REAL250004974652	1	32	0.0	-49.09	292.01	-0.20	-49.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])S1	REAL250004974653	0	30	0.0	-67.88	286.12	-1.16	-69.04
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974654	0	34	0.0	-54.19	314.37	1.29	-52.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])S1	REAL250004974656	0	34	0.0	-57.92	299.36	0.00	-57.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)S1	REAL250004974657	0	32	0.0	-69.02	296.80	-0.08	-69.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)S1	REAL250004974661	0	36	0.0	-43.86	310.41	0.18	-43.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)S1	REAL250004974662	0	36	0.0	-42.17	307.90	0.28	-41.89
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974664	0	33	0.0	-43.65	293.75	-0.33	-43.98
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974665	0	33	0.0	-43.96	293.76	-0.33	-44.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])S1	REAL250004974666	0	34	0.0	-52.56	301.26	-0.25	-52.81
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974669	1	33	0.0	-46.55	297.67	-0.44	-46.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])S1	REAL250004974670	0	33	0.0	-69.84	301.29	-0.63	-70.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)S1	REAL250004974671	0	34	0.0	-47.08	300.00	0.81	-46.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250004974672	0	28	0.0	-64.64	268.49	-1.24	-65.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)S1	REAL250004974673	0	34	0.0	-67.88	303.72	-0.26	-68.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)S1	REAL250004974674	0	32	0.0	-77.36	295.52	-0.05	-77.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)S1	REAL250004974675	0	32	0.0	-59.97	290.73	0.65	-59.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)S1	REAL250004974676	0	34	0.0	-58.54	301.69	0.70	-57.84
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974677	1	40	0.0	-47.09	332.26	1.67	-45.42
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974678	1	40	0.0	-46.98	331.95	1.69	-45.29
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974679	0	40	0.0	-42.95	333.35	1.82	-41.13
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974680	0	38	0.0	-41.00	318.63	2.45	-38.55
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974681	0	40	0.0	-43.24	333.35	1.82	-41.42
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C12CC(C1)C[NH2+]2	REAL250004974682	0	36	0.0	-47.75	308.92	1.85	-45.90
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974683	1	38	0.0	-46.27	328.57	1.50	-44.77
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974684	0	38	0.0	-57.06	314.56	1.97	-55.09
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974685	0	37	0.0	-68.69	311.42	0.83	-67.86
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004974686	0	35	0.0	-49.49	305.87	0.70	-48.79
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974687	0	37	0.0	-61.60	309.77	0.70	-60.90
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974688	0	36	0.0	-78.65	313.55	1.20	-77.45
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974689	0	38	0.0	-46.47	320.41	1.66	-44.81
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974690	0	38	0.0	-60.44	323.62	2.37	-58.07
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974691	0	38	0.0	-58.55	322.53	0.26	-58.29
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004974692	0	38	0.0	-61.24	324.37	1.47	-59.77
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974693	0	38	0.0	-71.26	323.78	1.38	-69.88
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974694	0	38	0.0	-40.10	314.37	1.43	-38.67
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974695	0	35	0.0	-58.39	302.64	0.82	-57.57
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004974696	0	36	0.0	-45.07	304.31	2.03	-43.04
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974697	0	36	0.0	-45.27	305.51	0.64	-44.63
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004974698	0	36	0.0	-42.88	303.00	2.00	-40.88
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCC[NH2+]1	REAL250004974699	0	35	0.0	-42.20	299.15	1.63	-40.57
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC[NH2+]CC1	REAL250004974700	0	38	0.0	-65.92	317.34	2.19	-63.73
[NH3+]CCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974701	0	34	0.0	-66.66	297.74	0.18	-66.48
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCC[NH2+]C1	REAL250004974702	0	38	0.0	-60.34	317.20	2.16	-58.18
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974704	1	37	0.0	-45.85	309.47	0.78	-45.07
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974705	1	40	0.0	-46.98	331.95	1.69	-45.29
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974706	0	37	0.0	-71.90	319.24	0.97	-70.93
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974708	1	34	0.0	-45.13	294.26	0.17	-44.96
C[NH2+]CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974710	0	31	0.0	-43.77	276.43	0.72	-43.05
[NH3+]C1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCCC1	REAL250004974712	1	38	0.0	-50.59	318.15	1.25	-49.34
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974713	0	40	0.0	-73.74	340.74	1.75	-71.99
C[NH2+]CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974715	0	34	0.0	-56.05	297.99	1.26	-54.79
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004974716	0	36	0.0	-42.99	308.43	2.25	-40.74
CC([NH3+])(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974717	1	38	0.0	-48.03	318.82	1.74	-46.29
CC([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974718	0	34	0.0	-43.81	293.40	0.25	-43.56
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974719	1	40	0.0	-46.69	331.20	1.53	-45.16
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004974720	0	35	0.0	-55.38	298.49	1.39	-53.99
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974721	0	35	0.0	-66.51	313.66	-2.75	-69.26
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974722	0	38	0.0	-42.14	329.79	3.12	-39.02
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974723	0	38	0.0	-52.55	329.66	2.83	-49.72
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974724	0	37	0.0	-40.29	315.28	2.08	-38.21
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974725	0	40	0.0	-52.66	336.84	2.65	-50.01
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974726	0	35	0.0	-40.21	308.10	2.28	-37.93
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1CCCC[NH2+]1	REAL250004974728	0	38	0.0	-40.92	317.32	2.44	-38.48
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974729	0	34	0.0	-42.58	293.32	1.22	-41.36
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974730	1	37	0.0	-45.53	310.37	1.11	-44.42
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004974731	0	35	0.0	-43.26	299.59	1.55	-41.71
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1CCCC[NH2+]1	REAL250004974732	0	38	0.0	-40.89	317.27	2.44	-38.45
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974734	1	37	0.0	-45.81	309.06	0.78	-45.03
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974735	1	40	0.0	-45.56	328.38	1.74	-43.82
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004974736	0	36	0.0	-70.33	311.35	2.22	-68.11
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974737	0	38	0.0	-40.99	318.63	2.45	-38.54
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1C[NH2+]CCO1	REAL250004974738	0	36	0.0	-63.04	309.40	1.00	-62.04
CC[NH2+]CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974739	0	34	0.0	-42.20	298.12	1.57	-40.63
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974740	0	35	0.0	-66.48	302.61	0.60	-65.88
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974741	1	37	0.0	-45.67	315.76	0.94	-44.73
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CSC[NH2+]1	REAL250004974742	1	33	0.0	-39.69	298.24	1.45	-38.24
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974744	0	34	0.0	-42.66	293.32	1.23	-41.43
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974745	1	40	0.0	-45.56	337.26	1.72	-43.84
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974746	0	34	0.0	-61.96	293.64	0.07	-61.89
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC[NH2+]C1	REAL250004974747	0	38	0.0	-56.71	317.87	1.91	-54.80
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974748	0	34	0.0	-43.83	293.40	0.25	-43.58
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974749	0	34	0.0	-44.11	293.40	0.25	-43.86
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974750	0	40	0.0	-41.44	326.00	1.65	-39.79
[NH3+]C1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004974751	1	35	0.0	-49.54	299.98	0.71	-48.83
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC[NH2+]1	REAL250004974753	0	38	0.0	-44.92	317.76	2.17	-42.75
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974755	0	35	0.0	-62.69	310.05	-0.13	-62.82
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974756	0	40	0.0	-63.06	332.20	1.39	-61.67
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974757	0	37	0.0	-64.96	315.72	0.92	-64.04
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974758	0	37	0.0	-41.80	308.67	0.88	-40.92
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1(F)CC[NH2+]C1	REAL250004974759	0	35	0.0	-56.19	304.61	1.43	-54.76
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974760	1	34	0.0	-45.19	294.26	0.17	-45.02
[NH3+]C(CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974761	0	38	0.0	-42.09	319.16	2.00	-40.09
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974763	0	40	0.0	-69.45	322.69	1.41	-68.04
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C[NH2+]C1	REAL250004974764	0	35	0.0	-55.09	301.00	1.12	-53.97
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974765	0	35	0.0	-62.06	308.67	-0.40	-62.46
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974766	0	33	0.0	-44.17	303.87	2.06	-42.11
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974767	0	40	0.0	-41.58	337.40	3.01	-38.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004974768	0	38	0.0	-47.16	315.87	2.44	-44.72
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974769	0	37	0.0	-40.87	315.00	2.06	-38.81
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974770	0	40	0.0	-40.46	336.50	2.83	-37.63
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974771	0	38	0.0	-38.87	326.74	2.78	-36.09
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974772	0	38	0.0	-64.93	318.75	2.22	-62.71
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1C[NH2+]CCO1	REAL250004974773	0	36	0.0	-63.07	309.39	1.00	-62.07
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004974774	0	38	0.0	-45.37	318.21	1.36	-44.01
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974775	1	38	0.0	-44.35	327.37	1.67	-42.68
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1C[NH2+]CCO1	REAL250004974776	0	36	0.0	-63.15	309.40	1.00	-62.15
[NH3+]C(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCC1	REAL250004974777	1	38	0.0	-48.63	316.48	1.55	-47.08
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974778	0	37	0.0	-56.92	315.38	1.95	-54.97
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974779	0	37	0.0	-42.22	312.17	1.95	-40.27
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974780	0	35	0.0	-66.49	302.62	0.60	-65.89
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974781	0	37	0.0	-63.12	309.93	0.70	-62.42
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974782	0	40	0.0	-66.65	340.99	2.85	-63.80
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1CSC[NH2+]1	REAL250004974783	1	33	0.0	-39.72	298.30	1.43	-38.29
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974784	0	38	0.0	-44.53	314.25	2.24	-42.29
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974786	0	36	0.0	-40.31	305.44	-1.17	-41.48
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974787	0	38	0.0	-41.83	326.30	-0.63	-42.46
[NH3+]C(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974788	1	35	0.0	-45.67	304.94	1.05	-44.62
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974789	0	37	0.0	-68.46	314.92	0.70	-67.76
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974790	0	34	0.0	-42.64	293.32	1.23	-41.41
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004974791	0	35	0.0	-48.14	304.05	2.16	-45.98
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974792	1	40	0.0	-45.62	337.26	1.72	-43.90
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974794	0	38	0.0	-69.47	319.69	1.19	-68.28
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004974795	0	33	0.0	-65.32	293.45	1.31	-64.01
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CCC[NH2+]C1	REAL250004974796	0	36	0.0	-64.24	308.64	2.23	-62.01
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1CCC[NH2+]C1	REAL250004974800	0	38	0.0	-58.32	317.34	2.13	-56.19
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974801	0	38	0.0	-42.38	323.34	1.79	-40.59
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974802	0	38	0.0	-42.05	323.33	1.79	-40.26
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974803	1	40	0.0	-46.78	323.64	1.34	-45.44
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974804	0	38	0.0	-67.55	331.00	-0.42	-67.97
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974805	0	38	0.0	-66.53	326.68	1.38	-65.15
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974806	0	38	0.0	-70.24	323.39	1.31	-68.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004974807	0	38	0.0	-53.04	318.57	1.13	-51.91
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974808	0	40	0.0	-63.85	334.17	1.73	-62.12
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004974809	0	38	0.0	-63.88	324.65	1.63	-62.25
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974810	0	37	0.0	-53.70	319.67	2.11	-51.59
[NH3+]C1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC=CC1	REAL250004974812	1	36	0.0	-48.99	310.21	1.18	-47.81
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974813	0	34	0.0	-66.79	304.21	0.22	-66.57
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974814	0	38	0.0	-53.26	332.47	2.67	-50.59
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974816	0	38	0.0	-61.31	320.51	1.14	-60.17
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C=CC3=CC=CC=C3)C[C@@H]12	REAL250004974817	0	36	0.0	-68.20	314.89	1.30	-66.90
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974821	0	40	0.0	-43.03	328.50	1.56	-41.47
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974822	0	40	0.0	-41.44	326.00	1.65	-39.79
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974824	0	37	0.0	-42.83	311.85	1.05	-41.78
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974825	0	37	0.0	-43.09	311.85	1.05	-42.04
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974826	0	38	0.0	-55.05	318.82	1.16	-53.89
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974829	1	37	0.0	-45.66	315.76	0.94	-44.72
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974830	0	38	0.0	-46.82	319.10	1.71	-45.11
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974831	0	32	0.0	-63.51	286.60	0.14	-63.37
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC([NH3+])C1	REAL250004974832	0	38	0.0	-66.72	321.82	1.12	-65.60
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C=CC3=CC=CC=C3)C[C@H]12	REAL250004974833	0	36	0.0	-76.05	313.62	1.33	-74.72
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1C=CC[NH2+]C1	REAL250004974834	0	36	0.0	-59.03	308.82	2.02	-57.01
CC1CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C[NH2+]1	REAL250004974835	0	38	0.0	-54.26	319.49	2.09	-52.17
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1	REAL250004974836	0	38	0.0	-41.74	316.44	0.50	-41.24
COC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1	REAL250004974837	0	36	0.0	-47.72	306.51	-0.05	-47.77
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974838	1	38	0.0	-46.59	326.15	-0.40	-46.99
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=C1	REAL250004974839	0	38	0.0	-56.70	316.92	0.13	-56.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250004974840	0	37	0.0	-68.69	309.00	-1.07	-69.76
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004974841	0	35	0.0	-49.78	303.45	-1.20	-50.98
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250004974842	0	37	0.0	-61.69	307.34	-1.21	-62.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1	REAL250004974843	0	36	0.0	-78.78	311.13	-0.70	-79.48
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=C1	REAL250004974844	0	38	0.0	-46.51	317.99	-0.23	-46.74
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)C1	REAL250004974845	0	38	0.0	-60.36	321.20	0.47	-59.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1	REAL250004974846	0	38	0.0	-61.61	321.94	-0.43	-62.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1	REAL250004974847	0	38	0.0	-71.47	321.31	-0.52	-71.99
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1	REAL250004974848	0	38	0.0	-40.02	311.95	-0.48	-40.50
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004974849	0	35	0.0	-58.34	300.22	-1.07	-59.41
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1	REAL250004974850	0	36	0.0	-45.22	301.92	0.16	-45.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1	REAL250004974851	0	36	0.0	-44.87	300.57	-0.00	-44.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004974852	0	35	0.0	-42.49	296.00	-0.30	-42.79
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1	REAL250004974853	0	38	0.0	-65.92	314.91	0.28	-65.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004974854	0	34	0.0	-66.68	295.32	-1.72	-68.40
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1	REAL250004974855	0	38	0.0	-60.28	314.80	0.26	-60.02
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004974856	1	31	0.0	-46.92	273.38	-2.54	-49.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250004974857	1	37	0.0	-45.63	307.95	-0.80	-46.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004974858	0	37	0.0	-71.98	316.82	-0.93	-72.91
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974859	1	34	0.0	-45.27	291.86	-1.73	-47.00
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974861	0	31	0.0	-43.88	274.01	-1.18	-45.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1	REAL250004974862	1	38	0.0	-50.62	315.72	-0.65	-51.27
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974864	0	34	0.0	-56.11	295.56	-0.64	-56.75
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1	REAL250004974865	0	36	0.0	-43.08	306.07	0.35	-42.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=C1	REAL250004974866	1	38	0.0	-48.12	316.39	-0.16	-48.28
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004974867	0	34	0.0	-44.23	290.97	-1.65	-45.88
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004974868	0	35	0.0	-55.46	296.02	-0.49	-55.95
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1	REAL250004974869	0	38	0.0	-42.30	327.37	1.23	-41.07
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1	REAL250004974870	0	38	0.0	-52.72	327.23	0.93	-51.79
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250004974871	0	37	0.0	-40.39	312.86	0.18	-40.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004974872	0	35	0.0	-40.36	305.68	0.38	-39.98
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004974873	1	31	0.0	-46.64	273.02	-2.47	-49.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1	REAL250004974874	0	38	0.0	-41.25	315.37	0.46	-40.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974875	0	34	0.0	-42.77	290.89	-0.68	-43.45
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250004974876	1	37	0.0	-45.92	307.05	-1.12	-47.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004974877	0	35	0.0	-42.48	296.00	-0.30	-42.78
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1	REAL250004974878	0	38	0.0	-41.40	315.38	0.46	-40.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004974879	1	31	0.0	-46.68	273.00	-2.48	-49.16
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250004974880	1	37	0.0	-46.10	306.64	-1.13	-47.23
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1	REAL250004974881	0	36	0.0	-70.79	308.81	0.33	-70.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1	REAL250004974882	0	38	0.0	-40.74	316.44	0.60	-40.14
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974883	0	34	0.0	-42.36	295.69	-0.33	-42.69
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004974884	0	35	0.0	-66.73	300.15	-1.30	-68.03
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974885	1	37	0.0	-45.77	313.34	-0.96	-46.73
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974886	0	34	0.0	-42.79	290.89	-0.67	-43.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004974887	0	34	0.0	-62.05	291.21	-1.83	-63.88
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=C1	REAL250004974888	0	38	0.0	-56.61	315.47	0.00	-56.61
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004974889	0	34	0.0	-44.22	290.97	-1.65	-45.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004974890	0	34	0.0	-44.03	290.98	-1.65	-45.68
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004974891	1	35	0.0	-49.60	297.58	-1.18	-50.78
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=C1	REAL250004974892	0	38	0.0	-44.87	315.32	0.27	-44.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1	REAL250004974893	0	35	0.0	-62.63	307.62	-2.03	-64.66
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250004974894	0	37	0.0	-64.98	313.29	-0.98	-65.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004974895	0	37	0.0	-42.11	306.18	-1.03	-43.14
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974896	1	34	0.0	-45.27	291.84	-1.73	-47.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1	REAL250004974897	0	38	0.0	-42.02	316.72	0.10	-41.92
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004974899	0	35	0.0	-50.33	299.16	-0.81	-51.14
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=C1	REAL250004974900	0	35	0.0	-62.19	306.22	-2.30	-64.49
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974901	0	33	0.0	-44.21	301.44	0.16	-44.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)CCC1	REAL250004974902	0	38	0.0	-47.20	313.47	0.54	-46.66
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974903	0	37	0.0	-40.98	312.57	0.16	-40.82
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=C1	REAL250004974904	0	38	0.0	-38.99	324.32	0.88	-38.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1	REAL250004974905	0	38	0.0	-64.95	316.34	0.32	-64.63
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1	REAL250004974906	0	38	0.0	-45.80	315.79	-0.54	-46.34
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1	REAL250004974907	1	38	0.0	-44.36	324.95	-0.23	-44.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1	REAL250004974908	1	38	0.0	-48.44	313.57	-0.29	-48.73
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974909	0	37	0.0	-56.97	312.96	0.05	-56.92
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974910	0	37	0.0	-43.85	307.15	0.02	-43.83
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004974911	0	35	0.0	-65.20	299.62	-1.33	-66.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004974912	0	37	0.0	-63.19	307.50	-1.21	-64.40
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=C1	REAL250004974913	0	38	0.0	-44.48	312.03	0.33	-44.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004974914	1	35	0.0	-45.87	302.53	-0.85	-46.72
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250004974915	0	37	0.0	-68.44	312.50	-1.20	-69.64
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974916	0	34	0.0	-42.76	290.92	-0.68	-43.44
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)CC1	REAL250004974917	0	35	0.0	-48.12	301.64	0.26	-47.86
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004974919	0	38	0.0	-69.57	317.27	-0.71	-70.28
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004974920	0	33	0.0	-65.40	291.03	-0.59	-65.99
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1	REAL250004974921	0	36	0.0	-64.43	306.23	0.33	-64.10
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974922	1	35	0.0	-45.31	305.07	-1.19	-46.50
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1	REAL250004974925	0	38	0.0	-58.35	314.94	0.24	-58.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1	REAL250004974926	0	38	0.0	-42.24	320.92	-0.11	-42.35
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1	REAL250004974927	0	38	0.0	-42.48	320.91	-0.11	-42.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=C1	REAL250004974928	0	38	0.0	-66.63	324.26	-0.50	-67.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1	REAL250004974929	0	38	0.0	-69.98	320.96	-0.59	-70.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1	REAL250004974930	0	38	0.0	-53.80	316.17	-0.77	-54.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1	REAL250004974931	0	38	0.0	-64.04	322.23	-0.27	-64.31
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974932	0	37	0.0	-53.81	317.25	0.21	-53.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1	REAL250004974933	1	36	0.0	-49.08	307.81	-0.72	-49.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1	REAL250004974934	0	34	0.0	-66.67	301.79	-1.68	-68.35
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974935	0	38	0.0	-53.40	330.04	0.77	-52.63
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1	REAL250004974937	0	38	0.0	-62.29	318.05	-0.76	-63.05
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1	REAL250004974938	0	36	0.0	-68.66	312.43	-0.60	-69.26
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974943	0	37	0.0	-43.26	309.43	-0.85	-44.11
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974944	0	37	0.0	-43.06	309.43	-0.85	-43.91
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250004974945	0	38	0.0	-52.12	316.92	-0.75	-52.87
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974947	1	37	0.0	-45.63	313.34	-0.96	-46.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=C1	REAL250004974948	0	38	0.0	-44.93	313.72	-0.12	-45.05
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004974949	0	32	0.0	-63.67	284.17	-1.76	-65.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=C1	REAL250004974950	0	38	0.0	-66.59	319.42	-0.78	-67.37
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1	REAL250004974951	0	36	0.0	-76.10	311.19	-0.58	-76.68
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1	REAL250004974952	0	36	0.0	-59.05	306.44	0.11	-58.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=C1	REAL250004974953	0	38	0.0	-54.64	317.07	0.21	-54.43
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1C	REAL250004974954	0	42	0.0	-66.60	329.35	1.69	-64.91
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1C	REAL250004974955	1	39	0.0	-46.05	307.41	0.87	-45.18
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974956	1	42	0.0	-45.00	326.99	1.78	-43.22
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974958	0	39	0.0	-42.99	308.03	2.23	-40.76
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974960	0	42	0.0	-55.78	329.59	2.77	-53.01
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1C	REAL250004974961	0	42	0.0	-43.52	325.00	1.76	-41.76
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1C	REAL250004974962	1	39	0.0	-46.41	308.15	1.04	-45.37
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974963	0	42	0.0	-42.53	326.05	2.84	-39.69
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1C	REAL250004974964	1	39	0.0	-46.33	308.17	1.03	-45.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974965	0	42	0.0	-41.54	329.72	3.08	-38.46
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974966	0	42	0.0	-41.98	324.92	2.74	-39.24
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1C	REAL250004974967	0	42	0.0	-61.60	325.25	1.58	-60.02
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1C	REAL250004974968	0	42	0.0	-43.95	326.13	1.86	-42.09
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1C	REAL250004974969	0	42	0.0	-43.65	325.58	1.82	-41.83
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974970	1	42	0.0	-45.08	326.99	1.78	-43.30
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974971	0	42	0.0	-42.53	326.05	2.85	-39.68
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1C	REAL250004974972	0	40	0.0	-63.52	318.77	1.71	-61.81
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974973	1	30	0.0	-48.20	269.64	-0.13	-48.33
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974975	0	30	0.0	-44.68	270.42	1.23	-43.45
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974976	1	30	0.0	-47.74	267.74	-0.11	-47.85
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974977	1	30	0.0	-47.60	269.77	-0.11	-47.71
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974978	1	36	0.0	-50.43	305.88	0.53	-49.90
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974979	1	36	0.0	-49.74	305.54	0.56	-49.18
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974980	0	36	0.0	-45.96	306.92	0.68	-45.28
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974981	0	34	0.0	-44.55	292.45	1.25	-43.30
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974982	0	36	0.0	-46.77	306.92	0.68	-46.09
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)[C@H]2C[C@H]21	REAL250004974983	0	35	0.0	-75.80	303.30	0.77	-75.03
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C12CCC1CC[NH2+]2	REAL250004974984	0	35	0.0	-49.15	296.22	1.65	-47.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C12CC(C1)C[NH2+]2	REAL250004974986	0	32	0.0	-50.49	282.52	0.72	-49.77
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C12CCC(C[NH2+]1)C2	REAL250004974987	0	35	0.0	-47.93	297.16	1.38	-46.55
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974988	1	34	0.0	-49.76	302.14	0.36	-49.40
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974989	0	34	0.0	-60.37	288.08	0.87	-59.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CCC[NH2+]CC1	REAL250004974990	0	35	0.0	-76.36	297.10	1.87	-74.49
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974991	0	33	0.0	-72.96	285.00	-0.30	-73.26
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004974992	0	31	0.0	-52.56	279.45	-0.44	-53.00
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974993	0	33	0.0	-65.61	279.70	-0.53	-66.14
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004974994	0	32	0.0	-83.24	287.13	0.07	-83.17
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974995	0	34	0.0	-49.69	294.10	0.54	-49.15
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974996	1	34	0.0	-54.56	310.18	0.32	-54.24
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004974997	0	34	0.0	-64.92	297.21	1.23	-63.69
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=CO1	REAL250004974998	0	31	0.0	-82.04	292.07	-0.58	-82.62
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975000	0	34	0.0	-74.02	297.50	-0.93	-74.95
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004975001	0	34	0.0	-64.95	298.51	0.33	-64.62
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3F)(C1)C2	REAL250004975002	0	35	0.0	-87.46	308.27	0.78	-86.68
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975003	0	34	0.0	-75.47	297.38	0.24	-75.23
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975004	0	34	0.0	-43.59	287.97	0.28	-43.31
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975005	0	31	0.0	-62.40	276.22	-0.31	-62.71
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004975006	0	32	0.0	-48.73	278.03	0.91	-47.82
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975007	0	32	0.0	-48.65	279.10	-0.49	-49.14
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)N=CO1	REAL250004975008	1	30	0.0	-62.22	282.69	-4.10	-66.32
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004975009	0	32	0.0	-45.48	274.87	1.00	-44.48
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004975010	0	35	0.0	-38.01	288.44	2.28	-35.73
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004975011	0	35	0.0	-63.36	291.00	1.19	-62.17
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@]12C[C@H]1CCC[NH2+]2	REAL250004975012	0	35	0.0	-48.84	297.80	1.84	-47.00
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CCC[NH2+]1	REAL250004975013	0	31	0.0	-45.52	271.97	0.47	-45.05
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CC[NH2+]CC1	REAL250004975014	0	34	0.0	-70.30	290.92	1.05	-69.25
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975017	0	30	0.0	-70.77	271.31	-0.95	-71.72
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CCC[NH2+]C1	REAL250004975018	0	34	0.0	-63.44	290.78	1.03	-62.41
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975019	1	33	0.0	-48.35	283.94	-0.04	-48.39
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975020	1	36	0.0	-47.97	306.48	0.29	-47.68
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975021	0	33	0.0	-76.33	292.81	-0.16	-76.49
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975023	1	30	0.0	-48.10	267.85	-0.96	-49.06
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCCC1	REAL250004975026	1	34	0.0	-52.60	291.74	0.12	-52.48
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975027	0	36	0.0	-78.47	314.31	0.62	-77.85
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975029	0	30	0.0	-59.78	271.56	0.13	-59.65
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004975030	0	32	0.0	-42.83	281.28	1.17	-41.66
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975031	1	34	0.0	-49.72	293.86	0.59	-49.13
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975032	0	30	0.0	-46.74	266.97	-0.89	-47.63
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975033	1	36	0.0	-49.45	304.50	0.36	-49.09
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CC[NH2+]C1	REAL250004975034	0	31	0.0	-59.38	272.02	0.28	-59.10
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975035	0	31	0.0	-70.67	287.23	-3.88	-74.55
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975036	0	34	0.0	-45.11	303.41	1.99	-43.12
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975037	0	34	0.0	-56.28	303.27	1.70	-54.58
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975038	0	33	0.0	-43.30	288.85	0.95	-42.35
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975039	0	36	0.0	-56.35	310.41	1.51	-54.84
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975040	0	31	0.0	-43.30	281.67	1.14	-42.16
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1CCCC[NH2+]1	REAL250004975041	0	34	0.0	-44.34	290.90	1.30	-43.04
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975042	0	30	0.0	-45.73	266.93	0.08	-45.65
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975043	1	33	0.0	-49.49	283.03	-0.35	-49.84
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1CCC[NH2+]1	REAL250004975044	0	31	0.0	-46.34	273.20	0.41	-45.93
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1CCCC[NH2+]1	REAL250004975045	0	34	0.0	-44.02	290.90	1.30	-42.72
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975046	1	33	0.0	-48.32	283.91	-0.03	-48.35
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975047	1	36	0.0	-48.50	301.97	0.61	-47.89
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004975048	0	32	0.0	-74.97	284.95	1.08	-73.89
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975049	0	34	0.0	-44.10	292.22	1.31	-42.79
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1C[NH2+]CCO1	REAL250004975050	0	32	0.0	-67.06	282.99	-0.14	-67.20
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975051	0	30	0.0	-45.27	271.68	0.43	-44.84
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975052	0	31	0.0	-70.22	276.16	-0.54	-70.76
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975053	1	33	0.0	-48.59	289.33	-0.20	-48.79
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CSC[NH2+]1	REAL250004975054	1	29	0.0	-43.65	273.97	0.31	-43.34
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975055	1	34	0.0	-51.39	301.50	-1.90	-53.29
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975056	0	30	0.0	-45.81	266.89	0.08	-45.73
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975057	1	36	0.0	-48.44	310.83	0.58	-47.86
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975058	0	30	0.0	-65.81	267.21	-1.06	-66.87
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC[NH2+]C1	REAL250004975059	0	34	0.0	-60.66	291.46	0.77	-59.89
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975060	0	30	0.0	-46.75	266.97	-0.89	-47.64
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975061	0	30	0.0	-47.51	266.97	-0.89	-48.40
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975062	0	36	0.0	-46.64	302.07	0.43	-46.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004975064	1	31	0.0	-51.62	273.57	-0.42	-52.04
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC[NH2+]1	REAL250004975066	0	34	0.0	-47.95	291.34	1.03	-46.92
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975068	0	31	0.0	-67.01	283.62	-1.27	-68.28
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975069	0	36	0.0	-66.66	305.68	0.22	-66.44
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975070	0	33	0.0	-68.64	289.29	-0.22	-68.86
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975071	0	33	0.0	-45.69	282.17	-0.27	-45.96
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)O1	REAL250004975072	0	31	0.0	-84.74	291.78	-0.57	-85.31
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C12CCC(CC1)[NH2+]2	REAL250004975073	0	35	0.0	-48.43	297.55	1.23	-47.20
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1(F)CC[NH2+]C1	REAL250004975074	0	31	0.0	-60.28	278.15	0.30	-59.98
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975075	1	30	0.0	-48.58	267.87	-0.96	-49.54
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975076	0	34	0.0	-45.60	292.72	0.86	-44.74
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1C[NH2+]CC12CC2	REAL250004975078	0	35	0.0	-64.26	302.87	1.41	-62.85
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975080	0	36	0.0	-73.70	296.26	0.27	-73.43
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CC12CC[NH2+]C2	REAL250004975081	0	35	0.0	-70.95	302.02	1.72	-69.23
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C[NH2+]C1	REAL250004975082	0	31	0.0	-58.97	274.57	-0.01	-58.98
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975083	0	31	0.0	-65.93	282.16	-1.54	-67.47
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975084	0	29	0.0	-46.81	277.43	0.93	-45.88
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975087	0	36	0.0	-44.48	310.97	1.87	-42.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004975088	0	34	0.0	-49.54	289.46	1.30	-48.24
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975089	0	33	0.0	-44.11	288.57	0.92	-43.19
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975090	0	36	0.0	-43.70	310.07	1.68	-42.02
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975091	0	34	0.0	-42.07	300.31	1.64	-40.43
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975092	0	34	0.0	-69.25	292.35	1.08	-68.17
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1C[NH2+]CCO1	REAL250004975093	0	32	0.0	-67.06	282.97	-0.14	-67.20
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004975095	0	34	0.0	-48.24	291.80	0.23	-48.01
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975096	1	34	0.0	-47.79	300.94	0.54	-47.25
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1C[NH2+]CCO1	REAL250004975098	0	32	0.0	-66.20	282.97	-0.14	-66.34
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CCC1	REAL250004975099	1	34	0.0	-50.08	295.72	0.37	-49.71
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975100	0	33	0.0	-60.86	288.95	0.81	-60.05
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975101	0	33	0.0	-44.66	284.13	0.89	-43.77
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975102	0	31	0.0	-69.78	275.58	-0.57	-70.35
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975103	0	33	0.0	-67.01	283.50	-0.44	-67.45
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975105	0	36	0.0	-71.24	314.55	1.71	-69.53
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1CSC[NH2+]1	REAL250004975106	1	29	0.0	-44.37	273.79	0.31	-44.06
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975107	0	34	0.0	-48.01	287.82	1.10	-46.91
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975109	0	32	0.0	-43.69	279.04	-2.30	-45.99
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975110	0	34	0.0	-45.31	299.87	-1.76	-47.07
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1C2CCC[NH2+]C21	REAL250004975111	0	35	0.0	-63.01	299.65	1.79	-61.22
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975112	1	31	0.0	-49.13	278.52	-0.07	-49.20
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975113	0	33	0.0	-72.74	288.49	-0.44	-73.18
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975114	0	30	0.0	-45.82	266.91	0.09	-45.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004975115	0	31	0.0	-50.89	277.64	1.02	-49.87
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975116	1	36	0.0	-49.04	310.87	0.58	-48.46
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975119	0	34	0.0	-73.68	293.29	0.07	-73.61
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC[NH2+]C1	REAL250004975120	0	29	0.0	-69.14	267.04	0.15	-68.99
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CCC[NH2+]C1	REAL250004975121	0	32	0.0	-67.96	282.26	1.09	-66.87
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975122	1	31	0.0	-45.82	282.14	-0.44	-46.26
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1CCC[NH2+]C1	REAL250004975125	0	34	0.0	-64.18	290.79	1.03	-63.15
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=CO1	REAL250004975126	0	31	0.0	-57.86	288.16	-0.64	-58.50
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975127	0	31	0.0	-79.18	294.35	-0.37	-79.55
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975128	0	34	0.0	-45.58	292.73	0.86	-44.72
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975129	0	34	0.0	-45.03	296.90	0.65	-44.38
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)OC=C1	REAL250004975130	0	31	0.0	-55.39	286.53	-0.69	-56.08
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975131	1	36	0.0	-48.94	297.22	0.20	-48.74
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975132	0	34	0.0	-71.83	304.57	-1.56	-73.39
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1[NH2+]CCC12CC2	REAL250004975133	0	35	0.0	-47.11	300.80	1.88	-45.23
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975135	0	34	0.0	-70.57	300.25	0.25	-70.32
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975136	0	34	0.0	-75.08	296.98	0.17	-74.91
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004975137	0	34	0.0	-54.69	292.16	-0.01	-54.70
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975138	0	36	0.0	-67.47	307.74	0.59	-66.88
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004975139	0	34	0.0	-67.64	298.22	0.49	-67.15
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975140	0	33	0.0	-57.37	293.24	0.98	-56.39
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC=CC1	REAL250004975142	1	32	0.0	-50.89	283.77	0.05	-50.84
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975143	0	30	0.0	-70.33	277.79	-0.91	-71.24
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975145	0	34	0.0	-56.98	306.04	1.54	-55.44
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=NO1	REAL250004975147	1	30	0.0	-88.56	286.28	-1.34	-89.90
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975148	0	34	0.0	-60.67	291.04	0.25	-60.42
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3F)C[C@@H]12	REAL250004975149	0	32	0.0	-71.78	288.48	0.16	-71.62
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C1	REAL250004975152	0	31	0.0	-73.43	290.50	-2.46	-75.89
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=NN1	REAL250004975152	1	31	0.0	-90.87	290.43	-2.45	-93.32
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975154	0	36	0.0	-45.22	299.16	0.54	-44.68
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975155	0	36	0.0	-45.67	302.07	0.42	-45.25
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3F)(C1)[NH2+]C2	REAL250004975156	0	35	0.0	-49.79	304.28	1.22	-48.57
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C[NH2+]C2	REAL250004975158	0	35	0.0	-69.90	301.44	1.57	-68.33
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975159	0	33	0.0	-45.78	285.42	-0.09	-45.87
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975160	0	33	0.0	-46.68	285.42	-0.09	-46.77
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975161	0	34	0.0	-54.91	292.88	0.03	-54.88
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975164	1	33	0.0	-49.11	289.33	-0.20	-49.31
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975165	0	33	0.0	-74.22	293.66	-0.41	-74.63
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975166	0	34	0.0	-47.64	292.29	0.37	-47.27
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975167	0	28	0.0	-67.40	260.19	-0.99	-68.39
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975168	0	35	0.0	-62.65	298.83	0.38	-62.27
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004975169	0	35	0.0	-76.28	297.97	1.41	-74.87
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC[NH2+]CCC1	REAL250004975170	0	35	0.0	-73.80	297.03	1.73	-72.07
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC([NH3+])C1	REAL250004975171	0	34	0.0	-71.33	295.38	-0.01	-71.34
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975172	0	35	0.0	-75.43	307.26	0.89	-74.54
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC=CC1	REAL250004975173	0	35	0.0	-52.42	298.19	1.37	-51.05
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CC[NH2+]C12CC2	REAL250004975174	0	35	0.0	-60.08	302.76	1.45	-58.63
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3F)C[C@H]12	REAL250004975175	0	32	0.0	-80.83	287.18	0.19	-80.64
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1C=CC[NH2+]C1	REAL250004975176	0	32	0.0	-62.97	282.41	0.89	-62.08
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004975177	0	35	0.0	-44.96	294.90	1.53	-43.43
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C[NH2+]1	REAL250004975178	0	34	0.0	-61.33	293.34	0.95	-60.38
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975179	1	27	0.0	-46.94	267.53	-0.52	-47.46
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975181	0	27	0.0	-44.13	268.15	0.83	-43.30
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975182	1	27	0.0	-46.68	267.12	-0.45	-47.13
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975183	1	27	0.0	-46.70	267.13	-0.44	-47.14
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975184	0	40	0.0	-70.89	325.03	1.55	-69.34
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004975185	0	38	0.0	-51.35	319.49	1.41	-49.94
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975186	0	40	0.0	-43.92	320.04	1.58	-42.34
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975187	0	38	0.0	-60.31	316.27	1.54	-58.77
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CCC[NH2+]1	REAL250004975188	0	38	0.0	-43.82	312.05	2.31	-41.51
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975189	0	37	0.0	-68.81	311.35	0.89	-67.92
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975190	1	34	0.0	-47.95	289.06	0.14	-47.81
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975191	1	40	0.0	-46.88	323.98	1.82	-45.06
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975192	0	40	0.0	-74.22	332.85	1.68	-72.54
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975193	1	37	0.0	-46.68	307.88	0.88	-45.80
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975195	0	34	0.0	-45.16	290.08	1.43	-43.73
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975197	0	37	0.0	-57.89	311.60	1.98	-55.91
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975198	0	37	0.0	-45.46	307.00	0.96	-44.50
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CC[NH2+]C1	REAL250004975199	0	38	0.0	-60.25	313.07	2.09	-58.16
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975200	0	40	0.0	-41.68	328.89	2.80	-38.88
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975201	0	38	0.0	-41.60	321.75	2.99	-38.61
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975202	1	34	0.0	-47.97	289.03	0.14	-47.83
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975203	0	37	0.0	-44.08	306.92	1.94	-42.14
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975204	1	40	0.0	-46.98	323.97	1.82	-45.16
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)[C@@H]1CCC[NH2+]1	REAL250004975205	0	38	0.0	-44.79	313.21	2.26	-42.53
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975206	1	34	0.0	-48.05	289.04	0.14	-47.91
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975207	1	40	0.0	-47.46	322.68	1.49	-45.97
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975208	0	37	0.0	-43.68	311.72	2.28	-41.40
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)C1	REAL250004975209	0	38	0.0	-68.64	316.20	1.31	-67.33
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975210	1	40	0.0	-47.09	329.36	1.65	-45.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975211	0	37	0.0	-44.14	306.93	1.93	-42.21
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975212	0	37	0.0	-63.84	307.25	0.79	-63.05
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975213	0	37	0.0	-45.44	307.04	0.96	-44.48
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975214	0	37	0.0	-45.64	307.01	0.96	-44.68
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CCC1	REAL250004975215	1	38	0.0	-50.51	313.55	1.46	-49.05
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975216	0	38	0.0	-64.67	323.69	0.58	-64.09
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975217	0	40	0.0	-67.01	329.36	1.63	-65.38
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975218	0	40	0.0	-43.28	322.28	1.59	-41.69
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975219	1	37	0.0	-46.63	307.87	0.88	-45.75
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)C[NH2+]C1	REAL250004975221	0	38	0.0	-56.94	314.61	1.83	-55.11
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975222	0	38	0.0	-63.70	322.29	0.31	-63.39
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975223	0	36	0.0	-45.56	317.47	2.78	-42.78
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975224	0	40	0.0	-42.34	328.61	2.77	-39.57
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975225	0	40	0.0	-58.80	328.99	2.66	-56.14
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975226	0	40	0.0	-43.12	324.16	2.74	-40.38
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)C1	REAL250004975227	0	38	0.0	-67.33	315.60	1.28	-66.05
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975228	0	40	0.0	-65.07	323.54	1.41	-63.66
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CC1	REAL250004975229	1	38	0.0	-49.97	315.45	1.60	-48.37
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975230	0	40	0.0	-70.60	328.52	1.41	-69.19
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975231	0	37	0.0	-44.13	306.94	1.94	-42.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004975232	0	38	0.0	-49.59	319.83	2.42	-47.17
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1=CC[NH2+]C1	REAL250004975233	0	36	0.0	-67.17	307.10	2.02	-65.15
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975234	1	38	0.0	-44.24	322.18	1.40	-42.84
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975237	0	40	0.0	-55.54	333.28	2.83	-52.71
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975243	0	40	0.0	-44.52	325.46	1.76	-42.76
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975244	0	40	0.0	-44.64	325.49	1.76	-42.88
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975246	1	40	0.0	-47.02	329.38	1.65	-45.37
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975247	0	35	0.0	-65.49	300.21	0.85	-64.64
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975248	0	40	0.0	-68.57	328.55	1.48	-67.09
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975249	1	37	0.0	-47.97	306.61	0.66	-47.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975250	1	40	0.0	-46.45	325.09	1.47	-44.98
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975252	0	37	0.0	-44.98	307.24	2.01	-42.97
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975254	0	40	0.0	-57.66	328.79	2.56	-55.10
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975255	0	40	0.0	-45.38	324.20	1.54	-43.84
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975256	1	37	0.0	-47.97	306.61	0.66	-47.31
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975257	0	40	0.0	-43.91	324.12	2.52	-41.39
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975258	1	37	0.0	-48.03	306.61	0.66	-47.37
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975259	0	40	0.0	-43.43	328.92	2.86	-40.57
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975260	0	40	0.0	-43.89	324.13	2.52	-41.37
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975261	0	40	0.0	-63.70	324.44	1.37	-62.33
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975262	0	40	0.0	-45.41	324.23	1.54	-43.87
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975263	0	40	0.0	-45.31	324.20	1.54	-43.77
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975264	1	40	0.0	-46.36	325.06	1.47	-44.89
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975265	0	40	0.0	-43.91	324.14	2.52	-41.39
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975268	0	38	0.0	-65.35	317.40	1.44	-63.91
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975269	0	33	0.0	-63.19	292.22	-0.24	-63.43
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004975270	0	31	0.0	-45.72	286.66	-0.38	-46.10
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975271	0	33	0.0	-39.41	287.82	-0.23	-39.64
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975272	0	31	0.0	-53.31	283.42	-0.25	-53.56
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CCC[NH2+]1	REAL250004975273	0	31	0.0	-38.34	279.22	0.52	-37.82
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975274	0	30	0.0	-61.45	278.53	-0.90	-62.35
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975275	1	27	0.0	-42.92	256.22	-1.65	-44.57
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975276	1	33	0.0	-41.70	290.26	-0.29	-41.99
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975277	0	33	0.0	-66.28	300.03	-0.10	-66.38
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975278	1	30	0.0	-41.77	275.05	-0.91	-42.68
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975280	0	27	0.0	-40.23	257.23	-0.36	-40.59
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975282	0	30	0.0	-51.48	278.79	0.19	-51.29
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975283	0	30	0.0	-40.47	274.19	-0.83	-41.30
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CC[NH2+]C1	REAL250004975284	0	31	0.0	-53.57	280.25	0.30	-53.27
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975285	0	33	0.0	-36.64	296.08	1.01	-35.63
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975286	0	31	0.0	-36.60	288.89	1.20	-35.40
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975287	1	27	0.0	-42.84	256.60	-1.72	-44.56
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975288	0	30	0.0	-38.85	274.11	0.15	-38.70
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975289	1	33	0.0	-41.73	290.26	-0.29	-42.02
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)[C@@H]1CCC[NH2+]1	REAL250004975290	0	31	0.0	-39.12	280.40	0.46	-38.66
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975291	1	27	0.0	-43.32	256.60	-1.72	-45.04
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975292	1	33	0.0	-42.43	289.86	-0.30	-42.73
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975293	0	30	0.0	-38.59	278.90	0.49	-38.10
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)C1	REAL250004975294	0	31	0.0	-60.81	283.40	-0.48	-61.29
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975295	1	33	0.0	-42.31	296.56	-0.14	-42.45
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975296	0	30	0.0	-38.85	274.11	0.14	-38.71
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975297	0	30	0.0	-57.31	274.42	-1.00	-58.31
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975298	0	30	0.0	-39.73	274.20	-0.83	-40.56
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975299	0	30	0.0	-39.72	274.19	-0.83	-40.55
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CCC1	REAL250004975300	1	31	0.0	-45.42	280.78	-0.36	-45.78
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975301	0	31	0.0	-57.45	290.85	-1.21	-58.66
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975302	0	33	0.0	-60.42	296.52	-0.16	-60.58
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975303	0	33	0.0	-37.74	289.40	-0.21	-37.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975304	1	30	0.0	-41.28	275.05	-0.91	-42.19
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)C[NH2+]C1	REAL250004975306	0	31	0.0	-51.04	281.80	0.04	-51.00
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975307	0	31	0.0	-57.26	289.46	-1.48	-58.74
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975308	0	29	0.0	-40.50	284.65	0.99	-39.51
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975309	0	33	0.0	-37.10	295.80	0.99	-36.11
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975310	0	33	0.0	-52.09	296.19	0.87	-51.22
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975311	0	33	0.0	-38.60	292.97	0.88	-37.72
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)C1	REAL250004975312	0	31	0.0	-60.68	282.77	-0.51	-61.19
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975313	0	33	0.0	-58.16	290.72	-0.38	-58.54
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CC1	REAL250004975314	1	31	0.0	-44.81	282.94	-0.17	-44.98
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975315	0	33	0.0	-62.94	295.72	-0.38	-63.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975316	0	30	0.0	-38.77	274.10	0.15	-38.62
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004975317	0	31	0.0	-44.58	287.01	0.63	-43.95
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1=CC[NH2+]C1	REAL250004975318	0	29	0.0	-60.54	274.24	0.23	-60.31
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975319	1	31	0.0	-41.32	288.29	-0.37	-41.69
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975322	0	33	0.0	-49.33	300.47	1.04	-48.29
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975323	0	30	0.0	-62.48	285.01	-0.86	-63.34
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975329	0	33	0.0	-39.61	292.64	-0.03	-39.64
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975330	0	33	0.0	-38.81	292.64	-0.03	-38.84
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975332	1	33	0.0	-41.71	296.55	-0.14	-41.85
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975333	0	28	0.0	-58.63	267.39	-0.94	-59.57
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004975334	0	38	0.0	-49.20	313.65	-0.28	-49.48
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004975335	0	39	0.0	-69.77	317.13	-1.27	-71.04
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004975336	0	37	0.0	-50.70	310.66	-1.45	-52.15
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004975337	0	39	0.0	-62.70	311.84	-1.50	-64.20
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004975338	0	38	0.0	-79.48	319.27	-0.89	-80.37
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004975339	0	37	0.0	-59.67	307.42	-1.32	-60.99
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004975340	0	38	0.0	-45.84	309.92	-0.06	-45.90
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004975341	0	38	0.0	-43.60	308.63	-0.09	-43.69
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004975342	0	37	0.0	-43.84	304.12	-0.50	-44.34
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004975343	0	36	0.0	-67.84	303.45	-1.92	-69.76
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004975344	1	33	0.0	-48.00	281.13	-2.68	-50.68
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004975345	1	39	0.0	-47.23	316.08	-1.00	-48.23
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004975346	0	39	0.0	-72.95	324.95	-1.13	-74.08
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975347	1	36	0.0	-46.57	299.07	-1.98	-48.55
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975349	0	33	0.0	-45.23	282.14	-1.39	-46.62
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975351	0	36	0.0	-57.36	303.69	-0.84	-58.20
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004975352	0	38	0.0	-41.17	312.50	0.15	-41.02
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004975353	0	36	0.0	-45.16	299.10	-1.86	-47.02
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004975354	0	37	0.0	-59.68	304.25	-0.77	-60.45
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004975355	0	39	0.0	-41.86	320.99	-0.02	-41.88
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004975356	0	37	0.0	-41.85	312.89	0.13	-41.72
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004975357	1	33	0.0	-48.56	280.60	-2.79	-51.35
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975358	0	36	0.0	-44.14	298.10	-0.93	-45.07
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004975359	1	39	0.0	-47.65	314.26	-1.36	-49.01
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004975360	0	37	0.0	-44.47	305.31	-0.56	-45.03
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004975361	1	33	0.0	-48.06	280.21	-2.72	-50.78
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004975362	1	39	0.0	-47.06	313.85	-1.37	-48.43
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004975363	0	38	0.0	-71.40	316.74	0.10	-71.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975364	0	36	0.0	-43.72	303.82	-0.54	-44.26
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004975365	0	37	0.0	-67.17	308.28	-1.51	-68.68
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975366	1	39	0.0	-47.54	321.46	-1.17	-48.71
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975367	0	36	0.0	-44.09	299.02	-0.89	-44.98
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004975368	0	36	0.0	-63.00	299.35	-2.03	-65.03
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004975369	0	36	0.0	-45.28	298.19	-1.90	-47.18
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004975370	0	36	0.0	-45.17	299.10	-1.86	-47.03
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004975371	1	37	0.0	-50.83	304.74	-1.40	-52.23
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004975372	0	37	0.0	-63.72	315.75	-2.24	-65.96
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004975373	0	39	0.0	-65.78	321.42	-1.19	-66.97
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004975374	0	39	0.0	-43.21	314.31	-1.24	-44.45
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975375	1	36	0.0	-47.02	299.05	-1.98	-49.00
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004975377	0	37	0.0	-50.89	306.50	-1.06	-51.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975378	0	37	0.0	-63.84	313.46	-2.55	-66.39
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975379	0	35	0.0	-45.72	309.57	-0.04	-45.76
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975380	0	39	0.0	-42.37	320.70	-0.05	-42.42
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975381	0	39	0.0	-58.12	321.08	-0.16	-58.28
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975382	0	39	0.0	-43.95	317.88	-0.15	-44.10
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004975383	0	37	0.0	-65.82	307.67	-1.54	-67.36
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004975384	0	39	0.0	-64.21	315.63	-1.42	-65.63
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004975385	1	37	0.0	-47.45	309.74	-1.09	-48.54
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004975386	0	39	0.0	-69.34	320.63	-1.41	-70.75
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975387	0	36	0.0	-44.25	298.13	-0.93	-45.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)CC1	REAL250004975388	0	37	0.0	-49.04	309.74	0.05	-48.99
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004975389	0	35	0.0	-66.17	299.16	-0.80	-66.97
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004975390	0	38	0.0	-65.09	313.44	0.08	-65.01
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975391	1	37	0.0	-44.76	314.28	-1.41	-46.17
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975394	0	39	0.0	-55.09	325.38	0.01	-55.08
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004975395	1	38	0.0	-50.59	315.92	-0.93	-51.52
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004975396	0	36	0.0	-67.30	309.92	-1.88	-69.18
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004975398	0	38	0.0	-68.52	320.54	-0.81	-69.33
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975403	0	39	0.0	-44.40	316.63	-1.10	-45.50
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975404	0	39	0.0	-44.24	317.55	-1.06	-45.30
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975406	1	39	0.0	-47.59	320.55	-1.21	-48.80
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004975407	0	34	0.0	-64.59	291.39	-2.01	-66.60
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004975408	0	38	0.0	-76.55	319.31	-0.78	-77.33
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004975409	0	38	0.0	-60.20	314.62	-0.09	-60.29
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975410	1	32	0.0	-46.61	295.07	0.15	-46.46
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975412	0	32	0.0	-44.09	296.08	1.43	-42.66
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975414	1	32	0.0	-47.00	295.46	0.08	-46.92
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975415	1	32	0.0	-46.67	295.07	0.15	-46.52
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975416	0	33	0.0	-62.90	306.25	0.86	-62.04
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975417	1	36	0.0	-53.80	305.02	-0.65	-54.45
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975418	1	36	0.0	-54.25	304.05	-0.39	-54.64
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=C1	REAL250004975419	0	35	0.0	-82.39	301.85	-0.20	-82.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCCC1	REAL250004975420	0	37	0.0	-55.97	304.36	0.93	-55.04
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=C1	REAL250004975421	0	35	0.0	-53.46	294.71	0.71	-52.75
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004975423	0	32	0.0	-56.24	280.98	-0.21	-56.45
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=C1	REAL250004975424	0	35	0.0	-50.83	296.23	0.38	-50.45
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)=C1	REAL250004975425	0	38	0.0	-74.58	312.87	1.31	-73.27
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975426	0	34	0.0	-61.92	290.43	0.02	-61.90
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975427	0	39	0.0	-54.71	313.88	-0.52	-55.23
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)=C1	REAL250004975428	1	37	0.0	-63.72	330.42	0.15	-63.57
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004975429	0	31	0.0	-58.95	277.87	-1.41	-60.36
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975430	0	33	0.0	-49.56	282.08	-1.31	-50.87
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004975431	0	32	0.0	-85.75	285.83	-0.89	-86.64
CN1C=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250004975432	0	34	0.0	-53.30	292.67	-0.43	-53.73
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)[NH3+]	REAL250004975433	0	39	0.0	-50.41	310.82	0.62	-49.79
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)=C1	REAL250004975434	0	37	0.0	-75.50	306.49	-0.25	-75.75
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)=C1	REAL250004975435	0	38	0.0	-51.88	319.06	1.40	-50.48
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC[NH2+]1	REAL250004975436	0	37	0.0	-53.90	305.32	1.24	-52.66
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004975437	0	34	0.0	-68.42	295.73	0.28	-68.14
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=C1	REAL250004975438	0	31	0.0	-85.21	290.77	-1.52	-86.73
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975440	0	34	0.0	-77.62	296.23	-1.86	-79.48
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=C1	REAL250004975441	0	35	0.0	-92.08	306.76	-0.15	-92.23
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)=C1	REAL250004975442	1	38	0.0	-52.28	318.55	0.54	-51.74
CN1C=NC(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)=C1	REAL250004975443	0	36	0.0	-90.07	318.36	1.48	-88.59
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975444	0	37	0.0	-65.77	307.37	0.74	-65.03
CN1C=NC(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)=C1	REAL250004975445	0	34	0.0	-73.20	295.17	0.10	-73.10
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004975447	0	34	0.0	-44.62	286.46	-0.65	-45.27
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])=C1	REAL250004975448	0	37	0.0	-57.60	299.18	-0.19	-57.79
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004975449	0	37	0.0	-67.63	303.52	-0.44	-68.07
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004975450	0	37	0.0	-76.33	311.07	-0.17	-76.50
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)=C1	REAL250004975451	0	36	0.0	-68.13	301.40	0.85	-67.28
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)=C1	REAL250004975452	0	38	0.0	-48.58	323.52	1.71	-46.87
CN1C=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)=C1	REAL250004975453	0	38	0.0	-56.45	315.64	0.68	-55.77
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])=C1	REAL250004975454	0	35	0.0	-66.09	297.19	-1.17	-67.26
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004975455	0	32	0.0	-50.96	280.18	0.27	-50.69
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250004975456	0	32	0.0	-49.16	277.62	-1.44	-50.60
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)=C1	REAL250004975457	0	34	0.0	-55.88	302.44	-1.40	-57.28
CN1C=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)=C1	REAL250004975458	0	37	0.0	-60.68	323.62	1.59	-59.09
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)=C1	REAL250004975459	0	38	0.0	-67.38	321.44	1.35	-66.03
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=C1	REAL250004975460	1	30	0.0	-67.01	281.22	-5.04	-72.05
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)=C1	REAL250004975461	0	31	0.0	-67.95	286.19	-1.14	-69.09
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)=C1	REAL250004975462	0	38	0.0	-65.91	311.31	1.04	-64.87
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975463	0	38	0.0	-63.86	325.19	1.33	-62.53
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975464	0	37	0.0	-65.61	311.59	0.61	-65.00
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=C1	REAL250004975465	0	35	0.0	-53.87	296.30	0.88	-52.99
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)=C1	REAL250004975467	0	34	0.0	-96.20	307.36	0.40	-95.80
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004975468	0	34	0.0	-66.70	289.48	0.08	-66.62
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975469	1	33	0.0	-52.14	282.64	-0.98	-53.12
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975470	1	36	0.0	-51.84	305.18	-0.65	-52.49
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004975471	0	33	0.0	-79.76	291.51	-1.11	-80.87
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])=C1	REAL250004975475	0	39	0.0	-84.42	334.51	0.46	-83.96
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004975477	1	34	0.0	-54.72	290.42	-0.84	-55.56
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)=C1	REAL250004975478	0	34	0.0	-86.94	307.37	0.40	-86.54
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250004975479	0	36	0.0	-82.01	313.01	-0.33	-82.34
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)=C1	REAL250004975483	0	37	0.0	-72.91	307.10	0.84	-72.07
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250004975484	1	34	0.0	-55.28	292.35	-0.35	-55.63
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975485	1	36	0.0	-51.56	303.21	-0.59	-52.15
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004975486	0	31	0.0	-66.26	271.12	-0.63	-66.89
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)=C1	REAL250004975487	0	38	0.0	-74.92	317.64	1.40	-73.52
CN1C=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250004975488	0	31	0.0	-74.48	285.93	-4.83	-79.31
CN1C=NC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)=C1	REAL250004975489	0	36	0.0	-72.34	302.84	-2.01	-74.35
CN1C=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004975490	0	34	0.0	-50.26	301.90	1.04	-49.22
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)=C1	REAL250004975491	0	37	0.0	-71.06	303.52	-0.41	-71.47
CN1C=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004975492	0	34	0.0	-61.12	301.76	0.75	-60.37
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975494	0	33	0.0	-46.62	287.55	0.00	-46.62
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975495	0	36	0.0	-59.66	309.11	0.57	-59.09
CN1C=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004975496	0	31	0.0	-48.22	280.21	0.20	-48.02
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975497	1	33	0.0	-54.28	282.48	-0.97	-55.25
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004975498	0	31	0.0	-49.74	271.86	-0.54	-50.28
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975500	1	34	0.0	-55.95	311.10	-0.68	-56.63
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975501	1	33	0.0	-53.40	281.18	-1.31	-54.71
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975502	1	36	0.0	-53.14	300.49	-0.33	-53.47
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004975503	0	34	0.0	-49.38	290.59	0.37	-49.01
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004975504	0	31	0.0	-74.54	274.69	-1.48	-76.02
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975505	1	33	0.0	-52.41	288.03	-1.14	-53.55
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250004975506	1	29	0.0	-47.96	270.35	-0.64	-48.60
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975507	1	36	0.0	-52.35	309.53	-0.36	-52.71
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)=C1	REAL250004975509	0	37	0.0	-75.75	307.09	0.82	-74.93
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)=C1	REAL250004975510	0	37	0.0	-61.88	303.16	0.51	-61.37
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)=C1	REAL250004975511	0	37	0.0	-53.52	303.14	0.73	-52.79
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)=C1	REAL250004975513	0	37	0.0	-84.98	310.22	-0.25	-85.23
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)=C1	REAL250004975514	0	37	0.0	-71.03	303.52	-0.41	-71.44
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975515	0	36	0.0	-48.18	298.27	-0.42	-48.60
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004975517	1	31	0.0	-53.89	272.25	-1.37	-55.26
CN1C=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=C1	REAL250004975518	1	32	0.0	-48.63	280.58	-2.03	-50.66
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250004975519	0	34	0.0	-53.44	289.87	0.09	-53.35
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)=C1	REAL250004975520	0	35	0.0	-50.24	298.46	-1.29	-51.53
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=C1	REAL250004975521	1	32	0.0	-48.64	280.58	-2.02	-50.66
CN1C=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004975522	0	31	0.0	-70.39	282.32	-2.21	-72.60
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250004975523	0	36	0.0	-70.20	304.47	-0.69	-70.89
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975524	0	33	0.0	-71.71	287.99	-1.16	-72.87
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC[NH2+]1	REAL250004975525	0	38	0.0	-50.46	319.27	1.88	-48.58
CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004975526	0	33	0.0	-48.87	280.94	-1.21	-50.08
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=C1	REAL250004975528	0	31	0.0	-89.16	290.30	-1.52	-90.68
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=C1	REAL250004975529	0	35	0.0	-50.83	296.23	0.28	-50.55
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)=C1	REAL250004975530	0	36	0.0	-67.54	302.57	-2.33	-69.87
CN1C=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004975531	0	34	0.0	-50.86	291.26	-0.08	-50.94
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004975535	0	31	0.0	-62.09	273.27	-0.97	-63.06
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975536	0	29	0.0	-50.06	276.13	-0.01	-50.07
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)=C1	REAL250004975537	0	38	0.0	-51.44	322.70	1.79	-49.65
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975540	0	36	0.0	-47.77	309.67	0.93	-46.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC1	REAL250004975541	0	34	0.0	-51.64	288.14	0.35	-51.29
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975542	0	33	0.0	-47.34	287.27	-0.02	-47.36
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975543	0	36	0.0	-46.98	308.77	0.74	-46.24
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975544	0	34	0.0	-47.01	297.09	0.71	-46.30
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)=C1	REAL250004975545	0	35	0.0	-78.41	301.38	-0.56	-78.97
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975546	0	37	0.0	-53.16	299.56	0.91	-52.25
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)=C1	REAL250004975547	0	33	0.0	-95.20	306.92	-3.23	-98.43
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004975548	0	34	0.0	-72.63	291.02	0.13	-72.50
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250004975549	0	32	0.0	-70.45	281.50	-1.09	-71.54
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004975550	0	34	0.0	-52.81	290.32	-0.72	-53.53
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)=C1	REAL250004975551	0	35	0.0	-56.48	295.51	-1.44	-57.92
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004975552	1	34	0.0	-52.98	297.80	-0.36	-53.34
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)=C1	REAL250004975553	0	37	0.0	-76.30	313.76	0.90	-75.40
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004975555	1	34	0.0	-53.71	294.24	-0.58	-54.29
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975556	0	33	0.0	-64.08	287.65	-0.13	-64.21
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975558	0	33	0.0	-48.13	282.83	-0.06	-48.19
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004975559	0	31	0.0	-73.31	274.10	-1.51	-74.82
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)=C1	REAL250004975560	0	37	0.0	-54.16	302.18	0.89	-53.27
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])=C1	REAL250004975562	0	34	0.0	-54.21	298.81	0.51	-53.70
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)=C1	REAL250004975563	0	37	0.0	-64.78	300.46	0.64	-64.14
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)=C1	REAL250004975564	0	33	0.0	-77.03	302.86	-1.45	-78.48
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975566	1	39	0.0	-52.62	327.10	0.16	-52.46
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])=C1	REAL250004975567	0	37	0.0	-67.09	306.13	-0.37	-67.46
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250004975568	1	29	0.0	-49.90	272.30	-0.64	-50.54
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975569	0	34	0.0	-51.26	292.04	0.05	-51.21
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004975571	1	37	0.0	-59.08	308.97	-0.23	-59.31
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)=C1	REAL250004975572	1	35	0.0	-59.53	294.36	-2.32	-61.85
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250004975573	0	32	0.0	-46.12	277.73	-3.28	-49.40
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975574	1	37	0.0	-57.83	304.39	-0.21	-58.04
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975575	0	37	0.0	-69.13	305.80	0.28	-68.85
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)=C1	REAL250004975576	0	33	0.0	-50.64	298.35	-2.97	-53.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004975578	0	31	0.0	-55.80	276.02	0.07	-55.73
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)=C1	REAL250004975579	1	35	0.0	-57.51	299.38	-4.19	-61.70
CN1C=NC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)=C1	REAL250004975581	0	33	0.0	-49.83	287.97	-2.05	-51.88
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)=C1	REAL250004975582	0	38	0.0	-49.99	305.67	1.02	-48.97
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=C1	REAL250004975583	0	31	0.0	-62.73	286.70	-1.58	-64.31
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)=C1	REAL250004975584	0	38	0.0	-48.41	313.46	1.33	-47.08
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=C1	REAL250004975586	0	31	0.0	-60.17	285.03	-1.65	-61.82
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)[NH2+]C1	REAL250004975587	0	37	0.0	-48.00	310.74	0.87	-47.13
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975588	0	33	0.0	-60.53	302.57	-1.69	-62.22
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975589	1	36	0.0	-51.14	295.91	-0.73	-51.87
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)=C1	REAL250004975590	0	38	0.0	-48.14	318.59	1.24	-46.90
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)=C1	REAL250004975591	0	34	0.0	-64.38	296.44	-0.05	-64.43
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)[NH2+]C1	REAL250004975592	0	37	0.0	-53.70	303.20	0.69	-53.01
CN1C=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=C1	REAL250004975593	0	35	0.0	-53.13	299.32	0.93	-52.20
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)=C1	REAL250004975594	0	38	0.0	-55.15	308.57	1.03	-54.12
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004975595	0	34	0.0	-57.47	290.84	-0.96	-58.43
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)=C1	REAL250004975596	0	38	0.0	-65.50	323.54	0.74	-64.76
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)[NH2+]1	REAL250004975597	0	37	0.0	-46.79	310.42	1.05	-45.74
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)=C1	REAL250004975598	0	38	0.0	-51.61	305.83	0.87	-50.74
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)=C1	REAL250004975599	0	38	0.0	-73.40	313.08	1.37	-72.03
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)=C1	REAL250004975600	1	38	0.0	-55.82	309.66	0.39	-55.43
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004975601	0	37	0.0	-49.32	311.87	0.63	-48.69
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)=C1	REAL250004975602	0	37	0.0	-50.17	311.83	0.63	-49.54
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)=C1	REAL250004975603	0	35	0.0	-52.63	298.83	-2.07	-54.70
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004975604	1	32	0.0	-55.45	282.31	-0.90	-56.35
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975605	0	39	0.0	-64.05	319.59	0.47	-63.58
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)=C1	REAL250004975606	1	37	0.0	-56.06	305.04	0.15	-55.91
CN1C=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)=C1	REAL250004975608	0	38	0.0	-51.36	313.40	1.38	-49.98
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)=C1	REAL250004975609	0	37	0.0	-73.25	309.98	-0.38	-73.63
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004975610	0	37	0.0	-51.18	311.72	0.56	-50.62
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004975611	0	34	0.0	-67.91	292.75	-0.96	-68.87
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)=C1	REAL250004975612	0	38	0.0	-62.35	312.54	1.44	-60.91
CN1C=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)=C1	REAL250004975613	0	38	0.0	-55.69	318.43	1.44	-54.25
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004975615	0	32	0.0	-78.32	286.99	-0.79	-79.11
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)=C1	REAL250004975616	1	35	0.0	-65.50	305.23	0.00	-65.50
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975617	0	39	0.0	-52.11	322.61	0.25	-51.86
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975619	0	36	0.0	-50.53	297.70	-0.41	-50.94
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975620	0	36	0.0	-48.98	298.11	-0.43	-49.41
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)=C1	REAL250004975621	0	37	0.0	-48.03	307.38	1.11	-46.92
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975622	0	39	0.0	-51.86	322.48	0.12	-51.74
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)=C1	REAL250004975623	0	37	0.0	-75.73	307.09	0.82	-74.91
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975624	0	33	0.0	-50.41	283.95	-1.03	-51.44
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975625	0	33	0.0	-51.93	283.96	-1.03	-52.96
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)=C1	REAL250004975626	0	34	0.0	-76.35	307.00	-1.55	-77.90
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)=C1	REAL250004975628	0	37	0.0	-63.33	305.47	0.47	-62.86
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=C1	REAL250004975629	0	35	0.0	-64.46	297.37	-0.57	-65.03
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=C1	REAL250004975630	0	35	0.0	-79.84	296.77	0.56	-79.28
CN1C=NC(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)=C1	REAL250004975631	0	35	0.0	-76.23	302.62	-2.54	-78.77
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)=C1	REAL250004975632	0	38	0.0	-83.16	310.76	0.38	-82.78
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=C1	REAL250004975633	0	35	0.0	-78.16	295.63	0.81	-77.35
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)=C1	REAL250004975634	0	38	0.0	-64.60	315.14	0.98	-63.62
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250004975635	0	34	0.0	-74.58	294.08	-0.97	-75.55
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=C1	REAL250004975636	0	35	0.0	-80.05	305.80	-0.05	-80.10
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)=C1	REAL250004975637	0	37	0.0	-63.34	306.23	0.43	-62.91
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004975639	0	39	0.0	-49.32	295.49	-1.20	-50.52
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004975641	0	42	0.0	-60.87	315.60	-0.04	-60.91
CN(C)S(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004975642	0	39	0.0	-42.58	322.81	0.98	-41.60
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC[NH2+]C1	REAL250004975643	0	39	0.0	-47.44	306.83	-1.60	-49.04
CN(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004975644	0	36	0.0	-65.51	286.03	-0.60	-66.11
CN(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004975645	0	33	0.0	-39.86	279.23	-1.00	-40.86
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004975646	0	42	0.0	-44.69	317.38	0.57	-44.12
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004975647	0	41	0.0	-45.04	307.83	-0.51	-45.55
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975648	0	37	0.0	-49.64	286.78	-2.43	-52.07
CN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004975649	0	38	0.0	-44.18	286.28	-1.83	-46.01
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004975651	0	36	0.0	-89.68	303.79	-0.36	-90.04
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]CC1	REAL250004975652	0	39	0.0	-56.60	307.59	-1.88	-58.48
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004975653	0	35	0.0	-56.48	303.20	-1.76	-58.24
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)[NH3+]	REAL250004975655	0	37	0.0	-43.89	285.73	-1.86	-45.75
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975656	0	40	0.0	-63.38	298.32	-1.50	-64.88
CN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004975657	0	36	0.0	-51.09	289.33	-0.50	-51.59
CN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004975658	0	39	0.0	-67.09	324.66	-3.25	-70.34
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975659	0	38	0.0	-47.82	315.04	1.08	-46.74
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004975660	0	36	0.0	-65.47	303.76	-2.69	-68.16
CN(C)S(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004975660	1	36	0.0	-85.05	304.86	-2.49	-87.54
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004975661	0	36	0.0	-47.59	291.71	-1.37	-48.96
CN(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004975662	0	34	0.0	-79.99	291.18	-0.42	-80.41
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975663	0	40	0.0	-47.71	303.31	-1.43	-49.14
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004975664	0	39	0.0	-71.48	314.42	0.34	-71.14
CN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004975665	0	32	0.0	-62.26	267.60	-1.76	-64.02
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004975666	0	37	0.0	-84.06	322.99	-3.59	-87.65
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004975668	0	38	0.0	-45.03	288.69	-1.65	-46.68
CN(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004975669	0	34	0.0	-59.00	274.71	-1.08	-60.08
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004975670	0	36	0.0	-39.06	296.55	-0.18	-39.24
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004975675	0	37	0.0	-47.11	286.05	-2.38	-49.49
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004975676	0	36	0.0	-47.69	288.70	-1.23	-48.92
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004975677	0	36	0.0	-45.92	294.84	-2.69	-48.61
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004975678	0	33	0.0	-61.87	269.32	-3.03	-64.90
CN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004975680	0	34	0.0	-61.03	278.52	-3.26	-64.29
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004975681	0	36	0.0	-55.20	281.79	-3.08	-58.28
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)C[NH2+]CCO1	REAL250004975682	0	37	0.0	-49.98	301.86	-4.01	-53.99
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004975683	0	35	0.0	-43.92	309.67	-5.78	-49.70
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004975684	0	32	0.0	-46.44	276.24	-3.35	-49.79
CN(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004975685	0	36	0.0	-58.03	295.24	-0.59	-58.62
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)N(C)C)CCOCC1	REAL250004975686	0	39	0.0	-59.35	289.92	-2.26	-61.61
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004975687	0	29	0.0	-58.89	259.20	-3.05	-61.94
CN(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004975688	0	36	0.0	-57.50	284.16	-0.88	-58.38
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975689	0	36	0.0	-53.28	298.25	-0.58	-53.86
CN(C)S(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]([NH3+])C1	REAL250004975690	0	39	0.0	-63.60	324.54	-0.07	-63.67
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004975691	0	37	0.0	-87.74	309.95	-0.81	-88.55
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004975692	0	42	0.0	-44.35	311.51	1.00	-43.35
CN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004975693	0	44	0.0	-51.78	324.17	0.26	-51.52
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004975694	0	31	0.0	-84.45	288.10	-3.90	-88.35
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004975695	0	32	0.0	-85.55	281.16	-1.55	-87.10
CN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250004975696	0	35	0.0	-40.69	298.76	-0.81	-41.50
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004975697	1	36	0.0	-39.68	300.58	0.55	-39.13
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250004975698	1	32	0.0	-43.38	278.30	-1.63	-45.01
CN(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004975699	0	37	0.0	-74.45	308.14	-1.49	-75.94
CN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004975700	0	35	0.0	-40.74	295.15	-0.68	-41.42
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004975701	0	32	0.0	-76.31	281.16	-1.56	-77.87
CN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004975706	0	36	0.0	-65.39	289.24	-0.42	-65.81
CN(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004975707	0	34	0.0	-62.55	275.82	-3.92	-66.47
COC1(C(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]CC1	REAL250004975709	0	36	0.0	-52.75	282.13	-3.03	-55.78
CN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250004975711	1	32	0.0	-42.98	277.57	-1.58	-44.56
CN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004975713	0	38	0.0	-67.13	302.34	-0.40	-67.53
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004975714	1	36	0.0	-42.52	294.67	1.12	-41.40
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250004975715	0	35	0.0	-40.61	297.94	-0.77	-41.38
CN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004975716	0	38	0.0	-69.84	303.33	-0.41	-70.25
CN(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004975717	0	36	0.0	-68.96	297.46	-1.38	-70.34
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250004975718	1	32	0.0	-43.09	277.59	-1.59	-44.68
CN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004975719	0	35	0.0	-49.34	293.58	-0.33	-49.67
CN(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004975721	0	38	0.0	-64.94	317.40	-0.01	-64.95
CN(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004975723	0	32	0.0	-51.43	278.44	-1.57	-53.00
CN(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004975724	0	33	0.0	-39.87	270.69	-3.15	-43.02
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004975725	1	28	0.0	-78.51	265.83	-4.60	-83.11
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2=CC=CC=C2C1	REAL250004975727	0	36	0.0	-51.56	301.88	-0.54	-52.10
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCS(C)(=O)=O	REAL250004975729	1	34	0.0	-63.27	302.98	-6.27	-69.54
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC[NH2+]1	REAL250004975732	0	36	0.0	-43.41	292.31	-0.02	-43.43
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC(Cl)=C1	REAL250004975733	1	32	0.0	-44.47	294.24	-1.08	-45.55
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004975738	0	34	0.0	-59.97	275.45	-4.22	-64.19
CN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004975739	0	36	0.0	-42.16	299.28	-2.07	-44.23
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004975740	0	38	0.0	-60.64	312.36	-4.67	-65.31
CN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004975741	0	38	0.0	-43.13	316.28	0.06	-43.07
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004975743	0	36	0.0	-70.30	294.12	0.57	-69.73
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004975744	0	41	0.0	-44.13	318.86	-0.61	-44.74
CN(C)S(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004975747	0	37	0.0	-68.64	306.81	-2.28	-70.92
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004975749	0	32	0.0	-69.36	270.73	-1.67	-71.03
CN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004975750	0	36	0.0	-45.48	297.19	-0.20	-45.68
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975752	0	40	0.0	-42.14	287.94	0.18	-41.96
C[NH2+]C(C(=O)[N-]S(=O)(=O)N(C)C)C1=CN(C)N=C1	REAL250004975753	1	35	0.0	-44.01	300.90	-2.08	-46.09
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=NC=CC=N1	REAL250004975754	1	33	0.0	-39.73	289.60	-3.58	-43.31
CN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004975756	0	33	0.0	-68.43	274.45	-2.47	-70.90
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004975757	0	31	0.0	-84.19	279.99	-5.14	-89.33
CN(C)S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004975758	0	36	0.0	-38.47	302.02	0.45	-38.02
CN(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004975761	0	33	0.0	-45.58	268.58	-3.35	-48.93
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004975762	0	33	0.0	-80.40	283.52	-0.24	-80.64
CN(C)S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004975765	0	39	0.0	-60.45	318.02	-0.63	-61.08
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004975766	0	32	0.0	-43.81	271.94	-1.41	-45.22
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004975767	0	31	0.0	-67.87	276.49	-3.40	-71.27
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C(F)(F)F)CC1	REAL250004975768	0	32	0.0	-36.64	280.90	-2.03	-38.67
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004975769	0	34	0.0	-83.64	302.21	-4.41	-88.05
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004975770	0	35	0.0	-83.47	298.08	-0.77	-84.24
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975772	1	37	0.0	-45.02	300.73	-1.79	-46.81
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004975773	0	39	0.0	-58.56	308.02	0.30	-58.26
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004975774	0	42	0.0	-65.79	316.10	0.16	-65.63
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004975775	0	38	0.0	-49.13	291.87	-1.40	-50.53
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004975777	0	33	0.0	-51.86	268.17	-4.24	-56.10
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004975778	0	33	0.0	-45.79	289.24	-0.95	-46.74
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004975781	0	39	0.0	-79.74	323.90	0.91	-78.83
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004975783	1	31	0.0	-43.14	271.26	-4.87	-48.01
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004975784	0	38	0.0	-50.34	301.03	-1.61	-51.95
CN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004975786	0	34	0.0	-72.72	285.96	-4.01	-76.73
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004975788	0	38	0.0	-59.04	290.29	-1.61	-60.65
CN(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004975789	0	38	0.0	-53.54	303.05	-0.73	-54.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C)CC(OC)C1	REAL250004975791	0	36	0.0	-51.05	295.17	-2.62	-53.67
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004975792	0	39	0.0	-47.53	291.32	-3.10	-50.63
CN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004975793	0	33	0.0	-49.03	272.42	-6.08	-55.11
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004975794	0	38	0.0	-38.35	296.77	-0.44	-38.79
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004975795	0	39	0.0	-61.23	295.50	-0.29	-61.52
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004975796	0	29	0.0	-46.29	266.13	-2.55	-48.84
CN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004975797	0	36	0.0	-42.64	278.74	-0.89	-43.53
CN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004975799	0	39	0.0	-38.53	311.19	0.27	-38.26
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004975800	0	36	0.0	-39.97	286.30	-0.64	-40.61
CC(C)CC1(C(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]CC1	REAL250004975801	0	44	0.0	-56.58	320.60	1.30	-55.28
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004975802	0	32	0.0	-51.30	274.89	-2.26	-53.56
C=CCOCC1(C(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]C1	REAL250004975803	0	40	0.0	-55.14	328.58	-1.00	-56.14
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004975805	0	39	0.0	-60.40	305.17	-0.19	-60.59
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004975806	0	42	0.0	-41.87	320.79	0.35	-41.52
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=C(Cl)C=C1	REAL250004975808	1	32	0.0	-44.98	295.04	-1.11	-46.09
C=CC1(CC(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]CC1	REAL250004975809	0	39	0.0	-66.37	297.09	-0.53	-66.90
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004975810	0	39	0.0	-40.98	304.56	-0.13	-41.11
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004975811	0	39	0.0	-42.42	303.61	-0.14	-42.56
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004975812	0	39	0.0	-38.98	307.19	0.10	-38.88
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004975813	0	39	0.0	-63.29	318.07	0.23	-63.06
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004975815	0	39	0.0	-45.68	297.22	-0.66	-46.34
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975816	0	31	0.0	-51.35	274.78	-3.55	-54.90
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC[NH2+]CC1	REAL250004975817	0	42	0.0	-47.69	308.12	0.83	-46.86
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004975818	0	36	0.0	-40.81	291.40	-0.66	-41.47
CN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004975820	0	32	0.0	-44.62	268.70	-2.03	-46.65
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1C1=CC=CC=C1	REAL250004975822	0	39	0.0	-46.22	323.53	0.51	-45.71
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004975823	0	39	0.0	-52.74	298.64	-0.28	-53.02
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004975824	0	32	0.0	-48.40	276.51	-2.45	-50.85
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004975825	0	37	0.0	-71.77	303.67	0.16	-71.61
CN(C)S(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004975826	0	42	0.0	-50.29	311.03	-0.24	-50.53
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004975827	0	38	0.0	-49.34	277.98	-1.34	-50.68
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004975828	0	41	0.0	-52.76	308.26	-0.22	-52.98
CN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004975830	0	35	0.0	-51.82	305.21	-2.23	-54.05
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004975831	0	36	0.0	-45.49	279.58	-0.73	-46.22
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]CC1	REAL250004975832	0	37	0.0	-55.47	297.06	0.19	-55.28
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004975835	0	40	0.0	-43.20	313.18	-2.09	-45.29
CN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2(C)C	REAL250004975836	0	40	0.0	-74.30	318.98	-2.97	-77.27
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004975838	0	38	0.0	-56.28	305.81	-1.45	-57.73
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)N(C)C)C2	REAL250004975839	0	37	0.0	-74.06	305.66	-3.50	-77.56
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC2=CC=CC=C21	REAL250004975841	0	39	0.0	-53.06	309.69	0.53	-52.53
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004975843	0	36	0.0	-59.81	300.64	-1.44	-61.25
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1[NH3+]	REAL250004975845	0	36	0.0	-41.53	279.29	-1.09	-42.62
CN(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004975846	0	36	0.0	-67.52	283.15	-0.14	-67.66
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250004975847	1	36	0.0	-49.02	290.66	-3.14	-52.16
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004975848	0	36	0.0	-48.51	285.20	-1.55	-50.06
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC[NH2+]CC1	REAL250004975849	0	42	0.0	-53.46	313.51	-1.47	-54.93
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004975850	0	42	0.0	-55.75	319.63	0.94	-54.81
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004975851	0	40	0.0	-53.42	312.77	-3.16	-56.58
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004975852	0	33	0.0	-48.32	272.65	-4.04	-52.36
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004975853	0	40	0.0	-71.77	318.42	0.48	-71.29
CN(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004975854	1	32	0.0	-69.38	276.61	-2.06	-71.44
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975855	0	37	0.0	-56.42	293.29	-1.47	-57.89
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004975856	0	38	0.0	-57.27	294.64	-0.50	-57.77
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004975857	0	39	0.0	-40.42	307.52	0.07	-40.35
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004975859	0	39	0.0	-56.35	312.77	-1.00	-57.35
CN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004975860	0	35	0.0	-57.06	280.35	-1.10	-58.16
CN(C)S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004975861	0	39	0.0	-81.68	303.08	-1.46	-83.14
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004975862	0	36	0.0	-43.81	286.71	-0.75	-44.56
CN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004975863	0	37	0.0	-69.70	291.25	-0.20	-69.90
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004975864	0	40	0.0	-57.97	313.49	-2.51	-60.48
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004975865	0	40	0.0	-79.15	311.91	-2.78	-81.93
CN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004975867	1	32	0.0	-43.20	274.41	-1.50	-44.70
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004975868	0	39	0.0	-53.36	297.90	-1.44	-54.80
CN(C)S(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004975869	0	42	0.0	-53.22	311.14	-0.21	-53.43
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004975870	0	39	0.0	-57.19	289.90	-0.97	-58.16
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004975871	0	42	0.0	-52.64	307.00	0.01	-52.63
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)N(C)C)C[C@@H]2O1	REAL250004975872	0	37	0.0	-37.58	298.46	-2.24	-39.82
CN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004975873	0	39	0.0	-44.13	293.30	-0.86	-44.99
CN(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004975874	0	40	0.0	-74.04	310.03	-2.87	-76.91
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004975875	0	36	0.0	-55.52	303.34	-1.29	-56.81
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004975876	0	38	0.0	-52.29	298.96	-1.25	-53.54
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004975877	0	36	0.0	-58.01	285.51	-0.45	-58.46
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004975879	0	36	0.0	-42.90	290.72	0.13	-42.77
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CSC=C1	REAL250004975881	0	32	0.0	-40.90	288.98	-1.90	-42.80
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H]1CC2=CC=CC=C2O1	REAL250004975882	1	37	0.0	-51.24	310.96	-1.27	-52.51
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004975883	0	39	0.0	-44.12	293.31	-0.86	-44.98
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004975884	0	42	0.0	-58.08	309.40	-0.72	-58.80
CN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004975885	1	33	0.0	-54.99	278.20	-1.90	-56.89
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004975886	0	35	0.0	-68.50	304.94	-2.81	-71.31
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(C)=C1C[NH3+]	REAL250004975887	0	38	0.0	-87.50	313.51	-0.47	-87.97
C[NH2+]CC1=C(C)C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004975888	0	41	0.0	-80.70	336.11	1.37	-79.33
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004975889	0	36	0.0	-47.14	288.67	-2.86	-50.00
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004975890	0	37	0.0	-41.87	295.64	-1.65	-43.52
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004975891	0	37	0.0	-43.52	295.45	-1.82	-45.34
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004975892	0	31	0.0	-50.31	278.21	-2.62	-52.93
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C(C[NH3+])S1	REAL250004975893	1	31	0.0	-78.19	283.69	-3.84	-82.03
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004975894	0	37	0.0	-82.02	308.70	-0.68	-82.70
CN(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004975895	0	31	0.0	-63.39	286.74	-3.71	-67.10
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004975896	1	28	0.0	-75.87	266.27	-4.35	-80.22
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004975897	0	32	0.0	-68.00	279.91	-3.45	-71.45
CN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004975898	0	41	0.0	-52.31	317.83	0.15	-52.16
CN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004975899	0	40	0.0	-51.04	307.50	-1.02	-52.06
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004975900	0	39	0.0	-71.53	306.07	-0.02	-71.55
CN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004975901	0	39	0.0	-72.01	315.13	0.28	-71.73
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004975902	0	36	0.0	-58.04	298.06	-1.40	-59.44
CN(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004975904	0	33	0.0	-68.02	275.76	-4.40	-72.42
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004975905	0	36	0.0	-59.65	288.61	-3.81	-63.46
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004975906	0	40	0.0	-82.66	318.28	-2.65	-85.31
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004975907	0	37	0.0	-59.82	314.57	-1.36	-61.18
CN(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004975908	0	36	0.0	-60.00	284.34	-1.54	-61.54
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C(CC[NH3+])S1	REAL250004975909	0	34	0.0	-83.49	305.24	-3.10	-86.59
CC[NH2+]CC1CCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004975910	0	44	0.0	-72.79	344.81	1.33	-71.46
CN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004975911	0	40	0.0	-64.28	319.90	-0.71	-64.99
CN(C)S(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004975912	0	40	0.0	-76.80	313.72	-3.31	-80.11
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC(C(C)[NH3+])=N1	REAL250004975913	0	34	0.0	-73.86	303.76	-3.11	-76.97
CN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004975914	0	36	0.0	-55.92	285.53	-0.88	-56.80
CN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004975915	0	38	0.0	-69.66	302.95	-3.36	-73.02
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004975916	0	40	0.0	-55.04	310.11	-1.80	-56.84
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004975917	0	36	0.0	-57.84	290.16	-1.74	-59.58
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004975919	0	36	0.0	-46.47	288.47	-3.42	-49.89
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250004975920	0	29	0.0	-43.66	256.34	-3.05	-46.71
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975921	1	37	0.0	-49.64	319.09	0.54	-49.10
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975922	1	37	0.0	-49.10	318.15	0.81	-48.29
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004975923	0	33	0.0	-50.17	295.12	0.97	-49.20
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975924	0	35	0.0	-59.32	299.78	1.09	-58.23
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004975925	0	32	0.0	-52.51	292.08	-0.23	-52.74
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975926	0	34	0.0	-44.89	292.61	-0.02	-44.91
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004975927	0	33	0.0	-83.78	299.75	0.31	-83.47
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975928	0	35	0.0	-49.63	306.72	0.79	-48.84
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C1	REAL250004975929	0	35	0.0	-66.10	309.81	1.47	-64.63
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975930	0	35	0.0	-74.15	309.91	-0.59	-74.74
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004975931	0	35	0.0	-45.99	300.58	0.54	-45.45
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004975932	0	33	0.0	-48.95	294.09	1.48	-47.47
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004975933	0	33	0.0	-51.57	291.70	-0.25	-51.82
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004975934	0	31	0.0	-71.38	283.94	-0.71	-72.09
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004975935	0	35	0.0	-65.45	303.40	1.28	-64.17
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975936	1	28	0.0	-50.08	261.61	-1.47	-51.55
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975937	1	34	0.0	-47.90	296.56	0.21	-47.69
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975938	1	37	0.0	-47.54	319.10	0.54	-47.00
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004975939	0	34	0.0	-77.34	305.44	0.08	-77.26
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975941	1	31	0.0	-47.89	280.46	-0.71	-48.60
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975942	0	28	0.0	-47.20	262.62	-0.17	-47.37
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004975944	1	35	0.0	-51.45	304.33	0.36	-51.09
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004975945	0	37	0.0	-79.67	326.93	0.86	-78.81
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975946	0	31	0.0	-60.14	284.16	0.37	-59.77
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C1CC1	REAL250004975947	1	35	0.0	-50.86	306.45	0.84	-50.02
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975948	0	31	0.0	-46.41	279.60	-0.64	-47.05
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975949	1	37	0.0	-47.77	317.41	0.65	-47.12
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004975950	0	32	0.0	-60.08	284.65	0.52	-59.56
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004975951	0	32	0.0	-71.98	299.85	-3.64	-75.62
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004975952	0	35	0.0	-45.44	315.98	2.23	-43.21
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004975953	0	35	0.0	-56.70	315.85	1.94	-54.76
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975954	0	34	0.0	-43.55	301.47	1.19	-42.36
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975955	0	37	0.0	-56.66	323.01	1.76	-54.90
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004975956	0	32	0.0	-43.56	294.30	1.39	-42.17
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975957	1	28	0.0	-50.08	261.63	-1.46	-51.54
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975958	1	34	0.0	-49.45	293.12	0.20	-49.25
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004975959	0	32	0.0	-46.40	285.80	0.66	-45.74
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975960	1	28	0.0	-49.55	261.60	-1.47	-51.02
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975961	1	34	0.0	-48.46	295.25	-0.11	-48.57
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975962	1	37	0.0	-47.99	314.58	0.85	-47.14
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004975963	0	35	0.0	-43.83	304.83	1.55	-42.28
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975964	0	31	0.0	-45.51	284.29	0.68	-44.83
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004975965	0	32	0.0	-69.72	288.76	-0.29	-70.01
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975966	1	34	0.0	-48.20	301.93	0.05	-48.15
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004975967	1	30	0.0	-44.43	286.59	0.56	-43.87
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975968	0	31	0.0	-46.34	279.51	0.34	-46.00
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975969	1	37	0.0	-48.13	323.42	0.83	-47.30
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975970	0	31	0.0	-66.36	279.83	-0.82	-67.18
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975971	0	31	0.0	-46.41	279.59	-0.64	-47.05
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975972	0	31	0.0	-48.65	279.59	-0.64	-49.29
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975973	0	37	0.0	-46.27	311.77	0.78	-45.49
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004975974	1	32	0.0	-53.22	286.14	-0.16	-53.38
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CCC[NH2+]1	REAL250004975976	0	35	0.0	-49.17	303.96	1.29	-47.88
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004975978	0	32	0.0	-68.35	296.24	-1.03	-69.38
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975979	0	37	0.0	-68.37	318.03	0.26	-68.11
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975980	0	34	0.0	-68.24	301.91	0.02	-68.22
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975981	0	34	0.0	-63.96	294.51	-0.33	-64.29
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975982	1	31	0.0	-49.56	280.44	-0.72	-50.28
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004975983	0	35	0.0	-46.67	305.34	1.11	-45.56
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C[NH2+]C1	REAL250004975985	0	32	0.0	-59.83	287.18	0.23	-59.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975986	0	30	0.0	-47.20	290.04	1.17	-46.03
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975987	0	37	0.0	-44.73	323.57	2.12	-42.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CCC1	REAL250004975988	0	35	0.0	-48.97	301.23	1.56	-47.41
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975989	0	34	0.0	-44.60	301.22	1.17	-43.43
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975990	0	37	0.0	-44.24	322.73	1.93	-42.31
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975991	0	35	0.0	-42.48	311.16	1.90	-40.58
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004975992	0	35	0.0	-69.98	304.94	1.32	-68.66
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004975993	0	33	0.0	-68.56	295.58	0.11	-68.45
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004975994	0	35	0.0	-47.61	304.40	0.47	-47.14
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004975995	1	35	0.0	-47.90	311.89	0.83	-47.07
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004975996	1	35	0.0	-48.67	308.33	0.61	-48.06
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975997	0	34	0.0	-61.39	301.60	1.06	-60.33
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975998	0	34	0.0	-44.88	296.74	1.13	-43.75
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004975999	0	32	0.0	-71.06	288.18	-0.32	-71.38
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004976000	1	30	0.0	-44.30	286.39	0.54	-43.76
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976001	0	35	0.0	-47.19	300.43	1.37	-45.82
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004976003	0	33	0.0	-46.02	291.66	-2.08	-48.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC1	REAL250004976004	0	32	0.0	-51.10	289.88	1.27	-49.83
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976006	1	37	0.0	-50.80	310.16	0.48	-50.32
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004976007	0	35	0.0	-52.14	304.61	0.23	-51.91
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004976008	1	33	0.0	-49.96	296.29	0.30	-49.66
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004976010	0	35	0.0	-60.34	303.63	0.49	-59.85
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004976011	0	33	0.0	-70.67	301.04	0.41	-70.26
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976014	0	37	0.0	-47.79	314.70	0.67	-47.12
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976015	0	37	0.0	-44.10	312.19	0.76	-43.34
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976016	0	34	0.0	-45.35	298.04	0.16	-45.19
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976017	0	34	0.0	-47.69	298.04	0.16	-47.53
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004976019	0	29	0.0	-67.30	272.79	-0.75	-68.05
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC([NH3+])C1	REAL250004976020	0	35	0.0	-72.60	307.99	0.23	-72.37
CCCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004976021	0	44	0.0	-46.45	340.70	1.36	-45.09
CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004976022	1	38	0.0	-43.74	307.43	0.01	-43.73
CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004976023	1	38	0.0	-43.77	307.43	0.01	-43.76
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004976024	0	43	0.0	-41.20	333.03	-0.32	-41.52
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC	REAL250004976025	0	38	0.0	-41.45	307.86	0.36	-41.09
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004976026	0	45	0.0	-41.65	344.65	1.98	-39.67
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC	REAL250004976027	0	38	0.0	-41.47	307.87	0.36	-41.11
CCCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004976028	0	40	0.0	-73.28	313.85	1.05	-72.23
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004976029	0	39	0.0	-37.64	309.80	1.74	-35.90
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004976030	0	37	0.0	-72.26	304.19	0.46	-71.80
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004976031	1	43	0.0	-51.00	324.85	1.34	-49.66
CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004976032	0	39	0.0	-48.59	306.78	1.59	-47.00
CCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004976034	0	37	0.0	-48.29	297.97	1.25	-47.04
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004976036	0	43	0.0	-46.49	336.17	0.94	-45.55
CCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004976037	0	37	0.0	-47.10	298.44	1.05	-46.05
CCCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004976038	0	40	0.0	-65.89	315.37	1.99	-63.90
CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004976039	0	43	0.0	-76.62	341.74	1.72	-74.90
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC	REAL250004976041	0	41	0.0	-41.52	329.37	1.14	-40.38
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004976042	0	41	0.0	-47.32	341.83	0.40	-46.92
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004976043	0	33	0.0	-82.07	301.39	0.14	-81.93
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC	REAL250004976044	0	41	0.0	-41.51	329.36	1.14	-40.37
CCCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004976045	0	40	0.0	-62.97	327.14	1.58	-61.39
CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004976046	0	39	0.0	-59.56	316.19	1.75	-57.81
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004976047	0	45	0.0	-69.14	344.44	2.55	-66.59
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004976048	0	45	0.0	-71.41	344.62	2.58	-68.83
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004976049	0	35	0.0	-81.28	315.65	-1.39	-82.67
CCCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004976050	0	37	0.0	-39.71	309.42	1.49	-38.22
CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004976051	0	43	0.0	-62.71	327.33	2.24	-60.47
CCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004976052	0	37	0.0	-73.05	298.07	1.60	-71.45
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004976053	1	45	0.0	-44.72	337.17	2.06	-42.66
CCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004976055	0	41	0.0	-50.05	316.12	0.14	-49.91
CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004976056	0	42	0.0	-40.84	316.76	0.83	-40.01
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004976057	0	39	0.0	-82.87	325.99	1.18	-81.69
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004976058	0	39	0.0	-59.63	310.06	0.89	-58.74
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC	REAL250004976059	1	39	0.0	-38.01	336.69	0.40	-37.61
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004976061	0	40	0.0	-91.21	333.16	2.20	-89.01
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004976062	0	43	0.0	-56.02	336.21	0.70	-55.32
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004976063	0	40	0.0	-52.17	324.28	0.03	-52.14
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004976064	1	39	0.0	-55.90	332.59	0.83	-55.07
CCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004976066	0	41	0.0	-52.01	316.27	0.93	-51.08
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004976067	0	44	0.0	-39.28	325.79	1.05	-38.23
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004976068	1	36	0.0	-50.81	311.14	0.04	-50.77
CCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004976069	0	39	0.0	-67.50	308.76	0.37	-67.13
CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004976070	0	40	0.0	-50.64	318.77	2.01	-48.63
CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004976071	0	39	0.0	-45.95	307.45	2.06	-43.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004976072	0	42	0.0	-47.15	344.38	3.56	-43.59
CCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004976073	0	33	0.0	-77.35	293.01	-0.85	-78.20
CCCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004976075	0	39	0.0	-75.43	338.46	0.93	-74.50
CCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004976076	0	36	0.0	-68.96	298.45	-1.30	-70.26
CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004976077	0	37	0.0	-83.48	309.17	0.52	-82.96
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004976078	1	40	0.0	-52.83	319.54	1.06	-51.77
CCCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004976079	0	38	0.0	-81.24	320.63	2.18	-79.06
CCCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004976080	0	44	0.0	-46.51	332.73	1.13	-45.38
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004976081	0	39	0.0	-56.25	313.07	1.43	-54.82
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004976082	0	43	0.0	-72.54	343.75	2.92	-69.62
CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004976083	0	36	0.0	-62.91	296.97	0.77	-62.14
CCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004976084	0	37	0.0	-51.09	300.69	-2.04	-53.13
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004976086	0	39	0.0	-67.72	312.45	0.41	-67.31
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004976087	0	39	0.0	-45.90	301.58	0.39	-45.51
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004976088	0	39	0.0	-56.96	305.94	0.19	-56.77
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004976089	0	42	0.0	-46.51	318.69	0.95	-45.56
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004976090	0	39	0.0	-68.83	313.32	0.47	-68.36
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004976091	0	39	0.0	-63.25	312.84	1.47	-61.78
CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004976093	0	38	0.0	-59.00	303.34	1.52	-57.48
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004976094	0	40	0.0	-37.27	324.94	2.34	-34.93
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004976098	0	41	0.0	-46.74	315.31	0.18	-46.56
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004976099	0	40	0.0	-42.20	316.32	1.59	-40.61
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004976101	0	40	0.0	-47.79	325.03	-0.17	-47.96
CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004976102	0	37	0.0	-64.09	299.51	-0.62	-64.71
CCCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004976104	0	40	0.0	-71.62	326.68	2.12	-69.50
CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004976105	0	38	0.0	-61.39	307.88	-0.71	-62.10
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004976106	0	40	0.0	-57.33	310.41	-0.50	-57.83
CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004976107	0	34	0.0	-47.00	280.03	-0.89	-47.89
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004976109	0	36	0.0	-80.28	310.60	-0.20	-80.48
CCCCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004976110	0	41	0.0	-48.87	330.48	-1.40	-50.27
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004976111	0	36	0.0	-45.99	304.85	-0.76	-46.75
CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004976112	0	39	0.0	-52.85	325.86	2.25	-50.60
CCCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004976113	0	40	0.0	-58.63	323.86	2.02	-56.61
CCCCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004976114	0	43	0.0	-40.27	319.33	0.31	-39.96
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004976115	1	32	0.0	-55.77	283.61	-4.41	-60.18
CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004976116	0	33	0.0	-58.13	288.62	-0.53	-58.66
CCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004976117	0	40	0.0	-57.24	313.59	1.70	-55.54
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCC	REAL250004976118	0	40	0.0	-53.77	327.59	1.98	-51.79
CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004976119	0	42	0.0	-68.00	319.51	0.92	-67.08
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004976121	0	39	0.0	-53.27	313.34	1.31	-51.96
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004976122	0	39	0.0	-89.25	335.05	-0.32	-89.57
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004976123	0	41	0.0	-88.18	338.58	1.79	-86.39
CCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004976124	0	37	0.0	-35.09	288.95	1.99	-33.10
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004976125	0	37	0.0	-59.15	292.32	0.85	-58.30
CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004976126	0	37	0.0	-47.67	298.71	1.55	-46.12
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004976127	0	35	0.0	-85.84	317.53	-1.30	-87.14
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004976130	0	36	0.0	-86.69	309.77	1.07	-85.62
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004976132	1	38	0.0	-45.36	306.47	0.28	-45.08
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004976135	1	40	0.0	-39.58	329.94	3.14	-36.44
CCCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004976136	0	41	0.0	-43.52	320.95	1.87	-41.65
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004976138	0	42	0.0	-42.49	345.72	2.60	-39.89
CCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004976139	0	41	0.0	-75.51	336.76	1.12	-74.39
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004976141	0	39	0.0	-40.30	324.53	1.84	-38.46
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004976142	0	36	0.0	-76.52	309.78	1.05	-75.47
CCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004976143	0	38	0.0	-73.01	315.26	0.34	-72.67
CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004976148	0	39	0.0	-63.23	309.51	1.46	-61.77
CCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250004976150	1	38	0.0	-48.02	305.72	0.13	-47.89
CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004976151	0	40	0.0	-65.38	318.68	2.09	-63.29
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004976152	0	33	0.0	-65.51	288.18	-4.17	-69.68
CCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004976153	0	38	0.0	-62.78	305.26	-1.38	-64.16
CCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004976154	0	39	0.0	-59.45	305.95	0.22	-59.23
CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004976156	0	38	0.0	-51.80	311.36	1.23	-50.57
CCCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004976157	0	40	0.0	-51.85	310.74	-0.46	-52.31
CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004976158	1	36	0.0	-47.47	313.51	-0.02	-47.49
CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004976160	1	36	0.0	-47.48	313.51	-0.02	-47.50
CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004976161	1	38	0.0	-44.30	302.90	0.34	-43.96
CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004976162	0	42	0.0	-68.07	331.78	2.17	-65.90
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004976163	1	40	0.0	-42.33	324.06	3.68	-38.65
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004976164	0	34	0.0	-64.00	283.91	-0.54	-64.54
CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004976166	0	42	0.0	-70.71	331.94	2.20	-68.51
CCCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004976167	0	40	0.0	-69.96	326.07	1.10	-68.86
CCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004976168	1	31	0.0	-40.49	274.71	0.01	-40.48
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004976169	1	36	0.0	-46.63	302.45	-2.18	-48.81
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC	REAL250004976170	1	38	0.0	-44.40	311.77	0.30	-44.10
CCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004976172	0	39	0.0	-49.89	309.45	1.44	-48.45
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004976173	0	39	0.0	-59.38	325.79	1.48	-57.90
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004976174	0	39	0.0	-53.82	305.57	1.12	-52.70
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004976175	0	39	0.0	-43.53	305.55	1.37	-42.16
CCCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004976176	0	39	0.0	-50.13	306.98	1.76	-48.37
CCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004976178	0	42	0.0	-65.27	346.84	2.56	-62.71
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004976180	0	39	0.0	-77.00	312.45	0.42	-76.58
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004976181	0	39	0.0	-59.39	305.93	0.22	-59.17
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004976182	0	38	0.0	-41.18	303.02	0.11	-41.07
CCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004976185	0	37	0.0	-39.80	300.88	-0.66	-40.46
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004976188	1	32	0.0	-80.63	296.02	-2.06	-82.69
CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004976189	0	38	0.0	-62.28	306.36	-0.27	-62.55
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004976192	0	42	0.0	-42.47	345.75	2.59	-39.88
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004976194	0	39	0.0	-43.02	331.10	0.82	-42.20
C=CCC1(C(=O)[N-]S(=O)(=O)CCCC)CCC[NH2+]1	REAL250004976196	0	40	0.0	-44.61	321.68	2.54	-42.07
CCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004976197	0	45	0.0	-50.71	331.95	1.48	-49.23
CCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004976199	0	39	0.0	-38.45	303.76	1.44	-37.01
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004976202	0	33	0.0	-80.04	292.71	-0.84	-80.88
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004976203	0	40	0.0	-59.68	323.98	3.36	-56.32
CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004976204	0	37	0.0	-44.71	296.90	1.06	-43.65
CCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004976205	0	33	0.0	-56.47	279.78	0.02	-56.45
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004976206	0	38	0.0	-60.92	304.82	-1.69	-62.61
CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004976207	0	40	0.0	-42.04	328.71	0.49	-41.55
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004976208	0	42	0.0	-61.34	342.55	-2.17	-63.51
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004976209	0	42	0.0	-42.49	345.73	2.60	-39.89
CCCCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004976211	0	42	0.0	-37.81	334.96	2.38	-35.43
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004976212	0	40	0.0	-78.81	329.92	3.11	-75.70
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004976213	0	40	0.0	-70.71	324.31	3.05	-67.66
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004976214	1	45	0.0	-44.09	349.06	1.91	-42.18
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004976217	0	37	0.0	-59.05	303.80	1.13	-57.92
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004976219	0	38	0.0	-68.29	297.21	-0.10	-68.39
CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004976220	0	37	0.0	-58.95	305.82	1.33	-57.62
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004976222	0	36	0.0	-71.09	300.93	0.83	-70.26
CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004976223	0	40	0.0	-46.50	325.81	2.41	-44.09
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004976224	0	34	0.0	-69.22	300.11	-1.73	-70.95
CCCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004976228	0	44	0.0	-38.98	339.14	2.43	-36.55
CCCCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004976229	1	39	0.0	-44.69	329.67	0.48	-44.21
CCCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004976230	0	40	0.0	-61.09	323.65	-0.29	-61.38
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004976231	1	41	0.0	-43.78	325.66	0.68	-43.10
CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004976232	0	38	0.0	-40.49	311.92	1.58	-38.91
CCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC	REAL250004976234	0	38	0.0	-39.51	311.02	1.42	-38.09
CCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004976236	0	37	0.0	-69.03	303.80	0.03	-69.00
CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004976237	0	39	0.0	-56.68	308.21	1.33	-55.35
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004976238	0	35	0.0	-84.62	309.33	-2.54	-87.16
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004976239	0	34	0.0	-64.00	283.91	-0.54	-64.54
CCCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004976241	0	40	0.0	-38.02	331.36	3.00	-35.02
CCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004976242	0	37	0.0	-44.91	297.92	-0.78	-45.69
CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004976244	0	39	0.0	-65.40	315.70	1.54	-63.86
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004976245	0	37	0.0	-81.44	312.86	2.34	-79.10
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC	REAL250004976247	1	39	0.0	-44.92	324.59	0.86	-44.06
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004976248	0	34	0.0	-63.99	283.91	-0.54	-64.53
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004976249	0	41	0.0	-39.84	316.43	0.59	-39.25
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004976250	0	39	0.0	-54.87	305.49	1.22	-53.65
CCCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004976252	0	43	0.0	-61.58	347.39	1.80	-59.78
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004976254	0	39	0.0	-48.42	304.61	1.53	-46.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004976256	0	36	0.0	-42.93	301.28	1.10	-41.83
CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004976257	0	39	0.0	-69.59	303.16	1.22	-68.37
CCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004976258	0	39	0.0	-40.48	313.16	1.56	-38.92
CCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004976259	0	39	0.0	-54.58	302.86	1.30	-53.28
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004976260	0	35	0.0	-68.27	305.11	-0.78	-69.05
CCCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004976261	0	38	0.0	-66.03	315.50	1.43	-64.60
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004976262	0	38	0.0	-84.13	330.83	-1.78	-85.91
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004976263	0	39	0.0	-85.40	327.45	1.79	-83.61
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004976267	1	41	0.0	-44.54	329.34	0.82	-43.72
CCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004976268	0	39	0.0	-55.68	308.55	0.26	-55.42
CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004976269	0	40	0.0	-60.83	308.14	1.58	-59.25
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004976270	0	41	0.0	-39.86	316.43	0.59	-39.27
CCCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004976271	0	42	0.0	-38.77	333.49	2.08	-36.69
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004976272	1	31	0.0	-39.35	274.93	0.04	-39.31
CCCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004976273	0	43	0.0	-58.31	337.36	2.84	-55.47
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004976275	1	39	0.0	-51.85	312.53	0.50	-51.35
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004976276	1	42	0.0	-50.59	321.21	1.16	-49.43
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004976278	1	37	0.0	-45.06	303.50	-1.84	-46.90
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004976279	0	37	0.0	-43.56	318.31	1.62	-41.94
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004976280	0	41	0.0	-41.15	321.03	0.74	-40.41
CCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004976281	0	42	0.0	-57.81	332.01	2.45	-55.36
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004976282	0	39	0.0	-89.16	331.28	1.85	-87.31
CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004976283	1	38	0.0	-54.25	324.24	-0.44	-54.69
CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004976285	0	42	0.0	-63.46	331.64	1.28	-62.18
CCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004976287	0	34	0.0	-39.42	280.03	-2.64	-42.06
CCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004976288	1	35	0.0	-42.97	279.98	-0.62	-43.59
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004976289	0	36	0.0	-40.27	300.82	-2.08	-42.35
CCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004976290	0	37	0.0	-58.79	300.60	1.51	-57.28
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004976291	0	38	0.0	-43.38	319.52	-0.36	-43.74
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004976292	1	39	0.0	-52.73	306.85	0.42	-52.31
CCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004976294	0	39	0.0	-59.23	308.33	0.94	-58.29
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004976295	0	35	0.0	-43.16	300.60	-2.32	-45.48
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004976296	0	42	0.0	-61.23	316.86	1.48	-59.75
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004976297	0	35	0.0	-75.69	304.79	-0.75	-76.44
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004976299	1	35	0.0	-77.56	313.47	-1.24	-78.80
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004976300	0	40	0.0	-54.89	318.47	-0.78	-55.67
CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004976301	0	42	0.0	-57.85	332.01	2.45	-55.40
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004976302	1	42	0.0	-51.79	330.40	0.92	-50.87
CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004976304	0	38	0.0	-74.06	316.16	-1.48	-75.54
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004976305	1	37	0.0	-55.55	307.91	-1.74	-57.29
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004976306	0	42	0.0	-58.27	319.63	0.88	-57.39
CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004976307	0	42	0.0	-72.18	329.50	1.80	-70.38
CCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004976308	0	42	0.0	-53.04	329.82	1.38	-51.66
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004976309	0	36	0.0	-62.78	304.58	0.81	-61.97
CCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004976310	0	37	0.0	-75.28	304.55	-0.88	-76.16
CCCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004976311	0	37	0.0	-74.34	310.14	1.32	-73.02
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004976315	0	40	0.0	-59.83	317.17	1.60	-58.23
CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004976316	0	39	0.0	-59.17	316.30	1.68	-57.49
CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004976317	0	43	0.0	-66.67	332.65	-0.82	-67.49
CCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004976318	0	43	0.0	-81.47	346.76	0.76	-80.71
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC	REAL250004976319	1	38	0.0	-44.42	311.77	0.30	-44.12
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004976322	1	43	0.0	-43.77	341.41	1.85	-41.92
CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004976323	0	40	0.0	-68.91	320.87	-1.38	-70.29
CCCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004976324	0	42	0.0	-56.99	330.83	1.94	-55.05
CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004976326	0	40	0.0	-52.48	323.78	0.00	-52.48
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004976327	1	43	0.0	-48.59	320.76	-0.58	-49.17
CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004976328	1	37	0.0	-50.55	301.80	-3.54	-54.09
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004976329	0	42	0.0	-38.43	326.14	2.13	-36.30
CCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004976330	0	35	0.0	-46.14	290.26	-1.40	-47.54
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004976331	0	43	0.0	-60.47	324.71	2.26	-58.21
CCCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004976332	0	42	0.0	-37.57	345.89	3.49	-34.08
CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004976333	1	45	0.0	-44.09	349.05	1.91	-42.18
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004976338	0	37	0.0	-65.63	309.12	-0.64	-66.27
CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004976339	0	40	0.0	-81.25	314.42	0.74	-80.51
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004976340	0	45	0.0	-42.11	350.22	2.19	-39.92
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004976341	0	33	0.0	-45.29	294.75	0.02	-45.27
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004976342	1	43	0.0	-38.52	341.21	0.42	-38.10
CCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004976343	0	37	0.0	-68.96	309.32	0.39	-68.57
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004976344	0	40	0.0	-60.21	322.17	1.98	-58.23
CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004976345	0	40	0.0	-43.27	308.08	1.69	-41.58
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004976347	0	40	0.0	-58.39	316.54	0.53	-57.86
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004976348	0	33	0.0	-51.80	289.11	-0.95	-52.75
CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004976349	0	43	0.0	-38.21	340.54	2.79	-35.42
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004976350	0	40	0.0	-39.68	316.02	1.99	-37.69
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004976351	0	45	0.0	-40.18	341.73	2.09	-38.09
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004976352	0	39	0.0	-61.27	312.57	1.35	-59.92
CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004976353	0	42	0.0	-71.67	323.67	1.28	-70.39
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004976354	0	40	0.0	-38.18	325.15	2.29	-35.89
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004976356	1	36	0.0	-50.83	304.26	0.30	-50.53
CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004976357	1	37	0.0	-48.76	307.52	-1.78	-50.54
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004976358	0	43	0.0	-60.54	335.37	2.30	-58.24
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004976360	1	40	0.0	-46.36	321.30	-1.03	-47.39
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004976361	1	39	0.0	-62.45	328.92	-0.29	-62.74
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004976362	0	39	0.0	-42.34	302.00	1.48	-40.86
CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004976363	0	37	0.0	-39.12	306.89	0.30	-38.82
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004976364	0	39	0.0	-61.23	312.56	1.35	-59.88
CCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004976365	0	33	0.0	-74.13	295.29	-0.66	-74.79
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004976366	0	36	0.0	-39.91	299.32	1.07	-38.84
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCC)C[NH2+]C1	REAL250004976367	0	37	0.0	-59.09	306.50	0.69	-58.40
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004976368	0	40	0.0	-85.15	329.93	3.11	-82.04
CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004976369	0	42	0.0	-60.18	327.44	1.73	-58.45
C=CC1(CC(=O)[N-]S(=O)(=O)CCCC)CC[NH2+]CC1	REAL250004976370	0	43	0.0	-66.07	326.53	1.96	-64.11
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004976371	0	43	0.0	-41.13	334.76	2.38	-38.75
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004976372	0	39	0.0	-42.11	306.64	1.56	-40.55
CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004976373	0	35	0.0	-45.57	312.27	1.28	-44.29
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004976374	0	43	0.0	-42.62	333.80	2.38	-40.24
CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004976375	0	43	0.0	-38.95	336.53	2.67	-36.28
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004976376	0	33	0.0	-49.04	287.48	-1.01	-50.05
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004976377	0	43	0.0	-63.90	346.69	2.84	-61.06
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004976379	1	43	0.0	-45.96	330.45	1.77	-44.19
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004976380	0	39	0.0	-39.41	313.14	1.53	-37.88
CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004976381	0	35	0.0	-51.82	304.99	-1.06	-52.88
CCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004976382	1	38	0.0	-48.25	298.47	-0.07	-48.32
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004976383	0	40	0.0	-40.72	320.84	1.91	-38.81
CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004976385	0	36	0.0	-52.74	297.63	0.83	-51.91
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004976386	0	39	0.0	-44.67	305.62	1.31	-43.36
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004976387	0	43	0.0	-49.83	338.40	2.54	-47.29
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004976388	1	36	0.0	-49.54	305.94	0.11	-49.43
CCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004976389	0	36	0.0	-67.01	305.52	-1.84	-68.85
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004976390	0	41	0.0	-47.31	341.83	0.40	-46.91
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004976391	0	37	0.0	-42.90	301.73	1.60	-41.30
CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004976392	0	41	0.0	-70.97	335.21	2.63	-68.34
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004976393	0	42	0.0	-81.15	330.73	1.18	-79.97
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004976394	1	42	0.0	-49.23	307.01	1.18	-48.05
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004976395	0	45	0.0	-52.26	337.63	2.26	-50.00
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004976396	0	40	0.0	-45.06	308.51	1.85	-43.21
CCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004976398	0	37	0.0	-68.00	309.14	0.36	-67.64
CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004976400	0	39	0.0	-72.27	320.08	0.74	-71.53
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC)CC[NH2+]CC1	REAL250004976401	0	41	0.0	-55.56	327.27	2.67	-52.89
CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004976404	0	41	0.0	-74.72	334.28	-0.87	-75.59
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004976406	1	35	0.0	-38.45	301.92	-1.10	-39.55
CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004976407	0	43	0.0	-58.65	341.36	2.72	-55.93
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004976410	0	40	0.0	-61.08	329.98	1.15	-59.93
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004976411	0	39	0.0	-37.45	312.83	1.73	-35.72
CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004976412	0	40	0.0	-43.54	308.69	1.40	-42.14
CCCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004976413	0	40	0.0	-70.01	312.49	2.45	-67.56
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004976415	0	40	0.0	-62.49	316.60	1.63	-60.86
CCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004976416	0	38	0.0	-63.30	308.68	0.31	-62.99
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004976417	0	42	0.0	-60.82	344.15	2.29	-58.53
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004976418	1	40	0.0	-50.28	315.40	0.97	-49.31
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004976419	0	39	0.0	-76.97	332.15	1.65	-75.32
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004976420	0	39	0.0	-67.72	312.45	0.41	-67.31
CCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004976423	0	43	0.0	-71.74	338.80	1.34	-70.40
CCCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004976424	0	39	0.0	-65.14	312.30	1.22	-63.92
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004976425	0	39	0.0	-40.58	314.25	1.27	-39.31
CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004976426	0	39	0.0	-40.48	314.25	1.28	-39.20
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004976427	0	37	0.0	-49.30	301.99	-1.46	-50.76
CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004976428	0	36	0.0	-69.66	305.98	0.52	-69.14
CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004976429	0	42	0.0	-57.42	329.92	1.70	-55.72
CCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004976430	0	41	0.0	-55.48	321.95	1.10	-54.38
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004976431	0	42	0.0	-57.66	324.01	2.03	-55.63
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004976432	0	43	0.0	-40.21	336.87	2.64	-37.57
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004976433	1	39	0.0	-45.54	311.75	0.82	-44.72
CCCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004976434	0	40	0.0	-59.33	321.37	1.65	-57.68
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004976435	1	42	0.0	-45.28	336.95	1.18	-44.10
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004976436	1	43	0.0	-47.92	339.37	2.03	-45.89
CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004976437	0	43	0.0	-46.32	323.00	1.20	-45.12
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004976440	0	43	0.0	-56.75	342.12	1.57	-55.18
CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004976441	0	39	0.0	-48.16	310.36	1.20	-46.96
CCCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004976442	0	43	0.0	-82.74	332.42	1.12	-81.62
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004976444	0	40	0.0	-43.48	315.65	2.06	-41.42
CCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004976445	0	39	0.0	-66.10	312.77	0.27	-65.83
CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004976446	0	41	0.0	-70.42	320.01	2.44	-67.98
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004976448	1	42	0.0	-46.66	344.57	-0.46	-47.12
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004976449	1	39	0.0	-46.60	324.30	-1.22	-47.82
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004976450	0	39	0.0	-41.40	314.13	1.22	-40.18
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004976451	1	43	0.0	-46.72	339.27	-0.25	-46.97
CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004976452	0	36	0.0	-57.06	306.31	-4.16	-61.22
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004976453	0	37	0.0	-68.43	306.12	-1.83	-70.26
CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004976454	0	39	0.0	-65.74	309.50	1.44	-64.30
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004976455	1	41	0.0	-42.17	318.14	0.78	-41.39
CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004976457	0	36	0.0	-42.80	303.75	1.07	-41.73
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004976458	0	43	0.0	-53.52	327.24	1.13	-52.39
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004976459	0	39	0.0	-67.71	312.45	0.41	-67.30
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004976460	0	40	0.0	-73.72	321.24	-0.30	-74.02
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004976461	0	43	0.0	-60.13	330.29	2.00	-58.13
CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004976463	0	39	0.0	-62.19	313.63	1.49	-60.70
CCCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004976464	0	42	0.0	-76.82	322.60	0.87	-75.95
CCCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004976465	0	40	0.0	-71.09	329.74	-0.80	-71.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004976469	0	35	0.0	-82.36	305.70	-0.85	-83.21
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004976470	0	40	0.0	-54.85	324.22	3.01	-51.84
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004976471	0	42	0.0	-51.83	344.34	2.91	-48.92
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004976472	0	43	0.0	-58.08	318.60	1.57	-56.51
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004976473	0	41	0.0	-37.19	327.09	0.37	-36.82
CCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004976474	1	32	0.0	-82.51	287.20	-1.61	-84.12
CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004976475	1	43	0.0	-45.85	322.64	1.72	-44.13
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004976476	0	42	0.0	-54.11	328.30	1.29	-52.82
CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004976477	0	40	0.0	-60.10	314.86	2.12	-57.98
CCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004976479	0	40	0.0	-70.49	318.44	-0.11	-70.60
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004976480	0	40	0.0	-42.57	304.70	1.07	-41.50
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004976481	0	43	0.0	-74.23	336.57	2.47	-71.76
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004976482	0	40	0.0	-42.54	319.33	2.74	-39.80
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004976485	1	43	0.0	-51.76	311.49	1.11	-50.65
CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004976486	1	37	0.0	-54.49	307.65	0.68	-53.81
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004976488	0	39	0.0	-68.83	330.30	0.06	-68.77
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004976489	0	42	0.0	-89.04	343.71	2.08	-86.96
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004976490	0	40	0.0	-63.64	324.20	-0.26	-63.90
CCCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004976491	0	40	0.0	-71.92	325.25	-1.13	-73.05
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004976492	0	42	0.0	-49.35	343.23	2.95	-46.40
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004976493	0	41	0.0	-42.82	324.85	0.72	-42.10
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004976494	0	37	0.0	-47.81	298.17	-0.04	-47.85
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004976495	0	33	0.0	-68.78	291.45	-2.72	-71.50
CCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004976495	1	33	0.0	-85.05	291.35	-2.71	-87.76
CCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004976496	0	39	0.0	-37.55	309.80	1.74	-35.81
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004976497	0	40	0.0	-68.24	315.65	1.63	-66.61
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004976498	0	38	0.0	-39.86	300.11	0.21	-39.65
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004976499	0	38	0.0	-41.22	303.02	0.11	-41.11
CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004976500	0	39	0.0	-37.54	309.79	1.74	-35.80
CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004976501	0	37	0.0	-47.62	305.39	0.97	-46.65
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004976503	0	41	0.0	-41.50	325.02	0.87	-40.63
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004976504	0	39	0.0	-49.84	309.45	1.44	-48.40
CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004976505	0	43	0.0	-63.22	331.40	2.24	-60.98
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004976506	1	35	0.0	-50.29	308.41	-0.09	-50.38
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004976507	1	35	0.0	-79.53	313.06	-1.31	-80.84
CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004976508	0	37	0.0	-66.40	302.67	1.27	-65.13
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004976509	0	40	0.0	-56.27	322.72	1.60	-54.67
CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004976510	0	42	0.0	-42.38	317.68	2.57	-39.81
CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004976511	0	40	0.0	-44.41	319.83	2.37	-42.04
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004976512	0	37	0.0	-43.87	292.79	-1.91	-45.78
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004976513	0	42	0.0	-67.51	324.34	1.51	-66.00
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004976514	1	40	0.0	-46.01	318.69	1.48	-44.53
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004976515	1	37	0.0	-43.38	298.84	1.45	-41.93
CCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004976517	0	35	0.0	-73.82	295.33	-2.42	-76.24
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004976520	0	40	0.0	-63.85	314.56	1.65	-62.20
CCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004976521	0	43	0.0	-62.16	327.15	2.47	-59.69
CCCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004976522	0	35	0.0	-63.26	316.18	-1.14	-64.40
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004976523	1	32	0.0	-78.02	296.46	-1.82	-79.84
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004976524	0	36	0.0	-69.15	309.25	-0.86	-70.01
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004976525	0	45	0.0	-54.82	348.03	2.63	-52.19
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004976526	0	44	0.0	-53.40	336.12	1.59	-51.81
CCCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004976529	0	43	0.0	-71.19	347.51	1.82	-69.37
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004976530	0	43	0.0	-72.89	336.27	2.50	-70.39
CCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004976531	0	39	0.0	-54.02	307.89	1.06	-52.96
CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004976532	0	43	0.0	-67.75	343.56	2.88	-64.87
CCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004976533	0	35	0.0	-67.48	290.36	-0.62	-68.10
CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004976534	0	35	0.0	-85.69	308.71	-0.84	-86.53
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004976535	0	38	0.0	-41.84	319.44	0.04	-41.80
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004976536	0	37	0.0	-57.30	299.84	0.06	-57.24
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004976537	0	37	0.0	-70.92	298.89	1.13	-69.79
CCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004976538	0	37	0.0	-68.66	305.20	-1.84	-70.50
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004976539	0	40	0.0	-59.22	317.96	-1.24	-60.46
CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004976540	0	40	0.0	-59.96	313.65	1.03	-58.93
CCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004976541	0	37	0.0	-68.99	297.99	1.46	-67.53
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004976542	0	40	0.0	-55.70	317.40	1.65	-54.05
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004976543	0	37	0.0	-68.51	306.11	0.59	-67.92
CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004976544	0	45	0.0	-63.04	336.60	2.26	-60.78
CCCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004976545	0	40	0.0	-92.54	327.75	2.18	-90.36
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004976546	0	38	0.0	-45.19	303.58	-0.86	-46.05
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004976548	0	40	0.0	-64.45	318.93	0.76	-63.69
CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004976549	0	39	0.0	-61.50	315.25	1.52	-59.98
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004976550	1	34	0.0	-70.00	295.72	0.37	-69.63
CCCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004976551	0	40	0.0	-67.35	321.12	1.04	-66.31
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004976552	0	39	0.0	-53.85	309.08	1.09	-52.76
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004976553	0	40	0.0	-59.48	320.35	0.67	-58.81
CCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004976554	0	39	0.0	-65.85	313.88	0.31	-65.54
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004976555	0	37	0.0	-54.50	299.11	1.08	-53.42
CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004976556	0	40	0.0	-70.62	308.58	1.85	-68.77
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004976557	0	37	0.0	-55.25	303.70	1.16	-54.09
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004976558	0	39	0.0	-52.96	319.74	1.16	-51.80
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004976559	0	42	0.0	-59.12	330.21	1.67	-57.45
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004976560	0	36	0.0	-75.04	300.46	-0.09	-75.13
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004976561	0	36	0.0	-68.91	303.92	-0.03	-68.94
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004976562	0	41	0.0	-59.69	329.39	1.21	-58.48
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004976563	0	36	0.0	-37.22	306.76	1.12	-36.10
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004976564	0	39	0.0	-41.22	320.87	-1.12	-42.34
CCCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004976565	0	40	0.0	-51.62	313.92	0.85	-50.77
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004976567	1	40	0.0	-46.24	317.81	-0.84	-47.08
CCCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004976568	0	44	0.0	-81.13	346.02	-1.40	-82.53
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004976570	1	37	0.0	-39.22	300.29	-0.40	-39.62
CCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004976571	0	41	0.0	-77.68	330.84	-0.93	-78.61
CCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004976572	0	37	0.0	-40.87	295.69	1.25	-39.62
CCCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004976573	0	40	0.0	-42.90	324.99	-0.05	-42.95
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004976574	0	40	0.0	-41.21	328.41	0.12	-41.09
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004976575	1	40	0.0	-48.39	316.51	1.61	-46.78
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004976576	0	36	0.0	-81.14	314.33	-1.04	-82.18
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250004976577	0	42	0.0	-69.27	343.90	1.86	-67.41
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004976578	0	40	0.0	-50.05	338.35	1.72	-48.33
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250004976579	0	42	0.0	-62.30	338.62	1.63	-60.67
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004976580	0	40	0.0	-58.83	335.12	1.85	-56.98
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004976581	0	40	0.0	-42.70	330.91	2.62	-40.08
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004976582	0	39	0.0	-67.35	330.22	1.20	-66.15
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004976583	1	36	0.0	-46.82	307.90	0.45	-46.37
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250004976584	1	42	0.0	-46.27	341.54	1.79	-44.48
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004976585	0	42	0.0	-72.74	351.72	2.00	-70.74
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)C=C1	REAL250004976586	1	39	0.0	-45.34	326.75	1.20	-44.14
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250004976588	0	36	0.0	-44.09	308.91	1.74	-42.35
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)C=C1	REAL250004976590	0	39	0.0	-56.53	330.47	2.29	-54.24
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004976591	0	39	0.0	-44.34	325.88	1.27	-43.07
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004976592	0	40	0.0	-56.00	330.94	2.44	-53.56
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250004976593	0	42	0.0	-40.52	347.76	3.11	-37.41
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004976594	0	40	0.0	-40.42	340.58	3.30	-37.12
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004976595	1	36	0.0	-47.06	308.29	0.38	-46.68
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=C1	REAL250004976596	0	39	0.0	-42.97	325.79	2.24	-40.73
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250004976597	1	42	0.0	-45.77	342.85	2.12	-43.65
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004976598	0	40	0.0	-42.58	330.90	2.63	-39.95
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004976599	1	36	0.0	-47.07	308.29	0.38	-46.69
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250004976600	1	42	0.0	-45.81	342.85	2.13	-43.68
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC)C=C1	REAL250004976601	0	39	0.0	-42.48	330.59	2.59	-39.89
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004976602	0	40	0.0	-67.22	335.09	1.62	-65.60
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCC)C=C1	REAL250004976603	1	42	0.0	-45.81	348.24	1.96	-43.85
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=C1	REAL250004976604	0	39	0.0	-42.98	325.79	2.25	-40.73
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004976605	0	39	0.0	-62.53	326.11	1.10	-61.43
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004976606	0	39	0.0	-44.36	325.88	1.27	-43.09
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004976607	0	39	0.0	-44.33	325.88	1.27	-43.06
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004976608	1	40	0.0	-49.56	332.48	1.74	-47.82
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250004976609	0	42	0.0	-65.62	348.20	1.94	-63.68
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004976610	0	42	0.0	-41.94	341.15	1.90	-40.04
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)C=C1	REAL250004976611	1	39	0.0	-45.46	326.74	1.19	-44.27
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004976612	0	40	0.0	-50.57	334.06	2.11	-48.46
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004976613	0	38	0.0	-44.39	336.34	3.09	-41.30
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]CC)C=C1	REAL250004976614	0	42	0.0	-41.08	347.48	3.08	-38.00
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)C=C1	REAL250004976615	0	42	0.0	-57.46	347.86	2.97	-54.49
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)C=C1	REAL250004976616	0	42	0.0	-42.64	344.60	2.96	-39.68
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004976617	0	40	0.0	-65.96	334.48	1.59	-64.37
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004976618	0	42	0.0	-63.75	342.41	1.71	-62.04
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004976619	1	40	0.0	-45.93	337.43	2.08	-43.85
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250004976620	0	42	0.0	-69.08	347.40	1.72	-67.36
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=C1	REAL250004976621	0	39	0.0	-42.84	325.81	2.25	-40.59
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=C1	REAL250004976622	0	40	0.0	-48.20	336.54	3.18	-45.02
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004976623	0	38	0.0	-65.99	325.93	2.33	-63.66
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004976624	1	40	0.0	-45.51	339.98	1.73	-43.78
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC)C=C1	REAL250004976625	0	42	0.0	-54.30	352.15	3.14	-51.16
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)C=C1	REAL250004976628	0	42	0.0	-43.26	344.33	2.07	-41.19
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)C=C1	REAL250004976629	0	42	0.0	-43.28	344.33	2.07	-41.21
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC)C=C1	REAL250004976631	1	42	0.0	-45.83	348.24	1.96	-43.87
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004976632	0	37	0.0	-64.06	319.08	1.17	-62.89
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C12CC(C1)C[NH2+]2	REAL250004976633	0	35	0.0	-49.35	306.77	1.99	-47.36
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976634	0	36	0.0	-67.40	309.27	0.91	-66.49
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004976635	0	34	0.0	-48.18	303.71	0.78	-47.40
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976636	0	36	0.0	-60.83	304.55	0.66	-60.17
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C1	REAL250004976637	0	35	0.0	-78.90	311.40	1.34	-77.56
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976638	0	34	0.0	-56.43	300.48	0.88	-55.55
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004976639	0	35	0.0	-43.37	305.74	2.48	-40.89
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004976640	0	35	0.0	-40.14	299.11	2.21	-37.93
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CCC[NH2+]1	REAL250004976641	0	34	0.0	-41.47	296.99	1.75	-39.72
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976642	0	33	0.0	-65.52	295.59	0.30	-65.22
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976643	1	30	0.0	-46.01	273.65	-0.52	-46.53
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976644	1	36	0.0	-45.04	306.90	0.89	-44.15
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976645	0	36	0.0	-70.78	317.09	1.09	-69.69
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976646	1	33	0.0	-44.43	292.10	0.29	-44.14
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976648	0	30	0.0	-43.04	274.28	0.82	-42.22
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976650	0	33	0.0	-55.23	295.83	1.38	-53.85
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004976651	0	35	0.0	-42.42	306.32	2.35	-40.07
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976652	0	33	0.0	-42.64	291.24	0.33	-42.31
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC[NH2+]C1	REAL250004976653	0	34	0.0	-57.33	297.31	1.49	-55.84
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976654	0	36	0.0	-39.74	313.13	2.18	-37.56
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976655	0	34	0.0	-39.78	305.94	2.38	-37.40
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976656	1	30	0.0	-46.05	273.65	-0.52	-46.57
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976657	0	33	0.0	-41.95	291.16	1.35	-40.60
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976658	1	36	0.0	-44.62	308.22	1.24	-43.38
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1CCC[NH2+]1	REAL250004976659	0	34	0.0	-41.50	297.00	1.73	-39.77
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976660	1	30	0.0	-45.73	273.26	-0.45	-46.18
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976661	1	36	0.0	-44.63	308.22	1.23	-43.40
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004976662	0	35	0.0	-69.72	309.19	2.33	-67.39
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976663	0	33	0.0	-41.66	295.96	1.68	-39.98
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C1	REAL250004976664	0	34	0.0	-65.41	300.45	0.71	-64.70
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976665	1	36	0.0	-44.82	313.60	1.05	-43.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976666	0	33	0.0	-41.90	291.16	1.36	-40.54
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976667	0	33	0.0	-60.74	291.49	0.19	-60.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976668	0	33	0.0	-42.60	291.24	0.33	-42.27
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976669	0	33	0.0	-42.65	291.24	0.33	-42.32
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CCC1	REAL250004976670	1	34	0.0	-51.50	297.79	0.85	-50.65
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976671	0	34	0.0	-61.80	307.89	-0.15	-61.95
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976672	0	36	0.0	-64.49	313.56	1.03	-63.46
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976673	0	36	0.0	-40.25	306.52	0.90	-39.35
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976674	1	33	0.0	-44.41	292.10	0.29	-44.12
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C[NH2+]C1	REAL250004976676	0	34	0.0	-54.45	298.84	1.22	-53.23
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976677	0	34	0.0	-63.22	306.42	-0.42	-63.64
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976678	0	32	0.0	-43.79	301.71	2.17	-41.62
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976679	0	36	0.0	-40.31	312.84	2.19	-38.12
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976680	0	36	0.0	-55.85	313.23	2.06	-53.79
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976681	0	36	0.0	-41.47	310.01	2.04	-39.43
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C1	REAL250004976682	0	34	0.0	-65.47	300.46	0.71	-64.76
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976683	0	36	0.0	-61.72	307.77	0.82	-60.90
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC1	REAL250004976684	1	34	0.0	-47.30	299.65	1.02	-46.28
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976685	0	36	0.0	-67.02	312.76	0.81	-66.21
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976686	0	33	0.0	-41.91	291.16	1.35	-40.56
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004976687	0	34	0.0	-49.70	302.43	2.09	-47.61
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CC[NH2+]C1	REAL250004976688	0	32	0.0	-65.86	291.29	1.44	-64.42
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CCC[NH2+]C1	REAL250004976689	0	35	0.0	-65.34	306.48	2.34	-63.00
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976690	1	34	0.0	-44.37	305.34	0.83	-43.54
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976693	0	36	0.0	-52.86	317.52	2.23	-50.63
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC=CC1	REAL250004976694	1	35	0.0	-50.93	308.05	1.29	-49.64
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976695	0	33	0.0	-66.15	302.06	0.34	-65.81
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=C(F)C=C3)C[C@@H]12	REAL250004976697	0	35	0.0	-67.35	312.70	1.43	-65.92
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976702	0	36	0.0	-41.75	309.69	1.13	-40.62
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976703	0	36	0.0	-41.75	309.69	1.13	-40.62
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976705	1	36	0.0	-44.83	313.60	1.05	-43.78
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976706	0	31	0.0	-62.66	284.44	0.26	-62.40
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=C(F)C=C3)C[C@H]12	REAL250004976707	0	35	0.0	-75.61	311.45	1.46	-74.15
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1C=CC[NH2+]C1	REAL250004976708	0	35	0.0	-57.64	306.70	2.13	-55.51
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C12CC(C1)C[NH2+]2	REAL250004976709	0	35	0.0	-52.14	305.67	1.96	-50.18
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976710	0	36	0.0	-72.01	308.16	0.87	-71.14
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)CC1	REAL250004976711	0	34	0.0	-52.60	302.61	0.74	-51.86
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976712	0	36	0.0	-45.71	303.76	0.89	-44.82
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)C1	REAL250004976713	0	35	0.0	-82.81	310.29	1.31	-81.50
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976714	0	34	0.0	-61.05	299.39	0.85	-60.20
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004976715	0	35	0.0	-48.35	301.49	2.06	-46.29
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004976716	0	35	0.0	-44.37	299.80	2.09	-42.28
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C1CCC[NH2+]1	REAL250004976717	0	34	0.0	-45.29	295.16	1.68	-43.61
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976718	0	33	0.0	-69.88	294.48	0.26	-69.62
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976719	1	30	0.0	-49.18	272.16	-0.49	-49.67
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976720	1	36	0.0	-47.73	307.11	1.20	-46.53
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976721	0	36	0.0	-75.33	315.98	1.05	-74.28
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976722	1	33	0.0	-48.04	291.00	0.25	-47.79
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976724	0	30	0.0	-46.38	273.17	0.79	-45.59
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976726	0	33	0.0	-59.13	294.73	1.34	-57.79
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004976727	0	35	0.0	-45.56	305.18	2.33	-43.23
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976728	0	33	0.0	-46.78	290.14	0.29	-46.49
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C1CC[NH2+]C1	REAL250004976729	0	34	0.0	-58.14	295.20	1.49	-56.65
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976730	0	36	0.0	-42.95	312.02	2.14	-40.81
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976731	0	34	0.0	-43.00	304.84	2.35	-40.65
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976732	1	30	0.0	-49.04	272.18	-0.49	-49.53
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976733	0	33	0.0	-45.35	290.06	1.32	-44.03
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976734	1	36	0.0	-48.13	306.20	0.86	-47.27
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)[C@@H]1CCC[NH2+]1	REAL250004976735	0	34	0.0	-44.87	295.92	1.71	-43.16
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976736	1	30	0.0	-49.62	272.55	-0.56	-50.18
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976737	1	36	0.0	-48.91	305.80	0.85	-48.06
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004976738	0	35	0.0	-74.52	307.99	2.31	-72.21
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976739	0	33	0.0	-44.97	294.85	1.64	-43.33
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)C1	REAL250004976740	0	34	0.0	-69.29	299.30	0.68	-68.61
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976741	1	36	0.0	-48.46	312.50	1.02	-47.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976742	0	33	0.0	-45.25	290.06	1.31	-43.94
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976743	0	33	0.0	-64.72	290.38	0.15	-64.57
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976744	0	33	0.0	-46.77	290.14	0.29	-46.48
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976745	0	33	0.0	-45.90	290.14	0.29	-45.61
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)CCC1	REAL250004976746	1	34	0.0	-53.97	296.73	0.79	-53.18
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976747	0	34	0.0	-65.79	306.79	-0.18	-65.97
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976748	0	36	0.0	-68.64	312.45	0.99	-67.65
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976749	0	36	0.0	-63.06	305.05	0.55	-62.51
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976750	1	33	0.0	-47.47	291.00	0.25	-47.22
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)C[NH2+]C1	REAL250004976752	0	34	0.0	-57.77	297.75	1.19	-56.58
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976753	0	34	0.0	-65.38	305.41	-0.44	-65.82
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976754	0	32	0.0	-46.86	300.60	2.13	-44.73
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976755	0	36	0.0	-43.59	311.74	2.15	-41.44
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976756	0	36	0.0	-59.85	312.12	2.03	-57.82
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976757	0	36	0.0	-44.74	308.86	1.99	-42.75
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)C1	REAL250004976758	0	34	0.0	-67.91	298.78	0.64	-67.27
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976759	0	36	0.0	-65.98	306.67	0.78	-65.20
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F)C1CC1	REAL250004976760	1	34	0.0	-50.48	298.57	0.98	-49.50
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976761	0	36	0.0	-71.62	311.66	0.77	-70.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976762	0	33	0.0	-45.24	290.05	1.32	-43.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)CC1	REAL250004976763	0	34	0.0	-52.22	300.80	2.24	-49.98
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C1=CC[NH2+]C1	REAL250004976764	0	32	0.0	-69.36	290.19	1.40	-67.96
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C1=CCC[NH2+]C1	REAL250004976765	0	35	0.0	-68.60	305.39	2.29	-66.31
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976766	1	34	0.0	-45.79	305.31	0.77	-45.02
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976769	0	36	0.0	-56.77	316.41	2.19	-54.58
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)CC=CC1	REAL250004976770	1	35	0.0	-53.36	306.95	1.26	-52.10
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976771	0	33	0.0	-69.58	300.95	0.31	-69.27
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3F)C[C@@H]12	REAL250004976773	0	35	0.0	-72.27	311.58	1.40	-70.87
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976778	0	36	0.0	-45.91	308.59	1.09	-44.82
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976779	0	36	0.0	-44.94	308.59	1.09	-43.85
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976781	1	36	0.0	-47.85	312.49	1.02	-46.83
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976782	0	31	0.0	-66.53	283.34	0.22	-66.31
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3F)C[C@H]12	REAL250004976783	0	35	0.0	-79.49	310.36	1.42	-78.07
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C1C=CC[NH2+]C1	REAL250004976784	0	35	0.0	-61.82	305.56	2.10	-59.72
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(F)F)[C@H]2C[C@H]21	REAL250004976785	0	28	0.0	-67.27	252.96	-1.60	-68.87
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CCC1CC2	REAL250004976786	1	34	0.0	-45.94	273.61	-0.73	-46.67
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004976787	0	30	0.0	-44.97	255.52	-0.48	-45.45
O=C([N-]S(=O)(=O)C(F)F)C12CCC1CC[NH2+]2	REAL250004976789	0	28	0.0	-43.37	246.71	-0.81	-44.18
O=C([N-]S(=O)(=O)C(F)F)C1C[NH2+]CC12CCCCC2	REAL250004976790	0	37	0.0	-55.87	293.69	0.46	-55.41
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]C1	REAL250004976792	0	34	0.0	-43.63	284.92	-1.12	-44.75
O=C([N-]S(=O)(=O)C(F)F)C12CCC(C[NH2+]1)C2	REAL250004976793	0	28	0.0	-43.56	247.19	-1.02	-44.58
O=C([N-]S(=O)(=O)C(F)F)C12CC1C[NH2+]CCC2	REAL250004976794	0	31	0.0	-61.05	264.12	-0.08	-61.13
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C(F)F	REAL250004976795	0	28	0.0	-37.78	258.16	-0.57	-38.35
O=C([N-]S(=O)(=O)C(F)F)C1CCC2CCCCC2[NH2+]1	REAL250004976796	0	37	0.0	-42.08	295.49	1.03	-41.05
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCCCC1	REAL250004976797	1	36	0.0	-43.41	285.91	0.00	-43.41
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976798	0	32	0.0	-62.01	265.06	-1.86	-63.87
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976799	0	33	0.0	-39.82	263.64	-1.36	-41.18
[NH3+]C1CC2=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C2C1	REAL250004976801	0	31	0.0	-83.69	281.91	0.14	-83.55
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004976802	0	34	0.0	-53.14	284.95	-1.37	-54.51
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976803	1	30	0.0	-53.74	281.37	-1.24	-54.98
CC(C)C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)[NH3+]	REAL250004976805	0	32	0.0	-48.52	265.03	-1.14	-49.66
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976806	0	35	0.0	-38.93	274.99	-1.02	-39.95
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976807	0	30	0.0	-63.34	257.51	-1.70	-65.04
O=C([N-]S(=O)(=O)C(F)F)C1CC12CCC[NH2+]C2	REAL250004976808	0	31	0.0	-46.40	267.52	-0.05	-46.45
CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]1	REAL250004976809	0	30	0.0	-42.43	256.19	0.00	-42.43
O=C(CCNC(=O)C1CCC[NH2+]1)[N-]S(=O)(=O)C(F)F	REAL250004976810	0	34	0.0	-62.49	302.75	-2.74	-65.23
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976811	0	33	0.0	-43.57	293.12	1.50	-42.07
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CO1	REAL250004976812	0	24	0.0	-71.26	241.76	-2.91	-74.17
O=C([N-]S(=O)(=O)C(F)F)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004976813	0	31	0.0	-62.26	282.19	-2.14	-64.40
O=C([N-]S(=O)(=O)C(F)F)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004976813	1	31	0.0	-79.07	283.05	-1.97	-81.04
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)(C1)C2	REAL250004976815	0	28	0.0	-76.30	257.92	-1.53	-77.83
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC2(CCC2)C1	REAL250004976816	1	31	0.0	-45.70	269.54	-0.86	-46.56
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C(F)F	REAL250004976817	0	29	0.0	-73.96	269.37	0.11	-73.85
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976818	0	35	0.0	-46.20	281.82	-1.02	-47.22
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976819	0	30	0.0	-52.20	258.52	-0.68	-52.88
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004976820	0	34	0.0	-66.45	292.46	0.84	-65.61
O=C([N-]S(=O)(=O)C(F)F)C(F)C1CC[NH2+]C1	REAL250004976821	0	27	0.0	-47.98	245.90	-1.34	-49.32
[NH3+]CCCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004976822	0	32	0.0	-78.62	301.07	-3.05	-81.67
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976824	0	30	0.0	-42.72	250.34	-1.67	-44.39
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976825	0	30	0.0	-53.09	254.68	-1.87	-54.96
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976826	0	33	0.0	-41.05	267.64	-1.20	-42.25
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004976827	0	30	0.0	-64.50	262.06	-1.59	-66.09
O=C([N-]S(=O)(=O)C(F)F)C1CC2C=CC1[NH2+]C2	REAL250004976828	0	29	0.0	-33.63	249.77	-0.25	-33.88
O=C([N-]S(=O)(=O)C(F)F)C1CCC(C2CC2)[NH2+]1	REAL250004976829	0	31	0.0	-36.37	274.68	0.32	-36.05
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CC12CCOCC2	REAL250004976834	0	32	0.0	-44.23	264.04	-1.90	-46.13
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CC12CCCC2	REAL250004976835	0	31	0.0	-39.27	265.07	-0.47	-39.74
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976836	0	31	0.0	-39.84	273.27	-2.23	-42.07
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976837	0	28	0.0	-56.33	248.48	-2.70	-59.03
O=C([N-]S(=O)(=O)C(F)F)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004976839	0	29	0.0	-51.48	255.89	-2.79	-54.27
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCOC1	REAL250004976840	0	31	0.0	-54.50	259.14	-2.57	-57.07
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)C[NH2+]CCO1	REAL250004976841	0	32	0.0	-45.39	279.22	-3.47	-48.86
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976842	0	27	0.0	-42.91	253.60	-2.82	-45.73
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C(F)F	REAL250004976843	0	30	0.0	-49.33	274.61	0.19	-49.14
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C(F)F	REAL250004976844	0	31	0.0	-54.08	272.61	-0.05	-54.13
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)C(F)F)CCOCC1	REAL250004976845	0	34	0.0	-39.41	268.07	-1.76	-41.17
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=CO1	REAL250004976846	1	23	0.0	-52.27	232.36	-6.47	-58.74
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1(F)F	REAL250004976847	0	24	0.0	-54.29	237.36	-2.60	-56.89
O=C([N-]S(=O)(=O)C(F)F)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004976848	0	31	0.0	-53.44	262.41	-0.36	-53.80
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976849	0	31	0.0	-56.19	278.11	-0.05	-56.24
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004976850	0	30	0.0	-49.46	262.08	-0.75	-50.21
N#CC1C[NH2+]CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004976851	0	32	0.0	-81.93	287.30	-0.26	-82.19
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CCC2CCCCC21	REAL250004976852	0	37	0.0	-39.22	298.63	1.48	-37.74
[NH3+]CC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCCCC1	REAL250004976853	0	39	0.0	-50.70	302.26	0.74	-49.96
O=C([N-]S(=O)(=O)C(F)F)[C@]12C[C@H]1CCC[NH2+]2	REAL250004976854	0	28	0.0	-42.91	247.48	-0.50	-43.41
[NH3+]CCC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004976855	0	26	0.0	-78.44	266.28	-3.38	-81.82
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004976857	0	27	0.0	-79.07	258.51	-1.00	-80.07
O=C([N-]S(=O)(=O)C(F)F)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004976860	1	31	0.0	-37.48	278.67	1.07	-36.41
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004976862	0	32	0.0	-68.87	285.50	-0.95	-69.82
[NH3+]C(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004976863	0	30	0.0	-38.76	273.27	-0.22	-38.98
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004976864	0	27	0.0	-70.11	258.52	-1.01	-71.12
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C(F)F	REAL250004976868	0	30	0.0	-58.17	258.25	-0.60	-58.77
O=C([N-]S(=O)(=O)C(F)F)C1CC12CC[NH2+]CC2	REAL250004976870	0	31	0.0	-56.93	268.78	-0.03	-56.96
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C(F)F	REAL250004976871	0	29	0.0	-57.74	254.00	-3.45	-61.19
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004976872	0	30	0.0	-55.79	254.69	-1.84	-57.63
COC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004976874	0	31	0.0	-47.89	259.48	-2.53	-50.42
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976876	1	27	0.0	-45.83	262.26	-2.08	-47.91
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004976877	0	33	0.0	-62.70	280.52	0.11	-62.59
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CCC2=CC=CC=C21	REAL250004976878	1	31	0.0	-40.55	272.80	1.62	-38.93
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C(F)F	REAL250004976880	0	33	0.0	-64.63	280.68	0.13	-64.50
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004976881	0	31	0.0	-64.64	274.81	-0.96	-65.60
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004976883	0	30	0.0	-45.59	258.19	-0.62	-46.21
[NH3+]CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004976884	0	30	0.0	-48.40	271.67	0.17	-48.23
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004976885	0	30	0.0	-48.99	254.31	-0.94	-49.93
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]C1	REAL250004976886	0	30	0.0	-40.95	254.30	-0.70	-41.65
[NH3+]C(CCC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004976888	0	33	0.0	-61.01	295.58	0.49	-60.52
O=C([N-]S(=O)(=O)C(F)F)C1(C(F)(F)F)CC[NH2+]C1	REAL250004976890	0	27	0.0	-47.35	256.52	-1.06	-48.41
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004976891	0	30	0.0	-70.60	261.20	-1.64	-72.24
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004976892	0	30	0.0	-53.97	254.67	-1.84	-55.81
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C(F)F	REAL250004976894	0	28	0.0	-37.74	249.63	-2.72	-40.46
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004976895	1	23	0.0	-73.27	244.77	-4.12	-77.39
C=CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]1	REAL250004976902	0	31	0.0	-39.65	270.43	0.47	-39.18
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004976907	0	24	0.0	-73.50	241.45	-2.90	-76.40
O=C([N-]S(=O)(=O)C(F)F)C12CCC(CC1)[NH2+]2	REAL250004976908	0	28	0.0	-40.07	245.64	-1.00	-41.07
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976909	0	29	0.0	-57.06	253.56	-3.75	-60.81
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C(F)F	REAL250004976910	0	31	0.0	-39.74	277.46	-1.58	-41.32
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004976911	0	33	0.0	-57.56	291.36	-3.69	-61.25
[NH3+]C(CC(=O)[N-]S(=O)(=O)C(F)F)CC1=CC=CC=C1	REAL250004976912	0	33	0.0	-40.91	294.47	0.53	-40.38
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1CC[NH2+]C2	REAL250004976914	0	31	0.0	-65.00	273.06	0.99	-64.01
[NH3+]C(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976915	1	36	0.0	-42.54	297.80	-0.15	-42.69
O=C([N-]S(=O)(=O)C(F)F)C1=NOC2(C1)CCC[NH2+]C2	REAL250004976919	0	32	0.0	-64.05	284.92	-1.75	-65.80
O=C([N-]S(=O)(=O)C(F)F)C1C[NH2+]CCC1(F)F	REAL250004976921	0	27	0.0	-65.60	249.67	-1.23	-66.83
O=C([N-]S(=O)(=O)C(F)F)C1([NH2+]C2CC2)CCC1	REAL250004976922	0	31	0.0	-42.53	274.55	0.34	-42.19
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976925	0	35	0.0	-40.11	265.82	0.57	-39.54
C[NH2+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1=CN(C)N=C1	REAL250004976926	1	30	0.0	-42.11	279.02	-1.57	-43.68
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C(F)F	REAL250004976929	0	28	0.0	-64.00	252.54	-2.04	-66.04
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976930	0	30	0.0	-52.31	256.94	-0.73	-53.04
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004976931	0	26	0.0	-78.87	258.07	-4.60	-83.47
O=C(CC1[NH2+]CC2=CC=CC=C21)[N-]S(=O)(=O)C(F)F	REAL250004976932	0	31	0.0	-35.01	280.11	0.93	-34.08
CC1(C(=O)[N-]S(=O)(=O)C(F)F)C[NH2+]CCO1	REAL250004976934	0	28	0.0	-41.47	246.67	-2.85	-44.32
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004976935	0	30	0.0	-59.94	264.45	-0.53	-60.47
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2C[NH2+]CC2=C1	REAL250004976936	0	28	0.0	-74.30	261.61	0.28	-74.02
O=C(COCC1CCC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004976940	0	34	0.0	-56.31	296.13	-0.26	-56.57
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC[NH2+]1	REAL250004976941	0	30	0.0	-43.67	253.34	-0.53	-44.20
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976943	0	27	0.0	-40.68	250.02	-0.97	-41.65
O=C([N-]S(=O)(=O)C(F)F)C1CCCC[NH2+]C1	REAL250004976944	0	30	0.0	-50.16	251.61	-0.76	-50.92
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=N1	REAL250004976945	0	26	0.0	-62.67	253.85	-2.84	-65.51
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004976947	0	29	0.0	-78.11	279.57	-3.84	-81.95
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004976948	0	30	0.0	-78.16	276.22	-0.28	-78.44
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976950	1	32	0.0	-42.66	278.08	-1.24	-43.90
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976951	0	30	0.0	-49.63	257.29	-1.80	-51.43
O=C([N-]S(=O)(=O)C(F)F)C1(C2CC[NH2+]CC2)CC1	REAL250004976952	0	34	0.0	-54.03	286.11	0.78	-53.25
O=C([N-]S(=O)(=O)C(F)F)C1CCCC12CC[NH2+]CC2	REAL250004976953	0	37	0.0	-58.70	293.47	0.68	-58.02
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976954	1	30	0.0	-48.80	261.24	-1.55	-50.35
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976955	1	33	0.0	-47.39	269.96	-0.90	-48.29
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CCOC1	REAL250004976957	1	28	0.0	-42.81	252.24	-3.90	-46.71
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CC2(F)F)C[NH2+]1	REAL250004976958	0	28	0.0	-41.61	267.05	-0.45	-42.06
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976960	1	30	0.0	-48.05	255.59	-1.64	-49.69
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976962	0	30	0.0	-53.96	257.07	-1.12	-55.08
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976964	0	26	0.0	-40.25	249.34	-4.38	-44.63
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976965	1	33	0.0	-48.62	279.14	-1.14	-49.76
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)(C1)CO2	REAL250004976967	0	29	0.0	-68.25	264.90	-3.55	-71.80
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976968	1	28	0.0	-50.81	256.66	-3.80	-54.61
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976969	0	33	0.0	-54.06	268.39	-1.18	-55.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC(OC)C1	REAL250004976971	0	31	0.0	-47.70	272.53	-2.06	-49.76
CC1(C)COCCC1([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976972	1	34	0.0	-44.35	269.50	-2.65	-47.00
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C(F)F)CC[C@H](O)C1	REAL250004976973	1	28	0.0	-46.63	250.54	-5.61	-52.24
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C(F)F)[NH2+]C1	REAL250004976974	0	33	0.0	-35.82	275.34	-0.02	-35.84
O=C([N-]S(=O)(=O)C(F)F)C12COC(C[NH2+]1)C2	REAL250004976975	0	26	0.0	-41.53	239.01	-3.46	-44.99
O=C([N-]S(=O)(=O)C(F)F)C1C[NH2+]CCC12CCC2	REAL250004976976	0	34	0.0	-56.02	273.45	0.20	-55.82
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC=C1	REAL250004976977	0	24	0.0	-42.15	243.50	-2.05	-44.20
O=C([N-]S(=O)(=O)C(F)F)C12CC(C[NH2+]1)CCC2	REAL250004976978	0	31	0.0	-40.46	256.83	-0.37	-40.83
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CO1	REAL250004976980	0	24	0.0	-48.11	237.85	-3.01	-51.12
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C(F)F	REAL250004976981	0	34	0.0	-35.39	289.31	0.73	-34.66
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004976982	0	31	0.0	-37.45	264.48	-0.13	-37.58
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004976983	0	39	0.0	-52.11	298.88	1.65	-50.46
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CC(F)(F)C1	REAL250004976984	1	27	0.0	-50.34	253.00	-1.76	-52.10
C=CCOCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]C1	REAL250004976985	0	35	0.0	-50.61	306.70	-0.50	-51.11
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976986	1	28	0.0	-45.66	256.20	-3.83	-49.49
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC[NH2+]CC1	REAL250004976987	0	34	0.0	-55.72	284.11	0.24	-55.48
O=C([N-]S(=O)(=O)C(F)F)C1CC2(C[NH2+]1)CCCCC2	REAL250004976988	0	37	0.0	-39.47	298.89	0.87	-38.60
C=CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004976991	0	34	0.0	-60.55	275.28	-0.11	-60.66
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CCCC2)C[NH2+]1	REAL250004976992	0	34	0.0	-38.10	283.50	0.31	-37.79
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004976993	0	34	0.0	-39.13	282.49	0.31	-38.82
O=C([N-]S(=O)(=O)C(F)F)C1CCC2(CCC2)C[NH2+]1	REAL250004976994	0	34	0.0	-36.06	285.28	0.61	-35.45
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)OC=C1	REAL250004976995	0	24	0.0	-45.64	236.22	-3.07	-48.71
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004976996	0	34	0.0	-58.92	294.68	0.75	-58.17
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CC2CCC1C2	REAL250004976998	1	34	0.0	-42.60	275.30	-0.13	-42.73
CC1CCC(C(=O)[N-]S(=O)(=O)C(F)F)[NH2+]C1	REAL250004976999	0	30	0.0	-36.98	261.90	-0.53	-37.51
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977000	0	26	0.0	-48.03	253.73	-3.12	-51.15
C=CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]CC1	REAL250004977001	0	37	0.0	-46.10	286.56	1.25	-44.85
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CCC2)C[NH2+]1	REAL250004977002	0	31	0.0	-38.38	269.58	-0.15	-38.53
O=C([N-]S(=O)(=O)C(F)F)C1(CF)CC[NH2+]C1	REAL250004977004	0	27	0.0	-50.54	246.38	-1.23	-51.77
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)[NH2+]C1	REAL250004977006	0	30	0.0	-42.39	254.37	-0.75	-43.14
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977007	0	34	0.0	-48.73	276.82	0.14	-48.59
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC(C(F)F)C1	REAL250004977008	1	27	0.0	-46.77	254.69	-1.95	-48.72
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CCC12CC2	REAL250004977009	0	28	0.0	-40.67	250.47	-0.46	-41.13
O=C([N-]S(=O)(=O)C(F)F)C1(C2=CC[NH2+]CC2)CC1	REAL250004977010	0	32	0.0	-65.81	282.61	0.63	-65.18
O=C([N-]S(=O)(=O)C(F)F)C12CC[NH2+]C1CCCCC2	REAL250004977011	0	37	0.0	-45.82	289.98	0.18	-45.64
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CCCCCC1	REAL250004977012	1	33	0.0	-45.76	255.75	-0.88	-46.64
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1CC[NH2+]CC1	REAL250004977013	0	36	0.0	-48.39	286.38	0.20	-48.19
[NH3+]CC1(C2=NOC=C2C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004977014	0	30	0.0	-48.77	284.14	-1.80	-50.57
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004977015	0	31	0.0	-42.10	257.27	-0.22	-42.32
C#CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004977016	0	32	0.0	-52.78	276.00	0.61	-52.17
O=C([N-]S(=O)(=O)C(F)F)C1CC2(C[NH2+]1)CCOCC2	REAL250004977019	0	35	0.0	-40.11	290.54	-1.54	-41.65
CC1(C)OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004977020	0	35	0.0	-69.67	297.06	-2.48	-72.15
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004977022	0	32	0.0	-69.33	283.02	-2.94	-72.27
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC12CCC2	REAL250004977025	0	31	0.0	-54.79	278.72	-0.91	-55.70
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)[NH2+]1	REAL250004977026	0	30	0.0	-34.56	261.59	-0.35	-34.91
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977027	0	31	0.0	-36.86	256.90	-0.56	-37.42
O=C([N-]S(=O)(=O)C(F)F)C12CC1CC[NH2+]CC2	REAL250004977028	0	31	0.0	-63.47	261.23	0.38	-63.09
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC2CC21	REAL250004977030	1	31	0.0	-45.66	264.14	-1.09	-46.75
O=C([N-]S(=O)(=O)C(F)F)C1(C2CC[NH2+]CC2)CCC1	REAL250004977031	0	37	0.0	-50.75	296.99	1.42	-49.33
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977032	0	30	0.0	-37.28	262.98	-0.78	-38.06
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977033	0	30	0.0	-37.95	263.00	-0.77	-38.72
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC2(C1)CCOCC2	REAL250004977034	1	35	0.0	-49.40	290.70	-2.69	-52.09
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCO1	REAL250004977035	0	28	0.0	-47.38	250.74	-3.52	-50.90
O=C([N-]S(=O)(=O)C(F)F)C1(C2=CC[NH2+]CC2)CCC1	REAL250004977036	0	35	0.0	-65.64	296.63	1.00	-64.64
O=C([N-]S(=O)(=O)C(F)F)C1=NOC2=C1C[NH2+]CC2	REAL250004977037	0	27	0.0	-64.55	254.73	-1.55	-66.10
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977038	0	32	0.0	-51.86	270.66	-0.95	-52.81
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1CCC[NH2+]1	REAL250004977039	0	33	0.0	-53.16	272.75	-0.04	-53.20
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CCC2)CC[NH2+]1	REAL250004977040	0	34	0.0	-37.44	285.62	0.59	-36.85
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCC1	REAL250004977041	1	30	0.0	-44.16	260.50	-1.24	-45.40
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2(CCC2)C1	REAL250004977043	0	34	0.0	-54.75	290.86	-0.49	-55.24
O=C([N-]S(=O)(=O)C(F)F)C1(CF)CC[NH2+]CC1	REAL250004977044	0	30	0.0	-43.91	259.10	-0.86	-44.77
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C(F)F)(CC1)CC2	REAL250004977045	0	34	0.0	-75.79	281.16	-0.94	-76.73
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CCC12CCC2	REAL250004977047	0	31	0.0	-40.39	265.66	-0.29	-40.68
C[C@@]1(C(=O)[N-]S(=O)(=O)C(F)F)CC[C@@H]([NH3+])C1	REAL250004977048	0	30	0.0	-61.59	261.51	-1.79	-63.38
O=C([N-]S(=O)(=O)C(F)F)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004977049	0	32	0.0	-64.05	268.76	0.38	-63.67
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC12CCOCC2	REAL250004977050	0	35	0.0	-53.31	291.58	-2.05	-55.36
[NH3+]CC12CCC(C(=O)[N-]S(=O)(=O)C(F)F)(CC1)CO2	REAL250004977051	0	35	0.0	-73.53	290.00	-2.26	-75.79
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977053	0	30	0.0	-38.23	262.87	-0.84	-39.07
O=C([N-]S(=O)(=O)C(F)F)C1CC(F)(F)CC[NH2+]1	REAL250004977054	0	27	0.0	-40.35	252.50	-0.99	-41.34
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CCC1C2	REAL250004977055	0	34	0.0	-51.91	275.98	-0.93	-52.84
O=C([N-]S(=O)(=O)C(F)F)C12C[NH2+]CC1CCCCC2	REAL250004977056	0	37	0.0	-48.30	289.22	0.27	-48.03
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977057	0	34	0.0	-56.62	258.17	-0.50	-57.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CCC1CC2	REAL250004977058	0	37	0.0	-52.10	285.12	0.47	-51.63
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C[C@@H]2O1	REAL250004977059	0	32	0.0	-34.74	275.82	-1.69	-36.43
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C(F)F)C[C@@H]2CC[C@@H](C2)C1	REAL250004977060	1	34	0.0	-40.99	271.39	-0.34	-41.33
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)(CO1)CCC2	REAL250004977061	0	35	0.0	-69.05	288.15	-2.37	-71.42
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977062	0	33	0.0	-51.49	277.04	-0.77	-52.26
O=C([N-]S(=O)(=O)C(F)F)C1(C2CC2)CC[NH2+]C1	REAL250004977063	0	31	0.0	-54.17	263.59	0.05	-54.12
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CCC1C1CC1	REAL250004977065	0	31	0.0	-40.52	268.07	0.68	-39.84
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CCC(C2)C1	REAL250004977068	1	34	0.0	-51.36	260.23	-0.95	-52.31
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C(F)F)C([NH3+])C2	REAL250004977069	0	37	0.0	-53.60	287.46	-0.24	-53.84
N#CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]C1	REAL250004977070	1	28	0.0	-51.79	256.39	-1.39	-53.18
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004977071	0	30	0.0	-62.88	279.04	-2.01	-64.89
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC(C)=C1C[NH3+]	REAL250004977072	0	33	0.0	-81.33	291.59	0.04	-81.29
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977073	0	31	0.0	-42.76	266.76	-2.39	-45.15
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004977074	0	32	0.0	-40.01	273.59	-1.35	-41.36
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C(F)F	REAL250004977075	0	30	0.0	-34.42	258.54	-0.33	-34.75
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004977076	0	32	0.0	-39.75	273.76	-1.19	-40.94
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004977077	0	30	0.0	-45.60	258.20	-0.62	-46.22
[NH3+]C(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977078	1	26	0.0	-47.88	257.15	-2.16	-50.04
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C(C[NH3+])S1	REAL250004977079	1	26	0.0	-72.43	261.80	-3.37	-75.80
[NH3+]CC1=NC(CC(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004977080	0	26	0.0	-58.37	264.93	-3.20	-61.57
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004977081	1	23	0.0	-71.43	245.21	-3.88	-75.31
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977082	0	27	0.0	-63.13	257.99	-2.93	-66.06
[NH3+]CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977083	0	36	0.0	-51.40	296.77	0.57	-50.83
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977084	0	35	0.0	-47.45	284.88	-0.47	-47.92
O=C([N-]S(=O)(=O)C(F)F)C1CC2(C1)CCC[NH2+]C2	REAL250004977085	0	34	0.0	-66.48	285.01	0.43	-66.05
CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]C1	REAL250004977086	0	30	0.0	-49.55	256.62	-0.99	-50.54
O=C([N-]S(=O)(=O)C(F)F)C1CC1C1CCC[NH2+]C1	REAL250004977087	0	34	0.0	-66.38	292.49	0.83	-65.55
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977088	0	28	0.0	-51.96	248.45	-2.00	-53.96
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977089	0	31	0.0	-53.93	276.24	-0.90	-54.83
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004977090	0	28	0.0	-65.24	247.64	-0.93	-66.17
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C(F)F)CO1	REAL250004977091	0	28	0.0	-62.83	253.94	-3.91	-66.74
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC([NH3+])CCO1	REAL250004977092	0	31	0.0	-54.72	266.70	-3.30	-58.02
[NH3+]C1CCOC2(CC(C(=O)[N-]S(=O)(=O)C(F)F)C2)C1	REAL250004977093	0	35	0.0	-69.38	298.29	-2.14	-71.52
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C(F)F)C[C@H]12	REAL250004977094	0	31	0.0	-55.02	262.39	-1.03	-56.05
O=C([N-]S(=O)(=O)C(F)F)C1=CC[NH2+]CCC1	REAL250004977095	0	28	0.0	-63.63	246.73	-0.61	-64.24
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C(CC[NH3+])S1	REAL250004977096	0	29	0.0	-77.08	283.32	-2.62	-79.70
CC[NH2+]CC1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004977097	0	39	0.0	-67.02	322.89	1.84	-65.18
O=C(CC1C[NH2+]C2(CCC2)CO1)[N-]S(=O)(=O)C(F)F	REAL250004977098	0	35	0.0	-60.12	297.99	-0.28	-60.40
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC(C(C)[NH3+])=N1	REAL250004977099	0	29	0.0	-68.70	281.86	-2.65	-71.35
O=C([N-]S(=O)(=O)C(F)F)C1CC[NH2+]C12CCC2	REAL250004977100	0	31	0.0	-51.74	263.65	-0.38	-52.12
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977101	0	28	0.0	-63.45	254.86	-1.48	-64.93
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977102	0	30	0.0	-49.42	257.82	-0.97	-50.39
O=C([N-]S(=O)(=O)C(F)F)C1C[NH2+]C2(C1)CCOCC2	REAL250004977103	0	35	0.0	-51.45	290.65	-1.25	-52.70
CC1(C)COC(C(=O)[N-]S(=O)(=O)C(F)F)C[NH2+]1	REAL250004977104	0	31	0.0	-55.26	269.10	-1.40	-56.66
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCOC1	REAL250004977106	1	31	0.0	-44.77	266.55	-2.91	-47.68
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977108	1	36	0.0	-46.85	305.55	-2.04	-48.89
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977109	1	36	0.0	-46.18	305.55	-2.04	-48.22
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977110	0	36	0.0	-45.03	305.99	-1.65	-46.68
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=N1	REAL250004977111	0	34	0.0	-43.24	291.52	-1.08	-44.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977112	0	36	0.0	-44.16	305.98	-1.65	-45.81
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)C=N1	REAL250004977113	0	38	0.0	-78.79	315.84	-1.20	-79.99
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)C=N1	REAL250004977114	0	37	0.0	-40.07	307.92	-0.27	-40.34
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C=N1	REAL250004977115	0	35	0.0	-71.95	302.46	-1.58	-73.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCCC1	REAL250004977116	0	37	0.0	-48.98	306.39	-0.42	-49.40
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C=N1	REAL250004977117	0	35	0.0	-48.56	295.91	-0.83	-49.39
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250004977119	0	32	0.0	-48.53	281.56	-1.61	-50.14
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C=N1	REAL250004977120	0	35	0.0	-46.58	296.59	-1.01	-47.59
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)C=N1	REAL250004977121	0	38	0.0	-67.70	313.33	-0.06	-67.76
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977122	1	34	0.0	-48.23	301.21	-1.98	-50.21
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977123	0	39	0.0	-45.15	327.48	-0.87	-46.02
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977124	0	39	0.0	-44.30	327.48	-0.87	-45.17
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)C=N1	REAL250004977125	0	37	0.0	-60.56	314.31	-0.30	-60.86
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977126	0	34	0.0	-58.35	287.20	-1.50	-59.85
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C=N1	REAL250004977127	0	35	0.0	-73.25	296.19	-0.46	-73.71
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977128	0	33	0.0	-69.18	284.07	-2.63	-71.81
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977129	0	39	0.0	-50.23	314.24	-1.92	-52.15
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)C=N1	REAL250004977130	0	37	0.0	-60.40	307.21	-1.13	-61.53
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)C=N1	REAL250004977131	1	37	0.0	-58.29	330.77	-1.23	-59.52
CN1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004977132	0	31	0.0	-51.47	278.40	-2.80	-54.27
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977133	0	33	0.0	-43.80	282.43	-2.70	-46.50
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250004977134	0	32	0.0	-79.16	286.20	-2.26	-81.42
CN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=N1	REAL250004977135	0	34	0.0	-47.26	293.02	-1.80	-49.06
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)[NH3+]	REAL250004977136	0	39	0.0	-49.07	314.28	-1.04	-50.11
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C=N1	REAL250004977137	1	34	0.0	-53.63	309.26	-2.01	-55.64
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)C=N1	REAL250004977138	0	37	0.0	-69.62	306.87	-1.61	-71.23
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)C=N1	REAL250004977139	0	38	0.0	-69.23	319.85	-0.05	-69.28
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC[NH2+]1	REAL250004977140	0	37	0.0	-46.90	305.84	-0.17	-47.07
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977141	0	34	0.0	-61.73	296.26	-1.10	-62.83
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C=N1	REAL250004977142	0	31	0.0	-78.01	291.13	-2.91	-80.92
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977144	0	34	0.0	-58.86	295.17	-3.20	-62.06
CN1C=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=N1	REAL250004977145	0	34	0.0	-61.58	297.00	-1.99	-63.57
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C=N1	REAL250004977146	0	35	0.0	-83.08	307.30	-1.55	-84.63
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)C=N1	REAL250004977147	1	38	0.0	-51.65	316.49	-0.94	-52.59
CN1C=C(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)C=N1	REAL250004977148	0	36	0.0	-81.74	318.75	0.10	-81.64
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977149	0	37	0.0	-57.85	307.65	-0.58	-58.43
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=N1	REAL250004977150	0	34	0.0	-72.33	296.42	-2.09	-74.42
CN1C=C(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)C=N1	REAL250004977151	0	34	0.0	-63.82	295.70	-1.29	-65.11
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])C=N1	REAL250004977152	0	35	0.0	-51.20	298.81	-4.07	-55.27
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=N1	REAL250004977154	0	34	0.0	-40.30	287.00	-2.04	-42.34
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004977155	0	37	0.0	-69.61	310.58	-1.64	-71.25
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])C=N1	REAL250004977156	0	37	0.0	-49.63	299.71	-1.58	-51.21
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004977157	0	37	0.0	-59.70	304.05	-1.82	-61.52
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004977158	0	37	0.0	-70.44	311.51	-1.55	-71.99
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC[NH2+]1	REAL250004977159	0	37	0.0	-64.58	310.96	-0.58	-65.16
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004977160	0	31	0.0	-59.20	275.28	-2.64	-61.84
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)C=N1	REAL250004977161	0	36	0.0	-60.36	301.42	-0.51	-60.87
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)C=N1	REAL250004977162	0	38	0.0	-41.27	324.05	0.32	-40.95
CN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)C=N1	REAL250004977163	0	38	0.0	-49.20	316.17	-0.70	-49.90
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])C=N1	REAL250004977164	0	35	0.0	-66.47	297.80	-2.56	-69.03
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250004977165	0	32	0.0	-46.34	276.88	-1.42	-47.76
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)C=N1	REAL250004977166	0	38	0.0	-72.20	324.80	0.06	-72.14
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=N1	REAL250004977167	0	32	0.0	-45.65	278.15	-2.81	-48.46
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)OC(C[NH3+])=C1	REAL250004977169	0	34	0.0	-80.61	308.72	-2.22	-82.83
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)C=N1	REAL250004977170	0	34	0.0	-48.96	302.98	-2.78	-51.74
CN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)C=N1	REAL250004977171	0	37	0.0	-54.98	323.98	0.20	-54.78
CN1C=C(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)C=N1	REAL250004977172	0	38	0.0	-60.17	321.98	-0.03	-60.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C=N1	REAL250004977173	1	30	0.0	-59.35	281.74	-6.43	-65.78
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)C=N1	REAL250004977174	0	31	0.0	-60.62	286.72	-2.52	-63.14
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)C=N1	REAL250004977175	0	38	0.0	-59.38	311.81	-0.32	-59.70
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977176	0	38	0.0	-54.35	325.73	-0.06	-54.41
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250004977177	0	32	0.0	-44.28	275.67	-1.58	-45.86
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977178	0	37	0.0	-55.20	311.45	-0.70	-55.90
CN1C=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C=N1	REAL250004977179	0	35	0.0	-36.74	287.49	-0.05	-36.79
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C=N1	REAL250004977180	0	35	0.0	-59.89	290.36	-1.16	-61.05
CN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C=N1	REAL250004977181	0	35	0.0	-47.05	296.89	-0.48	-47.53
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004977182	0	31	0.0	-43.60	271.04	-1.86	-45.46
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=N1	REAL250004977183	0	34	0.0	-66.23	289.96	-1.28	-67.51
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)C=N1	REAL250004977186	0	34	0.0	-86.37	307.89	-0.98	-87.35
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=N1	REAL250004977187	0	34	0.0	-60.64	289.85	-1.30	-61.94
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977188	1	33	0.0	-47.20	283.04	-2.37	-49.57
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977189	1	36	0.0	-48.64	304.59	-1.78	-50.42
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250004977190	0	33	0.0	-72.40	291.88	-2.49	-74.89
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977193	0	39	0.0	-44.01	322.80	0.01	-44.00
CN1C=C(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])C=N1	REAL250004977195	0	39	0.0	-76.39	334.88	-0.93	-77.32
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=N1	REAL250004977197	1	34	0.0	-51.18	290.78	-2.21	-53.39
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)C=N1	REAL250004977198	0	34	0.0	-77.92	307.90	-0.99	-78.91
CN1C=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=N1	REAL250004977199	0	36	0.0	-74.23	313.38	-1.71	-75.94
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)C=N1	REAL250004977204	0	37	0.0	-65.20	307.65	-0.55	-65.75
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250004977205	0	32	0.0	-44.05	281.12	-1.22	-45.27
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=N1	REAL250004977206	1	34	0.0	-48.77	291.45	-1.73	-50.50
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977207	1	36	0.0	-47.49	303.57	-1.96	-49.45
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004977208	0	31	0.0	-56.73	271.10	-2.05	-58.78
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)C=N1	REAL250004977209	0	38	0.0	-66.47	318.17	0.02	-66.45
CN1C=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=N1	REAL250004977210	0	31	0.0	-67.42	286.30	-6.21	-73.63
CN1C=C(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)C=N1	REAL250004977211	0	36	0.0	-64.27	303.37	-3.39	-67.66
CN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=N1	REAL250004977212	0	34	0.0	-43.60	302.42	-0.34	-43.94
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)C=N1	REAL250004977213	0	37	0.0	-60.63	304.07	-1.79	-62.42
CN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=N1	REAL250004977214	0	34	0.0	-53.68	302.30	-0.63	-54.31
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977216	0	33	0.0	-41.67	287.92	-1.38	-43.05
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977217	0	36	0.0	-53.82	309.47	-0.82	-54.64
CN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004977218	0	31	0.0	-41.62	280.74	-1.19	-42.81
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=N1	REAL250004977219	0	34	0.0	-42.37	289.93	-1.03	-43.40
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977220	1	34	0.0	-50.62	311.63	-2.06	-52.68
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977221	1	33	0.0	-47.22	283.00	-2.36	-49.58
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004977222	0	31	0.0	-44.74	272.23	-1.92	-46.66
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=N1	REAL250004977224	0	34	0.0	-42.12	289.95	-1.03	-43.15
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977225	1	34	0.0	-49.68	311.63	-2.06	-51.74
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977226	1	33	0.0	-46.84	281.70	-2.69	-49.53
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977227	1	36	0.0	-46.65	301.02	-1.72	-48.37
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250004977228	0	32	0.0	-71.05	283.99	-1.25	-72.30
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=N1	REAL250004977229	0	34	0.0	-41.44	291.49	-0.97	-42.41
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=N1	REAL250004977230	0	32	0.0	-63.55	282.03	-2.47	-66.02
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004977231	0	31	0.0	-67.74	275.20	-2.87	-70.61
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977232	1	33	0.0	-47.42	288.40	-2.53	-49.95
CN1C=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=N1	REAL250004977233	1	29	0.0	-42.22	273.03	-2.02	-44.24
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977234	1	34	0.0	-48.80	300.57	-4.23	-53.03
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977235	1	36	0.0	-47.41	309.89	-1.75	-49.16
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)C=N1	REAL250004977237	0	37	0.0	-52.82	307.57	-0.57	-53.39
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)C=N1	REAL250004977238	0	37	0.0	-56.79	303.69	-0.89	-57.68
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)C=N1	REAL250004977239	0	37	0.0	-46.05	303.66	-0.65	-46.70
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=N1	REAL250004977240	0	34	0.0	-57.79	290.51	-1.57	-59.36
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC[NH2+]C1	REAL250004977241	0	37	0.0	-52.76	305.10	-0.29	-53.05
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)C=N1	REAL250004977243	0	37	0.0	-77.86	310.57	-1.63	-79.49
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)C=N1	REAL250004977244	0	37	0.0	-60.56	304.05	-1.79	-62.35
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977245	0	36	0.0	-44.81	301.15	-1.90	-46.71
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004977247	1	31	0.0	-50.26	272.59	-2.72	-52.98
CN1C=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)C=N1	REAL250004977248	1	32	0.0	-42.25	281.11	-3.42	-45.67
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=N1	REAL250004977249	0	34	0.0	-45.91	289.40	-1.15	-47.06
CN1C=C(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)C=N1	REAL250004977250	0	35	0.0	-42.21	299.00	-2.67	-44.88
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)C=N1	REAL250004977251	1	32	0.0	-42.20	281.12	-3.42	-45.62
CN1C=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250004977253	0	31	0.0	-63.30	282.69	-3.60	-66.90
CN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=N1	REAL250004977254	0	36	0.0	-64.26	304.74	-2.11	-66.37
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977255	0	33	0.0	-66.13	288.35	-2.55	-68.68
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC[NH2+]1	REAL250004977256	0	38	0.0	-48.13	321.18	0.21	-47.92
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)C=N1	REAL250004977257	0	37	0.0	-41.18	301.97	-0.61	-41.79
CN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250004977258	0	33	0.0	-60.95	280.95	-2.90	-63.85
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C=N1	REAL250004977260	0	31	0.0	-80.22	290.83	-2.90	-83.12
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C=N1	REAL250004977261	0	35	0.0	-45.70	296.60	-1.10	-46.80
CN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=N1	REAL250004977262	0	31	0.0	-57.70	277.19	-2.03	-59.73
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)C=N1	REAL250004977263	0	36	0.0	-62.40	302.93	-3.70	-66.10
CN1C=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=N1	REAL250004977264	0	34	0.0	-43.06	291.79	-1.47	-44.53
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C=N1	REAL250004977267	0	35	0.0	-60.84	301.92	-0.92	-61.76
CN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=N1	REAL250004977269	0	36	0.0	-69.98	295.33	-2.06	-72.04
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C=N1	REAL250004977270	0	35	0.0	-69.11	303.89	-0.76	-69.87
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004977271	0	31	0.0	-55.71	273.64	-2.34	-58.05
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977272	0	31	0.0	-63.71	281.31	-3.86	-67.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977273	0	29	0.0	-45.44	276.50	-1.40	-46.84
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)C=N1	REAL250004977274	0	38	0.0	-46.68	323.07	0.41	-46.27
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)C=N1	REAL250004977275	0	32	0.0	-69.41	298.23	-3.79	-73.20
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)C=N1	REAL250004977279	0	38	0.0	-60.93	321.76	-2.33	-63.26
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977280	1	39	0.0	-48.85	322.60	-1.13	-49.98
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977281	0	36	0.0	-42.99	310.04	-0.46	-43.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004977282	0	34	0.0	-48.51	288.51	-1.03	-49.54
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977283	0	33	0.0	-42.18	287.64	-1.41	-43.59
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977284	0	36	0.0	-41.85	309.13	-0.65	-42.50
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977285	0	34	0.0	-40.29	299.38	-0.69	-40.98
CN1C=C(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)C=N1	REAL250004977286	0	35	0.0	-70.19	301.92	-1.94	-72.13
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977287	0	37	0.0	-58.56	306.33	-0.68	-59.24
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)C=N1	REAL250004977288	0	33	0.0	-86.47	307.45	-4.61	-91.08
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=N1	REAL250004977289	0	34	0.0	-65.45	291.41	-1.25	-66.70
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=N1	REAL250004977290	0	32	0.0	-63.55	282.03	-2.47	-66.02
CN1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=N1	REAL250004977292	0	34	0.0	-46.57	289.63	-2.16	-48.73
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)C=N1	REAL250004977293	0	35	0.0	-48.85	296.03	-2.82	-51.67
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=N1	REAL250004977294	1	34	0.0	-45.46	300.01	-1.79	-47.25
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)C=N1	REAL250004977295	0	37	0.0	-66.59	313.82	-0.51	-67.10
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977297	1	37	0.0	-47.16	322.71	-1.19	-48.35
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=N1	REAL250004977298	0	32	0.0	-63.54	282.04	-2.47	-66.01
CN1C=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)C=N1	REAL250004977299	0	39	0.0	-43.46	314.54	-1.41	-44.87
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)C=N1	REAL250004977300	0	37	0.0	-53.85	303.21	-0.85	-54.70
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=N1	REAL250004977301	1	34	0.0	-47.26	294.80	-1.95	-49.21
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977302	0	33	0.0	-57.78	288.01	-1.52	-59.30
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977304	0	33	0.0	-44.78	282.21	-1.54	-46.32
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004977305	0	31	0.0	-66.62	274.63	-2.90	-69.52
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)C=N1	REAL250004977306	0	37	0.0	-47.69	302.72	-0.47	-48.16
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250004977307	0	33	0.0	-63.95	282.56	-2.78	-66.73
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])C=N1	REAL250004977309	0	34	0.0	-46.72	299.33	-0.88	-47.60
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)C=N1	REAL250004977310	0	37	0.0	-70.47	301.21	-0.82	-71.29
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977311	0	37	0.0	-43.15	311.28	-0.49	-43.64
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)C=N1	REAL250004977312	0	37	0.0	-56.51	300.99	-0.75	-57.26
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)C=N1	REAL250004977313	0	33	0.0	-69.69	303.23	-2.84	-72.53
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977314	0	36	0.0	-67.31	313.62	-0.62	-67.93
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977317	1	39	0.0	-47.65	327.46	-1.24	-48.89
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])C=N1	REAL250004977318	0	37	0.0	-65.64	311.34	-1.57	-67.21
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)C=N1	REAL250004977319	0	38	0.0	-62.62	306.43	-0.42	-63.04
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)C=N1	REAL250004977320	0	39	0.0	-42.50	314.54	-1.41	-43.91
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=N1	REAL250004977321	1	29	0.0	-42.87	272.83	-2.02	-44.89
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977322	0	34	0.0	-45.83	286.89	-1.23	-47.06
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977324	1	37	0.0	-51.15	310.62	-1.54	-52.69
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)C=N1	REAL250004977325	1	35	0.0	-52.89	294.90	-3.68	-56.57
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977326	0	39	0.0	-43.79	319.15	-1.27	-45.06
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=N1	REAL250004977328	0	32	0.0	-40.67	278.10	-4.66	-45.33
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)C=N1	REAL250004977329	1	33	0.0	-55.59	281.11	-2.08	-57.67
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977330	0	34	0.0	-42.81	298.94	-4.09	-46.90
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C=N1	REAL250004977331	0	35	0.0	-44.57	286.95	-0.26	-44.83
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250004977332	1	31	0.0	-49.97	274.45	-2.57	-52.54
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977333	1	37	0.0	-51.78	304.96	-1.60	-53.38
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977334	0	37	0.0	-59.45	306.43	-1.11	-60.56
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)C=N1	REAL250004977335	0	33	0.0	-45.89	298.71	-4.35	-50.24
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)C=N1	REAL250004977336	0	33	0.0	-77.39	302.92	-2.81	-80.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)C=N1	REAL250004977338	0	35	0.0	-74.22	302.67	-2.81	-77.03
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977339	0	33	0.0	-68.95	287.55	-2.77	-71.72
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)C=N1	REAL250004977340	0	38	0.0	-62.51	315.69	-0.50	-63.01
CN1C=C(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)C=N1	REAL250004977341	0	37	0.0	-60.54	314.28	-0.23	-60.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004977342	0	31	0.0	-49.76	278.86	-1.76	-51.52
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977343	1	36	0.0	-47.40	309.89	-1.75	-49.15
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)C=N1	REAL250004977345	1	35	0.0	-50.09	299.95	-5.57	-55.66
CN1C=C(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)C=N1	REAL250004977347	0	33	0.0	-45.34	288.34	-3.43	-48.77
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004977348	0	34	0.0	-69.85	292.32	-2.28	-72.13
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004977349	0	29	0.0	-66.22	266.09	-2.15	-68.37
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250004977351	0	32	0.0	-65.09	281.28	-1.24	-66.33
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977352	1	31	0.0	-44.62	281.21	-2.77	-47.39
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])C=N1	REAL250004977354	0	38	0.0	-44.42	302.30	-0.96	-45.38
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=N1	REAL250004977356	0	34	0.0	-61.80	289.84	-1.30	-63.10
CN1C=C(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)C=N1	REAL250004977357	0	35	0.0	-70.00	307.44	-1.53	-71.53
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)C=N1	REAL250004977358	0	38	0.0	-63.53	319.97	-0.02	-63.55
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)C=N1	REAL250004977359	0	38	0.0	-45.38	306.19	-0.37	-45.75
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C=N1	REAL250004977360	0	31	0.0	-55.05	287.23	-2.96	-58.01
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)C=N1	REAL250004977361	0	38	0.0	-41.76	313.98	-0.07	-41.83
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977362	0	37	0.0	-50.71	304.51	-0.74	-51.45
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)C=N1	REAL250004977363	0	38	0.0	-41.57	323.30	0.27	-41.30
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977366	0	37	0.0	-45.57	300.10	-0.47	-46.04
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977367	0	37	0.0	-62.10	310.68	-0.70	-62.80
CN1C=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=N1	REAL250004977368	0	31	0.0	-75.22	293.41	-2.70	-77.92
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=N1	REAL250004977369	0	34	0.0	-43.03	291.79	-1.47	-44.50
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=N1	REAL250004977370	0	34	0.0	-44.10	295.98	-1.68	-45.78
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)C=N1	REAL250004977371	0	34	0.0	-43.81	298.02	-0.89	-44.70
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C[NH2+]1	REAL250004977372	0	37	0.0	-49.01	304.67	-0.61	-49.62
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C=N1	REAL250004977373	0	31	0.0	-52.65	285.61	-3.03	-55.68
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)[NH2+]C1	REAL250004977374	0	37	0.0	-42.03	311.25	-0.52	-42.55
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977375	0	33	0.0	-53.37	303.10	-3.08	-56.45
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977376	1	36	0.0	-47.66	296.29	-2.13	-49.79
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)C=N1	REAL250004977377	0	38	0.0	-42.73	318.96	-0.13	-42.86
CN1C=C(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)C=N1	REAL250004977378	0	34	0.0	-59.27	296.03	-1.46	-60.73
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)[NH2+]C1	REAL250004977379	0	37	0.0	-47.17	303.74	-0.69	-47.86
CN1C=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=N1	REAL250004977380	0	34	0.0	-68.39	303.64	-3.89	-72.28
CN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C=N1	REAL250004977381	0	35	0.0	-44.80	299.85	-0.45	-45.25
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)C=N1	REAL250004977382	0	38	0.0	-47.03	307.19	-0.24	-47.27
CN1C=C(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)C=N1	REAL250004977384	0	35	0.0	-69.12	307.26	-1.56	-70.68
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=N1	REAL250004977385	0	34	0.0	-67.28	299.32	-2.07	-69.35
CN1C=C(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004977386	0	37	0.0	-73.70	318.17	-1.31	-75.01
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=N1	REAL250004977387	0	34	0.0	-71.58	296.03	-2.16	-73.74
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=N1	REAL250004977388	0	34	0.0	-55.96	291.21	-2.34	-58.30
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)C=N1	REAL250004977390	0	38	0.0	-62.33	328.22	-0.93	-63.26
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)[NH2+]1	REAL250004977391	0	37	0.0	-39.84	310.95	-0.33	-40.17
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)C=N1	REAL250004977392	0	38	0.0	-41.81	306.42	-0.63	-42.44
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)C=N1	REAL250004977393	0	38	0.0	-67.06	313.60	0.00	-67.06
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)C=N1	REAL250004977394	0	38	0.0	-62.54	312.86	-0.32	-62.86
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977395	0	36	0.0	-65.11	306.80	-1.74	-66.85
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=N1	REAL250004977396	0	34	0.0	-64.91	297.28	-1.84	-66.75
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977397	0	33	0.0	-54.85	292.31	-1.35	-56.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)C=N1	REAL250004977398	1	38	0.0	-49.96	310.22	-1.00	-50.96
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004977399	0	37	0.0	-69.61	310.58	-1.64	-71.25
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CC[NH2+]C1	REAL250004977401	0	37	0.0	-54.84	309.60	-0.79	-55.63
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)C=N1	REAL250004977402	0	37	0.0	-43.99	312.22	-0.85	-44.84
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)C=N1	REAL250004977403	0	37	0.0	-43.08	312.37	-0.77	-43.85
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)C=N1	REAL250004977404	0	35	0.0	-48.46	300.11	-3.52	-51.98
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250004977405	1	32	0.0	-50.70	282.85	-2.29	-52.99
CN1C=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250004977406	0	30	0.0	-68.28	276.85	-3.25	-71.53
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977407	0	39	0.0	-58.84	319.58	-0.93	-59.77
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)C=N1	REAL250004977408	1	37	0.0	-49.46	304.59	-1.16	-50.62
CN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)C=N1	REAL250004977410	0	38	0.0	-45.27	313.76	-0.00	-45.27
CN1C=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)C=N1	REAL250004977411	0	37	0.0	-67.67	310.90	-1.78	-69.45
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977412	1	37	0.0	-49.72	322.43	-3.28	-53.00
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)C=N1	REAL250004977413	0	37	0.0	-43.18	312.39	-0.78	-43.96
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)C=N1	REAL250004977414	0	35	0.0	-67.49	304.18	-3.86	-71.35
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977415	0	34	0.0	-54.44	305.11	-0.79	-55.23
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)C=N1	REAL250004977416	0	37	0.0	-67.23	307.63	-0.57	-67.80
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)C=N1	REAL250004977417	1	39	0.0	-45.14	316.05	-1.31	-46.45
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)C=N1	REAL250004977418	0	37	0.0	-69.33	310.59	-1.64	-70.97
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)C=N1	REAL250004977421	0	33	0.0	-84.07	303.82	-2.90	-86.97
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C=N1	REAL250004977422	1	30	0.0	-84.10	285.32	-3.67	-87.77
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=N1	REAL250004977423	0	34	0.0	-64.36	293.12	-2.32	-66.68
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)C=N1	REAL250004977424	0	38	0.0	-57.71	312.97	0.07	-57.64
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])C=N1	REAL250004977425	0	38	0.0	-46.73	302.53	-0.96	-47.69
CN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)C=N1	REAL250004977426	0	38	0.0	-45.23	321.35	0.18	-45.05
CN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250004977428	0	32	0.0	-68.26	287.49	-2.17	-70.43
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)C=N1	REAL250004977429	1	35	0.0	-56.59	305.75	-1.39	-57.98
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977431	0	39	0.0	-44.17	323.14	-1.14	-45.31
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004977432	0	35	0.0	-51.03	296.32	-1.92	-52.95
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C=N1	REAL250004977433	0	31	0.0	-69.80	289.57	-4.79	-74.59
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C=N1	REAL250004977433	1	31	0.0	-86.33	289.47	-4.78	-91.11
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)C=N1	REAL250004977434	0	37	0.0	-40.11	307.91	-0.27	-40.38
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)C=N1	REAL250004977435	0	38	0.0	-68.69	313.79	-0.43	-69.12
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977437	0	36	0.0	-42.62	298.23	-1.79	-44.41
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977438	0	36	0.0	-43.44	298.64	-1.81	-45.25
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)C=N1	REAL250004977439	0	37	0.0	-40.93	307.93	-0.27	-41.20
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C=N1	REAL250004977440	0	35	0.0	-48.05	303.33	-1.11	-49.16
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977441	0	39	0.0	-46.46	323.01	-1.29	-47.75
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)C=N1	REAL250004977442	0	37	0.0	-67.12	307.63	-0.56	-67.68
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C=N1	REAL250004977444	0	35	0.0	-66.97	300.47	-0.76	-67.73
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]C2)C=N1	REAL250004977445	0	38	0.0	-58.81	320.84	-0.42	-59.23
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)C=N1	REAL250004977446	0	38	0.0	-62.84	318.46	0.59	-62.25
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])C=N1	REAL250004977447	0	35	0.0	-46.40	290.92	-3.86	-50.26
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977448	0	33	0.0	-44.82	284.49	-2.41	-47.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977449	0	33	0.0	-43.97	284.49	-2.42	-46.39
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004977450	0	34	0.0	-61.29	290.72	-2.22	-63.51
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)C=N1	REAL250004977451	1	38	0.0	-50.29	315.00	-0.77	-51.06
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)C=N1	REAL250004977452	0	33	0.0	-75.07	293.62	-4.47	-79.54
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)C=N1	REAL250004977455	0	38	0.0	-65.04	312.68	-0.34	-65.38
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)C=N1	REAL250004977457	0	34	0.0	-69.75	307.36	-2.93	-72.68
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977460	1	33	0.0	-47.41	288.39	-2.53	-49.94
CN1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)C=N1	REAL250004977461	0	37	0.0	-56.08	306.00	-0.91	-56.99
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977462	0	33	0.0	-69.50	292.73	-2.74	-72.24
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)C=N1	REAL250004977463	0	33	0.0	-87.10	306.83	-2.90	-90.00
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=N1	REAL250004977464	0	34	0.0	-46.72	291.92	-1.83	-48.55
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C=N1	REAL250004977465	0	35	0.0	-58.09	297.89	-1.95	-60.04
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C=N1	REAL250004977466	0	35	0.0	-71.94	297.03	-0.92	-72.86
CN1C=C(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)C=N1	REAL250004977467	0	35	0.0	-70.63	303.59	-3.92	-74.55
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)C=N1	REAL250004977468	0	38	0.0	-62.36	311.64	-1.00	-63.36
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C=N1	REAL250004977469	0	35	0.0	-70.13	296.11	-0.59	-70.72
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)C=N1	REAL250004977470	0	38	0.0	-57.80	315.51	-0.40	-58.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=N1	REAL250004977471	0	34	0.0	-66.73	294.46	-2.35	-69.08
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C=N1	REAL250004977472	0	35	0.0	-70.78	304.24	-1.42	-72.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)C=N1	REAL250004977473	1	32	0.0	-71.18	293.83	-1.69	-72.87
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)C=N1	REAL250004977474	0	38	0.0	-42.11	299.71	-0.33	-42.44
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)C=N1	REAL250004977475	0	37	0.0	-56.17	307.22	-0.96	-57.13
CN1C=C(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)C=N1	REAL250004977476	0	37	0.0	-64.28	315.01	-1.70	-65.98
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C=N1	REAL250004977477	0	35	0.0	-52.79	297.16	-0.92	-53.71
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)C=N1	REAL250004977478	0	38	0.0	-71.27	306.70	-0.20	-71.47
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C=N1	REAL250004977479	0	35	0.0	-56.74	301.82	-0.88	-57.62
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)C=N1	REAL250004977480	0	34	0.0	-77.10	298.59	-2.11	-79.21
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)C=N1	REAL250004977481	0	34	0.0	-71.33	301.82	-2.08	-73.41
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250004977482	0	32	0.0	-76.23	286.24	-2.14	-78.37
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)C=N1	REAL250004977483	0	38	0.0	-54.02	312.14	-1.21	-55.23
CN1C=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250004977484	0	32	0.0	-59.91	281.48	-1.44	-61.35
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977486	1	35	0.0	-41.56	298.41	-2.46	-44.02
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C=N1	REAL250004977487	0	35	0.0	-42.87	293.67	-0.79	-43.66
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)C=N1	REAL250004977488	1	38	0.0	-50.19	314.63	-0.43	-50.62
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)C=N1	REAL250004977489	0	34	0.0	-82.26	312.45	-3.11	-85.37
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C[NH2+]1	REAL250004977490	0	34	0.0	-57.89	292.42	-1.38	-59.27
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004977491	1	32	0.0	-43.05	287.20	-0.20	-43.25
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004977493	0	32	0.0	-40.32	287.82	1.16	-39.16
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004977495	1	32	0.0	-42.83	287.22	-0.30	-43.13
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004977496	1	32	0.0	-43.09	287.22	-0.30	-43.39
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004977497	0	33	0.0	-58.58	297.98	0.59	-57.99
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977498	1	29	0.0	-41.82	278.52	-1.10	-42.92
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977500	0	29	0.0	-39.18	279.16	0.26	-38.92
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977501	1	29	0.0	-41.86	278.53	-1.10	-42.96
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977502	1	29	0.0	-42.31	278.52	-1.10	-43.41
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977503	0	30	0.0	-64.95	288.07	-0.43	-65.38
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977504	1	27	0.0	-45.49	266.13	-1.25	-46.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977505	1	30	0.0	-43.35	284.58	-0.44	-43.79
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977507	0	27	0.0	-42.21	266.76	0.10	-42.11
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977509	0	30	0.0	-54.32	288.31	0.65	-53.67
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977510	0	30	0.0	-42.87	283.72	-0.37	-43.24
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977511	1	27	0.0	-45.10	265.75	-1.19	-46.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977512	0	30	0.0	-41.01	283.64	0.61	-40.40
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977513	1	27	0.0	-44.93	265.77	-1.19	-46.12
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977514	0	30	0.0	-40.65	288.44	0.95	-39.70
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977515	0	30	0.0	-41.09	283.64	0.60	-40.49
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977516	0	30	0.0	-60.35	283.96	-0.54	-60.89
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977517	0	30	0.0	-42.00	283.72	-0.37	-42.37
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977518	0	30	0.0	-42.84	283.72	-0.37	-43.21
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977519	1	30	0.0	-43.87	284.58	-0.44	-44.31
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977520	0	30	0.0	-41.10	283.64	0.61	-40.49
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977524	0	28	0.0	-61.78	276.90	-0.47	-62.25
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977525	0	41	0.0	-54.60	319.76	0.47	-54.13
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004977526	0	40	0.0	-41.26	310.09	-1.10	-42.36
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004977527	0	42	0.0	-41.80	321.47	1.24	-40.56
CC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1CCCCC1	REAL250004977528	0	45	0.0	-42.36	343.63	2.03	-40.33
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004977529	0	37	0.0	-73.67	290.66	0.30	-73.37
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C(C(C)[NH3+])S1	REAL250004977530	0	35	0.0	-74.05	310.68	-1.40	-75.45
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004977531	1	40	0.0	-51.89	301.68	0.59	-51.30
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004977533	0	43	0.0	-60.48	321.76	1.77	-58.71
CC(C)S(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004977534	0	40	0.0	-42.49	328.49	2.81	-39.68
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC[NH2+]C1	REAL250004977535	0	40	0.0	-46.44	313.23	0.15	-46.29
CC(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004977536	0	37	0.0	-66.19	292.44	1.19	-65.00
CC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004977537	0	40	0.0	-77.28	318.80	0.93	-76.35
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977539	0	38	0.0	-41.76	306.17	0.40	-41.36
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977540	0	38	0.0	-47.57	318.90	-0.38	-47.95
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004977541	0	30	0.0	-82.77	278.45	-0.64	-83.41
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977542	0	38	0.0	-41.74	306.43	0.36	-41.38
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL250004977543	0	38	0.0	-70.71	315.10	1.11	-69.60
CC(C)S(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004977544	0	37	0.0	-63.30	303.97	0.84	-62.46
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004977545	0	42	0.0	-69.41	321.51	1.76	-67.65
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004977546	0	42	0.0	-71.82	321.68	1.80	-70.02
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004977547	0	32	0.0	-81.71	292.46	-2.14	-83.85
CC(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004977548	0	34	0.0	-39.94	286.24	0.75	-39.19
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004977549	0	43	0.0	-44.96	323.81	2.31	-42.65
CC(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004977550	0	40	0.0	-62.97	304.14	1.50	-61.47
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004977551	1	42	0.0	-45.08	314.23	1.27	-43.81
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977553	0	38	0.0	-50.13	292.93	-0.59	-50.72
CC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004977554	0	39	0.0	-43.06	291.95	-0.10	-43.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004977555	0	36	0.0	-83.39	303.05	0.39	-83.00
CCCCCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977556	1	47	0.0	-45.00	374.58	2.68	-42.32
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977557	1	36	0.0	-38.01	313.74	-0.38	-38.39
CC(C)S(=O)(=O)[N-]C(=O)CCCCC1CC[NH2+]CC1	REAL250004977559	0	45	0.0	-73.79	352.00	2.97	-70.82
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004977560	0	37	0.0	-91.55	309.98	1.46	-90.09
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]CC1	REAL250004977561	0	40	0.0	-55.75	313.02	-0.06	-55.81
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]C1	REAL250004977562	0	37	0.0	-55.58	300.01	-0.73	-56.31
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004977563	1	36	0.0	-56.22	309.70	0.03	-56.19
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C1=CC=CC=C1	REAL250004977564	0	42	0.0	-37.60	328.62	1.92	-35.68
CC(C)S(=O)(=O)[N-]C(=O)CN1CCCCC([NH3+])C1=O	REAL250004977566	0	40	0.0	-64.90	322.40	-0.73	-65.63
CC(C)S(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004977567	0	39	0.0	-69.03	303.93	0.85	-68.18
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)[NH3+]	REAL250004977568	0	38	0.0	-46.05	290.00	0.14	-45.91
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977569	0	41	0.0	-41.49	300.95	0.63	-40.86
CC(C)C([NH3+])C(=O)NCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977570	0	42	0.0	-73.59	341.81	-1.78	-75.37
CC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004977571	0	37	0.0	-50.74	295.58	1.27	-49.47
CC(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004977572	0	40	0.0	-68.88	330.82	-1.42	-70.30
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977573	0	39	0.0	-47.08	321.44	2.78	-44.30
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004977574	0	37	0.0	-66.92	309.94	-0.84	-67.76
CC(C)S(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004977574	1	37	0.0	-86.46	311.12	-0.65	-87.11
CC(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004977575	0	36	0.0	-75.89	315.28	0.18	-75.71
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004977576	1	37	0.0	-49.84	297.96	0.47	-49.37
CC(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004977577	0	35	0.0	-82.13	297.44	1.43	-80.70
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977578	0	41	0.0	-49.31	312.62	0.14	-49.17
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004977579	0	40	0.0	-72.88	320.82	2.13	-70.75
CC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004977580	0	33	0.0	-63.40	274.04	-0.02	-63.42
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004977581	0	38	0.0	-85.23	329.39	-1.78	-87.01
CC(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004977582	0	34	0.0	-51.19	277.73	-2.81	-54.00
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004977584	0	39	0.0	-47.42	295.68	0.17	-47.25
CC(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004977587	0	35	0.0	-36.25	277.83	1.06	-35.19
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004977588	0	37	0.0	-39.50	302.74	1.64	-37.86
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004977593	0	38	0.0	-47.09	292.36	-0.61	-47.70
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004977594	0	37	0.0	-42.52	293.38	0.81	-41.71
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977596	0	37	0.0	-48.47	301.84	-0.91	-49.38
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004977597	0	34	0.0	-65.16	275.92	-1.44	-66.60
CC(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004977599	0	37	0.0	-72.01	303.74	1.32	-70.69
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL250004977600	0	40	0.0	-65.82	324.99	2.82	-63.00
CC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004977601	0	35	0.0	-56.38	284.05	-1.46	-57.84
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004977602	0	37	0.0	-58.29	285.64	-1.27	-59.56
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC(C[NH3+])=C1	REAL250004977604	0	33	0.0	-80.88	287.41	-0.95	-81.83
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)C[NH2+]CCO1	REAL250004977605	0	38	0.0	-48.95	307.53	-2.19	-51.14
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004977606	0	36	0.0	-44.14	315.10	-3.90	-48.04
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=C(C[NH3+])C=CC2=N1	REAL250004977607	0	36	0.0	-101.15	315.26	0.62	-100.53
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004977608	0	33	0.0	-46.02	281.66	-1.51	-47.53
CC(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004977609	0	37	0.0	-59.12	300.67	1.27	-57.85
CC(C)S(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004977610	0	40	0.0	-40.28	293.69	-0.59	-40.87
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004977611	0	30	0.0	-58.33	265.69	-1.32	-59.65
CC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004977612	0	37	0.0	-57.62	290.89	0.91	-56.71
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977613	0	37	0.0	-54.05	304.40	1.24	-52.81
CC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004977614	0	39	0.0	-69.32	297.59	0.51	-68.81
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004977616	0	36	0.0	-89.98	312.12	-1.10	-91.08
CC(C)S(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]([NH3+])C1	REAL250004977617	0	40	0.0	-64.01	330.94	1.71	-62.30
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004977618	0	38	0.0	-88.48	315.37	1.06	-87.42
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL250004977619	0	38	0.0	-78.77	312.91	2.24	-76.53
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004977620	0	43	0.0	-44.33	317.69	2.78	-41.55
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004977621	0	45	0.0	-55.07	328.94	2.04	-53.03
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL250004977622	1	38	0.0	-39.41	309.84	1.22	-38.19
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004977623	0	37	0.0	-83.06	309.30	-1.18	-84.24
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004977624	0	32	0.0	-86.53	294.35	-2.06	-88.59
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004977625	0	33	0.0	-87.24	286.83	0.28	-86.96
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004977627	1	37	0.0	-39.69	306.98	2.34	-37.35
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977628	0	38	0.0	-41.82	301.57	1.29	-40.53
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004977630	0	39	0.0	-42.77	322.78	1.81	-40.96
CC(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004977631	0	38	0.0	-75.97	313.82	0.33	-75.64
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004977632	0	36	0.0	-40.33	301.34	1.10	-39.23
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004977633	0	33	0.0	-76.88	286.84	0.27	-76.61
CC(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004977639	0	37	0.0	-65.66	295.49	1.35	-64.31
COC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]CC1	REAL250004977641	0	37	0.0	-51.83	287.82	-1.26	-53.09
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977643	1	33	0.0	-47.76	290.57	-0.80	-48.56
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977645	1	33	0.0	-47.73	290.32	-0.76	-48.49
CC(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004977646	0	39	0.0	-68.52	308.59	1.43	-67.09
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004977647	1	37	0.0	-42.45	298.03	2.82	-39.63
CC(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004977649	0	39	0.0	-71.17	309.00	1.41	-69.76
CC(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004977650	0	37	0.0	-70.43	302.89	0.36	-70.07
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C1CC[NH2+]CC1	REAL250004977651	0	41	0.0	-86.34	328.18	3.03	-83.31
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004977653	0	36	0.0	-59.87	302.85	0.70	-59.17
CC(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004977655	0	39	0.0	-65.75	323.65	1.81	-63.94
CC(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004977657	0	33	0.0	-51.31	284.84	0.21	-51.10
CC(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004977658	0	34	0.0	-40.06	277.70	-1.40	-41.46
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004977659	1	29	0.0	-80.93	273.08	-2.85	-83.78
CC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004977664	0	39	0.0	-42.61	322.81	1.80	-40.81
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977666	0	36	0.0	-43.28	308.17	0.04	-43.24
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC[NH2+]1	REAL250004977668	0	37	0.0	-45.04	298.74	1.75	-43.29
CC(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004977670	0	42	0.0	-51.14	308.76	0.73	-50.41
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004977675	0	37	0.0	-59.73	298.06	2.51	-57.22
CC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004977676	0	37	0.0	-42.33	305.53	-0.26	-42.59
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977677	0	39	0.0	-61.53	319.62	-2.93	-64.46
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004977678	0	39	0.0	-42.76	322.79	1.81	-40.95
CC(C)S(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004977680	0	39	0.0	-37.88	311.77	1.63	-36.25
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004977681	0	37	0.0	-79.17	306.98	2.33	-76.84
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004977682	0	37	0.0	-70.81	301.12	2.30	-68.51
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004977683	1	42	0.0	-44.39	325.87	1.17	-43.22
CC(C)S(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004977686	0	38	0.0	-69.78	312.99	-0.43	-70.21
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004977688	0	33	0.0	-71.82	277.99	0.04	-71.78
CC(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004977689	0	37	0.0	-47.16	302.62	1.66	-45.50
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004977690	0	31	0.0	-69.77	277.17	-2.52	-72.29
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977692	0	41	0.0	-39.17	315.95	1.69	-37.48
C[NH2+]C(C(=O)[N-]S(=O)(=O)C(C)C)C1=CN(C)N=C1	REAL250004977693	1	36	0.0	-44.51	307.34	-0.30	-44.81
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004977694	0	37	0.0	-55.52	302.66	-1.03	-56.55
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977695	1	38	0.0	-43.84	302.72	-0.11	-43.95
CC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004977698	0	34	0.0	-69.37	280.61	-0.72	-70.09
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004977699	0	32	0.0	-84.87	286.39	-3.33	-88.20
CC(C)S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004977700	0	37	0.0	-38.18	308.17	2.25	-35.93
CC(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004977703	0	34	0.0	-45.01	274.73	-1.53	-46.54
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004977705	0	34	0.0	-81.88	289.92	1.56	-80.32
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004977706	0	34	0.0	-79.67	299.03	1.43	-78.24
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL250004977708	0	40	0.0	-59.31	320.98	2.74	-56.57
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004977709	0	38	0.0	-40.02	293.24	-0.16	-40.18
CC(C)S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004977711	0	40	0.0	-61.98	324.45	1.02	-60.96
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004977713	0	33	0.0	-42.97	278.34	0.31	-42.66
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004977714	0	32	0.0	-68.55	281.92	-1.52	-70.07
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004977716	0	35	0.0	-84.40	307.64	-2.53	-86.93
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004977717	0	36	0.0	-85.94	304.54	1.00	-84.94
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977721	1	38	0.0	-44.74	306.40	0.03	-44.71
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004977722	0	37	0.0	-61.08	284.96	0.83	-60.25
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004977723	0	38	0.0	-40.01	293.49	-0.20	-40.21
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004977724	0	42	0.0	-44.73	344.83	2.60	-42.13
CC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004977725	0	42	0.0	-44.59	344.83	2.60	-41.99
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004977726	0	43	0.0	-80.92	333.74	1.26	-79.66
CC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004977727	0	39	0.0	-38.84	310.55	1.30	-37.54
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004977728	0	40	0.0	-58.35	314.43	2.05	-56.30
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004977729	0	43	0.0	-66.78	321.53	2.00	-64.78
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004977730	1	39	0.0	-51.15	298.27	0.37	-50.78
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004977732	1	34	0.0	-51.65	273.84	-2.43	-54.08
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004977733	0	34	0.0	-46.18	295.75	0.84	-45.34
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977734	0	38	0.0	-41.29	298.09	-0.04	-41.33
CC(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004977735	0	39	0.0	-58.13	309.07	1.66	-56.47
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004977736	0	36	0.0	-89.68	308.10	1.10	-88.58
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977737	1	35	0.0	-54.38	301.05	-1.18	-55.56
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004977738	0	34	0.0	-82.17	299.04	1.40	-80.77
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL250004977740	0	38	0.0	-47.38	307.09	1.22	-46.16
CC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004977741	0	39	0.0	-63.95	308.70	0.50	-63.45
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977743	0	35	0.0	-43.65	296.34	-1.10	-44.75
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004977745	0	40	0.0	-82.97	327.85	2.65	-80.32
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004977747	0	32	0.0	-43.45	277.35	-3.12	-46.57
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCCC1	REAL250004977748	0	45	0.0	-40.43	331.50	1.73	-38.70
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004977749	0	39	0.0	-61.61	293.93	0.69	-60.92
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004977750	0	37	0.0	-77.13	308.15	-1.18	-78.31
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004977751	0	32	0.0	-75.98	281.86	-1.55	-77.53
CC(C)S(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004977752	0	36	0.0	-70.36	309.04	-2.34	-72.70
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(C[NH3+])=N1	REAL250004977755	1	32	0.0	-78.06	290.28	-1.98	-80.04
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004977756	0	37	0.0	-57.81	293.83	-1.51	-59.32
CC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004977757	0	39	0.0	-58.23	309.07	1.66	-56.57
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004977758	1	39	0.0	-52.60	307.47	0.13	-52.47
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004977760	0	35	0.0	-74.67	292.91	-2.21	-76.88
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977761	1	34	0.0	-56.10	284.72	-2.48	-58.58
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004977762	0	39	0.0	-58.11	296.46	0.13	-57.98
CC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004977763	0	39	0.0	-72.63	306.31	1.04	-71.59
CC(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004977764	0	39	0.0	-53.35	306.88	0.60	-52.75
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004977765	0	33	0.0	-64.35	282.26	0.00	-64.35
CC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004977766	0	34	0.0	-75.91	281.61	-1.67	-77.58
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004977767	0	34	0.0	-74.35	287.20	0.53	-73.82
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1CCCCC1	REAL250004977768	0	45	0.0	-42.15	343.45	2.03	-40.12
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004977772	0	37	0.0	-59.82	293.98	0.86	-58.96
CC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004977773	0	40	0.0	-67.23	309.46	-1.56	-68.79
CC(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004977774	0	40	0.0	-82.05	323.82	-0.03	-82.08
CC(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004977775	0	39	0.0	-61.03	309.55	1.03	-60.00
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004977777	1	40	0.0	-43.93	318.47	1.07	-42.86
CC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004977778	0	37	0.0	-69.32	297.93	-2.17	-71.49
CC(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004977779	0	39	0.0	-57.34	307.89	1.16	-56.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)C)CC(OC)C1	REAL250004977781	0	37	0.0	-53.06	300.59	-0.75	-53.81
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004977782	1	40	0.0	-49.22	297.57	-1.33	-50.55
CC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004977783	1	34	0.0	-51.25	278.85	-4.34	-55.59
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004977784	0	39	0.0	-38.71	302.95	1.38	-37.33
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004977785	0	40	0.0	-60.96	301.52	1.51	-59.45
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977786	0	39	0.0	-46.26	322.27	2.98	-43.28
CC[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977787	0	42	0.0	-36.07	344.63	3.55	-32.52
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004977788	1	42	0.0	-44.23	326.11	1.13	-43.10
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004977793	0	34	0.0	-65.77	286.18	-1.43	-67.20
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004977794	0	37	0.0	-81.60	291.23	-0.01	-81.61
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004977795	0	42	0.0	-42.20	327.03	1.44	-40.76
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004977796	0	30	0.0	-45.34	271.81	-0.77	-46.11
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004977797	1	40	0.0	-38.79	318.27	-0.36	-39.15
CC(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004977798	0	34	0.0	-69.46	286.38	-0.40	-69.86
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004977799	0	36	0.0	-44.01	308.00	1.13	-42.88
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004977800	0	37	0.0	-60.69	299.19	1.20	-59.49
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004977801	0	43	0.0	-52.93	336.37	2.65	-50.28
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004977802	0	37	0.0	-43.83	284.89	0.95	-42.88
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977805	0	37	0.0	-58.42	293.61	-0.25	-58.67
CC(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004977806	0	40	0.0	-38.43	317.63	2.00	-36.43
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004977807	0	37	0.0	-40.03	292.84	1.25	-38.78
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004977809	0	42	0.0	-40.35	318.79	1.31	-39.04
CC(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])C2=CC=CC=C21	REAL250004977810	0	40	0.0	-78.78	314.66	2.30	-76.48
CC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004977811	0	39	0.0	-72.10	300.72	0.49	-71.61
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004977812	0	37	0.0	-39.40	302.49	1.53	-37.87
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004977813	0	43	0.0	-46.41	330.09	2.70	-43.71
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]CC1	REAL250004977815	0	45	0.0	-59.35	324.15	2.85	-56.50
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004977816	1	33	0.0	-50.97	281.13	-0.49	-51.46
C=CCOCC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]C1	REAL250004977817	0	41	0.0	-55.76	334.77	0.82	-54.94
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977818	1	34	0.0	-49.55	284.26	-2.51	-52.06
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004977819	0	40	0.0	-60.65	312.18	1.56	-59.09
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004977820	0	43	0.0	-43.36	326.73	2.10	-41.26
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004977822	1	37	0.0	-46.62	298.10	-1.77	-48.39
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977823	1	36	0.0	-62.82	305.77	-1.02	-63.84
CC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004977824	0	34	0.0	-39.21	283.70	-0.45	-39.66
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=C(Cl)S1	REAL250004977825	0	30	0.0	-68.57	292.00	-0.17	-68.74
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004977826	0	33	0.0	-40.84	276.97	0.36	-40.48
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004977827	0	43	0.0	-76.51	327.00	2.04	-74.47
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)C)C[NH2+]C1	REAL250004977828	0	34	0.0	-59.54	283.57	-0.09	-59.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004977829	0	37	0.0	-85.54	306.99	2.33	-83.21
CC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004977830	0	39	0.0	-60.53	304.25	0.98	-59.55
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]CC1	REAL250004977832	0	40	0.0	-66.11	303.34	1.21	-64.90
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004977833	0	40	0.0	-41.37	311.57	1.63	-39.74
CC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004977834	0	32	0.0	-45.70	289.32	0.49	-45.21
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004977835	0	40	0.0	-46.13	303.00	1.76	-44.37
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004977836	0	40	0.0	-39.22	313.59	1.89	-37.33
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004977837	0	40	0.0	-64.45	323.76	2.05	-62.40
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004977839	1	40	0.0	-45.42	303.62	1.13	-44.29
CC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004977840	0	32	0.0	-52.18	282.05	-1.84	-54.02
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC[NH2+]CC1	REAL250004977841	0	43	0.0	-47.25	314.62	2.57	-44.68
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004977842	0	37	0.0	-41.06	297.65	1.17	-39.89
CC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004977844	0	33	0.0	-59.41	274.84	-0.20	-59.61
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004977847	0	40	0.0	-55.47	302.68	1.49	-53.98
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004977848	1	33	0.0	-50.04	283.01	-0.67	-50.71
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977850	0	38	0.0	-47.47	318.90	-0.38	-47.85
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004977851	0	38	0.0	-71.47	312.27	1.84	-69.63
CC(C)S(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004977852	0	43	0.0	-50.22	318.04	1.50	-48.72
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004977853	0	39	0.0	-80.34	307.78	0.38	-79.96
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004977854	0	37	0.0	-77.45	306.90	1.10	-76.35
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004977855	1	39	0.0	-49.50	284.48	0.28	-49.22
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004977856	0	42	0.0	-52.18	314.44	1.52	-50.66
CC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004977858	0	36	0.0	-52.60	312.22	-0.48	-53.08
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004977859	0	37	0.0	-45.45	285.58	1.05	-44.40
CC(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004977860	0	34	0.0	-68.50	285.95	-0.39	-68.89
CC(C)S(=O)(=O)[N-]C(=O)CCCCCCCCC[NH3+]	REAL250004977862	0	47	0.0	-78.55	378.06	2.72	-75.83
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]CC1	REAL250004977863	0	38	0.0	-55.66	298.45	1.70	-53.96
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004977866	0	41	0.0	-43.64	318.93	-0.24	-43.88
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2(C)C	REAL250004977867	0	41	0.0	-76.29	325.13	-1.16	-77.45
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004977870	1	39	0.0	-57.77	312.18	0.28	-57.49
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004977871	0	38	0.0	-75.18	311.34	-1.66	-76.84
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977873	1	32	0.0	-38.52	278.99	-1.88	-40.40
CC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004977875	0	40	0.0	-58.84	318.42	1.94	-56.90
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C[NH3+])=C1	REAL250004977878	0	40	0.0	-77.79	336.88	2.26	-75.53
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C[NH3+])C=C1	REAL250004977879	0	40	0.0	-86.08	336.88	2.27	-83.81
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004977881	0	37	0.0	-61.76	306.93	0.38	-61.38
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1[NH3+]	REAL250004977883	0	37	0.0	-43.38	285.36	0.63	-42.75
CC(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004977884	0	37	0.0	-70.87	289.55	1.65	-69.22
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004977886	0	37	0.0	-62.70	293.41	0.89	-61.81
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004977887	0	39	0.0	-61.27	320.96	1.55	-59.72
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004977889	1	37	0.0	-51.10	292.21	0.23	-50.87
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004977890	0	36	0.0	-77.26	308.97	0.91	-76.35
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004977891	0	40	0.0	-38.21	324.87	3.11	-35.10
CC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004977893	0	40	0.0	-72.11	315.61	0.60	-71.51
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC[NH2+]CC1	REAL250004977894	0	43	0.0	-53.28	318.66	0.30	-52.98
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004977895	0	43	0.0	-54.73	325.05	2.73	-52.00
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004977896	1	41	0.0	-54.92	319.17	-1.41	-56.33
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004977897	0	34	0.0	-50.24	279.05	-2.25	-52.49
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004977898	0	41	0.0	-74.12	324.61	2.30	-71.82
CC(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004977899	0	33	0.0	-69.77	282.79	-0.23	-70.00
CC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004977900	0	39	0.0	-62.66	310.32	0.93	-61.73
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977901	0	38	0.0	-55.88	298.97	0.31	-55.57
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004977902	0	39	0.0	-57.86	300.82	1.28	-56.58
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004977903	0	40	0.0	-40.59	313.68	1.91	-38.68
CC(C)S(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004977904	0	37	0.0	-59.49	298.43	0.86	-58.63
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004977905	1	39	0.0	-45.37	314.01	0.40	-44.97
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004977906	1	40	0.0	-48.37	316.43	1.25	-47.12
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004977907	0	40	0.0	-46.20	300.06	0.40	-45.80
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004977910	0	40	0.0	-56.94	319.17	0.78	-56.16
CC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004977911	0	36	0.0	-56.44	286.51	0.69	-55.75
CC(C)S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004977912	0	40	0.0	-83.23	309.23	0.38	-82.85
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004977913	0	37	0.0	-43.81	292.45	1.30	-42.51
CC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004977914	0	38	0.0	-70.85	296.93	1.63	-69.22
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004977915	0	41	0.0	-59.19	319.90	-0.77	-59.96
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004977916	0	41	0.0	-81.30	318.07	-0.94	-82.24
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977918	1	39	0.0	-46.82	321.63	-1.25	-48.07
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977919	1	36	0.0	-46.91	301.12	-1.96	-48.87
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004977920	1	40	0.0	-47.17	317.24	-1.26	-48.43
CC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004977921	0	33	0.0	-57.15	283.37	-4.94	-62.09
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004977922	0	34	0.0	-68.81	282.95	-2.58	-71.39
CC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004977923	0	43	0.0	-51.69	328.43	2.06	-49.63
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004977924	1	38	0.0	-42.00	295.38	-0.02	-42.02
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977925	0	37	0.0	-88.11	313.91	0.71	-87.40
CC(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004977927	0	33	0.0	-43.10	280.82	0.29	-42.81
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004977928	0	40	0.0	-53.55	304.05	0.39	-53.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCC2[NH3+]	REAL250004977929	0	40	0.0	-89.46	324.09	2.05	-87.41
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977930	0	37	0.0	-74.44	297.76	-1.07	-75.51
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004977931	0	40	0.0	-60.48	307.49	1.22	-59.26
CC(C)S(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004977933	0	43	0.0	-53.57	317.29	1.58	-51.99
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004977934	0	37	0.0	-70.98	308.98	-0.15	-71.13
CC(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004977935	0	37	0.0	-78.97	317.89	0.70	-78.27
CC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004977936	0	36	0.0	-62.59	290.45	0.74	-61.85
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004977937	0	39	0.0	-77.09	299.39	0.13	-76.96
CC(C)S(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004977938	0	37	0.0	-71.43	306.55	-1.54	-72.97
CC(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004977939	0	39	0.0	-74.40	306.17	0.23	-74.17
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C(C)(C)C)C1	REAL250004977940	0	45	0.0	-62.77	337.38	1.97	-60.80
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004977944	0	32	0.0	-82.57	282.77	-1.64	-84.21
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004977945	0	37	0.0	-54.85	301.03	2.26	-52.59
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004977946	0	39	0.0	-59.73	324.27	1.35	-58.38
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004977947	0	40	0.0	-59.16	295.40	0.83	-58.33
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004977948	0	43	0.0	-56.25	310.95	1.82	-54.43
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004977949	0	38	0.0	-37.36	304.15	-0.42	-37.78
CC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004977950	1	40	0.0	-46.63	299.86	0.87	-45.76
CC(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004977951	0	41	0.0	-75.20	316.22	-1.05	-76.25
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004977952	1	37	0.0	-57.39	309.50	0.49	-56.90
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004977953	0	39	0.0	-54.75	305.11	0.55	-54.20
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004977954	0	37	0.0	-61.02	290.34	1.34	-59.68
CC(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004977956	0	37	0.0	-70.97	295.25	-0.85	-71.82
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004977957	0	37	0.0	-42.21	281.42	0.28	-41.93
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004977958	0	43	0.0	-80.03	333.19	1.32	-78.71
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004977959	0	40	0.0	-74.55	313.39	1.73	-72.82
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004977960	0	37	0.0	-59.08	303.95	-0.19	-59.27
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004977961	0	37	0.0	-42.59	290.90	1.77	-40.82
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004977965	1	40	0.0	-46.78	299.47	0.97	-45.81
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004977966	0	43	0.0	-61.02	315.80	1.03	-59.99
CC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004977967	1	34	0.0	-54.67	284.71	-0.12	-54.79
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004977969	0	36	0.0	-69.18	307.11	-0.69	-69.87
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=C1C[NH3+]	REAL250004977970	0	39	0.0	-89.56	320.78	1.29	-88.27
C[NH2+]CC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004977971	0	42	0.0	-82.81	342.52	3.16	-79.65
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977972	0	37	0.0	-47.83	295.08	-1.11	-48.94
CC(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004977973	0	37	0.0	-72.35	302.31	-1.91	-74.26
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004977974	0	39	0.0	-50.38	318.85	2.20	-48.18
CC(C)S(=O)(=O)[N-]C(=O)C1COC2(C1)CC[NH2+]CC2	REAL250004977975	0	41	0.0	-67.92	322.04	0.15	-67.77
CC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CCC1(F)F	REAL250004977976	0	39	0.0	-59.26	304.10	1.25	-58.01
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977977	0	38	0.0	-42.99	301.91	-0.07	-43.06
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004977978	0	34	0.0	-48.47	275.24	-0.82	-49.29
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004977979	0	37	0.0	-68.61	292.51	0.87	-67.74
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977981	0	38	0.0	-41.61	302.07	0.09	-41.52
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004977982	0	40	0.0	-63.97	308.46	1.45	-62.52
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004977983	1	32	0.0	-50.64	285.22	-0.84	-51.48
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C(C[NH3+])S1	REAL250004977984	1	32	0.0	-80.11	290.13	-2.10	-82.21
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004977985	0	37	0.0	-56.33	299.53	0.86	-55.47
CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC[NH2+]C1	REAL250004977986	0	39	0.0	-42.43	294.76	1.78	-40.65
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL250004977987	0	40	0.0	-56.04	326.85	2.69	-53.35
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004977988	0	37	0.0	-44.42	296.89	1.57	-42.85
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004977989	0	34	0.0	-44.11	269.84	-2.69	-46.80
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004977991	0	38	0.0	-84.41	314.89	1.14	-83.27
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004977993	0	39	0.0	-67.80	301.40	0.72	-67.08
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004977994	1	37	0.0	-46.06	295.51	0.74	-45.32
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004977995	1	34	0.0	-43.39	273.00	0.59	-42.80
CC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004977997	0	43	0.0	-45.40	317.30	2.17	-43.23
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(CC[NH3+])=N1	REAL250004978000	0	35	0.0	-83.28	311.79	-1.23	-84.51
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004978001	0	37	0.0	-64.13	291.62	0.86	-63.27
CC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004978002	0	40	0.0	-62.25	303.93	1.71	-60.54
CC(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004978003	0	32	0.0	-63.58	292.99	-1.88	-65.46
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004978004	1	29	0.0	-78.44	273.27	-2.56	-81.00
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004978005	0	33	0.0	-69.63	285.83	-1.66	-71.29
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004978006	0	42	0.0	-55.92	323.48	1.87	-54.05
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004978007	0	41	0.0	-54.34	311.62	0.83	-53.51
CC(C)S(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004978009	0	40	0.0	-71.67	324.57	1.04	-70.63
CC1=CC=C(CC(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004978010	0	42	0.0	-72.17	344.23	2.15	-70.02
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004978012	0	40	0.0	-73.26	313.33	1.71	-71.55
CC(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004978013	0	40	0.0	-72.95	320.81	2.11	-70.84
CC(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004978014	0	32	0.0	-86.03	285.52	-1.58	-87.61
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004978015	0	35	0.0	-41.89	296.25	-0.70	-42.59
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004978016	0	37	0.0	-58.44	304.31	0.41	-58.03
CC(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004978018	0	34	0.0	-69.52	282.53	-2.66	-72.18
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004978019	0	37	0.0	-59.23	294.77	-1.98	-61.21
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004978020	0	41	0.0	-84.86	325.53	-0.91	-85.77
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004978021	0	38	0.0	-61.99	320.96	0.44	-61.55
CC(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004978022	0	37	0.0	-73.41	290.28	0.30	-73.11
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C(CC[NH3+])S1	REAL250004978023	0	35	0.0	-85.41	311.64	-1.35	-86.76
CC[NH2+]CC1CCC(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004978024	0	45	0.0	-74.70	351.22	3.11	-71.59
CC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004978025	0	41	0.0	-65.16	326.30	1.00	-64.16
CC(C)S(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004978026	0	41	0.0	-78.35	320.72	-1.68	-80.03
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(C(C)[NH3+])=N1	REAL250004978027	0	35	0.0	-76.19	310.19	-1.37	-77.56
CC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004978028	0	37	0.0	-55.95	294.46	0.86	-55.09
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004978029	0	39	0.0	-70.92	309.09	-1.60	-72.52
CC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004978030	0	42	0.0	-63.30	313.66	1.47	-61.83
CC(C)S(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004978031	0	37	0.0	-93.00	304.57	1.43	-91.57
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004978032	0	35	0.0	-48.21	279.23	-1.55	-49.76
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1C[NH3+]	REAL250004978035	0	37	0.0	-81.26	314.64	-0.33	-81.59
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004978036	0	37	0.0	-65.04	295.74	0.02	-65.02
CC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004978037	0	36	0.0	-52.18	292.72	0.54	-51.64
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004978038	0	37	0.0	-52.30	303.56	0.53	-51.77
CC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004978039	1	31	0.0	-70.43	272.78	-0.42	-70.85
CC(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004978040	0	37	0.0	-67.70	298.18	0.25	-67.45
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004978041	0	41	0.0	-55.33	318.97	0.03	-55.30
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004978042	0	37	0.0	-60.13	297.42	-0.13	-60.26
CC(C)S(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004978044	0	33	0.0	-53.24	287.35	0.05	-53.19
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004978045	0	37	0.0	-70.95	285.64	1.06	-69.89
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004978046	0	36	0.0	-53.09	296.80	0.37	-52.72
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004978048	0	39	0.0	-54.95	307.37	0.98	-53.97
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004978049	0	33	0.0	-75.84	277.61	-0.84	-76.68
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004978050	0	33	0.0	-69.24	281.00	-0.81	-70.05
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004978051	0	38	0.0	-59.56	305.28	0.44	-59.12
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004978052	0	33	0.0	-37.22	283.57	0.38	-36.84
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004978053	0	36	0.0	-44.72	297.68	-1.84	-46.56
CC(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004978054	0	37	0.0	-51.80	290.85	0.10	-51.70
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL250004978056	0	37	0.0	-82.09	305.46	-0.28	-82.37
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004978057	1	37	0.0	-46.68	294.62	-1.59	-48.27
CC(C)S(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004978058	0	41	0.0	-81.71	322.83	-2.16	-83.87
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](S(C)(=O)=O)C[NH2+]1	REAL250004978060	0	36	0.0	-55.77	311.69	-3.26	-59.03
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004978061	1	34	0.0	-39.54	277.34	-1.20	-40.74
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004978062	0	38	0.0	-78.30	307.81	-1.69	-79.99
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004978063	0	37	0.0	-43.33	301.81	-0.79	-44.12
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004978064	0	37	0.0	-41.26	305.43	-0.67	-41.93
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004978065	1	37	0.0	-48.58	292.33	0.73	-47.85
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004978066	0	33	0.0	-81.50	291.39	-1.83	-83.33
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250004978067	0	38	0.0	-44.34	316.46	0.49	-43.85
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004978068	0	36	0.0	-50.32	306.56	-0.09	-50.41
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978069	1	38	0.0	-48.97	326.17	-0.40	-49.37
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C1	REAL250004978070	0	38	0.0	-59.15	312.15	0.07	-59.08
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004978071	0	37	0.0	-71.36	309.02	-1.07	-72.43
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004978072	0	35	0.0	-52.33	303.46	-1.21	-53.54
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004978073	0	37	0.0	-45.83	304.62	-1.05	-46.88
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004978074	0	36	0.0	-81.53	311.14	-0.70	-82.23
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250004978075	0	38	0.0	-48.70	317.99	-0.24	-48.94
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)C1	REAL250004978076	0	38	0.0	-62.56	321.21	0.47	-62.09
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250004978077	0	38	0.0	-56.47	318.52	-0.44	-56.91
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250004978078	0	38	0.0	-74.44	321.38	-0.52	-74.96
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004978079	0	38	0.0	-43.41	311.96	-0.47	-43.88
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004978080	0	35	0.0	-60.97	300.24	-1.07	-62.04
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004978081	0	36	0.0	-46.21	305.50	0.46	-45.75
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250004978082	0	36	0.0	-45.68	300.65	0.12	-45.56
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004978083	0	35	0.0	-44.80	296.01	-0.30	-45.10
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250004978084	0	38	0.0	-68.38	314.93	0.28	-68.10
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004978085	0	34	0.0	-69.40	295.34	-1.72	-71.12
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004978086	0	38	0.0	-62.23	314.80	0.27	-61.96
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004978087	1	31	0.0	-48.80	273.02	-2.48	-51.28
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004978088	1	37	0.0	-47.55	307.93	-0.78	-48.33
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004978089	0	37	0.0	-74.73	316.83	-0.93	-75.66
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978090	1	34	0.0	-47.73	291.84	-1.73	-49.46
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978092	0	31	0.0	-46.04	274.03	-1.18	-47.22
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004978093	1	38	0.0	-52.91	315.74	-0.65	-53.56
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978095	0	34	0.0	-58.63	295.58	-0.63	-59.26
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250004978096	0	36	0.0	-44.95	305.97	0.42	-44.53
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250004978097	1	38	0.0	-48.43	317.84	-0.17	-48.60
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004978098	0	34	0.0	-45.98	290.99	-1.65	-47.63
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004978099	0	35	0.0	-60.83	297.05	-0.52	-61.35
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004978100	0	38	0.0	-44.50	327.39	1.23	-43.27
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004978101	0	38	0.0	-55.15	327.25	0.93	-54.22
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004978102	0	37	0.0	-42.58	312.88	0.18	-42.40
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004978103	0	35	0.0	-42.54	305.70	0.38	-42.16
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004978104	1	31	0.0	-48.83	273.40	-2.54	-51.37
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250004978105	0	38	0.0	-43.39	314.90	0.54	-42.85
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978106	0	34	0.0	-44.98	290.90	-0.68	-45.66
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004978107	1	37	0.0	-47.57	307.96	-0.80	-48.37
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004978108	0	35	0.0	-45.42	297.18	-0.35	-45.77
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250004978109	0	38	0.0	-43.75	315.38	0.47	-43.28
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004978110	1	31	0.0	-48.95	273.02	-2.47	-51.42
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004978111	1	37	0.0	-48.13	307.96	-0.80	-48.93
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250004978112	0	36	0.0	-73.41	308.81	0.34	-73.07
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004978113	0	38	0.0	-43.26	316.45	0.60	-42.66
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978114	0	34	0.0	-44.55	295.71	-0.33	-44.88
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004978115	0	35	0.0	-69.64	300.16	-1.30	-70.94
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978116	1	37	0.0	-48.23	313.35	-0.96	-49.19
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978117	0	34	0.0	-44.97	290.92	-0.68	-45.65
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004978118	0	34	0.0	-64.62	291.24	-1.83	-66.45
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C1	REAL250004978119	0	38	0.0	-58.90	315.47	0.01	-58.89
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004978120	0	34	0.0	-46.69	291.00	-1.65	-48.34
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004978121	0	34	0.0	-46.00	290.98	-1.65	-47.65
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004978122	1	35	0.0	-52.65	297.05	-1.19	-53.84
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250004978123	0	38	0.0	-46.55	315.35	0.27	-46.28
COC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004978124	0	35	0.0	-65.07	307.65	-2.03	-67.10
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004978125	0	37	0.0	-67.39	313.31	-0.98	-68.37
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004978126	0	37	0.0	-44.07	306.20	-1.03	-45.10
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978127	1	34	0.0	-47.27	291.85	-1.73	-49.00
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004978128	0	38	0.0	-43.93	316.75	0.10	-43.83
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004978130	0	35	0.0	-57.27	298.60	-0.78	-58.05
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)=C1	REAL250004978131	0	35	0.0	-66.20	303.95	-2.23	-68.43
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978132	0	33	0.0	-46.41	301.45	0.16	-46.25
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)CCC1	REAL250004978133	0	38	0.0	-49.34	313.46	0.54	-48.80
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978134	0	37	0.0	-43.15	312.57	0.16	-42.99
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C1	REAL250004978135	0	38	0.0	-41.21	324.33	0.88	-40.33
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004978136	0	38	0.0	-67.54	316.36	0.32	-67.22
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004978137	0	38	0.0	-48.39	315.81	-0.54	-48.93
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004978138	1	38	0.0	-46.31	324.96	-0.23	-46.54
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004978139	1	38	0.0	-49.21	319.74	-0.39	-49.60
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978140	0	37	0.0	-59.47	312.98	0.05	-59.42
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978141	0	37	0.0	-44.40	309.72	0.04	-44.36
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004978142	0	35	0.0	-67.49	299.58	-1.33	-68.82
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004978143	0	37	0.0	-65.79	307.53	-1.21	-67.00
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C1	REAL250004978144	0	38	0.0	-46.26	316.77	0.25	-46.01
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004978145	1	35	0.0	-50.46	299.36	-1.00	-51.46
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004978146	0	37	0.0	-71.11	312.49	-1.20	-72.31
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978147	0	34	0.0	-44.86	290.90	-0.67	-45.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)CC1	REAL250004978148	0	35	0.0	-49.92	303.81	-0.19	-50.11
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004978150	0	38	0.0	-70.42	316.56	-0.72	-71.14
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004978151	0	33	0.0	-67.81	291.05	-0.59	-68.40
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250004978152	0	36	0.0	-66.84	306.24	0.33	-66.51
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978153	1	35	0.0	-47.34	305.10	-1.19	-48.53
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250004978156	0	38	0.0	-61.05	314.94	0.23	-60.82
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250004978157	0	38	0.0	-43.94	316.75	0.10	-43.84
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250004978158	0	38	0.0	-44.94	320.93	-0.11	-45.05
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C1	REAL250004978159	0	38	0.0	-69.18	324.28	-0.51	-69.69
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250004978160	0	38	0.0	-72.09	320.98	-0.59	-72.68
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004978161	0	38	0.0	-56.62	316.16	-0.77	-57.39
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250004978162	0	38	0.0	-66.72	322.25	-0.27	-66.99
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978163	0	37	0.0	-56.28	317.27	0.22	-56.06
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004978164	1	36	0.0	-51.15	307.68	-0.71	-51.86
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004978165	0	34	0.0	-70.00	301.81	-1.68	-71.68
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978166	0	38	0.0	-55.88	330.07	0.77	-55.11
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004978168	0	38	0.0	-62.15	318.07	-0.76	-62.91
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004978169	0	36	0.0	-70.36	312.48	-0.60	-70.96
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978174	0	37	0.0	-45.78	309.45	-0.85	-46.63
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978175	0	37	0.0	-45.01	309.45	-0.85	-45.86
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004978176	0	38	0.0	-57.10	316.34	-0.72	-57.82
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978178	1	37	0.0	-47.70	313.36	-0.96	-48.66
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250004978179	0	38	0.0	-47.17	316.84	-0.24	-47.41
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004978180	0	32	0.0	-66.33	284.21	-1.76	-68.09
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250004978181	0	38	0.0	-68.88	319.40	-0.78	-69.66
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250004978182	0	36	0.0	-78.73	311.20	-0.58	-79.31
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250004978183	0	36	0.0	-61.73	306.43	0.12	-61.61
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C1	REAL250004978184	0	38	0.0	-59.47	317.38	0.18	-59.29
CCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004978185	0	38	0.0	-46.33	297.71	-0.21	-46.54
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004978186	0	37	0.0	-41.07	290.03	-1.89	-42.96
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004978187	0	39	0.0	-41.50	301.66	0.41	-41.09
CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1CCCCC1	REAL250004978188	0	42	0.0	-41.99	323.82	1.21	-40.78
CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C(C)[NH3+])=N1	REAL250004978189	0	32	0.0	-73.02	290.63	-2.18	-75.20
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004978190	1	37	0.0	-50.69	281.87	-0.24	-50.93
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004978193	0	40	0.0	-60.31	301.94	0.95	-59.36
CCS(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004978194	0	37	0.0	-42.04	308.43	2.02	-40.02
CCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004978195	0	37	0.0	-46.35	293.18	-0.63	-46.98
CCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004978196	0	37	0.0	-76.18	298.75	0.15	-76.03
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004978198	0	35	0.0	-47.26	298.83	-1.17	-48.43
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL250004978199	0	35	0.0	-70.34	295.04	0.33	-70.01
CCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004978200	0	34	0.0	-62.86	284.15	0.01	-62.85
CCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004978201	0	39	0.0	-68.86	301.45	0.98	-67.88
CCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004978202	0	39	0.0	-71.19	301.62	1.01	-70.18
CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004978203	0	29	0.0	-80.85	272.66	-2.96	-83.81
CCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004978204	0	31	0.0	-39.61	266.42	-0.08	-39.69
CCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004978205	0	40	0.0	-44.39	303.75	1.52	-42.87
CCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004978206	0	37	0.0	-62.44	284.33	0.67	-61.77
CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004978207	1	39	0.0	-44.64	294.17	0.50	-44.14
CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]CC2)=NO1	REAL250004978208	0	36	0.0	-73.41	304.85	0.17	-73.24
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004978210	0	33	0.0	-82.62	282.99	-0.39	-83.01
CCCCCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC	REAL250004978211	1	44	0.0	-44.66	354.77	1.86	-42.80
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC	REAL250004978212	1	33	0.0	-37.89	293.69	-1.17	-39.06
CCS(=O)(=O)[N-]C(=O)CCCCC1CC[NH2+]CC1	REAL250004978214	0	42	0.0	-73.02	331.94	2.18	-70.84
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004978215	0	34	0.0	-91.03	290.17	0.63	-90.40
CCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004978216	0	37	0.0	-55.67	293.21	-0.87	-56.54
CCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004978217	0	34	0.0	-51.87	281.29	-1.54	-53.41
CCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C1=CC=CC=C1	REAL250004978218	0	39	0.0	-37.38	308.56	1.15	-36.23
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CCC[NH2+]2)N=N1	REAL250004978219	0	36	0.0	-65.79	307.37	-0.98	-66.77
CCS(=O)(=O)[N-]C(=O)CN1CCCCC([NH3+])C1=O	REAL250004978220	0	37	0.0	-64.61	302.59	-1.55	-66.16
CCS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004978221	0	36	0.0	-68.81	284.12	0.03	-68.78
CCS(=O)(=O)[N-]C(=O)C(N)C[N@H+](C)CC1=CC=CC=C1	REAL250004978222	0	41	0.0	-45.85	337.34	1.16	-44.69
CCS(=O)(=O)[N-]C(=O)C(N)C[N@@H+](C)CC1=CC=CC=C1	REAL250004978222	1	41	0.0	-45.87	337.30	1.16	-44.71
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC(C[NH3+])C2=C1	REAL250004978223	0	40	0.0	-75.63	322.42	1.76	-73.87
CCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004978224	0	38	0.0	-40.97	283.25	-0.53	-41.50
CCS(=O)(=O)[N-]C(=O)CCNC(=O)C([NH3+])C(C)C	REAL250004978225	0	39	0.0	-72.90	321.75	-2.56	-75.46
CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC[NH2+]C2)N=C1	REAL250004978226	0	37	0.0	-76.23	310.38	-0.02	-76.25
CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004978227	0	37	0.0	-68.21	311.01	-2.24	-70.45
CCS(=O)(=O)[N-]C(=O)CN(CC[NH3+])CC1=CC=CC=C1	REAL250004978228	0	41	0.0	-59.16	338.51	-0.62	-59.78
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004978229	0	36	0.0	-47.01	301.38	1.99	-45.02
CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004978230	0	34	0.0	-66.52	290.13	-1.67	-68.19
CCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004978230	1	34	0.0	-85.84	291.31	-1.47	-87.31
CCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004978231	0	33	0.0	-75.29	295.47	-0.64	-75.93
CCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC1CCCCC1	REAL250004978232	0	45	0.0	-64.86	345.97	1.90	-62.96
CCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004978233	0	38	0.0	-46.84	290.07	-0.52	-47.36
CCS(=O)(=O)[N-]C(=O)C1(S(C)(=O)=O)CC[NH2+]CC1	REAL250004978234	0	36	0.0	-52.01	297.76	-3.48	-55.49
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004978235	0	37	0.0	-72.31	300.73	1.34	-70.97
CCS(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004978236	0	35	0.0	-84.70	309.33	-2.56	-87.26
CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004978243	0	35	0.0	-46.60	272.30	-1.39	-47.99
CCS(=O)(=O)[N-]C(=O)C1=CN=NN1C1CC[NH2+]CC1	REAL250004978245	0	36	0.0	-73.43	301.52	-0.68	-74.11
CCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004978246	0	34	0.0	-47.71	282.04	-1.74	-49.45
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL250004978248	0	37	0.0	-65.55	305.18	2.00	-63.55
CCS(=O)(=O)[N-]C(=O)C1=C(C2CC[NH2+]CC2)OC=N1	REAL250004978249	0	36	0.0	-72.65	302.57	-2.43	-75.08
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004978250	0	34	0.0	-57.02	267.40	-2.07	-59.09
CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC(C#N)=CC=C21	REAL250004978251	1	35	0.0	-46.45	301.90	2.51	-43.94
CCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004978252	0	35	0.0	-48.75	287.48	-2.97	-51.72
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004978253	0	33	0.0	-43.88	295.29	-4.72	-48.60
CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C[NH3+])C=CC2=N1	REAL250004978254	0	33	0.0	-100.84	295.45	-0.21	-101.05
CCS(=O)(=O)[N-]C(=O)C1CCCCC12CC[NH2+]CC2	REAL250004978255	0	43	0.0	-53.36	308.31	1.54	-51.82
CCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004978256	0	37	0.0	-58.75	276.30	-1.30	-60.05
CCS(=O)(=O)[N-]C(=O)C1=C2N=CC(CC[NH3+])=CN2N=C1	REAL250004978258	0	35	0.0	-102.54	312.03	-0.92	-103.46
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC[NH2+]C	REAL250004978259	0	37	0.0	-57.70	315.55	2.11	-55.59
CCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004978260	0	33	0.0	-88.98	292.06	-1.89	-90.87
CCS(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]([NH3+])C1	REAL250004978261	0	37	0.0	-64.23	304.76	1.37	-62.86
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004978263	0	35	0.0	-87.91	295.58	0.23	-87.68
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL250004978264	0	35	0.0	-78.45	293.10	1.42	-77.03
CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004978265	0	40	0.0	-43.81	297.89	1.96	-41.85
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004978266	0	42	0.0	-53.85	310.51	1.24	-52.61
CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL250004978267	1	35	0.0	-39.31	290.03	0.41	-38.90
CCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004978268	0	34	0.0	-82.88	289.49	-2.01	-84.89
CCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004978269	0	29	0.0	-85.40	274.54	-2.87	-88.27
CCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004978271	1	34	0.0	-39.46	286.92	1.57	-37.89
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004978272	0	36	0.0	-42.39	302.72	1.03	-41.36
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004978273	0	33	0.0	-40.20	281.53	0.27	-39.93
CCS(=O)(=O)[N-]C(=O)C1(N2C=CC=N2)CC[NH2+]CC1	REAL250004978276	0	37	0.0	-63.01	301.36	0.19	-62.82
CCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004978277	0	34	0.0	-51.66	267.75	-2.03	-53.69
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]CC1	REAL250004978280	0	40	0.0	-52.84	313.13	2.62	-50.22
CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004978281	1	34	0.0	-42.33	281.06	2.11	-40.22
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC[NH2+]CC2)O1	REAL250004978282	0	36	0.0	-79.63	307.22	-1.94	-81.57
CCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004978284	0	34	0.0	-69.84	283.07	-0.46	-70.30
CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC[NH2+]CC2)N=N1	REAL250004978285	0	36	0.0	-82.77	305.35	-1.50	-84.27
CCS(=O)(=O)[N-]C(=O)C1=CC=CN1C1CC[NH2+]CC1	REAL250004978286	0	38	0.0	-84.02	310.22	2.27	-81.75
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004978287	0	33	0.0	-59.10	282.80	-0.09	-59.19
CCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004978289	0	36	0.0	-65.14	303.84	0.99	-64.15
CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004978290	0	30	0.0	-50.98	264.78	-0.56	-51.54
CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004978294	0	36	0.0	-42.37	302.75	1.02	-41.35
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004978295	0	33	0.0	-42.92	288.11	-0.75	-43.67
CCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004978298	0	39	0.0	-50.49	288.96	-0.09	-50.58
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004978302	0	34	0.0	-59.60	280.98	1.80	-57.80
CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004978303	0	34	0.0	-41.95	285.72	-1.08	-43.03
CCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004978304	0	36	0.0	-61.18	299.56	-3.74	-64.92
CCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004978305	0	36	0.0	-42.40	302.73	1.03	-41.37
CCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004978306	0	36	0.0	-37.60	291.96	0.81	-36.79
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004978307	0	34	0.0	-78.70	286.92	1.54	-77.16
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004978308	0	34	0.0	-70.63	281.32	1.48	-69.15
CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004978309	1	39	0.0	-44.01	306.06	0.34	-43.67
CCS(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004978312	0	35	0.0	-69.44	293.18	-1.26	-70.70
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004978314	0	30	0.0	-70.82	257.93	-0.73	-71.55
CCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004978315	0	38	0.0	-38.93	296.14	0.86	-38.07
CCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004978316	1	33	0.0	-44.54	286.67	-1.09	-45.63
CCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004978318	0	34	0.0	-37.91	288.37	1.43	-36.48
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004978323	0	31	0.0	-81.38	269.87	0.77	-80.61
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004978324	0	31	0.0	-79.22	278.97	0.64	-78.58
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2CC[NH2+]CC2)=C1	REAL250004978326	0	38	0.0	-73.93	315.50	-0.28	-74.21
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL250004978327	0	37	0.0	-59.42	301.17	1.92	-57.50
CCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004978328	0	37	0.0	-61.49	304.39	0.24	-61.25
CCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004978332	0	32	0.0	-84.03	287.83	-3.35	-87.38
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004978333	0	33	0.0	-85.18	284.49	0.21	-84.97
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004978335	0	39	0.0	-44.41	324.78	1.82	-42.59
CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004978336	0	39	0.0	-44.41	324.78	1.82	-42.59
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004978337	0	40	0.0	-80.24	313.71	0.47	-79.77
CCS(=O)(=O)[N-]C(=O)C([NH3+])CCSC(F)(F)F	REAL250004978338	1	30	0.0	-47.38	290.24	-0.99	-48.37
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C[NH3+])CCC2)N=C1	REAL250004978339	0	39	0.0	-73.10	324.57	0.16	-72.94
CCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004978340	0	37	0.0	-58.09	294.37	1.27	-56.82
CCS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004978341	0	40	0.0	-66.18	301.72	1.17	-65.01
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCCC[NH2+]2)N1C	REAL250004978342	0	41	0.0	-74.75	329.56	2.79	-71.96
CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004978343	0	31	0.0	-43.46	275.31	0.05	-43.41
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004978346	0	33	0.0	-88.98	288.29	0.28	-88.70
CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004978347	1	32	0.0	-54.16	281.24	-2.01	-56.17
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004978348	0	31	0.0	-81.54	278.98	0.62	-80.92
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL250004978349	0	35	0.0	-47.30	287.29	0.39	-46.91
CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004978351	0	32	0.0	-43.18	276.52	-1.93	-45.11
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1=CC=CC=C1	REAL250004978353	0	40	0.0	-64.59	329.51	2.64	-61.95
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004978354	0	37	0.0	-81.53	310.28	1.91	-79.62
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCCC1	REAL250004978356	0	42	0.0	-40.27	311.02	0.92	-39.35
CCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004978357	0	34	0.0	-77.06	288.34	-1.99	-79.05
CCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004978358	0	33	0.0	-69.83	288.98	-3.12	-72.95
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004978360	1	29	0.0	-77.14	270.48	-2.81	-79.95
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004978361	0	34	0.0	-54.63	275.48	-2.35	-56.98
CCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004978363	0	36	0.0	-71.95	286.50	0.23	-71.72
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004978364	0	30	0.0	-53.08	261.38	-0.78	-53.86
CCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004978365	0	31	0.0	-74.20	267.14	-0.25	-74.45
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1CCCCC1	REAL250004978366	0	42	0.0	-42.00	323.84	1.21	-40.79
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC[NH2+]2)S1	REAL250004978367	0	34	0.0	-72.04	300.74	1.46	-70.58
CCS(=O)(=O)[N-]C(=O)C1=CN([C@H]2COC[C@H]2[NH3+])N=C1	REAL250004978371	0	35	0.0	-63.83	297.68	-3.07	-66.90
CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004978372	0	37	0.0	-66.44	289.65	-2.39	-68.83
CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C2=CC=CC=C2)C1	REAL250004978373	0	40	0.0	-62.03	325.86	2.61	-59.42
CCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004978374	0	37	0.0	-81.31	303.76	-0.81	-82.12
CCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004978375	0	36	0.0	-53.32	289.43	0.24	-53.08
CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004978377	1	37	0.0	-43.70	298.41	0.28	-43.42
CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004978378	0	34	0.0	-68.77	277.88	-2.95	-71.72
CCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CS(=O)(=O)C2	REAL250004978380	0	34	0.0	-75.35	289.09	-4.00	-79.35
CCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004978381	0	34	0.0	-52.25	280.79	-1.57	-53.82
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004978382	1	37	0.0	-48.46	277.77	-2.15	-50.61
CCS(=O)(=O)[N-]C(=O)C1(C2CCOCC2)CC[NH2+]C1	REAL250004978383	0	41	0.0	-58.32	310.65	-0.05	-58.37
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004978384	0	37	0.0	-60.21	281.72	0.69	-59.52
CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004978385	0	36	0.0	-37.53	302.89	1.92	-35.61
CC[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC	REAL250004978386	0	39	0.0	-35.80	324.57	2.77	-33.03
CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004978387	1	39	0.0	-44.05	306.06	0.34	-43.71
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004978391	0	31	0.0	-65.45	266.12	-2.21	-67.66
CCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004978392	0	39	0.0	-41.99	307.22	0.62	-41.37
CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004978393	1	37	0.0	-38.46	298.21	-1.15	-39.61
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004978394	0	33	0.0	-43.87	287.94	0.34	-43.53
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004978395	0	40	0.0	-54.30	310.84	2.26	-52.04
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC)CCC[NH2+]C1	REAL250004978396	0	41	0.0	-46.39	327.93	0.91	-45.48
CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004978399	0	34	0.0	-58.13	273.54	-1.03	-59.16
CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004978400	0	37	0.0	-38.12	297.55	1.22	-36.90
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004978402	0	39	0.0	-40.07	298.73	0.53	-39.54
CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C2=CC=CC=C21	REAL250004978403	0	37	0.0	-78.59	297.70	1.60	-76.99
CCS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004978404	0	40	0.0	-45.52	310.28	1.88	-43.64
CCS(=O)(=O)[N-]C(=O)C1=CC([C@H](C)[NH3+])=CC=C1OC	REAL250004978405	0	37	0.0	-89.03	311.78	0.62	-88.41
CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CC[NH2+]CC1	REAL250004978406	0	42	0.0	-57.84	306.88	2.24	-55.60
CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004978407	1	30	0.0	-50.69	261.26	-1.27	-51.96
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC)CC[NH2+]C1	REAL250004978408	0	38	0.0	-55.18	314.96	-0.01	-55.19
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC)CC[NH2+]CC1	REAL250004978409	0	41	0.0	-55.94	327.99	0.68	-55.26
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCOCC2	REAL250004978410	0	41	0.0	-67.09	302.80	-0.78	-67.87
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004978411	0	37	0.0	-60.40	292.37	0.73	-59.67
CCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004978412	0	40	0.0	-41.76	307.15	1.36	-40.40
CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004978414	1	34	0.0	-46.26	278.30	-2.60	-48.86
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004978415	1	33	0.0	-62.46	285.94	-1.86	-64.32
CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004978416	0	31	0.0	-38.99	263.89	-1.27	-40.26
CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=C(Cl)S1	REAL250004978417	0	27	0.0	-67.92	272.19	-1.00	-68.92
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004978418	0	40	0.0	-75.88	307.20	1.22	-74.66
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC)C[NH2+]C1	REAL250004978419	0	31	0.0	-58.89	263.50	-0.87	-59.76
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004978420	0	34	0.0	-84.97	286.93	1.54	-83.43
C=CC1(CC(=O)[N-]S(=O)(=O)CC)CC[NH2+]CC1	REAL250004978422	0	37	0.0	-65.81	283.54	0.38	-65.43
CCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004978423	0	37	0.0	-41.06	291.76	0.81	-40.25
CCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004978424	0	29	0.0	-45.47	269.27	-0.29	-45.76
CCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004978425	0	37	0.0	-42.47	290.81	0.81	-41.66
CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004978426	0	37	0.0	-38.89	293.54	1.11	-37.78
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004978427	0	37	0.0	-63.60	303.70	1.26	-62.34
CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004978429	1	37	0.0	-45.89	287.45	0.20	-45.69
C=CCC1(C(=O)[N-]S(=O)(=O)CC)CCC[NH2+]CC1	REAL250004978431	0	40	0.0	-46.98	294.81	1.75	-45.23
CCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004978435	0	37	0.0	-54.18	285.08	0.63	-53.55
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004978436	1	30	0.0	-49.37	262.95	-1.46	-50.83
CCS(=O)(=O)[N-]C(=O)C1=NN(C2CC[NH2+]CC2)C=C1	REAL250004978438	0	37	0.0	-92.40	309.56	-0.04	-92.44
CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004978439	0	35	0.0	-47.27	298.83	-1.17	-48.44
CCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004978440	0	35	0.0	-70.71	292.22	1.06	-69.65
CCS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004978441	0	40	0.0	-49.77	298.23	0.69	-49.08
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004978444	0	34	0.0	-77.13	287.10	0.29	-76.84
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004978445	0	39	0.0	-52.05	294.64	0.69	-51.36
CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004978447	0	33	0.0	-52.17	292.40	-1.30	-53.47
CCS(=O)(=O)[N-]C(=O)CCCCCCCCC[NH3+]	REAL250004978449	0	44	0.0	-77.88	358.26	1.89	-75.99
C#CCC1(C(=O)[N-]S(=O)(=O)CC)CC[NH2+]CC1	REAL250004978451	0	35	0.0	-55.22	284.26	1.10	-54.12
CCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004978454	0	38	0.0	-43.20	298.87	-1.02	-44.22
CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2(C)C	REAL250004978455	0	38	0.0	-75.46	305.32	-1.99	-77.45
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004978458	1	36	0.0	-56.95	292.15	-0.50	-57.45
CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC21CCC1	REAL250004978459	0	39	0.0	-77.76	315.19	-1.23	-78.99
CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004978460	0	35	0.0	-74.56	291.28	-2.44	-77.00
CCS(=O)(=O)[N-]C(=O)CC1CC2(C[NH2+]1)CCOCC2	REAL250004978463	0	41	0.0	-41.29	317.93	-0.26	-41.55
CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004978464	0	37	0.0	-58.46	298.36	1.15	-57.31
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C[NH3+])=C1	REAL250004978467	0	37	0.0	-77.18	317.07	1.44	-75.74
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C[NH3+])C=C1	REAL250004978468	0	37	0.0	-85.29	317.07	1.45	-83.84
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC)C[NH2+]CCO1	REAL250004978470	0	39	0.0	-49.30	322.45	-1.28	-50.58
CCS(=O)(=O)[N-]C(=O)[C@]12CC[C@@]1(C(=O)OC)C[NH2+]C2	REAL250004978472	0	37	0.0	-79.87	308.70	-0.15	-80.02
CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC(F)(F)F	REAL250004978475	1	30	0.0	-47.42	290.25	-0.99	-48.41
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004978476	0	36	0.0	-60.76	301.15	0.72	-60.04
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004978478	0	33	0.0	-76.83	289.16	0.08	-76.75
CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004978479	0	37	0.0	-37.66	304.97	2.29	-35.37
CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004978481	0	37	0.0	-71.54	295.80	-0.23	-71.77
CCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]CC1	REAL250004978482	0	40	0.0	-52.85	298.60	-0.48	-53.33
CCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004978484	0	40	0.0	-54.63	305.25	1.91	-52.72
CCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=C(C[NH3+])C=C1	REAL250004978485	0	42	0.0	-84.11	342.16	1.69	-82.42
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004978487	1	38	0.0	-53.26	298.96	-2.20	-55.46
CCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004978489	0	38	0.0	-71.06	304.89	1.50	-69.56
CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004978490	0	30	0.0	-69.59	262.99	-1.05	-70.64
CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004978491	0	36	0.0	-57.31	286.92	0.13	-57.18
CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004978492	0	37	0.0	-40.18	293.88	1.07	-39.11
CCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004978493	0	34	0.0	-59.18	278.37	0.08	-59.10
CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004978494	1	37	0.0	-45.60	302.32	0.42	-45.18
CCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004978495	0	37	0.0	-46.26	280.00	-0.37	-46.63
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C[NH3+])C=C2C=C1	REAL250004978496	0	36	0.0	-94.01	312.81	1.74	-92.27
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004978498	0	37	0.0	-56.48	299.12	0.00	-56.48
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H](CC2=CC=CC=C2)C[NH2+]1	REAL250004978499	0	40	0.0	-40.39	329.05	2.79	-37.60
CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004978500	0	33	0.0	-47.96	267.36	-0.37	-48.33
CCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004978501	0	37	0.0	-82.63	289.42	-0.45	-83.08
CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004978502	0	35	0.0	-70.06	277.02	0.87	-69.19
CCS(=O)(=O)[N-]C(=O)C1CCC2(CCOCC2)C[NH2+]1	REAL250004978503	0	41	0.0	-41.33	309.71	-0.32	-41.65
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004978504	0	38	0.0	-58.61	299.84	-1.57	-60.18
CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004978505	0	38	0.0	-80.57	298.26	-1.77	-82.34
CCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004978507	1	36	0.0	-46.58	301.58	-2.03	-48.61
CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004978508	1	37	0.0	-46.66	296.27	-1.82	-48.48
CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004978509	0	30	0.0	-56.98	263.31	-5.73	-62.71
CCS(=O)(=O)[N-]C(=O)CC1COC2(C1)CC[NH2+]CC2	REAL250004978510	0	41	0.0	-70.00	322.10	0.10	-69.90
CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004978511	0	40	0.0	-51.39	308.62	1.24	-50.15
CCS(=O)(=O)[N-]C(=O)C1=CN(C[C@@H]2CCC[NH2+]2)N=N1	REAL250004978512	0	36	0.0	-66.58	308.29	-1.01	-67.59
CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=C1OC	REAL250004978513	0	34	0.0	-87.03	294.10	-0.11	-87.14
CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004978515	0	30	0.0	-42.79	260.76	-0.49	-43.28
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004978516	0	37	0.0	-53.24	284.24	-0.44	-53.68
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCC2[NH3+]	REAL250004978517	0	37	0.0	-88.64	304.03	1.27	-87.37
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004978518	0	34	0.0	-77.21	280.75	-2.84	-80.05
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004978519	0	37	0.0	-59.96	287.29	0.43	-59.53
CCS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004978520	0	40	0.0	-52.78	297.48	0.76	-52.02
CCS(=O)(=O)[N-]C(=O)C1CCCC1C1CC[NH2+]CC1	REAL250004978521	0	43	0.0	-49.24	315.48	2.28	-46.96
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004978522	0	34	0.0	-70.74	288.92	-0.93	-71.67
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004978523	0	34	0.0	-78.35	298.08	-0.13	-78.48
CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004978524	0	33	0.0	-62.15	270.64	-0.08	-62.23
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH3+])C=CC=C2C=C1	REAL250004978525	0	36	0.0	-67.17	307.65	1.62	-65.55
CCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004978527	0	34	0.0	-70.97	286.74	-2.37	-73.34
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)S1	REAL250004978528	0	34	0.0	-74.53	295.88	1.26	-73.27
CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004978529	0	36	0.0	-73.83	286.11	-0.55	-74.38
CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C(C)(C)C)C1	REAL250004978530	0	42	0.0	-61.87	317.58	1.13	-60.74
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1Cl	REAL250004978532	0	33	0.0	-55.22	296.48	0.32	-54.90
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC([NH3+])CC2=C1	REAL250004978533	0	40	0.0	-79.50	322.28	1.65	-77.85
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=C(F)C=C1F	REAL250004978535	0	33	0.0	-46.36	292.94	0.43	-45.93
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004978536	0	34	0.0	-54.74	281.22	1.44	-53.30
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004978537	0	36	0.0	-51.65	301.35	1.34	-50.31
CCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC(F)(F)F	REAL250004978538	1	33	0.0	-51.97	300.88	-2.32	-54.29
CCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004978539	0	37	0.0	-57.79	275.52	0.01	-57.78
CCS(=O)(=O)[N-]C(=O)CCC1C[NH2+]C(C(=O)OC)C1	REAL250004978540	1	39	0.0	-68.30	326.60	0.69	-67.61
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004978541	0	40	0.0	-54.98	293.36	0.96	-54.02
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004978542	0	35	0.0	-37.11	284.26	-1.22	-38.33
CCS(=O)(=O)[N-]C(=O)C1=COC(C2CC[NH2+]CC2)=N1	REAL250004978543	0	36	0.0	-82.67	307.38	-2.52	-85.19
CCS(=O)(=O)[N-]C(=O)C1=CN([C@@H]2C[NH2+]C[C@H]2C)N=N1	REAL250004978544	0	36	0.0	-81.39	307.72	-1.62	-83.01
CCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004978545	1	37	0.0	-45.71	279.80	0.12	-45.59
CCS(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004978546	0	38	0.0	-74.78	296.41	-1.88	-76.66
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004978547	1	34	0.0	-56.46	289.69	-0.33	-56.79
CCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004978549	0	34	0.0	-70.42	275.45	-1.68	-72.10
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004978550	0	40	0.0	-79.43	313.39	0.49	-78.94
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004978551	0	37	0.0	-73.93	293.58	0.90	-73.03
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004978552	0	34	0.0	-59.07	284.14	-1.01	-60.08
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004978555	1	37	0.0	-51.52	268.49	-0.46	-51.98
CCS(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004978556	0	40	0.0	-60.00	295.74	0.25	-59.75
CCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004978558	0	33	0.0	-68.66	287.31	-1.51	-70.17
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=C1CC[NH2+]C2	REAL250004978559	0	34	0.0	-62.98	286.73	1.51	-61.47
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004978560	0	36	0.0	-88.94	300.72	0.51	-88.43
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH2+]C)C(C)=C1	REAL250004978561	0	39	0.0	-81.98	322.46	2.38	-79.60
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004978562	0	34	0.0	-47.40	275.01	-1.89	-49.29
CCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004978564	0	34	0.0	-71.66	282.25	-2.69	-74.35
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004978565	0	36	0.0	-49.15	300.23	1.38	-47.77
CCS(=O)(=O)[N-]C(=O)C1COC2(C1)CC[NH2+]CC2	REAL250004978566	0	38	0.0	-67.33	301.99	-0.64	-67.97
CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CCC1(F)F	REAL250004978567	0	36	0.0	-59.01	284.29	0.42	-58.59
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH2+]C)=C1	REAL250004978568	0	37	0.0	-72.78	319.82	1.75	-71.03
CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004978570	0	37	0.0	-62.87	288.40	0.67	-62.20
CCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004978571	1	29	0.0	-49.99	265.41	-1.66	-51.65
CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004978572	1	29	0.0	-79.12	270.07	-2.87	-81.99
CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL250004978573	0	37	0.0	-55.51	306.85	1.89	-53.62
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004978576	0	35	0.0	-83.77	295.08	0.32	-83.45
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004978578	1	31	0.0	-43.34	255.85	-0.12	-43.46
CCS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004978580	0	40	0.0	-45.05	297.20	1.39	-43.66
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=C(F)C=C1	REAL250004978581	0	36	0.0	-50.06	307.56	1.41	-48.65
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC[NH3+])S1	REAL250004978582	0	32	0.0	-82.60	291.99	-2.06	-84.66
CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(C1)CCOCC2	REAL250004978583	0	41	0.0	-50.30	318.75	-0.04	-50.34
CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004978584	0	37	0.0	-61.90	284.15	0.90	-61.00
CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC[NH2+]C1	REAL250004978585	0	33	0.0	-43.13	276.99	0.24	-42.89
CCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004978586	0	29	0.0	-63.04	273.18	-2.71	-65.75
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004978587	0	39	0.0	-54.63	305.03	1.06	-53.57
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004978588	0	38	0.0	-53.19	293.14	0.02	-53.17
CCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004978589	0	37	0.0	-71.08	304.51	0.25	-70.83
CCS(=O)(=O)[N-]C(=O)CCC1CC2=CC=CC=C2C[NH2+]1	REAL250004978590	0	40	0.0	-59.67	326.94	3.00	-56.67
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=C(C)C=C1	REAL250004978591	0	39	0.0	-71.15	324.42	1.33	-69.82
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC(F)(F)F	REAL250004978594	0	33	0.0	-58.46	286.64	-0.01	-58.47
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004978595	0	37	0.0	-72.63	293.27	0.93	-71.70
CCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004978596	0	37	0.0	-72.44	300.75	1.32	-71.12
CCS(=O)(=O)[N-]C(=O)CC12CCCCC1[NH2+]CCC2	REAL250004978597	0	43	0.0	-65.45	308.85	1.80	-63.65
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004978598	0	32	0.0	-41.78	276.44	-1.53	-43.31
CCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004978599	0	34	0.0	-58.23	284.50	-0.40	-58.63
CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004978601	0	34	0.0	-59.03	274.96	-2.81	-61.84
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004978602	0	38	0.0	-84.02	305.47	-1.70	-85.72
CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C(C2CCCO2)C1	REAL250004978603	0	41	0.0	-67.27	322.93	0.25	-67.02
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004978604	0	35	0.0	-61.33	300.91	-0.34	-61.67
CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CC[NH3+])=N1	REAL250004978605	0	32	0.0	-84.67	291.58	-2.12	-86.79
CC[NH2+]CC1CCC(C(=O)[N-]S(=O)(=O)CC)CC1	REAL250004978606	0	42	0.0	-73.81	331.15	2.33	-71.48
CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004978607	0	38	0.0	-64.58	306.24	0.22	-64.36
CCS(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004978608	0	38	0.0	-77.64	300.91	-2.51	-80.15
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)[NH3+])S1	REAL250004978609	0	32	0.0	-75.41	290.12	-2.15	-77.56
CCS(=O)(=O)[N-]C(=O)CC1CCC2C[NH2+]CCC2C1	REAL250004978610	0	43	0.0	-74.08	328.28	2.20	-71.88
CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004978611	0	36	0.0	-70.57	289.29	-2.49	-73.06
CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004978612	0	39	0.0	-62.87	293.60	0.69	-62.18
CCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004978613	0	34	0.0	-92.33	284.83	0.61	-91.72
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C(OC)=C1	REAL250004978616	0	34	0.0	-80.68	294.83	-1.16	-81.84
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004978617	0	34	0.0	-64.29	275.93	-0.81	-65.10
CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004978618	0	33	0.0	-61.30	272.25	-0.05	-61.35
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004978619	0	34	0.0	-52.11	283.51	-0.24	-52.35
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004978621	0	38	0.0	-55.79	296.49	-0.81	-56.60
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004978622	0	34	0.0	-59.53	277.36	-0.90	-60.43
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CC([NH3+])C1)C2	REAL250004978624	0	41	0.0	-81.89	331.83	1.32	-80.57
CCS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004978625	0	30	0.0	-53.78	272.05	-1.49	-55.27
CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004978626	0	33	0.0	-52.96	276.75	-0.41	-53.37
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=C(OC)N=C1	REAL250004978627	0	36	0.0	-43.46	308.64	-3.05	-46.51
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004978629	0	35	0.0	-59.61	286.39	-0.36	-59.97
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004978630	0	30	0.0	-37.10	263.76	-0.44	-37.54
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004978631	0	33	0.0	-41.15	277.87	-2.69	-43.84
CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL250004978633	0	34	0.0	-80.47	285.78	-1.05	-81.52
CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004978634	1	34	0.0	-46.17	274.81	-2.41	-48.58
CCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004978635	0	38	0.0	-80.87	303.02	-2.97	-83.84
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](S(C)(=O)=O)C[NH2+]1	REAL250004978636	0	33	0.0	-55.18	291.36	-4.02	-59.20
CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004978637	0	35	0.0	-77.48	287.85	-2.50	-79.98
CCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004978638	0	34	0.0	-42.91	282.00	-1.62	-44.53
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC)C1	REAL250004978639	0	34	0.0	-41.06	285.46	-1.47	-42.53
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978640	1	32	0.0	-47.98	286.28	-1.27	-49.25
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978642	0	32	0.0	-44.72	286.90	0.09	-44.63
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978643	1	32	0.0	-47.47	286.28	-1.28	-48.75
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978644	1	32	0.0	-47.97	286.28	-1.27	-49.24
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978645	0	44	0.0	-46.39	334.93	1.31	-45.08
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978646	1	38	0.0	-43.68	301.94	-0.02	-43.70
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978647	1	38	0.0	-45.29	300.70	0.23	-45.06
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004978648	0	43	0.0	-40.95	327.26	-0.36	-41.31
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978649	0	38	0.0	-41.34	302.10	0.32	-41.02
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004978650	0	45	0.0	-41.45	338.88	1.93	-39.52
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978651	0	38	0.0	-41.37	302.10	0.32	-41.05
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004978652	0	40	0.0	-73.46	308.08	1.01	-72.45
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004978653	0	39	0.0	-37.46	304.02	1.69	-35.77
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004978654	0	37	0.0	-72.41	298.43	0.42	-71.99
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004978655	1	43	0.0	-50.54	319.10	1.29	-49.25
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004978656	0	39	0.0	-48.35	301.02	1.54	-46.81
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004978658	0	37	0.0	-48.18	292.20	1.20	-46.98
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC[NH2+]C1	REAL250004978660	0	43	0.0	-46.38	330.41	0.90	-45.48
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004978661	0	37	0.0	-46.89	292.67	1.00	-45.89
CC(C)CS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004978662	0	40	0.0	-65.92	309.61	1.94	-63.98
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004978663	0	43	0.0	-76.66	335.97	1.68	-74.98
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978665	0	41	0.0	-41.41	323.59	1.10	-40.31
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978666	0	41	0.0	-47.04	336.06	0.36	-46.68
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004978667	0	33	0.0	-82.29	295.62	0.10	-82.19
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978668	0	41	0.0	-41.40	323.60	1.10	-40.30
CC(C)CS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004978669	0	40	0.0	-62.93	321.39	1.54	-61.39
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004978670	0	39	0.0	-59.54	310.42	1.71	-57.83
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004978671	0	45	0.0	-69.34	338.68	2.50	-66.84
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004978672	0	45	0.0	-71.64	338.85	2.54	-69.10
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004978673	0	35	0.0	-81.46	309.88	-1.44	-82.90
CC(C)CS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004978674	0	37	0.0	-39.39	303.65	1.45	-37.94
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004978675	0	43	0.0	-62.77	321.56	2.20	-60.57
CC(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004978676	0	37	0.0	-73.17	292.30	1.56	-71.61
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004978677	1	45	0.0	-44.65	331.40	2.02	-42.63
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978679	0	41	0.0	-49.96	310.35	0.11	-49.85
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004978680	0	42	0.0	-42.81	309.13	0.65	-42.16
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004978681	0	39	0.0	-83.07	320.22	1.14	-81.93
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004978682	0	39	0.0	-59.73	304.29	0.85	-58.88
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978683	1	39	0.0	-37.72	330.91	0.36	-37.36
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004978685	0	40	0.0	-91.47	327.40	2.16	-89.31
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]CC1	REAL250004978686	0	43	0.0	-55.77	330.44	0.65	-55.12
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]C1	REAL250004978687	0	40	0.0	-52.12	318.52	-0.01	-52.13
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004978688	1	39	0.0	-55.74	326.88	0.77	-54.97
CC(C)CS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004978690	0	41	0.0	-45.64	310.59	0.97	-44.67
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004978691	0	44	0.0	-40.86	320.48	1.00	-39.86
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004978692	1	36	0.0	-50.54	305.34	0.00	-50.54
CC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004978693	0	39	0.0	-67.57	302.99	0.32	-67.25
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004978694	0	40	0.0	-50.66	313.01	1.97	-48.69
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC[NH2+]1	REAL250004978695	0	39	0.0	-45.71	301.68	2.02	-43.69
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978696	0	42	0.0	-47.16	338.61	3.52	-43.64
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004978697	0	33	0.0	-77.47	287.25	-0.89	-78.36
CC(C)CS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004978699	0	39	0.0	-75.56	332.70	0.88	-74.68
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978700	0	36	0.0	-56.69	291.28	-1.36	-58.05
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004978701	0	37	0.0	-83.66	303.41	0.49	-83.17
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004978702	1	40	0.0	-48.82	315.38	1.16	-47.66
CC(C)CS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004978703	0	38	0.0	-82.36	314.86	2.13	-80.23
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978704	0	44	0.0	-48.20	326.53	1.09	-47.11
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978705	0	39	0.0	-56.32	307.30	1.39	-54.93
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004978706	0	43	0.0	-72.83	338.03	2.87	-69.96
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004978707	0	36	0.0	-62.98	291.21	0.72	-62.26
CC(C)CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004978708	0	37	0.0	-50.75	294.93	-2.08	-52.83
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004978710	0	39	0.0	-67.81	306.69	0.36	-67.45
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004978711	0	39	0.0	-45.77	295.81	0.35	-45.42
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004978712	0	39	0.0	-57.02	300.17	0.15	-56.87
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004978713	0	42	0.0	-45.92	313.04	0.84	-45.08
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004978714	0	39	0.0	-68.79	307.55	0.43	-68.36
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004978715	0	39	0.0	-63.26	307.08	1.42	-61.84
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004978717	0	38	0.0	-36.02	295.26	1.77	-34.25
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004978718	0	40	0.0	-36.99	319.17	2.29	-34.70
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004978722	0	41	0.0	-46.45	309.54	0.13	-46.32
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004978723	0	40	0.0	-42.16	310.56	1.55	-40.61
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004978725	0	40	0.0	-47.59	319.26	-0.21	-47.80
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004978726	0	37	0.0	-64.13	293.95	-0.68	-64.81
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004978728	0	40	0.0	-71.77	320.91	2.07	-69.70
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004978729	0	38	0.0	-56.49	301.41	-0.76	-57.25
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004978730	0	40	0.0	-57.04	304.64	-0.55	-57.59
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004978731	0	34	0.0	-46.94	274.26	-0.93	-47.87
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)OC(C[NH3+])=C1	REAL250004978733	0	36	0.0	-80.52	304.83	-0.24	-80.76
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)C[NH2+]CCO1	REAL250004978734	0	41	0.0	-48.65	324.71	-1.45	-50.10
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004978735	0	36	0.0	-45.85	299.09	-0.81	-46.66
CC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004978736	0	39	0.0	-52.78	320.09	2.21	-50.57
CC(C)CS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004978737	0	40	0.0	-58.75	318.10	1.97	-56.78
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004978738	0	43	0.0	-41.80	313.00	0.35	-41.45
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004978739	1	32	0.0	-55.85	277.85	-4.45	-60.30
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004978740	0	33	0.0	-58.29	282.87	-0.58	-58.87
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004978741	0	40	0.0	-57.24	307.79	1.66	-55.58
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978742	0	40	0.0	-61.37	323.51	1.96	-59.41
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004978743	0	42	0.0	-68.04	313.76	0.88	-67.16
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004978745	0	39	0.0	-53.23	307.57	1.26	-51.97
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004978746	0	39	0.0	-89.58	329.29	-0.36	-89.94
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004978747	0	41	0.0	-88.30	332.81	1.75	-86.55
CC(C)CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004978748	0	37	0.0	-34.94	283.17	1.95	-32.99
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004978749	0	37	0.0	-58.83	286.12	0.83	-58.00
CC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004978750	0	37	0.0	-47.49	292.94	1.52	-45.97
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004978751	0	35	0.0	-86.16	311.77	-1.36	-87.52
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004978754	0	36	0.0	-86.97	304.00	1.02	-85.95
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978756	1	38	0.0	-43.64	301.66	-0.03	-43.67
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004978759	1	40	0.0	-39.36	324.15	3.09	-36.27
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978760	0	41	0.0	-43.38	315.19	1.82	-41.56
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004978762	0	42	0.0	-42.23	339.96	2.55	-39.68
CC(C)CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004978763	0	41	0.0	-75.59	330.99	1.07	-74.52
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004978765	0	39	0.0	-40.22	318.76	1.80	-38.42
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004978766	0	36	0.0	-76.77	304.01	1.01	-75.76
CC(C)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004978767	0	38	0.0	-73.24	309.49	0.29	-72.95
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004978772	0	39	0.0	-63.30	303.74	1.42	-61.88
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978774	1	38	0.0	-47.73	299.95	0.08	-47.65
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004978775	0	40	0.0	-63.99	314.27	1.99	-62.00
CC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004978776	0	33	0.0	-65.64	282.41	-4.21	-69.85
CC(C)CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004978777	0	38	0.0	-62.87	299.49	-1.43	-64.30
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004978778	0	39	0.0	-59.53	300.18	0.18	-59.35
CC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004978780	0	38	0.0	-51.73	305.59	1.18	-50.55
COC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]CC1	REAL250004978781	0	40	0.0	-51.69	304.98	-0.51	-52.20
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978782	1	36	0.0	-47.32	307.74	-0.06	-47.38
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978784	1	36	0.0	-47.35	307.74	-0.06	-47.41
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978785	1	38	0.0	-44.09	297.13	0.29	-43.80
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004978786	0	42	0.0	-68.16	326.01	2.13	-66.03
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004978787	1	40	0.0	-42.30	318.29	3.64	-38.66
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004978788	0	34	0.0	-63.90	278.15	-0.58	-64.48
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004978790	0	42	0.0	-70.93	326.18	2.15	-68.78
CC(C)CS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004978791	0	40	0.0	-70.10	320.31	1.06	-69.04
CC(C)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004978792	1	31	0.0	-40.25	268.95	-0.04	-40.29
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978793	1	36	0.0	-46.40	296.68	-2.23	-48.63
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978794	1	38	0.0	-44.18	306.01	0.26	-43.92
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004978796	0	39	0.0	-49.98	303.68	1.39	-48.59
CC(C)CS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004978797	0	39	0.0	-59.27	320.03	1.44	-57.83
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004978798	0	39	0.0	-53.62	299.81	1.08	-52.54
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004978799	0	39	0.0	-43.37	299.79	1.32	-42.05
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]C1	REAL250004978800	0	39	0.0	-49.70	301.21	1.72	-47.98
CC(C)CS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004978802	0	42	0.0	-65.32	341.07	2.51	-62.81
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004978804	0	39	0.0	-77.08	306.69	0.37	-76.71
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004978805	0	39	0.0	-59.50	300.16	0.18	-59.32
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004978806	0	38	0.0	-41.06	297.25	0.06	-41.00
CC(C)CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004978809	0	37	0.0	-39.54	295.12	-0.70	-40.24
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004978812	1	32	0.0	-80.86	290.26	-2.10	-82.96
CC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004978813	0	38	0.0	-62.63	300.95	-0.08	-62.71
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004978816	0	42	0.0	-42.35	339.98	2.54	-39.81
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978818	0	39	0.0	-42.90	325.34	0.78	-42.12
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC[NH2+]1	REAL250004978820	0	40	0.0	-44.54	315.92	2.49	-42.05
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004978821	0	45	0.0	-50.49	326.19	1.43	-49.06
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004978823	0	39	0.0	-38.56	297.78	1.48	-37.08
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004978826	0	33	0.0	-80.26	286.94	-0.88	-81.14
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004978827	0	40	0.0	-59.80	318.21	3.32	-56.48
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004978828	0	37	0.0	-44.59	291.13	1.02	-43.57
CC(C)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004978829	0	33	0.0	-54.76	273.36	-0.05	-54.81
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004978830	0	38	0.0	-60.68	299.05	-1.73	-62.41
CC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004978831	0	40	0.0	-41.85	322.95	0.44	-41.41
CC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004978832	0	42	0.0	-61.38	336.79	-2.21	-63.59
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004978833	0	42	0.0	-42.38	339.96	2.55	-39.83
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004978835	0	42	0.0	-37.89	335.53	2.29	-35.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004978836	0	40	0.0	-79.16	324.15	3.07	-76.09
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004978837	0	40	0.0	-70.87	318.54	3.00	-67.87
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004978838	1	45	0.0	-43.98	343.29	1.87	-42.11
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004978841	0	37	0.0	-59.20	298.04	1.09	-58.11
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004978843	0	38	0.0	-68.30	291.44	-0.15	-68.45
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004978844	0	37	0.0	-59.09	300.05	1.29	-57.80
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004978846	0	36	0.0	-71.01	295.16	0.79	-70.22
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004978847	0	40	0.0	-46.35	320.04	2.36	-43.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004978848	0	34	0.0	-69.32	294.34	-1.77	-71.09
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978852	0	44	0.0	-38.92	333.37	2.39	-36.53
C[NH2+]C(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CN(C)N=C1	REAL250004978853	1	39	0.0	-44.42	323.90	0.43	-43.99
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004978854	0	40	0.0	-54.79	319.83	-0.29	-55.08
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978855	1	41	0.0	-43.51	319.89	0.63	-42.88
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978856	0	38	0.0	-40.29	306.15	1.53	-38.76
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978858	0	38	0.0	-39.33	305.25	1.37	-37.96
CC(C)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004978860	0	37	0.0	-69.08	298.03	-0.02	-69.10
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004978861	0	39	0.0	-56.73	302.43	1.29	-55.44
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004978862	0	35	0.0	-84.86	303.56	-2.58	-87.44
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004978863	0	34	0.0	-63.89	278.15	-0.58	-64.47
CC(C)CS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004978865	0	40	0.0	-37.88	325.60	2.95	-34.93
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004978866	0	37	0.0	-44.95	292.15	-0.83	-45.78
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004978868	0	39	0.0	-65.55	309.94	1.49	-64.06
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004978869	0	37	0.0	-81.72	307.09	2.30	-79.42
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978871	1	39	0.0	-44.69	318.82	0.82	-43.87
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004978872	0	34	0.0	-63.86	278.15	-0.58	-64.44
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004978873	0	41	0.0	-39.64	310.66	0.54	-39.10
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004978874	0	39	0.0	-54.38	299.72	1.18	-53.20
CC(C)CS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004978876	0	43	0.0	-61.69	341.62	1.76	-59.93
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004978878	0	39	0.0	-48.20	298.84	1.49	-46.71
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004978880	0	36	0.0	-43.05	295.51	1.05	-42.00
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004978881	0	39	0.0	-68.51	296.89	1.45	-67.06
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004978882	0	39	0.0	-40.39	307.39	1.51	-38.88
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004978883	0	39	0.0	-54.53	297.10	1.25	-53.28
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004978884	0	35	0.0	-68.43	299.34	-0.82	-69.25
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978885	0	38	0.0	-66.12	309.73	1.39	-64.73
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004978886	0	38	0.0	-84.35	325.06	-1.82	-86.17
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004978887	0	39	0.0	-85.70	321.69	1.75	-83.95
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978891	1	41	0.0	-44.28	323.57	0.77	-43.51
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004978892	0	39	0.0	-55.77	302.78	0.22	-55.55
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004978893	0	40	0.0	-61.00	302.37	1.54	-59.46
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004978894	0	41	0.0	-39.74	310.66	0.54	-39.20
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004978895	0	42	0.0	-38.53	327.72	2.04	-36.49
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004978896	1	31	0.0	-39.22	269.17	0.00	-39.22
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004978897	0	43	0.0	-58.51	331.60	2.80	-55.71
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004978899	1	39	0.0	-51.69	306.76	0.45	-51.24
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004978900	1	42	0.0	-50.40	315.44	1.11	-49.29
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004978902	1	37	0.0	-44.89	297.73	-1.88	-46.77
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004978903	0	37	0.0	-43.29	312.54	1.57	-41.72
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978904	0	41	0.0	-40.91	315.27	0.70	-40.21
CC(C)CS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004978905	0	42	0.0	-57.87	326.25	2.40	-55.47
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004978906	0	39	0.0	-89.34	325.52	1.80	-87.54
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978907	1	38	0.0	-54.11	318.47	-0.48	-54.59
CC(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004978909	0	42	0.0	-63.43	325.87	1.24	-62.19
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004978911	0	34	0.0	-39.48	274.26	-2.68	-42.16
CC(C)CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004978912	1	35	0.0	-42.92	274.21	-0.66	-43.58
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978913	0	36	0.0	-40.14	295.05	-2.12	-42.26
CC(C)CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004978914	0	37	0.0	-59.03	294.45	1.41	-57.62
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978915	0	38	0.0	-43.09	313.75	-0.40	-43.49
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004978916	1	39	0.0	-52.44	301.08	0.38	-52.06
CC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004978918	0	39	0.0	-54.20	300.81	0.87	-53.33
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004978919	0	35	0.0	-43.17	294.83	-2.37	-45.54
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004978920	0	42	0.0	-60.92	311.11	1.44	-59.48
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004978921	0	35	0.0	-75.89	299.03	-0.80	-76.69
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC(C[NH3+])=N1	REAL250004978923	1	35	0.0	-77.63	307.70	-1.28	-78.91
CC(C)CS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004978924	0	40	0.0	-54.67	312.71	-0.82	-55.49
CC(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004978925	0	42	0.0	-57.83	326.25	2.40	-55.43
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004978926	1	42	0.0	-51.52	324.63	0.88	-50.64
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004978928	0	38	0.0	-74.24	310.39	-1.53	-75.77
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004978929	1	37	0.0	-55.24	302.14	-1.78	-57.02
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004978930	0	42	0.0	-58.37	313.89	0.84	-57.53
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004978931	0	42	0.0	-72.34	323.73	1.75	-70.59
CC(C)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004978932	0	42	0.0	-53.09	324.05	1.34	-51.75
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004978933	0	36	0.0	-63.84	299.43	0.75	-63.09
CC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004978934	0	37	0.0	-75.32	298.79	-0.92	-76.24
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004978935	0	37	0.0	-74.47	304.37	1.27	-73.20
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004978939	0	40	0.0	-59.96	311.40	1.56	-58.40
CC(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004978940	0	39	0.0	-59.18	310.53	1.64	-57.54
CC(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004978941	0	43	0.0	-66.64	326.88	-0.86	-67.50
CC(C)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004978942	0	43	0.0	-81.66	341.00	0.71	-80.95
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978943	1	38	0.0	-44.19	306.01	0.26	-43.93
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004978946	1	43	0.0	-43.53	335.64	1.81	-41.72
CC(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004978947	0	40	0.0	-68.93	315.11	-1.43	-70.36
CC(C)CS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004978948	0	42	0.0	-57.09	325.06	1.90	-55.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C)CC(OC)C1	REAL250004978950	0	40	0.0	-52.22	318.02	-0.04	-52.26
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004978951	1	43	0.0	-48.08	315.00	-0.63	-48.71
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004978952	1	37	0.0	-50.30	296.02	-3.59	-53.89
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004978953	0	42	0.0	-38.29	320.37	2.09	-36.20
CC(C)CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004978954	0	35	0.0	-45.90	284.49	-1.45	-47.35
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004978955	0	43	0.0	-60.55	318.95	2.22	-58.33
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978956	0	42	0.0	-37.44	340.12	3.45	-33.99
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004978957	1	45	0.0	-43.98	343.29	1.87	-42.11
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004978962	0	37	0.0	-65.76	303.35	-0.69	-66.45
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004978963	0	40	0.0	-81.30	308.65	0.69	-80.61
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004978964	0	45	0.0	-41.87	344.45	2.14	-39.73
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004978965	0	33	0.0	-45.28	288.98	-0.03	-45.31
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004978966	1	43	0.0	-38.28	335.44	0.38	-37.90
CC(C)CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004978967	0	37	0.0	-69.07	303.55	0.35	-68.72
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004978968	0	40	0.0	-60.24	316.38	1.95	-58.29
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004978969	0	40	0.0	-43.03	302.32	1.65	-41.38
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978971	0	40	0.0	-58.44	310.78	0.49	-57.95
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004978972	0	33	0.0	-51.78	283.34	-0.99	-52.77
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004978973	0	43	0.0	-38.11	334.77	2.74	-35.37
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004978974	0	40	0.0	-39.77	309.97	1.88	-37.89
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004978975	0	45	0.0	-39.98	335.96	2.05	-37.93
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004978976	0	39	0.0	-61.06	306.81	1.31	-59.75
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004978977	0	42	0.0	-73.42	317.35	0.83	-72.59
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004978978	0	40	0.0	-38.52	319.57	2.22	-36.30
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004978980	1	36	0.0	-50.71	298.49	0.26	-50.45
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004978981	1	37	0.0	-48.40	301.65	-1.81	-50.21
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004978982	0	43	0.0	-60.60	329.60	2.26	-58.34
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004978984	1	40	0.0	-46.17	315.53	-1.07	-47.24
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004978985	1	39	0.0	-62.45	323.19	-0.33	-62.78
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004978986	0	39	0.0	-42.14	296.23	1.44	-40.70
CC(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004978987	0	37	0.0	-38.78	301.12	0.25	-38.53
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004978988	0	39	0.0	-61.01	306.80	1.31	-59.70
CC(C)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004978989	0	33	0.0	-74.32	289.53	-0.70	-75.02
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004978990	0	36	0.0	-39.79	293.54	1.02	-38.77
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC(C)C)C[NH2+]C1	REAL250004978991	0	37	0.0	-58.89	300.73	0.65	-58.24
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004978992	0	40	0.0	-85.52	324.16	3.07	-82.45
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004978993	0	42	0.0	-60.22	321.67	1.68	-58.54
C=CC1(CC(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]CC1	REAL250004978994	0	43	0.0	-66.14	320.77	1.91	-64.23
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004978995	0	43	0.0	-40.93	328.99	2.33	-38.60
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004978996	0	39	0.0	-41.97	300.90	1.52	-40.45
CC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004978997	0	35	0.0	-45.26	306.50	1.23	-44.03
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004978998	0	43	0.0	-42.62	328.04	2.34	-40.28
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004978999	0	43	0.0	-38.70	330.77	2.63	-36.07
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004979000	0	33	0.0	-49.09	281.72	-1.06	-50.15
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004979001	0	43	0.0	-63.71	340.93	2.80	-60.91
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004979003	1	43	0.0	-45.09	320.79	1.88	-43.21
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004979004	0	39	0.0	-39.17	307.38	1.49	-37.68
CC(C)CS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004979005	0	35	0.0	-51.82	299.22	-1.10	-52.92
CC(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004979006	1	38	0.0	-47.95	292.56	-0.12	-48.07
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004979007	0	40	0.0	-40.59	315.07	1.87	-38.72
CC(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004979009	0	36	0.0	-52.46	291.86	0.78	-51.68
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004979010	0	39	0.0	-44.60	299.86	1.27	-43.33
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004979011	0	43	0.0	-54.13	322.31	2.16	-51.97
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004979012	1	36	0.0	-49.18	300.18	0.07	-49.11
CC(C)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004979013	0	36	0.0	-67.15	299.75	-1.89	-69.04
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979014	0	41	0.0	-47.04	336.06	0.36	-46.68
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004979015	0	37	0.0	-42.77	295.97	1.55	-41.22
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004979016	0	41	0.0	-71.01	329.44	2.58	-68.43
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004979017	0	42	0.0	-80.24	324.96	1.13	-79.11
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004979018	1	42	0.0	-49.04	301.24	1.14	-47.90
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004979019	0	45	0.0	-52.34	331.86	2.21	-50.13
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004979020	0	40	0.0	-44.71	302.74	1.81	-42.90
CC(C)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004979022	0	37	0.0	-68.51	303.48	0.38	-68.13
CC(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004979024	0	39	0.0	-72.46	314.36	0.69	-71.77
C#CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]CC1	REAL250004979025	0	41	0.0	-55.58	321.50	2.63	-52.95
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004979028	0	41	0.0	-74.94	328.51	-0.92	-75.86
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979030	1	35	0.0	-38.12	296.15	-1.14	-39.26
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004979031	0	43	0.0	-58.72	335.59	2.68	-56.04
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004979034	0	40	0.0	-61.16	324.22	1.11	-60.05
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004979035	0	39	0.0	-37.22	307.07	1.68	-35.54
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004979036	0	40	0.0	-42.97	302.37	1.45	-41.52
CC(C)CS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004979037	0	40	0.0	-69.95	306.72	2.40	-67.55
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004979039	0	40	0.0	-62.59	310.83	1.59	-61.00
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979040	0	38	0.0	-63.30	302.92	0.26	-63.04
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004979041	0	42	0.0	-60.85	338.38	2.24	-58.61
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004979042	1	40	0.0	-50.03	309.64	0.92	-49.11
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004979043	0	39	0.0	-77.21	326.39	1.61	-75.60
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004979044	0	39	0.0	-67.81	306.69	0.36	-67.45
CC(C)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004979047	0	43	0.0	-71.83	333.03	1.30	-70.53
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004979048	0	39	0.0	-65.25	306.53	1.17	-64.08
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004979049	0	39	0.0	-41.29	308.38	1.16	-40.13
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004979050	0	39	0.0	-40.38	308.48	1.24	-39.14
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004979051	0	37	0.0	-49.36	296.23	-1.50	-50.86
CC(C)CS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004979052	0	36	0.0	-69.80	300.22	0.47	-69.33
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004979053	0	42	0.0	-57.58	324.15	1.66	-55.92
CC(C)CS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004979054	0	41	0.0	-68.48	314.80	0.85	-67.63
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004979055	0	42	0.0	-57.71	318.24	1.98	-55.73
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004979056	0	43	0.0	-40.16	331.10	2.60	-37.56
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004979057	1	39	0.0	-45.34	305.98	0.78	-44.56
CC(C)CS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004979058	0	40	0.0	-59.51	315.60	1.60	-57.91
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004979059	1	42	0.0	-45.27	331.18	1.14	-44.13
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004979060	1	43	0.0	-45.64	339.55	1.94	-43.70
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004979061	0	43	0.0	-46.15	317.23	1.15	-45.00
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004979064	0	43	0.0	-56.32	336.35	1.53	-54.79
CC(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004979065	0	39	0.0	-48.03	304.59	1.15	-46.88
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004979066	0	43	0.0	-82.84	326.65	1.08	-81.76
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004979068	0	40	0.0	-43.75	311.14	1.73	-42.02
CC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004979069	0	39	0.0	-66.14	306.98	0.23	-65.91
CC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004979070	0	41	0.0	-70.46	314.10	2.38	-68.08
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004979072	1	42	0.0	-46.42	338.81	-0.51	-46.93
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979073	1	39	0.0	-46.38	318.54	-1.26	-47.64
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004979074	0	39	0.0	-41.38	308.36	1.17	-40.21
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004979075	1	43	0.0	-46.42	333.50	-0.29	-46.71
CC(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004979076	0	36	0.0	-56.81	300.54	-4.20	-61.01
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004979077	0	37	0.0	-66.51	300.34	-1.84	-68.35
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004979078	0	39	0.0	-65.68	303.74	1.39	-64.29
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004979079	1	41	0.0	-41.73	312.80	0.68	-41.05
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004979081	0	36	0.0	-42.66	297.99	1.03	-41.63
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004979082	0	43	0.0	-53.46	321.47	1.09	-52.37
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004979083	0	39	0.0	-67.74	306.69	0.36	-67.38
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004979084	0	40	0.0	-74.06	315.53	-0.37	-74.43
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004979085	0	43	0.0	-60.29	324.52	1.95	-58.34
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004979087	0	39	0.0	-62.21	307.86	1.44	-60.77
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004979088	0	42	0.0	-76.97	316.82	0.83	-76.14
CC(C)CS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004979089	0	40	0.0	-71.15	323.97	-0.84	-71.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004979093	0	35	0.0	-82.56	299.94	-0.89	-83.45
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004979094	0	40	0.0	-54.95	318.45	2.96	-51.99
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004979095	0	42	0.0	-51.55	338.57	2.86	-48.69
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004979096	0	43	0.0	-57.72	312.81	1.53	-56.19
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004979097	0	41	0.0	-37.08	321.31	0.33	-36.75
CC(C)CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004979098	1	32	0.0	-82.77	281.44	-1.65	-84.42
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004979099	1	43	0.0	-45.73	316.88	1.67	-44.06
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004979100	0	42	0.0	-53.60	322.53	1.24	-52.36
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004979101	0	40	0.0	-59.97	309.09	2.07	-57.90
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004979103	0	40	0.0	-70.54	312.68	-0.16	-70.70
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004979104	0	40	0.0	-42.14	298.60	1.02	-41.12
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004979105	0	43	0.0	-74.40	330.80	2.43	-71.97
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004979106	0	40	0.0	-42.45	313.56	2.70	-39.75
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004979109	1	43	0.0	-51.70	305.72	1.07	-50.63
CC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004979110	1	37	0.0	-54.45	301.87	0.63	-53.82
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004979112	0	39	0.0	-68.95	324.53	0.01	-68.94
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=C1C[NH3+]	REAL250004979113	0	42	0.0	-89.27	337.08	2.06	-87.21
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004979114	0	40	0.0	-63.40	318.43	-0.30	-63.70
CC(C)CS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004979115	0	40	0.0	-72.02	319.48	-1.17	-73.19
CC(C)CS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004979116	0	42	0.0	-48.95	337.46	2.91	-46.04
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979117	0	41	0.0	-41.23	319.25	0.83	-40.40
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004979118	0	37	0.0	-47.58	292.42	-0.08	-47.66
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004979119	0	33	0.0	-68.94	285.68	-2.76	-71.70
CC(C)CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004979119	1	33	0.0	-85.27	285.59	-2.76	-88.03
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004979120	0	39	0.0	-37.33	304.04	1.69	-35.64
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004979121	0	40	0.0	-68.38	309.88	1.58	-66.80
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004979122	0	38	0.0	-39.66	294.34	0.16	-39.50
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004979123	0	38	0.0	-40.97	297.25	0.06	-40.91
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004979124	0	39	0.0	-37.43	304.03	1.69	-35.74
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004979125	0	37	0.0	-46.45	299.52	0.85	-45.60
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979127	0	41	0.0	-42.61	319.13	0.68	-41.93
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004979128	0	39	0.0	-65.74	303.74	1.40	-64.34
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004979129	0	43	0.0	-63.12	325.63	2.19	-60.93
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004979130	1	35	0.0	-50.11	302.64	-0.14	-50.25
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=C(C[NH3+])S1	REAL250004979131	1	35	0.0	-79.72	307.30	-1.35	-81.07
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004979132	0	37	0.0	-66.36	296.90	1.22	-65.14
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004979133	0	40	0.0	-56.24	316.95	1.56	-54.68
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC[NH2+]C1	REAL250004979134	0	42	0.0	-42.33	311.92	2.53	-39.80
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004979135	0	40	0.0	-44.33	314.06	2.32	-42.01
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004979136	0	37	0.0	-43.75	287.02	-1.95	-45.70
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004979137	0	42	0.0	-67.54	318.57	1.47	-66.07
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004979138	1	40	0.0	-45.88	312.93	1.44	-44.44
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004979139	1	37	0.0	-43.31	293.08	1.40	-41.91
CC(C)CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004979141	0	35	0.0	-73.92	289.73	-2.47	-76.39
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004979144	0	40	0.0	-69.92	316.13	1.80	-68.12
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004979145	0	43	0.0	-58.24	322.55	2.41	-55.83
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004979146	0	35	0.0	-63.38	310.41	-1.19	-64.57
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004979147	1	32	0.0	-78.19	290.70	-1.86	-80.05
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004979148	0	36	0.0	-69.26	303.48	-0.91	-70.17
CC(C)CS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004979149	0	45	0.0	-54.37	342.26	2.59	-51.78
CC(C)CS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004979150	0	44	0.0	-53.20	330.37	1.55	-51.65
CC(C)CS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004979153	0	43	0.0	-71.38	341.75	1.78	-69.60
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004979154	0	43	0.0	-72.94	330.50	2.45	-70.49
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004979155	0	39	0.0	-54.07	302.12	1.02	-53.05
CC(C)CS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004979156	0	43	0.0	-72.90	337.98	2.85	-70.05
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004979157	0	35	0.0	-67.50	284.60	-0.67	-68.17
CC(C)CS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004979158	0	35	0.0	-86.03	302.95	-0.88	-86.91
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004979159	0	38	0.0	-41.66	313.67	0.00	-41.66
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004979160	0	37	0.0	-57.36	293.99	0.01	-57.35
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004979161	0	37	0.0	-71.16	293.28	1.10	-70.06
CC(C)CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004979162	0	37	0.0	-68.79	299.43	-1.89	-70.68
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004979163	0	40	0.0	-59.32	312.19	-1.29	-60.61
CC(C)CS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004979164	0	40	0.0	-60.08	307.88	0.99	-59.09
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004979165	0	37	0.0	-69.12	292.22	1.42	-67.70
CC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004979166	0	40	0.0	-55.97	309.13	1.64	-54.33
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004979167	0	37	0.0	-69.45	302.45	0.56	-68.89
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004979168	0	45	0.0	-63.11	330.84	2.21	-60.90
CC(C)CS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004979169	0	40	0.0	-92.86	322.06	2.13	-90.73
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004979170	0	38	0.0	-48.32	296.40	-0.84	-49.16
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004979172	0	40	0.0	-64.39	313.16	0.72	-63.67
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004979173	0	39	0.0	-61.35	309.48	1.47	-59.88
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004979174	1	34	0.0	-70.17	289.95	0.33	-69.84
CC(C)CS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004979175	0	40	0.0	-67.52	315.36	0.99	-66.53
CC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004979176	0	39	0.0	-53.82	303.31	1.05	-52.77
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004979177	0	40	0.0	-59.42	314.58	0.62	-58.80
CC(C)CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004979178	0	39	0.0	-65.63	308.12	0.27	-65.36
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004979179	0	37	0.0	-53.99	293.34	1.04	-52.95
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004979180	0	40	0.0	-70.59	302.81	1.81	-68.78
CC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004979181	0	37	0.0	-55.26	297.94	1.11	-54.15
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004979182	0	39	0.0	-53.00	313.97	1.12	-51.88
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004979183	0	42	0.0	-62.17	322.73	1.59	-60.58
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004979184	0	36	0.0	-77.86	296.88	-0.12	-77.98
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004979185	0	36	0.0	-68.94	298.17	-0.07	-69.01
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004979186	0	41	0.0	-59.58	323.62	1.16	-58.42
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004979187	0	36	0.0	-37.10	300.99	1.08	-36.02
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004979188	0	39	0.0	-40.27	315.69	-1.08	-41.35
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004979189	0	40	0.0	-51.27	308.03	0.79	-50.48
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004979191	1	40	0.0	-45.99	312.04	-0.89	-46.88
CC(C)CS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004979192	0	44	0.0	-81.33	340.25	-1.45	-82.78
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004979194	1	37	0.0	-39.08	294.52	-0.45	-39.53
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004979195	0	41	0.0	-77.81	325.07	-0.98	-78.79
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004979196	0	37	0.0	-40.73	289.92	1.21	-39.52
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004979197	0	40	0.0	-42.85	319.23	-0.09	-42.94
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004979198	0	40	0.0	-41.09	322.68	0.06	-41.03
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004979199	1	40	0.0	-48.41	310.74	1.57	-46.84
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004979200	0	36	0.0	-81.32	308.56	-1.08	-82.40
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979201	0	33	0.0	-75.85	298.00	-0.84	-76.69
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1Cl	REAL250004979202	0	31	0.0	-57.08	291.43	-0.93	-58.01
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979203	0	33	0.0	-68.66	296.33	-0.97	-69.63
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1Cl	REAL250004979204	0	31	0.0	-65.74	289.23	-0.85	-66.59
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1Cl	REAL250004979205	0	31	0.0	-48.97	284.71	0.01	-48.96
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1Cl	REAL250004979206	0	30	0.0	-73.89	284.32	-1.50	-75.39
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979207	1	27	0.0	-52.95	262.00	-2.25	-55.20
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979208	1	33	0.0	-52.08	296.94	-0.57	-52.65
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1Cl	REAL250004979209	0	33	0.0	-79.32	305.82	-0.71	-80.03
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979210	1	30	0.0	-52.28	279.82	-1.44	-53.72
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979212	0	27	0.0	-50.30	263.01	-0.96	-51.26
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979214	0	30	0.0	-62.92	284.56	-0.41	-63.33
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979215	0	30	0.0	-50.83	279.98	-1.43	-52.26
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1Cl	REAL250004979216	0	31	0.0	-65.19	284.57	-0.16	-65.35
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979217	0	33	0.0	-46.62	301.86	0.40	-46.22
CN1C=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1Cl	REAL250004979218	0	31	0.0	-46.92	293.66	0.67	-46.25
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979219	1	27	0.0	-53.01	262.01	-2.25	-55.26
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979220	0	30	0.0	-49.52	278.87	-0.38	-49.90
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979221	1	33	0.0	-51.92	295.94	-0.51	-52.43
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1Cl	REAL250004979222	0	31	0.0	-49.72	286.20	-0.13	-49.85
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979223	1	27	0.0	-53.43	260.98	-2.19	-55.62
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979224	1	33	0.0	-53.25	294.63	-0.84	-54.09
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979225	0	30	0.0	-48.56	284.69	-0.11	-48.67
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1Cl	REAL250004979226	0	31	0.0	-73.40	288.15	-1.02	-74.42
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979227	1	33	0.0	-51.98	302.33	-0.74	-52.72
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979228	0	30	0.0	-49.08	279.89	-0.46	-49.54
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979229	0	30	0.0	-68.92	280.21	-1.60	-70.52
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979230	0	30	0.0	-51.32	278.97	-1.37	-52.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979231	0	30	0.0	-50.40	278.96	-1.37	-51.77
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1Cl	REAL250004979232	1	31	0.0	-56.64	285.02	-0.91	-57.55
CN1C=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1Cl	REAL250004979233	0	31	0.0	-69.92	296.62	-1.81	-71.73
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979234	0	33	0.0	-71.99	302.29	-0.76	-72.75
CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1Cl	REAL250004979235	0	33	0.0	-66.94	294.88	-1.11	-68.05
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979236	1	30	0.0	-51.64	279.81	-1.44	-53.08
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1Cl	REAL250004979238	0	31	0.0	-57.56	287.14	-0.53	-58.09
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979239	0	31	0.0	-68.23	294.24	-2.01	-70.24
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979240	0	29	0.0	-50.04	290.44	0.39	-49.65
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979241	0	33	0.0	-47.34	301.57	0.39	-46.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979242	0	33	0.0	-63.99	301.96	0.27	-63.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979243	0	33	0.0	-48.82	298.70	0.26	-48.56
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1Cl	REAL250004979244	0	31	0.0	-72.18	287.54	-1.05	-73.23
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1Cl	REAL250004979245	0	33	0.0	-70.29	296.51	-0.99	-71.28
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1Cl	REAL250004979246	1	31	0.0	-52.09	290.51	-0.56	-52.65
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979247	0	33	0.0	-75.85	301.50	-0.98	-76.83
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979248	0	30	0.0	-49.43	278.87	-0.38	-49.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)C=N2)CC1	REAL250004979249	0	31	0.0	-53.60	290.68	0.48	-53.12
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1Cl	REAL250004979250	0	29	0.0	-72.45	279.03	-0.32	-72.77
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979251	1	31	0.0	-51.83	294.07	-0.97	-52.80
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979254	0	33	0.0	-60.57	306.24	0.44	-60.13
CN1C=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1Cl	REAL250004979255	0	30	0.0	-73.55	290.79	-1.46	-75.01
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979261	0	33	0.0	-50.43	297.42	-0.56	-50.99
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979262	0	33	0.0	-49.40	297.41	-0.56	-49.96
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979264	1	33	0.0	-52.19	301.31	-0.68	-52.87
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1Cl	REAL250004979265	0	28	0.0	-71.08	272.17	-1.47	-72.55
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979266	0	32	0.0	-71.91	299.62	-1.72	-73.63
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979267	1	29	0.0	-51.58	277.68	-2.54	-54.12
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979268	1	32	0.0	-49.96	296.14	-1.73	-51.69
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979270	0	29	0.0	-48.50	278.31	-1.18	-49.68
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979272	0	32	0.0	-61.05	299.86	-0.64	-61.69
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979273	0	32	0.0	-49.02	295.27	-1.65	-50.67
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979274	1	29	0.0	-51.58	277.68	-2.54	-54.12
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979275	0	32	0.0	-47.40	295.19	-0.67	-48.07
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979276	1	29	0.0	-51.41	277.30	-2.48	-53.89
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979277	0	32	0.0	-46.89	299.99	-0.33	-47.22
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979278	0	32	0.0	-47.44	295.19	-0.67	-48.11
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979279	0	32	0.0	-67.08	295.51	-1.83	-68.91
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979280	0	32	0.0	-49.00	295.27	-1.65	-50.65
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979281	0	32	0.0	-48.98	295.26	-1.65	-50.63
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979282	1	32	0.0	-49.96	296.13	-1.73	-51.69
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979283	0	32	0.0	-47.44	295.19	-0.68	-48.12
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979284	0	30	0.0	-69.18	288.16	-1.74	-70.92
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979285	0	37	0.0	-69.62	323.74	1.22	-68.40
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004979286	0	35	0.0	-50.08	318.16	1.10	-48.98
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979287	0	37	0.0	-45.02	319.34	1.24	-43.78
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004979288	0	35	0.0	-58.90	314.93	1.20	-57.70
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004979289	0	35	0.0	-43.84	311.44	2.06	-41.78
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004979290	0	34	0.0	-67.84	310.04	0.61	-67.23
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979291	1	31	0.0	-48.06	287.73	-0.14	-48.20
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979292	1	37	0.0	-47.59	321.77	1.21	-46.38
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004979293	0	37	0.0	-73.22	331.54	1.40	-71.82
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979294	1	34	0.0	-46.51	306.57	0.60	-45.91
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979296	0	31	0.0	-45.38	288.75	1.14	-44.24
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979298	0	34	0.0	-57.52	310.30	1.69	-55.83
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979299	0	34	0.0	-44.55	305.72	0.64	-43.91
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004979300	0	35	0.0	-56.87	310.75	1.84	-55.03
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979301	0	37	0.0	-42.10	327.60	2.49	-39.61
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004979302	0	35	0.0	-42.04	320.40	2.70	-39.34
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979303	1	31	0.0	-48.51	288.12	-0.21	-48.72
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979304	0	34	0.0	-44.23	305.63	1.66	-42.57
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979305	1	37	0.0	-47.59	321.77	1.21	-46.38
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004979306	0	35	0.0	-45.55	311.16	2.00	-43.55
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979307	1	31	0.0	-47.95	287.73	-0.14	-48.09
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979308	1	37	0.0	-47.04	321.38	1.20	-45.84
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979309	0	34	0.0	-43.97	310.42	1.99	-41.98
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004979310	0	35	0.0	-68.20	314.90	1.03	-67.17
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979311	1	37	0.0	-46.83	328.05	1.37	-45.46
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979312	0	34	0.0	-44.23	305.63	1.66	-42.57
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979313	0	34	0.0	-63.18	305.95	0.50	-62.68
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979314	0	34	0.0	-44.55	305.72	0.64	-43.91
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979315	0	34	0.0	-45.35	305.72	0.64	-44.71
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004979316	1	35	0.0	-53.51	312.27	1.14	-52.37
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004979317	0	35	0.0	-64.50	322.34	0.17	-64.33
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979318	0	37	0.0	-67.06	328.03	1.34	-65.72
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979319	0	37	0.0	-43.46	320.92	1.20	-42.26
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979320	1	34	0.0	-46.94	306.57	0.60	-46.34
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)C[NH2+]C1	REAL250004979322	0	35	0.0	-56.98	313.31	1.54	-55.44
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979323	0	35	0.0	-65.81	320.87	-0.10	-65.91
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979324	0	33	0.0	-46.09	316.18	2.48	-43.61
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979325	0	37	0.0	-42.62	327.31	2.50	-40.12
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979326	0	37	0.0	-58.20	327.70	2.37	-55.83
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979327	0	37	0.0	-45.28	321.88	2.36	-42.92
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004979328	0	35	0.0	-66.87	314.27	1.00	-65.87
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979329	0	37	0.0	-64.02	322.24	1.13	-62.89
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004979330	1	35	0.0	-49.84	314.10	1.33	-48.51
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979331	0	37	0.0	-69.46	327.23	1.12	-68.34
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979332	0	34	0.0	-44.22	305.64	1.66	-42.56
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)CC1	REAL250004979333	0	35	0.0	-52.23	318.51	2.15	-50.08
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004979334	0	33	0.0	-68.08	305.74	1.76	-66.32
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979335	1	35	0.0	-44.41	320.88	1.12	-43.29
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979338	0	37	0.0	-55.21	331.97	2.54	-52.67
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004979339	0	34	0.0	-69.24	316.51	0.66	-68.58
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979345	0	37	0.0	-43.64	324.17	1.44	-42.20
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979346	0	37	0.0	-44.46	324.12	1.45	-43.01
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979348	1	37	0.0	-47.41	328.02	1.37	-46.04
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004979349	0	32	0.0	-65.05	298.89	0.57	-64.48
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004979350	0	46	0.0	-47.57	354.75	0.63	-46.94
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004979351	0	40	0.0	-44.52	321.75	-0.74	-45.26
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004979352	0	40	0.0	-46.07	320.51	-0.48	-46.55
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979353	0	40	0.0	-42.28	321.91	-0.36	-42.64
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004979354	0	38	0.0	-40.81	307.44	0.21	-40.60
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979355	0	40	0.0	-42.36	321.91	-0.36	-42.72
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004979356	0	42	0.0	-73.69	327.90	0.29	-73.40
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004979357	0	41	0.0	-38.38	323.84	1.02	-37.36
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004979358	0	39	0.0	-72.20	318.24	-0.30	-72.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004979359	0	41	0.0	-48.19	320.83	0.83	-47.36
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004979360	0	39	0.0	-47.70	312.01	0.48	-47.22
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004979362	0	36	0.0	-48.36	297.49	-0.32	-48.68
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004979363	0	39	0.0	-46.57	312.49	0.28	-46.29
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004979364	0	42	0.0	-66.32	329.42	1.22	-65.10
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979365	1	38	0.0	-45.83	317.13	-0.68	-46.51
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979366	0	43	0.0	-42.31	343.41	0.42	-41.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004979367	0	35	0.0	-81.80	315.44	-0.62	-82.42
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979368	0	43	0.0	-42.43	343.41	0.42	-42.01
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004979369	0	41	0.0	-59.72	330.24	0.99	-58.73
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004979370	0	39	0.0	-40.59	323.52	0.77	-39.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004979371	0	38	0.0	-56.61	303.13	-0.21	-56.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004979372	0	39	0.0	-72.72	312.11	0.83	-71.89
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004979373	0	37	0.0	-68.14	299.99	-1.34	-69.48
CCN(CC)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004979374	0	43	0.0	-50.85	325.39	-0.84	-51.69
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004979375	0	44	0.0	-41.87	330.80	0.15	-41.72
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004979376	0	41	0.0	-60.48	324.10	0.15	-60.33
CCN(CC)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004979378	0	42	0.0	-52.57	338.33	-0.73	-53.30
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004979379	0	41	0.0	-56.61	346.66	0.06	-56.55
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004979380	0	37	0.0	-41.44	295.00	-1.31	-42.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004979381	0	36	0.0	-79.09	302.12	-0.97	-80.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004979383	0	38	0.0	-45.83	308.97	-0.52	-46.35
CCN(CC)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004979384	0	43	0.0	-44.14	329.84	0.19	-43.95
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004979385	0	46	0.0	-64.07	341.71	0.31	-63.76
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004979386	0	38	0.0	-51.30	325.19	-0.71	-52.01
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004979387	0	41	0.0	-68.04	322.81	-0.33	-68.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004979388	0	42	0.0	-51.55	332.82	1.31	-50.24
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004979389	0	41	0.0	-45.49	321.49	1.31	-44.18
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004979390	0	38	0.0	-60.02	312.18	0.20	-59.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004979391	0	35	0.0	-77.22	307.06	-1.62	-78.84
CCN(CC)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004979393	0	41	0.0	-76.03	347.73	-0.04	-76.07
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004979394	0	38	0.0	-57.75	311.10	-1.91	-59.66
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004979395	0	38	0.0	-59.20	313.09	-0.77	-59.97
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004979396	0	39	0.0	-82.95	323.22	-0.26	-83.21
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004979397	0	42	0.0	-48.37	335.20	0.44	-47.93
CCN(CC)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004979398	0	40	0.0	-80.97	334.68	1.39	-79.58
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004979399	0	46	0.0	-48.27	346.33	0.37	-47.90
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979400	0	41	0.0	-56.71	327.11	0.68	-56.03
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004979401	0	38	0.0	-70.90	312.35	-0.80	-71.70
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004979402	0	38	0.0	-63.23	311.02	0.04	-63.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004979403	0	39	0.0	-51.10	314.71	-2.78	-53.88
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC(C)C	REAL250004979404	1	41	0.0	-39.31	339.40	-1.97	-41.28
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004979405	0	38	0.0	-39.77	302.97	-0.75	-40.52
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004979406	0	41	0.0	-68.26	326.50	-0.35	-68.61
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004979407	0	41	0.0	-46.98	315.64	-0.29	-47.27
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004979408	0	41	0.0	-58.09	319.98	-0.54	-58.63
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004979409	0	44	0.0	-46.33	332.76	0.19	-46.14
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004979410	0	41	0.0	-69.28	327.37	-0.25	-69.53
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004979411	0	41	0.0	-63.37	326.89	0.70	-62.67
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004979413	0	40	0.0	-59.46	317.35	0.78	-58.68
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004979414	0	42	0.0	-37.58	338.98	1.58	-36.00
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004979415	0	42	0.0	-42.80	330.37	0.84	-41.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004979416	0	42	0.0	-47.18	339.08	-0.93	-48.11
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004979417	0	39	0.0	-63.30	312.42	-1.33	-64.63
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004979418	0	36	0.0	-44.47	292.96	-0.14	-44.61
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004979419	0	42	0.0	-71.58	340.73	1.36	-70.22
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004979420	0	40	0.0	-57.01	321.16	-1.47	-58.48
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004979421	0	42	0.0	-56.27	324.45	-1.23	-57.50
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004979422	0	36	0.0	-46.38	294.10	-1.54	-47.92
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004979424	0	38	0.0	-80.31	324.64	-0.93	-81.24
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004979425	0	38	0.0	-46.53	318.90	-1.50	-48.03
CCN(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004979426	0	41	0.0	-53.26	339.91	1.49	-51.77
CCN(CC)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004979427	0	42	0.0	-58.81	337.91	1.26	-57.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004979428	1	34	0.0	-56.81	297.66	-5.14	-61.95
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004979429	0	35	0.0	-59.18	302.67	-1.24	-60.42
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004979430	0	42	0.0	-57.82	327.65	0.92	-56.90
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979431	0	42	0.0	-61.23	343.41	1.26	-59.97
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004979432	0	44	0.0	-68.35	333.56	0.20	-68.15
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004979433	0	36	0.0	-43.61	291.90	-0.01	-43.62
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004979434	0	41	0.0	-54.03	327.38	0.58	-53.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004979435	0	39	0.0	-35.83	302.06	1.17	-34.66
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004979436	0	39	0.0	-59.58	306.36	0.12	-59.46
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004979437	0	39	0.0	-46.86	312.78	0.79	-46.07
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004979438	0	38	0.0	-65.72	305.90	0.01	-65.71
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004979441	0	38	0.0	-86.46	323.82	0.31	-86.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004979442	0	38	0.0	-60.57	305.77	-0.02	-60.59
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250004979443	0	41	0.0	-41.19	342.21	0.98	-40.21
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004979444	0	37	0.0	-45.37	298.03	-1.39	-46.76
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004979445	0	40	0.0	-44.36	321.48	-0.75	-45.11
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004979446	0	37	0.0	-71.32	307.81	-1.20	-72.52
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250004979447	1	35	0.0	-38.72	298.19	-5.85	-44.57
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004979449	0	43	0.0	-44.09	335.30	1.11	-42.98
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250004979450	1	38	0.0	-43.50	320.96	0.23	-43.27
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004979451	0	43	0.0	-75.46	350.80	0.36	-75.10
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250004979452	0	40	0.0	-45.51	313.43	-0.59	-46.10
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004979453	0	38	0.0	-51.36	306.71	-0.94	-52.30
CCN(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004979454	0	41	0.0	-41.16	338.57	1.12	-40.04
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004979455	0	38	0.0	-76.95	323.82	0.29	-76.66
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004979456	0	40	0.0	-73.17	329.31	-0.42	-73.59
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004979461	0	41	0.0	-63.81	323.56	0.74	-63.07
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004979462	0	36	0.0	-42.55	297.04	0.08	-42.47
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004979464	0	38	0.0	-47.82	308.80	-0.45	-48.27
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979465	1	40	0.0	-47.38	319.50	-0.68	-48.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004979466	0	42	0.0	-64.11	334.08	1.30	-62.81
CCN(CC)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004979467	0	35	0.0	-65.89	302.22	-4.92	-70.81
CCN(CC)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004979468	0	40	0.0	-63.30	319.30	-2.11	-65.41
CCN(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004979469	0	38	0.0	-41.54	318.35	0.95	-40.59
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004979470	0	41	0.0	-60.20	319.99	-0.50	-60.70
CCN(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004979471	0	38	0.0	-52.05	318.22	0.65	-51.40
CCN(CC)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004979473	0	37	0.0	-39.69	303.85	-0.10	-39.79
CCN(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004979474	0	40	0.0	-52.13	325.40	0.47	-51.66
CCN(CC)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004979475	0	42	0.0	-52.84	324.79	-1.17	-54.01
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004979476	0	38	0.0	-40.23	305.87	0.27	-39.96
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004979477	0	38	0.0	-48.04	327.56	-0.78	-48.82
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004979478	0	37	0.0	-45.36	298.03	-1.39	-46.75
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250004979479	1	38	0.0	-43.60	320.98	0.22	-43.38
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004979480	0	38	0.0	-40.23	305.88	0.26	-39.97
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004979481	0	38	0.0	-47.97	327.56	-0.78	-48.75
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004979482	0	37	0.0	-44.84	298.94	-1.08	-45.92
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979483	1	40	0.0	-45.03	316.95	-0.44	-45.47
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004979484	0	36	0.0	-70.63	299.80	0.05	-70.58
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004979485	0	38	0.0	-39.71	307.42	0.32	-39.39
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004979486	0	44	0.0	-68.05	345.83	1.41	-66.64
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004979487	0	36	0.0	-63.50	297.96	-1.18	-64.68
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250004979488	0	41	0.0	-41.21	342.21	0.98	-40.23
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004979489	0	44	0.0	-70.76	345.99	1.44	-69.32
CCN(CC)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004979490	0	42	0.0	-69.72	340.12	0.47	-69.25
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979491	1	37	0.0	-45.07	304.32	-1.24	-46.31
CCN(CC)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004979492	1	33	0.0	-40.96	288.76	-0.76	-41.72
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004979493	0	38	0.0	-47.25	316.50	-2.94	-50.19
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979494	1	40	0.0	-45.03	325.82	-0.46	-45.49
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250004979495	1	38	0.0	-43.60	320.97	0.22	-43.38
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004979496	0	41	0.0	-50.69	323.49	0.72	-49.97
CCN(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004979497	0	41	0.0	-59.34	339.84	0.73	-58.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004979498	0	41	0.0	-54.57	319.62	0.40	-54.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004979499	0	41	0.0	-44.60	319.60	0.64	-43.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004979500	0	38	0.0	-56.08	306.44	-0.27	-56.35
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004979501	0	41	0.0	-50.26	318.01	0.89	-49.37
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004979503	0	41	0.0	-77.15	326.51	-0.34	-77.49
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004979504	0	41	0.0	-60.12	319.97	-0.50	-60.62
CCN(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004979505	0	40	0.0	-42.11	317.07	-0.62	-42.73
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004979508	0	38	0.0	-46.32	305.91	0.17	-46.15
CCN(CC)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004979509	0	39	0.0	-40.55	314.93	-1.38	-41.93
CCN(CC)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004979512	0	35	0.0	-62.19	298.61	-2.31	-64.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004979513	1	34	0.0	-80.37	310.07	-2.84	-83.21
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004979514	0	40	0.0	-62.80	320.41	-1.03	-63.83
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004979516	0	37	0.0	-64.74	304.28	-1.26	-66.00
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004979518	0	41	0.0	-43.98	345.15	0.10	-43.88
C=CCC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CCC[NH2+]1	REAL250004979519	0	42	0.0	-44.27	335.73	1.78	-42.49
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004979521	0	41	0.0	-39.21	317.59	0.77	-38.44
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004979522	0	37	0.0	-40.87	297.23	-1.30	-42.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004979524	0	35	0.0	-79.87	306.75	-1.61	-81.48
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004979525	0	39	0.0	-44.59	310.94	0.29	-44.30
CCN(CC)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004979526	0	35	0.0	-57.06	293.82	-0.73	-57.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004979527	0	40	0.0	-60.99	318.86	-2.41	-63.40
CCN(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004979528	0	42	0.0	-42.41	342.76	-0.26	-42.67
CCN(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004979529	0	38	0.0	-41.22	307.71	-0.18	-41.40
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])COC	REAL250004979531	1	35	0.0	-39.87	297.27	-3.69	-43.56
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1C	REAL250004979532	1	41	0.0	-43.65	334.77	1.06	-42.59
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=C(C)C=C1	REAL250004979533	1	41	0.0	-43.74	342.37	0.90	-42.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004979534	0	39	0.0	-59.82	317.81	0.37	-59.45
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250004979535	0	34	0.0	-48.66	295.12	-1.75	-50.41
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004979536	0	40	0.0	-69.02	311.26	-0.77	-69.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004979537	0	39	0.0	-58.88	319.86	0.56	-58.32
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004979538	0	35	0.0	-62.74	297.14	-2.58	-65.32
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004979539	0	38	0.0	-70.66	314.97	0.11	-70.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004979540	0	42	0.0	-46.13	339.85	1.66	-44.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004979541	0	36	0.0	-69.02	314.16	-2.50	-71.52
CCN(CC)S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004979545	0	46	0.0	-39.62	353.19	1.71	-37.91
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004979546	0	42	0.0	-55.70	334.86	-1.22	-56.92
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979547	1	43	0.0	-44.35	339.70	-0.08	-44.43
CCN(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004979548	0	40	0.0	-40.89	325.96	0.83	-40.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004979549	0	38	0.0	-47.91	304.44	0.26	-47.65
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979550	0	37	0.0	-40.39	303.56	-0.12	-40.51
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979551	0	40	0.0	-39.94	325.06	0.64	-39.30
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004979552	0	38	0.0	-38.35	313.55	0.60	-37.75
CCN(CC)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004979554	0	39	0.0	-69.32	317.84	-0.65	-69.97
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004979555	0	41	0.0	-57.37	322.22	0.61	-56.76
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004979556	0	37	0.0	-84.99	323.37	-3.32	-88.31
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004979557	0	38	0.0	-64.53	307.32	0.04	-64.49
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004979558	0	36	0.0	-63.50	297.96	-1.18	-64.68
CCN(CC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004979560	0	38	0.0	-43.94	305.56	-0.87	-44.81
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004979561	0	39	0.0	-45.84	311.97	-1.53	-47.37
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004979563	0	38	0.0	-44.78	314.26	-0.45	-45.23
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004979564	0	41	0.0	-65.71	329.75	0.78	-64.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004979565	0	39	0.0	-81.47	326.91	1.58	-79.89
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979567	1	41	0.0	-45.54	338.63	0.10	-45.44
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004979568	0	36	0.0	-63.50	297.96	-1.18	-64.68
CCN(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004979569	0	43	0.0	-40.65	330.47	-0.14	-40.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004979570	0	41	0.0	-53.47	319.53	0.47	-53.00
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004979571	0	38	0.0	-45.75	310.72	-0.66	-46.41
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004979572	0	37	0.0	-56.39	303.94	-0.23	-56.62
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979574	0	37	0.0	-41.14	299.50	-0.14	-41.28
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004979576	0	41	0.0	-48.06	318.65	0.80	-47.26
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004979577	0	37	0.0	-62.49	298.49	-1.48	-63.97
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004979579	0	38	0.0	-44.12	315.33	0.41	-43.71
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004979580	0	41	0.0	-68.35	316.70	0.74	-67.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004979581	0	41	0.0	-41.00	327.19	0.80	-40.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004979582	0	41	0.0	-55.15	316.91	0.54	-54.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004979583	0	37	0.0	-68.46	319.15	-1.55	-70.01
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004979584	0	40	0.0	-66.19	329.55	0.67	-65.52
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004979585	0	41	0.0	-84.95	341.53	1.02	-83.93
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004979589	0	43	0.0	-45.23	343.39	0.06	-45.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004979590	0	41	0.0	-55.96	322.60	-0.47	-56.43
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004979591	0	42	0.0	-61.53	322.19	0.85	-60.68
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004979592	0	43	0.0	-40.69	330.47	-0.13	-40.82
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004979593	0	44	0.0	-39.49	347.53	1.36	-38.13
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004979594	1	33	0.0	-40.94	288.76	-0.76	-41.70
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004979595	0	38	0.0	-43.90	302.82	0.06	-43.84
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250004979596	1	35	0.0	-38.72	298.19	-5.85	-44.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004979597	0	41	0.0	-51.24	326.58	-0.26	-51.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004979598	0	44	0.0	-50.03	335.26	0.42	-49.61
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004979600	0	39	0.0	-45.63	317.54	-2.60	-48.23
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979601	0	43	0.0	-42.03	335.08	0.02	-42.01
CCN(CC)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004979602	0	44	0.0	-57.94	346.06	1.69	-56.25
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004979603	0	41	0.0	-88.82	345.33	1.09	-87.73
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004979604	0	40	0.0	-54.80	338.28	-1.20	-56.00
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(=O)OC	REAL250004979605	1	37	0.0	-37.98	315.98	-1.97	-39.95
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004979606	0	44	0.0	-63.65	345.69	0.52	-63.13
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004979607	0	36	0.0	-40.30	289.30	-3.58	-43.88
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004979608	1	37	0.0	-44.20	294.30	-1.34	-45.54
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004979609	0	38	0.0	-41.06	314.86	-2.80	-43.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004979610	0	39	0.0	-58.78	314.65	0.75	-58.03
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004979611	0	40	0.0	-44.03	333.57	-1.08	-45.11
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004979612	0	41	0.0	-52.23	320.89	-0.31	-52.54
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004979614	0	41	0.0	-54.44	320.62	0.15	-54.29
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004979615	1	37	0.0	-43.58	314.65	-3.05	-46.63
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004979616	0	44	0.0	-61.23	330.90	0.83	-60.40
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004979617	0	37	0.0	-76.07	318.84	-1.52	-77.59
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)(F)F	REAL250004979618	0	34	0.0	-39.23	298.78	-1.53	-40.76
CCN(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004979619	0	42	0.0	-53.70	330.27	-1.47	-55.17
CCN(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004979620	0	44	0.0	-57.95	346.06	1.69	-56.26
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004979621	0	44	0.0	-51.40	344.45	0.19	-51.21
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004979622	0	40	0.0	-74.19	330.21	-2.25	-76.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004979623	0	39	0.0	-54.61	321.96	-2.51	-57.12
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004979624	0	44	0.0	-59.59	333.69	0.21	-59.38
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004979625	0	44	0.0	-54.04	343.87	0.66	-53.38
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004979626	0	38	0.0	-55.20	319.12	0.03	-55.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004979627	0	39	0.0	-74.82	318.60	-1.52	-76.34
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004979628	0	37	0.0	-67.79	303.48	-1.48	-69.27
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004979629	0	42	0.0	-60.67	331.21	0.84	-59.83
CCN(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004979630	0	41	0.0	-59.67	330.20	0.99	-58.68
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979631	1	40	0.0	-45.06	325.82	-0.46	-45.52
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004979633	0	42	0.0	-69.10	334.92	-2.14	-71.24
CCN(CC)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004979634	0	44	0.0	-57.42	344.87	1.18	-56.24
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004979635	0	42	0.0	-51.80	337.83	-0.77	-52.57
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004979636	0	39	0.0	-50.03	315.84	-4.28	-54.31
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004979637	0	44	0.0	-38.97	340.19	1.36	-37.61
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250004979638	0	38	0.0	-45.05	310.14	-0.45	-45.50
CCN(CC)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004979639	1	37	0.0	-45.57	304.31	-2.17	-47.74
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004979640	0	38	0.0	-67.33	307.55	-0.99	-68.32
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CN1C=NC=N1	REAL250004979641	1	37	0.0	-37.87	316.54	0.03	-37.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004979642	0	36	0.0	-64.90	297.21	0.05	-64.85
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004979643	0	35	0.0	-46.83	291.87	-5.17	-52.00
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004979644	0	42	0.0	-81.39	328.46	-0.03	-81.42
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004979645	0	35	0.0	-46.83	291.87	-5.17	-52.00
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004979646	0	38	0.0	-57.77	305.91	-0.03	-57.80
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004979647	0	35	0.0	-46.32	308.80	-0.69	-47.01
CCN(CC)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004979648	0	39	0.0	-68.87	323.36	-0.24	-69.11
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004979649	0	42	0.0	-60.53	336.18	1.27	-59.26
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004979650	0	42	0.0	-43.21	322.13	0.92	-42.29
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004979651	0	42	0.0	-59.04	330.58	-0.06	-59.10
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004979652	1	35	0.0	-52.70	303.16	-1.68	-54.38
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004979653	0	42	0.0	-40.08	329.89	1.22	-38.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004979654	0	41	0.0	-60.95	326.62	0.58	-60.37
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004979655	0	44	0.0	-71.98	337.71	0.56	-71.42
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004979656	0	42	0.0	-39.38	339.38	1.54	-37.84
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004979658	0	38	0.0	-51.70	318.31	-0.45	-52.15
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004979659	0	39	0.0	-48.09	321.61	-2.54	-50.63
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004979660	0	42	0.0	-46.97	335.34	-1.79	-48.76
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004979661	0	41	0.0	-43.39	316.05	0.81	-42.58
CCN(CC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004979662	0	39	0.0	-40.10	320.93	-0.40	-40.50
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004979663	0	41	0.0	-60.95	326.60	0.58	-60.37
CCN(CC)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004979664	0	35	0.0	-74.17	309.34	-1.41	-75.58
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004979665	0	38	0.0	-41.17	307.71	-0.18	-41.35
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004979666	0	38	0.0	-41.20	308.21	-0.19	-41.39
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004979667	0	38	0.0	-40.80	313.36	0.34	-40.46
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(CC)CC)C[NH2+]C1	REAL250004979668	0	39	0.0	-59.83	320.55	-0.01	-59.84
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004979669	0	44	0.0	-60.65	341.48	0.99	-59.66
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004979670	0	41	0.0	-43.04	320.68	0.85	-42.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004979671	0	35	0.0	-50.12	301.53	-1.74	-51.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004979672	0	41	0.0	-39.90	327.19	0.77	-39.13
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004979673	0	37	0.0	-52.18	319.04	-1.79	-53.97
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004979674	0	40	0.0	-47.66	312.37	-0.83	-48.49
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004979675	0	42	0.0	-41.11	334.85	1.16	-39.95
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004979676	0	38	0.0	-53.27	311.68	0.07	-53.20
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004979677	0	41	0.0	-45.42	319.66	0.59	-44.83
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004979678	0	38	0.0	-48.99	319.99	-0.64	-49.63
CCN(CC)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004979679	0	38	0.0	-67.56	314.79	-2.81	-70.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004979680	0	39	0.0	-43.44	315.78	0.83	-42.61
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004979681	0	44	0.0	-81.10	344.73	0.42	-80.68
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004979682	0	44	0.0	-49.79	321.37	0.49	-49.30
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004979683	0	42	0.0	-45.86	322.97	1.08	-44.78
CCN(CC)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004979685	0	39	0.0	-67.95	323.19	-0.27	-68.22
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004979686	0	38	0.0	-66.62	315.24	-0.79	-67.41
CCN(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004979687	0	41	0.0	-72.37	334.11	-0.02	-72.39
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004979688	0	38	0.0	-69.66	311.95	-0.87	-70.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004979689	0	38	0.0	-53.15	307.13	-1.05	-54.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004979691	0	42	0.0	-60.81	344.01	0.38	-60.43
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004979692	0	41	0.0	-37.87	326.89	0.95	-36.92
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004979693	0	42	0.0	-42.18	320.97	0.68	-41.50
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004979694	0	42	0.0	-69.22	326.54	1.68	-67.54
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250004979695	1	42	0.0	-49.36	334.05	-1.33	-50.69
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004979696	0	42	0.0	-63.14	330.64	0.89	-62.25
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979697	0	40	0.0	-63.98	317.95	-0.66	-64.64
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004979698	0	38	0.0	-63.75	313.21	-0.55	-64.30
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979699	0	37	0.0	-53.66	303.46	-0.27	-53.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004979700	0	42	0.0	-49.71	329.45	0.22	-49.49
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004979701	0	41	0.0	-77.22	346.20	0.89	-76.33
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004979702	0	41	0.0	-68.26	326.50	-0.35	-68.61
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)OC	REAL250004979703	1	38	0.0	-45.48	313.24	-2.83	-48.31
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004979704	0	41	0.0	-65.73	326.35	0.48	-65.25
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004979705	0	41	0.0	-41.91	328.19	0.44	-41.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004979706	0	41	0.0	-40.97	328.29	0.53	-40.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004979707	0	39	0.0	-49.17	316.04	-2.23	-51.40
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004979708	0	36	0.0	-49.57	298.77	-1.00	-50.57
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004979709	0	34	0.0	-66.51	292.78	-1.96	-68.47
CCN(CC)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004979710	0	43	0.0	-69.04	331.56	0.02	-69.02
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004979711	0	44	0.0	-58.23	338.05	1.30	-56.93
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004979712	0	41	0.0	-46.16	325.80	0.05	-46.11
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004979713	0	44	0.0	-45.98	350.99	0.42	-45.56
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004979715	0	41	0.0	-48.77	324.41	0.47	-48.30
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004979717	0	42	0.0	-44.08	329.65	1.29	-42.79
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004979718	0	41	0.0	-66.87	326.82	-0.49	-67.36
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004979719	0	44	0.0	-47.21	358.63	-1.21	-48.42
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004979721	0	41	0.0	-40.94	328.29	0.52	-40.42
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004979722	0	39	0.0	-68.65	320.17	-2.59	-71.24
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979723	0	38	0.0	-52.67	321.03	0.49	-52.18
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004979724	0	41	0.0	-66.18	323.55	0.72	-65.46
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004979725	0	43	0.0	-42.49	332.62	-0.02	-42.51
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004979727	1	38	0.0	-43.46	317.80	0.31	-43.15
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004979728	0	41	0.0	-68.31	326.51	-0.34	-68.65
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004979729	0	42	0.0	-76.49	337.74	-2.02	-78.51
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004979731	0	41	0.0	-62.58	327.68	0.77	-61.81
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004979732	0	44	0.0	-77.08	336.65	0.12	-76.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004979734	0	37	0.0	-82.89	319.75	-1.62	-84.51
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004979735	1	34	0.0	-82.91	301.25	-2.38	-85.29
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004979736	0	38	0.0	-61.05	303.89	-1.26	-62.31
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004979737	0	44	0.0	-53.54	342.34	0.56	-52.98
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004979738	0	42	0.0	-59.39	328.89	1.36	-58.03
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004979739	0	42	0.0	-71.07	332.49	-0.79	-71.86
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004979740	0	42	0.0	-43.23	318.41	0.34	-42.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004979741	0	42	0.0	-42.89	327.26	1.76	-41.13
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)SC	REAL250004979742	0	38	0.0	-38.77	319.81	-0.97	-39.74
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004979743	0	36	0.0	-67.87	303.41	-0.88	-68.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004979744	1	39	0.0	-55.26	321.70	-0.09	-55.35
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004979746	0	42	0.0	-63.19	338.25	-1.02	-64.21
CCN(CC)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004979747	0	42	0.0	-72.10	339.30	-1.85	-73.95
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004979748	0	43	0.0	-42.35	339.06	0.15	-42.20
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004979749	0	39	0.0	-48.10	312.23	-0.63	-48.73
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004979750	0	35	0.0	-68.77	305.50	-3.50	-72.27
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004979750	1	35	0.0	-85.28	305.40	-3.49	-88.77
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004979751	0	41	0.0	-38.32	323.85	1.02	-37.30
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004979752	0	42	0.0	-68.46	329.69	0.86	-67.60
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC	REAL250004979753	1	35	0.0	-39.76	297.27	-3.69	-43.45
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004979754	0	40	0.0	-40.79	314.16	-0.51	-41.30
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004979755	0	40	0.0	-40.73	314.56	-0.52	-41.25
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004979756	0	41	0.0	-38.27	323.84	1.02	-37.25
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004979757	0	39	0.0	-46.43	319.33	0.13	-46.30
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004979759	0	43	0.0	-43.70	338.94	0.00	-43.70
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004979760	0	41	0.0	-66.22	323.55	0.73	-65.49
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004979762	0	39	0.0	-66.08	316.40	0.53	-65.55
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004979763	0	42	0.0	-57.09	336.76	0.87	-56.22
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004979764	0	44	0.0	-43.41	331.73	1.84	-41.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004979765	0	42	0.0	-45.34	333.87	1.66	-43.68
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004979766	0	39	0.0	-44.93	306.84	-2.57	-47.50
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979767	0	37	0.0	-42.17	300.41	-1.13	-43.30
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979768	0	37	0.0	-42.24	300.41	-1.13	-43.37
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004979769	0	38	0.0	-59.27	306.65	-0.93	-60.20
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004979770	0	44	0.0	-68.18	338.38	0.77	-67.41
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004979771	0	42	0.0	-46.62	332.08	0.70	-45.92
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004979772	0	39	0.0	-44.10	309.53	0.56	-43.54
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004979773	0	37	0.0	-74.40	309.38	-3.18	-77.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004979776	0	42	0.0	-69.96	335.94	1.09	-68.87
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004979777	1	34	0.0	-77.65	310.51	-2.58	-80.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004979778	0	38	0.0	-68.90	323.29	-1.64	-70.54
CCN(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004979779	0	46	0.0	-52.10	350.17	0.84	-51.26
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CNC=N1	REAL250004979781	1	38	0.0	-43.19	323.49	-1.54	-44.73
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CN=CN1	REAL250004979781	1	38	0.0	-43.11	321.59	-1.57	-44.68
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979782	1	37	0.0	-45.06	304.32	-1.24	-46.30
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004979783	0	41	0.0	-54.89	321.93	0.37	-54.52
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004979784	0	37	0.0	-67.80	304.41	-1.34	-69.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004979785	0	37	0.0	-85.96	322.76	-1.62	-87.58
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004979786	0	38	0.0	-47.60	308.13	-0.55	-48.15
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004979787	0	39	0.0	-57.84	313.86	-0.67	-58.51
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004979788	0	39	0.0	-71.48	313.09	0.38	-71.10
CCN(CC)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004979789	0	39	0.0	-68.86	319.24	-2.59	-71.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004979790	0	42	0.0	-60.12	332.00	-1.99	-62.11
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004979791	0	42	0.0	-61.26	322.96	0.07	-61.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004979792	0	39	0.0	-69.14	312.04	0.70	-68.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004979793	0	42	0.0	-56.43	331.41	0.89	-55.54
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004979794	0	38	0.0	-67.58	309.74	-1.08	-68.66
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004979795	0	39	0.0	-69.13	320.16	-0.13	-69.26
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004979796	0	40	0.0	-45.95	317.63	-1.62	-47.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004979797	0	42	0.0	-63.97	332.97	0.13	-63.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004979798	1	36	0.0	-70.20	309.76	-0.40	-70.60
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004979799	0	42	0.0	-67.91	335.17	0.28	-67.63
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004979800	0	41	0.0	-54.56	323.12	0.33	-54.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004979801	0	42	0.0	-59.01	334.40	0.02	-58.99
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004979802	0	41	0.0	-65.90	327.93	-0.44	-66.34
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004979803	0	39	0.0	-52.91	310.91	0.36	-52.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004979804	0	42	0.0	-70.65	322.63	1.10	-69.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004979805	0	39	0.0	-55.93	317.72	0.40	-55.53
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004979806	0	44	0.0	-55.08	344.60	0.97	-54.11
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004979807	0	38	0.0	-75.48	314.52	-0.82	-76.30
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004979808	0	38	0.0	-69.23	317.94	-0.79	-70.02
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004979809	0	36	0.0	-75.99	302.18	-0.85	-76.84
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004979810	0	42	0.0	-52.55	327.92	0.10	-52.45
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004979811	0	42	0.0	-46.80	331.85	-1.60	-48.40
CCN(CC)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004979812	0	36	0.0	-58.35	297.39	-0.15	-58.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250004979813	0	35	0.0	-56.95	298.61	-1.31	-58.26
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004979815	0	39	0.0	-41.27	309.61	0.50	-40.77
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004979816	0	42	0.0	-43.47	339.04	-0.81	-44.28
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N(CC)CC)C1	REAL250004979817	0	42	0.0	-41.47	342.41	-0.64	-42.11
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004979818	0	42	0.0	-48.83	329.57	0.70	-48.13
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004979819	0	38	0.0	-81.19	328.38	-1.82	-83.01
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004979820	0	38	0.0	-57.57	308.37	-0.07	-57.64
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979821	1	40	0.0	-44.53	316.47	-1.17	-45.70
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979822	1	40	0.0	-44.65	316.79	-1.16	-45.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004979823	0	39	0.0	-72.57	313.44	-0.69	-73.26
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCCC1	REAL250004979824	0	41	0.0	-48.21	315.82	0.41	-47.80
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004979825	0	39	0.0	-47.63	306.18	0.10	-47.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004979827	0	36	0.0	-48.34	292.48	-0.75	-49.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004979828	0	39	0.0	-46.47	306.65	-0.10	-46.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004979829	0	42	0.0	-66.57	324.41	0.79	-65.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004979830	0	39	0.0	-40.48	317.63	0.38	-40.10
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004979831	0	38	0.0	-56.83	298.12	-0.63	-57.46
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979832	0	43	0.0	-50.31	325.16	-1.04	-51.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004979833	0	44	0.0	-42.07	325.79	-0.27	-42.34
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004979835	0	41	0.0	-56.78	341.67	-0.37	-57.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004979836	0	37	0.0	-42.94	289.75	-1.72	-44.66
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004979837	0	36	0.0	-79.04	296.29	-1.36	-80.40
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004979839	0	38	0.0	-45.98	303.96	-0.94	-46.92
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)[NH3+]	REAL250004979840	0	43	0.0	-48.05	321.10	-0.11	-48.16
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979841	0	46	0.0	-42.03	334.46	-0.08	-42.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004979842	0	41	0.0	-68.29	317.79	-0.76	-69.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004979843	0	42	0.0	-51.59	326.99	0.93	-50.66
CCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC[NH2+]1	REAL250004979844	0	41	0.0	-45.54	316.48	0.88	-44.66
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004979845	0	38	0.0	-60.14	307.17	-0.23	-60.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004979846	0	35	0.0	-77.26	302.05	-2.05	-79.31
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979848	0	38	0.0	-69.46	306.66	-2.35	-71.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004979849	0	39	0.0	-83.10	318.01	-0.67	-83.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004979850	0	42	0.0	-48.43	330.19	0.02	-48.41
CC(C)N(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004979851	0	40	0.0	-81.61	328.84	1.01	-80.60
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979852	0	46	0.0	-48.02	342.24	0.01	-48.01
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979853	0	41	0.0	-56.84	322.10	0.26	-56.58
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004979854	0	38	0.0	-53.38	306.19	-0.42	-53.80
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004979856	0	38	0.0	-39.61	297.10	-1.13	-40.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004979857	0	41	0.0	-47.30	310.63	-0.71	-48.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004979858	0	41	0.0	-58.23	314.15	-0.92	-59.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004979859	0	44	0.0	-46.32	327.69	-0.23	-46.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004979860	0	41	0.0	-69.35	322.36	-0.68	-70.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004979861	0	40	0.0	-37.11	310.06	0.68	-36.43
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004979862	0	42	0.0	-39.83	334.96	1.20	-38.63
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004979863	0	42	0.0	-42.95	325.36	0.41	-42.54
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004979864	0	42	0.0	-47.16	334.07	-1.35	-48.51
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004979865	0	39	0.0	-63.21	308.74	-1.71	-64.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004979866	0	36	0.0	-43.63	291.82	-0.25	-43.88
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004979867	0	40	0.0	-57.16	315.39	-1.87	-59.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004979868	0	42	0.0	-56.24	319.44	-1.66	-57.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004979869	0	36	0.0	-45.98	288.34	-1.94	-47.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004979870	0	38	0.0	-46.63	313.89	-1.92	-48.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004979871	0	41	0.0	-53.33	334.90	1.07	-52.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004979872	0	42	0.0	-58.96	332.90	0.83	-58.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004979873	1	34	0.0	-57.01	292.65	-5.57	-62.58
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004979874	0	35	0.0	-59.28	296.81	-1.62	-60.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004979875	0	42	0.0	-57.94	322.60	0.53	-57.41
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979876	0	42	0.0	-59.85	336.92	0.76	-59.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004979877	0	41	0.0	-54.16	322.37	0.16	-54.00
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004979878	0	39	0.0	-46.91	307.75	0.36	-46.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004979880	0	38	0.0	-86.51	317.98	-0.08	-86.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004979881	0	38	0.0	-60.78	300.76	-0.44	-61.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250004979882	0	41	0.0	-41.34	337.17	0.57	-40.77
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979883	1	37	0.0	-45.50	292.62	-1.82	-47.32
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979884	1	40	0.0	-46.25	315.50	-0.91	-47.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004979885	0	37	0.0	-71.44	302.80	-1.63	-73.07
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250004979886	1	35	0.0	-38.81	293.17	-6.27	-45.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250004979888	1	38	0.0	-43.67	315.96	-0.20	-43.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004979889	0	43	0.0	-75.39	344.97	-0.03	-75.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250004979890	0	40	0.0	-45.69	308.39	-1.02	-46.71
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004979891	0	38	0.0	-51.18	300.88	-1.32	-52.50
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004979892	0	41	0.0	-41.19	332.74	0.74	-40.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004979893	0	38	0.0	-77.06	318.81	-0.13	-77.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004979894	0	40	0.0	-73.14	324.29	-0.85	-73.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004979898	0	41	0.0	-63.86	318.55	0.32	-63.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004979900	0	38	0.0	-47.80	303.79	-0.87	-48.67
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979901	1	40	0.0	-47.38	314.76	-1.07	-48.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004979902	0	42	0.0	-66.22	327.72	0.96	-65.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004979903	0	35	0.0	-65.90	296.39	-5.31	-71.21
CC(C)N(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004979904	0	40	0.0	-63.30	313.47	-2.49	-65.79
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004979905	0	38	0.0	-41.70	313.34	0.52	-41.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004979906	0	41	0.0	-60.15	314.16	-0.89	-61.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004979907	0	38	0.0	-52.28	313.21	0.23	-52.05
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979909	0	37	0.0	-39.75	298.84	-0.52	-40.27
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979910	0	40	0.0	-52.36	320.39	0.05	-52.31
COC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC[NH2+]CC1	REAL250004979911	0	42	0.0	-53.09	319.78	-1.60	-54.69
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979912	1	37	0.0	-45.05	293.93	-1.50	-46.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250004979913	1	38	0.0	-43.72	315.98	-0.21	-43.93
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979915	1	37	0.0	-45.03	293.93	-1.50	-46.53
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979916	1	40	0.0	-45.18	311.93	-0.86	-46.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004979917	0	38	0.0	-39.81	302.41	-0.10	-39.91
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004979918	0	44	0.0	-68.19	340.82	0.99	-67.20
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250004979919	0	41	0.0	-41.21	336.34	0.60	-40.61
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004979920	0	44	0.0	-70.79	340.15	1.05	-69.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004979921	0	42	0.0	-69.83	335.11	0.05	-69.78
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979922	1	37	0.0	-45.16	299.31	-1.66	-46.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004979923	1	33	0.0	-41.05	283.75	-1.19	-42.24
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979924	1	40	0.0	-45.14	320.81	-0.88	-46.02
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250004979925	1	38	0.0	-43.64	315.97	-0.20	-43.84
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004979926	0	41	0.0	-50.88	318.48	0.30	-50.58
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004979927	0	41	0.0	-59.26	334.00	0.34	-58.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004979928	0	41	0.0	-54.74	314.60	-0.02	-54.76
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004979929	0	41	0.0	-44.80	314.59	0.21	-44.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004979931	0	41	0.0	-77.25	321.49	-0.76	-78.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004979932	0	41	0.0	-60.19	314.14	-0.89	-61.08
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979933	0	40	0.0	-42.01	311.23	-1.00	-43.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004979936	0	38	0.0	-46.32	300.89	-0.25	-46.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004979937	0	39	0.0	-40.53	309.09	-1.77	-42.30
CC(C)N(C)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004979939	0	35	0.0	-62.08	292.78	-2.70	-64.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004979940	1	34	0.0	-80.43	305.06	-3.26	-83.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004979941	0	40	0.0	-62.92	315.66	-1.24	-64.16
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979943	0	37	0.0	-64.75	299.27	-1.69	-66.44
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC[NH2+]1	REAL250004979945	0	42	0.0	-44.32	330.72	1.36	-42.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004979947	0	37	0.0	-40.84	292.22	-1.72	-42.56
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004979949	0	35	0.0	-79.83	301.74	-2.04	-81.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004979950	0	39	0.0	-44.64	305.93	-0.14	-44.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004979951	0	40	0.0	-61.05	313.85	-2.84	-63.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004979952	0	42	0.0	-42.53	337.75	-0.69	-43.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004979953	0	38	0.0	-41.35	302.70	-0.60	-41.95
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250004979958	0	34	0.0	-43.28	288.60	-2.06	-45.34
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004979959	0	38	0.0	-70.73	309.96	-0.32	-71.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004979960	0	42	0.0	-46.05	333.99	1.27	-44.78
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979963	0	46	0.0	-42.61	325.53	1.58	-41.03
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979964	0	40	0.0	-41.05	320.95	0.41	-40.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC1	REAL250004979965	0	38	0.0	-47.74	298.60	-0.12	-47.86
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979966	0	37	0.0	-40.46	298.55	-0.53	-40.99
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979967	0	40	0.0	-40.16	320.05	0.22	-39.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004979968	0	38	0.0	-38.37	308.53	0.18	-38.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004979970	0	39	0.0	-69.35	312.01	-1.04	-70.39
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004979971	0	41	0.0	-57.56	317.24	0.18	-57.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004979972	0	37	0.0	-85.14	318.36	-3.75	-88.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004979973	0	38	0.0	-64.52	301.52	-0.34	-64.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004979974	0	36	0.0	-63.36	292.13	-1.57	-64.93
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004979975	0	38	0.0	-43.95	299.72	-1.26	-45.21
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004979976	0	39	0.0	-46.09	306.13	-1.92	-48.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004979977	0	38	0.0	-44.89	309.25	-0.88	-45.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004979978	0	41	0.0	-65.77	324.74	0.35	-65.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004979979	0	39	0.0	-81.65	321.90	1.16	-80.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004979981	0	38	0.0	-45.84	305.71	-1.08	-46.92
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979982	0	37	0.0	-56.52	298.93	-0.65	-57.17
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979984	0	37	0.0	-41.12	294.11	-0.58	-41.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004979985	0	41	0.0	-48.19	313.64	0.38	-47.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004979987	0	38	0.0	-44.36	310.32	-0.02	-44.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004979988	0	41	0.0	-55.88	310.92	0.15	-55.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004979989	0	37	0.0	-68.57	314.14	-1.97	-70.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004979990	0	41	0.0	-85.03	335.67	0.65	-84.38
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979992	1	43	0.0	-45.38	338.37	-0.37	-45.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004979993	0	41	0.0	-55.86	317.59	-0.89	-56.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004979994	1	33	0.0	-39.22	281.83	-1.17	-40.39
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004979995	0	38	0.0	-44.06	297.81	-0.36	-44.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250004979996	1	35	0.0	-38.84	293.18	-6.27	-45.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004979997	1	41	0.0	-51.37	321.53	-0.68	-52.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004979998	0	44	0.0	-49.95	329.42	0.03	-49.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004980000	0	39	0.0	-52.15	305.82	-2.82	-54.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004980001	0	36	0.0	-39.62	288.15	-3.73	-43.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004980002	0	41	0.0	-52.22	315.88	-0.74	-52.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004980004	0	41	0.0	-59.37	317.26	-0.25	-59.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004980005	1	37	0.0	-43.65	309.64	-3.49	-47.14
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004980006	0	44	0.0	-51.39	339.44	-0.23	-51.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004980007	0	40	0.0	-74.25	325.20	-2.67	-76.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004980009	0	44	0.0	-59.86	328.70	-0.22	-60.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC(OC)C1	REAL250004980010	0	42	0.0	-51.67	331.99	-1.15	-52.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004980011	0	39	0.0	-49.95	310.01	-4.67	-54.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004980012	0	44	0.0	-39.02	335.18	0.94	-38.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250004980013	0	38	0.0	-45.05	304.31	-0.84	-45.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004980014	1	37	0.0	-45.47	298.47	-2.55	-48.02
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004980015	0	35	0.0	-46.55	303.79	-1.12	-47.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004980016	0	42	0.0	-43.30	316.29	0.54	-42.76
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004980017	1	35	0.0	-52.89	298.15	-2.10	-54.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004980018	0	42	0.0	-40.28	323.92	0.81	-39.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004980019	0	38	0.0	-51.91	313.30	-0.88	-52.79
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004980021	0	35	0.0	-50.31	296.52	-2.16	-52.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004980022	0	41	0.0	-45.60	314.67	0.18	-45.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004980023	0	37	0.0	-52.25	314.03	-2.21	-54.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004980024	0	40	0.0	-47.79	307.49	-1.24	-49.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004980025	0	42	0.0	-41.24	329.87	0.73	-40.51
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004980026	0	38	0.0	-45.00	306.35	-0.60	-45.60
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004980027	0	41	0.0	-45.44	313.82	0.21	-45.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004980028	0	38	0.0	-48.88	314.16	-1.02	-49.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004980029	0	39	0.0	-43.54	310.77	0.41	-43.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004980030	0	44	0.0	-49.96	316.35	0.06	-49.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004980031	0	42	0.0	-43.89	320.75	0.52	-43.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004980032	0	38	0.0	-53.22	301.30	-1.44	-54.66
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004980033	0	42	0.0	-60.91	339.02	-0.05	-60.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004980034	0	41	0.0	-37.94	321.87	0.54	-37.40
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1[NH3+]	REAL250004980035	0	42	0.0	-43.17	318.09	0.20	-42.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004980036	0	42	0.0	-69.21	321.52	1.25	-67.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250004980037	1	42	0.0	-49.44	328.21	-1.71	-51.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004980038	0	42	0.0	-49.56	323.61	-0.17	-49.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004980039	0	41	0.0	-41.97	322.32	0.06	-41.91
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004980040	0	41	0.0	-41.08	323.29	0.11	-40.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004980041	0	39	0.0	-48.90	310.21	-2.61	-51.51
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004980042	0	36	0.0	-49.41	292.93	-1.38	-50.79
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980043	0	43	0.0	-69.39	329.62	-0.30	-69.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004980044	0	44	0.0	-58.37	333.04	0.88	-57.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004980045	0	41	0.0	-46.36	320.78	-0.37	-46.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004980047	0	41	0.0	-57.55	317.91	0.33	-57.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004980049	0	42	0.0	-44.68	325.94	0.60	-44.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004980050	0	41	0.0	-66.95	321.00	-0.86	-67.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004980051	0	41	0.0	-41.89	322.36	0.08	-41.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004980052	1	38	0.0	-43.62	312.79	-0.11	-43.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004980053	0	38	0.0	-61.63	303.99	-1.46	-63.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004980054	0	44	0.0	-53.34	336.51	0.18	-53.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004980055	0	42	0.0	-59.19	323.06	0.98	-58.21
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004980056	0	42	0.0	-42.99	327.68	1.53	-41.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004980058	0	36	0.0	-67.82	297.62	-1.27	-69.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004980059	1	39	0.0	-55.50	316.69	-0.52	-56.02
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004980060	0	42	0.0	-47.93	327.08	-1.46	-49.39
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980061	0	43	0.0	-42.41	333.23	-0.23	-42.64
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980063	0	40	0.0	-42.02	311.23	-1.00	-43.02
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980064	0	40	0.0	-40.80	308.73	-0.91	-41.71
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004980065	0	41	0.0	-38.41	318.00	0.63	-37.78
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980066	0	43	0.0	-43.86	333.93	-0.43	-44.29
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004980067	0	41	0.0	-66.20	317.71	0.34	-65.86
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980068	0	37	0.0	-42.19	294.58	-1.51	-43.70
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980069	0	37	0.0	-42.39	295.40	-1.55	-43.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004980070	1	34	0.0	-77.69	305.50	-3.01	-80.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004980071	0	38	0.0	-68.93	318.28	-2.06	-70.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004980072	0	46	0.0	-52.03	345.16	0.41	-51.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004980074	0	41	0.0	-55.13	316.09	0.00	-55.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004980075	0	39	0.0	-57.61	307.92	-1.06	-58.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004980076	0	39	0.0	-68.01	307.08	-0.02	-68.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004980077	0	39	0.0	-68.94	314.23	-3.01	-71.95
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004980078	0	42	0.0	-60.39	326.17	-2.38	-62.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004980079	0	42	0.0	-60.87	321.83	-0.11	-60.98
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004980080	0	39	0.0	-69.23	306.20	0.31	-68.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004980081	0	42	0.0	-56.99	323.94	0.50	-56.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004980082	0	38	0.0	-66.38	305.35	-1.47	-67.85
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004980083	0	39	0.0	-69.18	314.33	-0.52	-69.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004980084	0	41	0.0	-54.63	318.11	-0.09	-54.72
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004980085	0	42	0.0	-59.05	329.39	-0.40	-59.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004980086	0	42	0.0	-47.08	326.84	-2.03	-49.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250004980087	0	35	0.0	-56.83	292.78	-1.70	-58.53
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=C(C=CS2)C1	REAL250004980090	0	33	0.0	-43.27	291.80	-0.02	-43.29
C[NH2+]CC(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004980094	0	39	0.0	-45.76	312.56	1.89	-43.87
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004980095	0	39	0.0	-47.09	307.87	0.99	-46.10
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004980096	0	39	0.0	-47.55	308.26	0.92	-46.63
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980097	0	39	0.0	-66.31	322.93	0.30	-66.01
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980099	1	39	0.0	-44.82	319.45	0.29	-44.53
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980101	0	36	0.0	-43.14	301.62	0.83	-42.31
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980103	0	39	0.0	-55.64	323.17	1.38	-54.26
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980104	0	39	0.0	-43.70	318.58	0.36	-43.34
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980106	0	39	0.0	-42.11	318.50	1.34	-40.77
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980108	0	39	0.0	-41.63	323.30	1.69	-39.94
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980109	0	39	0.0	-42.13	318.50	1.34	-40.79
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980110	0	39	0.0	-61.67	318.82	0.19	-61.48
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980111	0	39	0.0	-43.73	318.58	0.36	-43.37
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980112	0	39	0.0	-43.24	318.58	0.36	-42.88
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980113	1	39	0.0	-44.53	319.44	0.29	-44.24
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980114	0	39	0.0	-42.09	318.50	1.34	-40.75
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980117	0	37	0.0	-63.27	311.77	0.26	-63.01
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980118	1	43	0.0	-46.96	338.52	-0.24	-47.20
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980119	1	43	0.0	-48.38	337.53	0.04	-48.34
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980120	0	43	0.0	-44.41	338.96	0.11	-44.30
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980121	0	41	0.0	-43.07	324.47	0.69	-42.38
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980122	0	43	0.0	-44.86	338.96	0.11	-44.75
O=C([N-]S(=O)(=O)CC1CCCCO1)C12CC(C1)C[NH2+]2	REAL250004980123	0	39	0.0	-52.20	314.03	0.43	-51.77
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980124	1	41	0.0	-48.56	333.73	0.02	-48.54
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980125	0	41	0.0	-56.78	323.47	0.64	-56.14
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980126	0	40	0.0	-71.40	316.58	-0.68	-72.08
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004980127	0	38	0.0	-51.26	311.50	-1.01	-52.27
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980128	0	40	0.0	-44.01	311.59	-0.64	-44.65
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980129	0	39	0.0	-83.19	319.17	-0.44	-83.63
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980130	0	41	0.0	-48.61	325.69	0.21	-48.40
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980131	0	41	0.0	-63.34	329.23	0.70	-62.64
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980132	0	41	0.0	-73.04	328.88	-1.28	-74.32
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004980133	0	41	0.0	-63.94	330.52	-0.21	-64.15
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980134	0	41	0.0	-74.15	329.39	-0.29	-74.44
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980135	0	41	0.0	-41.56	319.54	-0.06	-41.62
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980136	0	38	0.0	-59.95	308.25	-0.90	-60.85
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004980137	0	39	0.0	-47.17	309.67	0.52	-46.65
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980138	0	39	0.0	-50.81	311.05	-1.14	-51.95
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004980139	0	39	0.0	-44.40	308.09	0.53	-43.87
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCC[NH2+]1	REAL250004980140	0	38	0.0	-44.73	303.55	0.13	-44.60
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC[NH2+]CC1	REAL250004980141	0	41	0.0	-69.29	322.94	0.51	-68.78
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980144	0	37	0.0	-69.47	302.90	-1.30	-70.77
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCC[NH2+]C1	REAL250004980145	0	41	0.0	-64.82	322.37	0.70	-64.12
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980146	1	34	0.0	-48.53	280.58	-2.04	-50.57
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980147	1	40	0.0	-47.76	314.62	-0.69	-48.45
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980148	1	43	0.0	-47.15	338.35	-0.04	-47.19
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980149	0	40	0.0	-75.11	324.40	-0.50	-75.61
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980151	1	37	0.0	-46.97	299.86	-1.49	-48.46
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980154	0	34	0.0	-45.87	281.59	-0.77	-46.64
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCCC1	REAL250004980156	1	41	0.0	-54.23	322.51	-0.17	-54.40
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980157	0	43	0.0	-77.07	345.90	0.28	-76.79
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980159	0	37	0.0	-58.75	303.14	-0.21	-58.96
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004980160	0	39	0.0	-45.67	313.88	0.77	-44.90
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980161	1	41	0.0	-52.39	324.43	0.07	-52.32
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980162	0	37	0.0	-45.73	298.55	-1.27	-47.00
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980163	1	43	0.0	-51.43	336.36	0.07	-51.36
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC[NH2+]C1	REAL250004980164	0	38	0.0	-57.94	304.06	-0.25	-58.19
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980165	0	38	0.0	-69.11	318.81	-4.23	-73.34
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980166	0	41	0.0	-44.25	335.40	1.45	-42.80
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980167	0	41	0.0	-55.18	335.27	1.16	-54.02
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980168	0	40	0.0	-42.50	320.44	0.59	-41.91
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980169	0	43	0.0	-55.40	342.00	1.17	-54.23
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980170	0	38	0.0	-42.37	313.71	0.60	-41.77
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980171	1	34	0.0	-48.45	281.05	-2.24	-50.69
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1CCCC[NH2+]1	REAL250004980172	0	41	0.0	-43.00	322.47	0.98	-42.02
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980173	0	37	0.0	-44.73	298.93	-0.44	-45.17
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980174	1	40	0.0	-47.99	315.07	-0.88	-48.87
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CCC[NH2+]1	REAL250004980175	0	38	0.0	-44.78	303.58	0.14	-44.64
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CCCC[NH2+]1	REAL250004980176	0	41	0.0	-43.11	322.47	0.98	-42.13
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980177	1	34	0.0	-48.68	281.42	-2.30	-50.98
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980178	1	40	0.0	-47.71	314.68	-0.89	-48.60
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980179	1	43	0.0	-47.34	333.99	0.09	-47.25
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004980180	0	39	0.0	-73.82	316.96	0.55	-73.27
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980181	0	41	0.0	-42.59	324.24	0.75	-41.84
O=C([N-]S(=O)(=O)CC1CCCCO1)C1C[NH2+]CCO1	REAL250004980182	0	39	0.0	-67.87	314.55	-0.59	-68.46
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980183	0	37	0.0	-44.44	303.27	0.08	-44.36
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980184	0	38	0.0	-69.61	307.76	-0.87	-70.48
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980185	1	40	0.0	-47.80	320.91	-0.54	-48.34
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CSC[NH2+]1	REAL250004980186	1	36	0.0	-43.69	305.34	-0.04	-43.73
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980187	1	41	0.0	-50.08	333.09	-2.24	-52.32
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980188	0	37	0.0	-44.81	298.47	-0.24	-45.05
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980189	1	43	0.0	-47.81	342.41	0.24	-47.57
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980190	0	37	0.0	-64.41	298.80	-1.40	-65.81
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC[NH2+]C1	REAL250004980191	0	41	0.0	-58.98	323.02	0.43	-58.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980192	0	37	0.0	-45.14	299.01	-1.46	-46.60
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980193	0	37	0.0	-45.63	299.01	-1.46	-47.09
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980194	0	43	0.0	-44.23	333.66	0.05	-44.18
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004980196	1	38	0.0	-55.35	304.62	-0.77	-56.12
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC[NH2+]1	REAL250004980198	0	41	0.0	-49.62	323.38	0.51	-49.11
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980200	0	38	0.0	-65.37	315.20	-1.74	-67.11
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980201	0	43	0.0	-66.56	337.26	-0.12	-66.68
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980202	0	40	0.0	-68.17	320.87	-0.56	-68.73
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980203	0	40	0.0	-62.73	313.47	-1.01	-63.74
O=C([N-]S(=O)(=O)CC1CCCCO1)C1(F)CC[NH2+]C1	REAL250004980204	0	38	0.0	-59.78	310.41	-0.03	-59.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980205	1	37	0.0	-47.27	299.87	-1.49	-48.76
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980206	0	41	0.0	-43.59	324.76	0.29	-43.30
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980208	0	43	0.0	-72.23	327.85	-0.16	-72.39
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C[NH2+]C1	REAL250004980209	0	38	0.0	-52.59	306.86	-0.38	-52.97
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980210	0	38	0.0	-66.38	314.29	-2.18	-68.56
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980211	0	36	0.0	-46.50	309.02	0.58	-45.92
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980212	0	43	0.0	-43.86	342.56	1.52	-42.34
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004980213	0	41	0.0	-51.61	321.09	0.94	-50.67
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980214	0	40	0.0	-43.16	320.15	0.60	-42.56
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980215	0	43	0.0	-42.83	341.65	1.36	-41.47
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980216	0	41	0.0	-41.13	332.35	1.12	-40.01
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980217	0	41	0.0	-67.92	324.09	0.69	-67.23
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1C[NH2+]CCO1	REAL250004980218	0	39	0.0	-67.35	314.56	-0.59	-67.94
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004980220	0	41	0.0	-46.74	323.82	-0.35	-47.09
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980221	1	41	0.0	-46.46	332.97	0.01	-46.45
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1C[NH2+]CCO1	REAL250004980222	0	39	0.0	-67.15	315.00	-0.79	-67.94
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CCC1	REAL250004980223	1	41	0.0	-48.01	327.75	-0.16	-48.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980224	0	40	0.0	-59.50	320.54	0.47	-59.03
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980225	0	40	0.0	-43.75	315.72	0.51	-43.24
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980226	0	38	0.0	-68.96	308.23	-1.07	-70.03
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980227	0	40	0.0	-65.61	315.08	-0.77	-66.38
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980229	0	43	0.0	-69.91	346.14	1.37	-68.54
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CSC[NH2+]1	REAL250004980230	1	36	0.0	-42.39	306.02	-0.21	-42.60
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980231	0	41	0.0	-45.94	325.09	0.66	-45.28
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980233	0	39	0.0	-41.87	310.60	-2.64	-44.51
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980234	0	41	0.0	-43.69	331.91	-2.33	-46.02
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980235	1	38	0.0	-47.69	310.56	-0.60	-48.29
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980236	0	40	0.0	-71.07	320.08	-0.78	-71.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980237	0	37	0.0	-44.76	298.93	-0.44	-45.20
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004980238	0	38	0.0	-52.78	309.20	0.70	-52.08
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980239	1	43	0.0	-47.67	342.87	0.05	-47.62
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980242	0	41	0.0	-70.19	324.59	-0.48	-70.67
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CC[NH2+]C1	REAL250004980243	0	36	0.0	-69.46	299.08	-0.36	-69.82
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CCC[NH2+]C1	REAL250004980244	0	39	0.0	-68.99	314.25	0.55	-68.44
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980245	1	38	0.0	-47.00	312.66	-0.76	-47.76
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1CCC[NH2+]C1	REAL250004980248	0	41	0.0	-60.86	322.96	0.48	-60.38
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980249	0	38	0.0	-78.04	325.93	-0.72	-78.76
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980250	0	41	0.0	-43.95	328.95	0.09	-43.86
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980251	0	41	0.0	-43.42	328.94	0.09	-43.33
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980252	1	43	0.0	-51.35	329.11	-0.12	-51.47
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980253	0	41	0.0	-70.87	336.15	-1.90	-72.77
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980254	0	41	0.0	-70.60	331.84	-0.09	-70.69
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980255	0	41	0.0	-73.36	328.99	-0.36	-73.72
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004980256	0	41	0.0	-57.26	323.18	-0.29	-57.55
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980257	0	43	0.0	-67.28	339.32	0.25	-67.03
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004980258	0	41	0.0	-67.21	330.26	-0.04	-67.25
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980259	0	40	0.0	-56.35	324.83	0.64	-55.71
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC=CC1	REAL250004980261	1	39	0.0	-53.69	315.36	-0.29	-53.98
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980262	0	37	0.0	-69.66	309.37	-1.25	-70.91
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980263	0	41	0.0	-55.82	337.62	1.19	-54.63
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980265	0	41	0.0	-63.60	324.50	-0.55	-64.15
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCCO3)C[C@@H]12	REAL250004980266	0	39	0.0	-70.72	320.47	-0.35	-71.07
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980270	0	43	0.0	-43.29	331.21	-0.03	-43.32
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980271	0	43	0.0	-42.86	331.61	-0.05	-42.91
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980273	0	40	0.0	-44.24	317.46	-0.65	-44.89
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980274	0	40	0.0	-44.71	317.46	-0.65	-45.36
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980275	0	41	0.0	-57.55	323.93	-0.31	-57.86
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980278	1	40	0.0	-47.74	321.37	-0.73	-48.47
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980279	0	40	0.0	-72.63	325.24	-0.72	-73.35
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980280	0	41	0.0	-48.07	324.29	-0.20	-48.27
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980281	0	35	0.0	-66.44	291.76	-1.33	-67.77
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC([NH3+])C1	REAL250004980282	0	41	0.0	-68.99	326.97	-0.35	-69.34
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCCO3)C[C@H]12	REAL250004980283	0	39	0.0	-79.82	318.77	-0.12	-79.94
O=C([N-]S(=O)(=O)CC1CCCCO1)C1C=CC[NH2+]C1	REAL250004980284	0	39	0.0	-61.42	314.00	0.55	-60.87
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C[NH2+]1	REAL250004980285	0	41	0.0	-61.41	325.39	0.42	-60.99
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004980286	0	46	0.0	-66.31	372.30	1.08	-65.23
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004980287	0	43	0.0	-46.00	350.37	0.26	-45.74
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004980288	0	46	0.0	-44.42	368.82	1.07	-43.35
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250004980290	0	43	0.0	-43.02	350.99	1.62	-41.40
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250004980291	0	44	0.0	-51.43	359.57	1.15	-50.28
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004980292	0	46	0.0	-55.71	372.54	2.17	-53.54
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004980293	0	46	0.0	-43.06	367.95	1.15	-41.91
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004980294	0	43	0.0	-45.77	349.98	0.33	-45.44
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004980295	0	46	0.0	-41.99	367.87	2.13	-39.86
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004980296	0	43	0.0	-45.99	350.37	0.26	-45.73
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C[NH2+]CC	REAL250004980297	0	46	0.0	-41.65	372.68	2.47	-39.18
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004980298	0	46	0.0	-42.00	367.86	2.12	-39.88
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004980299	0	46	0.0	-61.46	368.19	0.98	-60.48
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004980300	0	46	0.0	-43.05	367.95	1.15	-41.90
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004980301	0	46	0.0	-43.17	367.96	1.15	-42.02
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004980302	0	46	0.0	-44.47	368.82	1.07	-43.40
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004980303	0	46	0.0	-41.96	367.87	2.12	-39.84
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004980307	0	44	0.0	-63.14	361.15	1.04	-62.10
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980308	0	42	0.0	-69.25	345.85	2.40	-66.85
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CC1	REAL250004980309	0	40	0.0	-49.75	340.30	2.27	-47.48
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980310	0	42	0.0	-42.76	344.23	2.34	-40.42
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980311	0	40	0.0	-58.19	337.06	2.37	-55.82
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CCC[NH2+]1	REAL250004980312	0	40	0.0	-42.96	333.53	3.22	-39.74
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980313	0	39	0.0	-67.36	332.17	1.79	-65.57
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980314	1	36	0.0	-47.39	310.23	0.97	-46.42
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980315	1	42	0.0	-46.00	344.79	2.73	-43.27
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980316	0	42	0.0	-72.82	353.67	2.58	-70.24
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980317	1	39	0.0	-45.84	328.68	1.78	-44.06
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980319	0	36	0.0	-44.46	310.86	2.32	-42.14
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980321	0	39	0.0	-56.83	332.41	2.87	-53.96
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980322	0	39	0.0	-43.97	327.82	1.82	-42.15
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004980323	0	40	0.0	-56.08	332.92	3.00	-53.08
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980324	0	42	0.0	-41.04	349.71	3.67	-37.37
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980325	0	40	0.0	-40.97	342.52	3.88	-37.09
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980326	1	36	0.0	-47.10	309.85	1.04	-46.06
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980327	0	39	0.0	-43.40	327.74	2.85	-40.55
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980328	1	42	0.0	-46.46	343.89	2.39	-44.07
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004980329	0	40	0.0	-43.16	332.85	3.21	-39.95
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980330	1	36	0.0	-47.10	309.86	1.04	-46.06
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980331	1	42	0.0	-46.00	344.80	2.73	-43.27
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980332	0	39	0.0	-42.93	332.54	3.17	-39.76
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)C1	REAL250004980333	0	40	0.0	-67.26	336.98	2.20	-65.06
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980334	1	42	0.0	-46.16	350.18	2.55	-43.61
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980335	0	39	0.0	-43.39	327.74	2.85	-40.54
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980336	0	39	0.0	-62.60	328.06	1.68	-60.92
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980337	0	39	0.0	-44.00	327.82	1.82	-42.18
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980338	0	39	0.0	-44.02	327.83	1.82	-42.20
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CCC1	REAL250004980339	1	40	0.0	-53.95	333.89	2.31	-51.64
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980340	0	42	0.0	-66.22	350.14	2.52	-63.70
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980341	0	42	0.0	-41.64	343.09	2.39	-39.25
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980342	1	39	0.0	-45.82	328.68	1.78	-44.04
CC1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)C[NH2+]C1	REAL250004980343	0	40	0.0	-56.17	335.43	2.72	-53.45
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980344	0	38	0.0	-45.01	338.29	3.66	-41.35
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980345	0	42	0.0	-41.60	349.42	3.69	-37.91
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980346	0	42	0.0	-57.60	349.80	3.55	-54.05
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980347	0	42	0.0	-42.22	344.99	3.59	-38.63
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)C1	REAL250004980348	0	40	0.0	-67.31	337.04	2.20	-65.11
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980349	0	42	0.0	-63.66	344.35	2.31	-61.35
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CC1	REAL250004980350	1	40	0.0	-46.08	339.38	2.67	-43.41
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980351	0	42	0.0	-68.97	349.34	2.30	-66.67
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980352	0	39	0.0	-43.43	327.74	2.84	-40.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CC1	REAL250004980353	0	40	0.0	-51.19	340.65	3.33	-47.86
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004980354	0	38	0.0	-67.88	327.87	2.93	-64.95
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980355	1	40	0.0	-43.61	343.00	2.30	-41.31
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980356	0	42	0.0	-54.41	354.09	3.72	-50.69
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980359	0	42	0.0	-42.99	346.27	2.62	-40.37
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980360	0	42	0.0	-42.99	346.27	2.62	-40.37
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980362	1	42	0.0	-46.16	350.18	2.55	-43.61
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980363	0	37	0.0	-64.49	321.02	1.75	-62.74
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004980364	0	47	0.0	-46.39	362.20	2.14	-44.25
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004980365	1	41	0.0	-43.60	328.93	0.79	-42.81
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004980366	1	41	0.0	-43.63	328.93	0.79	-42.84
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC	REAL250004980367	0	41	0.0	-41.36	329.37	1.14	-40.22
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004980368	0	39	0.0	-39.97	314.88	1.73	-38.24
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC	REAL250004980369	0	41	0.0	-41.37	329.37	1.14	-40.23
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004980370	0	43	0.0	-73.16	335.35	1.83	-71.33
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004980371	0	42	0.0	-37.52	331.30	2.52	-35.00
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004980372	0	40	0.0	-72.16	325.69	1.24	-70.92
CCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004980373	0	42	0.0	-48.51	328.28	2.37	-46.14
CCCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004980374	0	40	0.0	-48.35	319.46	2.03	-46.32
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004980376	0	37	0.0	-48.80	304.94	1.23	-47.57
CCCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004980377	0	40	0.0	-47.04	319.94	1.83	-45.21
CCCCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004980378	0	43	0.0	-65.89	336.87	2.77	-63.12
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC	REAL250004980379	1	39	0.0	-45.12	324.58	0.86	-44.26
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC	REAL250004980380	0	44	0.0	-41.43	350.86	1.92	-39.51
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004980381	0	36	0.0	-81.99	322.89	0.92	-81.07
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC	REAL250004980382	0	44	0.0	-41.46	350.86	1.92	-39.54
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004980383	0	42	0.0	-59.46	337.69	2.53	-56.93
CCCCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004980384	0	40	0.0	-39.61	330.92	2.27	-37.34
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004980385	0	39	0.0	-56.01	310.58	1.31	-54.70
CCCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004980386	0	40	0.0	-73.08	319.56	2.38	-70.70
CCCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004980387	0	38	0.0	-67.50	307.44	0.16	-67.34
CCCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004980388	0	44	0.0	-49.90	337.62	0.92	-48.98
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004980389	0	45	0.0	-40.80	338.25	1.61	-39.19
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004980390	0	42	0.0	-59.66	331.56	1.67	-57.99
CCCCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004980392	0	43	0.0	-52.14	345.78	0.81	-51.33
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004980393	1	42	0.0	-55.73	354.07	1.61	-54.12
CCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004980394	0	38	0.0	-40.46	302.45	0.20	-40.26
CCCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004980395	0	37	0.0	-79.35	309.57	0.59	-78.76
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004980397	0	39	0.0	-45.09	316.43	1.02	-44.07
CCCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004980398	0	44	0.0	-44.16	337.77	1.10	-43.06
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004980399	0	47	0.0	-41.42	345.37	2.19	-39.23
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004980400	1	39	0.0	-50.71	332.66	0.82	-49.89
CCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004980401	0	42	0.0	-67.41	330.26	1.15	-66.26
CCCCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004980402	0	43	0.0	-50.60	340.27	2.79	-47.81
CCCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004980403	0	42	0.0	-46.06	328.94	2.84	-43.22
CCCCCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004980404	0	39	0.0	-59.43	319.64	1.74	-57.69
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004980405	0	36	0.0	-77.24	314.51	-0.07	-77.31
CCCCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004980407	0	42	0.0	-75.32	359.96	1.71	-73.61
CCCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004980408	0	39	0.0	-68.90	319.94	-0.52	-69.42
CCCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004980409	0	39	0.0	-58.46	320.54	0.74	-57.72
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004980410	0	40	0.0	-83.35	330.67	1.31	-82.04
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004980411	1	43	0.0	-52.81	341.04	1.84	-50.97
CCCCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004980412	0	41	0.0	-82.03	342.13	2.96	-79.07
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004980413	0	47	0.0	-48.08	353.79	1.92	-46.16
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004980414	0	42	0.0	-56.20	334.56	2.21	-53.99
CCCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004980415	0	39	0.0	-70.50	319.80	0.74	-69.76
CCCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004980416	0	39	0.0	-62.83	318.47	1.55	-61.28
CCCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004980417	0	40	0.0	-50.99	322.19	-1.25	-52.24
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004980419	0	39	0.0	-39.33	310.43	0.76	-38.57
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004980420	0	42	0.0	-67.66	333.95	1.19	-66.47
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004980421	0	42	0.0	-45.79	323.08	1.17	-44.62
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004980422	0	42	0.0	-56.84	327.44	0.97	-55.87
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004980423	0	45	0.0	-46.39	340.19	1.73	-44.66
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004980424	0	42	0.0	-68.79	334.82	1.24	-67.55
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004980425	0	42	0.0	-63.19	334.34	2.25	-60.94
CCCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004980427	0	41	0.0	-58.93	324.84	2.30	-56.63
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004980428	0	43	0.0	-37.13	346.44	3.12	-34.01
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004980429	0	43	0.0	-42.21	337.82	2.37	-39.84
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004980430	0	43	0.0	-47.82	346.53	0.61	-47.21
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004980431	0	40	0.0	-63.98	321.20	0.13	-63.85
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004980432	0	37	0.0	-43.80	300.41	1.36	-42.44
CCCCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004980433	0	43	0.0	-71.48	348.18	2.90	-68.58
CCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004980434	0	41	0.0	-56.17	328.64	0.05	-56.12
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004980435	0	43	0.0	-57.29	331.91	0.28	-57.01
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004980436	0	37	0.0	-47.00	301.53	-0.11	-47.11
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004980438	0	39	0.0	-80.33	332.10	0.58	-79.75
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004980439	0	39	0.0	-45.90	326.36	0.02	-45.88
CCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004980440	0	42	0.0	-52.71	347.36	3.03	-49.68
CCCCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004980441	0	43	0.0	-58.53	345.36	2.80	-55.73
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004980442	1	35	0.0	-55.75	305.11	-3.62	-59.37
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004980443	0	36	0.0	-58.13	310.13	0.25	-57.88
CCCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004980444	0	43	0.0	-57.26	335.09	2.48	-54.78
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCCC	REAL250004980445	0	43	0.0	-53.80	349.09	2.76	-51.04
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004980446	0	45	0.0	-67.94	341.03	1.70	-66.24
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004980447	0	37	0.0	-41.44	299.17	1.36	-40.08
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004980448	0	42	0.0	-53.17	334.84	2.09	-51.08
CCCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004980449	0	40	0.0	-35.10	310.44	2.77	-32.33
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004980450	0	40	0.0	-58.70	313.85	1.60	-57.10
CCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004980451	0	40	0.0	-47.63	320.21	2.33	-45.30
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004980452	0	39	0.0	-65.46	313.36	1.55	-63.91
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004980455	0	39	0.0	-86.63	331.27	1.85	-84.78
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004980456	0	39	0.0	-60.79	313.22	1.51	-59.28
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004980458	1	38	0.0	-44.14	306.39	0.48	-43.66
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004980459	1	41	0.0	-43.60	328.93	0.79	-42.81
CCCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004980460	0	38	0.0	-71.05	315.26	0.34	-70.71
CCCCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004980463	0	44	0.0	-41.70	346.01	2.85	-38.85
CCCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004980465	0	44	0.0	-75.38	358.26	1.90	-73.48
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004980467	1	39	0.0	-51.81	314.17	0.61	-51.20
CCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004980468	0	42	0.0	-40.21	346.02	2.62	-37.59
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004980469	0	39	0.0	-76.52	331.27	1.84	-74.68
CCCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004980470	0	41	0.0	-73.02	336.76	1.12	-71.90
CCCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004980475	0	42	0.0	-63.11	331.01	2.24	-60.87
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004980476	0	37	0.0	-41.95	304.49	1.60	-40.35
CCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004980478	1	39	0.0	-49.43	314.84	1.10	-48.33
CCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250004980479	1	41	0.0	-47.97	327.22	0.91	-47.06
CCCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004980480	0	43	0.0	-65.39	340.18	2.87	-62.52
CCCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004980481	0	36	0.0	-65.41	309.67	-3.39	-68.80
CCCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004980482	0	41	0.0	-62.75	326.75	-0.60	-63.35
CCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004980483	0	39	0.0	-41.01	325.81	2.48	-38.53
CCCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004980484	0	42	0.0	-59.36	327.45	1.00	-58.36
CCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004980485	0	39	0.0	-51.65	325.67	2.19	-49.46
CCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004980487	0	38	0.0	-39.20	311.30	1.44	-37.76
CCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004980488	0	41	0.0	-51.72	332.85	2.01	-49.71
CCCCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004980489	0	43	0.0	-51.76	332.24	0.32	-51.44
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004980490	0	39	0.0	-39.64	313.33	1.81	-37.83
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004980491	1	39	0.0	-47.35	335.01	0.77	-46.58
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004980492	1	38	0.0	-44.55	305.49	0.15	-44.40
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004980494	0	39	0.0	-39.74	313.32	1.81	-37.93
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004980495	1	39	0.0	-47.34	335.01	0.77	-46.57
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004980496	1	38	0.0	-44.13	306.39	0.47	-43.66
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004980497	1	41	0.0	-44.28	324.40	1.12	-43.16
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004980498	0	37	0.0	-70.24	307.25	1.59	-68.65
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004980499	0	39	0.0	-38.83	314.88	1.85	-36.98
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004980500	0	45	0.0	-68.04	353.28	2.95	-65.09
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004980501	0	37	0.0	-63.89	305.41	0.24	-63.65
CCCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004980503	0	45	0.0	-70.65	353.44	2.98	-67.67
CCCCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004980504	0	43	0.0	-69.89	347.57	1.89	-68.00
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC	REAL250004980505	1	38	0.0	-44.29	311.77	0.30	-43.99
CCCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004980506	1	34	0.0	-40.44	296.21	0.79	-39.65
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004980507	1	39	0.0	-46.54	323.95	-1.40	-47.94
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC	REAL250004980508	1	41	0.0	-44.29	333.27	1.08	-43.21
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004980510	0	42	0.0	-49.86	330.95	2.22	-47.64
CCCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004980511	0	42	0.0	-59.29	347.29	2.26	-57.03
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004980512	0	42	0.0	-53.73	327.07	1.90	-51.83
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004980513	0	42	0.0	-43.50	327.05	2.15	-41.35
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004980514	0	39	0.0	-55.38	313.89	1.26	-54.12
CCCCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004980515	0	42	0.0	-50.09	328.48	2.54	-47.55
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004980517	0	42	0.0	-76.92	333.96	1.20	-75.72
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004980518	0	42	0.0	-59.31	327.43	1.00	-58.31
CCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004980519	0	41	0.0	-39.81	321.61	0.99	-38.82
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004980522	0	39	0.0	-46.83	313.36	1.72	-45.11
CCCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004980523	0	40	0.0	-39.73	322.38	0.12	-39.61
CCCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004980526	0	36	0.0	-61.82	306.06	-0.90	-62.72
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004980527	1	35	0.0	-80.52	317.52	-1.27	-81.79
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004980528	0	41	0.0	-62.63	328.21	0.75	-61.88
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004980530	0	38	0.0	-64.47	311.73	0.28	-64.19
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004980532	0	42	0.0	-42.94	352.60	1.60	-41.34
C=CCC1(C(=O)[N-]S(=O)(=O)CCCCC)CCC[NH2+]1	REAL250004980533	0	43	0.0	-44.66	343.18	3.32	-41.34
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004980535	0	42	0.0	-38.61	325.04	2.30	-36.31
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004980536	0	38	0.0	-40.18	304.62	0.14	-40.04
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004980538	0	36	0.0	-79.97	314.20	-0.06	-80.03
CCCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004980539	0	40	0.0	-44.63	318.39	1.84	-42.79
CCCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004980540	0	36	0.0	-56.36	301.28	0.80	-55.56
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004980541	0	41	0.0	-60.88	326.32	-0.91	-61.79
CCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004980542	0	43	0.0	-41.93	350.21	1.27	-40.66
CCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004980543	0	39	0.0	-40.22	315.16	1.32	-38.90
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004980548	0	40	0.0	-58.96	325.30	1.91	-57.05
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004980550	0	41	0.0	-68.18	318.71	0.68	-67.50
CCCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004980551	0	40	0.0	-58.97	327.32	2.11	-56.86
CCCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004980552	0	36	0.0	-62.65	304.69	-1.15	-63.80
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004980553	0	39	0.0	-70.97	322.43	1.62	-69.35
CCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004980554	0	43	0.0	-46.45	347.31	3.19	-43.26
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004980555	0	37	0.0	-69.22	321.61	-0.95	-70.17
CCCCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004980559	0	47	0.0	-38.96	360.64	3.21	-35.75
CCCCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004980560	0	43	0.0	-54.93	347.10	0.52	-54.41
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004980561	1	44	0.0	-43.58	347.16	1.46	-42.12
CCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004980562	0	41	0.0	-40.45	333.42	2.36	-38.09
CCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004980563	0	39	0.0	-48.35	311.89	1.80	-46.55
CCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250004980564	0	38	0.0	-39.78	311.02	1.43	-38.35
CCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC	REAL250004980565	0	41	0.0	-39.44	332.52	2.19	-37.25
CCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004980566	0	39	0.0	-37.76	321.00	2.15	-35.61
CCCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004980568	0	40	0.0	-68.96	325.29	0.81	-68.15
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004980569	0	42	0.0	-56.65	329.71	2.11	-54.54
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004980570	0	38	0.0	-84.59	330.83	-1.76	-86.35
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004980571	0	39	0.0	-63.95	314.77	1.55	-62.40
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004980572	0	37	0.0	-63.91	305.41	0.24	-63.67
CCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004980574	0	39	0.0	-42.94	313.01	0.63	-42.31
CCCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004980575	0	40	0.0	-44.89	319.42	0.00	-44.89
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004980577	1	39	0.0	-44.02	321.71	1.09	-42.93
CCCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004980578	0	42	0.0	-65.37	337.20	2.32	-63.05
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004980579	0	40	0.0	-81.39	334.36	3.12	-78.27
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC	REAL250004980581	1	42	0.0	-44.81	346.09	1.64	-43.17
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004980582	0	37	0.0	-63.89	305.41	0.24	-63.65
CCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004980583	0	44	0.0	-39.76	337.93	1.37	-38.39
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004980584	0	42	0.0	-54.86	326.99	2.00	-52.86
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004980585	1	39	0.0	-44.96	318.18	0.88	-44.08
CCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004980586	0	38	0.0	-55.87	311.40	1.31	-54.56
CCCCCS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004980588	0	38	0.0	-40.33	306.57	1.35	-38.98
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004980590	0	42	0.0	-48.51	326.11	2.31	-46.20
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004980591	0	38	0.0	-61.85	305.94	0.06	-61.79
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004980593	0	39	0.0	-42.92	322.78	1.88	-41.04
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004980594	0	42	0.0	-69.57	324.66	2.00	-67.57
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004980595	0	42	0.0	-40.48	334.65	2.34	-38.14
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004980596	0	42	0.0	-54.54	324.36	2.08	-52.46
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004980597	0	38	0.0	-68.25	326.61	0.00	-68.25
CCCCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004980598	0	41	0.0	-65.98	337.00	2.21	-63.77
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004980599	0	42	0.0	-85.43	348.95	2.57	-82.86
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004980603	1	44	0.0	-44.40	350.84	1.60	-42.80
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004980604	0	42	0.0	-55.62	330.05	1.04	-54.58
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004980605	0	43	0.0	-60.81	329.64	2.36	-58.45
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004980606	0	44	0.0	-39.77	337.93	1.37	-38.40
CCCCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004980607	0	45	0.0	-38.66	354.99	2.86	-35.80
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004980608	1	34	0.0	-39.35	296.43	0.82	-38.53
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004980609	0	39	0.0	-43.32	310.27	1.60	-41.72
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004980611	1	42	0.0	-51.75	334.03	1.28	-50.47
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004980612	1	45	0.0	-50.47	342.71	1.94	-48.53
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004980614	1	40	0.0	-44.92	325.00	-1.06	-45.98
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004980615	0	44	0.0	-41.06	342.53	1.52	-39.54
CCCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004980616	0	45	0.0	-57.74	353.51	3.23	-54.51
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004980617	0	42	0.0	-89.16	352.78	2.63	-86.53
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004980618	1	41	0.0	-54.13	345.74	0.34	-53.79
CCCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004980620	0	45	0.0	-63.40	353.14	2.06	-61.34
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004980621	0	37	0.0	-39.42	301.53	-1.86	-41.28
CCCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004980622	1	38	0.0	-42.98	301.48	0.16	-42.82
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004980623	0	39	0.0	-40.13	322.31	-1.30	-41.43
CCCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004980624	0	40	0.0	-58.74	322.10	2.29	-56.45
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004980625	0	41	0.0	-43.27	341.02	0.42	-42.85
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004980626	1	42	0.0	-52.73	328.34	1.21	-51.52
CCCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004980628	0	42	0.0	-59.02	329.72	1.72	-57.30
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004980629	0	38	0.0	-43.14	322.10	-1.54	-44.68
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004980630	0	45	0.0	-61.14	338.35	2.27	-58.87
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004980631	0	38	0.0	-75.62	326.29	0.03	-75.59
CCCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004980633	0	43	0.0	-54.81	339.97	0.00	-54.81
CCCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004980634	0	45	0.0	-57.75	353.51	3.23	-54.52
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004980635	1	45	0.0	-51.65	351.90	1.70	-49.95
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004980636	0	41	0.0	-74.02	337.66	-0.70	-74.72
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004980637	1	40	0.0	-55.44	329.41	-0.96	-56.40
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004980638	0	45	0.0	-58.17	341.13	1.66	-56.51
CCCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004980639	0	45	0.0	-53.03	351.32	2.16	-50.87
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004980640	0	39	0.0	-62.66	326.08	1.59	-61.07
CCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004980641	0	40	0.0	-75.27	326.05	-0.09	-75.36
CCCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004980643	0	38	0.0	-67.25	310.93	0.06	-67.19
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004980644	0	43	0.0	-59.74	338.67	2.38	-57.36
CCCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004980645	0	42	0.0	-59.13	337.80	2.46	-56.67
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCCC	REAL250004980646	1	41	0.0	-44.28	333.27	1.08	-43.20
CCCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004980649	0	43	0.0	-68.91	342.37	-0.60	-69.51
CCCCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004980650	0	45	0.0	-56.91	352.33	2.72	-54.19
CCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004980651	0	43	0.0	-52.44	345.28	0.78	-51.66
CCCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004980652	1	40	0.0	-50.51	323.29	-2.76	-53.27
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004980653	0	45	0.0	-38.35	347.64	2.91	-35.44
CCCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004980655	0	38	0.0	-46.09	311.76	-0.62	-46.71
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004980656	0	39	0.0	-66.61	315.01	0.54	-66.07
CCCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004980658	0	37	0.0	-65.39	304.66	1.58	-63.81
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004980660	0	43	0.0	-81.15	335.91	1.52	-79.63
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004980662	0	39	0.0	-57.23	313.37	1.51	-55.72
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004980663	0	36	0.0	-45.31	316.25	0.80	-44.51
CCCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004980664	0	40	0.0	-68.95	330.82	1.16	-67.79
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004980665	0	43	0.0	-60.10	343.67	2.75	-57.35
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004980666	0	43	0.0	-43.27	329.58	2.47	-40.80
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004980667	0	43	0.0	-58.30	338.04	1.31	-56.99
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004980668	0	36	0.0	-51.70	310.61	-0.17	-51.87
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004980669	0	43	0.0	-39.59	337.52	2.77	-36.82
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004980670	0	42	0.0	-61.17	334.07	2.13	-59.04
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004980671	0	45	0.0	-73.20	344.60	1.65	-71.55
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004980672	0	43	0.0	-38.12	346.65	3.07	-35.05
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004980674	1	39	0.0	-50.73	325.76	1.08	-49.65
CCCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004980675	1	40	0.0	-48.71	329.02	-1.00	-49.71
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004980676	1	43	0.0	-46.24	342.79	-0.25	-46.49
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004980677	0	42	0.0	-42.33	323.50	2.26	-40.07
CCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004980678	0	40	0.0	-38.99	328.39	1.08	-37.91
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004980679	0	42	0.0	-61.16	334.06	2.13	-59.03
CCCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004980680	0	36	0.0	-74.06	316.79	0.12	-73.94
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004980681	0	39	0.0	-40.21	315.16	1.32	-38.89
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004980682	0	39	0.0	-40.21	315.66	1.31	-38.90
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004980683	0	39	0.0	-39.84	320.82	1.85	-37.99
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCCC)C[NH2+]C1	REAL250004980684	0	40	0.0	-59.02	328.00	1.47	-57.55
CCCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004980685	0	45	0.0	-60.16	348.94	2.51	-57.65
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004980686	0	42	0.0	-42.04	328.16	2.34	-39.70
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004980687	0	36	0.0	-49.06	308.98	-0.23	-49.29
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004980688	0	42	0.0	-39.29	334.64	2.31	-36.98
CCCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004980689	0	38	0.0	-51.76	326.47	-0.28	-52.04
CCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004980690	1	41	0.0	-48.16	319.83	0.70	-47.46
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004980691	0	43	0.0	-40.59	342.33	2.69	-37.90
CCCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004980692	0	39	0.0	-52.73	319.13	1.61	-51.12
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004980693	0	42	0.0	-44.58	327.12	2.09	-42.49
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004980694	1	39	0.0	-49.52	327.44	0.89	-48.63
CCCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004980695	0	39	0.0	-66.94	327.02	-1.06	-68.00
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004980696	0	40	0.0	-42.77	323.23	2.38	-40.39
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004980697	0	45	0.0	-81.13	352.22	1.95	-79.18
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004980698	1	45	0.0	-49.12	328.51	1.96	-47.16
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004980699	0	43	0.0	-44.97	330.01	2.63	-42.34
CCCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004980701	0	40	0.0	-67.93	330.64	1.14	-66.79
CCCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004980702	0	39	0.0	-66.75	322.70	0.76	-65.99
CCCCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004980703	0	42	0.0	-72.15	341.58	1.52	-70.63
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004980704	0	39	0.0	-69.20	319.40	0.67	-68.53
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004980705	0	39	0.0	-53.11	314.59	0.49	-52.62
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004980706	1	38	0.0	-38.31	323.42	-0.32	-38.63
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004980707	0	43	0.0	-61.05	351.48	1.93	-59.12
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004980708	0	42	0.0	-37.38	334.33	2.51	-34.87
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004980709	0	43	0.0	-43.48	330.19	2.18	-41.30
CCCCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004980710	0	43	0.0	-70.00	333.99	3.23	-66.77
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004980712	0	43	0.0	-56.62	343.75	2.60	-54.02
CCCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004980713	0	41	0.0	-63.36	330.18	1.09	-62.27
CCCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004980714	0	39	0.0	-63.68	320.66	0.99	-62.69
CCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250004980715	0	38	0.0	-52.64	315.69	1.48	-51.16
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004980716	1	43	0.0	-50.21	336.90	1.75	-48.46
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004980717	0	42	0.0	-76.92	353.65	2.43	-74.49
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004980718	0	42	0.0	-67.66	333.95	1.19	-66.47
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004980720	0	42	0.0	-65.05	333.80	2.00	-63.05
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004980721	0	42	0.0	-40.51	335.75	2.04	-38.47
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004980722	0	42	0.0	-40.43	335.74	2.06	-38.37
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004980723	0	40	0.0	-49.31	323.49	-0.68	-49.99
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004980724	1	37	0.0	-50.17	306.22	0.54	-49.63
CCCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004980725	0	35	0.0	-66.14	300.23	-0.41	-66.55
CCCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004980726	0	44	0.0	-68.44	342.09	1.67	-66.77
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004980727	0	45	0.0	-57.56	345.51	2.81	-54.75
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004980728	1	42	0.0	-45.41	333.25	1.61	-43.80
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004980729	1	45	0.0	-45.21	358.45	1.96	-43.25
CCCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004980731	0	42	0.0	-48.06	331.86	1.98	-46.08
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004980733	0	43	0.0	-43.68	338.41	2.56	-41.12
CCCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004980734	0	42	0.0	-66.04	334.24	1.05	-64.99
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004980735	1	45	0.0	-46.57	366.08	0.32	-46.25
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004980736	1	42	0.0	-46.48	345.80	-0.44	-46.92
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004980737	0	42	0.0	-41.36	335.63	2.00	-39.36
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004980738	0	40	0.0	-68.37	327.62	-1.05	-69.42
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004980739	0	39	0.0	-52.14	328.49	2.03	-50.11
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004980740	0	42	0.0	-65.69	331.00	2.22	-63.47
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004980741	1	44	0.0	-42.02	339.64	1.56	-40.46
CCCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004980743	0	39	0.0	-42.75	325.25	1.86	-40.89
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004980744	0	42	0.0	-67.68	333.95	1.19	-66.49
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004980745	0	43	0.0	-73.61	342.73	0.48	-73.13
CCCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004980747	0	42	0.0	-62.18	335.13	2.27	-59.91
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004980748	0	45	0.0	-76.73	344.10	1.66	-75.07
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004980750	0	38	0.0	-82.31	327.20	-0.06	-82.37
CCCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004980751	1	35	0.0	-82.40	308.70	-0.83	-83.23
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004980752	0	39	0.0	-60.17	316.12	0.47	-59.70
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004980753	0	45	0.0	-54.14	349.79	2.07	-52.07
CCCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004980754	0	43	0.0	-60.09	336.36	2.90	-57.19
CCCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004980755	0	43	0.0	-70.51	339.94	0.67	-69.84
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004980756	0	43	0.0	-42.52	326.20	1.85	-40.67
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004980757	0	43	0.0	-42.46	340.83	3.53	-38.93
CCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004980759	0	37	0.0	-67.40	310.88	0.68	-66.72
CCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004980760	1	40	0.0	-54.46	329.13	1.46	-53.00
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004980762	0	43	0.0	-63.60	345.70	0.52	-63.08
CCCCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004980763	0	43	0.0	-71.86	346.75	-0.34	-72.20
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004980764	0	44	0.0	-41.37	346.52	1.65	-39.72
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004980765	0	40	0.0	-47.74	319.67	0.74	-47.00
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004980766	0	36	0.0	-68.71	312.95	-1.93	-70.64
CCCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004980766	1	36	0.0	-84.95	312.85	-1.93	-86.88
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004980767	0	42	0.0	-37.51	331.30	2.52	-34.99
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004980768	0	43	0.0	-68.12	337.15	2.41	-65.71
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004980770	0	41	0.0	-39.80	321.61	0.99	-38.81
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004980771	0	41	0.0	-41.18	324.52	0.89	-40.29
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004980772	0	42	0.0	-37.48	331.29	2.52	-34.96
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004980773	0	40	0.0	-47.66	326.89	1.75	-45.91
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004980775	0	44	0.0	-41.40	346.52	1.65	-39.75
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004980776	0	42	0.0	-49.87	330.95	2.22	-47.65
CCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004980778	0	40	0.0	-66.33	324.17	2.05	-64.28
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004980779	0	43	0.0	-56.15	344.21	2.39	-53.76
CCCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004980780	0	45	0.0	-42.49	339.18	3.35	-39.14
CCCCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004980781	0	43	0.0	-44.43	341.32	3.15	-41.28
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004980782	0	40	0.0	-43.86	314.29	-1.13	-44.99
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004980783	0	38	0.0	-41.29	307.86	0.38	-40.91
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004980784	0	38	0.0	-41.27	307.86	0.38	-40.89
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004980785	0	39	0.0	-50.28	315.52	0.50	-49.78
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004980786	0	45	0.0	-67.35	345.84	2.29	-65.06
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004980787	1	43	0.0	-45.96	340.19	2.26	-43.70
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004980788	1	40	0.0	-43.33	320.34	2.23	-41.10
CCCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004980789	0	38	0.0	-73.75	316.83	-1.64	-75.39
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004980792	0	43	0.0	-63.74	336.06	2.43	-61.31
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004980793	1	35	0.0	-77.92	317.96	-1.04	-78.96
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004980794	0	39	0.0	-69.05	330.75	-0.08	-69.13
CCCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004980795	0	47	0.0	-53.33	357.62	2.37	-50.96
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC	REAL250004980798	1	38	0.0	-44.33	311.77	0.30	-44.03
CCCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004980799	0	42	0.0	-53.95	329.38	1.85	-52.10
CCCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004980800	0	38	0.0	-67.42	311.86	0.16	-67.26
CCCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004980801	0	38	0.0	-85.65	330.21	-0.06	-85.71
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004980802	0	39	0.0	-48.14	315.58	0.99	-47.15
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004980803	0	41	0.0	-41.79	340.93	0.82	-40.97
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004980804	0	40	0.0	-57.25	321.34	0.84	-56.41
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004980805	0	40	0.0	-70.88	320.54	1.92	-68.96
CCCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004980806	0	40	0.0	-68.60	326.70	-1.06	-69.66
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004980807	0	43	0.0	-59.07	339.45	-0.46	-59.53
CCCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004980808	0	43	0.0	-59.88	335.14	1.81	-58.07
CCCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004980809	0	40	0.0	-69.00	319.49	2.24	-66.76
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004980810	0	43	0.0	-55.94	336.40	2.46	-53.48
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004980811	0	39	0.0	-67.07	317.19	0.46	-66.61
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004980812	0	40	0.0	-68.47	327.61	1.37	-67.10
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004980813	0	41	0.0	-45.15	325.08	-0.08	-45.23
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004980814	0	43	0.0	-64.43	340.42	1.55	-62.88
CCCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004980815	1	37	0.0	-69.96	317.22	1.15	-68.81
CCCCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004980816	0	43	0.0	-67.29	342.62	1.82	-65.47
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004980817	0	42	0.0	-53.83	330.58	1.87	-51.96
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004980818	0	43	0.0	-59.52	341.85	1.45	-58.07
CCCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004980819	0	42	0.0	-65.77	335.38	1.10	-64.67
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004980820	0	40	0.0	-54.54	320.61	1.87	-52.67
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004980821	0	43	0.0	-70.58	330.11	2.65	-67.93
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004980822	0	40	0.0	-55.20	325.20	1.94	-53.26
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004980823	0	45	0.0	-59.03	351.71	2.45	-56.58
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004980824	0	39	0.0	-75.45	322.32	0.68	-74.77
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004980825	0	39	0.0	-68.93	325.07	0.76	-68.17
CCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004980826	0	37	0.0	-75.94	309.63	0.71	-75.23
CCCCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004980827	0	43	0.0	-51.68	335.37	1.64	-50.04
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004980828	1	43	0.0	-46.22	339.31	-0.06	-46.28
CCCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004980829	0	37	0.0	-57.72	304.84	1.39	-56.33
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004980831	1	40	0.0	-39.15	321.79	0.38	-38.77
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004980832	0	40	0.0	-40.75	317.19	2.03	-38.72
CCCCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004980833	0	43	0.0	-42.87	346.49	0.73	-42.14
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004980834	0	43	0.0	-41.12	349.91	0.90	-40.22
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004980835	1	43	0.0	-48.38	338.01	2.39	-45.99
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004980836	0	39	0.0	-81.09	335.83	-0.25	-81.34
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004980837	0	39	0.0	-57.73	315.82	1.47	-56.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=C1	REAL250004980838	1	42	0.0	-45.58	344.16	1.68	-43.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=C1	REAL250004980839	1	42	0.0	-45.44	343.89	1.67	-43.77
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980840	0	42	0.0	-43.65	344.33	2.06	-41.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1	REAL250004980841	0	40	0.0	-42.17	329.84	2.64	-39.53
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980842	0	42	0.0	-43.66	344.33	2.06	-41.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1	REAL250004980843	0	38	0.0	-48.34	319.92	2.10	-46.24
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980844	1	40	0.0	-46.84	339.56	1.74	-45.10
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=C1	REAL250004980845	0	40	0.0	-57.42	330.34	2.27	-55.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250004980846	0	39	0.0	-69.58	322.40	1.08	-68.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004980847	0	37	0.0	-50.22	316.85	0.94	-49.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250004980848	0	39	0.0	-42.97	317.42	1.11	-41.86
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1	REAL250004980849	0	38	0.0	-79.93	324.53	1.45	-78.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=C1	REAL250004980850	0	40	0.0	-47.07	331.39	1.90	-45.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)C=C1	REAL250004980851	0	40	0.0	-61.32	334.60	2.61	-58.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1	REAL250004980852	0	40	0.0	-62.19	335.35	1.72	-60.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1	REAL250004980853	0	40	0.0	-72.36	334.78	1.62	-70.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1	REAL250004980854	0	40	0.0	-40.52	325.36	1.67	-38.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004980855	0	37	0.0	-59.06	313.62	1.07	-57.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1	REAL250004980856	0	38	0.0	-45.73	315.31	2.30	-43.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=C1	REAL250004980857	0	38	0.0	-45.95	316.45	0.90	-45.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1	REAL250004980858	0	38	0.0	-44.97	313.96	2.14	-42.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004980859	0	37	0.0	-42.90	309.41	1.84	-41.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1	REAL250004980860	0	40	0.0	-66.92	328.31	2.42	-64.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004980861	0	36	0.0	-67.63	308.72	0.43	-67.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1	REAL250004980862	0	40	0.0	-60.99	328.20	2.41	-58.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004980863	1	33	0.0	-47.00	286.41	-0.33	-47.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250004980864	1	39	0.0	-46.45	320.06	1.02	-45.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=C1	REAL250004980865	1	42	0.0	-47.40	342.94	1.94	-45.46
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004980866	0	39	0.0	-72.99	330.22	1.22	-71.77
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)C=C1	REAL250004980868	1	36	0.0	-45.68	305.25	0.42	-45.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250004980870	0	33	0.0	-44.21	287.41	0.96	-43.25
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1	REAL250004980872	1	40	0.0	-50.89	329.14	1.50	-49.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=C1	REAL250004980873	0	42	0.0	-74.97	351.72	2.00	-72.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)C=C1	REAL250004980875	0	36	0.0	-56.78	308.97	1.51	-55.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1	REAL250004980876	0	38	0.0	-43.55	319.42	2.50	-41.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=C1	REAL250004980877	1	40	0.0	-47.32	331.22	1.97	-45.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004980878	0	36	0.0	-44.49	304.38	0.49	-44.00
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980879	1	42	0.0	-46.83	342.19	1.79	-45.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004980880	0	37	0.0	-56.26	309.43	1.66	-54.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=C1	REAL250004980881	0	37	0.0	-67.35	324.64	-2.50	-69.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1	REAL250004980882	0	40	0.0	-42.61	340.77	3.37	-39.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1	REAL250004980883	0	40	0.0	-53.33	340.64	3.07	-50.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250004980884	0	39	0.0	-40.69	326.26	2.33	-38.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=C1	REAL250004980885	0	42	0.0	-53.48	347.82	2.89	-50.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004980886	0	37	0.0	-40.75	319.08	2.52	-38.23
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004980887	1	33	0.0	-47.23	286.79	-0.39	-47.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1	REAL250004980888	0	40	0.0	-41.80	328.77	2.60	-39.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=C1	REAL250004980889	0	36	0.0	-43.16	304.30	1.46	-41.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250004980890	1	39	0.0	-46.00	321.35	1.34	-44.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004980891	0	37	0.0	-42.90	309.39	1.85	-41.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1	REAL250004980892	0	40	0.0	-41.77	328.76	2.60	-39.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004980893	1	33	0.0	-47.02	286.41	-0.33	-47.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250004980894	1	39	0.0	-46.00	321.35	1.35	-44.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC)C=C1	REAL250004980895	1	42	0.0	-46.12	339.36	1.98	-44.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1	REAL250004980896	0	38	0.0	-71.74	322.22	2.47	-69.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1	REAL250004980897	0	40	0.0	-41.05	329.84	2.74	-38.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=C1	REAL250004980898	0	38	0.0	-63.89	320.38	1.24	-62.65
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980899	0	36	0.0	-42.64	309.09	1.81	-40.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004980900	0	37	0.0	-67.47	313.57	0.84	-66.63
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980901	1	39	0.0	-46.09	326.75	1.18	-44.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=C1	REAL250004980902	0	36	0.0	-43.16	304.30	1.46	-41.70
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980903	1	42	0.0	-46.01	348.25	1.96	-44.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004980904	0	36	0.0	-62.73	304.63	0.32	-62.41
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=C1	REAL250004980905	0	40	0.0	-57.44	328.87	2.15	-55.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004980906	0	36	0.0	-44.49	304.38	0.49	-44.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004980907	0	36	0.0	-44.49	304.38	0.49	-44.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=C1	REAL250004980908	0	42	0.0	-42.07	336.57	1.91	-40.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004980909	1	37	0.0	-49.76	310.97	0.96	-48.80
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=C1	REAL250004980911	0	40	0.0	-45.47	328.72	2.41	-43.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1	REAL250004980913	0	37	0.0	-63.47	321.03	0.11	-63.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=C1	REAL250004980914	0	42	0.0	-64.01	343.18	1.63	-62.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250004980915	0	39	0.0	-65.90	326.70	1.16	-64.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004980916	0	39	0.0	-42.57	319.58	1.11	-41.46
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)C=C1	REAL250004980917	1	36	0.0	-45.66	305.24	0.42	-45.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1	REAL250004980918	0	40	0.0	-42.43	330.13	2.24	-40.19
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=C1	REAL250004980920	0	42	0.0	-70.38	333.67	1.65	-68.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004980921	0	37	0.0	-55.85	311.99	1.37	-54.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=C1	REAL250004980922	0	37	0.0	-62.83	319.66	-0.15	-62.98
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980923	0	35	0.0	-44.58	314.84	2.31	-42.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=C1	REAL250004980924	0	42	0.0	-42.06	348.38	3.25	-38.81
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)C=C1	REAL250004980925	0	40	0.0	-48.40	328.47	2.66	-45.74
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980926	0	39	0.0	-41.38	325.99	2.30	-39.08
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980927	0	42	0.0	-41.02	347.49	3.06	-37.96
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=C1	REAL250004980928	0	40	0.0	-39.29	335.96	3.02	-36.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1	REAL250004980929	0	40	0.0	-65.89	329.74	2.46	-63.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=C1	REAL250004980930	0	38	0.0	-63.82	320.38	1.24	-62.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1	REAL250004980931	0	40	0.0	-46.04	329.19	1.61	-44.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1	REAL250004980932	1	40	0.0	-45.85	336.68	1.97	-43.88
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=C1	REAL250004980933	0	38	0.0	-63.83	320.40	1.24	-62.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1	REAL250004980934	1	40	0.0	-49.06	326.97	1.85	-47.21
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)C=C1	REAL250004980935	0	39	0.0	-57.67	326.37	2.19	-55.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)C=C1	REAL250004980936	0	39	0.0	-44.33	320.56	2.17	-42.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004980937	0	37	0.0	-66.18	312.98	0.81	-65.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004980938	0	39	0.0	-63.95	320.91	0.93	-63.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)C=C1	REAL250004980939	0	42	0.0	-67.87	351.96	3.09	-64.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=C1	REAL250004980940	0	40	0.0	-45.00	325.43	2.47	-42.53
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=C1	REAL250004980942	0	38	0.0	-40.60	316.48	-0.95	-41.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004980943	1	37	0.0	-46.15	315.93	1.30	-44.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250004980944	0	39	0.0	-69.34	325.91	0.94	-68.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=C1	REAL250004980945	0	36	0.0	-43.16	304.31	1.47	-41.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=C1	REAL250004980946	0	37	0.0	-48.53	315.04	2.40	-46.13
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980947	1	42	0.0	-46.01	348.24	1.96	-44.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004980949	0	40	0.0	-70.48	330.68	1.43	-69.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004980950	0	35	0.0	-66.18	304.43	1.55	-64.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1	REAL250004980951	0	38	0.0	-65.17	319.63	2.47	-62.70
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980952	1	37	0.0	-45.73	318.49	0.95	-44.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1	REAL250004980955	0	40	0.0	-59.12	328.34	2.39	-56.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1	REAL250004980956	0	40	0.0	-42.72	334.33	2.03	-40.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1	REAL250004980957	0	40	0.0	-42.70	334.31	2.03	-40.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=C1	REAL250004980958	1	42	0.0	-47.26	334.94	1.60	-45.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=C1	REAL250004980959	0	40	0.0	-67.49	337.67	1.63	-65.86
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1	REAL250004980960	0	40	0.0	-71.09	334.37	1.55	-69.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1	REAL250004980961	0	40	0.0	-55.72	331.40	1.43	-54.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC([NH3+])CC)C=C1	REAL250004980962	0	42	0.0	-64.77	345.15	1.97	-62.80
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1	REAL250004980963	0	40	0.0	-64.81	335.63	1.87	-62.94
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980964	0	39	0.0	-54.47	330.65	2.36	-52.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1	REAL250004980965	1	38	0.0	-49.21	321.21	1.42	-47.79
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1	REAL250004980966	0	36	0.0	-67.65	315.20	0.47	-67.18
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980967	0	40	0.0	-54.05	343.45	2.91	-51.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1	REAL250004980969	0	40	0.0	-62.37	331.42	1.39	-60.98
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1	REAL250004980970	0	38	0.0	-69.32	325.83	1.54	-67.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=C1	REAL250004980974	0	42	0.0	-42.09	336.57	1.91	-40.18
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=C1	REAL250004980975	0	42	0.0	-42.10	336.98	1.90	-40.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)C=C1	REAL250004980977	0	39	0.0	-43.50	322.82	1.29	-42.21
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)C=C1	REAL250004980978	0	39	0.0	-43.51	322.83	1.29	-42.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250004980979	0	40	0.0	-52.51	330.32	1.40	-51.11
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980981	1	39	0.0	-46.08	326.74	1.18	-44.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=C1	REAL250004980982	0	40	0.0	-45.97	327.61	1.88	-44.09
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004980983	0	34	0.0	-64.40	297.58	0.39	-64.01
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=C1	REAL250004980984	0	40	0.0	-67.58	332.81	1.36	-66.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1	REAL250004980985	0	38	0.0	-77.24	324.59	1.57	-75.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1	REAL250004980986	0	38	0.0	-59.85	319.84	2.25	-57.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=C1	REAL250004980987	0	40	0.0	-55.04	330.48	2.34	-52.70
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980988	0	38	0.0	-69.05	315.44	-0.51	-69.56
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004980989	0	36	0.0	-49.92	309.90	-0.65	-50.57
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980990	0	38	0.0	-61.96	313.78	-0.64	-62.60
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980991	0	36	0.0	-58.79	306.65	-0.52	-59.31
O=C([N-]S(=O)(=O)C1=CC=C2OCCC2=C1)C1CCC[NH2+]1	REAL250004980992	0	36	0.0	-42.73	302.42	0.26	-42.47
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980993	0	35	0.0	-67.04	301.76	-1.16	-68.20
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980994	1	32	0.0	-46.94	279.44	-1.92	-48.86
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980995	1	38	0.0	-45.95	314.39	-0.23	-46.18
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980996	0	38	0.0	-72.22	323.26	-0.37	-72.59
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980997	1	35	0.0	-45.59	298.29	-1.17	-46.76
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980999	0	32	0.0	-44.16	280.45	-0.63	-44.79
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981001	0	35	0.0	-56.42	302.00	-0.08	-56.50
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981002	0	35	0.0	-44.56	297.41	-1.10	-45.66
O=C([N-]S(=O)(=O)C1=CC=C2OCCC2=C1)C1CC[NH2+]C1	REAL250004981003	0	36	0.0	-58.81	303.47	0.04	-58.77
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981004	0	38	0.0	-40.66	319.30	0.73	-39.93
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981005	0	36	0.0	-40.67	312.12	0.94	-39.73
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981006	1	32	0.0	-47.19	279.84	-1.98	-49.17
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981007	0	35	0.0	-43.04	297.34	-0.11	-43.15
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981008	1	38	0.0	-45.89	314.40	-0.23	-46.12
O=C([N-]S(=O)(=O)C1=CC=C2OCCC2=C1)[C@@H]1CCC[NH2+]1	REAL250004981009	0	36	0.0	-43.86	303.60	0.20	-43.66
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981010	1	32	0.0	-46.96	279.45	-1.92	-48.88
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981011	1	38	0.0	-46.08	314.39	-0.24	-46.32
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981012	0	35	0.0	-42.64	302.13	0.23	-42.41
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)C1	REAL250004981013	0	36	0.0	-67.01	306.58	-0.74	-67.75
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981014	1	38	0.0	-46.06	319.77	-0.41	-46.47
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981015	0	35	0.0	-43.02	297.33	-0.11	-43.13
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981016	0	35	0.0	-62.31	297.65	-1.27	-63.58
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981017	0	35	0.0	-44.56	297.41	-1.10	-45.66
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981018	0	35	0.0	-44.71	297.41	-1.10	-45.81
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CCC1	REAL250004981019	1	36	0.0	-50.89	303.59	-0.67	-51.56
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981020	0	38	0.0	-65.40	319.73	-0.43	-65.83
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981021	0	38	0.0	-42.11	312.69	-0.46	-42.57
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981022	1	35	0.0	-45.60	298.29	-1.17	-46.77
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)C[NH2+]C1	REAL250004981023	0	36	0.0	-55.35	305.02	-0.22	-55.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981024	0	34	0.0	-44.56	307.88	0.72	-43.84
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981025	0	38	0.0	-41.26	319.01	0.71	-40.55
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981026	0	38	0.0	-57.25	319.40	0.61	-56.64
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981027	0	38	0.0	-42.64	316.19	0.62	-42.02
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)C1	REAL250004981028	0	36	0.0	-65.54	306.00	-0.78	-66.32
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981029	0	38	0.0	-63.46	313.94	-0.65	-64.11
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1)C1CC1	REAL250004981030	1	36	0.0	-48.79	305.85	-0.45	-49.24
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981031	0	38	0.0	-68.78	318.93	-0.65	-69.43
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981032	0	35	0.0	-43.01	297.35	-0.12	-43.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004981033	0	36	0.0	-48.05	308.06	0.81	-47.24
O=C([N-]S(=O)(=O)C1=CC=C2OCCC2=C1)C1=CC[NH2+]C1	REAL250004981034	0	34	0.0	-65.85	297.46	-0.03	-65.88
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981035	1	36	0.0	-43.38	312.59	-0.65	-44.03
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981036	0	38	0.0	-54.09	323.69	0.77	-53.32
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981039	0	38	0.0	-43.66	315.86	-0.29	-43.95
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981040	0	38	0.0	-43.49	315.86	-0.29	-43.78
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981042	1	38	0.0	-46.04	319.79	-0.41	-46.45
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981043	0	33	0.0	-63.90	290.61	-1.19	-65.09
CCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004981044	0	41	0.0	-46.53	319.21	0.58	-45.95
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004981045	0	40	0.0	-41.14	311.53	-1.10	-42.24
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004981046	0	42	0.0	-41.62	323.16	1.20	-40.42
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1CCCCC1	REAL250004981047	0	45	0.0	-42.10	345.32	2.00	-40.10
CCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004981048	0	37	0.0	-73.23	292.35	0.27	-72.96
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C(C)[NH3+])=N1	REAL250004981049	0	35	0.0	-73.21	312.12	-1.39	-74.60
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004981050	1	40	0.0	-50.86	303.37	0.55	-50.31
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004981052	0	43	0.0	-60.58	323.44	1.74	-58.84
CCCS(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004981053	0	40	0.0	-43.46	330.26	2.84	-40.62
CCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004981054	0	40	0.0	-46.50	314.68	0.16	-46.34
CCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004981055	0	37	0.0	-65.94	293.88	1.21	-64.73
CCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004981056	0	40	0.0	-76.50	320.24	0.94	-75.56
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC	REAL250004981058	0	38	0.0	-41.54	307.86	0.36	-41.18
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004981059	0	38	0.0	-47.30	320.33	-0.38	-47.68
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004981060	0	30	0.0	-82.13	279.89	-0.64	-82.77
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC	REAL250004981061	0	38	0.0	-41.50	307.86	0.36	-41.14
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL250004981062	0	38	0.0	-70.53	316.54	1.11	-69.42
CCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004981063	0	37	0.0	-63.00	305.66	0.80	-62.20
CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004981064	0	42	0.0	-69.16	322.95	1.77	-67.39
CCCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004981065	0	42	0.0	-71.43	323.12	1.80	-69.63
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004981066	0	32	0.0	-81.30	294.15	-2.17	-83.47
CCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004981067	0	34	0.0	-39.80	287.97	0.71	-39.09
CCCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004981068	0	43	0.0	-44.54	325.25	2.31	-42.23
CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004981069	0	40	0.0	-62.65	305.83	1.46	-61.19
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004981070	1	42	0.0	-44.74	315.67	1.28	-43.46
CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004981072	0	38	0.0	-66.20	294.82	-0.58	-66.78
CCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004981073	0	39	0.0	-40.84	295.26	0.05	-40.79
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004981074	0	36	0.0	-82.81	304.49	0.40	-82.41
CCCCCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC	REAL250004981075	1	47	0.0	-44.72	376.27	2.65	-42.07
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC	REAL250004981076	1	36	0.0	-37.99	315.19	-0.38	-38.37
CCCS(=O)(=O)[N-]C(=O)CCCCC1CC[NH2+]CC1	REAL250004981078	0	45	0.0	-73.23	353.44	2.97	-70.26
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004981079	0	37	0.0	-91.20	311.67	1.42	-89.78
CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004981080	0	40	0.0	-55.93	314.71	-0.08	-56.01
CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004981081	0	37	0.0	-52.10	302.78	-0.75	-52.85
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004981082	1	36	0.0	-55.98	311.12	0.04	-55.94
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C1=CC=CC=C1	REAL250004981083	0	42	0.0	-37.51	330.06	1.93	-35.58
CCCS(=O)(=O)[N-]C(=O)CN1CCCCC([NH3+])C1=O	REAL250004981085	0	40	0.0	-64.74	324.09	-0.76	-65.50
CCCS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004981086	0	39	0.0	-68.97	305.62	0.81	-68.16
CCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004981087	0	38	0.0	-51.70	294.74	0.20	-51.50
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004981088	0	41	0.0	-39.21	304.29	0.26	-38.95
CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C([NH3+])C(C)C	REAL250004981089	0	42	0.0	-73.08	343.25	-1.77	-74.85
CCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004981090	0	37	0.0	-50.74	297.28	1.23	-49.51
CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004981091	0	40	0.0	-68.35	332.51	-1.45	-69.80
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004981092	0	39	0.0	-47.14	322.88	2.78	-44.36
CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004981093	0	37	0.0	-66.60	311.63	-0.88	-67.48
CCCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004981093	1	37	0.0	-86.08	312.80	-0.69	-86.77
CCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004981094	0	36	0.0	-75.39	316.97	0.15	-75.24
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004981095	1	37	0.0	-49.11	299.30	0.42	-48.69
CCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004981096	0	35	0.0	-82.05	299.13	1.40	-80.65
CCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004981097	0	41	0.0	-48.49	314.07	0.15	-48.34
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004981098	0	40	0.0	-72.58	322.26	2.13	-70.45
CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004981099	0	33	0.0	-52.10	275.86	-0.14	-52.24
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004981100	0	38	0.0	-84.94	330.83	-1.77	-86.71
CCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004981101	0	34	0.0	-50.95	279.20	-2.82	-53.77
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004981103	0	39	0.0	-44.64	297.66	-0.04	-44.68
CCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004981106	0	35	0.0	-59.01	281.84	0.73	-58.28
CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004981107	0	37	0.0	-37.16	303.44	1.56	-35.60
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004981112	0	38	0.0	-46.72	293.81	-0.61	-47.33
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004981113	0	37	0.0	-42.21	294.82	0.81	-41.40
CCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004981115	0	37	0.0	-47.80	303.54	-0.95	-48.75
CCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004981116	0	34	0.0	-63.82	278.21	-1.43	-65.25
CCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004981118	0	37	0.0	-71.60	305.18	1.34	-70.26
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL250004981119	0	40	0.0	-65.71	326.68	2.79	-62.92
CCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004981120	0	35	0.0	-56.20	285.65	-1.51	-57.71
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004981121	0	37	0.0	-57.12	288.91	-1.29	-58.41
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004981123	0	33	0.0	-80.36	289.10	-0.98	-81.34
CCCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004981124	0	38	0.0	-48.87	308.98	-2.18	-51.05
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004981125	0	36	0.0	-44.03	316.79	-3.93	-47.96
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C[NH3+])C=CC2=N1	REAL250004981126	0	36	0.0	-100.93	316.95	0.58	-100.35
CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004981127	0	33	0.0	-46.08	283.35	-1.54	-47.62
CCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004981128	0	37	0.0	-58.71	302.36	1.24	-57.47
CCCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004981129	0	40	0.0	-40.24	297.83	-0.47	-40.71
CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004981130	0	30	0.0	-58.23	267.14	-1.32	-59.55
CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004981131	0	37	0.0	-57.31	292.09	0.91	-56.40
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCC	REAL250004981132	0	37	0.0	-53.76	306.09	1.20	-52.56
CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004981133	0	39	0.0	-68.00	298.03	0.14	-67.86
CCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004981135	0	36	0.0	-89.19	313.56	-1.10	-90.29
CCCS(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]([NH3+])C1	REAL250004981136	0	40	0.0	-63.67	332.22	1.73	-61.94
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004981137	0	38	0.0	-88.09	317.06	1.02	-87.07
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL250004981138	0	38	0.0	-78.62	314.60	2.20	-76.42
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004981139	0	43	0.0	-43.97	319.38	2.75	-41.22
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004981140	0	45	0.0	-53.95	332.01	2.02	-51.93
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL250004981141	1	38	0.0	-39.34	311.53	1.20	-38.14
CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004981142	0	37	0.0	-83.03	310.99	-1.22	-84.25
CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004981143	0	32	0.0	-85.82	296.03	-2.08	-87.90
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004981144	0	33	0.0	-86.70	288.27	0.28	-86.42
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004981146	1	37	0.0	-39.53	308.42	2.34	-37.19
CCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004981147	0	38	0.0	-43.46	299.46	1.09	-42.37
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004981149	0	39	0.0	-42.49	324.22	1.81	-40.68
CCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004981150	0	38	0.0	-75.44	315.26	0.34	-75.10
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004981151	0	36	0.0	-40.28	303.03	1.06	-39.22
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004981152	0	33	0.0	-76.62	288.28	0.27	-76.35
CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004981158	0	37	0.0	-65.46	297.18	1.31	-64.15
CCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004981160	0	37	0.0	-51.83	289.24	-1.24	-53.07
CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004981162	1	33	0.0	-47.46	292.01	-0.80	-48.26
CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004981164	1	33	0.0	-47.47	292.01	-0.80	-48.27
CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004981165	0	39	0.0	-68.08	310.28	1.39	-66.69
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004981166	1	37	0.0	-42.36	302.56	2.90	-39.46
CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004981168	0	39	0.0	-70.72	310.44	1.42	-69.30
CCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004981169	0	37	0.0	-69.92	304.57	0.32	-69.60
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C1CC[NH2+]CC1	REAL250004981170	0	41	0.0	-84.37	331.72	3.06	-81.31
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004981172	0	36	0.0	-59.38	304.30	0.70	-58.68
CCCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004981174	0	39	0.0	-65.29	325.34	1.78	-63.51
CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004981176	0	33	0.0	-51.14	286.28	0.22	-50.92
CCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004981177	0	34	0.0	-39.78	279.38	-1.44	-41.22
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004981178	1	29	0.0	-80.37	274.53	-2.84	-83.21
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004981183	0	39	0.0	-42.46	324.25	1.80	-40.66
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004981185	0	36	0.0	-42.97	309.60	0.04	-42.93
C=CCC1(C(=O)[N-]S(=O)(=O)CCC)CCC[NH2+]1	REAL250004981187	0	37	0.0	-44.59	300.19	1.76	-42.83
CCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004981189	0	42	0.0	-50.73	310.45	0.70	-50.03
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004981194	0	37	0.0	-59.78	302.48	2.58	-57.20
CCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004981195	0	37	0.0	-41.99	307.21	-0.29	-42.28
CCCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004981196	0	39	0.0	-61.35	321.05	-2.95	-64.30
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004981197	0	39	0.0	-42.48	324.23	1.81	-40.67
CCCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004981199	0	39	0.0	-37.71	313.46	1.60	-36.11
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004981200	0	37	0.0	-78.92	308.42	2.33	-76.59
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004981201	0	37	0.0	-70.72	302.82	2.27	-68.45
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004981202	1	42	0.0	-44.09	327.56	1.13	-42.96
CCCS(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004981205	0	38	0.0	-69.58	314.68	-0.47	-70.05
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004981207	0	33	0.0	-71.04	279.43	0.05	-70.99
CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004981208	0	37	0.0	-46.48	304.31	1.63	-44.85
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004981209	0	31	0.0	-69.27	278.61	-2.51	-71.78
CCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004981211	0	41	0.0	-39.00	317.64	1.65	-37.35
CCCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004981212	1	36	0.0	-44.66	308.17	-0.30	-44.96
CCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004981213	0	37	0.0	-54.84	304.10	-1.03	-55.87
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004981214	1	38	0.0	-43.74	304.16	-0.10	-43.84
CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004981217	0	34	0.0	-69.01	282.30	-0.75	-69.76
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004981218	0	32	0.0	-84.64	287.83	-3.32	-87.96
CCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004981219	0	37	0.0	-38.02	309.86	2.22	-35.80
CCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004981222	0	34	0.0	-44.93	276.42	-1.56	-46.49
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004981224	0	34	0.0	-81.49	291.36	1.56	-79.93
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004981225	0	34	0.0	-79.37	300.47	1.43	-77.94
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL250004981227	0	40	0.0	-59.69	322.67	2.71	-56.98
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004981228	0	38	0.0	-39.83	294.92	-0.19	-40.02
CCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004981230	0	40	0.0	-61.60	325.89	1.02	-60.58
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004981232	0	33	0.0	-43.05	279.78	0.32	-42.73
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004981233	0	32	0.0	-68.30	283.61	-1.56	-69.86
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004981235	0	35	0.0	-84.15	309.33	-2.56	-86.71
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004981236	0	36	0.0	-85.43	305.95	1.01	-84.42
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004981240	1	38	0.0	-44.62	307.84	0.04	-44.58
CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004981241	0	37	0.0	-60.93	286.65	0.80	-60.13
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004981242	0	38	0.0	-39.86	294.93	-0.20	-40.06
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004981243	0	42	0.0	-44.40	346.27	2.60	-41.80
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004981244	0	42	0.0	-44.46	346.28	2.60	-41.86
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004981245	0	43	0.0	-80.39	335.20	1.26	-79.13
CCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004981246	0	39	0.0	-38.70	311.99	1.30	-37.40
CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004981247	0	40	0.0	-58.37	315.87	2.06	-56.31
CCCS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004981248	0	43	0.0	-66.35	323.21	1.96	-64.39
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004981249	1	39	0.0	-50.54	299.71	0.38	-50.16
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004981251	1	34	0.0	-45.04	282.00	-2.62	-47.66
CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004981252	0	34	0.0	-43.51	296.81	0.84	-42.67
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004981253	0	38	0.0	-41.18	299.54	-0.04	-41.22
CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004981254	0	39	0.0	-57.85	310.51	1.67	-56.18
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004981255	0	36	0.0	-89.12	309.78	1.07	-88.05
CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004981256	1	35	0.0	-54.25	302.74	-1.22	-55.47
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004981257	0	34	0.0	-81.67	300.48	1.40	-80.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL250004981259	0	38	0.0	-47.35	308.79	1.18	-46.17
CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004981260	0	39	0.0	-63.42	310.14	0.50	-62.92
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004981262	0	35	0.0	-43.32	298.02	-1.14	-44.46
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004981264	0	40	0.0	-81.81	331.78	2.70	-79.11
CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004981266	0	32	0.0	-43.24	279.10	-3.10	-46.34
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCCC1	REAL250004981267	0	45	0.0	-40.40	332.52	1.71	-38.69
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004981268	0	39	0.0	-61.17	295.36	0.70	-60.47
CCCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004981269	0	37	0.0	-77.15	309.83	-1.21	-78.36
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004981270	0	32	0.0	-75.79	283.30	-1.53	-77.32
CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004981271	0	36	0.0	-69.96	310.48	-2.34	-72.30
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004981274	1	32	0.0	-77.58	291.97	-2.02	-79.60
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004981275	0	37	0.0	-54.75	296.98	-1.56	-56.31
CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004981276	0	39	0.0	-57.91	310.51	1.67	-56.24
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004981277	1	39	0.0	-51.68	308.90	0.14	-51.54
CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004981279	0	35	0.0	-74.11	294.66	-2.26	-76.37
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004981280	1	34	0.0	-55.42	286.42	-2.52	-57.94
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004981281	0	39	0.0	-58.27	298.16	0.10	-58.17
CCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004981282	0	39	0.0	-72.12	308.00	1.01	-71.11
CCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004981283	0	39	0.0	-53.08	308.32	0.60	-52.48
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004981284	0	33	0.0	-62.74	283.09	0.03	-62.71
CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004981285	0	34	0.0	-75.35	283.05	-1.66	-77.01
CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004981286	0	34	0.0	-74.44	288.64	0.54	-73.90
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1CCCCC1	REAL250004981287	0	45	0.0	-42.12	345.34	2.00	-40.12
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004981291	0	37	0.0	-59.90	295.67	0.82	-59.08
CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004981292	0	40	0.0	-66.69	311.15	-1.60	-68.29
CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004981293	0	40	0.0	-81.45	325.26	-0.02	-81.47
CCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004981294	0	39	0.0	-53.63	310.95	1.02	-52.61
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004981296	1	40	0.0	-43.77	319.91	1.07	-42.70
CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004981297	0	37	0.0	-68.93	299.37	-2.16	-71.09
CCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004981298	0	39	0.0	-56.99	309.33	1.16	-55.83
CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004981300	0	37	0.0	-52.44	302.28	-0.78	-53.22
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004981301	1	40	0.0	-48.51	299.27	-1.36	-49.87
CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004981302	1	34	0.0	-50.83	282.07	-4.28	-55.11
CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004981303	0	39	0.0	-38.40	304.64	1.35	-37.05
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004981304	0	40	0.0	-60.50	303.22	1.48	-59.02
CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004981305	0	39	0.0	-37.60	324.39	2.71	-34.89
CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]CC	REAL250004981306	0	42	0.0	-43.91	345.59	3.78	-40.13
CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004981307	1	42	0.0	-44.11	327.56	1.13	-42.98
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004981312	0	34	0.0	-65.68	287.62	-1.42	-67.10
CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004981313	0	37	0.0	-81.20	292.92	-0.04	-81.24
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004981314	0	42	0.0	-42.12	328.72	1.41	-40.71
CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004981315	0	30	0.0	-45.43	273.25	-0.76	-46.19
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004981316	1	40	0.0	-38.54	319.71	-0.36	-38.90
CCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004981317	0	34	0.0	-69.02	287.82	-0.39	-69.41
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004981318	0	36	0.0	-43.93	309.44	1.13	-42.80
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004981319	0	37	0.0	-60.16	300.65	1.21	-58.95
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004981320	0	43	0.0	-52.18	338.10	2.69	-49.49
CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004981321	0	37	0.0	-43.27	286.58	0.91	-42.36
CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004981324	0	37	0.0	-58.43	295.04	-0.25	-58.68
CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004981325	0	40	0.0	-38.21	319.04	2.01	-36.20
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004981326	0	37	0.0	-39.70	294.33	1.19	-38.51
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004981328	0	42	0.0	-40.19	320.23	1.31	-38.88
CCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C2=CC=CC=C21	REAL250004981329	0	40	0.0	-78.72	319.20	2.38	-76.34
CCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004981330	0	39	0.0	-73.28	301.62	0.09	-73.19
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004981331	0	37	0.0	-38.59	303.84	1.49	-37.10
CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004981332	0	43	0.0	-45.63	331.78	2.67	-42.96
CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CC[NH2+]CC1	REAL250004981334	0	45	0.0	-57.92	328.78	2.92	-55.00
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004981335	1	33	0.0	-50.80	282.76	-0.48	-51.28
C=CCOCC1(C(=O)[N-]S(=O)(=O)CCC)CC[NH2+]C1	REAL250004981336	0	41	0.0	-55.37	336.45	0.78	-54.59
CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004981337	1	34	0.0	-48.65	285.92	-2.55	-51.20
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004981338	0	40	0.0	-60.58	313.87	1.52	-59.06
CCCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004981339	0	43	0.0	-41.83	328.64	2.15	-39.68
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004981341	1	37	0.0	-46.37	299.80	-1.81	-48.18
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004981342	1	36	0.0	-62.49	307.42	-1.07	-63.56
CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004981343	0	34	0.0	-39.05	285.39	-0.49	-39.54
CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=C(Cl)S1	REAL250004981344	0	30	0.0	-68.31	293.69	-0.21	-68.52
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004981345	0	33	0.0	-40.25	278.39	0.37	-39.88
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004981346	0	43	0.0	-76.15	328.70	2.00	-74.15
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCC)C[NH2+]C1	REAL250004981347	0	34	0.0	-59.08	285.00	-0.09	-59.17
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004981348	0	37	0.0	-85.14	308.43	2.33	-82.81
CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004981349	0	39	0.0	-60.20	305.94	0.94	-59.26
C=CC1(CC(=O)[N-]S(=O)(=O)CCC)CC[NH2+]CC1	REAL250004981351	0	40	0.0	-66.03	305.03	1.16	-64.87
CCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004981352	0	40	0.0	-41.11	313.26	1.60	-39.51
CCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004981353	0	32	0.0	-45.46	290.77	0.49	-44.97
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004981354	0	40	0.0	-42.64	312.31	1.60	-41.04
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004981355	0	40	0.0	-38.91	315.03	1.89	-37.02
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004981356	0	40	0.0	-63.88	325.20	2.05	-61.83
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004981358	1	40	0.0	-45.12	305.06	1.15	-43.97
CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004981359	0	32	0.0	-51.87	283.49	-1.84	-53.71
C=CCC1(C(=O)[N-]S(=O)(=O)CCC)CCC[NH2+]CC1	REAL250004981360	0	43	0.0	-47.23	316.31	2.53	-44.70
CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004981361	0	37	0.0	-40.70	299.34	1.13	-39.57
CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004981363	0	33	0.0	-52.73	276.13	0.05	-52.68
CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004981366	0	40	0.0	-54.30	306.58	1.42	-52.88
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004981367	1	33	0.0	-49.49	284.45	-0.67	-50.16
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004981369	0	38	0.0	-47.29	320.33	-0.38	-47.67
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004981370	0	38	0.0	-71.01	313.71	1.84	-69.17
CCCS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004981371	0	43	0.0	-49.94	319.74	1.47	-48.47
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004981372	0	39	0.0	-80.00	309.22	0.39	-79.61
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004981373	0	37	0.0	-77.22	308.60	1.07	-76.15
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004981374	1	39	0.0	-49.11	285.51	0.40	-48.71
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004981375	0	42	0.0	-52.24	316.14	1.48	-50.76
CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004981377	0	36	0.0	-52.26	313.90	-0.52	-52.78
CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004981378	0	37	0.0	-45.01	287.02	1.06	-43.95
CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004981379	0	34	0.0	-68.02	287.65	-0.42	-68.44
CCCS(=O)(=O)[N-]C(=O)CCCCCCCCC[NH3+]	REAL250004981381	0	47	0.0	-78.16	379.76	2.68	-75.48
C#CCC1(C(=O)[N-]S(=O)(=O)CCC)CC[NH2+]CC1	REAL250004981382	0	38	0.0	-55.54	305.77	1.89	-53.65
CCCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004981385	0	41	0.0	-43.25	320.37	-0.23	-43.48
CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2(C)C	REAL250004981386	0	41	0.0	-75.75	326.82	-1.20	-76.95
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004981389	1	39	0.0	-57.18	313.65	0.29	-56.89
CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004981390	0	38	0.0	-74.79	312.78	-1.66	-76.45
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004981392	1	32	0.0	-38.39	280.43	-1.88	-40.27
CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004981394	0	40	0.0	-58.66	319.86	1.94	-56.72
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C[NH3+])=C1	REAL250004981397	0	40	0.0	-77.33	338.57	2.22	-75.11
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C[NH3+])C=C1	REAL250004981398	0	40	0.0	-85.53	338.57	2.23	-83.30
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004981400	0	37	0.0	-61.07	308.49	0.37	-60.70
CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004981402	0	37	0.0	-43.47	287.19	0.62	-42.85
CCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004981403	0	37	0.0	-69.90	290.99	1.67	-68.23
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004981405	0	37	0.0	-62.58	295.10	0.85	-61.73
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004981406	0	39	0.0	-60.89	322.65	1.51	-59.38
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004981408	1	37	0.0	-50.19	293.90	0.19	-50.00
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004981409	0	36	0.0	-76.98	310.65	0.87	-76.11
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004981410	0	40	0.0	-37.77	326.51	3.07	-34.70
CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004981412	0	40	0.0	-71.73	317.30	0.56	-71.17
CCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]CC1	REAL250004981413	0	43	0.0	-53.05	320.10	0.31	-52.74
CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004981414	0	43	0.0	-54.92	326.74	2.70	-52.22
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004981415	1	41	0.0	-54.08	320.62	-1.41	-55.49
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004981416	0	34	0.0	-49.25	280.50	-2.24	-51.49
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004981417	0	41	0.0	-71.24	326.39	2.29	-68.95
CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004981418	0	33	0.0	-69.72	284.49	-0.26	-69.98
CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004981419	0	39	0.0	-57.43	308.42	0.92	-56.51
CCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004981420	0	38	0.0	-55.60	300.45	0.33	-55.27
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004981421	0	39	0.0	-57.75	302.51	1.25	-56.50
CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004981422	0	40	0.0	-40.21	315.37	1.86	-38.35
CCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004981423	0	37	0.0	-59.35	299.87	0.87	-58.48
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004981424	1	39	0.0	-45.33	315.45	0.40	-44.93
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004981425	1	40	0.0	-47.84	317.88	1.25	-46.59
CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004981426	0	40	0.0	-46.35	301.50	0.41	-45.94
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004981429	0	40	0.0	-56.69	320.62	0.79	-55.90
CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004981430	0	36	0.0	-48.15	288.86	0.42	-47.73
CCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004981431	0	40	0.0	-82.71	310.92	0.34	-82.37
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004981432	0	37	0.0	-43.38	294.14	1.28	-42.10
CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004981433	0	38	0.0	-70.40	298.51	1.66	-68.74
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004981434	0	41	0.0	-58.77	321.33	-0.77	-59.54
CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004981435	0	41	0.0	-80.71	319.76	-0.98	-81.69
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004981437	1	39	0.0	-46.45	323.08	-1.24	-47.69
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004981438	1	36	0.0	-46.61	302.81	-2.00	-48.61
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004981439	1	40	0.0	-47.05	318.69	-1.26	-48.31
CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004981440	0	33	0.0	-57.11	284.81	-4.94	-62.05
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004981441	0	34	0.0	-66.47	284.62	-2.58	-69.05
CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004981442	0	43	0.0	-51.57	330.12	2.02	-49.55
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004981443	1	38	0.0	-41.88	297.07	-0.05	-41.93
CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=C1OC	REAL250004981444	0	37	0.0	-87.36	315.60	0.67	-86.69
CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004981446	0	33	0.0	-42.86	282.26	0.29	-42.57
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004981447	0	40	0.0	-53.34	305.74	0.35	-52.99
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCC2[NH3+]	REAL250004981448	0	40	0.0	-88.80	325.53	2.06	-86.74
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004981449	0	37	0.0	-77.61	303.43	-2.04	-79.65
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004981450	0	40	0.0	-60.21	308.79	1.21	-59.00
CCCS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004981452	0	43	0.0	-53.03	318.98	1.55	-51.48
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004981453	0	37	0.0	-70.89	310.42	-0.15	-71.04
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004981454	0	37	0.0	-78.42	319.58	0.66	-77.76
CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004981455	0	36	0.0	-62.21	292.13	0.71	-61.50
CCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004981456	0	39	0.0	-76.79	301.11	0.09	-76.70
CCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004981457	0	37	0.0	-71.10	308.24	-1.58	-72.68
CCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004981458	0	39	0.0	-73.99	307.61	0.24	-73.75
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C(C)(C)C)C1	REAL250004981459	0	45	0.0	-62.03	339.08	1.95	-60.08
CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004981463	0	32	0.0	-82.39	284.21	-1.63	-84.02
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004981464	0	37	0.0	-54.90	302.72	2.23	-52.67
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004981465	0	39	0.0	-51.72	322.85	2.12	-49.60
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004981466	0	40	0.0	-58.00	297.10	0.79	-57.21
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004981467	0	43	0.0	-55.15	314.88	1.75	-53.40
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004981468	0	38	0.0	-37.20	305.58	-0.41	-37.61
CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004981469	1	40	0.0	-45.68	301.15	0.91	-44.77
CCCS(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004981470	0	41	0.0	-74.95	317.90	-1.09	-76.04
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004981471	1	37	0.0	-56.62	311.29	0.45	-56.17
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004981472	0	39	0.0	-54.01	306.80	0.51	-53.50
CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004981473	0	37	0.0	-59.96	293.36	1.34	-58.62
CCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004981475	0	37	0.0	-70.60	296.95	-0.89	-71.49
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004981476	0	37	0.0	-42.68	283.20	0.28	-42.40
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004981477	0	43	0.0	-79.64	334.88	1.28	-78.36
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004981478	0	40	0.0	-74.22	315.08	1.69	-72.53
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004981479	0	37	0.0	-59.19	305.64	-0.22	-59.41
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004981480	0	37	0.0	-42.54	297.83	1.96	-40.58
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004981484	1	40	0.0	-45.79	301.16	0.94	-44.85
CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004981485	0	43	0.0	-60.20	317.24	1.04	-59.16
CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004981486	1	34	0.0	-54.45	286.13	-0.10	-54.55
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004981488	0	36	0.0	-69.16	312.79	-0.99	-70.15
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004981489	0	39	0.0	-89.06	322.21	1.29	-87.77
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH2+]C)C(C)=C1	REAL250004981490	0	42	0.0	-82.18	343.96	3.17	-79.01
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004981491	0	37	0.0	-63.58	302.70	-1.04	-64.62
CCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004981492	0	37	0.0	-71.86	303.75	-1.91	-73.77
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004981493	0	39	0.0	-49.26	321.73	2.17	-47.09
CCCS(=O)(=O)[N-]C(=O)C1COC2(C1)CC[NH2+]CC2	REAL250004981494	0	41	0.0	-67.61	323.48	0.15	-67.46
CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CCC1(F)F	REAL250004981495	0	39	0.0	-59.20	305.79	1.21	-57.99
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004981496	0	38	0.0	-42.77	303.35	-0.07	-42.84
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004981497	0	34	0.0	-47.87	276.69	-0.82	-48.69
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004981498	0	37	0.0	-68.25	294.15	0.85	-67.40
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004981500	0	38	0.0	-41.44	303.52	0.09	-41.35
CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004981501	0	40	0.0	-63.09	309.90	1.46	-61.63
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004981502	1	32	0.0	-50.25	286.91	-0.88	-51.13
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004981503	1	32	0.0	-79.62	291.56	-2.09	-81.71
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004981504	0	37	0.0	-56.28	301.22	0.82	-55.46
CCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004981505	0	39	0.0	-42.41	296.18	1.79	-40.62
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL250004981506	0	40	0.0	-55.67	328.41	2.65	-53.02
CCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004981507	0	37	0.0	-44.54	298.33	1.59	-42.95
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004981508	0	34	0.0	-43.84	271.31	-2.69	-46.53
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004981510	0	38	0.0	-83.94	316.58	1.11	-82.83
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004981512	0	39	0.0	-67.50	302.84	0.73	-66.77
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004981513	1	37	0.0	-46.07	297.20	0.70	-45.37
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004981514	1	34	0.0	-43.50	277.35	0.67	-42.83
CCCS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004981516	0	43	0.0	-45.19	318.70	2.18	-43.01
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC[NH3+])S1	REAL250004981519	0	35	0.0	-82.77	313.48	-1.27	-84.04
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004981520	0	37	0.0	-69.74	300.40	1.07	-68.67
CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004981521	0	40	0.0	-58.22	306.82	1.68	-56.54
CCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004981522	0	32	0.0	-63.41	294.68	-1.92	-65.33
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004981523	1	29	0.0	-77.82	274.97	-2.60	-80.42
CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004981524	0	33	0.0	-69.15	287.75	-1.64	-70.79
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004981525	0	42	0.0	-54.78	326.89	1.78	-53.00
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004981526	0	41	0.0	-53.24	314.64	0.81	-52.43
CCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004981528	0	40	0.0	-71.20	326.01	1.04	-70.16
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=C(C)C=C1	REAL250004981529	0	42	0.0	-71.45	345.92	2.11	-69.34
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004981531	0	40	0.0	-72.83	314.77	1.72	-71.11
CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004981532	0	40	0.0	-72.71	322.25	2.11	-70.60
CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004981533	0	32	0.0	-85.76	287.21	-1.62	-87.38
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004981534	0	35	0.0	-41.85	297.94	-0.74	-42.59
CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004981535	0	37	0.0	-58.28	306.00	0.38	-57.90
CCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004981537	0	34	0.0	-68.72	283.70	-2.63	-71.35
CCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004981538	0	37	0.0	-59.25	296.46	-2.02	-61.27
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004981539	0	41	0.0	-84.24	326.97	-0.91	-85.15
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004981540	0	38	0.0	-61.37	322.41	0.45	-60.92
CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004981541	0	37	0.0	-59.94	292.15	0.25	-59.69
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CC[NH3+])=N1	REAL250004981542	0	35	0.0	-84.88	313.08	-1.33	-86.21
CCCS(=O)(=O)[N-]C(=O)C1CCC(C[NH2+]CC)CC1	REAL250004981543	0	45	0.0	-74.06	352.65	3.12	-70.94
CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004981544	0	41	0.0	-64.90	327.74	1.00	-63.90
CCCS(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004981545	0	41	0.0	-77.76	322.41	-1.72	-79.48
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)[NH3+])S1	REAL250004981546	0	35	0.0	-75.58	311.62	-1.37	-76.95
CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004981547	0	37	0.0	-56.07	293.40	0.90	-55.17
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004981548	0	39	0.0	-70.79	310.79	-1.70	-72.49
CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004981549	0	42	0.0	-62.99	315.10	1.48	-61.51
CCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004981550	0	37	0.0	-92.67	306.25	1.40	-91.27
CCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004981551	0	35	0.0	-45.23	282.09	-1.64	-46.87
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C(OC)=C1	REAL250004981554	0	37	0.0	-80.79	316.33	-0.37	-81.16
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004981555	0	37	0.0	-64.40	297.42	-0.01	-64.41
CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004981556	0	36	0.0	-61.50	293.75	0.74	-60.76
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004981557	0	37	0.0	-52.19	305.00	0.54	-51.65
CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004981558	1	31	0.0	-70.11	274.22	-0.41	-70.52
CCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004981559	0	37	0.0	-67.36	299.62	0.25	-67.11
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004981560	0	41	0.0	-55.97	317.98	-0.02	-55.99
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004981561	0	37	0.0	-59.52	298.86	-0.12	-59.64
CCCS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004981563	0	33	0.0	-51.69	288.74	0.07	-51.62
CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004981564	0	37	0.0	-70.59	287.08	1.07	-69.52
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004981565	0	36	0.0	-53.03	298.24	0.38	-52.65
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004981567	0	39	0.0	-54.67	309.07	0.94	-53.73
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004981568	0	33	0.0	-77.76	281.16	-0.86	-78.62
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004981569	0	33	0.0	-68.96	282.41	-0.81	-69.77
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004981570	0	38	0.0	-59.70	307.89	0.43	-59.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004981571	0	33	0.0	-37.25	285.26	0.34	-36.91
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004981572	0	36	0.0	-41.16	299.37	-1.90	-43.06
CCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004981573	0	37	0.0	-51.74	292.37	0.08	-51.66
CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL250004981575	0	37	0.0	-80.52	307.28	-0.26	-80.78
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004981576	1	37	0.0	-46.23	296.31	-1.62	-47.85
CCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004981577	0	41	0.0	-81.04	324.52	-2.18	-83.22
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](S(C)(=O)=O)C[NH2+]1	REAL250004981579	0	36	0.0	-55.63	312.62	-3.23	-58.86
CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004981580	1	34	0.0	-39.25	278.79	-1.18	-40.43
CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004981581	0	38	0.0	-77.62	309.35	-1.71	-79.33
CCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004981582	0	37	0.0	-42.88	303.50	-0.83	-43.71
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004981583	0	37	0.0	-41.11	306.90	-0.68	-41.79
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004981584	1	37	0.0	-48.45	295.01	0.83	-47.62
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004981585	0	33	0.0	-81.12	292.83	-1.82	-82.94
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004981586	0	45	0.0	-45.77	353.23	-0.17	-45.94
CCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004981587	1	39	0.0	-42.77	319.96	-1.52	-44.29
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004981588	1	39	0.0	-42.79	319.96	-1.52	-44.31
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981589	0	39	0.0	-40.73	320.39	-1.17	-41.90
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004981590	0	37	0.0	-38.49	305.66	-0.52	-39.01
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981591	0	39	0.0	-40.73	320.40	-1.17	-41.90
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004981592	0	41	0.0	-71.29	326.38	-0.48	-71.77
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004981593	0	40	0.0	-36.73	322.33	0.21	-36.52
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004981594	0	38	0.0	-69.83	316.72	-1.07	-70.90
CCOCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004981595	0	40	0.0	-46.39	319.31	0.06	-46.33
CCOCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004981596	0	38	0.0	-46.07	310.50	-0.28	-46.35
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004981598	0	35	0.0	-46.74	295.97	-1.07	-47.81
CCOCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004981599	0	38	0.0	-44.91	310.97	-0.48	-45.39
CCOCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004981600	0	41	0.0	-64.04	327.90	0.46	-63.58
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981601	1	37	0.0	-44.25	315.62	-1.45	-45.70
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981602	0	42	0.0	-40.82	341.89	-0.39	-41.21
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004981603	0	34	0.0	-79.20	313.92	-1.39	-80.59
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981604	0	42	0.0	-40.81	341.89	-0.39	-41.20
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004981605	0	40	0.0	-57.65	328.72	0.22	-57.43
CCOCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004981606	0	38	0.0	-39.04	322.00	-0.04	-39.08
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004981607	0	37	0.0	-54.52	301.61	-1.00	-55.52
CCOCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004981608	0	38	0.0	-70.33	310.60	0.07	-70.26
CCOCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004981609	0	36	0.0	-65.95	298.48	-2.15	-68.10
CCOCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004981610	0	42	0.0	-48.39	328.65	-1.39	-49.78
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004981611	0	43	0.0	-42.31	327.42	-0.83	-43.14
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004981612	0	40	0.0	-58.21	322.59	-0.64	-58.85
CCOCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004981613	0	41	0.0	-50.76	336.81	-1.50	-52.26
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004981614	1	40	0.0	-54.94	345.10	-0.70	-55.64
CCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004981615	0	34	0.0	-47.01	292.92	-2.28	-49.29
CCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004981616	0	36	0.0	-39.81	293.48	-2.11	-41.92
CCOCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004981617	0	35	0.0	-76.55	300.61	-1.72	-78.27
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004981619	0	37	0.0	-43.96	307.46	-1.29	-45.25
CCOCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004981620	0	42	0.0	-42.30	328.26	-0.65	-42.95
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004981621	0	45	0.0	-38.49	338.32	-0.48	-38.97
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004981622	1	37	0.0	-49.94	323.62	-1.48	-51.42
CCOCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004981623	0	40	0.0	-65.72	321.29	-1.16	-66.88
CCOCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004981624	0	41	0.0	-68.76	331.40	0.54	-68.22
CCOCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004981625	0	40	0.0	-43.89	319.98	0.53	-43.36
CCOCCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004981626	0	37	0.0	-57.81	310.67	-0.57	-58.38
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004981627	0	34	0.0	-75.04	305.55	-2.38	-77.42
CCOCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004981629	0	40	0.0	-73.42	350.99	-0.60	-74.02
CCOCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004981630	0	37	0.0	-67.32	310.98	-2.83	-70.15
CCOCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004981631	0	37	0.0	-57.14	311.57	-1.57	-58.71
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004981632	0	38	0.0	-80.51	321.70	-1.00	-81.51
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004981633	1	41	0.0	-50.70	332.07	-0.47	-51.17
CCOCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004981634	0	39	0.0	-79.25	333.16	0.65	-78.60
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004981635	0	45	0.0	-47.04	348.10	-0.60	-47.64
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004981636	0	40	0.0	-54.57	325.60	-0.10	-54.67
CCOCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004981637	0	37	0.0	-68.67	310.83	-1.57	-70.24
CCOCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004981638	0	37	0.0	-61.13	309.51	-0.76	-61.89
CCOCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004981639	0	38	0.0	-49.35	313.23	-3.56	-52.91
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004981641	0	37	0.0	-38.21	301.45	-1.55	-39.76
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004981642	0	40	0.0	-66.08	325.01	-1.12	-67.20
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004981643	0	40	0.0	-45.18	314.11	-1.14	-46.32
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004981644	0	40	0.0	-55.83	318.46	-1.34	-57.17
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004981645	0	43	0.0	-44.66	331.22	-0.58	-45.24
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004981646	0	40	0.0	-66.97	325.85	-1.06	-68.03
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004981647	0	40	0.0	-61.14	325.37	-0.06	-61.20
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004981648	0	34	0.0	-55.48	289.68	-2.18	-57.66
CCOCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004981650	0	39	0.0	-57.28	315.87	-0.01	-57.29
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004981651	0	41	0.0	-36.04	337.47	0.81	-35.23
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004981652	0	41	0.0	-41.24	328.85	0.06	-41.18
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004981653	0	41	0.0	-45.64	337.56	-1.70	-47.34
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004981654	0	38	0.0	-61.36	312.25	-2.16	-63.52
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004981655	0	35	0.0	-42.73	291.44	-0.95	-43.68
CCOCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004981656	0	41	0.0	-69.41	339.21	0.59	-68.82
CCOCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004981657	0	39	0.0	-55.07	319.64	-2.23	-57.30
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004981658	0	41	0.0	-54.61	322.94	-2.03	-56.64
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004981659	0	35	0.0	-45.03	292.56	-2.42	-47.45
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004981661	0	37	0.0	-77.57	323.13	-1.72	-79.29
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004981662	0	37	0.0	-45.19	317.39	-2.29	-47.48
CCOCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004981663	0	40	0.0	-51.44	338.40	0.72	-50.72
CCOCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004981664	0	41	0.0	-56.66	336.39	0.49	-56.17
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004981665	1	33	0.0	-55.19	296.14	-5.93	-61.12
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004981666	0	34	0.0	-57.40	301.17	-2.06	-59.46
CCOCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004981667	0	41	0.0	-55.76	326.09	0.18	-55.58
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981668	0	41	0.0	-52.06	340.12	0.45	-51.61
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004981669	0	43	0.0	-66.07	332.06	-0.61	-66.68
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004981670	0	35	0.0	-43.44	290.35	-0.97	-44.41
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004981671	0	40	0.0	-51.96	325.87	-0.22	-52.18
CCOCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004981672	0	38	0.0	-69.36	312.68	0.03	-69.33
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004981673	0	38	0.0	-57.21	304.85	-0.68	-57.89
CCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004981674	0	38	0.0	-45.31	311.25	0.02	-45.29
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004981675	0	34	0.0	-40.01	286.16	-1.33	-41.34
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004981676	0	37	0.0	-63.45	304.39	-0.76	-64.21
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004981679	0	37	0.0	-83.90	322.30	-0.46	-84.36
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004981680	0	37	0.0	-58.59	304.25	-0.80	-59.39
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004981681	1	36	0.0	-43.28	297.42	-1.83	-45.11
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004981682	1	39	0.0	-42.78	319.96	-1.52	-44.30
CCOCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004981683	0	36	0.0	-69.18	306.29	-1.97	-71.15
CCOCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004981686	0	42	0.0	-42.41	333.49	0.34	-42.07
CCOCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004981688	0	42	0.0	-73.29	349.29	-0.41	-73.70
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004981690	1	37	0.0	-49.78	305.20	-1.70	-51.48
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004981691	0	37	0.0	-74.55	322.31	-0.47	-75.02
CCOCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004981692	0	39	0.0	-71.06	327.79	-1.19	-72.25
CCOCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004981697	0	40	0.0	-61.56	322.04	-0.07	-61.63
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004981698	0	35	0.0	-40.86	295.48	-0.70	-41.56
CCOCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004981700	1	37	0.0	-47.30	305.87	-1.21	-48.51
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981701	1	39	0.0	-45.93	318.25	-1.40	-47.33
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004981702	0	34	0.0	-52.89	285.54	-1.55	-54.44
CCOCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004981703	0	41	0.0	-61.64	332.57	0.50	-61.14
CCOCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004981704	0	34	0.0	-64.07	300.71	-5.70	-69.77
CCOCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004981705	0	39	0.0	-61.21	317.79	-2.91	-64.12
CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004981706	0	37	0.0	-40.09	316.84	0.17	-39.92
CCOCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004981707	0	40	0.0	-58.05	318.48	-1.31	-59.36
CCOCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004981708	0	37	0.0	-50.23	316.70	-0.12	-50.35
CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004981710	0	36	0.0	-38.17	302.33	-0.87	-39.04
CCOCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004981711	0	39	0.0	-50.37	323.89	-0.30	-50.67
CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004981712	0	34	0.0	-38.18	295.15	-0.68	-38.86
CCOCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004981713	0	41	0.0	-50.88	323.27	-1.99	-52.87
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004981714	0	37	0.0	-38.72	304.36	-0.50	-39.22
CCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004981715	1	37	0.0	-46.54	326.04	-1.54	-48.08
CCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004981716	1	36	0.0	-43.25	297.42	-1.84	-45.09
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004981717	0	34	0.0	-40.18	285.48	-1.33	-41.51
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004981719	0	37	0.0	-38.74	304.36	-0.50	-39.24
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004981720	1	37	0.0	-46.53	326.04	-1.54	-48.07
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004981721	1	36	0.0	-43.67	296.11	-2.17	-45.84
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004981722	1	39	0.0	-43.43	315.44	-1.19	-44.62
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004981723	0	35	0.0	-68.15	298.28	-0.72	-68.87
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004981724	0	37	0.0	-38.01	305.91	-0.46	-38.47
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004981725	0	43	0.0	-65.92	344.31	0.64	-65.28
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004981726	0	35	0.0	-61.68	296.45	-2.07	-63.75
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004981727	0	34	0.0	-63.87	289.63	-2.35	-66.22
CCOCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004981728	0	43	0.0	-68.49	344.47	0.67	-67.82
CCOCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004981729	0	41	0.0	-67.75	338.60	-0.42	-68.17
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981730	1	36	0.0	-43.37	302.81	-2.01	-45.38
CCOCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004981731	1	32	0.0	-39.54	287.24	-1.52	-41.06
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004981732	1	37	0.0	-45.67	314.98	-3.71	-49.38
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981733	1	39	0.0	-43.46	324.30	-1.23	-44.69
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004981735	0	40	0.0	-48.81	321.98	-0.09	-48.90
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004981736	0	40	0.0	-52.41	318.10	-0.41	-52.82
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004981737	0	40	0.0	-42.72	318.08	-0.16	-42.88
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004981738	0	37	0.0	-53.97	304.92	-1.05	-55.02
CCOCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004981739	0	40	0.0	-48.67	319.51	0.23	-48.44
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004981741	0	40	0.0	-74.61	324.99	-1.11	-75.72
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004981742	0	40	0.0	-58.01	318.46	-1.31	-59.32
CCOCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004981743	0	39	0.0	-40.43	315.55	-1.42	-41.85
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004981745	1	34	0.0	-48.81	287.03	-2.23	-51.04
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004981747	0	37	0.0	-44.69	304.39	-0.59	-45.28
CCOCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004981748	0	38	0.0	-38.90	313.41	-2.19	-41.09
CCOCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004981751	0	34	0.0	-60.28	297.10	-3.21	-63.49
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004981752	1	33	0.0	-77.77	308.55	-3.58	-81.35
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004981753	0	39	0.0	-60.80	318.89	-1.80	-62.60
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004981755	0	36	0.0	-62.66	302.76	-2.03	-64.69
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004981757	0	40	0.0	-42.38	343.63	-0.71	-43.09
C=CCC1(C(=O)[N-]S(=O)(=O)CCOCC)CCC[NH2+]1	REAL250004981758	0	41	0.0	-42.67	334.22	1.01	-41.66
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004981760	0	40	0.0	-37.38	316.29	-0.09	-37.47
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004981761	0	36	0.0	-38.87	295.74	-2.16	-41.03
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004981763	0	34	0.0	-77.28	305.24	-2.37	-79.65
CCOCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004981764	0	38	0.0	-42.90	309.43	-0.47	-43.37
CCOCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004981765	0	34	0.0	-55.06	292.31	-1.51	-56.57
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004981766	0	39	0.0	-58.88	317.35	-3.21	-62.09
CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004981767	0	41	0.0	-40.93	341.24	-1.04	-41.97
CCOCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004981768	0	37	0.0	-39.50	306.20	-0.99	-40.49
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004981771	0	38	0.0	-57.63	316.33	-0.40	-58.03
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004981773	0	39	0.0	-66.70	309.74	-1.63	-68.33
CCOCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004981774	0	38	0.0	-56.61	318.35	-0.20	-56.81
CCOCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004981775	0	34	0.0	-52.80	288.05	-1.84	-54.64
CCOCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004981776	0	34	0.0	-60.57	295.72	-3.46	-64.03
CCOCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004981777	0	41	0.0	-44.32	338.34	0.88	-43.44
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004981778	0	35	0.0	-66.96	312.64	-3.26	-70.22
CCOCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004981782	0	45	0.0	-37.99	351.67	0.90	-37.09
CCOCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004981783	0	41	0.0	-52.78	338.13	-1.78	-54.56
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004981784	1	42	0.0	-42.76	338.19	-0.85	-43.61
CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004981785	0	39	0.0	-39.53	324.45	0.05	-39.48
CCOCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004981786	0	37	0.0	-46.17	302.92	-0.51	-46.68
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981787	0	36	0.0	-38.76	302.05	-0.87	-39.63
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981788	0	39	0.0	-38.44	323.53	-0.11	-38.55
CCOCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004981789	0	37	0.0	-36.75	312.03	-0.16	-36.91
CCOCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004981791	0	38	0.0	-67.21	316.33	-1.50	-68.71
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004981792	0	40	0.0	-55.13	320.74	-0.20	-55.33
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004981793	0	36	0.0	-83.05	321.86	-4.07	-87.12
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004981794	0	37	0.0	-62.26	305.80	-0.76	-63.02
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004981795	0	35	0.0	-61.72	296.44	-2.07	-63.79
CCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004981797	0	37	0.0	-42.20	304.04	-1.68	-43.88
CCOCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004981798	0	38	0.0	-44.14	310.45	-2.31	-46.45
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004981800	1	37	0.0	-43.20	312.75	-1.22	-44.42
CCOCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004981801	0	40	0.0	-63.47	328.24	0.01	-63.46
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004981802	0	38	0.0	-79.01	325.39	0.81	-78.20
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981804	1	40	0.0	-44.07	337.12	-0.66	-44.73
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004981805	0	35	0.0	-61.69	296.45	-2.07	-63.76
CCOCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004981806	0	42	0.0	-39.07	328.96	-0.94	-40.01
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004981807	0	40	0.0	-52.01	318.02	-0.31	-52.32
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004981808	1	37	0.0	-44.15	309.21	-1.43	-45.58
CCOCCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004981809	0	36	0.0	-54.39	302.43	-1.00	-55.39
CCOCCS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004981811	0	36	0.0	-40.16	299.17	-1.04	-41.20
CCOCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004981812	0	34	0.0	-63.85	289.67	-2.35	-66.20
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004981814	0	40	0.0	-46.32	317.14	0.00	-46.32
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004981815	0	36	0.0	-60.40	296.98	-2.25	-62.65
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004981817	0	37	0.0	-42.45	313.81	-0.43	-42.88
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004981818	0	40	0.0	-67.19	315.69	-0.31	-67.50
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004981819	0	40	0.0	-39.35	325.68	0.03	-39.32
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004981820	0	40	0.0	-53.15	315.39	-0.23	-53.38
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004981821	0	36	0.0	-66.40	317.64	-2.30	-68.70
CCOCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004981822	0	39	0.0	-64.05	328.03	-0.10	-64.15
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004981826	1	42	0.0	-43.54	341.87	-0.71	-44.25
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004981827	0	40	0.0	-54.00	321.08	-1.27	-55.27
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004981828	0	41	0.0	-59.23	320.67	0.05	-59.18
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004981829	0	42	0.0	-39.06	328.96	-0.94	-40.00
CCOCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004981830	0	43	0.0	-37.83	346.02	0.56	-37.27
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004981831	1	32	0.0	-38.49	287.46	-1.49	-39.98
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004981832	0	37	0.0	-42.18	301.30	-0.71	-42.89
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004981834	1	40	0.0	-49.73	325.06	-1.03	-50.76
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004981835	1	43	0.0	-48.34	333.74	-0.37	-48.71
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004981837	1	38	0.0	-44.17	316.03	-3.37	-47.54
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004981838	0	42	0.0	-40.45	333.56	-0.79	-41.24
CCOCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004981839	0	43	0.0	-56.02	344.54	0.92	-55.10
CCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004981840	1	39	0.0	-53.29	336.77	-1.97	-55.26
CCOCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004981842	0	43	0.0	-61.53	344.17	-0.25	-61.78
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004981843	0	35	0.0	-38.50	292.55	-4.17	-42.67
CCOCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004981844	1	36	0.0	-42.50	292.51	-2.15	-44.65
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004981845	0	37	0.0	-39.41	313.35	-3.61	-43.02
CCOCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004981846	0	38	0.0	-56.66	313.13	-0.02	-56.68
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004981847	1	34	0.0	-43.42	292.00	-1.88	-45.30
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004981848	0	39	0.0	-42.47	332.05	-1.89	-44.36
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004981849	1	40	0.0	-50.58	319.38	-1.10	-51.68
CCOCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004981851	0	40	0.0	-52.64	319.12	-0.63	-53.27
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004981852	0	36	0.0	-42.31	313.13	-3.85	-46.16
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004981853	0	43	0.0	-59.04	329.40	-0.04	-59.08
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004981854	0	36	0.0	-73.98	317.33	-2.28	-76.26
CCOCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004981856	0	41	0.0	-52.21	331.01	-2.31	-54.52
CCOCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004981857	0	43	0.0	-55.99	344.54	0.92	-55.07
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004981858	1	43	0.0	-49.65	342.93	-0.61	-50.26
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004981859	0	39	0.0	-71.76	328.69	-3.01	-74.77
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004981860	1	38	0.0	-53.19	320.44	-3.27	-56.46
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004981861	0	43	0.0	-57.29	332.18	-0.65	-57.94
CCOCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004981862	0	43	0.0	-52.09	342.35	-0.15	-52.24
CCOCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004981863	0	38	0.0	-72.52	317.08	-2.40	-74.92
CCOCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004981864	0	36	0.0	-65.67	301.97	-2.25	-67.92
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004981865	0	41	0.0	-58.37	329.70	0.07	-58.30
CCOCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004981866	0	40	0.0	-57.67	328.72	0.22	-57.45
CCOCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004981867	0	34	0.0	-47.08	293.28	-1.22	-48.30
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981868	1	39	0.0	-43.45	324.30	-1.23	-44.68
CCOCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004981870	0	41	0.0	-67.02	333.40	-2.91	-69.93
CCOCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004981871	0	43	0.0	-55.30	343.36	0.41	-54.89
CCOCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004981872	0	41	0.0	-50.12	336.31	-1.53	-51.65
CCOCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004981873	1	38	0.0	-48.55	314.33	-5.07	-53.62
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004981874	0	43	0.0	-37.37	338.67	0.60	-36.77
CCOCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004981876	0	36	0.0	-44.17	302.79	-2.93	-47.10
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004981877	0	37	0.0	-66.73	306.76	-1.75	-68.48
CCOCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004981879	0	35	0.0	-62.83	295.70	-0.73	-63.56
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981880	1	34	0.0	-40.77	295.62	-2.25	-43.02
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004981882	0	41	0.0	-78.82	326.95	-0.79	-79.61
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004981884	0	37	0.0	-58.56	304.25	-0.79	-59.35
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004981885	0	34	0.0	-44.76	307.29	-1.51	-46.27
CCOCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004981886	0	38	0.0	-66.91	321.85	-1.14	-68.05
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004981887	0	41	0.0	-58.29	334.70	0.45	-57.84
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004981888	0	41	0.0	-41.63	320.61	0.16	-41.47
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004981889	0	41	0.0	-56.90	329.07	-0.99	-57.89
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004981890	0	34	0.0	-50.97	301.64	-2.48	-53.45
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004981891	0	41	0.0	-38.44	328.55	0.46	-37.98
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004981892	0	40	0.0	-58.92	325.10	-0.18	-59.10
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004981893	0	43	0.0	-70.98	335.65	-0.66	-71.64
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004981894	0	41	0.0	-37.36	337.68	0.76	-36.60
CCOCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004981896	1	38	0.0	-46.72	319.95	-3.29	-50.01
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004981897	1	41	0.0	-45.78	333.83	-2.56	-48.34
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004981898	0	40	0.0	-41.52	314.54	-0.04	-41.56
CCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004981899	0	38	0.0	-38.46	319.42	-1.23	-39.69
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004981900	0	40	0.0	-58.92	325.10	-0.18	-59.10
CCOCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004981901	0	34	0.0	-72.20	307.82	-2.18	-74.38
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004981902	0	37	0.0	-39.51	306.19	-0.99	-40.50
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004981903	0	37	0.0	-39.57	306.69	-1.00	-40.57
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004981904	0	37	0.0	-39.12	311.85	-0.46	-39.58
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCOCC)C[NH2+]C1	REAL250004981905	0	38	0.0	-57.65	319.03	-0.83	-58.48
CCOCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004981906	0	43	0.0	-58.38	339.97	0.20	-58.18
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004981907	0	40	0.0	-41.21	319.20	0.04	-41.17
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004981908	0	34	0.0	-48.50	300.02	-2.54	-51.04
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004981909	0	40	0.0	-38.25	325.67	0.01	-38.24
CCOCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004981910	0	36	0.0	-50.49	317.52	-2.59	-53.08
CCOCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004981911	1	39	0.0	-46.20	310.98	-1.60	-47.80
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004981912	0	41	0.0	-39.58	333.37	0.38	-39.20
CCOCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004981913	0	37	0.0	-51.50	310.16	-0.70	-52.20
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004981914	0	40	0.0	-43.61	318.15	-0.22	-43.83
CCOCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004981915	0	37	0.0	-65.07	318.05	-3.37	-68.44
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004981916	0	38	0.0	-41.76	314.27	0.07	-41.69
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004981917	0	43	0.0	-78.64	343.26	-0.35	-78.99
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004981918	1	43	0.0	-47.85	319.54	-0.35	-48.20
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004981919	0	41	0.0	-44.00	321.05	0.32	-43.68
CCOCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004981921	0	38	0.0	-65.92	321.68	-1.17	-67.09
CCOCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004981922	0	37	0.0	-64.57	313.73	-1.55	-66.12
CCOCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004981923	0	40	0.0	-70.22	332.58	-0.79	-71.01
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004981924	0	37	0.0	-67.32	310.44	-1.64	-68.96
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004981925	0	37	0.0	-51.44	305.62	-1.82	-53.26
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004981926	1	36	0.0	-37.81	314.45	-2.63	-40.44
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004981927	0	41	0.0	-58.78	342.51	-0.37	-59.15
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004981928	0	40	0.0	-36.37	325.35	0.19	-36.18
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004981929	0	41	0.0	-41.62	321.27	-0.13	-41.75
CCOCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004981930	0	41	0.0	-66.55	325.02	0.92	-65.63
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004981932	0	41	0.0	-60.54	329.13	0.10	-60.44
CCOCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004981933	0	39	0.0	-61.53	321.21	-1.22	-62.75
CCOCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004981934	0	37	0.0	-61.69	311.70	-1.32	-63.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981935	0	36	0.0	-51.33	306.72	-0.83	-52.16
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004981936	1	41	0.0	-48.10	327.93	-0.56	-48.66
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004981937	0	40	0.0	-66.08	325.01	-1.12	-67.20
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004981939	0	40	0.0	-63.35	324.83	-0.31	-63.66
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004981940	0	40	0.0	-40.25	326.67	-0.33	-40.58
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004981941	0	40	0.0	-39.35	326.78	-0.25	-39.60
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004981942	0	38	0.0	-47.42	314.52	-2.99	-50.41
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004981943	1	35	0.0	-48.21	297.25	-1.77	-49.98
CCOCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004981944	0	33	0.0	-64.43	291.26	-2.72	-67.15
CCOCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004981945	0	42	0.0	-54.56	334.48	-0.43	-54.99
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004981946	0	43	0.0	-55.95	336.54	0.50	-55.45
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004981947	1	40	0.0	-44.64	324.28	-0.70	-45.34
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004981948	1	43	0.0	-44.41	349.48	-0.35	-44.76
CCOCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004981950	0	40	0.0	-46.93	322.89	-0.33	-47.26
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004981952	0	41	0.0	-42.36	328.17	0.53	-41.83
CCOCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004981953	0	40	0.0	-64.57	325.30	-1.26	-65.83
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004981954	1	43	0.0	-45.61	357.10	-1.99	-47.60
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981955	1	40	0.0	-45.75	336.83	-2.75	-48.50
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004981956	0	40	0.0	-40.21	326.66	-0.31	-40.52
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004981957	0	38	0.0	-64.56	318.64	-3.33	-67.89
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981958	0	37	0.0	-50.94	319.52	-0.28	-51.22
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004981959	0	40	0.0	-63.92	322.03	-0.09	-64.01
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004981960	1	42	0.0	-40.85	331.10	-0.80	-41.65
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004981961	0	40	0.0	-66.05	324.99	-1.12	-67.17
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004981962	0	41	0.0	-72.30	334.15	-1.84	-74.14
CCOCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004981964	0	40	0.0	-60.56	326.16	-0.04	-60.60
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004981965	0	43	0.0	-74.50	334.58	-0.66	-75.16
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004981967	0	36	0.0	-80.62	318.23	-2.37	-82.99
CCOCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004981968	1	33	0.0	-80.61	299.73	-3.13	-83.74
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004981969	0	37	0.0	-58.46	307.15	-1.85	-60.31
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004981970	0	43	0.0	-51.60	340.83	-0.24	-51.84
CCOCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004981971	0	41	0.0	-57.13	327.39	0.59	-56.54
CCOCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004981972	0	41	0.0	-68.88	330.97	-1.64	-70.52
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004981973	0	41	0.0	-41.83	317.23	-0.46	-42.29
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004981974	0	41	0.0	-41.53	331.86	1.22	-40.31
CCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004981976	0	35	0.0	-65.80	301.91	-1.63	-67.43
CCOCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004981977	1	38	0.0	-53.47	320.17	-0.85	-54.32
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004981979	0	41	0.0	-61.26	336.73	-1.79	-63.05
CCOCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004981980	0	41	0.0	-69.95	337.78	-2.65	-72.60
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004981981	0	42	0.0	-42.04	337.38	-0.81	-42.85
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004981982	0	38	0.0	-46.42	310.72	-1.56	-47.98
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004981983	0	34	0.0	-66.82	303.98	-4.24	-71.06
CCOCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004981983	1	34	0.0	-83.01	303.88	-4.24	-87.25
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004981984	0	40	0.0	-36.72	322.33	0.21	-36.51
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004981985	0	41	0.0	-66.11	328.18	0.10	-66.01
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004981987	0	39	0.0	-40.41	315.55	-1.43	-41.84
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004981988	0	39	0.0	-40.42	315.55	-1.42	-41.84
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004981989	0	40	0.0	-36.70	322.33	0.21	-36.49
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004981990	0	38	0.0	-45.49	317.92	-0.56	-46.05
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004981992	0	42	0.0	-42.05	337.43	-0.81	-42.86
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004981993	0	40	0.0	-63.95	322.04	-0.08	-64.03
CCOCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004981995	0	38	0.0	-64.08	315.20	-0.26	-64.34
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004981996	0	41	0.0	-54.98	335.25	0.08	-54.90
CCOCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004981997	0	43	0.0	-41.81	330.21	1.04	-40.77
CCOCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004981998	0	41	0.0	-43.51	332.36	0.84	-42.67
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004981999	0	38	0.0	-43.24	305.32	-3.44	-46.68
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004982000	0	36	0.0	-40.56	298.90	-1.93	-42.49
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004982001	0	36	0.0	-40.53	298.90	-1.93	-42.46
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004982002	0	37	0.0	-49.31	306.55	-1.81	-51.12
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004982003	0	43	0.0	-65.60	336.87	-0.02	-65.62
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004982004	1	41	0.0	-45.15	331.23	-0.04	-45.19
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004982005	1	38	0.0	-43.19	311.38	-0.08	-43.27
CCOCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004982006	0	36	0.0	-72.12	307.86	-3.95	-76.07
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004982009	0	41	0.0	-67.54	334.42	0.32	-67.22
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004982010	1	33	0.0	-75.18	309.00	-3.35	-78.53
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004982011	0	37	0.0	-66.93	321.78	-2.39	-69.32
CCOCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004982012	0	45	0.0	-50.53	348.65	0.06	-50.47
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004982015	1	36	0.0	-43.37	302.81	-2.01	-45.38
CCOCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004982016	0	40	0.0	-52.73	320.42	-0.46	-53.19
CCOCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004982017	0	36	0.0	-65.66	302.90	-2.15	-67.81
CCOCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004982018	0	36	0.0	-83.74	321.24	-2.37	-86.11
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004982019	0	37	0.0	-45.58	306.27	-1.30	-46.88
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004982020	0	38	0.0	-55.77	312.36	-1.47	-57.24
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004982021	0	38	0.0	-68.88	311.58	-0.39	-69.27
CCOCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004982022	0	38	0.0	-66.68	317.73	-3.37	-70.05
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004982023	0	41	0.0	-58.09	330.49	-2.77	-60.86
CCOCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004982024	0	41	0.0	-58.63	326.18	-0.50	-59.13
CCOCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004982025	0	38	0.0	-66.84	310.52	-0.07	-66.91
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004982026	0	41	0.0	-54.21	329.92	0.12	-54.09
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004982027	0	37	0.0	-65.39	308.22	-1.85	-67.24
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004982028	0	38	0.0	-66.93	318.64	-0.94	-67.87
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004982029	0	39	0.0	-44.06	316.11	-2.39	-46.45
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004982030	0	41	0.0	-62.09	331.46	-0.77	-62.86
CCOCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004982031	1	35	0.0	-68.24	308.25	-1.16	-69.40
CCOCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004982032	0	41	0.0	-65.71	333.65	-0.49	-66.20
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004982033	0	40	0.0	-52.37	321.61	-0.44	-52.81
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004982034	0	41	0.0	-57.21	332.88	-0.86	-58.07
CCOCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004982035	0	40	0.0	-63.53	326.41	-1.21	-64.74
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004982036	0	38	0.0	-51.70	311.64	-0.44	-52.14
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004982037	0	41	0.0	-68.40	321.11	0.33	-68.07
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004982038	0	38	0.0	-53.71	316.24	-0.37	-54.08
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004982039	0	43	0.0	-60.18	341.03	0.11	-60.07
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004982040	0	37	0.0	-75.17	315.20	-1.60	-76.77
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004982041	0	37	0.0	-66.99	316.42	-1.56	-68.55
CCOCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004982042	0	35	0.0	-73.63	300.66	-1.60	-75.23
CCOCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004982043	0	41	0.0	-50.67	326.40	-0.67	-51.34
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004982044	1	41	0.0	-45.31	330.34	-2.37	-47.68
CCOCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004982045	0	35	0.0	-56.34	295.87	-0.92	-57.26
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004982047	1	38	0.0	-38.28	312.82	-1.93	-40.21
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004982048	0	38	0.0	-39.67	308.22	-0.28	-39.95
CCOCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004982049	0	41	0.0	-41.91	337.52	-1.58	-43.49
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004982050	0	41	0.0	-40.21	340.96	-1.42	-41.63
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004982051	1	41	0.0	-47.65	329.04	0.08	-47.57
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004982052	0	37	0.0	-79.12	326.86	-2.56	-81.68
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004982053	0	37	0.0	-55.65	306.85	-0.84	-56.49
COCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004982054	0	42	0.0	-53.36	333.38	-1.24	-54.60
COCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004982055	1	36	0.0	-42.93	298.38	-2.47	-45.40
COCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004982056	1	36	0.0	-42.83	298.10	-2.48	-45.31
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004982057	0	41	0.0	-40.61	323.70	-2.81	-43.42
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982058	0	36	0.0	-40.72	298.54	-2.14	-42.86
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004982059	0	43	0.0	-40.99	335.33	-0.52	-41.51
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004982060	0	34	0.0	-38.52	283.80	-1.49	-40.01
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982061	0	36	0.0	-40.74	298.55	-2.14	-42.88
COCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004982062	0	38	0.0	-71.32	304.53	-1.44	-72.76
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004982063	0	37	0.0	-36.73	300.48	-0.76	-37.49
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004982064	0	35	0.0	-69.82	294.87	-2.03	-71.85
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004982065	1	41	0.0	-48.75	315.54	-1.16	-49.91
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC)CCCC1	REAL250004982066	0	37	0.0	-46.44	297.46	-0.91	-47.35
COCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004982068	0	35	0.0	-46.08	288.64	-1.25	-47.33
COCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004982070	0	41	0.0	-45.82	326.85	-1.55	-47.37
COCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004982071	0	35	0.0	-44.96	289.12	-1.45	-46.41
COCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004982072	0	38	0.0	-63.89	306.05	-0.51	-64.40
COCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004982073	0	41	0.0	-72.47	332.42	-0.78	-73.25
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982074	1	34	0.0	-44.24	293.76	-2.41	-46.65
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982076	0	39	0.0	-40.90	320.04	-1.35	-42.25
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004982077	0	39	0.0	-46.79	332.51	-2.09	-48.88
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004982078	0	31	0.0	-79.19	292.06	-2.35	-81.54
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982079	0	39	0.0	-40.91	320.04	-1.35	-42.26
COCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004982080	0	38	0.0	-61.85	317.82	-0.91	-62.76
COCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004982081	0	37	0.0	-57.66	306.86	-0.74	-58.40
COCCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004982082	0	43	0.0	-67.11	335.12	0.05	-67.06
COCCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004982083	0	43	0.0	-69.20	335.29	0.09	-69.11
COCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004982084	0	33	0.0	-78.57	306.33	-3.89	-82.46
COCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004982085	0	35	0.0	-39.08	300.15	-1.00	-40.08
COCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004982086	0	41	0.0	-60.86	318.00	-0.25	-61.11
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004982087	0	34	0.0	-54.45	279.76	-1.96	-56.41
COCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004982088	0	35	0.0	-70.29	288.74	-0.89	-71.18
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004982089	1	43	0.0	-43.86	327.84	-0.43	-44.29
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982091	0	39	0.0	-48.40	306.80	-2.35	-50.75
COCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004982092	0	40	0.0	-40.15	307.43	-1.67	-41.82
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004982093	0	37	0.0	-79.80	316.67	-1.31	-81.11
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004982094	0	37	0.0	-58.14	300.73	-1.60	-59.74
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982095	1	37	0.0	-37.55	327.36	-2.09	-39.64
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004982097	0	38	0.0	-88.58	323.84	-0.29	-88.87
COCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004982098	0	41	0.0	-54.66	326.88	-1.80	-56.46
COCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004982099	0	38	0.0	-50.78	314.96	-2.46	-53.24
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004982100	1	37	0.0	-55.11	323.29	-1.67	-56.78
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004982102	0	34	0.0	-44.01	285.60	-2.25	-46.26
COCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004982103	0	39	0.0	-42.64	305.78	-1.86	-44.50
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004982104	0	42	0.0	-40.25	316.93	-1.45	-41.70
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004982105	1	34	0.0	-49.94	301.77	-2.45	-52.39
COCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004982106	0	37	0.0	-65.65	299.44	-2.13	-67.78
COCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004982107	0	38	0.0	-68.70	309.55	-0.43	-69.13
CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCC[NH2+]1	REAL250004982108	0	37	0.0	-43.87	298.12	-0.43	-44.30
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004982109	0	34	0.0	-57.78	288.81	-1.54	-59.32
COCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004982110	0	31	0.0	-74.96	283.69	-3.34	-78.30
COCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004982112	0	37	0.0	-73.40	329.14	-1.57	-74.97
COCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004982113	0	34	0.0	-55.57	287.73	-3.81	-59.38
COCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004982114	0	34	0.0	-57.16	289.72	-2.53	-59.69
COCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004982115	0	35	0.0	-80.55	299.85	-1.97	-82.52
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004982116	1	38	0.0	-50.73	310.21	-1.43	-52.16
COCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004982117	0	36	0.0	-78.67	311.30	-0.32	-78.99
COCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004982118	0	42	0.0	-45.75	323.49	-1.38	-47.13
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004982119	0	37	0.0	-54.53	303.74	-1.06	-55.59
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004982120	0	41	0.0	-70.25	334.41	0.41	-69.84
COCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004982121	0	34	0.0	-68.63	288.98	-2.54	-71.17
COCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004982122	0	34	0.0	-61.10	287.65	-1.73	-62.83
COCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004982123	0	35	0.0	-49.38	291.37	-4.53	-53.91
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004982125	0	34	0.0	-38.25	279.56	-2.50	-40.75
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004982126	0	37	0.0	-65.96	303.15	-2.09	-68.05
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004982127	0	37	0.0	-45.13	292.26	-2.10	-47.23
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004982128	0	37	0.0	-55.82	296.61	-2.30	-58.12
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004982129	0	40	0.0	-44.58	309.40	-1.57	-46.15
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004982130	0	37	0.0	-66.90	304.00	-2.02	-68.92
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004982131	0	37	0.0	-61.12	303.52	-1.02	-62.14
COCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004982133	0	36	0.0	-57.26	294.02	-0.98	-58.24
COCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004982134	0	38	0.0	-36.09	315.61	-0.16	-36.25
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004982138	0	39	0.0	-46.05	305.98	-2.32	-48.37
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004982139	0	38	0.0	-41.23	307.00	-0.90	-42.13
COCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004982140	0	38	0.0	-45.60	315.71	-2.66	-48.26
COCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004982141	0	35	0.0	-61.36	290.19	-3.12	-64.48
COCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004982143	0	38	0.0	-69.36	317.36	-0.38	-69.74
COCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004982144	0	36	0.0	-54.88	297.82	-3.22	-58.10
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004982145	0	38	0.0	-54.61	301.08	-3.00	-57.61
COCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004982146	0	32	0.0	-45.14	270.73	-3.40	-48.54
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004982148	0	34	0.0	-77.59	301.27	-2.69	-80.28
COCCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004982149	0	39	0.0	-48.16	321.15	-3.90	-52.06
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004982150	0	34	0.0	-45.11	295.53	-3.26	-48.37
COCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004982151	0	37	0.0	-51.47	316.54	-0.24	-51.71
COCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004982152	0	38	0.0	-56.66	314.54	-0.48	-57.14
COCCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004982153	0	41	0.0	-40.01	310.00	-2.19	-42.20
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004982154	1	30	0.0	-55.11	274.29	-6.90	-62.01
COCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004982155	0	31	0.0	-57.29	279.31	-3.03	-60.32
COCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004982156	0	38	0.0	-55.64	304.26	-0.80	-56.44
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCOC	REAL250004982157	0	38	0.0	-58.56	319.98	-0.49	-59.05
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004982158	0	40	0.0	-65.97	310.20	-1.57	-67.54
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004982160	0	37	0.0	-51.92	304.02	-1.19	-53.11
COCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004982161	0	37	0.0	-86.01	325.73	-2.81	-88.82
COCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004982162	0	35	0.0	-34.24	279.62	-0.51	-34.75
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004982163	0	35	0.0	-57.21	282.98	-1.65	-58.86
COCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004982164	0	35	0.0	-45.34	289.39	-0.95	-46.29
COCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004982165	0	33	0.0	-82.78	308.21	-3.80	-86.58
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004982166	0	34	0.0	-63.37	282.53	-1.72	-65.09
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004982169	0	34	0.0	-83.84	300.45	-1.43	-85.27
COCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004982170	0	34	0.0	-58.60	282.40	-1.76	-60.36
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004982172	1	36	0.0	-42.82	298.10	-2.48	-45.30
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004982175	1	38	0.0	-38.68	320.62	0.63	-38.05
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982176	0	39	0.0	-42.45	311.64	-0.63	-43.08
COCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004982178	0	39	0.0	-73.26	327.43	-1.38	-74.64
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004982180	1	34	0.0	-49.80	283.34	-2.66	-52.46
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004982181	0	37	0.0	-39.77	315.20	-0.65	-40.42
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004982182	0	34	0.0	-74.52	300.45	-1.44	-75.96
COCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004982183	0	36	0.0	-71.00	305.94	-2.16	-73.16
COCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004982188	0	37	0.0	-61.52	300.19	-1.04	-62.56
COCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004982190	1	34	0.0	-46.44	285.43	-2.18	-48.62
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982191	1	36	0.0	-46.08	296.13	-2.41	-48.49
COCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004982192	0	38	0.0	-61.66	310.71	-0.46	-62.12
COCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004982193	0	31	0.0	-63.97	278.85	-6.66	-70.63
COCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004982194	0	36	0.0	-61.11	295.93	-3.88	-64.99
COCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004982195	0	34	0.0	-40.14	294.98	-0.80	-40.94
COCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004982196	0	37	0.0	-58.07	296.62	-2.27	-60.34
COCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004982197	0	34	0.0	-50.24	294.85	-1.08	-51.32
COCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004982199	0	36	0.0	-50.37	302.03	-1.27	-51.64
COCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004982200	0	38	0.0	-50.93	301.42	-2.96	-53.89
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004982201	0	34	0.0	-38.72	282.50	-1.46	-40.18
COCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004982202	1	34	0.0	-46.60	304.19	-2.51	-49.11
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004982204	0	34	0.0	-38.70	282.51	-1.46	-40.16
COCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004982205	1	34	0.0	-46.62	304.19	-2.51	-49.13
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982206	1	36	0.0	-43.44	293.58	-2.16	-45.60
COCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004982207	0	34	0.0	-38.02	284.05	-1.42	-39.44
COCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004982208	0	40	0.0	-65.85	322.46	-0.32	-66.17
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004982209	1	38	0.0	-41.52	314.73	1.19	-40.33
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004982210	0	32	0.0	-61.67	274.59	-3.03	-64.70
COCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004982212	0	40	0.0	-68.51	322.62	-0.30	-68.81
COCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004982213	0	38	0.0	-67.72	316.75	-1.39	-69.11
COCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004982214	1	29	0.0	-39.73	265.39	-2.49	-42.22
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982215	1	34	0.0	-45.72	293.13	-4.68	-50.40
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982216	1	36	0.0	-43.46	302.45	-2.19	-45.65
COCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004982218	0	37	0.0	-48.76	300.12	-1.06	-49.82
COCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004982219	0	37	0.0	-57.33	316.47	-1.01	-58.34
COCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004982220	0	37	0.0	-52.37	296.24	-1.37	-53.74
COCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004982221	0	37	0.0	-42.63	296.23	-1.13	-43.76
COCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004982222	0	34	0.0	-54.00	283.06	-2.01	-56.01
CCC1(C(=O)[N-]S(=O)(=O)CCOC)CC[NH2+]C1	REAL250004982223	0	37	0.0	-48.56	297.65	-0.73	-49.29
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004982226	0	37	0.0	-74.59	303.14	-2.08	-76.67
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004982227	0	37	0.0	-57.98	296.60	-2.27	-60.25
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004982228	0	36	0.0	-40.41	293.70	-2.40	-42.81
COCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004982231	0	34	0.0	-44.69	282.53	-1.56	-46.25
COCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004982232	0	35	0.0	-38.95	291.56	-3.16	-42.11
COCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004982235	1	30	0.0	-77.71	286.70	-4.55	-82.26
COCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004982236	0	36	0.0	-60.75	297.39	-2.53	-63.28
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004982240	0	37	0.0	-42.51	321.78	-1.67	-44.18
C=CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCC[NH2+]1	REAL250004982242	0	38	0.0	-42.59	312.36	0.04	-42.55
COCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004982243	0	43	0.0	-49.61	322.63	-1.02	-50.63
COCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004982245	0	37	0.0	-37.62	294.22	-0.97	-38.59
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004982248	0	31	0.0	-77.29	283.38	-3.33	-80.62
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004982249	0	38	0.0	-58.49	314.65	0.87	-57.62
COCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004982250	0	35	0.0	-42.95	287.57	-1.44	-44.39
COCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004982251	0	31	0.0	-55.10	270.45	-2.47	-57.57
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004982252	0	36	0.0	-58.84	295.50	-4.18	-63.02
COCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004982253	0	38	0.0	-40.99	319.39	-2.01	-43.00
COCCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004982254	0	40	0.0	-60.67	333.29	-4.13	-64.80
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004982255	0	34	0.0	-39.54	284.35	-1.95	-41.49
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004982257	0	38	0.0	-76.56	320.59	0.62	-75.94
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004982258	0	38	0.0	-68.98	314.99	0.55	-68.43
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004982259	1	43	0.0	-43.33	339.73	-0.58	-43.91
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004982262	0	35	0.0	-57.60	294.48	-1.37	-58.97
COCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004982264	0	36	0.0	-66.60	287.88	-2.60	-69.20
COCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004982265	0	35	0.0	-56.53	296.49	-1.16	-57.69
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004982267	0	34	0.0	-68.66	291.60	-1.66	-70.32
COCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004982268	0	38	0.0	-44.33	316.48	-0.09	-44.42
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004982269	0	32	0.0	-66.96	290.79	-4.22	-71.18
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982273	0	42	0.0	-37.97	329.81	-0.06	-38.03
C[NH2+]C(C(=O)[N-]S(=O)(=O)CCOC)C1=CN(C)N=C1	REAL250004982274	1	37	0.0	-43.45	320.35	-2.02	-45.47
COCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004982275	0	38	0.0	-52.79	316.27	-2.75	-55.54
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982276	1	39	0.0	-42.85	316.34	-1.82	-44.67
COCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004982277	0	36	0.0	-39.51	302.60	-0.92	-40.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC)CCC1	REAL250004982279	0	34	0.0	-46.18	281.07	-1.48	-47.66
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982280	0	36	0.0	-38.46	301.68	-1.07	-39.53
COCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004982281	0	34	0.0	-36.78	290.18	-1.12	-37.90
COCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004982283	0	35	0.0	-67.12	294.47	-2.47	-69.59
COCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004982284	0	37	0.0	-55.08	298.89	-1.17	-56.25
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004982285	0	33	0.0	-82.89	300.00	-5.03	-87.92
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004982286	0	34	0.0	-62.23	283.95	-1.73	-63.96
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004982287	0	32	0.0	-61.67	274.59	-3.03	-64.70
COCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004982289	0	38	0.0	-37.28	322.04	0.50	-36.78
COCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004982290	0	34	0.0	-42.18	282.19	-2.65	-44.83
COCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004982291	0	35	0.0	-44.05	288.60	-3.28	-47.33
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004982293	1	34	0.0	-43.22	290.89	-2.19	-45.41
COCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004982294	0	37	0.0	-63.44	306.38	-0.96	-64.40
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004982295	0	35	0.0	-78.97	303.54	-0.16	-79.13
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982297	1	37	0.0	-44.11	315.26	-1.63	-45.74
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004982298	0	32	0.0	-61.68	274.60	-3.03	-64.71
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004982299	0	39	0.0	-39.06	307.10	-1.91	-40.97
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004982300	0	37	0.0	-51.99	296.16	-1.27	-53.26
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004982301	1	34	0.0	-44.16	287.35	-2.39	-46.55
COCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004982303	0	41	0.0	-59.79	338.07	-0.69	-60.48
COCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004982305	0	37	0.0	-46.28	295.28	-0.96	-47.24
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004982307	0	34	0.0	-42.43	291.96	-1.40	-43.83
COCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004982308	0	37	0.0	-67.13	293.84	-1.28	-68.41
COCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004982309	0	37	0.0	-39.33	303.83	-0.94	-40.27
COCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004982310	0	37	0.0	-52.97	293.54	-1.20	-54.17
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004982311	0	33	0.0	-66.35	295.78	-3.27	-69.62
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004982312	0	36	0.0	-64.05	306.18	-1.06	-65.11
COCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004982313	0	36	0.0	-82.31	321.50	-4.27	-86.58
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004982314	0	37	0.0	-82.38	318.13	-0.70	-83.08
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004982318	1	39	0.0	-43.57	320.01	-1.68	-45.25
COCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004982319	0	37	0.0	-54.03	299.22	-2.24	-56.27
COCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004982320	0	38	0.0	-59.17	298.82	-0.92	-60.09
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004982321	0	39	0.0	-39.11	307.10	-1.90	-41.01
COCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004982322	0	40	0.0	-37.87	324.17	-0.41	-38.28
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004982323	1	29	0.0	-38.66	265.61	-2.45	-41.11
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004982324	0	34	0.0	-42.27	279.45	-1.68	-43.95
COCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004982325	0	41	0.0	-56.90	328.04	0.34	-56.56
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004982327	1	37	0.0	-49.75	303.21	-2.00	-51.75
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004982328	1	40	0.0	-48.44	311.89	-1.34	-49.78
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004982330	1	35	0.0	-44.24	294.18	-4.33	-48.57
COCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004982331	0	35	0.0	-42.65	308.98	-0.88	-43.53
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982332	0	39	0.0	-40.49	311.71	-1.75	-42.24
COCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004982333	0	40	0.0	-55.96	322.69	-0.05	-56.01
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004982334	0	37	0.0	-86.25	321.96	-0.65	-86.90
COCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004982335	1	36	0.0	-53.41	314.92	-2.93	-56.34
COCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004982337	0	40	0.0	-61.53	322.32	-1.21	-62.74
COCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004982339	0	32	0.0	-38.56	270.73	-5.13	-43.69
COCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004982340	1	33	0.0	-42.39	270.66	-3.11	-45.50
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004982341	0	34	0.0	-39.52	291.49	-4.58	-44.10
COCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004982342	0	35	0.0	-56.69	291.28	-0.99	-57.68
COCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004982343	0	36	0.0	-42.52	310.20	-2.85	-45.37
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004982344	1	37	0.0	-50.57	297.52	-2.07	-52.64
COCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004982346	0	37	0.0	-57.29	299.00	-1.56	-58.85
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004982347	0	33	0.0	-42.41	291.28	-4.82	-47.23
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004982348	0	40	0.0	-59.05	307.53	-1.01	-60.06
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004982349	0	33	0.0	-73.88	295.47	-3.25	-77.13
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004982351	1	33	0.0	-74.85	304.15	-3.73	-78.58
COCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004982352	0	38	0.0	-52.27	309.15	-3.27	-55.54
COCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004982353	0	40	0.0	-55.96	322.69	-0.05	-56.01
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004982354	1	40	0.0	-49.68	321.08	-1.58	-51.26
COCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004982356	0	36	0.0	-71.74	306.84	-3.98	-75.72
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004982357	1	35	0.0	-53.28	298.59	-4.23	-57.51
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004982358	0	40	0.0	-57.25	310.33	-1.61	-58.86
COCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004982359	0	40	0.0	-69.74	320.17	-0.70	-70.44
COCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004982360	0	40	0.0	-52.09	320.49	-1.11	-53.20
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004982361	0	34	0.0	-60.98	295.25	-1.69	-62.67
COCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004982362	0	35	0.0	-72.50	295.23	-3.37	-75.87
COCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004982363	0	35	0.0	-73.11	300.81	-1.18	-74.29
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004982365	0	38	0.0	-58.33	307.84	-0.89	-59.22
COCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004982366	0	37	0.0	-57.31	306.98	-0.81	-58.12
COCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004982367	0	41	0.0	-64.73	323.32	-3.31	-68.04
COCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004982368	0	41	0.0	-79.07	337.44	-1.74	-80.81
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982369	1	36	0.0	-43.45	302.45	-2.19	-45.64
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004982372	1	41	0.0	-43.01	332.09	-0.64	-43.65
COCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004982373	0	38	0.0	-67.04	311.55	-3.88	-70.92
COCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004982374	0	40	0.0	-55.27	321.50	-0.55	-55.82
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC)CC(OC)C1	REAL250004982375	0	38	0.0	-50.10	314.46	-2.49	-52.59
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004982376	1	41	0.0	-46.62	311.44	-3.08	-49.70
COCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004982377	1	35	0.0	-48.57	292.47	-6.04	-54.61
COCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004982378	0	40	0.0	-37.37	316.82	-0.36	-37.73
COCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004982380	0	33	0.0	-44.15	280.94	-3.90	-48.05
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004982381	0	41	0.0	-58.95	315.39	-0.23	-59.18
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004982382	0	34	0.0	-66.56	284.91	-2.71	-69.27
COCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004982383	1	43	0.0	-43.31	339.73	-0.58	-43.89
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004982385	0	35	0.0	-64.35	299.80	-3.14	-67.49
COCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004982386	0	38	0.0	-78.83	305.09	-1.76	-80.59
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004982387	0	43	0.0	-41.39	340.90	-0.31	-41.70
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004982388	0	34	0.0	-58.61	282.39	-1.76	-60.37
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004982389	0	31	0.0	-44.70	285.43	-2.48	-47.18
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004982390	1	41	0.0	-37.48	331.89	-2.07	-39.55
COCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004982391	0	35	0.0	-66.81	300.00	-2.10	-68.91
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004982392	0	38	0.0	-58.26	312.82	-0.50	-58.76
COCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004982393	0	38	0.0	-41.65	298.76	-0.80	-42.45
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004982395	0	38	0.0	-56.89	307.21	-1.96	-58.85
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004982396	0	31	0.0	-50.95	279.79	-3.45	-54.40
COCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004982397	0	41	0.0	-37.47	331.22	0.29	-37.18
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004982398	0	38	0.0	-38.58	306.69	-0.50	-39.08
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004982399	0	43	0.0	-39.52	332.40	-0.40	-39.92
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004982400	0	37	0.0	-58.92	303.24	-1.14	-60.06
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004982401	0	40	0.0	-69.68	314.34	-1.22	-70.90
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004982402	0	38	0.0	-37.37	315.83	-0.21	-37.58
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004982404	1	34	0.0	-50.12	294.94	-2.19	-52.31
COCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004982405	1	35	0.0	-46.69	298.10	-4.26	-50.95
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004982406	0	41	0.0	-59.18	326.04	-0.19	-59.37
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004982408	1	38	0.0	-45.78	311.97	-3.53	-49.31
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004982409	1	37	0.0	-61.12	319.72	-2.78	-63.90
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004982410	0	37	0.0	-41.47	292.68	-1.00	-42.47
COCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004982411	0	35	0.0	-38.46	297.56	-2.20	-40.66
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004982412	0	37	0.0	-58.95	303.24	-1.14	-60.09
COCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004982413	0	31	0.0	-72.06	285.97	-3.15	-75.21
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004982414	0	34	0.0	-39.57	284.34	-1.95	-41.52
COCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004982415	0	34	0.0	-39.62	284.84	-1.97	-41.59
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004982416	0	34	0.0	-39.13	289.99	-1.43	-40.56
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCOC)C[NH2+]C1	REAL250004982417	0	35	0.0	-57.64	297.18	-1.80	-59.44
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004982418	0	38	0.0	-82.43	320.60	0.62	-81.81
COCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004982419	0	40	0.0	-58.31	318.11	-0.77	-59.08
C=CC1(CC(=O)[N-]S(=O)(=O)CCOC)CC[NH2+]CC1	REAL250004982420	0	41	0.0	-64.49	317.21	-0.54	-65.03
COCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004982421	0	41	0.0	-40.10	325.44	-0.12	-40.22
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004982422	0	37	0.0	-41.18	297.34	-0.93	-42.11
COCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004982423	0	33	0.0	-44.73	302.94	-1.22	-45.95
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004982424	0	41	0.0	-41.55	324.42	-0.12	-41.67
COCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004982425	0	41	0.0	-37.78	327.21	0.18	-37.60
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004982426	0	31	0.0	-48.39	278.16	-3.51	-51.90
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004982427	0	41	0.0	-61.79	337.37	0.35	-61.44
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004982429	1	41	0.0	-44.50	317.23	-0.57	-45.07
COCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004982430	0	37	0.0	-38.37	303.82	-0.96	-39.33
COCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004982431	0	33	0.0	-50.41	295.65	-3.55	-53.96
COCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004982432	1	36	0.0	-46.18	289.00	-2.57	-48.75
COCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004982433	0	38	0.0	-39.66	311.51	-0.58	-40.24
COCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004982434	0	34	0.0	-51.48	288.31	-1.67	-53.15
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004982435	0	37	0.0	-43.61	296.29	-1.18	-44.79
COCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004982436	0	41	0.0	-51.88	318.75	-0.29	-52.17
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004982437	1	34	0.0	-47.63	296.62	-2.38	-50.01
COCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004982438	0	34	0.0	-65.04	296.20	-4.34	-69.38
COCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004982439	0	39	0.0	-46.80	332.51	-2.09	-48.89
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004982440	0	35	0.0	-41.78	292.41	-0.90	-42.68
COCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004982441	0	39	0.0	-70.50	324.54	0.20	-70.30
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004982442	0	40	0.0	-78.53	321.40	-1.32	-79.85
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004982443	1	40	0.0	-47.96	297.68	-1.31	-49.27
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004982444	0	43	0.0	-51.34	328.31	-0.24	-51.58
COCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004982445	0	38	0.0	-44.00	299.19	-0.65	-44.65
COCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004982447	0	35	0.0	-65.89	299.82	-2.14	-68.03
COCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004982448	0	34	0.0	-64.49	291.87	-2.52	-67.01
COCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004982450	0	37	0.0	-70.20	310.80	-1.76	-71.96
C#CCC1(C(=O)[N-]S(=O)(=O)CCOC)CC[NH2+]CC1	REAL250004982451	0	39	0.0	-54.25	317.95	0.18	-54.07
COCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004982452	0	34	0.0	-67.33	288.58	-2.61	-69.94
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004982453	0	34	0.0	-51.44	283.76	-2.79	-54.23
COCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004982454	0	39	0.0	-72.36	324.95	-3.37	-75.73
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004982456	1	33	0.0	-37.85	292.60	-3.59	-41.44
COCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004982457	0	41	0.0	-57.00	332.03	0.23	-56.77
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004982459	0	38	0.0	-58.68	320.66	-1.34	-60.02
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004982460	0	37	0.0	-36.31	303.51	-0.77	-37.08
COCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004982461	0	38	0.0	-41.64	299.41	-1.10	-42.74
COCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004982462	0	38	0.0	-66.52	303.17	-0.05	-66.57
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004982464	0	38	0.0	-60.55	307.27	-0.86	-61.41
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC	REAL250004982465	0	36	0.0	-61.54	299.36	-2.19	-63.73
COCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004982466	0	34	0.0	-61.73	289.84	-2.29	-64.02
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004982467	1	38	0.0	-48.16	306.08	-1.53	-49.69
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004982468	0	37	0.0	-75.04	322.83	-0.85	-75.89
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004982469	0	37	0.0	-65.96	303.15	-2.09	-68.05
COCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004982472	0	41	0.0	-69.78	329.47	-1.15	-70.93
COCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004982473	0	37	0.0	-63.36	302.97	-1.28	-64.64
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004982474	0	37	0.0	-40.30	304.82	-1.29	-41.59
COCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004982475	0	37	0.0	-39.35	304.92	-1.21	-40.56
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004982476	0	35	0.0	-47.45	292.67	-3.96	-51.41
COCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004982477	0	34	0.0	-68.39	296.66	-1.98	-70.37
COCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004982478	0	40	0.0	-55.68	320.60	-0.79	-56.47
COCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004982479	0	39	0.0	-54.48	312.63	-1.39	-55.87
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004982480	0	40	0.0	-56.02	314.68	-0.47	-56.49
COCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004982481	0	41	0.0	-39.22	327.54	0.15	-39.07
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004982482	1	37	0.0	-44.70	302.43	-1.67	-46.37
COCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004982483	0	38	0.0	-58.06	312.04	-0.85	-58.91
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004982484	1	40	0.0	-44.45	327.62	-1.31	-45.76
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004982485	1	41	0.0	-47.07	330.05	-0.46	-47.53
COCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004982486	0	41	0.0	-45.64	313.67	-1.30	-46.94
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004982489	0	41	0.0	-55.05	332.79	-0.92	-55.97
COCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004982490	0	37	0.0	-46.86	301.04	-1.30	-48.16
COCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004982491	0	41	0.0	-79.97	323.10	-1.37	-81.34
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004982493	0	38	0.0	-42.32	306.32	-0.44	-42.76
COCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004982494	0	37	0.0	-64.47	303.42	-2.22	-66.69
COCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004982495	0	39	0.0	-67.88	310.69	-0.05	-67.93
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004982497	1	40	0.0	-45.85	335.26	-2.96	-48.81
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982498	1	37	0.0	-45.71	314.98	-3.71	-49.42
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004982499	0	37	0.0	-40.30	304.81	-1.28	-41.58
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004982500	1	41	0.0	-46.30	330.86	-2.97	-49.27
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004982501	0	35	0.0	-64.56	296.79	-4.29	-68.85
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC	REAL250004982502	0	34	0.0	-50.95	297.66	-1.24	-52.19
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004982503	0	37	0.0	-63.89	300.18	-1.06	-64.95
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004982504	1	39	0.0	-40.88	309.25	-1.77	-42.65
COCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004982506	0	34	0.0	-42.01	294.43	-1.42	-43.43
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004982507	0	41	0.0	-52.04	317.91	-1.36	-53.40
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004982508	0	37	0.0	-65.95	303.13	-2.09	-68.04
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004982509	0	38	0.0	-71.70	311.90	-2.79	-74.49
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004982510	0	41	0.0	-58.76	320.97	-0.50	-59.26
COCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004982512	0	37	0.0	-60.47	304.31	-1.01	-61.48
COCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004982513	0	40	0.0	-74.53	313.26	-1.62	-76.15
COCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004982514	0	38	0.0	-69.29	320.41	-3.29	-72.58
COCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004982518	0	33	0.0	-80.53	296.38	-3.34	-83.87
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004982519	0	38	0.0	-53.65	314.89	0.51	-53.14
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004982520	0	41	0.0	-55.63	309.25	-0.92	-56.55
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004982521	0	39	0.0	-36.35	317.76	-2.12	-38.47
COCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004982522	1	30	0.0	-80.56	277.88	-4.10	-84.66
COCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004982523	1	41	0.0	-43.67	313.33	-0.80	-44.47
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004982524	0	34	0.0	-58.42	285.29	-2.80	-61.22
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004982525	0	40	0.0	-51.64	318.97	-1.21	-52.85
COCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004982526	0	38	0.0	-57.14	305.54	-0.38	-57.52
COCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004982528	0	38	0.0	-68.82	309.12	-2.61	-71.43
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004982529	0	38	0.0	-41.86	295.38	-1.43	-43.29
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004982530	0	41	0.0	-71.95	327.25	-0.02	-71.97
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004982531	0	38	0.0	-41.51	310.01	0.25	-41.26
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004982534	1	41	0.0	-43.68	313.33	-0.78	-44.46
COCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004982535	1	35	0.0	-53.48	298.32	-1.82	-55.30
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004982537	0	37	0.0	-67.31	324.96	-2.71	-70.02
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004982538	0	38	0.0	-61.22	314.88	-2.76	-63.98
COCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004982539	0	38	0.0	-69.85	315.93	-3.62	-73.47
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004982540	0	39	0.0	-40.73	315.69	-1.62	-42.35
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004982541	0	35	0.0	-46.40	288.86	-2.53	-48.93
COCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004982542	0	31	0.0	-66.80	282.13	-5.21	-72.01
COCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004982542	1	31	0.0	-82.91	282.03	-5.21	-88.12
COCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004982543	0	37	0.0	-36.71	300.48	-0.76	-37.47
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004982544	0	38	0.0	-66.07	306.33	-0.87	-66.94
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004982545	0	36	0.0	-40.41	293.70	-2.40	-42.81
COCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004982546	0	36	0.0	-40.43	293.69	-2.39	-42.82
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004982547	0	37	0.0	-36.69	300.47	-0.76	-37.45
COCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004982548	0	35	0.0	-45.42	296.07	-1.52	-46.94
COCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004982550	0	39	0.0	-40.72	315.70	-1.62	-42.34
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004982551	0	37	0.0	-48.76	300.13	-1.06	-49.82
COCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004982552	0	41	0.0	-60.36	322.08	-0.26	-60.62
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004982553	1	33	0.0	-49.42	299.08	-2.59	-52.01
COCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004982554	1	33	0.0	-76.77	303.74	-3.80	-80.57
COCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004982555	0	35	0.0	-64.09	293.35	-1.23	-65.32
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004982556	0	38	0.0	-54.97	313.39	-0.89	-55.86
CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCC[NH2+]C1	REAL250004982557	0	40	0.0	-41.69	308.36	0.08	-41.61
COCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004982558	0	38	0.0	-43.39	310.50	-0.13	-43.52
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004982559	0	35	0.0	-43.20	283.47	-4.40	-47.60
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004982560	0	34	0.0	-57.26	283.28	-2.66	-59.92
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004982561	0	40	0.0	-65.62	315.01	-0.98	-66.60
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004982562	1	38	0.0	-45.17	309.37	-1.01	-46.18
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004982563	1	35	0.0	-43.14	289.52	-1.05	-44.19
COCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004982565	0	33	0.0	-72.00	286.01	-4.91	-76.91
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004982568	0	38	0.0	-67.53	312.57	-0.65	-68.18
COCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004982569	0	41	0.0	-56.54	318.99	-0.04	-56.58
COCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004982570	0	33	0.0	-62.00	306.86	-3.64	-65.64
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004982571	1	30	0.0	-75.26	287.14	-4.31	-79.57
COCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004982572	0	34	0.0	-66.89	299.92	-3.36	-70.25
COCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004982573	0	43	0.0	-52.17	339.07	0.06	-52.11
COCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004982574	0	42	0.0	-50.64	326.81	-0.90	-51.54
COCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004982577	0	41	0.0	-69.02	338.19	-0.67	-69.69
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004982578	0	41	0.0	-70.50	326.95	0.00	-70.50
COCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004982579	0	37	0.0	-52.68	298.56	-1.43	-54.11
COCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004982580	0	41	0.0	-70.47	334.43	0.40	-70.07
COCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004982581	0	33	0.0	-65.64	281.04	-3.12	-68.76
COCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004982582	0	33	0.0	-83.69	299.39	-3.33	-87.02
COCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004982583	0	34	0.0	-46.14	284.76	-2.29	-48.43
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004982584	0	36	0.0	-41.37	310.11	-2.45	-43.82
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004982585	0	35	0.0	-55.83	290.52	-2.43	-58.26
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004982586	0	35	0.0	-68.87	289.57	-1.37	-70.24
COCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004982587	0	35	0.0	-66.66	295.87	-4.34	-71.00
COCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004982588	0	38	0.0	-58.10	308.63	-3.74	-61.84
COCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004982589	0	38	0.0	-58.60	304.32	-1.46	-60.06
COCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004982590	0	35	0.0	-66.75	288.66	-1.03	-67.78
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004982591	0	38	0.0	-54.43	305.58	-0.81	-55.24
COCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004982592	0	34	0.0	-65.34	286.37	-2.81	-68.15
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004982593	0	35	0.0	-66.92	296.79	-1.91	-68.83
COCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004982594	0	43	0.0	-61.30	327.28	-0.24	-61.54
COCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004982595	0	38	0.0	-89.45	318.43	-0.32	-89.77
COCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004982596	0	36	0.0	-44.00	294.26	-3.36	-47.36
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004982598	0	38	0.0	-62.06	309.60	-1.73	-63.79
COCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004982599	1	32	0.0	-68.14	286.39	-2.12	-70.26
COCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004982600	0	38	0.0	-65.64	311.80	-1.46	-67.10
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004982601	0	37	0.0	-52.33	299.75	-1.40	-53.73
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004982602	0	38	0.0	-57.16	311.03	-1.83	-58.99
COCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004982603	0	37	0.0	-63.52	304.56	-2.18	-65.70
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004982604	0	35	0.0	-51.69	289.79	-1.41	-53.10
COCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004982605	0	38	0.0	-68.23	299.25	-0.64	-68.87
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004982606	0	35	0.0	-53.70	294.38	-1.34	-55.04
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004982607	0	37	0.0	-51.87	310.42	-1.33	-53.20
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004982608	0	40	0.0	-60.21	319.17	-0.87	-61.08
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004982609	0	34	0.0	-73.55	291.45	-2.60	-76.15
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004982610	0	34	0.0	-67.10	294.26	-2.52	-69.62
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004982611	0	39	0.0	-57.35	320.06	-1.29	-58.64
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004982612	0	34	0.0	-36.64	297.44	-1.37	-38.01
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004982613	0	37	0.0	-39.37	312.13	-3.53	-42.90
COCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004982614	0	38	0.0	-50.66	304.55	-1.63	-52.29
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004982616	1	38	0.0	-45.35	308.48	-3.34	-48.69
COCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004982617	0	42	0.0	-78.46	336.69	-3.90	-82.36
COCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004982619	1	35	0.0	-38.27	290.96	-2.90	-41.17
COCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004982620	0	39	0.0	-75.42	321.52	-3.43	-78.85
COCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004982621	0	35	0.0	-39.65	286.36	-1.24	-40.89
COCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004982622	0	38	0.0	-41.83	315.67	-2.54	-44.37
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004982623	0	38	0.0	-40.20	319.11	-2.39	-42.59
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004982624	1	38	0.0	-47.56	307.18	-0.88	-48.44
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004982625	0	34	0.0	-79.04	305.00	-3.53	-82.57
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004982626	0	34	0.0	-55.72	285.00	-1.81	-57.53
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004982627	1	41	0.0	-43.82	325.27	0.54	-43.28
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004982628	1	41	0.0	-43.74	325.00	0.54	-43.20
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004982629	0	40	0.0	-72.30	321.75	0.98	-71.32
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCCC1	REAL250004982630	0	42	0.0	-48.53	324.35	2.11	-46.42
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004982631	0	40	0.0	-48.31	315.53	1.77	-46.54
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004982633	0	37	0.0	-48.86	301.01	0.98	-47.88
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004982634	0	40	0.0	-47.15	316.01	1.57	-45.58
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004982635	0	43	0.0	-65.89	332.94	2.51	-63.38
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004982636	0	40	0.0	-39.82	327.04	2.01	-37.81
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004982637	0	39	0.0	-56.13	306.65	1.05	-55.08
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982638	0	44	0.0	-50.06	333.69	0.66	-49.40
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004982639	0	45	0.0	-43.04	332.46	1.22	-41.82
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004982641	1	42	0.0	-55.99	350.20	1.34	-54.65
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004982642	0	38	0.0	-41.06	301.88	-0.16	-41.22
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004982643	0	37	0.0	-79.52	305.64	0.33	-79.19
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004982645	0	39	0.0	-45.17	312.50	0.76	-44.41
CC(C)CCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004982646	0	44	0.0	-46.10	333.93	1.53	-44.57
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004982647	0	47	0.0	-41.13	343.82	1.56	-39.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004982648	0	42	0.0	-67.49	326.33	0.89	-66.60
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004982649	0	43	0.0	-70.74	336.44	2.59	-68.15
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCC[NH2+]1	REAL250004982650	0	42	0.0	-45.96	325.01	2.58	-43.38
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982651	0	39	0.0	-59.52	315.70	1.48	-58.04
CC(C)CCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004982652	0	36	0.0	-77.40	310.58	-0.32	-77.72
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982654	0	39	0.0	-69.02	316.01	-0.78	-69.80
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004982655	0	40	0.0	-83.56	326.74	1.04	-82.52
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004982656	1	43	0.0	-52.88	337.10	1.58	-51.30
CC(C)CCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004982657	0	41	0.0	-81.66	338.20	2.70	-78.96
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004982658	0	47	0.0	-48.67	353.13	1.45	-47.22
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982659	0	42	0.0	-56.35	330.64	1.95	-54.40
CC(C)CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004982660	0	39	0.0	-52.10	314.92	1.17	-50.93
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004982662	0	39	0.0	-39.32	306.47	0.51	-38.81
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004982663	0	42	0.0	-45.91	319.16	0.91	-45.00
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004982664	0	42	0.0	-56.99	323.51	0.71	-56.28
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004982665	0	45	0.0	-44.62	336.72	1.26	-43.36
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004982666	0	42	0.0	-68.96	330.89	1.00	-67.96
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004982667	0	41	0.0	-59.04	320.90	2.04	-57.00
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004982668	0	43	0.0	-37.24	342.50	2.86	-34.38
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004982669	0	43	0.0	-42.25	333.89	2.12	-40.13
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982670	0	43	0.0	-47.84	342.60	0.35	-47.49
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004982671	0	40	0.0	-63.97	317.27	-0.13	-64.10
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004982672	0	37	0.0	-43.87	296.48	1.10	-42.77
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004982673	0	41	0.0	-56.25	324.71	-0.21	-56.46
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004982674	0	43	0.0	-57.39	327.98	0.02	-57.37
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004982675	0	37	0.0	-46.88	297.59	-0.37	-47.25
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004982676	0	39	0.0	-45.87	322.42	-0.24	-46.11
CC(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004982677	0	42	0.0	-52.83	343.43	2.77	-50.06
CC(C)CCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004982678	0	43	0.0	-58.70	341.43	2.54	-56.16
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004982679	1	35	0.0	-55.70	301.18	-3.88	-59.58
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004982680	0	36	0.0	-58.14	306.19	-0.01	-58.15
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004982681	0	43	0.0	-57.31	331.15	2.22	-55.09
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982682	0	43	0.0	-53.80	345.16	2.51	-51.29
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004982683	0	42	0.0	-53.27	330.90	1.83	-51.44
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004982684	0	40	0.0	-47.69	316.29	2.07	-45.62
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004982686	0	39	0.0	-86.76	327.34	1.59	-85.17
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004982687	0	39	0.0	-60.92	309.29	1.25	-59.67
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004982689	1	38	0.0	-44.18	302.46	0.22	-43.96
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004982690	1	41	0.0	-45.38	324.03	0.80	-44.58
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004982691	0	38	0.0	-71.12	311.33	0.08	-71.04
CC(C)CCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004982695	0	44	0.0	-75.56	354.32	1.64	-73.92
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004982697	1	39	0.0	-51.86	310.24	0.35	-51.51
CC(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004982698	0	42	0.0	-40.33	342.09	2.37	-37.96
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004982699	0	39	0.0	-76.60	327.34	1.58	-75.02
CC(C)CCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004982700	0	41	0.0	-73.09	332.83	0.86	-72.23
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004982704	0	42	0.0	-63.28	327.08	1.98	-61.30
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004982706	1	39	0.0	-48.49	312.32	0.84	-47.65
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982707	1	41	0.0	-48.12	323.02	0.61	-47.51
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004982708	0	43	0.0	-64.00	337.60	2.55	-61.45
CC(C)CCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004982709	0	36	0.0	-65.55	305.74	-3.65	-69.20
CC(C)CCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004982710	0	41	0.0	-62.85	322.82	-0.86	-63.71
CC(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004982711	0	39	0.0	-41.15	321.87	2.22	-38.93
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004982712	0	42	0.0	-59.48	323.51	0.74	-58.74
CC(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004982713	0	39	0.0	-51.77	321.74	1.93	-49.84
CC(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004982715	0	38	0.0	-39.24	307.37	1.18	-38.06
CC(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004982716	0	41	0.0	-51.82	328.93	1.75	-50.07
COC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CC[NH2+]CC1	REAL250004982717	0	43	0.0	-51.93	328.31	0.06	-51.87
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004982718	1	38	0.0	-44.18	302.46	0.22	-43.96
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982720	1	39	0.0	-47.45	331.08	0.51	-46.94
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004982721	1	38	0.0	-44.15	302.46	0.22	-43.93
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982722	1	41	0.0	-44.38	320.47	0.86	-43.52
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004982723	0	39	0.0	-38.91	310.94	1.59	-37.32
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004982724	0	45	0.0	-68.17	349.35	2.69	-65.48
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004982726	0	45	0.0	-70.77	349.51	2.72	-68.05
CC(C)CCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004982727	0	43	0.0	-69.99	343.64	1.63	-68.36
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982728	1	38	0.0	-44.40	307.85	0.04	-44.36
CC(C)CCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004982729	1	34	0.0	-40.49	292.28	0.53	-39.96
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982730	1	41	0.0	-44.41	329.34	0.82	-43.59
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004982732	0	42	0.0	-49.99	327.02	1.96	-48.03
CC(C)CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004982733	0	42	0.0	-59.43	343.36	2.00	-57.43
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004982734	0	42	0.0	-53.84	323.14	1.64	-52.20
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004982735	0	42	0.0	-43.51	323.12	1.89	-41.62
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004982737	0	42	0.0	-77.08	330.03	0.94	-76.14
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004982738	0	42	0.0	-59.51	323.50	0.74	-58.77
CC(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004982739	0	41	0.0	-39.93	317.68	0.73	-39.20
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004982742	0	39	0.0	-46.78	309.43	1.46	-45.32
CC(C)CCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004982743	0	40	0.0	-39.81	318.45	-0.14	-39.95
CC(C)CCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004982745	0	36	0.0	-61.91	302.14	-1.16	-63.07
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004982746	1	35	0.0	-80.61	313.59	-1.53	-82.14
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004982747	0	41	0.0	-62.74	324.29	0.49	-62.25
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004982749	0	38	0.0	-64.56	307.80	0.02	-64.54
C=CCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCC[NH2+]1	REAL250004982751	0	43	0.0	-44.65	339.25	3.06	-41.59
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004982753	0	38	0.0	-39.57	300.77	-0.11	-39.68
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004982755	0	36	0.0	-80.09	310.28	-0.32	-80.41
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004982756	0	40	0.0	-44.67	314.46	1.58	-43.09
CC(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004982757	0	41	0.0	-60.93	322.39	-1.16	-62.09
CC(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004982758	0	43	0.0	-42.02	346.28	1.01	-41.01
CC(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004982759	0	39	0.0	-40.25	311.23	1.06	-39.19
CC(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004982765	0	39	0.0	-71.10	318.50	1.36	-69.74
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004982766	0	43	0.0	-46.48	343.38	2.93	-43.55
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982769	0	47	0.0	-39.01	356.71	2.96	-36.05
CC(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004982770	0	41	0.0	-40.48	329.49	2.10	-38.38
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCC1	REAL250004982771	0	39	0.0	-48.42	307.96	1.54	-46.88
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982772	0	38	0.0	-39.91	307.08	1.17	-38.74
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982773	0	41	0.0	-39.57	328.57	1.95	-37.62
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004982774	0	39	0.0	-37.81	317.07	1.89	-35.92
CC(C)CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004982776	0	40	0.0	-69.06	321.36	0.55	-68.51
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004982777	0	42	0.0	-56.76	325.78	1.85	-54.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004982778	0	38	0.0	-84.70	326.90	-2.02	-86.72
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004982779	0	39	0.0	-64.09	310.84	1.29	-62.80
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004982780	0	37	0.0	-63.97	301.48	-0.02	-63.99
CC(C)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004982781	0	39	0.0	-43.05	309.08	0.37	-42.68
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004982782	0	40	0.0	-44.88	315.49	-0.26	-45.14
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004982783	1	39	0.0	-44.06	317.78	0.83	-43.23
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004982784	0	42	0.0	-65.47	333.27	2.06	-63.41
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004982785	0	40	0.0	-81.50	330.43	2.86	-78.64
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004982787	1	39	0.0	-45.02	314.25	0.62	-44.40
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982788	0	38	0.0	-55.94	307.47	1.05	-54.89
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982790	0	38	0.0	-41.20	304.21	1.01	-40.19
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004982791	0	42	0.0	-48.42	322.17	2.05	-46.37
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004982793	0	39	0.0	-42.99	318.85	1.62	-41.37
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004982794	0	42	0.0	-54.56	320.43	1.82	-52.74
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004982795	0	38	0.0	-68.29	322.68	-0.25	-68.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004982796	0	42	0.0	-85.49	345.05	2.30	-83.19
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982798	1	44	0.0	-44.48	346.91	1.34	-43.14
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004982799	0	42	0.0	-55.69	326.12	0.78	-54.91
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004982800	1	34	0.0	-39.41	292.50	0.56	-38.85
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004982801	0	39	0.0	-43.40	306.34	1.34	-42.06
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004982803	1	42	0.0	-51.93	330.10	1.02	-50.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004982804	1	45	0.0	-50.54	338.78	1.68	-48.86
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004982806	1	40	0.0	-45.02	321.07	-1.32	-46.34
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004982807	0	37	0.0	-39.54	297.62	-2.11	-41.65
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004982808	1	42	0.0	-52.69	324.41	0.95	-51.74
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004982810	0	42	0.0	-59.29	325.89	1.46	-57.83
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004982811	0	38	0.0	-43.18	318.16	-1.80	-44.98
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004982812	1	45	0.0	-51.78	347.97	1.44	-50.34
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004982813	0	41	0.0	-74.20	333.73	-0.96	-75.16
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982814	1	40	0.0	-55.50	325.48	-1.22	-56.72
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004982815	0	45	0.0	-58.32	337.20	1.40	-56.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)C)CC(OC)C1	REAL250004982816	0	43	0.0	-52.50	341.35	0.52	-51.98
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004982817	1	40	0.0	-50.55	319.36	-3.02	-53.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004982818	0	45	0.0	-38.43	343.71	2.65	-35.78
CC(C)CCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004982820	0	38	0.0	-46.16	307.83	-0.88	-47.04
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004982821	0	36	0.0	-45.31	312.32	0.54	-44.77
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004982822	0	43	0.0	-43.32	325.65	2.22	-41.10
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004982823	0	36	0.0	-51.74	306.68	-0.43	-52.17
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004982824	0	43	0.0	-39.69	333.59	2.51	-37.18
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004982825	1	39	0.0	-50.85	321.83	0.83	-50.02
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982826	1	40	0.0	-48.77	325.09	-1.26	-50.03
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004982827	0	36	0.0	-49.06	305.05	-0.49	-49.55
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004982828	0	42	0.0	-39.41	330.71	2.06	-37.35
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004982829	0	38	0.0	-51.82	322.56	-0.53	-52.35
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004982830	1	41	0.0	-48.21	315.73	0.42	-47.79
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004982831	0	43	0.0	-40.78	338.40	2.43	-38.35
CC(C)CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004982832	0	39	0.0	-52.79	315.20	1.35	-51.44
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004982833	0	42	0.0	-44.67	323.19	1.83	-42.84
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004982834	1	39	0.0	-49.54	323.51	0.63	-48.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004982835	0	40	0.0	-42.88	319.30	2.12	-40.76
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004982836	1	45	0.0	-49.28	324.58	1.70	-47.58
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004982837	0	43	0.0	-45.04	326.08	2.37	-42.67
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004982838	0	39	0.0	-53.13	310.65	0.23	-52.90
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004982839	0	43	0.0	-61.14	347.56	1.68	-59.46
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004982840	0	42	0.0	-37.44	330.40	2.25	-35.19
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004982841	0	43	0.0	-42.89	325.70	2.02	-40.87
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004982842	0	43	0.0	-70.11	330.06	2.97	-67.14
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004982844	1	43	0.0	-50.34	332.97	1.49	-48.85
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004982845	0	42	0.0	-40.60	331.82	1.78	-38.82
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004982846	0	42	0.0	-40.49	331.81	1.80	-38.69
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004982847	0	40	0.0	-49.30	319.56	-0.94	-50.24
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004982848	1	37	0.0	-50.22	302.29	0.28	-49.94
CC(C)CCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004982849	0	44	0.0	-55.55	339.52	1.62	-53.93
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004982850	0	45	0.0	-57.76	341.57	2.55	-55.21
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004982851	1	42	0.0	-45.56	329.32	1.35	-44.21
CC(C)CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004982853	0	42	0.0	-48.16	327.93	1.72	-46.44
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004982855	0	43	0.0	-43.47	333.21	2.58	-40.89
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004982856	0	42	0.0	-66.18	330.34	0.79	-65.39
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004982857	0	42	0.0	-41.43	331.70	1.74	-39.69
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004982858	0	39	0.0	-42.79	321.32	1.60	-41.19
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004982859	0	39	0.0	-55.43	309.57	0.44	-54.99
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004982860	0	45	0.0	-54.29	345.86	1.81	-52.48
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004982861	0	43	0.0	-60.20	332.43	2.64	-57.56
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004982862	0	43	0.0	-42.48	336.90	3.27	-39.21
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004982864	0	37	0.0	-67.54	306.95	0.43	-67.11
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004982865	1	40	0.0	-54.51	325.20	1.20	-53.31
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982866	0	43	0.0	-63.71	341.77	0.26	-63.45
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004982867	0	44	0.0	-41.50	342.59	1.39	-40.11
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004982869	0	41	0.0	-39.94	317.68	0.73	-39.21
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004982870	0	41	0.0	-41.20	320.59	0.63	-40.57
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004982871	0	42	0.0	-37.52	327.36	2.26	-35.26
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004982872	0	44	0.0	-42.86	342.46	1.24	-41.62
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004982873	0	42	0.0	-49.93	327.02	1.96	-47.97
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982874	0	38	0.0	-41.38	303.93	0.12	-41.26
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982875	0	38	0.0	-41.35	303.93	0.12	-41.23
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004982876	1	35	0.0	-78.10	314.03	-1.30	-79.40
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004982877	0	39	0.0	-69.13	326.82	-0.34	-69.47
CC(C)CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004982878	0	47	0.0	-53.46	353.70	2.11	-51.35
CC(C)CCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004982880	0	42	0.0	-54.07	325.45	1.59	-52.48
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004982881	0	40	0.0	-57.37	317.41	0.58	-56.79
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004982882	0	40	0.0	-71.03	316.61	1.66	-69.37
CC(C)CCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004982883	0	40	0.0	-68.75	322.77	-1.32	-70.07
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004982884	0	43	0.0	-59.21	335.52	-0.72	-59.93
CC(C)CCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004982885	0	43	0.0	-60.04	331.21	1.55	-58.49
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004982886	0	40	0.0	-69.05	315.56	1.99	-67.06
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004982887	0	43	0.0	-56.09	332.47	2.20	-53.89
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004982888	0	39	0.0	-67.20	313.26	0.21	-66.99
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004982889	0	40	0.0	-68.57	323.68	1.11	-67.46
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004982890	0	42	0.0	-53.90	326.65	1.62	-52.28
CC(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004982891	0	43	0.0	-59.55	337.92	1.19	-58.36
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004982892	1	43	0.0	-46.26	335.38	-0.32	-46.58
COCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004982894	1	39	0.0	-45.45	319.88	-1.69	-47.14
COCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004982895	1	39	0.0	-45.30	319.60	-1.70	-47.00
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004982896	0	38	0.0	-73.80	316.36	-1.25	-75.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCOC)CCCC1	REAL250004982897	0	40	0.0	-50.64	318.95	-0.12	-50.76
COCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004982898	0	38	0.0	-50.36	310.14	-0.46	-50.82
COCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004982900	0	35	0.0	-50.92	295.61	-1.26	-52.18
COCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004982901	0	38	0.0	-49.09	310.62	-0.66	-49.75
COCCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004982902	0	41	0.0	-67.25	327.55	0.28	-66.97
COCCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004982903	0	38	0.0	-41.25	321.59	-0.22	-41.47
COCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004982904	0	37	0.0	-57.58	301.26	-1.18	-58.76
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982905	0	42	0.0	-51.89	328.30	-1.57	-53.46
COCCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004982906	0	43	0.0	-44.55	327.07	-1.01	-45.56
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004982907	1	40	0.0	-57.73	344.82	-0.89	-58.62
COCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004982908	0	34	0.0	-49.43	292.57	-2.46	-51.89
COCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004982909	0	36	0.0	-62.00	296.45	-2.46	-64.46
COCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004982910	0	35	0.0	-81.08	300.25	-1.90	-82.98
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004982912	0	37	0.0	-46.70	307.10	-1.47	-48.17
COCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004982913	0	42	0.0	-44.26	327.90	-0.83	-45.09
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004982914	0	45	0.0	-42.87	336.05	-0.31	-43.18
COCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004982915	0	40	0.0	-68.86	320.93	-1.34	-70.20
COCCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004982916	0	41	0.0	-51.79	330.95	0.30	-51.49
CCC1(C(=O)[N-]S(=O)(=O)CCCOC)CCC[NH2+]1	REAL250004982917	0	40	0.0	-48.12	319.62	0.35	-47.77
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCOC)C1	REAL250004982918	0	37	0.0	-60.89	310.31	-0.75	-61.64
COCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004982919	0	34	0.0	-78.65	305.19	-2.56	-81.21
COCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004982921	0	37	0.0	-70.11	311.24	-3.14	-73.25
COCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004982922	0	38	0.0	-84.98	321.35	-1.18	-86.16
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004982923	1	41	0.0	-55.01	331.71	-0.65	-55.66
COCCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004982924	0	39	0.0	-83.28	332.80	0.47	-82.81
COCCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004982925	0	45	0.0	-48.05	344.89	-0.58	-48.63
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982926	0	40	0.0	-57.76	325.24	-0.28	-58.04
COCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004982927	0	37	0.0	-53.34	309.53	-1.07	-54.41
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004982929	0	37	0.0	-41.21	301.06	-1.72	-42.93
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004982930	0	40	0.0	-47.33	313.76	-1.32	-48.65
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004982931	0	40	0.0	-58.10	318.11	-1.52	-59.62
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004982932	0	43	0.0	-46.55	331.32	-0.97	-47.52
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004982933	0	40	0.0	-70.35	325.49	-1.24	-71.59
COCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004982934	0	39	0.0	-60.50	315.51	-0.19	-60.69
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004982935	0	41	0.0	-38.86	337.11	0.63	-38.23
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004982936	0	41	0.0	-43.83	328.50	-0.12	-43.95
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004982937	0	41	0.0	-49.94	337.21	-1.88	-51.82
COCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004982938	0	38	0.0	-66.02	311.88	-2.36	-68.38
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004982939	0	35	0.0	-45.54	291.10	-1.13	-46.67
COCCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004982940	0	39	0.0	-57.60	319.32	-2.44	-60.04
COCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004982941	0	41	0.0	-59.73	322.58	-2.21	-61.94
COCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004982942	0	35	0.0	-49.14	292.20	-2.60	-51.74
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004982943	0	37	0.0	-47.40	317.03	-2.47	-49.87
COCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004982944	0	40	0.0	-54.37	338.04	0.54	-53.83
COCCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004982945	0	41	0.0	-60.21	336.04	0.31	-59.90
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004982946	1	33	0.0	-56.85	295.79	-6.12	-62.97
COCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004982947	0	34	0.0	-59.44	300.81	-2.24	-61.68
COCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004982948	0	41	0.0	-58.75	325.76	-0.01	-58.76
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982949	0	41	0.0	-55.49	339.76	0.27	-55.22
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004982950	0	40	0.0	-54.56	325.51	-0.40	-54.96
COCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004982951	0	38	0.0	-49.68	310.91	-0.15	-49.83
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004982953	0	37	0.0	-87.98	321.94	-0.64	-88.62
COCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004982954	0	37	0.0	-62.69	303.89	-0.98	-63.67
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004982955	1	36	0.0	-46.27	296.16	-2.34	-48.61
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004982956	1	39	0.0	-47.01	318.64	-1.43	-48.44
COCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004982957	0	36	0.0	-72.42	305.94	-2.16	-74.58
COCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004982961	0	42	0.0	-76.72	348.93	-0.59	-77.31
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004982963	1	37	0.0	-53.98	304.84	-1.88	-55.86
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004982964	0	37	0.0	-77.67	321.95	-0.65	-78.32
COCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004982965	0	39	0.0	-74.32	327.43	-1.37	-75.69
COCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004982969	0	40	0.0	-64.38	321.68	-0.25	-64.63
COCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004982971	1	37	0.0	-51.62	305.51	-1.39	-53.01
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982972	1	39	0.0	-50.17	317.90	-1.58	-51.75
COCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004982973	0	34	0.0	-55.82	285.18	-1.73	-57.55
COCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004982974	0	41	0.0	-66.55	330.86	0.38	-66.17
COCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004982975	0	34	0.0	-66.76	300.35	-5.88	-72.64
COCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004982976	0	39	0.0	-64.05	317.43	-3.09	-67.14
COCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004982977	0	37	0.0	-42.85	316.48	-0.01	-42.86
COCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004982978	0	40	0.0	-60.65	318.12	-1.49	-62.14
COCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004982979	0	37	0.0	-53.28	316.35	-0.30	-53.58
COCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004982981	0	36	0.0	-40.93	301.98	-1.05	-41.98
COCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004982982	0	39	0.0	-53.40	323.53	-0.48	-53.88
COCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004982983	0	34	0.0	-40.90	294.79	-0.86	-41.76
COCCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004982984	0	41	0.0	-53.10	322.92	-2.17	-55.27
COCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004982985	1	36	0.0	-45.84	297.07	-2.02	-47.86
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004982986	0	34	0.0	-42.96	285.11	-1.52	-44.48
COCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004982988	1	37	0.0	-49.16	325.69	-1.73	-50.89
COCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004982989	1	36	0.0	-46.34	295.76	-2.35	-48.69
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982990	1	39	0.0	-46.02	315.07	-1.38	-47.40
COCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004982991	0	37	0.0	-40.37	305.55	-0.64	-41.01
COCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004982992	0	43	0.0	-69.59	343.96	0.46	-69.13
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004982993	0	34	0.0	-67.01	289.29	-2.53	-69.54
COCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004982994	0	43	0.0	-71.96	344.12	0.49	-71.47
COCCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004982995	0	41	0.0	-71.41	338.25	-0.61	-72.02
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982996	1	36	0.0	-46.08	302.45	-2.19	-48.27
COCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004982997	1	32	0.0	-42.20	286.89	-1.70	-43.90
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982998	1	39	0.0	-46.05	323.95	-1.41	-47.46
COCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004983000	0	40	0.0	-51.13	321.62	-0.27	-51.40
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004983001	0	40	0.0	-55.29	317.74	-0.59	-55.88
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004983002	0	40	0.0	-44.93	317.73	-0.34	-45.27
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004983004	0	40	0.0	-78.31	324.63	-1.29	-79.60
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004983005	0	40	0.0	-60.56	318.11	-1.49	-62.05
COCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004983006	0	39	0.0	-41.40	312.28	-1.50	-42.90
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004983008	1	34	0.0	-53.06	286.67	-2.41	-55.47
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004983010	0	37	0.0	-48.95	304.03	-0.77	-49.72
COCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004983011	0	38	0.0	-41.35	313.06	-2.37	-43.72
COCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004983013	0	34	0.0	-63.22	296.74	-3.39	-66.61
COCCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004983014	1	33	0.0	-82.09	308.20	-3.77	-85.86
COCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004983015	0	39	0.0	-63.73	318.54	-1.98	-65.71
COCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004983017	0	36	0.0	-66.11	302.41	-2.21	-68.32
C=CCC1(C(=O)[N-]S(=O)(=O)CCCOC)CCC[NH2+]1	REAL250004983019	0	41	0.0	-46.68	333.86	0.83	-45.85
COCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004983021	0	36	0.0	-41.74	295.30	-2.35	-44.09
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004983023	0	34	0.0	-81.46	304.88	-2.55	-84.01
COCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004983024	0	38	0.0	-46.42	309.07	-0.65	-47.07
COCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004983025	0	39	0.0	-62.63	317.00	-3.40	-66.03
COCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004983026	0	41	0.0	-43.83	340.89	-1.22	-45.05
COCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004983027	0	37	0.0	-41.74	305.84	-1.17	-42.91
COCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004983031	0	34	0.0	-55.96	287.69	-2.02	-57.98
COCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004983032	0	41	0.0	-48.55	337.98	0.70	-47.85
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004983035	0	45	0.0	-40.59	351.31	0.72	-39.87
COCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004983036	0	39	0.0	-42.22	324.10	-0.13	-42.35
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCOC)CCC1	REAL250004983037	0	37	0.0	-50.45	302.56	-0.69	-51.14
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004983038	0	36	0.0	-41.56	301.69	-1.05	-42.61
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004983039	0	39	0.0	-41.20	323.19	-0.29	-41.49
COCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004983040	0	37	0.0	-39.43	311.68	-0.34	-39.77
COCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004983042	0	38	0.0	-70.35	315.97	-1.68	-72.03
COCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004983043	0	40	0.0	-58.17	320.39	-0.38	-58.55
COCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004983044	0	36	0.0	-85.68	321.50	-4.25	-89.93
COCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004983045	0	37	0.0	-65.37	305.45	-0.94	-66.31
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004983046	0	35	0.0	-65.81	296.09	-2.25	-68.06
COCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004983047	0	37	0.0	-44.47	303.68	-1.87	-46.34
COCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004983048	0	38	0.0	-46.36	310.10	-2.49	-48.85
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004983049	1	37	0.0	-45.73	312.39	-1.40	-47.13
COCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004983050	0	40	0.0	-66.69	327.88	-0.17	-66.86
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004983051	0	38	0.0	-82.69	325.04	0.63	-82.06
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004983053	1	37	0.0	-46.73	308.85	-1.61	-48.34
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004983054	0	36	0.0	-57.39	302.08	-1.18	-58.57
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004983056	0	36	0.0	-42.88	298.82	-1.22	-44.10
COCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004983057	0	34	0.0	-66.99	289.31	-2.53	-69.52
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004983058	0	40	0.0	-50.64	316.78	-0.18	-50.82
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004983060	0	37	0.0	-44.19	313.45	-0.61	-44.80
COCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004983061	0	40	0.0	-56.00	315.04	-0.41	-56.41
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004983062	0	36	0.0	-69.52	317.28	-2.49	-72.01
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004983064	1	42	0.0	-46.23	341.52	-0.89	-47.12
COCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004983065	0	40	0.0	-57.24	320.72	-1.45	-58.69
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004983066	1	32	0.0	-41.09	287.11	-1.67	-42.76
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004983067	0	37	0.0	-45.00	300.95	-0.89	-45.89
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004983069	1	40	0.0	-54.07	324.71	-1.21	-55.28
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004983070	1	43	0.0	-52.68	333.39	-0.55	-53.23
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004983072	1	38	0.0	-46.76	315.67	-3.55	-50.31
COCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004983073	0	35	0.0	-41.35	292.20	-4.35	-45.70
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004983074	1	40	0.0	-54.92	319.02	-1.29	-56.21
COCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004983076	0	40	0.0	-60.72	320.42	-0.77	-61.49
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004983077	0	36	0.0	-44.76	312.77	-4.03	-48.79
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004983078	1	43	0.0	-53.86	342.58	-0.79	-54.65
COCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004983079	0	39	0.0	-75.48	328.34	-3.19	-78.67
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004983080	1	38	0.0	-57.68	320.09	-3.45	-61.13
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004983081	0	43	0.0	-59.48	331.81	-0.83	-60.31
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCOC)CC1	REAL250004983082	0	34	0.0	-51.15	292.92	-1.41	-52.56
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCOC)CC(OC)C1	REAL250004983083	0	41	0.0	-54.58	335.96	-1.71	-56.29
COCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004983084	1	38	0.0	-52.77	313.97	-5.25	-58.02
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004983085	0	43	0.0	-40.11	338.32	0.42	-39.69
COCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004983087	0	36	0.0	-48.18	302.44	-3.11	-51.29
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004983088	0	34	0.0	-46.53	306.92	-1.69	-48.22
COCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004983089	0	41	0.0	-45.09	320.26	-0.02	-45.11
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004983090	0	34	0.0	-53.03	301.29	-2.66	-55.69
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004983091	0	41	0.0	-41.38	328.19	0.28	-41.10
COCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004983092	1	38	0.0	-50.93	319.59	-3.48	-54.41
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004983093	0	34	0.0	-50.22	299.66	-2.72	-52.94
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004983094	0	40	0.0	-41.08	325.32	-0.18	-41.26
COCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004983095	0	36	0.0	-53.25	317.16	-2.77	-56.02
COCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004983096	1	39	0.0	-50.30	310.34	-1.81	-52.11
COCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004983097	0	41	0.0	-42.36	333.01	0.20	-42.16
COCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004983098	0	37	0.0	-54.37	309.81	-0.88	-55.25
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004983099	0	40	0.0	-46.31	317.80	-0.40	-46.71
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004983100	0	38	0.0	-44.48	313.91	-0.11	-44.59
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004983101	1	43	0.0	-51.13	319.18	-0.53	-51.66
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004983102	0	41	0.0	-46.72	320.69	0.14	-46.58
COCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004983103	0	37	0.0	-55.02	305.26	-2.00	-57.02
COCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004983104	0	41	0.0	-63.14	342.16	-0.56	-63.70
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004983105	0	40	0.0	-39.07	325.01	0.02	-39.05
COCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004983106	0	41	0.0	-45.71	320.87	-0.31	-46.02
COCCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004983107	0	41	0.0	-72.10	324.66	0.74	-71.36
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004983109	1	41	0.0	-52.40	327.57	-0.74	-53.14
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004983110	0	40	0.0	-42.25	326.42	-0.45	-42.70
COCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004983111	0	40	0.0	-42.11	326.42	-0.43	-42.54
COCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004983112	0	38	0.0	-51.33	314.17	-3.17	-54.50
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004983113	1	35	0.0	-52.38	296.90	-1.95	-54.33
COCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004983114	0	42	0.0	-69.85	332.77	-0.82	-70.67
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004983115	0	43	0.0	-59.04	336.18	0.32	-58.72
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004983116	1	40	0.0	-47.22	323.92	-0.89	-48.11
COCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004983118	0	40	0.0	-49.67	322.53	-0.51	-50.18
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004983120	0	41	0.0	-45.04	327.82	0.35	-44.69
COCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004983121	0	40	0.0	-67.34	324.94	-1.44	-68.78
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004983122	0	40	0.0	-43.02	326.30	-0.49	-43.51
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004983123	0	37	0.0	-61.72	306.79	-2.02	-63.74
COCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004983124	0	43	0.0	-56.42	340.47	-0.42	-56.84
COCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004983125	0	41	0.0	-62.37	327.04	0.41	-61.96
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004983126	0	41	0.0	-44.13	331.51	1.03	-43.10
COCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004983128	0	35	0.0	-68.94	301.56	-1.80	-70.74
COCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004983129	1	38	0.0	-55.87	319.81	-1.03	-56.90
COCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004983130	0	41	0.0	-65.53	336.37	-1.97	-67.50
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004983131	0	42	0.0	-43.07	337.19	-0.84	-43.91
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004983133	0	39	0.0	-41.42	312.29	-1.50	-42.92
COCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004983134	0	39	0.0	-41.36	312.69	-1.51	-42.87
COCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004983135	0	40	0.0	-39.06	321.97	0.03	-39.03
COCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004983136	0	42	0.0	-44.33	337.07	-0.99	-45.32
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004983137	0	40	0.0	-67.07	321.68	-0.26	-67.33
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004983138	0	36	0.0	-42.89	298.54	-2.12	-45.01
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004983139	0	36	0.0	-42.88	298.54	-2.12	-45.00
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004983140	1	33	0.0	-79.57	308.64	-3.53	-83.10
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004983141	0	37	0.0	-70.54	321.42	-2.57	-73.11
COCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004983142	0	45	0.0	-55.74	348.29	-0.12	-55.86
COCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004983144	0	40	0.0	-55.32	320.06	-0.65	-55.97
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004983145	0	38	0.0	-58.83	312.01	-1.65	-60.48
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004983146	0	38	0.0	-72.26	311.22	-0.57	-72.83
COCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004983147	0	38	0.0	-70.06	317.37	-3.55	-73.61
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004983148	0	41	0.0	-60.30	330.13	-2.95	-63.25
COCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004983149	0	41	0.0	-61.02	325.82	-0.68	-61.70
COCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004983150	0	38	0.0	-70.38	310.16	-0.25	-70.63
COCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004983151	0	41	0.0	-57.46	327.07	-0.03	-57.49
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004983152	0	37	0.0	-68.52	307.87	-2.03	-70.55
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004983153	0	38	0.0	-69.61	318.29	-1.12	-70.73
COCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004983154	0	40	0.0	-55.34	321.25	-0.62	-55.96
COCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004983155	0	41	0.0	-61.41	332.53	-1.04	-62.45
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004983156	1	41	0.0	-47.96	329.98	-2.55	-50.51
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983158	0	42	0.0	-55.27	331.29	1.25	-54.02
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCOCC1	REAL250004983159	0	41	0.0	-41.99	321.21	-0.31	-42.30
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCCCC1	REAL250004983160	0	43	0.0	-40.98	330.34	2.09	-38.89
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)CC3CC3)CC12	REAL250004983161	0	38	0.0	-60.53	302.46	1.04	-59.49
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983162	0	37	0.0	-38.40	298.39	1.73	-36.67
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)[C@H]2C[C@H]21	REAL250004983163	0	35	0.0	-73.27	292.98	0.48	-72.79
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2CCC1CC2	REAL250004983164	1	41	0.0	-51.79	313.46	1.34	-50.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004983165	0	37	0.0	-49.45	295.37	1.58	-47.87
O=C([N-]S(=O)(=O)CC1CC1)C12CCC1CC[NH2+]2	REAL250004983167	0	35	0.0	-48.58	285.72	1.37	-47.21
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]C1	REAL250004983169	0	41	0.0	-47.38	324.77	0.93	-46.45
O=C([N-]S(=O)(=O)CC1CC1)C12CCC(C[NH2+]1)C2	REAL250004983170	0	35	0.0	-47.75	286.94	1.08	-46.67
O=C([N-]S(=O)(=O)CC1CC1)C12CC1C[NH2+]CCC2	REAL250004983171	0	38	0.0	-66.53	303.88	1.97	-64.56
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983172	0	41	0.0	-77.89	330.34	1.71	-76.18
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983174	0	39	0.0	-42.23	317.96	1.13	-41.10
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983175	0	39	0.0	-48.07	330.43	0.39	-47.68
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004983176	0	31	0.0	-83.11	289.98	0.13	-82.98
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983177	0	39	0.0	-42.27	317.96	1.13	-41.14
N#CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC[NH2+]CC1	REAL250004983178	0	38	0.0	-63.70	315.75	1.57	-62.13
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983179	0	37	0.0	-60.10	304.55	1.73	-58.37
CC(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCC[NH2+]C1	REAL250004983180	0	43	0.0	-69.27	333.04	2.54	-66.73
CC(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CC[NH2+]CC1	REAL250004983181	0	43	0.0	-72.43	333.22	2.57	-69.86
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004983182	0	33	0.0	-82.24	304.25	-1.40	-83.64
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983183	0	35	0.0	-40.47	298.07	1.48	-38.99
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)CC1CC1	REAL250004983184	0	41	0.0	-66.52	302.95	1.74	-64.78
O=C([N-]S(=O)(=O)CC1CC1)C1=CCC[NH2+]CC1	REAL250004983185	0	35	0.0	-74.02	286.64	1.59	-72.43
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCCCC1	REAL250004983186	1	43	0.0	-46.46	325.94	1.63	-44.83
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983188	0	39	0.0	-67.16	304.91	0.19	-66.97
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983189	0	40	0.0	-43.79	303.49	0.69	-43.10
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2CC[NH2+]CC2=N1	REAL250004983190	0	37	0.0	-83.83	314.58	1.17	-82.66
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983191	0	37	0.0	-52.04	297.84	0.92	-51.12
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983192	1	37	0.0	-38.61	325.28	0.40	-38.21
[NH3+]C1CC2=CC=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=C2C1	REAL250004983194	0	38	0.0	-92.12	321.76	2.20	-89.92
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]CC1	REAL250004983195	0	41	0.0	-56.98	324.80	0.69	-56.29
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]C1	REAL250004983196	0	38	0.0	-53.04	312.87	0.02	-53.02
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983197	1	37	0.0	-56.71	321.22	0.81	-55.90
CC(C)C(C(=O)[N-]S(=O)(=O)CC1CC1)C(C)[NH3+]	REAL250004983199	0	39	0.0	-49.97	301.60	0.94	-49.03
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983200	0	42	0.0	-40.42	312.63	1.15	-39.27
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983201	1	34	0.0	-51.56	299.72	0.03	-51.53
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983202	0	37	0.0	-73.72	295.88	0.39	-73.33
O=C([N-]S(=O)(=O)CC1CC1)C1CC12CCC[NH2+]C2	REAL250004983203	0	38	0.0	-72.22	310.33	2.03	-70.19
CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]1	REAL250004983204	0	37	0.0	-47.03	296.33	1.90	-45.13
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983205	0	40	0.0	-47.94	332.99	3.56	-44.38
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CO1	REAL250004983206	0	31	0.0	-78.34	281.61	-0.85	-79.19
O=C([N-]S(=O)(=O)CC1CC1)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004983207	0	38	0.0	-67.44	321.72	-0.10	-67.54
O=C([N-]S(=O)(=O)CC1CC1)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004983207	1	38	0.0	-87.22	322.74	0.04	-87.18
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983209	0	37	0.0	-76.28	327.06	0.92	-75.36
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983210	0	34	0.0	-69.62	287.07	-1.28	-70.90
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)C2	REAL250004983211	0	35	0.0	-84.53	297.77	0.52	-84.01
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2(CCC2)C1	REAL250004983212	1	38	0.0	-52.98	306.97	1.05	-51.93
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983213	0	36	0.0	-82.11	309.21	2.16	-79.95
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983214	0	42	0.0	-49.98	324.08	0.94	-49.04
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983215	0	37	0.0	-57.41	298.37	1.38	-56.03
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004983216	0	41	0.0	-73.48	332.31	2.90	-70.58
O=C([N-]S(=O)(=O)CC1CC1)C(F)C1CC[NH2+]C1	REAL250004983217	0	34	0.0	-63.88	286.17	0.72	-63.16
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983218	0	35	0.0	-54.44	294.79	-1.84	-56.28
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983220	0	37	0.0	-68.58	301.04	0.40	-68.18
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983221	0	37	0.0	-46.70	290.18	0.38	-46.32
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983222	0	37	0.0	-57.85	294.52	0.18	-57.67
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983223	0	40	0.0	-47.12	307.49	0.85	-46.27
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983224	0	37	0.0	-69.79	301.91	0.47	-69.32
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]1	REAL250004983225	0	37	0.0	-64.18	301.44	1.45	-62.73
O=C([N-]S(=O)(=O)CC1CC1)C1CC2C=CC1[NH2+]C2	REAL250004983227	0	36	0.0	-59.88	292.40	1.49	-58.39
O=C([N-]S(=O)(=O)CC1CC1)C1CCC(C2CC2)[NH2+]1	REAL250004983228	0	38	0.0	-39.63	314.98	2.34	-37.29
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CC12CCOCC2	REAL250004983233	0	39	0.0	-47.65	303.89	0.17	-47.48
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CC12CCCC2	REAL250004983234	0	38	0.0	-43.02	304.91	1.59	-41.43
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983236	0	38	0.0	-52.73	313.40	-0.23	-52.96
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983237	0	35	0.0	-65.05	288.21	-0.66	-65.71
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983239	0	38	0.0	-72.55	315.27	2.11	-70.44
O=C([N-]S(=O)(=O)CC1CC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004983240	0	36	0.0	-57.35	295.78	-0.71	-58.06
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCOC1	REAL250004983241	0	38	0.0	-58.25	298.99	-0.51	-58.76
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)OC(C[NH3+])=C1	REAL250004983243	0	34	0.0	-81.25	299.19	-0.20	-81.45
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)C[NH2+]CCO1	REAL250004983244	0	39	0.0	-49.42	319.27	-1.26	-50.68
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983245	0	34	0.0	-46.78	293.46	-0.77	-47.55
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983246	0	37	0.0	-53.71	314.46	2.24	-51.47
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)CC1CC1	REAL250004983247	0	38	0.0	-59.66	312.45	2.01	-57.65
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCOCC1	REAL250004983248	0	41	0.0	-42.77	307.38	0.39	-42.38
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=CO1	REAL250004983249	1	30	0.0	-56.60	272.21	-4.41	-61.01
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1(F)F	REAL250004983250	0	31	0.0	-58.99	277.20	-0.54	-59.53
O=C([N-]S(=O)(=O)CC1CC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004983251	0	38	0.0	-58.24	302.15	1.70	-56.54
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983252	0	38	0.0	-61.48	317.89	1.99	-59.49
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983253	0	40	0.0	-69.83	309.12	1.29	-68.54
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983255	0	37	0.0	-54.63	302.18	1.31	-53.32
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004983256	0	37	0.0	-90.20	323.66	-0.32	-90.52
N#CC1C[NH2+]CC12CC(C(=O)[N-]S(=O)(=O)CC1CC1)C2	REAL250004983257	0	39	0.0	-58.66	320.21	1.62	-57.04
O=C([N-]S(=O)(=O)CC1CC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004983258	0	35	0.0	-72.70	288.74	1.56	-71.14
[NH3+]C1CCCN2N=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=C12	REAL250004983259	0	38	0.0	-83.92	321.07	-0.45	-84.37
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004983260	0	35	0.0	-60.07	280.77	0.84	-59.23
O=C([N-]S(=O)(=O)CC1CC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004983261	0	35	0.0	-48.25	287.40	1.57	-46.68
[NH3+]CCC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004983262	0	33	0.0	-86.87	306.13	-1.31	-88.18
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983265	0	34	0.0	-87.78	298.37	1.06	-86.72
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004983268	1	38	0.0	-40.26	318.54	3.12	-37.14
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983269	0	39	0.0	-44.19	308.59	1.84	-42.35
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CC1)CC1=CC=CC=C1	REAL250004983271	0	40	0.0	-43.27	334.32	2.59	-40.68
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983272	0	39	0.0	-76.37	325.35	1.11	-75.26
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004983273	0	37	0.0	-41.10	313.11	1.84	-39.26
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983274	0	34	0.0	-77.54	298.37	1.05	-76.49
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983279	0	37	0.0	-64.07	298.11	1.45	-62.62
O=C([N-]S(=O)(=O)CC1CC1)C1CC12CC[NH2+]CC2	REAL250004983281	0	38	0.0	-64.77	308.63	2.03	-62.74
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983282	0	36	0.0	-63.68	293.85	-1.39	-65.07
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983283	0	37	0.0	-60.33	294.53	0.22	-60.11
COC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]CC1	REAL250004983285	0	38	0.0	-52.59	299.33	-0.47	-53.06
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983286	1	34	0.0	-48.17	302.11	-0.02	-48.19
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983288	1	34	0.0	-48.18	302.11	-0.02	-48.20
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983289	0	40	0.0	-68.98	320.37	2.16	-66.82
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CCC2=CC=CC=C21	REAL250004983290	1	38	0.0	-43.18	312.62	3.68	-39.50
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983292	0	40	0.0	-71.71	320.54	2.19	-69.52
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983293	0	38	0.0	-70.96	314.67	1.10	-69.86
O=C([N-]S(=O)(=O)CC1CC1)C1CSC[NH2+]1	REAL250004983294	1	29	0.0	-39.44	261.35	0.02	-39.42
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983295	1	34	0.0	-47.41	291.04	-2.19	-49.60
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983297	0	37	0.0	-66.66	298.10	1.44	-65.22
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004983298	0	37	0.0	-52.63	311.52	2.22	-50.41
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]CC1	REAL250004983299	0	37	0.0	-54.52	294.17	1.14	-53.38
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]C1	REAL250004983300	0	37	0.0	-44.33	294.13	1.36	-42.97
CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]C1	REAL250004983301	0	37	0.0	-51.00	295.57	1.75	-49.25
[NH3+]C(CCC(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004983303	0	40	0.0	-66.13	335.42	2.55	-63.58
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983305	0	37	0.0	-77.98	301.05	0.42	-77.56
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983306	0	37	0.0	-60.09	294.52	0.22	-59.87
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983308	0	35	0.0	-40.51	289.47	-0.67	-41.18
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004983310	1	30	0.0	-81.58	284.62	-2.06	-83.64
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CC1)CC1=CC=CC=C1	REAL250004983315	0	40	0.0	-43.17	334.31	2.59	-40.58
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983317	0	37	0.0	-43.80	319.70	0.82	-42.98
C=CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]1	REAL250004983319	0	38	0.0	-46.66	310.84	2.53	-44.13
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CCCCC1	REAL250004983320	0	43	0.0	-51.31	320.55	1.47	-49.84
O=C([N-]S(=O)(=O)CC1CC1)C1CCCCC[NH2+]1	REAL250004983322	0	37	0.0	-39.30	292.44	1.43	-37.87
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004983325	0	31	0.0	-81.01	281.30	-0.85	-81.86
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC2=CC=CC=C21	REAL250004983326	0	38	0.0	-60.65	312.58	3.35	-57.30
O=C([N-]S(=O)(=O)CC1CC1)C12CCC(CC1)[NH2+]2	REAL250004983327	0	35	0.0	-47.01	286.97	0.94	-46.07
O=C([N-]S(=O)(=O)CC1CC1)C1(F)CC[NH2+]C1	REAL250004983328	0	31	0.0	-55.66	267.72	0.00	-55.66
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983329	0	36	0.0	-61.88	293.41	-1.69	-63.57
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)CC1CC1	REAL250004983330	0	38	0.0	-42.76	317.31	0.48	-42.28
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983331	0	40	0.0	-62.16	331.14	-2.17	-64.33
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC1)CC1=CC=CC=C1	REAL250004983332	0	40	0.0	-43.23	334.30	2.59	-40.64
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C([NH3+])C1=CC=CC=C1	REAL250004983334	0	40	0.0	-40.12	324.11	2.34	-37.78
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2CC[NH2+]CC2=C1	REAL250004983335	0	38	0.0	-79.89	318.52	3.09	-76.80
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1CC[NH2+]C2	REAL250004983336	0	38	0.0	-71.64	312.91	3.04	-68.60
[NH3+]C(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983337	1	43	0.0	-44.83	337.65	1.90	-42.93
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC12CC2	REAL250004983340	0	35	0.0	-60.10	292.39	1.12	-58.98
O=C([N-]S(=O)(=O)CC1CC1)C1CC12CC[NH2+]C2	REAL250004983342	0	35	0.0	-66.06	291.50	1.36	-64.70
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CCC1(F)F	REAL250004983344	0	34	0.0	-72.01	289.52	0.83	-71.18
O=C([N-]S(=O)(=O)CC1CC1)C1([NH2+]C2CC2)CCC1	REAL250004983345	0	38	0.0	-48.13	307.41	3.05	-45.08
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004983346	0	32	0.0	-70.15	288.71	-1.74	-71.89
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983350	0	42	0.0	-39.70	326.74	2.47	-37.23
C[NH2+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CN(C)N=C1	REAL250004983351	1	37	0.0	-45.55	318.26	0.47	-45.08
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983352	0	38	0.0	-61.99	312.24	-0.29	-62.28
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983353	1	39	0.0	-44.50	314.26	0.66	-43.84
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1CC1	REAL250004983356	0	35	0.0	-69.89	292.39	0.02	-69.87
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983357	0	37	0.0	-57.61	296.80	1.32	-56.29
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004983358	0	33	0.0	-85.53	297.92	-2.55	-88.08
O=C(CC1[NH2+]CC2=CC=CC=C21)[N-]S(=O)(=O)CC1CC1	REAL250004983360	0	38	0.0	-38.40	319.84	3.01	-35.39
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)C[NH2+]CCO1	REAL250004983362	0	35	0.0	-45.79	286.52	-0.79	-46.58
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983364	0	37	0.0	-66.35	304.30	1.53	-64.82
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004983365	0	35	0.0	-82.48	301.46	2.33	-80.15
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983367	1	37	0.0	-44.96	313.18	0.86	-44.10
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983368	0	39	0.0	-40.61	305.02	0.58	-40.03
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004983369	0	37	0.0	-55.63	294.10	1.23	-54.40
O=C(COCC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983371	0	41	0.0	-74.69	336.10	1.80	-72.89
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC[NH2+]1	REAL250004983373	0	37	0.0	-49.29	293.18	1.53	-47.76
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983375	0	34	0.0	-43.71	289.82	1.10	-42.61
O=C([N-]S(=O)(=O)CC1CC1)C1CCC[NH2+]CC1	REAL250004983376	0	37	0.0	-70.51	291.69	1.22	-69.29
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983377	0	37	0.0	-41.25	301.74	1.55	-39.70
O=C([N-]S(=O)(=O)CC1CC1)C1CCCC[NH2+]C1	REAL250004983378	0	37	0.0	-55.43	291.46	1.29	-54.14
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=N1	REAL250004983379	0	33	0.0	-69.22	293.70	-0.78	-70.00
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004983380	0	36	0.0	-85.06	319.42	-1.79	-86.85
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983381	0	37	0.0	-86.48	316.08	1.78	-84.70
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983385	1	39	0.0	-45.39	317.94	0.81	-44.58
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983386	0	37	0.0	-63.90	301.81	0.47	-63.43
O=C([N-]S(=O)(=O)CC1CC1)C1CC2CCC1[NH2+]C2	REAL250004983387	0	38	0.0	-61.85	296.96	1.59	-60.26
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983388	0	39	0.0	-40.61	305.02	0.59	-40.02
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983389	0	40	0.0	-39.53	322.08	2.08	-37.45
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CSC[NH2+]1	REAL250004983390	1	29	0.0	-40.20	263.52	0.04	-40.16
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CC[NH2+]CC2)CC1	REAL250004983391	0	41	0.0	-72.84	323.48	2.69	-70.15
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983392	1	37	0.0	-52.51	299.97	0.41	-52.10
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983393	1	40	0.0	-51.40	309.81	1.16	-50.24
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCOC1	REAL250004983395	1	35	0.0	-45.75	292.09	-1.85	-47.60
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CC2(F)F)C[NH2+]1	REAL250004983396	0	35	0.0	-46.58	307.27	1.62	-44.96
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983397	0	39	0.0	-41.96	309.63	0.73	-41.23
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983398	0	40	0.0	-58.67	320.60	2.44	-56.23
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983399	0	37	0.0	-90.03	319.88	1.84	-88.19
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983400	1	36	0.0	-54.93	312.83	-0.44	-55.37
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004983402	0	40	0.0	-64.37	320.16	1.25	-63.12
O=C([N-]S(=O)(=O)CC1CC1)C1C2[NH2+]CCOC21	REAL250004983404	1	33	0.0	-58.36	280.35	-0.92	-59.28
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983405	0	34	0.0	-41.06	289.42	-2.09	-43.15
O=C([N-]S(=O)(=O)CC1CC1)C1C2CCC[NH2+]C21	REAL250004983406	0	35	0.0	-59.70	289.20	1.50	-58.20
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983407	0	36	0.0	-44.06	308.11	-0.37	-44.43
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983408	1	37	0.0	-53.55	295.42	0.42	-53.13
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983410	0	37	0.0	-55.08	295.16	0.91	-54.17
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983412	0	33	0.0	-43.83	289.19	-2.33	-46.16
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983413	0	40	0.0	-62.12	305.45	1.48	-60.64
[NH3+]C1CCN2N=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=C2C1	REAL250004983414	0	38	0.0	-77.94	319.89	-0.43	-78.37
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983415	0	33	0.0	-76.67	293.39	-0.76	-77.43
O=C([N-]S(=O)(=O)CC1CC1)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004983416	0	37	0.0	-71.25	320.84	-1.56	-72.81
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC(C[NH3+])=N1	REAL250004983418	1	33	0.0	-78.50	302.07	-1.25	-79.75
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCOC1	REAL250004983419	0	38	0.0	-58.04	307.45	-0.65	-58.69
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983420	0	40	0.0	-58.76	320.60	2.44	-56.32
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983421	1	40	0.0	-52.53	319.00	0.91	-51.62
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)CO2	REAL250004983423	0	36	0.0	-75.19	304.75	-1.48	-76.67
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983424	1	35	0.0	-49.41	296.01	-1.77	-51.18
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983425	0	40	0.0	-59.25	308.23	0.88	-58.37
O=C([N-]S(=O)(=O)CC1CC1)C(F)C1CCC[NH2+]CC1	REAL250004983426	0	40	0.0	-65.45	317.51	1.76	-63.69
[NH3+]CC(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCC1	REAL250004983427	0	40	0.0	-55.64	318.28	1.41	-54.23
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004983428	0	34	0.0	-63.02	293.11	0.76	-62.26
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983429	0	35	0.0	-76.15	293.14	-0.88	-77.03
O=C([N-]S(=O)(=O)CC1CC1)C1=C2C[NH2+]CCN2C=N1	REAL250004983430	0	35	0.0	-75.28	298.74	1.31	-73.97
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC12CCC2	REAL250004983434	0	38	0.0	-61.04	306.16	1.53	-59.51
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983435	0	37	0.0	-59.85	304.76	1.81	-58.04
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CC2)CCOCC1	REAL250004983436	0	41	0.0	-67.53	321.24	-0.83	-68.36
[NH3+][C@H]1CC[C@H](OCC(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983437	0	41	0.0	-82.35	335.36	0.75	-81.60
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983440	1	41	0.0	-44.57	330.00	1.84	-42.73
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CC2)CCOC1	REAL250004983441	0	38	0.0	-63.88	311.44	-1.30	-65.18
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]1	REAL250004983442	0	40	0.0	-58.02	318.76	2.08	-55.94
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC(OC)C1	REAL250004983444	0	38	0.0	-46.50	314.10	-0.07	-46.57
CC1(C)COCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983445	1	41	0.0	-49.45	309.36	-0.58	-50.03
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[C@H](O)C1	REAL250004983446	1	35	0.0	-51.74	292.17	-3.51	-55.25
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2CC2)[NH2+]C1	REAL250004983447	0	40	0.0	-39.67	315.18	2.03	-37.64
O=C([N-]S(=O)(=O)CC1CC1)C12COC(C[NH2+]1)C2	REAL250004983448	0	33	0.0	-46.63	277.59	-1.29	-47.92
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CCC12CCC2	REAL250004983449	0	41	0.0	-62.77	317.12	2.43	-60.34
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983450	0	40	0.0	-38.29	334.52	3.48	-34.81
[NH3+][C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983451	1	43	0.0	-44.97	337.97	1.91	-43.06
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC2=CNN=C21	REAL250004983456	0	35	0.0	-66.50	297.71	-0.66	-67.16
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983457	0	38	0.0	-43.04	293.14	1.03	-42.01
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC1)CC1CCCC1	REAL250004983458	0	43	0.0	-44.30	338.39	2.02	-42.28
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC=C1	REAL250004983459	0	31	0.0	-46.21	283.34	0.01	-46.20
[NH3+]C(CC1CCCCO1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983460	1	41	0.0	-39.30	329.80	0.41	-38.89
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983461	0	35	0.0	-69.94	297.91	0.38	-69.56
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004983462	0	38	0.0	-61.20	310.75	1.98	-59.22
O=C([N-]S(=O)(=O)CC1CC1)C12CC(C[NH2+]1)CCC2	REAL250004983463	0	38	0.0	-45.85	298.00	1.65	-44.20
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983466	0	38	0.0	-70.12	311.75	0.58	-69.54
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CO1	REAL250004983467	0	31	0.0	-52.66	277.71	-0.96	-53.62
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983468	0	41	0.0	-40.04	329.42	2.73	-37.31
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004983469	0	38	0.0	-40.72	304.30	1.94	-38.78
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCCCC1	REAL250004983470	0	43	0.0	-40.98	330.33	2.09	-38.89
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983471	0	37	0.0	-48.82	294.98	1.27	-47.55
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983472	0	40	0.0	-72.48	312.25	1.27	-71.21
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983473	0	38	0.0	-39.40	313.93	2.26	-37.14
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC(F)(F)C1	REAL250004983475	1	34	0.0	-50.04	298.50	0.25	-49.79
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983476	1	35	0.0	-49.48	296.16	-1.80	-51.28
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC[NH2+]CC1	REAL250004983477	0	41	0.0	-64.17	325.10	2.35	-61.82
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983479	1	38	0.0	-47.15	309.87	-1.04	-48.19
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983480	1	37	0.0	-63.29	317.63	-0.30	-63.59
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983481	0	37	0.0	-43.08	290.60	1.47	-41.61
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CC2)CCSC1	REAL250004983482	0	35	0.0	-39.83	295.48	0.29	-39.54
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983483	0	37	0.0	-62.10	301.14	1.34	-60.76
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983484	0	31	0.0	-75.11	283.89	-0.66	-75.77
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983485	0	34	0.0	-41.61	288.29	1.00	-40.61
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC2CC2)C[NH2+]C1	REAL250004983486	0	35	0.0	-60.02	295.10	0.69	-59.33
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2C[NH2+]CCC2=C1	REAL250004983487	0	38	0.0	-86.21	318.53	3.10	-83.11
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983488	0	40	0.0	-60.82	315.79	1.72	-59.10
C=CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]CC1	REAL250004983489	0	41	0.0	-66.21	315.90	1.97	-64.24
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CCCC2)C[NH2+]1	REAL250004983490	0	41	0.0	-41.89	323.62	2.37	-39.52
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C[NH2+]1	REAL250004983491	0	37	0.0	-47.04	295.14	1.40	-45.64
O=C(C[NH2+]CCC(F)(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004983492	0	33	0.0	-46.24	300.86	1.27	-44.97
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004983493	0	41	0.0	-43.04	320.79	2.49	-40.55
O=C([N-]S(=O)(=O)CC1CC1)C1CCC2(CCC2)C[NH2+]1	REAL250004983494	0	41	0.0	-39.75	325.12	2.67	-37.08
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)OC=C1	REAL250004983495	0	31	0.0	-49.93	276.08	-1.02	-50.95
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004983496	0	41	0.0	-63.73	333.67	2.77	-60.96
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC2CCC1C2	REAL250004983498	1	41	0.0	-46.87	319.04	1.76	-45.11
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)[NH2+]C1	REAL250004983499	0	37	0.0	-40.21	301.74	1.53	-38.68
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983500	0	33	0.0	-52.59	293.58	-1.06	-53.65
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CCC2)C[NH2+]1	REAL250004983501	0	38	0.0	-41.41	309.43	1.90	-39.51
O=C([N-]S(=O)(=O)CC1CC1)C1(CF)CC[NH2+]C1	REAL250004983503	0	34	0.0	-53.64	286.22	0.82	-52.82
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)[NH2+]C1	REAL250004983505	0	37	0.0	-45.52	294.21	1.31	-44.21
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983506	0	41	0.0	-55.41	316.66	2.18	-53.23
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC(C(F)F)C1	REAL250004983507	1	34	0.0	-57.88	295.03	0.14	-57.74
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983508	0	34	0.0	-67.92	294.11	-1.85	-69.77
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983509	0	39	0.0	-48.01	330.42	0.39	-47.62
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CCC12CC2	REAL250004983510	0	35	0.0	-43.60	290.32	1.59	-42.01
O=C([N-]S(=O)(=O)CC1CC1)C1(C2=CC[NH2+]CC2)CC1	REAL250004983511	0	39	0.0	-71.85	323.80	2.62	-69.23
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983512	0	40	0.0	-82.15	319.32	1.17	-80.98
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004983513	0	38	0.0	-78.21	318.69	1.85	-76.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCCCC1	REAL250004983514	1	40	0.0	-50.85	303.02	0.62	-50.23
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC[NH2+]CC1	REAL250004983515	0	43	0.0	-53.11	326.23	2.25	-50.86
[NH3+]CC1(C2=NOC=C2C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983516	0	37	0.0	-52.60	323.31	0.26	-52.34
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004983517	0	38	0.0	-43.92	300.82	1.68	-42.24
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983519	0	35	0.0	-68.99	297.74	0.35	-68.64
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983521	0	37	0.0	-73.18	308.65	0.73	-72.45
C#CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]CC1	REAL250004983522	0	39	0.0	-56.46	315.84	2.65	-53.81
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)CC1CC1)C2	REAL250004983527	0	39	0.0	-75.17	320.76	-0.51	-75.68
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983529	1	33	0.0	-39.12	290.52	-1.11	-40.23
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)CC1CC1	REAL250004983530	0	41	0.0	-59.58	330.03	2.71	-56.87
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC12CCC2	REAL250004983533	0	38	0.0	-53.07	318.16	1.17	-51.90
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)[NH2+]1	REAL250004983534	0	37	0.0	-38.17	301.43	1.73	-36.44
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983535	0	38	0.0	-43.61	296.68	1.53	-42.08
O=C([N-]S(=O)(=O)CC1CC1)C12CC1CC[NH2+]CC2	REAL250004983536	0	38	0.0	-68.51	304.09	2.04	-66.47
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(C1)CCC[NH2+]2	REAL250004983538	0	38	0.0	-34.85	303.54	2.16	-32.69
[NH3+]CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983539	0	40	0.0	-61.70	332.82	2.28	-59.42
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC2CC21	REAL250004983540	1	38	0.0	-51.09	304.08	0.96	-50.13
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983541	0	37	0.0	-77.83	320.75	1.64	-76.19
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983542	0	37	0.0	-68.58	301.04	0.40	-68.18
CC1(C)C[NH2+]CC(CC(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004983545	0	41	0.0	-72.58	327.40	1.33	-71.25
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC[NH2+]C1	REAL250004983546	0	37	0.0	-66.04	300.89	1.21	-64.83
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983547	0	37	0.0	-42.25	302.75	1.19	-41.06
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983548	0	37	0.0	-41.22	302.84	1.27	-39.95
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCO1	REAL250004983549	0	35	0.0	-49.42	289.83	-1.41	-50.83
O=C([N-]S(=O)(=O)CC1CC1)C1(C2=CC[NH2+]CC2)CCC1	REAL250004983550	0	42	0.0	-72.17	336.48	3.06	-69.11
O=C([N-]S(=O)(=O)CC1CC1)C1=NOC2=C1C[NH2+]CC2	REAL250004983551	0	34	0.0	-70.50	294.59	0.49	-70.01
CC1(C)[NH2+]CCC1C(F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983552	0	40	0.0	-58.68	318.66	1.72	-56.96
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983553	0	39	0.0	-56.52	310.04	1.08	-55.44
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCC[NH2+]1	REAL250004983554	0	40	0.0	-58.60	312.31	2.02	-56.58
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CCC2)CC[NH2+]1	REAL250004983555	0	41	0.0	-40.94	325.46	2.63	-38.31
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCC1	REAL250004983556	1	37	0.0	-48.17	296.04	0.81	-47.36
O=C([N-]S(=O)(=O)CC1CC1)C1(F)C[NH2+]CC12CCC2	REAL250004983557	0	38	0.0	-60.24	309.95	1.64	-58.60
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983558	1	40	0.0	-46.07	325.54	1.17	-44.90
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC2(CCC2)C1	REAL250004983559	1	41	0.0	-48.83	327.97	2.03	-46.80
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983560	0	41	0.0	-86.78	322.16	1.35	-85.43
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2(CCC2)C1	REAL250004983563	0	41	0.0	-57.39	330.71	1.56	-55.83
O=C([N-]S(=O)(=O)CC1CC1)C1(CF)CC[NH2+]CC1	REAL250004983564	0	37	0.0	-49.02	298.95	1.18	-47.84
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)CC3CC3)(CC1)CC2	REAL250004983565	0	41	0.0	-83.78	321.02	1.11	-82.67
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CCC12CCC2	REAL250004983567	0	38	0.0	-44.53	305.50	1.77	-42.76
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[C@@H]([NH3+])C1	REAL250004983568	0	37	0.0	-71.26	301.04	0.28	-70.98
O=C([N-]S(=O)(=O)CC1CC1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004983569	0	39	0.0	-71.40	308.07	2.44	-68.96
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983571	1	40	0.0	-47.31	333.17	-0.47	-47.78
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983572	1	37	0.0	-47.37	312.90	-1.22	-48.59
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983573	0	37	0.0	-42.22	302.72	1.21	-41.01
[NH3+]C(CC1CCOCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983574	1	41	0.0	-47.77	328.78	-0.48	-48.25
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CC2)CS(=O)(=O)C1	REAL250004983575	0	34	0.0	-57.91	294.82	-4.16	-62.07
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)CO1	REAL250004983576	0	35	0.0	-69.32	294.72	-1.84	-71.16
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983577	0	37	0.0	-50.71	298.05	1.43	-49.28
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983578	1	39	0.0	-42.89	306.73	0.77	-42.12
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983579	0	38	0.0	-88.28	325.69	1.45	-86.83
O=C([N-]S(=O)(=O)CC1CC1)C1CC(F)(F)CC[NH2+]1	REAL250004983581	0	34	0.0	-43.53	292.36	1.07	-42.46
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2CCC1C2	REAL250004983582	0	41	0.0	-54.74	315.71	1.14	-53.60
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983583	0	37	0.0	-68.54	301.05	0.40	-68.14
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983584	0	38	0.0	-78.37	312.34	-1.28	-79.65
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC12CCCC2	REAL250004983585	0	41	0.0	-60.86	318.75	2.02	-58.84
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CC2)C2=C1CC[NH2+]C2	REAL250004983587	0	38	0.0	-71.78	320.49	0.62	-71.16
[NH3+]CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983588	0	38	0.0	-79.26	329.67	1.43	-77.83
O=C([N-]S(=O)(=O)CC1CC1)C(F)C1CC[NH2+]CC1	REAL250004983589	0	37	0.0	-62.94	302.21	1.47	-61.47
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983590	0	40	0.0	-77.90	310.66	0.84	-77.06
[NH3+]C1CCCN(CC(=O)[N-]S(=O)(=O)CC2CC2)C1=O	REAL250004983591	0	38	0.0	-71.97	318.33	-0.81	-72.78
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983595	0	33	0.0	-83.26	294.30	-0.85	-84.11
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1C[NH2+]CC2	REAL250004983596	0	38	0.0	-55.64	312.81	3.00	-52.64
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983597	0	40	0.0	-52.67	332.94	2.90	-49.77
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983598	0	41	0.0	-58.93	307.13	1.58	-57.35
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC3CC3)C[C@@H]2O1	REAL250004983599	0	39	0.0	-39.74	316.63	0.39	-39.35
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NO1	REAL250004983600	1	30	0.0	-83.44	275.80	-1.61	-85.05
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2CC2)C[C@@H]2CC[C@@H](C2)C1	REAL250004983601	1	41	0.0	-46.60	311.25	1.69	-44.91
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983602	0	40	0.0	-53.57	319.28	0.67	-52.90
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CC2)CC[NH2+]C1	REAL250004983603	0	38	0.0	-60.91	303.38	2.12	-58.79
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983605	0	38	0.0	-71.44	307.06	-0.12	-71.56
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983606	0	38	0.0	-42.85	293.05	1.07	-41.78
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(C1)CC[NH2+]CC2	REAL250004983607	0	41	0.0	-75.23	325.17	2.47	-72.76
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC2=CC=NN2C1	REAL250004983608	0	38	0.0	-60.03	315.83	0.53	-59.50
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CCC1C1CC1	REAL250004983609	0	38	0.0	-46.10	309.42	2.10	-44.00
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2CCC(C2)C1	REAL250004983612	1	41	0.0	-46.48	311.25	1.69	-44.79
N#CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]C1	REAL250004983613	1	35	0.0	-55.38	296.24	0.67	-54.71
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004983615	0	37	0.0	-70.08	322.86	-0.22	-70.30
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC(C)=C1C[NH3+]	REAL250004983616	0	40	0.0	-90.01	331.44	2.10	-87.91
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983617	0	38	0.0	-48.18	306.60	-0.32	-48.50
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)CC2CC2)CO1	REAL250004983618	0	38	0.0	-72.89	313.84	-1.13	-74.02
[NH3+]CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983619	0	40	0.0	-50.19	331.86	2.94	-47.25
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983620	0	39	0.0	-42.32	313.62	0.86	-41.46
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004983621	0	35	0.0	-48.84	286.78	-0.04	-48.88
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983622	0	31	0.0	-69.74	280.04	-2.72	-72.46
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NN1	REAL250004983622	1	31	0.0	-86.02	279.95	-2.72	-88.74
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983623	0	37	0.0	-38.38	298.40	1.73	-36.65
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004983624	0	38	0.0	-69.11	304.24	1.62	-67.49
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983625	0	37	0.0	-38.28	298.38	1.73	-36.55
CC12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)[NH2+]C2	REAL250004983626	0	35	0.0	-48.58	293.80	0.96	-47.62
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983628	0	39	0.0	-43.52	313.49	0.71	-42.81
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983629	0	37	0.0	-66.66	298.10	1.43	-65.23
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CCC2)CC[NH2+]C1	REAL250004983630	0	41	0.0	-61.78	318.94	2.52	-59.26
[NH3+]C(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983631	1	33	0.0	-51.02	297.00	-0.10	-51.12
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=C(C[NH3+])S1	REAL250004983632	1	33	0.0	-80.60	301.66	-1.31	-81.91
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1CC1)C[NH2+]C2	REAL250004983633	0	35	0.0	-67.18	290.95	1.26	-65.92
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC[NH2+]C1	REAL250004983634	0	38	0.0	-57.10	311.30	1.60	-55.50
CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]C1	REAL250004983635	0	40	0.0	-43.23	306.29	2.56	-40.67
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CCC[NH2+]2)CC1	REAL250004983636	0	38	0.0	-61.20	307.97	2.58	-58.62
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983637	0	35	0.0	-44.72	281.38	-1.92	-46.64
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC[NH2+]C1	REAL250004983638	0	40	0.0	-67.73	311.99	1.56	-66.17
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC=CCC1	REAL250004983639	1	38	0.0	-46.74	307.25	1.48	-45.26
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCSCC1	REAL250004983640	1	35	0.0	-44.24	287.47	1.44	-42.80
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)OC2	REAL250004983642	0	33	0.0	-74.72	283.92	-2.42	-77.14
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(C1)CC[NH2+]C2	REAL250004983645	0	38	0.0	-70.61	310.48	1.84	-68.77
O=C([N-]S(=O)(=O)CC1CC1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004983646	0	41	0.0	-59.24	316.96	2.45	-56.79
[NH3+]CC1=NC(CC(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004983647	0	33	0.0	-64.14	304.78	-1.15	-65.29
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004983648	1	30	0.0	-78.96	285.06	-1.83	-80.79
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983649	0	34	0.0	-69.95	297.84	-0.87	-70.82
[NH3+]CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983650	0	43	0.0	-55.58	336.99	2.55	-53.03
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983651	0	42	0.0	-53.28	326.46	0.94	-52.34
O=C(COCC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983654	0	41	0.0	-72.05	336.11	1.81	-70.24
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(C1)CCC[NH2+]C2	REAL250004983656	0	41	0.0	-73.91	324.84	2.50	-71.41
CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]C1	REAL250004983657	0	37	0.0	-55.14	296.45	1.06	-54.08
O=C([N-]S(=O)(=O)CC1CC1)C1CC1C1CCC[NH2+]C1	REAL250004983658	0	41	0.0	-73.63	332.35	2.88	-70.75
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983659	0	33	0.0	-61.71	283.20	-0.67	-62.38
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NO1	REAL250004983660	0	33	0.0	-86.67	297.31	-0.85	-87.52
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CN=C1	REAL250004983661	0	36	0.0	-42.65	308.02	0.04	-42.61
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983662	0	35	0.0	-58.20	288.30	0.05	-58.15
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983663	0	38	0.0	-59.07	316.09	1.16	-57.91
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004983664	0	35	0.0	-71.94	287.49	1.13	-70.81
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CC2)CO1	REAL250004983665	0	35	0.0	-68.04	293.62	-1.88	-69.92
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC([NH3+])CCO1	REAL250004983666	0	38	0.0	-60.18	306.55	-1.25	-61.43
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC3CC3)C[C@H]12	REAL250004983667	0	38	0.0	-73.53	301.78	1.01	-72.52
O=C([N-]S(=O)(=O)CC1CC1)C1=CC[NH2+]CCC1	REAL250004983668	0	35	0.0	-69.94	286.62	1.46	-68.48
O=C([N-]S(=O)(=O)CC1CC1)C1CC[NH2+]C12CCC2	REAL250004983669	0	38	0.0	-56.56	303.49	1.70	-54.86
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983670	0	35	0.0	-69.50	294.71	0.58	-68.92
CC1(C)C[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983671	0	43	0.0	-63.85	325.20	2.25	-61.60
[NH3+]CC12C3C4C1C1C2C3C41C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983672	0	38	0.0	-93.68	316.42	2.17	-91.51
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004983673	0	36	0.0	-52.60	291.63	-0.84	-53.44
COC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=C1C[NH3+]	REAL250004983675	0	38	0.0	-81.79	326.42	0.40	-81.39
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004983676	0	38	0.0	-65.19	307.51	0.75	-64.44
O=C([N-]S(=O)(=O)CC1CC1)C1(C(F)F)CC[NH2+]CC1	REAL250004983677	0	37	0.0	-62.51	303.84	1.51	-61.00
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC2=NC=CN2C1	REAL250004983678	0	38	0.0	-53.01	315.09	1.33	-51.68
O=C([N-]S(=O)(=O)CC1CC1)C1=COC2=C1C[NH2+]C2	REAL250004983679	1	32	0.0	-70.89	284.33	0.36	-70.53
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)CC3CC3)C21	REAL250004983680	0	38	0.0	-68.26	309.74	1.03	-67.23
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983681	0	37	0.0	-54.95	297.22	1.06	-53.89
CC1(C)COC(C(=O)[N-]S(=O)(=O)CC2CC2)C[NH2+]1	REAL250004983682	0	38	0.0	-60.35	308.94	0.66	-59.69
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250004983683	0	37	0.0	-65.89	305.48	0.34	-65.55
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC=CC1	REAL250004983684	0	35	0.0	-55.18	287.71	1.08	-54.10
O=C([N-]S(=O)(=O)CC1CC1)C1CC2CC1C[NH2+]C2	REAL250004983685	0	38	0.0	-37.10	288.80	2.28	-34.82
O=C([N-]S(=O)(=O)CC1CC1)C1CC[NH2+]C12CC2	REAL250004983686	0	35	0.0	-56.06	291.85	1.20	-54.86
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=NC2=C1C[NH2+]CC2	REAL250004983687	0	37	0.0	-53.73	308.34	1.16	-52.57
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983688	0	40	0.0	-59.96	318.47	1.66	-58.30
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983689	0	34	0.0	-78.77	291.18	-0.09	-78.86
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983690	0	34	0.0	-69.94	292.49	-0.04	-69.98
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]C2(CCC2)CO1	REAL250004983691	0	39	0.0	-60.65	317.97	1.20	-59.45
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983692	0	34	0.0	-37.91	295.37	1.12	-36.79
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004983693	0	37	0.0	-40.37	309.74	-1.05	-41.42
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)CC1CC1)C2	REAL250004983694	0	38	0.0	-52.31	302.41	0.83	-51.48
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCOC1	REAL250004983696	1	38	0.0	-47.05	306.40	-0.85	-47.90
[NH3+]CCN1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983697	0	42	0.0	-82.02	334.60	-1.41	-83.43
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983699	1	35	0.0	-39.96	288.88	-0.42	-40.38
[NH3+]CC12CCC(C(=O)[N-]S(=O)(=O)CC3CC3)(CO1)C2	REAL250004983700	0	39	0.0	-77.65	319.41	-0.94	-78.59
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004983701	0	35	0.0	-41.56	284.15	1.24	-40.32
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983702	0	38	0.0	-44.33	306.07	-0.29	-44.62
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983703	0	38	0.0	-41.93	317.02	0.10	-41.83
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC2CC2C1	REAL250004983704	1	38	0.0	-46.83	311.41	1.48	-45.35
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004983705	0	34	0.0	-82.05	302.92	-1.04	-83.09
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004983706	0	44	0.0	-54.76	336.38	1.34	-53.42
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004983707	1	38	0.0	-45.62	300.45	0.34	-45.28
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004983708	1	38	0.0	-43.84	300.88	0.09	-43.75
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004983709	0	43	0.0	-41.20	326.49	-0.24	-41.44
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983710	0	38	0.0	-41.47	301.32	0.43	-41.04
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004983711	0	45	0.0	-41.63	338.11	2.05	-39.58
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983712	0	38	0.0	-41.70	301.54	0.45	-41.25
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004983713	0	40	0.0	-74.10	307.53	1.13	-72.97
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004983714	0	39	0.0	-37.71	303.26	1.81	-35.90
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004983715	0	37	0.0	-73.07	297.81	0.53	-72.54
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004983716	1	43	0.0	-51.60	318.32	1.41	-50.19
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004983717	0	39	0.0	-49.41	300.46	1.67	-47.74
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004983719	0	37	0.0	-48.93	291.42	1.31	-47.62
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004983721	0	43	0.0	-46.42	329.63	1.01	-45.41
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004983722	0	37	0.0	-48.13	292.12	1.12	-47.01
CCC(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004983723	0	40	0.0	-66.31	308.83	2.05	-64.26
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004983724	0	43	0.0	-78.52	335.65	1.76	-76.76
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983726	0	41	0.0	-41.56	322.81	1.21	-40.35
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004983727	0	41	0.0	-47.47	335.50	0.49	-46.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004983728	0	33	0.0	-83.29	295.07	0.23	-83.06
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983729	0	41	0.0	-41.77	323.04	1.23	-40.54
CCC(C)S(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004983730	0	40	0.0	-63.21	320.61	1.65	-61.56
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004983731	0	39	0.0	-60.31	309.87	1.84	-58.47
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004983732	0	45	0.0	-69.65	337.90	2.62	-67.03
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004983733	0	45	0.0	-72.13	338.07	2.66	-69.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004983734	0	35	0.0	-82.06	309.10	-1.33	-83.39
CCC(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004983735	0	37	0.0	-40.13	303.15	1.58	-38.55
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004983736	0	43	0.0	-63.36	321.00	2.33	-61.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004983737	0	37	0.0	-74.20	291.74	1.69	-72.51
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004983738	1	45	0.0	-45.00	330.69	2.13	-42.87
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004983740	0	41	0.0	-66.40	309.77	0.26	-66.14
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004983741	0	42	0.0	-43.38	308.59	0.77	-42.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004983742	0	39	0.0	-83.81	319.45	1.24	-82.57
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004983743	0	39	0.0	-60.20	303.73	0.97	-59.23
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983744	1	39	0.0	-37.93	330.14	0.48	-37.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004983746	0	40	0.0	-91.99	326.62	2.28	-89.71
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004983747	0	43	0.0	-56.30	329.88	0.77	-55.53
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004983748	0	40	0.0	-55.46	316.65	0.09	-55.37
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004983749	1	39	0.0	-56.11	326.07	0.90	-55.21
CCC(C)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004983751	0	41	0.0	-52.75	307.95	1.02	-51.73
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004983752	0	44	0.0	-39.28	319.26	1.12	-38.16
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004983753	1	36	0.0	-50.87	304.59	0.11	-50.76
CCC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004983754	0	39	0.0	-67.92	302.22	0.44	-67.48
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004983755	0	40	0.0	-50.88	312.23	2.09	-48.79
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004983756	0	39	0.0	-46.61	300.90	2.14	-44.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004983757	0	42	0.0	-47.18	337.85	3.64	-43.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004983758	0	33	0.0	-78.31	286.69	-0.77	-79.08
CCC(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004983760	0	39	0.0	-76.15	331.92	1.00	-75.15
CCC(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004983761	0	36	0.0	-69.46	291.90	-1.23	-70.69
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004983762	0	37	0.0	-84.29	302.43	0.61	-83.68
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004983763	1	40	0.0	-49.63	314.26	1.27	-48.36
CCC(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004983764	0	38	0.0	-82.15	314.08	2.25	-79.90
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004983765	0	44	0.0	-49.10	329.02	0.99	-48.11
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004983766	0	39	0.0	-56.67	306.52	1.51	-55.16
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004983767	0	43	0.0	-73.22	337.16	2.98	-70.24
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004983768	0	36	0.0	-53.02	290.61	0.80	-52.22
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004983769	0	37	0.0	-51.72	294.35	-1.95	-53.67
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004983771	0	39	0.0	-68.20	305.92	0.47	-67.73
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004983772	0	39	0.0	-45.90	295.04	0.45	-45.45
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004983773	0	39	0.0	-57.17	299.40	0.25	-56.92
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004983774	0	42	0.0	-47.10	312.17	1.05	-46.05
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004983775	0	39	0.0	-69.40	307.07	0.55	-68.85
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004983776	0	39	0.0	-63.72	306.29	1.54	-62.18
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004983778	0	38	0.0	-36.48	294.70	1.89	-34.59
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004983779	0	40	0.0	-39.45	319.38	2.45	-37.00
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004983783	0	41	0.0	-46.93	308.75	0.25	-46.68
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004983784	0	40	0.0	-42.45	310.00	1.68	-40.77
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004983786	0	40	0.0	-48.49	318.49	-0.10	-48.59
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004983787	0	37	0.0	-64.87	293.19	-0.55	-65.42
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004983789	0	40	0.0	-72.30	320.14	2.18	-70.12
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004983790	0	38	0.0	-62.09	301.56	-0.64	-62.73
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004983791	0	40	0.0	-58.09	302.04	-0.42	-58.51
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004983792	0	34	0.0	-47.59	273.68	-0.81	-48.40
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004983794	0	36	0.0	-81.11	304.05	-0.13	-81.24
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004983795	0	41	0.0	-48.92	323.93	-1.33	-50.25
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004983796	0	36	0.0	-46.05	297.82	-0.71	-46.76
CCC(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004983797	0	39	0.0	-53.12	319.31	2.32	-50.80
CCC(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004983798	0	40	0.0	-59.53	317.54	2.10	-57.43
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004983799	0	43	0.0	-59.11	309.98	0.24	-58.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004983800	1	32	0.0	-55.99	277.29	-4.32	-60.31
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004983801	0	33	0.0	-58.62	282.29	-0.45	-59.07
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004983802	0	40	0.0	-57.80	307.24	1.79	-56.01
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983803	0	40	0.0	-61.12	322.75	2.08	-59.04
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004983804	0	42	0.0	-69.62	314.22	1.38	-68.24
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004983806	0	39	0.0	-53.83	307.01	1.39	-52.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004983807	0	39	0.0	-90.53	328.73	-0.23	-90.76
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004983808	0	41	0.0	-58.00	325.29	1.71	-56.29
CCC(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004983809	0	37	0.0	-35.29	282.41	2.08	-33.21
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004983810	0	37	0.0	-59.56	285.64	0.92	-58.64
CCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004983811	0	37	0.0	-48.30	292.17	1.62	-46.68
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004983812	0	35	0.0	-86.84	310.98	-1.24	-88.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004983815	0	36	0.0	-87.75	303.45	1.15	-86.60
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004983817	1	38	0.0	-45.64	300.24	0.33	-45.31
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004983820	1	40	0.0	-39.84	323.62	3.21	-36.63
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004983821	0	41	0.0	-42.20	318.19	2.16	-40.04
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004983823	0	42	0.0	-42.66	339.18	2.67	-39.99
CCC(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004983824	0	41	0.0	-76.23	330.22	1.19	-75.04
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004983826	0	39	0.0	-40.37	317.98	1.92	-38.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004983827	0	36	0.0	-77.36	303.45	1.14	-76.22
CCC(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004983828	0	38	0.0	-73.78	308.71	0.41	-73.37
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004983833	0	39	0.0	-63.91	303.19	1.55	-62.36
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983835	1	38	0.0	-48.58	299.18	0.20	-48.38
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004983836	0	40	0.0	-66.07	312.36	2.18	-63.89
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004983837	0	33	0.0	-65.91	281.63	-4.10	-70.01
CCC(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004983838	0	38	0.0	-63.29	298.71	-1.31	-64.60
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004983839	0	39	0.0	-59.83	299.63	0.30	-59.53
CCC(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004983841	0	38	0.0	-52.05	304.81	1.30	-50.75
CCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004983842	0	40	0.0	-51.87	304.20	-0.40	-52.27
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004983843	1	36	0.0	-47.62	306.96	0.06	-47.56
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004983845	1	36	0.0	-47.80	307.19	0.07	-47.73
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004983846	1	38	0.0	-44.44	296.36	0.40	-44.04
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004983847	0	42	0.0	-68.99	325.46	2.26	-66.73
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004983848	1	40	0.0	-42.68	314.88	3.65	-39.03
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004983849	0	34	0.0	-64.89	277.60	-0.45	-65.34
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004983851	0	42	0.0	-71.44	325.40	2.27	-69.17
CCC(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004983852	0	40	0.0	-70.66	319.52	1.18	-69.48
CCC(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004983853	1	31	0.0	-40.87	268.39	0.09	-40.78
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004983854	1	36	0.0	-46.77	295.91	-2.11	-48.88
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983855	1	38	0.0	-44.56	305.23	0.38	-44.18
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004983857	0	39	0.0	-50.21	302.90	1.51	-48.70
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004983858	0	39	0.0	-59.94	319.25	1.55	-58.39
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004983859	0	39	0.0	-54.23	299.25	1.20	-53.03
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004983860	0	39	0.0	-43.83	299.23	1.44	-42.39
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004983861	0	39	0.0	-54.72	299.35	1.89	-52.83
CCC(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004983863	0	42	0.0	-65.84	340.30	2.63	-63.21
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004983865	0	39	0.0	-77.89	306.13	0.49	-77.40
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004983866	0	39	0.0	-59.90	299.61	0.30	-59.60
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004983867	0	38	0.0	-40.02	293.97	0.27	-39.75
CCC(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004983870	0	37	0.0	-40.16	294.56	-0.58	-40.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004983873	1	32	0.0	-81.54	289.48	-1.99	-83.53
CCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004983874	0	38	0.0	-63.23	300.08	0.01	-63.22
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004983877	0	42	0.0	-42.84	339.43	2.67	-40.17
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004983879	0	39	0.0	-43.31	324.78	0.91	-42.40
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCC[NH2+]1	REAL250004983881	0	40	0.0	-45.08	315.14	2.61	-42.47
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004983882	0	45	0.0	-51.21	325.63	1.56	-49.65
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004983884	0	39	0.0	-38.70	297.21	1.51	-37.19
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004983887	0	33	0.0	-80.98	286.16	-0.78	-81.76
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004983888	0	40	0.0	-60.06	314.93	3.34	-56.72
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004983889	0	37	0.0	-45.02	290.35	1.12	-43.90
CCC(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004983890	0	33	0.0	-55.05	272.58	0.07	-54.98
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004983891	0	38	0.0	-61.70	298.49	-1.60	-63.30
CCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004983892	0	40	0.0	-42.42	322.39	0.57	-41.85
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004983893	0	42	0.0	-61.66	336.01	-2.10	-63.76
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004983894	0	42	0.0	-42.63	339.18	2.67	-39.96
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004983896	0	42	0.0	-37.97	328.63	2.45	-35.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004983897	0	40	0.0	-79.72	323.59	3.20	-76.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004983898	0	40	0.0	-71.10	317.77	3.11	-67.99
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004983899	1	45	0.0	-46.27	341.58	2.24	-44.03
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004983902	0	37	0.0	-59.31	297.25	1.20	-58.11
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004983904	0	38	0.0	-68.78	290.66	-0.04	-68.82
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004983905	0	37	0.0	-60.01	299.50	1.41	-58.60
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004983907	0	36	0.0	-71.86	294.39	0.91	-70.95
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004983908	0	40	0.0	-47.17	317.14	2.41	-44.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004983909	0	34	0.0	-69.90	293.56	-1.67	-71.57
CCC(C)S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004983913	0	44	0.0	-39.29	332.59	2.51	-36.78
CCC(C)S(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004983914	1	39	0.0	-44.95	323.12	0.55	-44.40
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004983915	0	40	0.0	-55.55	319.05	-0.19	-55.74
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983916	1	41	0.0	-43.77	319.11	0.75	-43.02
CCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004983917	0	38	0.0	-40.63	305.37	1.65	-38.98
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983919	0	38	0.0	-39.65	304.47	1.49	-38.16
CCC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004983921	0	37	0.0	-69.51	297.25	0.10	-69.41
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004983922	0	39	0.0	-57.06	301.66	1.40	-55.66
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004983923	0	35	0.0	-85.33	303.01	-2.46	-87.79
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004983924	0	34	0.0	-64.90	277.60	-0.45	-65.35
CCC(C)S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004983926	0	40	0.0	-38.05	324.82	3.07	-34.98
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004983927	0	37	0.0	-45.01	291.38	-0.71	-45.72
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004983929	0	39	0.0	-66.24	309.38	1.62	-64.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004983930	0	37	0.0	-82.18	306.31	2.41	-79.77
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983932	1	39	0.0	-45.05	318.04	0.94	-44.11
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004983933	0	34	0.0	-65.02	277.59	-0.45	-65.47
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004983934	0	41	0.0	-39.89	309.88	0.67	-39.22
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004983935	0	39	0.0	-55.90	299.17	1.31	-54.59
CCC(C)S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004983937	0	43	0.0	-62.42	341.07	1.89	-60.53
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004983939	0	39	0.0	-49.23	298.07	1.61	-47.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004983941	0	36	0.0	-42.91	294.74	1.17	-41.74
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004983942	0	39	0.0	-69.16	296.11	1.57	-67.59
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004983943	0	39	0.0	-40.68	306.60	1.63	-39.05
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004983944	0	39	0.0	-55.41	295.33	1.40	-54.01
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004983945	0	35	0.0	-69.07	298.79	-0.69	-69.76
CCC(C)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004983946	0	38	0.0	-66.63	308.96	1.51	-65.12
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004983947	0	38	0.0	-84.97	324.50	-1.70	-86.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004983948	0	39	0.0	-86.62	321.16	1.87	-84.75
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004983952	1	41	0.0	-44.67	322.80	0.89	-43.78
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004983953	0	39	0.0	-55.92	302.01	0.33	-55.59
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004983954	0	40	0.0	-61.33	301.60	1.64	-59.69
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004983955	0	41	0.0	-39.88	309.88	0.66	-39.22
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004983956	0	42	0.0	-38.79	326.94	2.16	-36.63
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004983957	1	31	0.0	-38.71	266.21	0.10	-38.61
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004983958	0	43	0.0	-58.54	330.82	2.90	-55.64
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004983960	1	39	0.0	-52.47	305.95	0.57	-51.90
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004983961	1	42	0.0	-51.16	314.66	1.23	-49.93
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004983963	1	37	0.0	-51.41	290.24	-1.57	-52.98
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004983964	0	37	0.0	-46.18	312.36	1.71	-44.47
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004983965	0	41	0.0	-41.38	314.71	0.83	-40.55
CCC(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004983966	0	42	0.0	-58.57	325.69	2.53	-56.04
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004983967	0	39	0.0	-90.35	324.96	1.93	-88.42
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004983968	1	38	0.0	-54.40	317.69	-0.36	-54.76
CCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004983970	0	42	0.0	-64.25	325.32	1.37	-62.88
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004983972	0	34	0.0	-39.88	273.68	-2.55	-42.43
CCC(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004983973	1	35	0.0	-42.93	273.43	-0.56	-43.49
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004983974	0	36	0.0	-40.23	294.27	-2.01	-42.24
CCC(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004983975	0	37	0.0	-59.39	294.05	1.58	-57.81
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004983976	0	38	0.0	-43.45	312.97	-0.29	-43.74
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004983977	1	39	0.0	-53.71	300.53	0.51	-53.20
CCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004983979	0	39	0.0	-54.90	300.32	0.99	-53.91
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004983980	0	35	0.0	-43.36	293.74	-2.26	-45.62
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004983981	0	42	0.0	-61.74	310.34	1.59	-60.15
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004983982	0	35	0.0	-76.43	298.47	-0.67	-77.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004983984	1	35	0.0	-78.64	307.15	-1.15	-79.79
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004983985	0	40	0.0	-57.81	308.80	-0.67	-58.48
CCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004983986	0	42	0.0	-58.45	325.69	2.53	-55.92
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004983987	1	42	0.0	-52.40	323.86	0.98	-51.42
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004983989	0	38	0.0	-75.02	309.84	-1.40	-76.42
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004983990	1	37	0.0	-49.73	301.20	-1.70	-51.43
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004983991	0	42	0.0	-58.57	313.31	0.96	-57.61
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004983992	0	42	0.0	-73.19	323.17	1.87	-71.32
CCC(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004983993	0	42	0.0	-53.32	323.28	1.46	-51.86
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004983994	0	36	0.0	-62.66	297.94	0.87	-61.79
CCC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004983995	0	37	0.0	-63.44	290.95	-1.09	-64.53
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004983996	0	37	0.0	-74.53	303.60	1.39	-73.14
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004984000	0	40	0.0	-60.35	310.85	1.69	-58.66
CCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004984001	0	39	0.0	-59.88	309.98	1.77	-58.11
CCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004984002	0	43	0.0	-67.52	326.33	-0.73	-68.25
CCC(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004984003	0	43	0.0	-82.37	340.22	0.83	-81.54
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004984004	1	38	0.0	-44.75	305.45	0.39	-44.36
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004984007	1	43	0.0	-43.92	334.87	1.93	-41.99
CCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004984008	0	40	0.0	-69.71	314.55	-1.30	-71.01
CCC(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004984009	0	42	0.0	-57.67	324.50	2.03	-55.64
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004984011	0	40	0.0	-53.21	317.24	0.07	-53.14
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004984012	1	43	0.0	-49.23	314.22	-0.51	-49.74
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004984013	1	37	0.0	-51.42	295.46	-3.47	-54.89
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004984014	0	42	0.0	-38.58	319.60	2.20	-36.38
CCC(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004984015	0	35	0.0	-47.09	283.94	-1.32	-48.41
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004984016	0	43	0.0	-60.98	318.39	2.34	-58.64
CCC(C)S(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004984017	0	42	0.0	-46.28	339.14	3.81	-42.47
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004984018	1	45	0.0	-44.40	342.74	2.00	-42.40
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004984023	0	37	0.0	-65.80	302.58	-0.57	-66.37
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004984024	0	40	0.0	-82.12	308.09	0.81	-81.31
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004984025	0	45	0.0	-42.21	343.68	2.26	-39.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004984026	0	33	0.0	-45.34	288.21	0.09	-45.25
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004984027	1	43	0.0	-38.93	334.88	0.51	-38.42
CCC(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004984028	0	37	0.0	-69.54	302.77	0.47	-69.07
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004984029	0	40	0.0	-64.28	315.53	2.07	-62.21
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004984030	0	40	0.0	-43.65	301.54	1.76	-41.89
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004984032	0	40	0.0	-69.71	316.61	0.65	-69.06
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004984033	0	33	0.0	-51.90	282.56	-0.88	-52.78
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004984034	0	43	0.0	-38.54	334.22	2.87	-35.67
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004984035	0	40	0.0	-40.21	309.20	2.00	-38.21
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004984036	0	45	0.0	-40.40	335.41	2.18	-38.22
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004984037	0	39	0.0	-61.73	306.02	1.42	-60.31
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004984038	0	42	0.0	-73.91	316.58	0.94	-72.97
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004984039	0	40	0.0	-38.24	318.61	2.36	-35.88
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004984041	1	36	0.0	-50.89	297.53	0.37	-50.52
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004984042	1	37	0.0	-49.40	300.97	-1.71	-51.11
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004984043	0	43	0.0	-61.11	329.05	2.39	-58.72
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004984045	1	40	0.0	-46.18	314.75	-0.96	-47.14
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004984046	1	39	0.0	-63.06	322.64	-0.20	-63.26
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004984047	0	39	0.0	-42.39	295.46	1.56	-40.83
CCC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004984048	0	37	0.0	-39.27	300.56	0.38	-38.89
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004984049	0	39	0.0	-62.10	306.24	1.43	-60.67
CCC(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004984050	0	33	0.0	-74.78	288.75	-0.58	-75.36
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004984051	0	36	0.0	-40.75	293.61	1.18	-39.57
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)CC)C[NH2+]C1	REAL250004984052	0	37	0.0	-59.59	300.18	0.78	-58.81
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004984053	0	40	0.0	-86.22	323.61	3.20	-83.02
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004984054	0	42	0.0	-60.96	321.11	1.81	-59.15
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)CC)CC[NH2+]CC1	REAL250004984055	0	43	0.0	-66.37	319.99	2.02	-64.35
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004984056	0	43	0.0	-41.29	328.22	2.45	-38.84
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004984057	0	39	0.0	-46.62	299.99	1.47	-45.15
CCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004984058	0	35	0.0	-45.58	305.72	1.35	-44.23
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004984059	0	43	0.0	-46.06	319.65	2.58	-43.48
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004984060	0	43	0.0	-39.13	329.98	2.75	-36.38
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004984061	0	33	0.0	-49.28	281.16	-0.94	-50.22
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004984062	0	43	0.0	-63.77	339.57	2.90	-60.87
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004984064	1	43	0.0	-45.26	320.02	1.99	-43.27
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004984065	0	39	0.0	-44.81	299.09	1.40	-43.41
CCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004984066	0	35	0.0	-52.21	298.44	-0.98	-53.19
CCC(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004984067	1	38	0.0	-48.95	291.93	0.01	-48.94
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004984068	0	40	0.0	-40.87	314.29	1.98	-38.89
CCC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004984070	0	36	0.0	-59.58	291.23	0.66	-58.92
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004984071	0	39	0.0	-45.07	299.30	1.40	-43.67
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004984072	0	43	0.0	-55.08	321.53	2.27	-52.81
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004984073	1	36	0.0	-50.44	299.78	0.18	-50.26
CCC(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004984074	0	36	0.0	-67.61	298.97	-1.77	-69.38
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004984075	0	41	0.0	-47.33	335.28	0.48	-46.85
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004984076	0	37	0.0	-43.07	295.19	1.66	-41.41
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004984077	0	41	0.0	-75.46	327.55	2.77	-72.69
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004984078	0	42	0.0	-80.95	324.41	1.26	-79.69
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004984079	1	42	0.0	-49.22	300.87	1.14	-48.08
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004984080	0	45	0.0	-52.53	331.31	2.34	-50.19
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004984081	0	40	0.0	-45.48	302.22	1.93	-43.55
CCC(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004984083	0	37	0.0	-68.62	302.60	0.43	-68.19
CCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004984085	0	39	0.0	-72.91	313.50	0.81	-72.10
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CC[NH2+]CC1	REAL250004984086	0	41	0.0	-55.76	314.85	2.55	-53.21
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004984089	0	41	0.0	-75.73	327.95	-0.79	-76.52
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004984091	1	35	0.0	-38.54	295.60	-1.01	-39.55
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004984092	0	43	0.0	-58.99	334.82	2.80	-56.19
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004984095	0	40	0.0	-61.85	323.33	1.23	-60.62
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004984096	0	39	0.0	-37.61	306.30	1.80	-35.81
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004984097	0	40	0.0	-43.84	300.79	1.63	-42.21
CCC(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004984098	0	40	0.0	-71.07	305.94	2.51	-68.56
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004984100	0	40	0.0	-63.25	310.27	1.72	-61.53
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004984101	0	38	0.0	-63.82	302.14	0.38	-63.44
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004984102	0	42	0.0	-61.53	337.83	2.37	-59.16
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004984103	1	40	0.0	-50.87	308.86	1.04	-49.83
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004984104	0	39	0.0	-77.84	325.83	1.73	-76.11
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984105	0	39	0.0	-68.20	305.92	0.47	-67.73
CCC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004984108	0	43	0.0	-72.51	332.47	1.43	-71.08
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004984109	0	39	0.0	-65.95	305.98	1.29	-64.66
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004984110	0	39	0.0	-41.73	307.60	1.27	-40.46
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004984111	0	39	0.0	-40.97	307.93	1.38	-39.59
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004984112	0	37	0.0	-50.00	295.67	-1.37	-51.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004984113	0	36	0.0	-70.14	299.66	0.60	-69.54
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004984114	0	42	0.0	-58.00	323.38	1.77	-56.23
CCC(C)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004984115	0	41	0.0	-54.57	312.33	1.09	-53.48
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004984116	0	42	0.0	-58.32	317.69	2.11	-56.21
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004984117	0	43	0.0	-40.64	330.33	2.73	-37.91
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004984118	1	39	0.0	-46.05	305.43	0.91	-45.14
CCC(C)S(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004984119	0	40	0.0	-59.55	314.82	1.72	-57.83
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004984120	1	42	0.0	-45.81	330.63	1.27	-44.54
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004984121	1	43	0.0	-48.03	332.83	2.11	-45.92
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004984122	0	43	0.0	-46.68	316.68	1.28	-45.40
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004984125	0	43	0.0	-57.47	335.82	1.64	-55.83
CCC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004984126	0	39	0.0	-57.06	303.38	1.52	-55.54
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004984127	0	43	0.0	-83.78	326.09	1.21	-82.57
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004984129	0	40	0.0	-44.24	310.59	1.86	-42.38
CCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004984130	0	39	0.0	-64.18	306.09	0.37	-63.81
CCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004984131	0	41	0.0	-71.30	313.69	2.53	-68.77
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004984133	1	42	0.0	-46.64	338.04	-0.39	-47.03
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004984134	1	39	0.0	-46.74	317.76	-1.14	-47.88
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004984135	0	39	0.0	-41.02	307.96	1.36	-39.66
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004984136	1	43	0.0	-47.09	333.64	-0.40	-47.49
CCC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004984137	0	36	0.0	-57.18	299.76	-4.09	-61.27
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004984138	0	37	0.0	-66.91	299.52	-1.75	-68.66
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004984139	0	39	0.0	-66.17	302.96	1.51	-64.66
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004984140	1	41	0.0	-42.24	311.59	0.85	-41.39
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004984142	0	36	0.0	-43.13	297.43	1.16	-41.97
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004984143	0	43	0.0	-53.82	320.69	1.20	-52.62
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004984144	0	39	0.0	-68.45	306.13	0.48	-67.97
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004984145	0	40	0.0	-74.25	314.67	-0.23	-74.48
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004984146	0	43	0.0	-60.62	323.97	2.08	-58.54
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004984148	0	39	0.0	-67.95	311.28	1.54	-66.41
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004984149	0	42	0.0	-77.41	316.03	0.95	-76.46
CCC(C)S(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004984150	0	40	0.0	-71.61	323.19	-0.72	-72.33
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004984154	0	35	0.0	-82.75	299.16	-0.78	-83.53
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004984155	0	40	0.0	-55.04	317.67	3.07	-51.97
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004984156	0	42	0.0	-59.76	340.66	2.21	-57.55
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004984157	0	43	0.0	-59.09	310.05	1.58	-57.51
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004984158	0	41	0.0	-37.34	320.56	0.43	-36.91
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004984159	1	32	0.0	-83.14	280.66	-1.54	-84.68
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004984160	1	43	0.0	-46.77	316.33	1.77	-45.00
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004984161	0	42	0.0	-55.10	321.98	1.37	-53.73
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004984162	0	40	0.0	-61.39	307.21	2.16	-59.23
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004984164	0	40	0.0	-71.04	311.90	-0.04	-71.08
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004984165	0	40	0.0	-42.37	297.85	1.14	-41.23
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004984166	0	43	0.0	-74.88	330.03	2.55	-72.33
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004984167	0	40	0.0	-42.84	307.77	2.60	-40.24
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004984170	1	43	0.0	-46.90	316.33	1.79	-45.11
CCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004984171	1	37	0.0	-54.90	301.33	0.76	-54.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004984173	0	39	0.0	-69.47	323.75	0.12	-69.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004984174	0	42	0.0	-89.89	336.30	2.18	-87.71
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004984175	0	40	0.0	-48.10	311.72	-0.23	-48.33
CCC(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004984176	0	40	0.0	-72.77	318.93	-1.04	-73.81
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004984177	0	42	0.0	-50.49	335.71	3.03	-47.46
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004984178	0	41	0.0	-41.70	318.70	0.96	-40.74
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004984179	0	37	0.0	-48.30	291.64	0.04	-48.26
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004984180	0	33	0.0	-69.61	285.13	-2.63	-72.24
CCC(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004984180	1	33	0.0	-85.65	284.81	-2.64	-88.29
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004984181	0	39	0.0	-37.94	303.48	1.82	-36.12
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004984182	0	40	0.0	-68.77	309.05	1.69	-67.08
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004984183	0	38	0.0	-41.53	296.70	0.18	-41.35
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004984184	0	38	0.0	-40.03	293.97	0.27	-39.76
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004984185	0	39	0.0	-37.72	303.25	1.81	-35.91
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004984186	0	37	0.0	-48.68	298.89	1.05	-47.63
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004984188	0	41	0.0	-42.87	318.35	0.80	-42.07
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004984189	0	39	0.0	-66.21	302.98	1.52	-64.69
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004984190	0	43	0.0	-64.58	325.08	2.32	-62.26
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004984191	1	35	0.0	-50.33	301.86	-0.02	-50.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004984192	1	35	0.0	-80.37	306.52	-1.24	-81.61
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004984193	0	37	0.0	-62.87	297.67	1.28	-61.59
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004984194	0	40	0.0	-56.58	316.17	1.68	-54.90
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004984195	0	42	0.0	-42.68	311.36	2.66	-40.02
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004984196	0	40	0.0	-61.81	313.80	2.71	-59.10
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004984197	0	37	0.0	-44.10	286.47	-1.82	-45.92
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004984198	0	42	0.0	-68.28	318.01	1.60	-66.68
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004984199	1	40	0.0	-46.22	312.15	1.56	-44.66
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004984200	1	37	0.0	-43.53	289.84	1.42	-42.11
CCC(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004984202	0	35	0.0	-74.31	288.79	-2.34	-76.65
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004984205	0	40	0.0	-70.65	315.57	1.93	-68.72
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004984206	0	43	0.0	-58.46	321.77	2.53	-55.93
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004984207	0	35	0.0	-63.87	309.86	-1.06	-64.93
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004984208	1	32	0.0	-79.15	290.14	-1.73	-80.88
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004984209	0	36	0.0	-69.97	302.92	-0.78	-70.75
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004984210	0	45	0.0	-55.74	339.87	2.73	-53.01
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004984211	0	44	0.0	-54.24	327.95	1.69	-52.55
CCC(C)S(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004984214	0	43	0.0	-71.97	340.96	1.90	-70.07
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004984215	0	43	0.0	-73.80	329.95	2.58	-71.22
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004984216	0	39	0.0	-54.82	301.56	1.16	-53.66
CCC(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004984217	0	43	0.0	-73.45	337.43	2.98	-70.47
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004984218	0	35	0.0	-68.06	283.82	-0.55	-68.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004984219	0	35	0.0	-86.48	302.17	-0.78	-87.26
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004984220	0	38	0.0	-42.05	313.11	0.13	-41.92
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004984221	0	37	0.0	-57.75	293.39	0.15	-57.60
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004984222	0	37	0.0	-68.26	292.64	1.21	-67.05
CCC(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004984223	0	37	0.0	-69.66	298.93	-1.80	-71.46
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004984224	0	40	0.0	-59.42	311.41	-1.17	-60.59
CCC(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004984225	0	40	0.0	-60.16	307.08	1.11	-59.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004984226	0	37	0.0	-69.55	291.45	1.53	-68.02
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004984227	0	40	0.0	-56.54	308.58	1.77	-54.77
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004984228	0	37	0.0	-69.24	299.80	0.67	-68.57
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004984229	0	45	0.0	-63.65	330.28	2.34	-61.31
CCC(C)S(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004984230	0	40	0.0	-93.46	321.28	2.25	-91.21
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004984231	0	38	0.0	-48.85	294.86	-0.67	-49.52
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004984233	0	40	0.0	-65.16	312.38	0.83	-64.33
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004984234	0	39	0.0	-52.19	309.35	1.35	-50.84
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004984235	1	34	0.0	-70.58	289.17	0.43	-70.15
CCC(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004984236	0	40	0.0	-68.15	314.80	1.12	-67.03
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004984237	0	39	0.0	-54.12	302.53	1.16	-52.96
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004984238	0	40	0.0	-60.19	313.81	0.74	-59.45
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004984239	0	39	0.0	-66.69	307.56	0.40	-66.29
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004984240	0	37	0.0	-55.57	290.37	1.21	-54.36
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004984241	0	40	0.0	-71.17	302.03	1.92	-69.25
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004984242	0	37	0.0	-55.62	297.16	1.23	-54.39
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004984243	0	39	0.0	-53.22	313.20	1.23	-51.99
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004984244	0	42	0.0	-55.12	323.99	1.79	-53.33
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004984245	0	36	0.0	-78.57	296.08	-0.01	-78.58
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004984246	0	36	0.0	-69.56	297.16	0.04	-69.52
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004984247	0	41	0.0	-59.74	321.89	1.31	-58.43
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004984248	0	36	0.0	-37.39	300.44	1.21	-36.18
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004984249	0	39	0.0	-39.63	314.35	-1.04	-40.67
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004984250	0	40	0.0	-51.84	307.33	0.93	-50.91
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004984252	1	40	0.0	-46.34	311.27	-0.77	-47.11
CCC(C)S(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004984253	0	44	0.0	-82.31	339.69	-1.33	-83.64
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004984255	1	37	0.0	-39.62	293.96	-0.33	-39.95
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004984256	0	41	0.0	-78.51	324.52	-0.85	-79.36
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004984257	0	37	0.0	-41.10	288.95	1.32	-39.78
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004984258	0	40	0.0	-43.11	318.44	0.02	-43.09
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(C)CC)C1	REAL250004984259	0	40	0.0	-41.39	322.59	0.19	-41.20
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004984260	1	40	0.0	-48.77	310.00	1.69	-47.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004984261	0	36	0.0	-81.77	307.79	-0.97	-82.74
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984262	1	42	0.0	-42.89	340.23	-0.77	-43.66
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984263	1	42	0.0	-44.67	339.27	-0.51	-45.18
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984264	0	42	0.0	-40.84	340.67	-0.42	-41.26
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004984265	0	40	0.0	-39.25	326.18	0.16	-39.09
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984266	0	42	0.0	-40.84	340.67	-0.42	-41.26
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004984267	0	43	0.0	-36.78	342.61	0.95	-35.83
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004984268	0	41	0.0	-69.93	337.00	-0.32	-70.25
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCCC1	REAL250004984269	0	43	0.0	-46.37	339.58	0.80	-45.57
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004984270	0	41	0.0	-46.22	330.77	0.47	-45.75
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004984272	0	38	0.0	-46.75	316.25	-0.32	-47.07
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004984273	0	41	0.0	-44.96	331.25	0.26	-44.70
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984274	1	40	0.0	-44.34	335.90	-0.70	-45.04
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984275	0	45	0.0	-40.92	362.17	0.36	-40.56
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984276	0	45	0.0	-40.89	362.16	0.36	-40.53
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004984277	0	43	0.0	-57.80	348.99	0.97	-56.83
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004984278	0	40	0.0	-54.63	321.89	-0.25	-54.88
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004984279	0	41	0.0	-70.48	330.87	0.82	-69.66
CC(C)OCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004984280	0	39	0.0	-66.12	318.74	-1.41	-67.53
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984281	0	45	0.0	-48.46	348.93	-0.63	-49.09
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004984282	0	43	0.0	-58.36	342.86	0.11	-58.25
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004984283	0	37	0.0	-47.13	313.19	-1.54	-48.67
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004984284	0	39	0.0	-40.44	317.12	-1.47	-41.91
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004984285	0	38	0.0	-76.68	320.88	-0.98	-77.66
CC(C)OCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004984286	0	40	0.0	-44.08	327.73	-0.54	-44.62
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004984287	0	45	0.0	-44.10	348.30	0.24	-43.86
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004984288	1	40	0.0	-49.97	343.91	-0.74	-50.71
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004984289	0	43	0.0	-65.95	341.56	-0.42	-66.37
CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC[NH2+]1	REAL250004984290	0	43	0.0	-43.97	340.25	1.28	-42.69
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004984291	0	40	0.0	-57.97	330.94	0.17	-57.80
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004984292	0	37	0.0	-75.20	325.82	-1.63	-76.83
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984294	0	40	0.0	-55.76	329.86	-2.10	-57.86
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004984295	0	40	0.0	-57.19	331.84	-0.82	-58.01
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004984296	0	41	0.0	-80.66	341.98	-0.26	-80.92
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984297	0	43	0.0	-54.67	345.87	0.65	-54.02
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004984298	0	40	0.0	-68.83	331.11	-0.83	-69.66
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004984299	0	40	0.0	-61.28	329.78	-0.02	-61.30
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004984300	0	41	0.0	-49.47	333.50	-2.82	-52.29
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004984302	0	40	0.0	-38.33	321.73	-0.80	-39.13
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984303	0	43	0.0	-66.24	345.28	-0.38	-66.62
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004984304	0	43	0.0	-45.32	334.40	-0.39	-45.71
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004984305	0	43	0.0	-56.01	338.74	-0.59	-56.60
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004984306	0	43	0.0	-67.10	346.12	-0.31	-67.41
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004984307	0	43	0.0	-61.33	345.65	0.69	-60.64
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004984308	0	37	0.0	-55.61	309.96	-1.43	-57.04
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004984309	0	41	0.0	-61.44	332.31	-1.41	-62.85
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004984310	0	38	0.0	-42.80	311.72	-0.21	-43.01
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004984311	0	38	0.0	-45.09	312.87	-1.69	-46.78
CC(C)OCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004984313	0	43	0.0	-51.54	358.67	1.47	-50.07
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004984314	1	36	0.0	-55.28	316.42	-5.19	-60.47
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004984315	0	38	0.0	-43.50	310.62	-0.22	-43.72
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004984316	0	43	0.0	-52.10	346.14	0.52	-51.58
CC(C)OCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004984317	0	41	0.0	-34.44	321.76	1.21	-33.23
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004984318	0	41	0.0	-57.34	325.12	0.06	-57.28
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004984319	0	41	0.0	-45.32	331.52	0.77	-44.55
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004984320	0	37	0.0	-40.09	306.43	-0.59	-40.68
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004984321	0	40	0.0	-63.62	324.66	-0.01	-63.63
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004984324	0	36	0.0	-64.17	305.07	-2.02	-66.19
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004984325	0	40	0.0	-58.75	324.52	-0.05	-58.80
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004984326	1	39	0.0	-43.71	316.79	-1.42	-45.13
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984327	1	42	0.0	-44.69	339.27	-0.51	-45.20
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004984328	0	39	0.0	-69.31	326.57	-1.23	-70.54
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984330	1	36	0.0	-43.12	301.58	-2.03	-45.15
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984332	0	45	0.0	-40.93	357.31	1.29	-39.64
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004984333	0	45	0.0	-73.49	369.56	0.33	-73.16
CC(C)OCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004984335	1	40	0.0	-49.79	325.47	-0.95	-50.74
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004984336	0	42	0.0	-71.28	348.07	-0.45	-71.73
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004984338	0	43	0.0	-61.69	342.31	0.68	-61.01
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984339	0	36	0.0	-53.75	305.31	-0.94	-54.69
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004984340	0	38	0.0	-40.92	315.76	0.05	-40.87
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004984341	1	40	0.0	-47.36	326.14	-0.47	-47.83
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984342	0	36	0.0	-41.54	300.72	-1.99	-43.53
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984343	1	42	0.0	-45.98	338.52	-0.66	-46.64
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004984344	0	37	0.0	-53.05	305.81	-0.81	-53.86
CC(C)OCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004984345	0	37	0.0	-64.19	320.98	-4.95	-69.14
CC(C)OCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004984346	0	42	0.0	-61.29	338.06	-2.17	-63.46
CC(C)OCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004984347	0	40	0.0	-40.18	337.11	0.91	-39.27
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004984348	0	43	0.0	-58.24	338.75	-0.56	-58.80
CC(C)OCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004984349	0	40	0.0	-50.37	336.98	0.63	-49.74
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984350	0	39	0.0	-38.28	322.60	-0.13	-38.41
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984351	0	42	0.0	-50.49	344.16	0.44	-50.05
CC(C)OCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004984352	0	37	0.0	-38.25	315.42	0.07	-38.18
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004984353	0	40	0.0	-38.74	324.63	0.26	-38.48
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984354	1	40	0.0	-46.59	346.32	-0.80	-47.39
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984355	0	36	0.0	-40.52	300.64	-0.96	-41.48
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004984356	1	39	0.0	-43.35	317.70	-1.09	-44.44
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004984357	0	37	0.0	-40.33	305.74	-0.60	-40.93
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004984358	0	40	0.0	-38.77	324.64	0.25	-38.52
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984359	1	40	0.0	-46.59	346.32	-0.80	-47.39
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004984360	1	39	0.0	-43.32	317.70	-1.09	-44.41
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984361	1	42	0.0	-43.48	335.70	-0.45	-43.93
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004984362	0	38	0.0	-68.36	318.56	0.03	-68.33
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004984363	0	40	0.0	-38.12	326.18	0.29	-37.83
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004984364	0	38	0.0	-61.80	316.72	-1.32	-63.12
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984365	0	36	0.0	-40.19	305.44	-0.64	-40.83
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004984366	0	37	0.0	-64.09	309.94	-1.60	-65.69
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984367	1	39	0.0	-43.48	323.08	-1.26	-44.74
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004984368	1	35	0.0	-39.61	307.52	-0.78	-40.39
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984369	1	40	0.0	-45.74	335.25	-2.97	-48.71
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984370	0	36	0.0	-40.51	300.65	-0.97	-41.48
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984371	1	42	0.0	-43.51	344.57	-0.48	-43.99
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004984372	0	43	0.0	-48.96	342.25	0.66	-48.30
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004984373	0	36	0.0	-59.52	300.97	-2.13	-61.65
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004984374	0	43	0.0	-52.61	338.37	0.34	-52.27
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004984375	0	43	0.0	-42.83	338.35	0.58	-42.25
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004984376	0	40	0.0	-54.19	325.19	-0.30	-54.49
CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC[NH2+]C1	REAL250004984377	0	43	0.0	-48.80	339.78	0.98	-47.82
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004984378	0	36	0.0	-41.48	300.72	-1.99	-43.47
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004984379	0	36	0.0	-41.58	300.72	-1.99	-43.57
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004984380	0	43	0.0	-74.81	345.26	-0.36	-75.17
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004984381	0	43	0.0	-58.19	338.73	-0.56	-58.75
CC(C)OCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004984382	0	42	0.0	-39.24	332.91	-0.58	-39.82
CC(C)OCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004984384	1	37	0.0	-48.87	307.30	-1.49	-50.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004984386	0	40	0.0	-44.77	324.66	0.15	-44.62
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004984387	0	41	0.0	-39.01	333.69	-1.44	-40.45
CC(C)OCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004984390	0	37	0.0	-60.42	317.37	-2.46	-62.88
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004984391	0	42	0.0	-60.95	339.52	-0.82	-61.77
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984392	0	39	0.0	-62.80	323.04	-1.29	-64.09
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004984393	0	43	0.0	-37.44	336.56	0.65	-36.79
CC(C)OCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004984394	0	39	0.0	-38.96	316.01	-1.41	-40.37
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004984395	0	37	0.0	-77.44	325.51	-1.62	-79.06
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004984396	0	41	0.0	-42.98	329.70	0.28	-42.70
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004984397	0	37	0.0	-55.12	312.58	-0.76	-55.88
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004984398	0	42	0.0	-59.00	337.63	-2.47	-61.47
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984399	1	36	0.0	-43.06	301.58	-2.03	-45.09
CC(C)OCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004984400	0	40	0.0	-39.57	326.47	-0.24	-39.81
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004984402	0	41	0.0	-57.77	336.60	0.35	-57.42
CC(C)OCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004984404	0	42	0.0	-66.80	330.01	-0.89	-67.69
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004984405	0	41	0.0	-56.75	338.62	0.55	-56.20
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004984406	0	37	0.0	-52.91	308.32	-1.09	-54.00
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984407	0	37	0.0	-60.65	316.00	-2.72	-63.37
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984408	0	35	0.0	-42.21	311.19	-0.15	-42.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004984411	0	44	0.0	-58.95	356.45	-1.07	-60.02
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984412	1	45	0.0	-42.87	358.46	-0.11	-42.98
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984413	0	42	0.0	-39.55	344.72	0.79	-38.76
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004984414	0	40	0.0	-46.24	323.20	0.24	-46.00
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984415	0	39	0.0	-38.83	322.32	-0.12	-38.95
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984416	0	42	0.0	-38.54	343.80	0.64	-37.90
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004984417	0	40	0.0	-36.80	332.30	0.59	-36.21
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004984418	0	41	0.0	-67.35	336.60	-0.76	-68.11
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004984419	0	43	0.0	-55.32	341.02	0.54	-54.78
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004984420	0	40	0.0	-62.39	326.08	-0.02	-62.41
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004984421	0	38	0.0	-61.79	316.72	-1.32	-63.11
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004984423	0	40	0.0	-42.29	324.31	-0.94	-43.23
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004984424	0	41	0.0	-44.21	330.73	-1.57	-45.78
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004984425	1	40	0.0	-43.27	333.02	-0.48	-43.75
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004984426	0	43	0.0	-63.67	348.51	0.75	-62.92
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984428	1	43	0.0	-44.10	357.39	0.08	-44.02
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004984429	0	38	0.0	-61.79	316.72	-1.32	-63.11
CC(C)OCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004984430	0	45	0.0	-39.09	349.23	-0.19	-39.28
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004984431	0	43	0.0	-51.98	338.29	0.44	-51.54
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004984432	1	40	0.0	-44.28	329.48	-0.68	-44.96
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984433	0	39	0.0	-54.52	322.70	-0.25	-54.77
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984434	0	39	0.0	-40.08	319.49	-0.28	-40.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004984435	0	37	0.0	-64.02	309.94	-1.60	-65.62
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004984436	0	43	0.0	-46.36	337.41	0.75	-45.61
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004984437	0	39	0.0	-60.55	317.25	-1.51	-62.06
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004984439	0	43	0.0	-67.34	335.97	0.44	-66.90
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004984440	0	43	0.0	-39.48	345.96	0.77	-38.71
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004984441	0	43	0.0	-53.27	335.67	0.51	-52.76
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984442	0	42	0.0	-64.26	348.31	0.65	-63.61
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984443	1	45	0.0	-43.79	362.15	0.03	-43.76
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004984444	0	43	0.0	-54.17	341.35	-0.52	-54.69
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004984445	0	45	0.0	-39.11	349.23	-0.20	-39.31
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004984446	1	35	0.0	-38.60	307.73	-0.74	-39.34
CC(C)OCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004984447	0	40	0.0	-42.23	321.58	0.03	-42.20
CC(C)OCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004984449	1	43	0.0	-49.83	345.34	-0.29	-50.12
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004984450	1	41	0.0	-44.26	336.30	-2.62	-46.88
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984451	0	45	0.0	-40.54	353.84	-0.04	-40.58
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004984453	0	38	0.0	-38.63	312.80	-3.42	-42.05
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004984454	1	39	0.0	-42.53	312.79	-1.40	-43.93
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984455	0	40	0.0	-39.54	333.62	-2.86	-42.40
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004984456	0	41	0.0	-56.83	333.41	0.72	-56.11
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004984457	1	37	0.0	-43.47	312.27	-1.14	-44.61
CC(C)OCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004984458	1	43	0.0	-50.64	339.65	-0.36	-51.00
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004984459	0	43	0.0	-57.39	341.13	0.16	-57.23
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004984460	1	41	0.0	-53.24	340.71	-2.52	-55.76
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004984461	0	41	0.0	-72.69	337.35	-1.66	-74.35
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004984462	0	39	0.0	-65.80	322.25	-1.51	-67.31
CC(C)OCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004984463	0	43	0.0	-57.84	349.00	0.98	-56.86
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984464	0	36	0.0	-40.51	300.64	-0.97	-41.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004984465	0	37	0.0	-47.14	313.55	-0.48	-47.62
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984466	1	42	0.0	-43.49	344.58	-0.48	-43.97
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004984468	1	41	0.0	-48.59	334.59	-4.33	-52.92
CC(C)OCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004984470	0	39	0.0	-44.18	323.06	-2.18	-46.36
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004984471	0	40	0.0	-65.17	326.31	-1.02	-66.19
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004984472	0	35	0.0	-63.71	300.77	-0.88	-64.59
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004984473	0	38	0.0	-62.96	315.97	0.01	-62.95
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984474	1	37	0.0	-40.82	315.90	-1.51	-42.33
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004984477	0	40	0.0	-58.70	324.52	-0.04	-58.74
CC(C)OCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004984478	0	41	0.0	-67.02	342.12	-0.39	-67.41
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004984479	0	37	0.0	-51.04	321.91	-1.73	-52.77
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004984480	0	43	0.0	-59.00	345.37	0.57	-58.43
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004984481	1	41	0.0	-46.76	340.26	-2.55	-49.31
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004984482	0	43	0.0	-41.61	334.81	0.70	-40.91
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004984483	0	43	0.0	-59.01	345.37	0.57	-58.44
CC(C)OCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004984484	0	37	0.0	-72.30	328.10	-1.44	-73.74
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004984485	0	40	0.0	-39.55	326.46	-0.24	-39.79
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004984486	0	40	0.0	-39.61	326.97	-0.26	-39.87
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004984487	0	40	0.0	-39.25	332.12	0.28	-38.97
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004984488	0	43	0.0	-41.30	339.47	0.78	-40.52
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004984489	0	37	0.0	-48.57	320.29	-1.79	-50.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004984490	0	43	0.0	-38.33	345.95	0.75	-37.58
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004984491	1	42	0.0	-46.17	330.97	-0.88	-47.05
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004984492	0	40	0.0	-51.54	330.44	0.05	-51.49
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004984493	0	43	0.0	-43.69	338.42	0.53	-43.16
CC(C)OCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004984494	0	40	0.0	-65.26	338.32	-2.63	-67.89
CC(C)OCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004984495	0	41	0.0	-41.89	334.54	0.82	-41.07
CC(C)OCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004984497	0	41	0.0	-66.06	341.95	-0.43	-66.49
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004984498	0	40	0.0	-64.70	334.00	-0.81	-65.51
CC(C)OCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004984499	0	43	0.0	-70.41	352.93	-0.04	-70.45
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004984500	0	40	0.0	-67.63	330.71	-0.90	-68.53
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004984501	0	40	0.0	-51.57	325.89	-1.08	-52.65
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984502	1	39	0.0	-37.88	334.73	-1.88	-39.76
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004984503	0	43	0.0	-36.44	345.62	0.93	-35.51
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984504	0	42	0.0	-61.65	341.49	-0.48	-62.13
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004984505	0	40	0.0	-61.80	331.97	-0.57	-62.37
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984506	0	39	0.0	-51.45	326.99	-0.09	-51.54
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984507	0	43	0.0	-66.24	345.28	-0.38	-66.62
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004984509	0	43	0.0	-63.55	345.10	0.44	-63.11
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004984510	0	43	0.0	-40.34	346.95	0.42	-39.92
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004984511	0	43	0.0	-39.40	347.05	0.50	-38.90
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004984512	0	41	0.0	-47.55	334.80	-2.24	-49.79
CC(C)OCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004984513	1	38	0.0	-48.26	317.53	-1.02	-49.28
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004984514	0	36	0.0	-64.53	311.54	-1.98	-66.51
CC(C)OCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004984515	0	45	0.0	-54.73	354.76	0.33	-54.40
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004984516	1	43	0.0	-44.73	344.55	0.04	-44.69
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004984518	0	43	0.0	-64.68	345.55	-0.51	-65.19
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984519	1	43	0.0	-45.79	357.11	-2.00	-47.79
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004984520	0	43	0.0	-40.29	346.93	0.43	-39.86
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004984521	0	41	0.0	-66.71	338.92	-2.62	-69.33
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984522	0	40	0.0	-50.99	339.79	0.47	-50.52
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004984523	0	43	0.0	-64.10	342.31	0.65	-63.45
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004984524	1	45	0.0	-40.97	351.38	-0.06	-41.03
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004984525	0	43	0.0	-66.25	345.26	-0.37	-66.62
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004984528	1	36	0.0	-80.77	320.00	-2.39	-83.16
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004984529	0	40	0.0	-58.52	327.42	-1.09	-59.61
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004984531	0	38	0.0	-65.92	322.18	-0.89	-66.81
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984534	0	45	0.0	-40.82	357.82	0.09	-40.73
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004984535	0	41	0.0	-46.53	330.99	-0.82	-47.35
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004984536	0	37	0.0	-66.94	324.26	-3.50	-70.44
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004984536	1	37	0.0	-83.21	324.16	-3.50	-86.71
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004984537	0	43	0.0	-36.80	342.61	0.95	-35.85
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004984539	0	42	0.0	-40.49	335.82	-0.68	-41.17
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004984540	0	42	0.0	-39.22	333.32	-0.58	-39.80
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004984541	0	43	0.0	-36.75	342.60	0.95	-35.80
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004984542	0	41	0.0	-45.57	338.19	0.19	-45.38
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984543	0	45	0.0	-40.82	357.82	0.09	-40.73
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004984544	0	43	0.0	-48.92	342.26	0.66	-48.26
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004984546	0	41	0.0	-64.25	335.47	0.48	-63.77
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004984547	0	41	0.0	-43.29	325.62	-2.69	-45.98
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984548	0	39	0.0	-40.65	319.17	-1.19	-41.84
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984549	0	39	0.0	-40.62	319.17	-1.19	-41.81
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004984550	0	40	0.0	-57.41	325.41	-0.95	-58.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004984551	0	39	0.0	-72.30	328.14	-3.20	-75.50
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984555	1	39	0.0	-43.48	323.08	-1.26	-44.74
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004984556	0	43	0.0	-52.84	340.69	0.28	-52.56
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004984557	0	39	0.0	-65.84	323.17	-1.41	-67.25
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004984558	0	40	0.0	-46.20	326.89	-0.58	-46.78
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004984559	0	34	0.0	-61.22	293.91	-2.06	-63.28
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004984560	0	41	0.0	-55.83	332.64	-0.72	-56.55
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004984561	0	41	0.0	-69.05	331.85	0.36	-68.69
CC(C)OCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004984562	0	41	0.0	-66.82	338.00	-2.63	-69.45
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004984563	0	41	0.0	-66.97	330.79	0.68	-66.29
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004984564	0	40	0.0	-65.47	328.50	-1.10	-66.57
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004984565	0	41	0.0	-67.12	338.91	-0.20	-67.32
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004984566	0	43	0.0	-52.51	341.88	0.31	-52.20
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004984567	0	43	0.0	-63.60	346.69	-0.47	-64.07
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004984568	0	41	0.0	-51.78	331.91	0.30	-51.48
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004984569	0	41	0.0	-53.85	336.51	0.37	-53.48
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004984570	0	40	0.0	-75.34	335.43	-0.86	-76.20
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004984571	0	40	0.0	-67.14	336.75	-0.81	-67.95
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004984572	0	38	0.0	-73.72	320.93	-0.86	-74.58
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004984573	0	38	0.0	-56.53	316.14	-0.18	-56.71
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004984574	1	41	0.0	-38.37	333.09	-1.19	-39.56
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004984575	0	41	0.0	-39.71	328.49	0.47	-39.24
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004984576	0	40	0.0	-55.75	327.12	-0.10	-55.85
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004984577	1	44	0.0	-43.56	333.60	1.13	-42.43
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004984578	1	44	0.0	-43.73	334.04	1.14	-42.59
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984579	0	44	0.0	-41.48	334.03	1.47	-40.01
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004984580	0	42	0.0	-39.56	319.62	2.13	-37.43
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984581	0	44	0.0	-41.34	334.04	1.47	-39.87
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004984582	0	45	0.0	-38.04	340.89	2.94	-35.10
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004984583	0	43	0.0	-72.99	331.24	1.54	-71.45
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004984584	0	45	0.0	-48.91	337.50	2.77	-46.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004984585	0	43	0.0	-48.81	329.06	2.45	-46.36
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004984587	0	40	0.0	-48.81	309.61	1.58	-47.23
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004984588	0	43	0.0	-47.18	324.61	2.17	-45.01
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984589	1	42	0.0	-45.58	334.18	1.28	-44.30
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984590	0	47	0.0	-41.57	355.53	2.26	-39.31
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984591	0	47	0.0	-41.38	355.53	2.25	-39.13
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004984592	0	45	0.0	-59.80	342.36	2.87	-56.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004984593	0	42	0.0	-56.20	315.70	1.65	-54.55
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004984594	0	43	0.0	-73.46	324.24	2.71	-70.75
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004984595	0	41	0.0	-67.86	312.11	0.49	-67.37
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004984596	0	47	0.0	-50.35	346.68	1.40	-48.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004984597	0	45	0.0	-59.68	336.68	2.03	-57.65
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004984598	0	39	0.0	-49.87	311.39	0.41	-49.46
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004984599	0	41	0.0	-41.47	315.41	0.52	-40.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004984600	0	40	0.0	-80.47	319.16	1.01	-79.46
CCC(CC)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004984601	0	42	0.0	-45.61	326.02	1.44	-44.17
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004984602	0	47	0.0	-42.49	343.43	2.16	-40.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004984603	1	42	0.0	-50.57	337.32	1.15	-49.42
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004984604	0	45	0.0	-68.43	339.85	1.56	-66.87
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004984605	0	45	0.0	-45.83	333.61	3.18	-42.65
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004984606	0	42	0.0	-59.77	324.31	2.06	-57.71
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004984607	0	39	0.0	-77.77	319.18	0.27	-77.50
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004984609	0	42	0.0	-69.98	329.32	-0.07	-70.05
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004984610	0	42	0.0	-58.86	325.59	1.09	-57.77
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004984611	0	43	0.0	-84.64	340.26	1.73	-82.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004984612	0	45	0.0	-57.25	340.79	2.68	-54.57
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004984613	0	42	0.0	-71.08	324.47	1.07	-70.01
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004984614	0	42	0.0	-52.71	323.32	1.83	-50.88
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004984615	0	43	0.0	-51.73	331.33	-0.87	-52.60
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004984617	0	42	0.0	-39.46	319.50	1.28	-38.18
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984618	0	45	0.0	-68.13	338.63	1.52	-66.61
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004984619	0	45	0.0	-45.62	327.75	1.50	-44.12
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004984620	0	45	0.0	-57.28	332.09	1.31	-55.97
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004984621	0	45	0.0	-69.04	339.49	1.59	-67.45
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004984622	0	45	0.0	-64.06	343.93	2.67	-61.39
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004984623	0	39	0.0	-57.34	308.27	0.55	-56.79
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004984624	0	43	0.0	-64.42	330.79	0.55	-63.87
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004984625	0	40	0.0	-44.19	310.01	1.77	-42.42
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004984626	0	40	0.0	-47.05	311.12	0.30	-46.75
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004984628	0	45	0.0	-52.87	352.03	3.36	-49.51
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004984629	1	38	0.0	-56.37	314.70	-3.21	-59.58
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004984630	0	39	0.0	-58.94	319.73	0.66	-58.28
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004984631	0	40	0.0	-44.63	308.54	1.69	-42.94
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004984632	0	45	0.0	-54.10	344.43	2.51	-51.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004984633	0	43	0.0	-35.68	319.73	3.15	-32.53
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004984634	0	43	0.0	-59.41	319.04	1.99	-57.42
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004984635	0	43	0.0	-48.10	329.82	2.76	-45.34
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004984636	0	39	0.0	-41.13	299.80	1.31	-39.82
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004984637	0	42	0.0	-66.41	322.95	1.97	-64.44
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004984640	0	38	0.0	-65.95	298.43	-0.12	-66.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004984641	0	42	0.0	-87.92	340.86	2.26	-85.66
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004984642	0	42	0.0	-61.19	317.88	1.84	-59.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004984643	1	41	0.0	-44.43	310.15	0.48	-43.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004984644	1	44	0.0	-45.78	337.54	1.45	-44.33
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004984645	0	41	0.0	-71.56	319.93	0.67	-70.89
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004984647	1	38	0.0	-43.94	294.94	-0.13	-44.07
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004984649	0	47	0.0	-42.19	355.07	3.26	-38.93
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004984651	0	47	0.0	-76.66	367.85	2.31	-74.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004984653	1	42	0.0	-51.81	318.84	0.95	-50.86
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004984654	0	42	0.0	-77.03	335.94	2.17	-74.86
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004984655	0	44	0.0	-73.60	341.42	1.45	-72.15
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004984660	0	45	0.0	-64.20	340.60	2.66	-61.54
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004984661	0	38	0.0	-55.26	298.67	0.96	-54.30
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004984662	0	40	0.0	-42.53	314.08	2.02	-40.51
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004984663	1	42	0.0	-49.92	324.04	1.48	-48.44
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004984664	0	38	0.0	-42.74	299.01	-0.01	-42.75
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984665	1	44	0.0	-48.49	336.81	1.33	-47.16
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004984666	0	39	0.0	-55.08	304.10	1.17	-53.91
CCC(CC)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004984667	0	39	0.0	-65.81	314.34	-3.06	-68.87
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004984668	0	44	0.0	-63.73	336.35	-0.18	-63.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004984669	0	42	0.0	-40.93	330.47	2.81	-38.12
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004984670	0	45	0.0	-59.58	332.11	1.34	-58.24
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004984671	0	42	0.0	-51.85	330.34	2.53	-49.32
CCC(CC)CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004984673	0	41	0.0	-39.69	320.89	1.85	-37.84
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004984674	0	44	0.0	-52.54	342.44	2.43	-50.11
CCC(CC)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004984675	0	39	0.0	-39.05	308.79	1.97	-37.08
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004984676	0	42	0.0	-40.50	323.39	2.14	-38.36
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004984677	1	42	0.0	-47.24	339.68	1.10	-46.14
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004984678	0	38	0.0	-41.91	298.93	1.02	-40.89
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004984679	1	41	0.0	-43.94	311.05	0.82	-43.12
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004984680	0	39	0.0	-42.39	300.30	1.24	-41.15
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004984682	0	42	0.0	-40.20	318.48	2.06	-38.14
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004984683	1	42	0.0	-47.94	344.60	1.18	-46.76
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004984684	1	41	0.0	-44.63	315.98	0.90	-43.73
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004984685	1	44	0.0	-44.38	329.07	1.45	-42.93
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004984686	0	40	0.0	-71.08	316.96	2.00	-69.08
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004984687	0	42	0.0	-39.46	324.47	2.27	-37.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004984688	0	40	0.0	-64.71	315.01	0.66	-64.05
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984689	0	38	0.0	-41.03	298.80	1.26	-39.77
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004984690	0	39	0.0	-65.92	307.34	0.41	-65.51
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984691	1	41	0.0	-44.86	321.36	0.72	-44.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004984692	1	37	0.0	-40.79	305.80	1.20	-39.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004984693	1	42	0.0	-46.64	328.62	-1.07	-47.71
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004984694	0	38	0.0	-41.45	294.01	0.93	-40.52
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984695	1	44	0.0	-44.48	342.34	1.55	-42.93
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004984697	0	45	0.0	-50.65	340.54	2.64	-48.01
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004984698	0	38	0.0	-60.96	294.32	-0.23	-61.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004984699	0	45	0.0	-54.37	336.66	2.32	-52.05
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004984700	0	45	0.0	-43.64	331.72	2.48	-41.16
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004984701	0	42	0.0	-56.12	323.48	1.68	-54.44
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004984702	0	45	0.0	-49.83	333.15	2.87	-46.96
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004984703	0	38	0.0	-42.71	299.01	-0.01	-42.72
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004984704	0	38	0.0	-42.67	299.01	-0.01	-42.68
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004984705	0	45	0.0	-77.54	338.63	1.53	-76.01
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004984706	0	45	0.0	-59.81	332.10	1.34	-58.47
CCC(CC)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004984707	0	44	0.0	-39.82	326.28	1.32	-38.50
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004984709	1	39	0.0	-51.42	305.59	0.49	-50.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004984711	0	42	0.0	-46.74	318.02	2.05	-44.69
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004984712	0	43	0.0	-39.90	327.05	0.45	-39.45
CCC(CC)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004984715	0	39	0.0	-62.67	315.66	-0.48	-63.15
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004984716	0	44	0.0	-63.47	337.81	1.17	-62.30
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004984717	0	41	0.0	-65.32	321.33	0.69	-64.63
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004984718	0	45	0.0	-38.36	329.92	2.55	-35.81
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004984719	0	41	0.0	-40.06	309.28	0.47	-39.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004984720	0	39	0.0	-81.09	323.80	0.36	-80.73
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004984721	0	43	0.0	-44.89	323.05	2.17	-42.72
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004984722	0	39	0.0	-57.16	310.87	1.23	-55.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004984723	0	44	0.0	-61.51	335.91	-0.49	-62.00
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004984724	1	38	0.0	-43.80	294.94	-0.13	-43.93
CCC(CC)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004984725	0	42	0.0	-40.65	324.76	1.74	-38.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004984727	0	43	0.0	-59.47	330.51	2.25	-57.22
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004984729	0	44	0.0	-68.64	323.37	1.00	-67.64
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004984730	0	43	0.0	-59.88	336.87	2.53	-57.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004984731	0	39	0.0	-54.35	301.69	0.81	-53.54
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004984732	0	39	0.0	-62.75	309.36	-0.82	-63.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984733	0	37	0.0	-43.55	309.47	1.83	-41.72
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004984737	0	46	0.0	-61.38	354.20	0.97	-60.41
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984738	1	47	0.0	-45.39	351.36	2.07	-43.32
CCC(CC)CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004984739	0	44	0.0	-40.85	343.01	2.78	-38.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004984740	0	42	0.0	-48.90	321.43	2.23	-46.67
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984741	0	41	0.0	-40.26	320.61	1.85	-38.41
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984742	0	44	0.0	-39.91	342.10	2.62	-37.29
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004984743	0	42	0.0	-38.27	330.59	2.57	-35.70
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004984744	0	43	0.0	-69.39	329.96	1.14	-68.25
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004984745	0	45	0.0	-56.94	334.38	2.44	-54.50
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004984746	0	42	0.0	-64.35	319.43	1.88	-62.47
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004984747	0	40	0.0	-64.61	315.00	0.66	-63.95
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004984749	0	42	0.0	-42.84	318.09	0.97	-41.87
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004984750	0	43	0.0	-45.11	324.09	0.33	-44.78
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004984751	1	42	0.0	-44.55	331.31	1.51	-43.04
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004984752	0	45	0.0	-65.87	341.87	2.65	-63.22
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984754	1	45	0.0	-44.73	350.75	1.98	-42.75
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004984755	0	40	0.0	-64.76	315.01	0.66	-64.10
CCC(CC)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004984756	0	47	0.0	-40.41	347.51	1.79	-38.62
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004984757	0	45	0.0	-55.05	336.58	2.42	-52.63
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004984758	1	42	0.0	-45.39	327.77	1.30	-44.09
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004984759	0	41	0.0	-56.65	320.99	1.73	-54.92
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004984761	0	41	0.0	-40.88	316.14	1.76	-39.12
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004984762	0	39	0.0	-66.49	308.23	0.38	-66.11
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004984763	0	45	0.0	-48.40	330.78	2.65	-45.75
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004984764	0	41	0.0	-62.69	315.54	0.49	-62.20
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004984766	0	42	0.0	-43.44	332.37	2.29	-41.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004984767	0	45	0.0	-70.61	334.25	2.42	-68.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004984768	0	45	0.0	-40.74	340.14	2.64	-38.10
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004984769	0	45	0.0	-55.31	333.95	2.50	-52.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004984770	0	41	0.0	-69.24	336.20	0.42	-68.82
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004984771	0	44	0.0	-66.45	341.67	2.55	-63.90
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004984774	1	47	0.0	-44.65	359.90	2.07	-42.58
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004984775	0	45	0.0	-56.41	339.47	1.44	-54.97
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004984776	0	47	0.0	-40.22	347.51	1.79	-38.43
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004984777	1	37	0.0	-40.39	300.87	1.12	-39.27
CCC(CC)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004984778	0	42	0.0	-43.16	314.94	1.93	-41.23
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004984780	1	45	0.0	-52.34	343.62	1.70	-50.64
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004984781	1	43	0.0	-50.80	322.95	-0.53	-51.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004984782	0	47	0.0	-41.53	352.13	1.94	-39.59
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004984784	0	40	0.0	-39.67	310.85	-1.40	-41.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004984785	1	41	0.0	-43.58	310.68	0.58	-43.00
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004984786	0	42	0.0	-40.65	331.90	-0.88	-41.53
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004984787	0	43	0.0	-59.52	331.69	2.71	-56.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004984788	1	39	0.0	-44.68	310.56	0.85	-43.83
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004984789	1	45	0.0	-53.10	337.59	1.54	-51.56
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004984790	0	45	0.0	-59.84	335.27	2.00	-57.84
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004984791	0	41	0.0	-76.68	335.89	0.45	-76.23
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004984792	1	43	0.0	-55.40	334.08	-0.62	-56.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004984793	0	43	0.0	-75.71	330.72	0.24	-75.47
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004984794	0	41	0.0	-67.71	315.60	0.39	-67.32
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004984795	0	45	0.0	-60.00	347.39	2.88	-57.12
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004984796	0	38	0.0	-41.46	294.00	0.93	-40.53
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004984797	0	39	0.0	-49.81	311.56	1.53	-48.28
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984798	1	44	0.0	-44.23	337.94	1.42	-42.81
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004984800	1	43	0.0	-50.82	332.88	-2.35	-53.17
CCC(CC)CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004984802	0	41	0.0	-46.19	316.43	-0.29	-46.48
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004984803	0	42	0.0	-67.39	320.61	0.83	-66.56
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004984804	0	37	0.0	-66.73	299.06	1.11	-65.62
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004984805	0	40	0.0	-66.23	314.26	1.99	-64.24
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984806	1	39	0.0	-43.79	308.18	0.41	-43.38
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004984809	0	42	0.0	-57.97	322.96	1.92	-56.05
CCC(CC)CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004984810	0	43	0.0	-70.02	340.31	1.57	-68.45
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004984811	0	39	0.0	-52.37	320.20	0.25	-52.12
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004984812	0	45	0.0	-62.01	343.66	2.55	-59.46
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004984813	1	43	0.0	-48.99	338.54	-0.58	-49.57
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004984814	0	45	0.0	-42.43	332.55	2.74	-39.69
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004984815	0	45	0.0	-61.92	343.55	2.53	-59.39
CCC(CC)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004984816	0	39	0.0	-75.08	326.38	0.54	-74.54
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004984817	0	42	0.0	-40.16	319.83	1.66	-38.50
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004984818	0	42	0.0	-40.37	320.33	1.63	-38.74
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004984819	0	42	0.0	-39.87	325.49	2.18	-37.69
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004984820	0	45	0.0	-42.67	337.35	2.74	-39.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004984821	0	39	0.0	-49.68	318.58	0.19	-49.49
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004984822	0	45	0.0	-39.33	339.31	2.65	-36.68
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004984823	1	44	0.0	-48.62	329.01	1.10	-47.52
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004984824	0	42	0.0	-52.58	323.80	1.94	-50.64
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004984825	0	45	0.0	-45.09	332.67	2.39	-42.70
CCC(CC)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004984826	0	42	0.0	-67.41	331.68	-0.73	-68.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004984827	0	43	0.0	-43.28	332.82	2.80	-40.48
CCC(CC)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004984829	0	43	0.0	-68.75	335.41	1.53	-67.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004984830	0	42	0.0	-67.14	331.76	1.23	-65.91
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004984831	0	45	0.0	-73.31	351.22	1.94	-71.37
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004984832	0	42	0.0	-69.61	324.07	1.00	-68.61
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004984833	0	42	0.0	-54.28	318.92	0.84	-53.44
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004984834	1	41	0.0	-38.20	328.08	0.01	-38.19
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004984835	0	45	0.0	-37.81	343.93	2.93	-34.88
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984836	0	44	0.0	-64.08	339.77	1.51	-62.57
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004984837	0	42	0.0	-64.54	330.26	1.41	-63.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984838	0	41	0.0	-52.87	320.35	1.81	-51.06
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984839	0	45	0.0	-68.13	338.63	1.52	-66.61
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004984841	0	45	0.0	-66.12	343.39	2.42	-63.70
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004984842	0	45	0.0	-41.64	340.31	2.31	-39.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004984843	0	45	0.0	-40.44	340.41	2.38	-38.06
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004984844	0	43	0.0	-49.51	333.08	-0.26	-49.77
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004984845	1	40	0.0	-50.62	315.81	0.96	-49.66
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004984846	0	38	0.0	-67.13	309.82	0.01	-67.12
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004984847	0	47	0.0	-55.12	352.23	2.31	-52.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004984848	1	45	0.0	-45.63	337.91	1.94	-43.69
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004984850	0	45	0.0	-66.46	338.94	1.39	-65.07
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984851	1	45	0.0	-46.40	350.48	-0.10	-46.50
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004984852	0	45	0.0	-41.35	340.29	2.32	-39.03
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004984853	0	43	0.0	-66.76	332.28	-0.68	-67.44
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984854	0	42	0.0	-52.39	333.15	2.37	-50.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004984855	0	45	0.0	-66.08	335.67	2.55	-63.53
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004984856	1	47	0.0	-42.13	344.81	1.86	-40.27
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004984857	0	45	0.0	-68.22	338.63	1.52	-66.70
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004984859	0	41	0.0	-83.56	336.80	0.35	-83.21
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004984861	1	38	0.0	-83.01	313.37	-0.49	-83.50
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004984862	0	42	0.0	-60.84	321.62	0.76	-60.08
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004984864	0	40	0.0	-68.06	319.66	1.12	-66.94
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004984867	0	47	0.0	-41.33	351.18	1.99	-39.34
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004984868	0	43	0.0	-48.39	325.29	1.02	-47.37
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004984869	0	39	0.0	-69.12	317.62	-1.60	-70.72
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004984869	1	39	0.0	-86.12	322.45	-1.51	-87.63
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004984870	0	45	0.0	-37.72	335.97	2.85	-34.87
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004984872	0	44	0.0	-39.81	326.27	1.33	-38.48
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004984873	0	44	0.0	-39.91	326.68	1.31	-38.60
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004984874	0	45	0.0	-37.77	340.07	2.96	-34.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004984875	0	43	0.0	-47.56	331.55	2.09	-45.47
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004984876	0	47	0.0	-42.01	356.11	2.07	-39.94
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004984877	0	45	0.0	-66.18	339.78	2.67	-63.51
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004984879	0	43	0.0	-67.13	333.76	2.47	-64.66
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004984880	0	43	0.0	-43.58	318.98	-0.79	-44.37
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004984881	0	41	0.0	-41.87	317.46	0.79	-41.08
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004984882	0	41	0.0	-41.21	312.53	0.71	-40.50
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004984883	0	42	0.0	-58.97	318.76	0.95	-58.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004984884	0	41	0.0	-74.83	326.42	-1.22	-76.05
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984888	1	41	0.0	-44.70	321.36	0.72	-43.98
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004984889	0	45	0.0	-54.88	338.98	2.26	-52.62
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004984890	0	41	0.0	-68.38	321.45	0.57	-67.81
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004984891	0	42	0.0	-44.26	321.79	1.42	-42.84
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004984892	0	43	0.0	-57.36	326.52	1.18	-56.18
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004984893	0	43	0.0	-68.15	325.56	2.27	-65.88
CCC(CC)CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004984894	0	43	0.0	-69.71	336.29	-0.65	-70.36
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004984895	0	43	0.0	-70.00	329.07	2.65	-67.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004984896	0	42	0.0	-68.05	326.78	0.88	-67.17
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004984897	0	43	0.0	-68.90	332.28	1.70	-67.20
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004984898	0	45	0.0	-54.62	339.68	2.32	-52.30
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004984899	0	45	0.0	-66.75	340.04	1.49	-65.26
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004984900	0	43	0.0	-54.67	325.28	2.20	-52.47
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004984901	0	43	0.0	-55.48	330.42	2.29	-53.19
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004984902	0	42	0.0	-78.75	333.71	1.13	-77.62
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004984903	0	42	0.0	-69.89	334.57	1.16	-68.73
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004984904	0	40	0.0	-76.32	314.29	1.04	-75.28
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004984905	0	40	0.0	-58.55	314.43	1.80	-56.75
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004984907	1	43	0.0	-39.04	326.45	0.71	-38.33
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004984908	0	43	0.0	-41.37	326.78	2.45	-38.92
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004984909	0	42	0.0	-58.36	325.41	1.88	-56.48
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004984910	0	47	0.0	-54.95	353.95	2.03	-52.92
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004984911	1	41	0.0	-44.14	319.20	0.79	-43.35
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004984912	1	41	0.0	-44.21	319.20	0.79	-43.42
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984913	0	41	0.0	-41.89	319.22	1.11	-40.78
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004984914	0	39	0.0	-39.90	304.48	1.75	-38.15
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984915	0	41	0.0	-41.87	319.64	1.14	-40.73
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004984916	0	43	0.0	-74.40	325.61	1.81	-72.59
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004984917	0	42	0.0	-38.06	321.56	2.51	-35.55
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004984918	0	40	0.0	-73.62	315.55	1.20	-72.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004984919	0	42	0.0	-48.67	316.35	3.06	-45.61
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004984920	0	40	0.0	-49.35	309.74	2.01	-47.34
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004984922	0	37	0.0	-49.79	294.79	1.21	-48.58
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004984923	0	40	0.0	-48.03	309.79	1.80	-46.23
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004984924	0	43	0.0	-66.93	327.15	2.75	-64.18
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984925	1	39	0.0	-45.66	314.86	0.86	-44.80
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984926	0	44	0.0	-41.95	340.71	1.89	-40.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004984927	0	36	0.0	-83.52	313.16	0.92	-82.60
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984928	0	44	0.0	-41.94	340.72	1.89	-40.05
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004984929	0	42	0.0	-60.53	327.96	2.53	-58.00
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004984930	0	40	0.0	-40.20	321.25	2.27	-37.93
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004984931	0	39	0.0	-56.59	300.72	1.29	-55.30
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004984932	0	40	0.0	-74.41	309.84	2.37	-72.04
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004984933	0	38	0.0	-68.66	297.29	0.13	-68.53
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004984934	0	44	0.0	-50.72	327.88	0.91	-49.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004984935	0	45	0.0	-41.28	328.52	1.59	-39.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004984936	0	42	0.0	-60.46	321.74	1.65	-58.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004984938	0	43	0.0	-52.70	336.06	0.80	-51.90
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004984939	1	42	0.0	-56.42	344.38	1.60	-54.82
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004984940	0	38	0.0	-61.24	296.05	0.02	-61.22
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004984941	0	37	0.0	-80.97	299.85	0.58	-80.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004984943	0	39	0.0	-45.73	306.28	0.99	-44.74
CCC(CC)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004984944	0	44	0.0	-64.23	327.83	1.82	-62.41
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004984945	0	47	0.0	-63.72	339.96	1.82	-61.90
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004984946	1	39	0.0	-51.12	322.47	0.79	-50.33
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004984947	0	42	0.0	-68.45	320.54	1.14	-67.31
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004984948	0	43	0.0	-51.28	330.12	2.77	-48.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004984949	0	42	0.0	-46.76	319.22	2.84	-43.92
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004984950	0	39	0.0	-60.51	309.89	1.72	-58.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004984951	0	36	0.0	-78.49	304.79	-0.08	-78.57
CCC(CC)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004984953	0	42	0.0	-76.74	350.22	1.68	-75.06
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004984954	0	39	0.0	-70.03	309.56	-0.52	-70.55
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004984955	0	39	0.0	-59.45	310.79	0.74	-58.71
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004984956	0	40	0.0	-84.94	320.52	1.28	-83.66
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004984957	1	43	0.0	-53.84	330.89	1.80	-52.04
CCC(CC)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004984958	0	41	0.0	-82.74	332.41	2.95	-79.79
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004984959	0	47	0.0	-47.17	345.14	1.77	-45.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004984960	0	42	0.0	-57.19	321.19	2.12	-55.07
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004984961	0	39	0.0	-71.68	310.08	0.73	-70.95
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004984962	0	39	0.0	-63.93	308.76	1.53	-62.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004984963	0	40	0.0	-52.48	312.18	-1.15	-53.63
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004984965	0	39	0.0	-39.74	300.74	0.73	-39.01
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984966	0	42	0.0	-68.68	324.22	1.17	-67.51
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004984967	0	42	0.0	-46.22	313.37	1.16	-45.06
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004984968	0	42	0.0	-57.56	317.69	0.95	-56.61
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004984969	0	45	0.0	-47.37	329.62	1.68	-45.69
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004984970	0	42	0.0	-69.96	324.67	1.22	-68.74
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004984971	0	42	0.0	-64.21	324.63	2.24	-61.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004984973	0	41	0.0	-36.56	312.80	2.58	-33.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004984974	0	43	0.0	-37.64	336.29	3.09	-34.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004984975	0	43	0.0	-43.24	328.70	2.09	-41.15
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004984976	0	43	0.0	-48.66	336.81	0.61	-48.05
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004984977	0	40	0.0	-65.08	311.29	0.14	-64.94
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004984978	0	37	0.0	-43.59	293.76	1.70	-41.89
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004984979	0	43	0.0	-72.82	338.03	2.87	-69.95
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004984980	0	41	0.0	-56.80	318.50	0.03	-56.77
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004984981	0	43	0.0	-57.64	318.21	0.76	-56.88
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004984982	0	37	0.0	-46.51	287.58	0.10	-46.41
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004984984	0	39	0.0	-81.72	321.95	0.54	-81.18
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004984985	0	39	0.0	-43.91	310.25	0.42	-43.49
CCC(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004984986	0	42	0.0	-53.53	337.64	3.03	-50.50
CCC(CC)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004984987	0	43	0.0	-59.74	335.63	2.79	-56.95
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004984988	1	35	0.0	-56.14	294.97	-3.65	-59.79
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004984989	0	36	0.0	-58.77	300.39	0.24	-58.53
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004984990	0	43	0.0	-57.96	325.33	2.48	-55.48
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984991	0	43	0.0	-54.59	339.35	2.76	-51.83
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004984992	0	45	0.0	-68.98	330.88	1.67	-67.31
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004984993	0	37	0.0	-41.64	289.21	1.34	-40.30
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004984994	0	42	0.0	-54.05	325.11	2.07	-51.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004984995	0	40	0.0	-73.11	311.93	2.34	-70.77
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004984996	0	40	0.0	-59.69	304.11	1.58	-58.11
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004984997	0	40	0.0	-48.61	310.52	2.32	-46.29
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004984998	0	39	0.0	-66.51	303.21	1.52	-64.99
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004985001	0	39	0.0	-88.12	321.55	1.84	-86.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004985002	0	39	0.0	-61.94	303.49	1.52	-60.42
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004985004	1	38	0.0	-45.19	295.36	0.12	-45.07
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004985005	1	41	0.0	-44.12	318.78	0.76	-43.36
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004985006	0	38	0.0	-72.20	305.54	0.33	-71.87
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004985009	0	44	0.0	-42.18	335.89	2.83	-39.35
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004985011	0	44	0.0	-76.90	348.53	1.89	-75.01
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004985013	1	39	0.0	-52.79	304.44	0.60	-52.19
CCC(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004985014	0	42	0.0	-40.67	336.30	2.62	-38.05
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004985015	0	39	0.0	-77.57	321.55	1.83	-75.74
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004985016	0	41	0.0	-74.39	327.03	1.11	-73.28
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004985021	0	42	0.0	-64.20	320.86	2.21	-61.99
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004985022	0	37	0.0	-42.65	294.35	1.57	-41.08
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004985024	1	39	0.0	-50.27	305.10	1.05	-49.22
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985025	1	41	0.0	-48.86	317.49	0.89	-47.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004985026	0	43	0.0	-66.40	330.46	2.87	-63.53
CCC(CC)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004985027	0	36	0.0	-66.35	299.93	-3.41	-69.76
CCC(CC)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004985028	0	41	0.0	-63.74	316.61	-0.63	-64.37
CCC(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004985029	0	39	0.0	-41.47	315.66	2.45	-39.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004985030	0	42	0.0	-60.22	317.72	0.99	-59.23
CCC(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004985031	0	39	0.0	-52.47	315.53	2.16	-50.31
CCC(CC)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004985033	0	38	0.0	-39.69	301.58	1.43	-38.26
CCC(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004985034	0	41	0.0	-52.50	322.71	1.98	-50.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004985035	0	43	0.0	-51.63	320.17	0.92	-50.71
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004985036	0	39	0.0	-40.75	303.65	1.69	-39.06
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004985037	1	39	0.0	-47.80	324.87	0.73	-47.07
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004985038	1	38	0.0	-45.11	295.76	0.14	-44.97
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004985040	0	39	0.0	-40.69	303.66	1.69	-39.00
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004985041	1	39	0.0	-47.83	324.86	0.73	-47.10
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004985042	1	38	0.0	-43.05	293.32	0.60	-42.45
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004985043	1	41	0.0	-44.89	314.68	1.10	-43.79
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004985044	0	37	0.0	-71.29	297.65	1.58	-69.71
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004985045	0	39	0.0	-39.42	304.73	1.82	-37.60
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004985046	0	45	0.0	-69.32	343.13	2.92	-66.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004985047	0	37	0.0	-65.04	295.69	0.23	-64.81
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004985049	0	45	0.0	-72.05	343.30	2.96	-69.09
CCC(CC)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004985050	0	43	0.0	-71.15	337.84	1.88	-69.27
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985051	1	38	0.0	-44.96	301.63	0.27	-44.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004985052	1	34	0.0	-42.64	284.81	0.76	-41.88
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004985053	1	39	0.0	-47.07	314.23	-1.41	-48.48
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985054	1	41	0.0	-44.78	323.12	1.05	-43.73
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004985056	0	42	0.0	-50.58	320.80	2.19	-48.39
CCC(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004985057	0	42	0.0	-60.39	337.58	2.26	-58.13
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004985058	0	42	0.0	-54.38	316.92	1.86	-52.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004985059	0	42	0.0	-43.96	316.90	2.10	-41.86
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004985060	0	39	0.0	-56.17	303.74	1.23	-54.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004985061	0	42	0.0	-51.22	313.78	2.94	-48.28
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004985063	0	42	0.0	-78.18	324.23	1.18	-77.00
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004985064	0	42	0.0	-60.10	317.71	0.99	-59.11
CCC(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004985065	0	41	0.0	-41.58	314.37	0.86	-40.72
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004985068	0	39	0.0	-47.71	303.21	1.69	-46.02
CCC(CC)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004985069	0	40	0.0	-40.24	312.66	0.12	-40.12
CCC(CC)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004985072	0	36	0.0	-62.88	296.34	-0.90	-63.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004985073	1	35	0.0	-82.12	307.37	-1.31	-83.43
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004985074	0	41	0.0	-63.67	318.49	0.74	-62.93
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004985076	0	38	0.0	-65.47	301.58	0.25	-65.22
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004985078	0	42	0.0	-43.32	342.45	1.58	-41.74
C=CCC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CCC[NH2+]1	REAL250004985079	0	43	0.0	-45.49	333.46	3.31	-42.18
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004985081	0	42	0.0	-39.18	315.32	2.30	-36.88
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004985082	0	38	0.0	-59.83	294.60	-0.17	-60.00
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004985084	0	36	0.0	-81.48	304.06	-0.10	-81.58
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004985085	0	40	0.0	-45.37	308.25	1.81	-43.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004985086	0	36	0.0	-55.36	290.48	0.76	-54.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004985087	0	41	0.0	-61.83	316.17	-0.94	-62.77
CCC(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004985088	0	43	0.0	-42.52	340.48	1.26	-41.26
CCC(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004985089	0	39	0.0	-40.76	305.45	1.32	-39.44
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004985094	0	40	0.0	-59.86	315.58	1.91	-57.95
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004985096	0	41	0.0	-69.31	308.98	0.66	-68.65
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004985097	0	40	0.0	-60.09	317.58	2.09	-58.00
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004985098	0	36	0.0	-63.73	294.97	-1.17	-64.90
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004985099	0	39	0.0	-72.23	312.71	1.61	-70.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004985100	0	43	0.0	-48.30	333.52	3.77	-44.53
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004985101	0	37	0.0	-70.38	311.89	-0.96	-71.34
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004985105	0	47	0.0	-39.42	350.31	3.23	-36.19
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004985106	0	43	0.0	-62.18	335.40	0.48	-61.70
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985107	1	44	0.0	-44.03	337.41	1.43	-42.60
CCC(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004985108	0	41	0.0	-40.95	323.27	2.33	-38.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004985109	0	39	0.0	-48.54	303.99	1.53	-47.01
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985110	0	38	0.0	-40.30	300.87	1.39	-38.91
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985111	0	41	0.0	-39.92	322.38	2.16	-37.76
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004985112	0	39	0.0	-38.32	311.28	2.14	-36.18
CCC(CC)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004985114	0	40	0.0	-70.00	315.15	0.79	-69.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004985115	0	42	0.0	-57.56	319.97	2.10	-55.46
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004985116	0	38	0.0	-85.68	321.10	-1.77	-87.45
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004985117	0	39	0.0	-65.11	304.63	1.51	-63.60
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004985118	0	37	0.0	-65.00	295.69	0.23	-64.77
CCC(CC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004985120	0	39	0.0	-42.72	303.47	0.66	-42.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004985121	0	40	0.0	-45.28	309.69	-0.01	-45.29
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004985123	1	39	0.0	-44.67	311.99	1.08	-43.59
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004985124	0	42	0.0	-66.49	327.06	2.28	-64.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004985125	0	40	0.0	-82.73	324.21	3.09	-79.64
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985127	1	42	0.0	-44.61	335.94	1.61	-43.00
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004985128	0	37	0.0	-65.01	295.27	0.21	-64.80
CCC(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004985129	0	44	0.0	-40.30	327.78	1.33	-38.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004985130	0	42	0.0	-55.91	317.26	2.00	-53.91
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004985131	1	39	0.0	-44.87	305.70	1.38	-43.49
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004985132	0	38	0.0	-56.65	301.25	1.27	-55.38
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004985134	0	38	0.0	-41.67	298.70	1.27	-40.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004985136	0	42	0.0	-49.42	315.96	2.28	-47.14
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004985137	0	38	0.0	-62.64	296.22	0.04	-62.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004985139	0	39	0.0	-43.27	313.05	1.87	-41.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004985140	0	42	0.0	-69.67	314.43	2.27	-67.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004985141	0	42	0.0	-41.03	324.92	2.33	-38.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004985142	0	42	0.0	-55.32	314.65	2.07	-53.25
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004985143	0	38	0.0	-69.20	316.46	-0.04	-69.24
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004985144	0	41	0.0	-67.17	327.26	2.19	-64.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004985145	0	42	0.0	-86.93	339.23	2.57	-84.36
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004985149	1	44	0.0	-45.00	341.10	1.57	-43.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004985150	0	42	0.0	-56.89	319.78	1.09	-55.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004985151	0	43	0.0	-61.78	319.49	2.32	-59.46
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004985152	0	44	0.0	-40.27	328.21	1.36	-38.91
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004985153	0	45	0.0	-39.12	345.26	2.86	-36.26
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004985154	1	34	0.0	-40.80	286.06	0.76	-40.04
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004985155	0	39	0.0	-43.77	300.54	1.60	-42.17
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004985157	1	42	0.0	-52.94	324.26	1.28	-51.66
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004985158	1	45	0.0	-51.47	332.68	1.89	-49.58
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004985160	1	40	0.0	-45.41	315.28	-1.05	-46.46
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004985161	0	44	0.0	-41.50	332.38	1.49	-40.01
CCC(CC)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004985162	0	45	0.0	-58.74	343.36	3.20	-55.54
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004985163	0	42	0.0	-90.73	342.63	2.60	-88.13
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004985164	1	41	0.0	-54.63	335.59	0.31	-54.32
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004985166	0	45	0.0	-64.44	343.42	2.05	-62.39
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004985167	0	37	0.0	-39.95	291.78	-1.87	-41.82
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004985168	1	38	0.0	-43.41	291.35	0.11	-43.30
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004985169	0	39	0.0	-40.63	312.17	-1.33	-41.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004985170	0	40	0.0	-60.08	311.99	2.23	-57.85
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004985171	0	41	0.0	-43.80	331.30	0.42	-43.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004985172	1	42	0.0	-53.59	318.60	1.12	-52.47
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004985174	0	42	0.0	-60.07	319.57	1.69	-58.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004985175	0	38	0.0	-43.56	312.37	-1.55	-45.11
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004985176	0	45	0.0	-62.19	328.22	2.22	-59.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004985177	0	38	0.0	-76.59	316.15	0.00	-76.59
CCC(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004985179	0	43	0.0	-51.10	330.04	-0.64	-51.74
CCC(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004985180	0	45	0.0	-58.77	343.79	3.22	-55.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004985181	1	45	0.0	-52.70	341.76	1.66	-51.04
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004985182	0	41	0.0	-75.27	327.51	-0.73	-76.00
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004985183	1	40	0.0	-56.33	319.69	-0.97	-57.30
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004985184	0	45	0.0	-58.90	331.01	1.62	-57.28
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004985185	0	45	0.0	-53.70	341.60	2.16	-51.54
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004985186	0	39	0.0	-55.95	316.85	1.56	-54.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004985187	0	40	0.0	-64.03	309.02	-0.42	-64.45
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004985189	0	38	0.0	-68.21	300.79	0.02	-68.19
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004985190	0	43	0.0	-60.57	328.90	2.35	-58.22
CCC(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004985191	0	42	0.0	-60.14	327.62	2.43	-57.71
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985192	1	41	0.0	-44.86	323.55	1.08	-43.78
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004985195	0	43	0.0	-69.87	332.22	-0.63	-70.50
CCC(CC)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004985196	0	45	0.0	-57.94	342.18	2.69	-55.25
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004985197	0	43	0.0	-51.28	333.71	1.41	-49.87
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004985198	1	40	0.0	-51.46	313.14	-2.81	-54.27
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004985199	0	45	0.0	-39.31	338.37	2.82	-36.49
CCC(CC)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004985201	0	38	0.0	-47.01	302.04	-0.63	-47.64
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004985202	0	39	0.0	-69.33	305.98	0.54	-68.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004985204	0	37	0.0	-66.69	294.52	1.54	-65.15
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004985206	0	43	0.0	-82.40	326.18	1.50	-80.90
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004985208	0	39	0.0	-61.94	303.06	1.50	-60.44
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004985209	0	36	0.0	-45.71	306.53	0.79	-44.92
CCC(CC)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004985210	0	40	0.0	-70.16	321.10	1.17	-68.99
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004985211	0	43	0.0	-60.96	334.72	2.80	-58.16
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004985212	0	43	0.0	-44.05	319.86	2.46	-41.59
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004985213	0	43	0.0	-70.24	334.52	1.32	-68.92
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004985214	0	36	0.0	-52.30	300.88	-0.18	-52.48
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004985215	0	43	0.0	-40.51	327.46	2.72	-37.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004985216	0	42	0.0	-62.29	324.34	2.12	-60.17
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004985217	0	45	0.0	-74.54	334.89	1.65	-72.89
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004985218	0	43	0.0	-38.59	336.89	3.04	-35.55
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004985220	1	39	0.0	-51.28	316.04	1.07	-50.21
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004985221	1	40	0.0	-49.61	318.78	-1.02	-50.63
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004985222	1	43	0.0	-46.62	333.12	-0.25	-46.87
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004985223	0	42	0.0	-42.82	313.78	2.26	-40.56
CCC(CC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004985224	0	40	0.0	-39.84	317.87	1.04	-38.80
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004985225	0	42	0.0	-62.26	324.36	2.12	-60.14
CCC(CC)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004985226	0	36	0.0	-75.30	306.64	0.09	-75.21
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004985227	0	39	0.0	-40.94	309.64	1.11	-39.83
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004985228	0	39	0.0	-40.89	309.63	1.11	-39.78
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004985229	0	39	0.0	-40.58	311.67	1.93	-38.65
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(CC)CC)C[NH2+]C1	REAL250004985230	0	40	0.0	-59.79	318.27	1.47	-58.32
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004985231	0	45	0.0	-61.16	339.21	2.50	-58.66
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004985232	0	42	0.0	-42.53	318.43	2.34	-40.19
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004985233	0	36	0.0	-49.51	299.26	-0.25	-49.76
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004985234	0	42	0.0	-39.86	324.50	2.28	-37.58
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004985235	0	38	0.0	-52.50	316.75	-0.28	-52.78
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004985236	1	41	0.0	-49.08	310.09	0.69	-48.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004985237	0	43	0.0	-41.22	332.61	2.69	-38.53
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004985238	0	39	0.0	-53.38	308.98	1.57	-51.81
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004985239	0	42	0.0	-45.18	317.39	2.07	-43.11
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004985240	1	39	0.0	-50.28	317.29	0.86	-49.42
CCC(CC)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004985241	0	39	0.0	-68.20	317.27	-1.09	-69.29
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004985242	0	40	0.0	-43.37	313.50	2.36	-41.01
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004985243	0	45	0.0	-82.64	342.50	1.94	-80.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004985244	1	45	0.0	-49.56	319.20	1.84	-47.72
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004985245	0	43	0.0	-45.23	319.12	2.59	-42.64
CCC(CC)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004985247	0	40	0.0	-69.20	320.88	1.11	-68.09
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004985248	0	39	0.0	-67.90	312.55	0.73	-67.17
CCC(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004985249	0	42	0.0	-73.47	331.40	1.49	-71.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004985250	0	39	0.0	-70.31	309.23	0.64	-69.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004985251	0	39	0.0	-55.74	303.48	0.56	-55.18
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004985252	1	38	0.0	-38.59	313.27	-0.35	-38.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004985253	0	43	0.0	-63.21	339.58	2.06	-61.15
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004985254	0	42	0.0	-37.88	324.62	2.50	-35.38
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004985255	0	43	0.0	-44.56	320.22	2.17	-42.39
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004985256	0	43	0.0	-70.75	317.60	3.70	-67.05
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004985258	0	43	0.0	-63.52	328.47	2.38	-61.14
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985259	0	41	0.0	-64.34	320.04	1.06	-63.28
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004985260	0	39	0.0	-64.75	310.51	0.96	-63.79
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985261	0	38	0.0	-53.41	305.96	1.47	-51.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004985262	1	43	0.0	-51.24	327.17	1.74	-49.50
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004985263	0	42	0.0	-78.10	343.51	2.40	-75.70
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004985264	0	42	0.0	-68.68	324.22	1.17	-67.51
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004985266	0	42	0.0	-66.20	323.64	1.96	-64.24
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004985267	0	42	0.0	-42.04	325.51	1.96	-40.08
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004985268	0	42	0.0	-41.01	325.61	2.04	-38.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004985269	0	40	0.0	-50.21	313.35	-0.72	-50.93
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004985270	1	37	0.0	-51.05	296.50	0.54	-50.51
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004985271	0	35	0.0	-67.19	290.51	-0.42	-67.61
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004985272	0	44	0.0	-66.16	327.81	2.34	-63.82
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004985273	0	45	0.0	-58.45	335.32	2.77	-55.68
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004985274	1	42	0.0	-46.11	323.52	1.59	-44.52
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004985275	1	45	0.0	-45.65	348.30	1.94	-43.71
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004985277	0	42	0.0	-48.68	321.71	1.94	-46.74
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004985279	0	43	0.0	-44.26	328.26	2.52	-41.74
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004985280	0	42	0.0	-66.92	324.15	1.04	-65.88
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004985281	1	45	0.0	-47.09	356.33	0.29	-46.80
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985282	1	42	0.0	-47.02	336.08	-0.45	-47.47
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004985283	0	42	0.0	-42.02	325.50	1.95	-40.07
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004985284	0	40	0.0	-69.54	317.93	-1.07	-70.61
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985285	0	39	0.0	-52.99	318.76	2.03	-50.96
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004985286	0	42	0.0	-66.74	321.26	2.21	-64.53
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004985287	1	44	0.0	-42.09	331.95	1.46	-40.63
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004985289	0	39	0.0	-43.16	315.53	1.85	-41.31
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004985290	0	42	0.0	-68.69	324.23	1.18	-67.51
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004985291	0	43	0.0	-79.07	335.51	-0.53	-79.60
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004985293	0	42	0.0	-63.20	324.98	2.24	-60.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004985294	0	45	0.0	-77.99	333.96	1.62	-76.37
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004985296	0	38	0.0	-83.34	317.48	-0.08	-83.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004985297	1	35	0.0	-83.62	298.98	-0.84	-84.46
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004985298	0	39	0.0	-59.92	305.06	0.47	-59.45
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004985299	0	45	0.0	-54.91	339.73	1.98	-52.93
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004985300	0	43	0.0	-52.61	321.40	3.62	-48.99
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004985301	0	43	0.0	-71.55	330.22	0.66	-70.89
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004985302	0	43	0.0	-42.98	316.56	1.82	-41.16
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004985303	0	43	0.0	-43.01	330.68	3.48	-39.53
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004985305	0	37	0.0	-68.46	300.73	0.65	-67.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004985306	1	40	0.0	-54.98	318.99	1.42	-53.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004985308	0	43	0.0	-48.26	329.36	0.44	-47.82
CCC(CC)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004985309	0	43	0.0	-73.15	336.60	-0.38	-73.53
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004985310	0	44	0.0	-43.22	336.25	1.45	-41.77
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004985311	0	40	0.0	-48.63	309.97	0.74	-47.89
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004985312	0	36	0.0	-69.71	302.80	-1.97	-71.68
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004985312	1	36	0.0	-86.14	303.13	-1.94	-88.08
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004985313	0	42	0.0	-38.03	321.58	2.51	-35.52
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004985314	0	43	0.0	-69.53	327.12	2.38	-67.15
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004985316	0	41	0.0	-40.28	311.88	0.99	-39.29
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004985317	0	41	0.0	-41.63	314.37	0.87	-40.76
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004985318	0	42	0.0	-38.02	321.57	2.51	-35.51
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004985319	0	40	0.0	-48.72	316.57	1.70	-47.02
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004985321	0	44	0.0	-43.05	335.86	1.42	-41.63
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004985322	0	42	0.0	-50.60	321.23	2.22	-48.38
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004985324	0	40	0.0	-63.37	315.82	1.94	-61.43
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004985325	0	43	0.0	-56.99	334.49	2.37	-54.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004985326	0	45	0.0	-40.94	322.47	3.45	-37.49
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004985327	0	43	0.0	-44.77	331.57	3.14	-41.63
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004985328	0	40	0.0	-44.24	304.53	-1.15	-45.39
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004985329	0	38	0.0	-41.74	298.14	0.37	-41.37
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004985330	0	38	0.0	-41.72	297.72	0.35	-41.37
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004985331	0	39	0.0	-54.37	305.17	0.50	-53.87
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004985332	0	45	0.0	-68.46	335.95	2.27	-66.19
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004985333	1	43	0.0	-46.16	327.67	2.77	-43.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004985334	1	40	0.0	-50.91	314.45	0.88	-50.03
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004985335	0	38	0.0	-74.84	306.68	-1.65	-76.49
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004985338	0	43	0.0	-64.85	325.92	2.40	-62.45
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004985339	1	35	0.0	-79.34	307.82	-1.07	-80.41
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004985340	0	39	0.0	-70.08	321.02	-0.09	-70.17
CCC(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004985341	0	47	0.0	-54.36	347.80	2.36	-52.00
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985344	1	38	0.0	-44.94	301.62	0.27	-44.67
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004985345	0	42	0.0	-54.84	319.24	1.81	-53.03
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004985346	0	38	0.0	-69.46	305.27	0.08	-69.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004985347	0	38	0.0	-87.07	320.49	-0.07	-87.14
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004985348	0	39	0.0	-47.01	305.15	0.83	-46.18
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004985349	0	41	0.0	-42.12	330.79	0.79	-41.33
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004985350	0	40	0.0	-58.05	311.46	0.82	-57.23
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004985351	0	40	0.0	-72.17	310.67	1.91	-70.26
CCC(CC)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004985352	0	40	0.0	-69.74	316.97	-1.07	-70.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004985353	0	43	0.0	-59.83	329.31	-0.50	-60.33
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004985354	0	43	0.0	-60.73	325.43	1.79	-58.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004985355	0	40	0.0	-70.00	309.76	2.22	-67.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004985356	0	43	0.0	-56.78	326.74	2.45	-54.33
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004985357	0	39	0.0	-68.01	307.04	0.43	-67.58
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004985358	0	40	0.0	-69.47	317.85	1.34	-68.13
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004985359	0	41	0.0	-55.18	315.38	-0.13	-55.31
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004985360	0	43	0.0	-65.50	330.28	1.51	-63.99
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004985361	1	37	0.0	-70.99	307.49	1.14	-69.85
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004985362	0	43	0.0	-68.38	332.47	1.78	-66.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004985363	0	42	0.0	-54.61	320.90	1.81	-52.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004985364	0	43	0.0	-60.55	332.13	1.43	-59.12
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004985365	0	42	0.0	-67.78	325.25	1.11	-66.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004985366	0	40	0.0	-57.00	306.17	2.31	-54.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004985367	0	43	0.0	-71.74	319.93	2.59	-69.15
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004985368	0	40	0.0	-55.78	314.40	2.05	-53.73
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004985369	0	45	0.0	-55.39	341.91	2.47	-52.92
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004985370	0	39	0.0	-79.12	314.35	0.69	-78.43
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004985371	0	39	0.0	-69.98	315.24	0.72	-69.26
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004985372	0	37	0.0	-77.29	299.48	0.68	-76.61
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004985373	0	43	0.0	-52.37	325.59	1.61	-50.76
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004985374	1	43	0.0	-44.95	325.89	0.09	-44.86
CCC(CC)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004985375	0	37	0.0	-58.47	295.12	1.38	-57.09
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004985377	1	40	0.0	-40.03	312.96	0.14	-39.89
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004985378	0	40	0.0	-41.28	306.94	2.00	-39.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004985379	0	43	0.0	-43.37	336.35	0.70	-42.67
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(CC)CC)C1	REAL250004985380	0	43	0.0	-41.52	339.75	0.85	-40.67
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004985381	1	43	0.0	-48.59	327.29	2.23	-46.36
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004985382	0	39	0.0	-82.24	326.10	-0.27	-82.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004985383	0	39	0.0	-58.71	306.10	1.46	-57.25
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004985384	1	44	0.0	-43.56	341.66	1.38	-42.18
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004985385	1	44	0.0	-45.13	340.43	1.63	-43.50
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC	REAL250004985386	0	44	0.0	-41.27	341.83	1.72	-39.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004985387	0	42	0.0	-39.14	327.11	2.36	-36.78
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC	REAL250004985388	0	44	0.0	-41.07	341.83	1.72	-39.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004985389	0	45	0.0	-37.19	343.76	3.09	-34.10
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004985390	0	43	0.0	-72.22	338.18	1.82	-70.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004985391	0	45	0.0	-48.21	340.74	2.94	-45.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004985392	0	43	0.0	-48.02	331.93	2.60	-45.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004985394	0	40	0.0	-48.53	317.40	1.81	-46.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004985395	0	43	0.0	-46.78	332.40	2.40	-44.38
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985396	1	42	0.0	-44.90	337.05	1.44	-43.46
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985397	0	47	0.0	-41.25	363.33	2.50	-38.75
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985398	0	47	0.0	-41.10	363.32	2.50	-38.60
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004985399	0	45	0.0	-59.32	350.15	3.11	-56.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004985400	0	42	0.0	-55.88	323.05	1.89	-53.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004985401	0	43	0.0	-72.99	332.03	2.96	-70.03
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004985402	0	41	0.0	-67.41	319.90	0.73	-66.68
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004985403	0	47	0.0	-49.39	350.09	1.51	-47.88
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004985404	0	45	0.0	-59.44	344.02	2.25	-57.19
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004985405	0	39	0.0	-47.61	314.35	0.60	-47.01
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004985406	0	41	0.0	-60.30	318.24	0.61	-59.69
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004985407	0	40	0.0	-79.29	322.03	1.16	-78.13
CCCC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004985408	0	42	0.0	-44.79	328.89	1.60	-43.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004985409	0	47	0.0	-51.79	350.23	2.28	-49.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004985410	1	42	0.0	-50.40	345.10	1.39	-49.01
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004985411	0	45	0.0	-67.44	342.72	1.72	-65.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004985412	0	45	0.0	-45.71	341.41	3.42	-42.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004985413	0	42	0.0	-59.40	332.07	2.30	-57.10
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004985414	0	39	0.0	-77.26	326.98	0.51	-76.75
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004985416	0	42	0.0	-68.90	332.41	0.05	-68.85
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004985417	0	42	0.0	-58.21	333.00	1.32	-56.89
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004985418	0	43	0.0	-83.39	343.14	1.89	-81.50
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004985419	0	45	0.0	-56.02	347.03	2.79	-53.23
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004985420	0	42	0.0	-70.91	331.22	1.25	-69.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004985421	0	42	0.0	-62.67	330.93	2.12	-60.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004985422	0	43	0.0	-51.03	334.65	-0.68	-51.71
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004985424	0	42	0.0	-38.71	322.88	1.33	-37.38
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004985425	0	45	0.0	-67.79	346.42	1.76	-66.03
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004985426	0	45	0.0	-45.45	335.56	1.75	-43.70
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004985427	0	45	0.0	-56.76	339.90	1.55	-55.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004985428	0	45	0.0	-68.81	347.28	1.83	-66.98
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004985429	0	45	0.0	-63.22	346.79	2.83	-60.39
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004985430	0	39	0.0	-56.39	311.11	0.71	-55.68
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004985431	0	43	0.0	-63.68	333.68	0.73	-62.95
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004985432	0	40	0.0	-43.47	312.89	1.93	-41.54
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004985433	0	40	0.0	-46.43	313.99	0.47	-45.96
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004985435	0	45	0.0	-52.53	359.83	3.61	-48.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004985436	1	38	0.0	-55.60	317.57	-3.05	-58.65
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004985437	0	39	0.0	-58.00	322.58	0.82	-57.18
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004985438	0	40	0.0	-42.34	311.82	2.07	-40.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004985439	0	45	0.0	-53.23	347.30	2.66	-50.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004985440	0	43	0.0	-35.36	322.91	3.36	-32.00
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004985441	0	43	0.0	-58.62	325.85	2.23	-56.39
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004985442	0	43	0.0	-47.39	332.69	2.91	-44.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004985443	0	39	0.0	-40.82	307.59	1.55	-39.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004985444	0	42	0.0	-65.45	325.82	2.13	-63.32
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004985447	0	38	0.0	-65.51	306.22	0.12	-65.39
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004985448	0	42	0.0	-86.80	343.73	2.42	-84.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004985449	0	42	0.0	-60.62	325.68	2.09	-58.53
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004985450	1	41	0.0	-44.18	317.95	0.72	-43.46
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004985451	1	44	0.0	-44.97	340.43	1.63	-43.34
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004985452	0	41	0.0	-71.05	327.72	0.91	-70.14
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004985454	1	38	0.0	-43.69	302.74	0.11	-43.58
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004985456	0	47	0.0	-43.30	354.92	3.22	-40.08
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004985458	0	47	0.0	-75.52	370.72	2.47	-73.05
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004985460	1	42	0.0	-51.59	326.63	1.19	-50.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004985461	0	42	0.0	-76.61	343.74	2.41	-74.20
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004985462	0	44	0.0	-73.09	349.22	1.69	-71.40
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004985467	0	45	0.0	-63.18	343.47	2.82	-60.36
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004985468	0	38	0.0	-54.87	306.47	1.20	-53.67
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004985469	0	40	0.0	-41.89	316.96	2.17	-39.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004985470	1	42	0.0	-48.14	328.72	1.67	-46.47
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004985471	0	38	0.0	-41.87	301.88	0.15	-41.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250004985472	1	44	0.0	-47.66	339.68	1.48	-46.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004985473	0	39	0.0	-54.17	306.97	1.33	-52.84
CCCC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004985474	0	39	0.0	-65.41	322.14	-2.81	-68.22
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004985475	0	44	0.0	-62.68	339.22	-0.03	-62.71
CCCC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004985476	0	42	0.0	-40.70	338.27	3.05	-37.65
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004985477	0	45	0.0	-59.22	339.91	1.58	-57.64
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004985478	0	42	0.0	-51.48	338.14	2.77	-48.71
CCCC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004985480	0	41	0.0	-38.95	323.76	2.01	-36.94
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004985481	0	44	0.0	-51.58	345.32	2.58	-49.00
CCCC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004985482	0	39	0.0	-38.87	316.58	2.21	-36.66
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004985483	0	42	0.0	-39.87	326.27	2.30	-37.57
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004985484	1	42	0.0	-47.20	347.47	1.34	-45.86
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004985485	0	38	0.0	-41.21	301.80	1.18	-40.03
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004985486	1	41	0.0	-44.20	317.95	0.72	-43.48
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004985487	0	39	0.0	-41.06	306.90	1.54	-39.52
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004985489	0	42	0.0	-39.49	325.79	2.39	-37.10
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004985490	1	42	0.0	-47.19	347.47	1.34	-45.85
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004985491	1	41	0.0	-43.77	318.85	1.05	-42.72
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004985492	1	44	0.0	-43.90	336.87	1.69	-42.21
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004985493	0	40	0.0	-69.92	319.83	2.16	-67.76
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004985494	0	42	0.0	-38.72	327.34	2.43	-36.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004985495	0	40	0.0	-63.66	317.88	0.82	-62.84
CCCC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC	REAL250004985496	0	38	0.0	-40.82	306.59	1.50	-39.32
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004985497	0	39	0.0	-65.46	311.04	0.54	-64.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCC	REAL250004985498	1	41	0.0	-44.15	324.24	0.88	-43.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004985499	1	37	0.0	-40.13	308.68	1.36	-38.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004985500	1	42	0.0	-46.37	336.41	-0.83	-47.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004985501	0	38	0.0	-41.21	301.80	1.17	-40.04
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985502	1	44	0.0	-44.09	345.73	1.66	-42.43
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004985504	0	45	0.0	-49.75	343.41	2.80	-46.95
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004985505	0	38	0.0	-60.59	302.12	0.01	-60.58
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004985506	0	45	0.0	-53.50	339.53	2.48	-51.02
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004985507	0	45	0.0	-43.35	339.51	2.72	-40.63
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004985508	0	42	0.0	-55.24	326.35	1.84	-53.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004985509	0	45	0.0	-49.73	340.94	3.12	-46.61
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004985510	0	38	0.0	-42.05	301.88	0.15	-41.90
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004985511	0	38	0.0	-41.89	301.88	0.15	-41.74
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004985512	0	45	0.0	-76.98	346.42	1.78	-75.20
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004985513	0	45	0.0	-59.41	339.89	1.58	-57.83
CCCC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004985514	0	44	0.0	-40.83	336.98	1.45	-39.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004985516	1	39	0.0	-50.54	308.46	0.65	-49.89
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004985518	0	42	0.0	-46.55	325.82	2.29	-44.26
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004985519	0	43	0.0	-39.58	334.85	0.70	-38.88
CCCC(C)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004985522	0	39	0.0	-61.81	318.53	-0.32	-62.13
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004985523	0	44	0.0	-62.44	340.68	1.32	-61.12
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004985524	0	41	0.0	-64.29	324.20	0.85	-63.44
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004985525	0	45	0.0	-38.20	337.72	2.79	-35.41
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004985526	0	41	0.0	-39.90	317.08	0.71	-39.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004985527	0	39	0.0	-80.04	326.67	0.52	-79.52
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004985528	0	43	0.0	-44.33	330.86	2.42	-41.91
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004985529	0	39	0.0	-56.19	313.74	1.38	-54.81
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004985530	0	44	0.0	-60.76	338.78	-0.33	-61.09
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004985531	1	38	0.0	-43.70	302.74	0.11	-43.59
CCCC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004985532	0	42	0.0	-39.89	327.63	1.90	-37.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004985534	0	43	0.0	-59.02	337.77	2.49	-56.53
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004985536	0	44	0.0	-68.17	331.17	1.25	-66.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004985537	0	43	0.0	-58.76	339.78	2.69	-56.07
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004985538	0	39	0.0	-54.20	309.48	1.05	-53.15
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004985539	0	39	0.0	-62.44	317.15	-0.58	-63.02
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985540	0	37	0.0	-42.80	312.34	1.99	-40.81
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004985544	0	46	0.0	-60.81	357.61	1.08	-59.73
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004985545	1	47	0.0	-43.39	359.62	2.03	-41.36
CCCC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004985546	0	44	0.0	-40.18	345.88	2.93	-37.25
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004985547	0	42	0.0	-48.15	324.35	2.38	-45.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250004985548	0	41	0.0	-39.54	323.47	2.01	-37.53
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985549	0	44	0.0	-39.21	344.97	2.77	-36.44
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004985550	0	42	0.0	-37.55	333.46	2.73	-34.82
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004985551	0	43	0.0	-68.86	337.76	1.38	-67.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004985552	0	45	0.0	-56.59	342.17	2.68	-53.91
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004985553	0	42	0.0	-63.91	327.24	2.12	-61.79
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004985554	0	40	0.0	-63.83	317.87	0.82	-63.01
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004985556	0	42	0.0	-42.86	325.47	1.20	-41.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004985557	0	43	0.0	-44.91	331.88	0.57	-44.34
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004985558	1	42	0.0	-43.87	334.18	1.66	-42.21
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004985559	0	45	0.0	-65.43	349.67	2.89	-62.54
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985561	1	45	0.0	-43.89	358.55	2.22	-41.67
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004985562	0	40	0.0	-63.82	317.88	0.82	-63.00
CCCC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004985563	0	47	0.0	-39.66	350.38	1.95	-37.71
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004985564	0	45	0.0	-54.40	339.45	2.58	-51.82
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004985565	1	42	0.0	-44.67	330.64	1.46	-43.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004985566	0	41	0.0	-55.69	323.86	1.89	-53.80
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004985568	0	41	0.0	-40.14	319.04	1.92	-38.22
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004985569	0	39	0.0	-64.17	310.47	0.50	-63.67
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004985570	0	45	0.0	-48.26	338.57	2.89	-45.37
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004985571	0	41	0.0	-61.72	318.41	0.63	-61.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004985573	0	42	0.0	-42.92	335.24	2.45	-40.47
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004985574	0	45	0.0	-69.64	337.12	2.58	-67.06
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004985575	0	45	0.0	-40.26	347.12	2.91	-37.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004985576	0	45	0.0	-54.44	336.82	2.65	-51.79
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004985577	0	41	0.0	-68.29	339.07	0.58	-67.71
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004985578	0	44	0.0	-65.93	349.47	2.79	-63.14
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004985581	1	47	0.0	-44.20	363.30	2.17	-42.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004985582	0	45	0.0	-55.29	342.51	1.62	-53.67
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004985583	0	47	0.0	-39.45	350.39	1.95	-37.50
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004985584	1	37	0.0	-40.19	308.68	1.36	-38.83
CCCC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004985585	0	42	0.0	-43.15	322.73	2.17	-40.98
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004985587	1	45	0.0	-51.41	346.49	1.85	-49.56
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004985588	1	43	0.0	-44.59	337.46	-0.48	-45.07
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004985589	0	47	0.0	-40.75	355.00	2.10	-38.65
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004985591	0	40	0.0	-38.93	313.98	-1.28	-40.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004985592	1	41	0.0	-42.93	313.94	0.74	-42.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004985593	0	42	0.0	-39.84	334.78	-0.73	-40.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004985594	0	43	0.0	-58.55	334.56	2.86	-55.69
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004985595	1	39	0.0	-44.04	313.43	1.00	-43.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004985596	1	45	0.0	-52.53	340.80	1.78	-50.75
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004985597	0	45	0.0	-59.00	342.18	2.30	-56.70
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004985598	0	41	0.0	-75.70	338.75	0.60	-75.10
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004985599	1	43	0.0	-55.07	341.87	-0.38	-55.45
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004985600	0	43	0.0	-75.24	338.51	0.48	-74.76
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004985601	0	41	0.0	-67.22	323.40	0.63	-66.59
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004985602	0	45	0.0	-58.99	350.23	3.04	-55.95
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004985603	0	38	0.0	-41.20	301.80	1.17	-40.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004985604	0	39	0.0	-48.84	314.71	1.66	-47.18
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985605	1	44	0.0	-44.11	345.73	1.66	-42.45
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004985607	1	43	0.0	-50.50	337.53	-2.14	-52.64
CCCC(C)CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004985609	0	41	0.0	-45.96	324.22	-0.05	-46.01
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004985610	0	42	0.0	-66.58	327.47	1.12	-65.46
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004985611	0	37	0.0	-65.78	301.93	1.26	-64.52
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004985612	0	40	0.0	-65.32	317.13	2.15	-63.17
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985613	1	39	0.0	-41.52	317.05	0.63	-40.89
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004985616	0	42	0.0	-57.11	325.83	2.06	-55.05
CCCC(C)CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004985617	0	43	0.0	-68.96	343.28	1.75	-67.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004985618	0	39	0.0	-51.63	323.07	0.41	-51.22
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004985619	0	45	0.0	-60.99	346.53	2.71	-58.28
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004985620	1	43	0.0	-48.48	341.41	-0.41	-48.89
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004985621	0	45	0.0	-42.25	335.96	2.84	-39.41
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004985622	0	45	0.0	-60.93	346.53	2.71	-58.22
CCCC(C)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004985623	0	39	0.0	-74.17	329.26	0.70	-73.47
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004985624	0	42	0.0	-39.84	327.62	1.90	-37.94
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004985625	0	42	0.0	-39.92	328.12	1.88	-38.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004985626	0	42	0.0	-39.99	333.85	2.51	-37.48
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004985627	0	45	0.0	-41.85	340.61	2.92	-38.93
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004985628	0	39	0.0	-48.89	321.44	0.34	-48.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004985629	0	45	0.0	-39.00	347.11	2.89	-36.11
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004985630	1	44	0.0	-47.77	332.12	1.26	-46.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004985631	0	42	0.0	-52.39	331.59	2.18	-50.21
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004985632	0	45	0.0	-44.46	339.59	2.67	-41.79
CCCC(C)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004985633	0	42	0.0	-66.99	339.48	-0.49	-67.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004985634	0	43	0.0	-42.49	335.70	2.96	-39.53
CCCC(C)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004985636	0	43	0.0	-67.99	343.10	1.71	-66.28
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004985637	0	42	0.0	-66.63	335.16	1.33	-65.30
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004985638	0	45	0.0	-72.35	354.08	2.10	-70.25
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004985639	0	42	0.0	-69.28	331.84	1.24	-68.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004985640	0	42	0.0	-53.15	327.05	1.06	-52.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004985641	1	41	0.0	-37.96	335.88	0.26	-37.70
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004985642	0	45	0.0	-37.15	346.80	3.07	-34.08
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004985643	0	44	0.0	-63.11	342.64	1.66	-61.45
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004985644	0	42	0.0	-63.54	333.13	1.57	-61.97
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250004985645	0	41	0.0	-52.49	328.15	2.05	-50.44
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004985646	0	45	0.0	-67.79	346.42	1.76	-66.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004985648	0	45	0.0	-64.97	346.26	2.57	-62.40
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004985649	0	45	0.0	-40.29	348.28	2.63	-37.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004985650	0	45	0.0	-40.15	348.21	2.64	-37.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004985651	0	43	0.0	-48.80	335.96	-0.10	-48.90
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004985652	1	40	0.0	-49.95	318.69	1.12	-48.83
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004985653	0	38	0.0	-66.14	312.69	0.16	-65.98
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004985654	0	47	0.0	-68.32	354.55	2.25	-66.07
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004985655	1	45	0.0	-45.35	345.71	2.18	-43.17
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004985657	0	45	0.0	-65.96	346.71	1.63	-64.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004985658	1	45	0.0	-46.33	358.27	0.14	-46.19
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004985659	0	45	0.0	-41.07	348.09	2.57	-38.50
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004985660	0	43	0.0	-68.40	340.08	-0.48	-68.88
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985661	0	42	0.0	-52.03	340.95	2.61	-49.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004985662	0	45	0.0	-65.66	343.47	2.79	-62.87
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004985663	1	47	0.0	-41.56	352.54	2.08	-39.48
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004985664	0	45	0.0	-67.73	346.42	1.76	-65.97
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004985666	0	41	0.0	-82.36	339.67	0.51	-81.85
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004985668	1	38	0.0	-82.45	321.17	-0.25	-82.70
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004985669	0	42	0.0	-60.23	328.58	1.05	-59.18
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004985671	0	40	0.0	-67.49	323.35	1.25	-66.24
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004985674	0	47	0.0	-41.07	358.98	2.23	-38.84
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004985675	0	43	0.0	-47.50	332.17	1.32	-46.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004985676	0	39	0.0	-68.72	325.41	-1.36	-70.08
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004985676	1	39	0.0	-85.09	325.32	-1.36	-86.45
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004985677	0	45	0.0	-37.38	343.77	3.09	-34.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004985679	0	44	0.0	-39.44	334.07	1.56	-37.88
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004985680	0	44	0.0	-39.69	334.48	1.55	-38.14
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004985681	0	45	0.0	-37.17	343.75	3.09	-34.08
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004985682	0	43	0.0	-47.42	339.35	2.33	-45.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004985683	0	47	0.0	-42.63	358.85	2.09	-40.54
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004985684	0	45	0.0	-49.80	343.42	2.80	-47.00
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004985686	0	43	0.0	-65.90	336.55	2.60	-63.30
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004985687	0	43	0.0	-43.78	326.76	-0.55	-44.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004985688	0	41	0.0	-41.09	320.33	0.95	-40.14
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004985689	0	41	0.0	-40.95	320.33	0.95	-40.00
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004985690	0	42	0.0	-50.27	327.99	1.07	-49.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004985691	0	41	0.0	-73.80	329.29	-1.06	-74.86
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC	REAL250004985695	1	41	0.0	-44.14	324.24	0.88	-43.26
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004985696	0	45	0.0	-53.96	341.84	2.42	-51.54
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004985697	0	41	0.0	-69.02	328.57	0.69	-68.33
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004985698	0	42	0.0	-48.07	328.05	1.56	-46.51
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004985699	0	43	0.0	-56.86	333.72	1.41	-55.45
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004985700	0	43	0.0	-71.31	333.38	2.57	-68.74
CCCC(C)CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004985701	0	43	0.0	-68.60	339.16	-0.49	-69.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004985702	0	43	0.0	-68.98	331.95	2.82	-66.16
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004985703	0	42	0.0	-66.93	329.66	1.04	-65.89
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004985704	0	43	0.0	-68.44	340.08	1.94	-66.50
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004985705	0	45	0.0	-53.76	343.04	2.45	-51.31
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004985706	0	45	0.0	-65.52	347.84	1.67	-63.85
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004985707	0	43	0.0	-54.36	333.07	2.44	-51.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004985708	0	43	0.0	-55.14	337.67	2.51	-52.63
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004985709	0	42	0.0	-77.63	336.54	1.28	-76.35
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004985710	0	42	0.0	-68.85	337.60	1.33	-67.52
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004985711	0	40	0.0	-75.89	322.09	1.28	-74.61
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004985712	0	40	0.0	-57.59	317.30	1.96	-55.63
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004985714	1	43	0.0	-38.87	334.25	0.95	-37.92
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004985715	0	43	0.0	-40.60	329.53	2.61	-37.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004985716	0	42	0.0	-57.57	328.28	2.04	-55.53
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004985717	0	45	0.0	-45.50	349.87	-0.22	-45.72
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004985718	1	39	0.0	-43.01	316.84	-1.61	-44.62
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004985719	1	39	0.0	-44.52	315.88	-1.36	-45.88
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985720	0	39	0.0	-40.70	317.27	-1.26	-41.96
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004985721	0	37	0.0	-38.61	302.56	-0.62	-39.23
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985722	0	39	0.0	-40.71	317.03	-1.22	-41.93
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004985723	0	41	0.0	-71.55	323.01	-0.54	-72.09
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004985724	0	40	0.0	-36.82	319.21	0.12	-36.70
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004985725	0	38	0.0	-70.61	313.51	-1.13	-71.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)COC)CCCC1	REAL250004985726	0	40	0.0	-47.16	315.94	0.01	-47.15
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004985727	0	38	0.0	-46.76	307.38	-0.38	-47.14
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004985729	0	35	0.0	-47.52	292.86	-1.18	-48.70
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004985730	0	38	0.0	-45.91	307.60	-0.54	-46.45
COCC(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004985731	0	41	0.0	-64.16	324.78	0.36	-63.80
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985732	1	37	0.0	-44.50	312.25	-1.50	-46.00
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985733	0	42	0.0	-40.91	338.78	-0.48	-41.39
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004985734	0	34	0.0	-79.60	310.55	-1.44	-81.04
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985735	0	42	0.0	-40.86	338.52	-0.44	-41.30
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004985736	0	40	0.0	-58.11	325.60	0.13	-57.98
COCC(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004985737	0	38	0.0	-39.03	318.88	-0.13	-39.16
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004985738	0	37	0.0	-54.83	298.49	-1.10	-55.93
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004985739	0	38	0.0	-71.06	307.48	-0.03	-71.09
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004985740	0	36	0.0	-66.13	295.35	-2.25	-68.38
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985741	0	42	0.0	-48.72	325.28	-1.44	-50.16
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004985742	0	43	0.0	-39.93	326.16	-0.80	-40.73
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004985743	0	40	0.0	-58.44	319.47	-0.73	-59.17
COCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004985744	0	41	0.0	-53.80	332.61	-1.60	-55.40
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004985745	1	40	0.0	-55.44	341.78	-0.76	-56.20
COCC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004985746	0	34	0.0	-47.01	289.81	-2.37	-49.38
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004985747	0	36	0.0	-59.30	293.44	-2.34	-61.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004985748	0	35	0.0	-77.24	297.23	-1.77	-79.01
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004985750	0	37	0.0	-44.05	304.09	-1.34	-45.39
COCC(C)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004985751	0	42	0.0	-58.17	317.40	-0.29	-58.46
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004985752	0	45	0.0	-40.74	331.85	-0.17	-40.91
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004985753	1	37	0.0	-50.18	320.29	-1.54	-51.72
COCC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004985754	0	40	0.0	-65.84	318.17	-1.26	-67.10
COCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004985755	0	41	0.0	-49.44	328.19	0.39	-49.05
CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC[NH2+]1	REAL250004985756	0	40	0.0	-44.80	316.85	0.44	-44.36
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004985757	0	37	0.0	-58.01	307.55	-0.68	-58.69
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004985758	0	34	0.0	-75.21	302.18	-2.44	-77.65
COCC(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004985760	0	40	0.0	-73.65	347.63	-0.65	-74.30
COCC(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004985761	0	37	0.0	-67.28	308.48	-3.05	-70.33
COCC(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004985762	0	37	0.0	-57.24	308.45	-1.66	-58.90
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004985763	0	38	0.0	-81.03	318.38	-1.09	-82.12
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004985764	1	41	0.0	-48.15	329.96	-0.38	-48.53
COCC(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004985765	0	39	0.0	-78.89	330.04	0.56	-78.33
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004985766	0	45	0.0	-47.35	344.72	-0.66	-48.01
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985767	0	40	0.0	-54.84	322.47	-0.19	-55.03
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004985768	0	37	0.0	-68.93	307.46	-1.62	-70.55
COCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004985769	0	37	0.0	-51.25	306.31	-0.85	-52.10
COCC(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004985770	0	38	0.0	-49.99	309.84	-3.62	-53.61
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004985772	0	37	0.0	-38.85	298.53	-1.67	-40.52
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004985773	0	40	0.0	-66.03	321.62	-1.18	-67.21
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004985774	0	40	0.0	-44.94	310.75	-1.20	-46.14
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004985775	0	40	0.0	-55.79	315.11	-1.40	-57.19
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004985776	0	43	0.0	-45.12	327.65	-0.62	-45.74
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004985777	0	40	0.0	-67.12	322.80	-1.15	-68.27
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004985778	0	40	0.0	-61.59	322.26	-0.16	-61.75
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004985779	0	34	0.0	-55.37	286.56	-2.27	-57.64
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004985781	0	39	0.0	-35.21	310.43	0.18	-35.03
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004985782	0	41	0.0	-38.35	335.34	0.75	-37.60
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004985783	0	41	0.0	-41.21	325.48	0.01	-41.20
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004985784	0	41	0.0	-46.44	334.44	-1.79	-48.23
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004985785	0	38	0.0	-62.77	308.27	-2.28	-65.05
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004985786	0	35	0.0	-43.03	288.23	-1.05	-44.08
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004985787	0	41	0.0	-69.70	335.85	0.54	-69.16
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004985788	0	39	0.0	-55.25	316.34	-2.31	-57.56
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004985789	0	41	0.0	-55.97	317.99	-2.10	-58.07
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004985790	0	35	0.0	-46.20	289.52	-2.54	-48.74
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004985792	0	37	0.0	-77.94	320.00	-1.83	-79.77
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004985793	0	37	0.0	-45.11	313.78	-2.40	-47.51
COCC(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004985794	0	40	0.0	-51.73	335.27	0.63	-51.10
COCC(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004985795	0	41	0.0	-57.19	333.02	0.44	-56.75
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004985796	1	33	0.0	-54.67	292.77	-5.99	-60.66
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004985797	0	34	0.0	-57.18	297.77	-2.12	-59.30
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004985798	0	41	0.0	-55.95	323.00	0.06	-55.89
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985799	0	41	0.0	-59.25	338.71	0.39	-58.86
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004985800	0	43	0.0	-67.30	329.95	-0.32	-67.62
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004985801	0	35	0.0	-43.15	286.65	-1.09	-44.24
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004985802	0	40	0.0	-52.07	322.49	-0.27	-52.34
COCC(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004985803	0	38	0.0	-34.57	297.63	0.41	-34.16
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004985804	0	38	0.0	-57.46	301.08	-0.71	-58.17
COCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004985805	0	38	0.0	-46.20	307.86	-0.00	-46.20
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004985806	0	34	0.0	-40.23	283.04	-1.44	-41.67
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004985807	0	37	0.0	-63.83	301.02	-0.81	-64.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004985810	0	37	0.0	-84.17	318.93	-0.52	-84.69
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004985811	0	37	0.0	-59.18	301.13	-0.89	-60.07
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004985812	1	36	0.0	-43.75	293.15	-2.22	-45.97
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004985813	1	39	0.0	-44.86	315.63	-1.32	-46.18
COCC(C)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004985814	0	36	0.0	-69.34	302.92	-2.03	-71.37
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985817	0	42	0.0	-42.22	331.45	0.33	-41.89
COCC(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004985819	0	42	0.0	-73.66	346.17	-0.51	-74.17
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004985821	1	37	0.0	-50.94	301.83	-1.75	-52.69
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004985822	0	37	0.0	-74.45	318.94	-0.53	-74.98
COCC(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004985823	0	39	0.0	-71.32	324.42	-1.25	-72.57
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004985828	0	40	0.0	-61.69	318.92	-0.16	-61.85
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004985829	0	35	0.0	-37.63	291.76	-0.73	-38.36
COCC(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004985831	1	37	0.0	-47.44	304.17	-1.31	-48.75
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985832	1	39	0.0	-47.13	314.88	-1.45	-48.58
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004985833	0	34	0.0	-53.13	282.42	-1.66	-54.79
COCC(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004985834	0	41	0.0	-63.74	327.84	0.51	-63.23
COCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004985835	0	34	0.0	-64.05	297.59	-5.79	-69.84
COCC(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004985836	0	39	0.0	-61.21	314.66	-3.00	-64.21
COCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004985837	0	37	0.0	-40.33	313.47	0.12	-40.21
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004985838	0	40	0.0	-57.99	315.11	-1.37	-59.36
COCC(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004985839	0	37	0.0	-50.49	313.34	-0.17	-50.66
COCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004985841	0	36	0.0	-38.38	298.97	-0.93	-39.31
COCC(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004985842	0	39	0.0	-50.62	320.52	-0.35	-50.97
COCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004985843	0	34	0.0	-38.33	291.78	-0.73	-39.06
COCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004985844	0	41	0.0	-50.81	319.90	-2.05	-52.86
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004985845	0	37	0.0	-39.20	301.49	-0.63	-39.83
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004985846	1	37	0.0	-46.79	322.92	-1.64	-48.43
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004985847	1	36	0.0	-43.51	294.30	-1.93	-45.44
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004985848	0	34	0.0	-41.44	283.27	-1.45	-42.89
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004985850	0	37	0.0	-39.18	301.72	-0.68	-39.86
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004985851	1	37	0.0	-46.57	322.93	-1.64	-48.21
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004985852	1	36	0.0	-43.31	294.30	-1.94	-45.25
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985853	1	39	0.0	-43.75	312.06	-1.26	-45.01
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004985854	0	35	0.0	-68.18	295.03	-0.78	-68.96
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004985855	0	37	0.0	-38.13	302.54	-0.51	-38.64
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004985856	0	43	0.0	-66.35	341.19	0.55	-65.80
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004985857	0	35	0.0	-62.43	293.33	-2.17	-64.60
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004985858	0	34	0.0	-64.16	286.50	-2.44	-66.60
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004985859	0	43	0.0	-68.87	341.36	0.58	-68.29
COCC(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004985860	0	41	0.0	-68.14	335.48	-0.52	-68.66
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985861	1	36	0.0	-43.68	299.44	-2.06	-45.74
COCC(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004985862	1	32	0.0	-39.69	283.88	-1.58	-41.27
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985863	1	37	0.0	-45.94	311.62	-3.76	-49.70
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985864	1	39	0.0	-43.68	320.94	-1.28	-44.96
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004985866	0	40	0.0	-48.81	318.86	-0.18	-48.99
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004985867	0	40	0.0	-52.68	314.98	-0.51	-53.19
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004985868	0	40	0.0	-42.58	314.96	-0.27	-42.85
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004985869	0	37	0.0	-54.22	301.80	-1.14	-55.36
CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CC[NH2+]C1	REAL250004985870	0	40	0.0	-53.36	315.31	0.20	-53.16
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004985872	0	40	0.0	-74.92	321.63	-1.17	-76.09
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004985873	0	40	0.0	-57.96	315.09	-1.37	-59.33
COCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004985874	0	39	0.0	-39.08	309.93	-1.42	-40.50
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004985876	1	34	0.0	-49.95	283.66	-2.28	-52.23
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004985878	0	37	0.0	-45.56	301.27	-0.68	-46.24
COCC(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004985879	0	38	0.0	-38.94	310.30	-2.28	-41.22
COCC(C)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004985882	0	34	0.0	-60.42	293.98	-3.30	-63.72
COCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004985883	1	33	0.0	-78.21	305.43	-3.69	-81.90
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004985884	0	39	0.0	-60.82	315.53	-1.85	-62.67
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004985886	0	36	0.0	-63.08	299.40	-2.08	-65.16
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004985888	0	40	0.0	-42.48	340.26	-0.76	-43.24
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC[NH2+]1	REAL250004985889	0	41	0.0	-43.06	331.09	0.92	-42.14
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004985891	0	40	0.0	-37.59	313.17	-0.19	-37.78
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004985892	0	36	0.0	-39.06	292.35	-2.21	-41.27
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004985894	0	34	0.0	-77.77	302.12	-2.47	-80.24
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004985895	0	38	0.0	-43.27	306.31	-0.57	-43.84
COCC(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004985896	0	34	0.0	-53.64	288.54	-1.62	-55.26
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004985897	0	39	0.0	-59.54	314.22	-3.31	-62.85
COCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004985898	0	41	0.0	-41.27	338.12	-1.13	-42.40
COCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004985899	0	37	0.0	-39.51	302.83	-1.04	-40.55
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004985902	0	38	0.0	-57.53	312.78	-0.45	-57.98
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004985904	0	39	0.0	-66.79	306.37	-1.69	-68.48
COCC(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004985905	0	38	0.0	-57.42	314.98	-0.26	-57.68
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004985906	0	34	0.0	-53.24	284.94	-1.93	-55.17
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004985907	0	34	0.0	-61.42	292.61	-3.57	-64.99
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004985908	0	41	0.0	-45.87	334.11	0.89	-44.98
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004985909	0	35	0.0	-67.29	309.52	-3.36	-70.65
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985913	0	45	0.0	-38.00	348.30	0.86	-37.14
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004985914	0	41	0.0	-59.16	332.80	-1.86	-61.02
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985915	1	42	0.0	-43.02	334.82	-0.90	-43.92
COCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004985916	0	39	0.0	-39.68	321.08	0.00	-39.68
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC1	REAL250004985917	0	37	0.0	-47.19	299.55	-0.56	-47.75
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985918	0	36	0.0	-39.03	298.68	-0.93	-39.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985919	0	39	0.0	-38.61	320.18	-0.18	-38.79
COCC(C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004985920	0	37	0.0	-36.91	308.66	-0.22	-37.13
COCC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004985922	0	38	0.0	-67.37	313.21	-1.59	-68.96
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004985923	0	40	0.0	-55.29	317.62	-0.30	-55.59
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004985924	0	36	0.0	-82.83	318.49	-4.13	-86.96
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004985925	0	37	0.0	-62.56	302.69	-0.86	-63.42
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004985926	0	35	0.0	-62.26	293.08	-2.12	-64.38
COCC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004985928	0	37	0.0	-42.32	300.92	-1.78	-44.10
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004985929	0	38	0.0	-43.88	307.34	-2.41	-46.29
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004985931	1	37	0.0	-43.46	309.38	-1.27	-44.73
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004985932	0	40	0.0	-63.68	325.11	-0.09	-63.77
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004985933	0	38	0.0	-79.11	322.27	0.72	-78.39
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985935	1	40	0.0	-43.36	333.99	-0.76	-44.12
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004985936	0	35	0.0	-62.23	293.32	-2.16	-64.39
COCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004985937	0	42	0.0	-39.17	325.59	-0.99	-40.16
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004985938	0	40	0.0	-53.12	314.65	-0.36	-53.48
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004985939	1	37	0.0	-44.20	305.84	-1.48	-45.68
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985940	0	36	0.0	-54.66	299.06	-1.06	-55.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985942	0	36	0.0	-39.51	294.24	-1.01	-40.52
COCC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004985943	0	34	0.0	-64.02	286.55	-2.44	-66.46
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004985945	0	40	0.0	-47.23	314.02	-0.09	-47.32
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004985946	0	36	0.0	-60.60	293.61	-2.29	-62.89
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004985948	0	37	0.0	-42.16	310.69	-0.53	-42.69
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004985949	0	40	0.0	-66.61	312.07	-0.12	-66.73
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004985950	0	40	0.0	-39.49	322.56	-0.07	-39.56
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004985951	0	40	0.0	-53.68	311.29	-0.29	-53.97
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004985952	0	36	0.0	-66.41	314.27	-2.36	-68.77
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985953	0	39	0.0	-64.32	324.67	-0.15	-64.47
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004985957	1	42	0.0	-43.95	338.51	-0.76	-44.71
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004985958	0	40	0.0	-54.18	317.97	-1.36	-55.54
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004985959	0	41	0.0	-59.31	317.31	-0.01	-59.32
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004985960	0	42	0.0	-39.18	325.84	-1.04	-40.22
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004985961	0	43	0.0	-38.00	342.65	0.50	-37.50
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004985962	1	32	0.0	-37.98	281.93	-1.55	-39.53
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004985963	0	37	0.0	-42.51	298.18	-0.81	-43.32
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004985965	1	40	0.0	-50.62	321.91	-1.12	-51.74
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004985966	1	43	0.0	-49.20	330.62	-0.46	-49.66
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004985968	1	38	0.0	-50.68	306.20	-3.26	-53.94
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985969	0	42	0.0	-40.37	330.20	-0.84	-41.21
COCC(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004985970	0	43	0.0	-56.29	341.42	0.83	-55.46
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004985971	1	39	0.0	-53.59	333.65	-2.06	-55.65
COCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004985973	0	43	0.0	-61.92	340.80	-0.30	-62.22
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004985974	0	35	0.0	-38.62	289.16	-4.22	-42.84
COCC(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004985975	1	36	0.0	-42.24	289.39	-2.25	-44.49
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004985976	0	37	0.0	-39.53	310.22	-3.70	-43.23
COCC(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004985977	0	38	0.0	-57.25	310.01	-0.11	-57.36
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004985978	1	34	0.0	-43.65	288.88	-1.98	-45.63
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004985979	0	39	0.0	-42.66	328.93	-1.98	-44.64
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004985980	1	40	0.0	-51.37	316.26	-1.21	-52.58
COCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004985982	0	40	0.0	-57.89	317.58	-0.69	-58.58
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004985983	0	36	0.0	-42.37	309.70	-3.96	-46.33
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004985984	0	43	0.0	-60.00	326.04	-0.06	-60.06
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004985985	0	36	0.0	-73.85	313.96	-2.33	-76.18
COCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004985987	0	41	0.0	-55.63	324.76	-2.37	-58.00
COCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004985988	0	43	0.0	-56.42	341.43	0.83	-55.59
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004985989	1	43	0.0	-50.72	339.82	-0.71	-51.43
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004985990	0	39	0.0	-72.17	325.58	-3.10	-75.27
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004985991	1	38	0.0	-54.29	317.32	-3.36	-57.65
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004985992	0	43	0.0	-57.35	329.07	-0.75	-58.10
COCC(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004985993	0	43	0.0	-52.10	339.23	-0.24	-52.34
COCC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004985994	0	38	0.0	-60.85	306.43	-2.76	-63.61
COCC(C)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004985995	0	36	0.0	-65.84	298.85	-2.35	-68.19
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004985996	0	41	0.0	-58.30	326.33	0.02	-58.28
COCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004985997	0	40	0.0	-57.72	325.71	0.06	-57.66
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)COC)CC1	REAL250004985998	0	34	0.0	-47.93	288.26	-1.03	-48.96
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985999	1	39	0.0	-43.64	321.19	-1.32	-44.96
COCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004986001	0	41	0.0	-67.53	330.03	-2.96	-70.49
COCC(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004986002	0	43	0.0	-55.42	340.24	0.32	-55.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)COC)CC(OC)C1	REAL250004986003	0	41	0.0	-51.13	333.19	-1.63	-52.76
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004986004	1	38	0.0	-49.39	310.95	-5.13	-54.52
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004986005	0	43	0.0	-37.46	335.55	0.50	-36.96
COCC(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004986007	0	36	0.0	-45.09	299.43	-2.98	-48.07
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004986008	0	37	0.0	-66.79	303.60	-1.85	-68.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004986010	0	35	0.0	-63.61	292.57	-0.83	-64.44
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986011	1	34	0.0	-41.06	292.25	-2.31	-43.37
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004986013	0	41	0.0	-79.10	323.58	-0.85	-79.95
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004986015	0	37	0.0	-55.88	301.28	-0.91	-56.79
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004986016	0	34	0.0	-44.45	304.16	-1.60	-46.05
COCC(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004986017	0	38	0.0	-67.22	318.48	-1.19	-68.41
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004986018	0	41	0.0	-61.91	331.01	0.41	-61.50
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004986019	0	41	0.0	-41.93	317.49	0.06	-41.87
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004986020	0	41	0.0	-67.44	332.57	-1.05	-68.49
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004986021	0	34	0.0	-50.70	298.52	-2.57	-53.27
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004986022	0	41	0.0	-39.11	324.90	0.35	-38.76
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004986023	0	40	0.0	-59.83	321.73	-0.24	-60.07
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004986024	0	43	0.0	-71.25	332.53	-0.75	-72.00
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004986025	0	41	0.0	-37.41	334.58	0.66	-36.75
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004986027	1	38	0.0	-47.44	316.94	-3.41	-50.85
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004986028	1	41	0.0	-45.60	330.70	-2.65	-48.25
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004986029	0	40	0.0	-41.39	311.16	-0.10	-41.49
COCC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004986030	0	38	0.0	-38.44	316.05	-1.29	-39.73
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004986031	0	40	0.0	-59.57	321.73	-0.25	-59.82
COCC(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004986032	0	34	0.0	-72.34	304.71	-2.28	-74.62
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004986033	0	37	0.0	-39.62	303.08	-1.08	-40.70
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004986034	0	37	0.0	-39.53	303.58	-1.09	-40.62
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004986035	0	37	0.0	-39.99	309.32	-0.48	-40.47
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)COC)C[NH2+]C1	REAL250004986036	0	38	0.0	-58.10	315.92	-0.93	-59.03
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004986037	0	43	0.0	-58.59	336.60	0.14	-58.45
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004986038	0	40	0.0	-44.86	315.69	-0.18	-45.04
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004986039	0	34	0.0	-48.00	296.65	-2.60	-50.60
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004986040	0	40	0.0	-43.72	315.04	-0.30	-44.02
COCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004986041	0	36	0.0	-50.57	314.39	-2.68	-53.25
COCC(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004986042	1	39	0.0	-47.32	307.61	-1.65	-48.97
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004986043	0	41	0.0	-39.72	330.25	0.29	-39.43
COCC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004986044	0	37	0.0	-57.68	307.19	-1.04	-58.72
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004986045	0	40	0.0	-43.89	315.04	-0.31	-44.20
COCC(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004986046	0	37	0.0	-65.30	314.68	-3.42	-68.72
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004986047	0	38	0.0	-42.07	311.15	-0.03	-42.10
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004986048	0	43	0.0	-79.01	340.13	-0.46	-79.47
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004986049	1	43	0.0	-48.99	316.17	-0.41	-49.40
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004986050	0	41	0.0	-44.06	317.82	0.25	-43.81
COCC(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004986052	0	38	0.0	-66.27	318.55	-1.26	-67.53
COCC(C)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004986053	0	37	0.0	-65.03	310.36	-1.60	-66.63
COCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004986054	0	40	0.0	-70.42	329.45	-0.88	-71.30
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004986055	0	37	0.0	-67.64	307.31	-1.73	-69.37
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004986056	0	37	0.0	-52.40	302.25	-1.87	-54.27
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004986057	1	36	0.0	-37.77	311.08	-2.68	-40.45
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004986058	0	41	0.0	-59.47	339.29	-0.46	-59.93
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004986059	0	40	0.0	-36.43	322.00	0.13	-36.30
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004986060	0	41	0.0	-41.53	317.51	-0.09	-41.62
COCC(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004986061	0	41	0.0	-67.78	321.90	0.82	-66.96
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004986063	0	41	0.0	-60.87	325.76	0.05	-60.82
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986064	0	39	0.0	-61.85	317.85	-1.27	-63.12
COCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004986065	0	37	0.0	-62.21	308.33	-1.37	-63.58
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986066	0	36	0.0	-51.57	303.35	-0.88	-52.45
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004986067	1	41	0.0	-48.97	324.81	-0.65	-49.62
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004986068	0	40	0.0	-66.03	321.62	-1.18	-67.21
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004986070	0	40	0.0	-63.57	321.46	-0.37	-63.94
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004986071	0	40	0.0	-40.45	323.56	-0.42	-40.87
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004986072	0	40	0.0	-39.62	323.42	-0.29	-39.91
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004986073	0	38	0.0	-47.79	311.15	-3.04	-50.83
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004986074	1	35	0.0	-48.95	294.14	-1.86	-50.81
COCC(C)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004986075	0	33	0.0	-64.57	287.90	-2.77	-67.34
COCC(C)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004986076	0	42	0.0	-66.94	326.79	-0.79	-67.73
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004986077	0	43	0.0	-56.28	333.17	0.45	-55.83
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004986078	1	40	0.0	-45.05	320.91	-0.76	-45.81
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004986079	1	43	0.0	-44.81	346.11	-0.40	-45.21
COCC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004986081	0	40	0.0	-55.29	319.11	-0.19	-55.48
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004986083	0	41	0.0	-42.99	326.07	0.20	-42.79
COCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004986084	0	40	0.0	-64.50	321.93	-1.30	-65.80
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004986085	1	43	0.0	-45.86	353.74	-2.04	-47.90
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986086	1	40	0.0	-45.99	333.47	-2.80	-48.79
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004986087	0	40	0.0	-40.58	323.58	-0.41	-40.99
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004986088	0	38	0.0	-64.62	315.22	-3.41	-68.03
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986089	0	37	0.0	-51.20	316.15	-0.33	-51.53
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004986090	0	40	0.0	-64.18	318.67	-0.14	-64.32
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004986091	1	42	0.0	-41.36	327.10	-0.84	-42.20
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004986092	0	40	0.0	-66.11	321.62	-1.18	-67.29
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004986093	0	41	0.0	-72.48	330.02	-1.92	-74.40
COCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004986095	0	40	0.0	-65.58	327.24	-0.16	-65.74
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004986096	0	43	0.0	-74.82	332.02	-0.75	-75.57
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004986098	0	36	0.0	-80.42	315.11	-2.48	-82.90
COCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004986099	1	33	0.0	-80.53	296.62	-3.24	-83.77
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004986100	0	37	0.0	-60.23	304.40	-1.91	-62.14
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004986101	0	43	0.0	-53.22	337.72	-0.33	-53.55
COCC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004986102	0	41	0.0	-58.42	322.69	0.50	-57.92
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004986103	0	41	0.0	-68.95	327.86	-1.73	-70.68
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004986104	0	41	0.0	-41.25	313.80	-0.56	-41.81
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004986105	0	41	0.0	-41.59	323.25	0.94	-40.65
COCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004986107	0	35	0.0	-65.80	298.77	-1.72	-67.52
COCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004986108	1	38	0.0	-53.56	317.07	-0.96	-54.52
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004986110	0	41	0.0	-46.30	327.20	-1.89	-48.19
COCC(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004986111	0	41	0.0	-70.11	334.41	-2.71	-72.82
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004986112	0	42	0.0	-40.71	334.18	-0.71	-41.42
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004986113	0	38	0.0	-46.60	307.35	-1.62	-48.22
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004986114	0	34	0.0	-66.95	300.61	-4.30	-71.25
COCC(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004986114	1	34	0.0	-83.01	300.77	-4.33	-87.34
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004986115	0	40	0.0	-36.87	318.97	0.16	-36.71
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004986116	0	41	0.0	-66.23	324.75	0.04	-66.19
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004986118	0	39	0.0	-40.45	312.18	-1.48	-41.93
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004986119	0	39	0.0	-40.43	312.43	-1.51	-41.94
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004986120	0	40	0.0	-36.71	319.21	0.12	-36.59
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004986121	0	38	0.0	-46.45	314.63	-0.67	-47.12
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004986123	0	42	0.0	-40.74	334.43	-0.75	-41.49
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004986124	0	40	0.0	-64.12	318.68	-0.13	-64.25
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004986126	0	38	0.0	-60.23	313.02	-0.39	-60.62
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004986127	0	41	0.0	-54.97	332.13	-0.02	-54.99
CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC[NH2+]C1	REAL250004986128	0	43	0.0	-41.51	324.39	0.84	-40.67
COCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004986129	0	41	0.0	-59.77	329.74	1.02	-58.75
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004986130	0	38	0.0	-43.32	302.21	-3.53	-46.85
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986131	0	36	0.0	-40.63	295.53	-1.99	-42.62
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986132	0	36	0.0	-40.62	295.78	-2.03	-42.65
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004986133	0	37	0.0	-52.48	302.76	-1.89	-54.37
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004986134	0	43	0.0	-65.91	333.75	-0.12	-66.03
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004986135	1	41	0.0	-45.14	327.85	-0.10	-45.24
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004986136	1	38	0.0	-42.99	306.01	-0.27	-43.26
COCC(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004986137	0	36	0.0	-72.08	304.50	-4.00	-76.08
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004986140	0	41	0.0	-62.20	323.72	0.07	-62.13
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004986141	1	33	0.0	-75.70	305.63	-3.40	-79.10
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004986142	0	37	0.0	-67.14	318.41	-2.44	-69.58
COCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004986143	0	45	0.0	-51.94	343.97	-0.01	-51.95
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986146	1	36	0.0	-43.65	299.68	-2.10	-45.75
COCC(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004986147	0	40	0.0	-53.05	317.04	-0.50	-53.55
COCC(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004986148	0	36	0.0	-66.04	299.52	-2.20	-68.24
COCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004986149	0	36	0.0	-83.74	318.13	-2.47	-86.21
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004986150	0	37	0.0	-46.58	303.50	-1.42	-48.00
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004986151	0	38	0.0	-55.78	308.87	-1.52	-57.30
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004986152	0	38	0.0	-65.97	308.35	-0.44	-66.41
COCC(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004986153	0	38	0.0	-67.37	314.88	-3.50	-70.87
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004986154	0	41	0.0	-57.89	327.37	-2.86	-60.75
COCC(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004986155	0	41	0.0	-71.36	322.60	-0.54	-71.90
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004986156	0	38	0.0	-67.01	307.40	-0.17	-67.18
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004986157	0	41	0.0	-54.66	324.06	0.10	-54.56
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004986158	0	37	0.0	-64.09	305.74	-1.92	-66.01
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004986159	0	38	0.0	-67.03	315.53	-1.04	-68.07
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004986160	0	39	0.0	-47.44	310.59	-2.38	-49.82
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004986161	0	41	0.0	-62.81	328.34	-0.86	-63.67
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004986162	1	35	0.0	-68.25	305.13	-1.26	-69.51
COCC(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004986163	0	41	0.0	-65.75	330.29	-0.55	-66.30
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004986164	0	40	0.0	-52.59	318.24	-0.50	-53.09
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004986165	0	41	0.0	-57.73	329.76	-0.96	-58.69
COCC(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004986166	0	40	0.0	-64.53	323.29	-1.31	-65.84
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004986167	0	38	0.0	-52.81	308.52	-0.54	-53.35
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004986168	0	41	0.0	-68.73	317.99	0.22	-68.51
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004986169	0	38	0.0	-53.86	313.11	-0.46	-54.32
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004986170	0	43	0.0	-53.50	339.94	0.10	-53.40
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004986171	0	37	0.0	-73.34	309.64	-1.67	-75.01
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004986172	0	37	0.0	-67.24	312.74	-1.60	-68.84
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004986173	0	35	0.0	-74.10	297.54	-1.69	-75.79
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004986174	0	41	0.0	-50.45	323.28	-0.76	-51.21
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004986175	1	41	0.0	-45.33	327.22	-2.47	-47.80
COCC(C)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004986176	0	35	0.0	-56.38	292.50	-0.97	-57.35
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004986178	1	38	0.0	-38.48	309.70	-2.03	-40.51
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004986179	0	38	0.0	-39.77	304.91	-0.38	-40.15
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004986180	0	41	0.0	-42.08	334.16	-1.63	-43.71
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004986181	0	41	0.0	-40.43	337.59	-1.48	-41.91
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004986182	1	41	0.0	-47.60	325.48	0.02	-47.58
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004986183	0	37	0.0	-79.24	323.74	-2.67	-81.91
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004986184	0	37	0.0	-56.19	303.49	-0.90	-57.09
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986185	0	38	0.0	-49.84	308.42	0.11	-49.73
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986186	1	32	0.0	-48.11	275.42	-1.22	-49.33
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986187	1	32	0.0	-47.99	275.14	-1.23	-49.22
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986188	0	32	0.0	-45.38	275.58	-0.88	-46.26
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CCCCC1	REAL250004986189	0	39	0.0	-45.46	312.37	0.74	-44.72
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986190	0	30	0.0	-43.28	260.84	-0.24	-43.52
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986191	0	32	0.0	-45.35	275.58	-0.88	-46.23
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)CC(F)F)CC12	REAL250004986192	0	34	0.0	-77.16	281.57	-0.19	-77.35
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986193	0	33	0.0	-41.61	277.52	0.49	-41.12
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)[C@H]2C[C@H]21	REAL250004986194	0	31	0.0	-76.70	271.91	-0.78	-77.48
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2CCC1CC2	REAL250004986195	1	37	0.0	-56.24	292.58	0.09	-56.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004986196	0	33	0.0	-53.81	274.50	0.34	-53.47
O=C([N-]S(=O)(=O)CC(F)F)C12CCC1CC[NH2+]2	REAL250004986198	0	31	0.0	-53.51	265.68	0.01	-53.50
O=C([N-]S(=O)(=O)CC(F)F)C12CC(C1)C[NH2+]2	REAL250004986200	0	28	0.0	-54.13	251.16	-0.78	-54.91
O=C([N-]S(=O)(=O)CC(F)F)C12CCC(C[NH2+]1)C2	REAL250004986201	0	31	0.0	-52.14	266.16	-0.20	-52.34
O=C([N-]S(=O)(=O)CC(F)F)C12CC1C[NH2+]CCC2	REAL250004986202	0	34	0.0	-69.81	283.09	0.74	-69.07
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986203	0	37	0.0	-81.52	309.46	0.48	-81.04
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986204	1	30	0.0	-49.57	270.80	-1.16	-50.73
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986206	0	35	0.0	-45.50	297.08	-0.10	-45.60
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004986207	0	27	0.0	-86.28	269.10	-1.10	-87.38
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986208	0	35	0.0	-45.47	297.08	-0.10	-45.57
N#CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC[NH2+]CC1	REAL250004986209	0	34	0.0	-66.59	294.88	0.34	-66.25
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986210	0	33	0.0	-63.78	283.90	0.51	-63.27
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CCC[NH2+]C1	REAL250004986211	0	39	0.0	-72.69	312.16	1.30	-71.39
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC[NH2+]CC1	REAL250004986212	0	39	0.0	-75.15	312.34	1.34	-73.81
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004986213	0	29	0.0	-85.15	283.37	-2.64	-87.79
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986214	0	31	0.0	-43.80	277.13	0.25	-43.55
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)CC(F)F	REAL250004986215	0	37	0.0	-66.46	295.04	1.00	-65.46
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986216	0	30	0.0	-60.26	256.80	-0.71	-60.97
O=C([N-]S(=O)(=O)CC(F)F)C1=CCC[NH2+]CC1	REAL250004986217	0	31	0.0	-77.61	265.79	0.36	-77.25
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCCCC1	REAL250004986218	1	39	0.0	-49.14	304.88	0.82	-48.32
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986219	0	35	0.0	-54.48	283.83	-1.09	-55.57
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986220	0	36	0.0	-44.57	284.47	-0.41	-44.98
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986221	0	33	0.0	-63.64	277.77	-0.35	-63.99
COCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]C1	REAL250004986223	0	34	0.0	-56.27	292.00	-1.21	-57.48
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986224	1	33	0.0	-60.42	300.34	-0.42	-60.84
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986225	0	28	0.0	-83.78	255.79	-1.44	-85.22
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986227	0	30	0.0	-49.48	262.64	-1.00	-50.48
CC(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)[NH3+]	REAL250004986228	0	35	0.0	-57.55	283.96	-0.26	-57.81
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986229	0	38	0.0	-44.85	293.96	-0.20	-45.05
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986230	1	30	0.0	-55.14	278.84	-1.20	-56.34
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986231	0	33	0.0	-71.52	276.48	-0.88	-72.40
O=C([N-]S(=O)(=O)CC(F)F)C1CC12CCC[NH2+]C2	REAL250004986232	0	34	0.0	-54.13	286.49	0.77	-53.36
CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]1	REAL250004986233	0	33	0.0	-51.16	275.16	0.82	-50.34
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986234	0	30	0.0	-63.43	265.83	-0.30	-63.73
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CO1	REAL250004986235	0	27	0.0	-81.14	260.73	-2.09	-83.23
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986237	0	33	0.0	-79.08	306.18	-0.32	-79.40
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986238	0	30	0.0	-72.76	266.78	-2.67	-75.43
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986239	0	30	0.0	-62.46	266.76	-1.28	-63.74
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)C2	REAL250004986240	0	31	0.0	-88.01	276.89	-0.71	-88.72
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2(CCC2)C1	REAL250004986241	1	34	0.0	-54.48	288.51	-0.04	-54.52
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986242	0	32	0.0	-84.90	288.34	0.93	-83.97
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986243	0	38	0.0	-53.32	303.27	-0.31	-53.63
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986244	0	33	0.0	-60.38	280.78	0.19	-60.19
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004986245	0	37	0.0	-76.17	311.47	1.67	-74.50
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986246	0	30	0.0	-74.98	264.98	-1.35	-76.33
O=C([N-]S(=O)(=O)CC(F)F)C(F)C1CC[NH2+]C1	REAL250004986247	0	30	0.0	-67.03	264.69	-0.48	-67.51
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986248	0	31	0.0	-55.25	268.39	-3.27	-58.52
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986250	0	30	0.0	-43.78	256.65	-1.26	-45.04
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986251	0	33	0.0	-71.49	280.19	-0.84	-72.33
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986252	0	33	0.0	-49.72	269.30	-0.85	-50.57
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986253	0	33	0.0	-60.42	273.65	-1.05	-61.47
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986254	0	36	0.0	-51.29	286.44	-0.32	-51.61
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986255	0	33	0.0	-73.16	281.04	-0.77	-73.93
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]1	REAL250004986256	0	33	0.0	-67.48	280.56	0.23	-67.25
O=C([N-]S(=O)(=O)CC(F)F)C1CC2C=CC1[NH2+]C2	REAL250004986258	0	32	0.0	-39.90	268.74	0.57	-39.33
O=C([N-]S(=O)(=O)CC(F)F)C1CCC(C2CC2)[NH2+]1	REAL250004986259	0	34	0.0	-41.47	292.65	1.09	-40.38
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]CC12CCOCC2	REAL250004986263	0	35	0.0	-50.98	283.01	-1.07	-52.05
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]CC12CCCC2	REAL250004986264	0	34	0.0	-46.39	284.04	0.35	-46.04
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986265	0	34	0.0	-53.14	292.75	-1.41	-54.55
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986266	0	31	0.0	-69.01	267.23	-1.87	-70.88
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004986267	0	28	0.0	-48.20	246.63	-0.67	-48.87
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986268	0	34	0.0	-75.41	294.40	0.87	-74.54
O=C([N-]S(=O)(=O)CC(F)F)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004986269	0	32	0.0	-60.08	274.86	-1.96	-62.04
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCOC1	REAL250004986270	0	34	0.0	-63.20	278.13	-1.75	-64.95
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986271	0	28	0.0	-52.29	247.77	-2.14	-54.43
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC(C[NH3+])=C1	REAL250004986273	0	30	0.0	-84.84	278.31	-1.44	-86.28
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986274	0	30	0.0	-49.82	272.57	-2.01	-51.83
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986275	0	33	0.0	-57.06	293.58	1.01	-56.05
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)CC(F)F	REAL250004986276	0	34	0.0	-62.93	291.58	0.77	-62.16
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=CO1	REAL250004986277	1	26	0.0	-59.14	251.33	-5.65	-64.79
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1(F)F	REAL250004986278	0	27	0.0	-61.94	256.34	-1.78	-63.72
O=C([N-]S(=O)(=O)CC(F)F)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004986279	0	34	0.0	-61.28	281.30	0.45	-60.83
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986280	0	34	0.0	-58.33	295.30	0.74	-57.59
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986281	0	36	0.0	-72.25	287.25	-0.32	-72.57
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004986283	0	28	0.0	-48.81	245.54	-0.68	-49.49
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986284	0	33	0.0	-57.07	281.06	0.06	-57.01
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004986285	0	33	0.0	-93.30	302.77	-1.56	-94.86
O=C([N-]S(=O)(=O)CC(F)F)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004986286	0	31	0.0	-39.15	256.66	0.77	-38.38
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004986287	0	31	0.0	-63.24	260.06	-0.43	-63.67
O=C([N-]S(=O)(=O)CC(F)F)[C@]12C[C@H]1CCC[NH2+]2	REAL250004986288	0	31	0.0	-52.83	266.43	0.31	-52.52
[NH3+]CCC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004986289	0	29	0.0	-89.86	285.25	-2.55	-92.41
O=C([N-]S(=O)(=O)CC(F)F)C1CC[NH2+]CC1	REAL250004986290	0	30	0.0	-69.61	259.57	-0.47	-70.08
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004986293	0	30	0.0	-90.74	277.49	-0.18	-90.92
O=C([N-]S(=O)(=O)CC(F)F)C1CCC[NH2+]C1	REAL250004986294	0	30	0.0	-65.65	259.44	-0.51	-66.16
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986296	1	32	0.0	-49.70	274.18	-0.97	-50.67
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986299	0	35	0.0	-48.01	288.68	0.62	-47.39
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986301	0	35	0.0	-79.22	304.47	-0.13	-79.35
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004986303	1	30	0.0	-57.22	260.39	-1.41	-58.63
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004986304	0	33	0.0	-44.19	292.24	0.60	-43.59
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986305	0	30	0.0	-80.34	277.49	-0.19	-80.53
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986306	0	32	0.0	-76.74	282.98	-0.91	-77.65
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986311	0	33	0.0	-66.94	277.23	0.22	-66.72
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004986312	0	28	0.0	-46.54	250.67	-0.41	-46.95
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004986314	1	30	0.0	-54.82	261.06	-0.93	-55.75
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986315	1	32	0.0	-53.34	273.43	-1.12	-54.46
O=C([N-]S(=O)(=O)CC(F)F)C1CC12CC[NH2+]CC2	REAL250004986316	0	34	0.0	-68.98	286.39	0.85	-68.13
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986317	0	27	0.0	-69.01	255.89	-5.41	-74.42
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986318	0	32	0.0	-66.56	272.97	-2.63	-69.19
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986319	0	30	0.0	-45.56	272.02	0.45	-45.11
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986320	0	33	0.0	-62.95	273.67	-1.02	-63.97
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986321	0	30	0.0	-55.89	271.89	0.17	-55.72
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986323	0	32	0.0	-56.04	279.08	-0.02	-56.06
COC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]CC1	REAL250004986324	0	34	0.0	-55.47	278.46	-1.71	-57.18
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1CCCC[NH2+]1	REAL250004986325	0	30	0.0	-44.00	259.54	-0.21	-44.21
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986326	1	30	0.0	-51.84	281.23	-1.26	-53.10
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CCCC[NH2+]1	REAL250004986328	0	30	0.0	-44.03	259.55	-0.21	-44.24
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986329	1	30	0.0	-51.84	281.23	-1.26	-53.10
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986330	1	32	0.0	-48.73	270.62	-0.91	-49.64
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004986331	0	28	0.0	-74.37	253.47	-0.43	-74.80
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986332	0	30	0.0	-42.81	261.09	-0.17	-42.98
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986333	0	36	0.0	-72.20	299.50	0.93	-71.27
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CCO1	REAL250004986334	0	28	0.0	-68.94	251.63	-1.78	-70.72
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986336	0	36	0.0	-74.49	299.66	0.95	-73.54
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986337	0	34	0.0	-74.17	293.78	-0.14	-74.31
O=C([N-]S(=O)(=O)CC(F)F)C1CSC[NH2+]1	REAL250004986338	1	25	0.0	-45.02	242.43	-1.24	-46.26
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986339	1	30	0.0	-51.07	270.16	-3.43	-54.50
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986340	1	32	0.0	-48.77	279.49	-0.94	-49.71
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986342	0	33	0.0	-53.54	277.16	0.20	-53.34
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004986343	0	33	0.0	-64.34	293.52	0.24	-64.10
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]CC1	REAL250004986344	0	33	0.0	-57.74	273.28	-0.12	-57.86
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]C1	REAL250004986345	0	33	0.0	-47.29	273.27	0.12	-47.17
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]C1	REAL250004986346	0	30	0.0	-59.45	260.10	-0.76	-60.21
CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]C1	REAL250004986347	0	33	0.0	-54.50	274.69	0.52	-53.98
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986350	0	33	0.0	-81.09	280.17	-0.82	-81.91
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986351	0	33	0.0	-62.91	273.66	-1.03	-63.94
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986352	0	32	0.0	-45.18	270.74	-1.13	-46.31
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]1	REAL250004986355	0	30	0.0	-52.08	259.57	-0.31	-52.39
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986356	0	31	0.0	-43.85	268.60	-1.90	-45.75
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004986359	1	26	0.0	-84.69	263.74	-3.30	-87.99
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986360	0	32	0.0	-67.03	274.34	-1.30	-68.33
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986363	0	33	0.0	-46.95	298.82	-0.42	-47.37
C=CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]1	REAL250004986365	0	34	0.0	-49.61	289.40	1.29	-48.32
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCCCC1	REAL250004986366	0	39	0.0	-54.67	299.67	0.23	-54.44
O=C([N-]S(=O)(=O)CC(F)F)C1CCCCC[NH2+]1	REAL250004986368	0	33	0.0	-42.82	271.26	0.28	-42.54
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004986370	0	27	0.0	-84.17	260.42	-2.08	-86.25
O=C([N-]S(=O)(=O)CC(F)F)C12CCC(CC1)[NH2+]2	REAL250004986371	0	31	0.0	-49.22	264.61	-0.18	-49.40
O=C([N-]S(=O)(=O)CC(F)F)C1(F)CC[NH2+]C1	REAL250004986372	0	27	0.0	-58.78	246.84	-1.25	-60.03
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986373	0	32	0.0	-65.50	272.54	-2.93	-68.43
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)CC(F)F	REAL250004986374	0	34	0.0	-46.51	296.43	-0.76	-47.27
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004986375	0	30	0.0	-44.27	261.39	-0.70	-44.97
[NH3+]C(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986377	1	39	0.0	-48.34	316.78	0.67	-47.67
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CC12CC2	REAL250004986380	0	31	0.0	-63.02	271.52	-0.11	-63.13
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986382	0	32	0.0	-72.28	264.93	-1.35	-73.63
O=C([N-]S(=O)(=O)CC(F)F)C1CC12CC[NH2+]C2	REAL250004986383	0	31	0.0	-63.37	273.53	0.09	-63.28
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CCC1(F)F	REAL250004986385	0	30	0.0	-76.01	268.64	-0.41	-76.42
O=C([N-]S(=O)(=O)CC(F)F)C1([NH2+]C2CC2)CCC1	REAL250004986386	0	34	0.0	-51.65	293.52	1.16	-50.49
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004986387	0	28	0.0	-73.50	267.83	-2.97	-76.47
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986391	0	38	0.0	-43.22	306.85	1.19	-42.03
C[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CN(C)N=C1	REAL250004986392	1	33	0.0	-49.28	297.39	-0.77	-50.05
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986393	0	34	0.0	-65.43	291.36	-1.53	-66.96
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986394	1	35	0.0	-48.05	293.37	-0.57	-48.62
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986395	0	32	0.0	-45.00	279.64	0.33	-44.67
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004986397	0	30	0.0	-53.64	258.11	-0.22	-53.86
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986398	0	32	0.0	-43.91	278.73	0.17	-43.74
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986399	0	30	0.0	-42.29	267.22	0.14	-42.15
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC(F)F	REAL250004986401	0	31	0.0	-73.07	271.51	-1.22	-74.29
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986402	0	33	0.0	-60.74	275.93	0.08	-60.66
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004986403	0	29	0.0	-88.38	277.04	-3.78	-92.16
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986404	0	30	0.0	-68.07	260.99	-0.48	-68.55
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[NH2+]CCO1	REAL250004986405	0	28	0.0	-68.96	251.63	-1.78	-70.74
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004986407	0	30	0.0	-46.85	259.23	-1.40	-48.25
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]CCO1	REAL250004986408	0	31	0.0	-48.76	265.64	-2.03	-50.79
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986410	1	30	0.0	-48.50	267.93	-0.93	-49.43
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986411	0	33	0.0	-69.16	283.42	0.29	-68.87
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2C[NH2+]CC2=C1	REAL250004986412	0	31	0.0	-85.28	280.58	1.10	-84.18
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986414	1	33	0.0	-49.18	292.30	-0.38	-49.56
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[NH2+]CCO1	REAL250004986415	0	28	0.0	-68.94	251.63	-1.78	-70.72
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986416	0	35	0.0	-43.74	284.14	-0.65	-44.39
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004986417	0	33	0.0	-60.70	273.20	-0.02	-60.72
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCC1	REAL250004986418	1	30	0.0	-49.39	264.40	-1.14	-50.53
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC[NH2+]1	REAL250004986421	0	33	0.0	-53.76	272.32	0.29	-53.47
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986423	0	30	0.0	-46.30	268.99	-0.15	-46.45
O=C([N-]S(=O)(=O)CC(F)F)C1CCC[NH2+]CC1	REAL250004986424	0	33	0.0	-74.09	270.88	-0.02	-74.11
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986425	0	33	0.0	-44.86	280.87	0.31	-44.55
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC[NH2+]C1	REAL250004986426	0	33	0.0	-58.51	270.58	0.05	-58.46
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=N1	REAL250004986427	0	29	0.0	-71.85	272.82	-2.02	-73.87
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986428	0	32	0.0	-69.84	283.22	0.19	-69.65
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004986429	0	32	0.0	-87.55	298.54	-3.02	-90.57
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004986430	0	33	0.0	-89.60	295.20	0.54	-89.06
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986434	1	35	0.0	-48.95	297.06	-0.43	-49.38
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986435	0	33	0.0	-66.53	280.93	-0.77	-67.30
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CCC1[NH2+]C2	REAL250004986436	0	34	0.0	-64.93	275.86	0.34	-64.59
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986437	0	35	0.0	-43.76	284.14	-0.66	-44.42
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986438	0	36	0.0	-42.65	301.20	0.84	-41.81
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CSC[NH2+]1	REAL250004986439	1	25	0.0	-43.92	242.65	-1.20	-45.12
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986440	0	30	0.0	-47.73	256.49	-0.43	-48.16
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CC[NH2+]CC2)CC1	REAL250004986441	0	37	0.0	-61.58	305.08	1.60	-59.98
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986443	1	33	0.0	-57.19	280.25	-0.75	-57.94
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986444	1	36	0.0	-55.86	288.93	-0.09	-55.95
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCOC1	REAL250004986446	1	31	0.0	-49.41	271.22	-3.08	-52.49
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986447	0	35	0.0	-45.05	288.75	-0.50	-45.55
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986448	0	36	0.0	-62.06	299.73	1.20	-60.86
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004986449	0	33	0.0	-93.11	299.00	0.60	-92.51
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986450	1	32	0.0	-58.57	291.96	-1.68	-60.25
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004986452	0	36	0.0	-67.90	299.36	0.04	-67.86
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986454	0	28	0.0	-44.02	247.74	-3.88	-47.90
O=C([N-]S(=O)(=O)CC(F)F)C1C2[NH2+]CCOC21	REAL250004986455	1	29	0.0	-46.83	247.69	-1.86	-48.69
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986456	0	30	0.0	-44.27	268.53	-3.32	-47.59
O=C([N-]S(=O)(=O)CC(F)F)C1C2CCC[NH2+]C21	REAL250004986457	0	31	0.0	-63.30	268.32	0.26	-63.04
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986458	0	32	0.0	-47.54	287.24	-1.60	-49.14
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986459	1	33	0.0	-58.09	274.56	-0.82	-58.91
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986461	0	33	0.0	-63.52	275.96	-0.30	-63.82
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986462	0	29	0.0	-47.36	268.32	-3.57	-50.93
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986463	0	36	0.0	-65.97	284.59	0.24	-65.73
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986464	0	29	0.0	-79.04	272.51	-2.00	-81.04
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC(C[NH3+])=N1	REAL250004986466	1	29	0.0	-81.80	281.19	-2.48	-84.28
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCOC1	REAL250004986467	0	34	0.0	-60.67	286.19	-2.02	-62.69
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986468	0	36	0.0	-62.00	299.73	1.20	-60.80
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986469	1	36	0.0	-56.99	298.12	-0.32	-57.31
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)CO2	REAL250004986470	0	32	0.0	-78.35	283.88	-2.73	-81.08
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986471	1	31	0.0	-60.94	275.63	-2.98	-63.92
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986472	0	36	0.0	-61.78	287.37	-0.36	-62.14
[NH3+]CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CCC1	REAL250004986473	0	36	0.0	-56.66	297.54	0.14	-56.52
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004986474	0	30	0.0	-68.28	272.92	-0.46	-68.74
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986475	0	31	0.0	-79.99	272.27	-2.12	-82.11
O=C([N-]S(=O)(=O)CC(F)F)C1=C2C[NH2+]CCN2C=N1	REAL250004986476	0	31	0.0	-77.55	277.85	0.07	-77.48
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CC12CCC2	REAL250004986478	0	34	0.0	-63.71	284.88	0.36	-63.35
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986479	0	33	0.0	-63.42	284.02	0.44	-62.98
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986480	1	32	0.0	-48.77	279.49	-0.94	-49.71
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986483	1	37	0.0	-48.13	309.12	0.61	-47.52
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC(F)F)CCOC1	REAL250004986484	0	34	0.0	-73.29	288.59	-2.63	-75.92
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]1	REAL250004986485	0	36	0.0	-60.84	298.54	0.70	-60.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC(OC)C1	REAL250004986486	0	34	0.0	-57.79	291.50	-1.24	-59.03
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[C@H](O)C1	REAL250004986487	1	31	0.0	-55.84	269.51	-4.79	-60.63
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(F)F)[NH2+]C1	REAL250004986488	0	36	0.0	-42.76	293.86	0.89	-41.87
O=C([N-]S(=O)(=O)CC(F)F)C12COC(C[NH2+]1)C2	REAL250004986490	0	29	0.0	-51.42	257.98	-2.64	-54.06
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CCC12CCC2	REAL250004986491	0	37	0.0	-64.53	292.42	1.02	-63.51
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986492	0	30	0.0	-70.43	261.22	-1.48	-71.91
[NH3+][C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986493	1	39	0.0	-48.33	316.77	0.67	-47.66
O=C([N-]S(=O)(=O)CC(F)F)C1=CCC[NH2+]C1	REAL250004986495	0	28	0.0	-70.41	250.89	-0.44	-70.85
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CC2=CNN=C21	REAL250004986496	0	31	0.0	-69.20	276.83	-1.89	-71.09
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986497	0	34	0.0	-85.21	282.12	-0.50	-85.71
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1CCCC1	REAL250004986498	0	39	0.0	-46.02	317.93	0.94	-45.08
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1CCC[NH2+]C1	REAL250004986499	0	30	0.0	-65.66	259.43	-0.51	-66.17
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC=C1	REAL250004986500	0	27	0.0	-48.93	262.47	-1.23	-50.16
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986501	0	31	0.0	-73.18	277.03	-0.85	-74.03
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004986502	0	34	0.0	-64.65	289.86	0.75	-63.90
O=C([N-]S(=O)(=O)CC(F)F)C12CC(C[NH2+]1)CCC2	REAL250004986503	0	34	0.0	-47.88	275.80	0.45	-47.43
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986505	0	34	0.0	-62.34	284.26	-0.71	-63.05
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CO1	REAL250004986506	0	27	0.0	-55.45	256.82	-2.19	-57.64
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986507	0	37	0.0	-42.05	308.26	1.54	-40.51
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004986508	0	34	0.0	-44.08	283.73	0.75	-43.33
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC(F)F)C1CCCCC1	REAL250004986509	0	39	0.0	-43.96	309.44	0.85	-43.11
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986510	0	33	0.0	-66.13	280.29	0.11	-66.02
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986511	0	36	0.0	-75.49	291.38	0.03	-75.46
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986512	0	34	0.0	-42.07	292.87	1.04	-41.03
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC(F)(F)C1	REAL250004986514	1	30	0.0	-55.37	271.97	-0.94	-56.31
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986515	1	31	0.0	-54.09	275.13	-3.01	-57.10
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC[NH2+]CC1	REAL250004986516	0	37	0.0	-64.04	303.09	1.06	-62.98
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986518	1	34	0.0	-50.56	288.99	-2.27	-52.83
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986519	0	33	0.0	-46.15	269.71	0.24	-45.91
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCSC1	REAL250004986520	0	31	0.0	-43.23	274.60	-0.95	-44.18
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986521	0	33	0.0	-66.02	280.29	0.11	-65.91
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986522	0	27	0.0	-78.20	263.01	-1.90	-80.10
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004986523	0	30	0.0	-44.57	265.58	-0.91	-45.48
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004986524	0	30	0.0	-44.53	265.57	-0.91	-45.44
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986525	0	30	0.0	-43.79	267.03	-0.18	-43.97
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]C1	REAL250004986526	0	31	0.0	-63.30	274.21	-0.55	-63.85
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986527	0	36	0.0	-64.14	295.15	0.49	-63.65
C=CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]CC1	REAL250004986528	0	37	0.0	-69.63	294.25	0.71	-68.92
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CCCC2)C[NH2+]1	REAL250004986529	0	37	0.0	-45.48	302.47	1.13	-44.35
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]1	REAL250004986530	0	33	0.0	-45.93	274.38	0.32	-45.61
O=C(C[NH2+]CCC(F)(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004986531	0	29	0.0	-50.05	279.98	0.03	-50.02
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004986532	0	37	0.0	-46.94	301.46	1.13	-45.81
O=C([N-]S(=O)(=O)CC(F)F)C1CCC2(CCC2)C[NH2+]1	REAL250004986533	0	37	0.0	-43.25	304.25	1.43	-41.82
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC=C1	REAL250004986534	0	27	0.0	-52.64	255.20	-2.26	-54.90
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004986535	0	37	0.0	-68.55	314.41	1.61	-66.94
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC2CCC1C2	REAL250004986536	1	37	0.0	-50.35	298.16	0.52	-49.83
CC1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)[NH2+]C1	REAL250004986537	0	33	0.0	-43.74	280.86	0.29	-43.45
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986538	0	29	0.0	-55.90	272.70	-2.30	-58.20
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986539	1	32	0.0	-53.39	265.88	-1.34	-54.73
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CCC2)C[NH2+]1	REAL250004986540	0	34	0.0	-45.11	288.55	0.67	-44.44
O=C([N-]S(=O)(=O)CC(F)F)C1(CF)CC[NH2+]C1	REAL250004986541	0	30	0.0	-56.86	265.35	-0.41	-57.27
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)[NH2+]C1	REAL250004986542	0	33	0.0	-48.99	273.34	0.07	-48.92
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986543	0	37	0.0	-60.38	295.79	0.96	-59.42
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC(C(F)F)C1	REAL250004986544	1	30	0.0	-54.83	273.66	-1.13	-55.96
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986545	0	30	0.0	-70.84	273.23	-3.09	-73.93
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]CCC12CC2	REAL250004986546	0	31	0.0	-47.13	269.45	0.36	-46.77
O=C([N-]S(=O)(=O)CC(F)F)C1(C2=CC[NH2+]CC2)CC1	REAL250004986547	0	35	0.0	-75.50	302.93	1.38	-74.12
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986548	0	36	0.0	-85.10	298.44	-0.07	-85.17
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCCCC1	REAL250004986549	1	36	0.0	-54.15	274.73	-0.06	-54.21
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC[NH2+]CC1	REAL250004986550	0	39	0.0	-55.46	305.35	1.02	-54.44
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004986551	0	34	0.0	-49.44	276.24	0.60	-48.84
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986553	0	31	0.0	-72.19	276.86	-0.89	-73.08
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986554	0	30	0.0	-71.46	268.92	-1.28	-72.74
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986556	0	33	0.0	-75.85	287.76	-0.51	-76.36
C#CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]CC1	REAL250004986557	0	35	0.0	-59.48	294.99	1.43	-58.05
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986558	0	30	0.0	-73.02	265.59	-1.36	-74.38
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004986559	0	30	0.0	-57.82	260.80	-1.54	-59.36
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)CC(F)F)C2	REAL250004986560	0	35	0.0	-78.99	301.99	-2.12	-81.11
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986561	1	29	0.0	-42.15	269.64	-2.34	-44.49
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)CC(F)F	REAL250004986562	0	37	0.0	-62.16	309.07	1.48	-60.68
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC12CCC2	REAL250004986563	0	34	0.0	-66.13	297.70	-0.09	-66.22
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)[NH2+]1	REAL250004986564	0	33	0.0	-41.76	280.54	0.47	-41.29
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986565	0	34	0.0	-48.77	276.46	0.15	-48.62
O=C([N-]S(=O)(=O)CC(F)F)C12CC1CC[NH2+]CC2	REAL250004986566	0	34	0.0	-75.20	280.21	1.20	-74.00
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(C1)CCC[NH2+]2	REAL250004986568	0	34	0.0	-66.52	284.31	0.39	-66.13
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986569	0	32	0.0	-67.66	276.40	-0.94	-68.60
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986570	0	30	0.0	-68.26	266.88	-1.03	-69.29
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC2CC21	REAL250004986571	1	34	0.0	-55.62	283.11	-0.28	-55.90
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004986572	0	33	0.0	-80.27	299.87	0.41	-79.86
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986573	0	33	0.0	-71.49	280.19	-0.84	-72.33
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC[NH2+]C1	REAL250004986576	0	33	0.0	-69.07	280.01	-0.02	-69.09
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986577	0	33	0.0	-44.94	281.96	0.03	-44.91
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986578	0	33	0.0	-44.84	281.96	0.04	-44.80
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCO1	REAL250004986579	0	31	0.0	-54.31	269.71	-2.70	-57.01
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC=CC1	REAL250004986580	1	28	0.0	-55.58	252.44	-1.48	-57.06
O=C([N-]S(=O)(=O)CC(F)F)C1=NOC2=C1C[NH2+]CC2	REAL250004986581	0	30	0.0	-72.96	273.70	-0.73	-73.69
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986582	0	35	0.0	-59.21	289.66	-0.13	-59.34
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCC[NH2+]1	REAL250004986583	0	36	0.0	-61.76	291.72	0.78	-60.98
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CCC2)CC[NH2+]1	REAL250004986584	0	37	0.0	-44.50	304.59	1.40	-43.10
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCC1	REAL250004986585	1	33	0.0	-49.83	279.46	-0.42	-50.25
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986586	1	36	0.0	-49.70	304.67	-0.06	-49.76
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC2(CCC2)C1	REAL250004986587	1	37	0.0	-50.06	313.03	0.74	-49.32
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986588	0	37	0.0	-49.41	290.71	-0.05	-49.46
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2(CCC2)C1	REAL250004986590	0	37	0.0	-61.35	309.83	0.33	-61.02
O=C([N-]S(=O)(=O)CC(F)F)C1(CF)CC[NH2+]CC1	REAL250004986591	0	33	0.0	-52.22	278.08	-0.04	-52.26
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)CC(F)F)(CC1)CC2	REAL250004986592	0	37	0.0	-86.93	300.13	-0.12	-87.05
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]CCC12CCC2	REAL250004986594	0	34	0.0	-47.97	284.63	0.53	-47.44
C[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[C@@H]([NH3+])C1	REAL250004986595	0	33	0.0	-69.89	280.46	-0.97	-70.86
O=C([N-]S(=O)(=O)CC(F)F)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004986596	0	35	0.0	-74.65	287.73	1.20	-73.45
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986597	1	36	0.0	-50.84	312.29	-1.71	-52.55
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986598	1	33	0.0	-50.89	292.02	-2.46	-53.35
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986599	0	33	0.0	-45.81	281.85	-0.02	-45.83
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CO1	REAL250004986600	0	31	0.0	-72.33	273.84	-3.08	-75.41
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986601	0	30	0.0	-56.43	274.70	0.01	-56.42
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986602	0	33	0.0	-69.75	277.22	0.19	-69.56
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986603	1	35	0.0	-46.42	285.85	-0.47	-46.89
O=C([N-]S(=O)(=O)CC(F)F)C1CC(F)(F)CC[NH2+]1	REAL250004986605	0	30	0.0	-47.00	271.47	-0.17	-47.17
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2CCC1C2	REAL250004986606	0	37	0.0	-58.03	294.95	-0.11	-58.14
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986607	0	33	0.0	-71.50	280.17	-0.83	-72.33
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986608	0	34	0.0	-78.50	289.91	-1.54	-80.04
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CC12CCCC2	REAL250004986609	0	37	0.0	-64.04	298.01	0.75	-63.29
O=C([N-]S(=O)(=O)CC(F)F)C(F)C1CC[NH2+]CC1	REAL250004986611	0	33	0.0	-66.00	281.35	0.24	-65.76
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986612	0	36	0.0	-80.65	290.32	-0.37	-81.02
[NH3+]C1CCCN(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=O	REAL250004986613	0	34	0.0	-74.79	297.45	-2.04	-76.83
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986616	0	29	0.0	-85.50	273.42	-2.09	-87.59
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986617	0	37	0.0	-59.89	272.05	0.36	-59.53
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C[C@@H]2O1	REAL250004986618	0	35	0.0	-41.30	294.79	-0.87	-42.17
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NO1	REAL250004986619	1	26	0.0	-85.84	254.92	-2.85	-88.69
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@@H]2CC[C@@H](C2)C1	REAL250004986620	1	37	0.0	-51.18	290.51	0.42	-50.76
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986621	0	30	0.0	-64.27	262.33	-1.55	-65.82
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986622	0	36	0.0	-59.65	296.01	0.05	-59.60
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CC2)CC[NH2+]C1	REAL250004986623	0	34	0.0	-65.58	282.57	0.87	-64.71
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986624	0	34	0.0	-74.38	286.16	-1.35	-75.73
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986625	0	34	0.0	-46.02	272.42	-0.18	-46.20
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(C1)CC[NH2+]CC2	REAL250004986626	0	37	0.0	-77.87	304.29	1.23	-76.64
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]CCC1C1CC1	REAL250004986627	0	34	0.0	-49.53	288.77	0.87	-48.66
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@@H]12	REAL250004986630	0	28	0.0	-71.72	257.09	-1.35	-73.07
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2CCC(C2)C1	REAL250004986631	1	37	0.0	-56.65	279.20	-0.13	-56.78
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]C1	REAL250004986632	1	31	0.0	-58.28	275.37	-0.57	-58.85
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004986633	0	33	0.0	-72.85	298.02	-1.19	-74.04
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986634	0	34	0.0	-68.49	291.92	-1.50	-69.99
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)CC(F)F)CO1	REAL250004986635	0	34	0.0	-75.63	292.97	-2.37	-78.00
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986636	0	35	0.0	-45.40	292.74	-0.37	-45.77
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004986637	0	31	0.0	-52.47	265.90	-1.28	-53.75
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986638	0	27	0.0	-72.65	259.17	-3.96	-76.61
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NN1	REAL250004986638	1	27	0.0	-88.47	259.07	-3.96	-92.43
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986639	0	33	0.0	-41.66	277.52	0.49	-41.17
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004986640	0	34	0.0	-72.11	283.36	0.38	-71.73
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986641	0	32	0.0	-45.20	270.74	-1.13	-46.33
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986642	0	32	0.0	-45.17	270.74	-1.13	-46.30
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986643	0	33	0.0	-41.60	277.51	0.49	-41.11
CC12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)[NH2+]C2	REAL250004986644	0	31	0.0	-51.36	273.00	-0.35	-51.71
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986646	0	35	0.0	-46.75	292.61	-0.51	-47.26
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986647	0	33	0.0	-53.59	277.17	0.20	-53.39
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CCC2)CC[NH2+]C1	REAL250004986648	0	37	0.0	-68.39	299.12	0.99	-67.40
[NH3+]C(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986649	1	29	0.0	-54.40	276.12	-1.34	-55.74
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C(C[NH3+])S1	REAL250004986650	1	29	0.0	-83.60	280.78	-2.55	-86.15
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]C2	REAL250004986651	0	31	0.0	-71.17	270.38	0.02	-71.15
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC[NH2+]C1	REAL250004986652	0	34	0.0	-59.90	290.43	0.36	-59.54
CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]C1	REAL250004986653	0	36	0.0	-46.29	285.40	1.33	-44.96
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CCC[NH2+]2)CC1	REAL250004986654	0	34	0.0	-48.17	287.54	1.12	-47.05
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986655	0	31	0.0	-47.93	260.51	-3.15	-51.08
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986656	0	30	0.0	-62.77	260.31	-1.41	-64.18
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC[NH2+]C1	REAL250004986657	0	36	0.0	-71.43	292.05	0.27	-71.16
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC=CCC1	REAL250004986658	1	34	0.0	-50.37	286.41	0.24	-50.13
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCSCC1	REAL250004986659	1	31	0.0	-47.44	266.56	0.20	-47.24
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)OC2	REAL250004986660	0	29	0.0	-77.27	263.21	-3.67	-80.94
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(C1)CC[NH2+]C2	REAL250004986663	0	34	0.0	-73.65	289.61	0.60	-73.05
O=C([N-]S(=O)(=O)CC(F)F)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004986664	0	37	0.0	-61.95	296.03	1.22	-60.73
[NH3+]CC1=NC(CC(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004986665	0	29	0.0	-66.21	283.90	-2.39	-68.60
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004986666	1	26	0.0	-82.33	264.18	-3.06	-85.39
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986667	0	30	0.0	-73.45	276.96	-2.11	-75.56
[NH3+]CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986668	0	39	0.0	-60.75	315.74	1.39	-59.36
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986669	0	38	0.0	-59.19	303.83	0.35	-58.84
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(C1)CCC[NH2+]C2	REAL250004986672	0	37	0.0	-76.95	303.99	1.25	-75.70
CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]C1	REAL250004986673	0	33	0.0	-57.78	275.60	-0.18	-57.96
O=C([N-]S(=O)(=O)CC(F)F)C1CC1C1CCC[NH2+]C1	REAL250004986674	0	37	0.0	-76.20	311.47	1.65	-74.55
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986675	0	29	0.0	-71.49	258.08	-1.87	-73.36
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NO1	REAL250004986676	0	29	0.0	-89.47	276.43	-2.08	-91.55
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986677	0	30	0.0	-52.36	261.46	-1.01	-53.37
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CN=C1	REAL250004986678	0	32	0.0	-45.72	287.15	-1.20	-46.92
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986679	0	31	0.0	-61.35	267.54	-1.19	-62.54
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004986680	0	31	0.0	-75.11	266.76	-0.10	-75.21
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CO1	REAL250004986681	0	31	0.0	-72.63	272.91	-3.09	-75.72
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC([NH3+])CCO1	REAL250004986682	0	34	0.0	-62.57	285.67	-2.48	-65.05
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@H]12	REAL250004986683	0	34	0.0	-63.23	281.36	-0.21	-63.44
O=C([N-]S(=O)(=O)CC(F)F)C1=CC[NH2+]CCC1	REAL250004986684	0	31	0.0	-73.14	265.70	0.21	-72.93
O=C([N-]S(=O)(=O)CC(F)F)C1CC[NH2+]C12CCC2	REAL250004986685	0	34	0.0	-60.03	282.62	0.44	-59.59
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC([NH3+])C1	REAL250004986686	0	30	0.0	-71.07	263.41	-1.56	-72.63
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986687	0	31	0.0	-72.12	273.83	-0.66	-72.78
CC1(C)C[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986688	0	39	0.0	-66.55	304.32	1.01	-65.54
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004986689	0	32	0.0	-49.14	271.30	-2.11	-51.25
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004986690	0	34	0.0	-69.44	286.64	-0.47	-69.91
O=C([N-]S(=O)(=O)CC(F)F)C1=COC2=C1C[NH2+]C2	REAL250004986691	1	28	0.0	-73.64	263.43	-0.87	-74.51
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)CC(F)F)C21	REAL250004986692	0	34	0.0	-71.14	288.84	-0.21	-71.35
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986693	0	33	0.0	-57.94	276.79	-0.15	-58.09
CC1(C)COC(C(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]1	REAL250004986694	0	34	0.0	-64.59	288.07	-0.58	-65.17
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004986695	0	33	0.0	-70.30	281.60	-0.93	-71.23
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC=CC1	REAL250004986696	0	31	0.0	-60.42	266.83	-0.16	-60.58
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CC1C[NH2+]C2	REAL250004986697	0	34	0.0	-74.85	276.29	0.61	-74.24
O=C([N-]S(=O)(=O)CC(F)F)C1CC[NH2+]C12CC2	REAL250004986698	0	31	0.0	-59.27	271.42	-0.09	-59.36
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986699	0	36	0.0	-63.45	297.94	0.41	-63.04
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986700	0	30	0.0	-79.62	268.49	-1.35	-80.97
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986701	0	30	0.0	-72.89	271.65	-1.27	-74.16
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]C2(CCC2)CO1	REAL250004986702	0	35	0.0	-64.70	297.10	-0.04	-64.74
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@H]12	REAL250004986703	0	28	0.0	-80.23	255.85	-1.32	-81.55
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986704	0	30	0.0	-40.75	274.48	-0.12	-40.87
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)F)C2	REAL250004986705	0	34	0.0	-55.30	281.56	-0.41	-55.71
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCOC1	REAL250004986706	1	34	0.0	-50.79	285.52	-2.09	-52.88
[NH3+]CCN1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986707	0	38	0.0	-85.06	313.73	-2.65	-87.71
O=C([N-]S(=O)(=O)CC(F)F)C1C=CC[NH2+]C1	REAL250004986708	0	28	0.0	-61.82	251.06	-0.64	-62.46
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986710	1	31	0.0	-43.52	268.02	-1.66	-45.18
[NH3+]CC12CCC(C(=O)[N-]S(=O)(=O)CC(F)F)(CO1)C2	REAL250004986711	0	35	0.0	-81.49	298.56	-2.18	-83.67
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004986712	0	31	0.0	-45.02	263.41	0.01	-45.01
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986713	0	34	0.0	-47.35	292.66	-1.29	-48.64
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986714	0	34	0.0	-45.31	296.11	-1.14	-46.45
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC2CC2C1	REAL250004986715	1	34	0.0	-52.90	284.22	0.37	-52.53
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004986716	0	30	0.0	-84.85	282.04	-2.28	-87.13
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]1	REAL250004986717	0	30	0.0	-62.36	262.04	-0.56	-62.92
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986718	0	32	0.0	-68.15	292.11	-1.75	-69.90
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CC1	REAL250004986719	0	30	0.0	-50.32	286.56	-1.91	-52.23
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986720	0	32	0.0	-42.44	290.49	-1.82	-44.26
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986721	0	30	0.0	-58.12	283.32	-1.75	-59.87
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1CCC[NH2+]1	REAL250004986722	0	30	0.0	-41.59	279.88	-1.05	-42.64
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986723	0	29	0.0	-66.30	278.44	-2.41	-68.71
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986724	1	26	0.0	-46.95	256.11	-3.16	-50.11
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986725	1	32	0.0	-46.26	291.06	-1.48	-47.74
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986726	0	32	0.0	-71.44	299.93	-1.61	-73.05
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986727	1	29	0.0	-44.40	275.72	-2.48	-46.88
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986729	0	26	0.0	-44.02	257.12	-1.87	-45.89
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986731	0	29	0.0	-55.82	278.68	-1.32	-57.14
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986732	0	29	0.0	-43.57	274.08	-2.34	-45.91
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1CC[NH2+]C1	REAL250004986733	0	30	0.0	-57.83	279.69	-1.12	-58.95
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986734	0	32	0.0	-40.42	295.97	-0.50	-40.92
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986735	0	30	0.0	-40.46	288.79	-0.31	-40.77
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986736	1	26	0.0	-46.72	256.49	-3.21	-49.93
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986737	0	29	0.0	-42.96	273.99	-1.35	-44.31
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986738	1	32	0.0	-46.27	291.06	-1.48	-47.75
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)[C@@H]1CCC[NH2+]1	REAL250004986739	0	30	0.0	-42.43	281.06	-1.10	-43.53
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986740	1	26	0.0	-46.72	256.50	-3.22	-49.94
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986741	1	32	0.0	-46.65	289.75	-1.80	-48.45
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986742	0	29	0.0	-42.36	278.81	-1.02	-43.38
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)C1	REAL250004986743	0	30	0.0	-65.36	284.08	-2.05	-67.41
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986744	1	32	0.0	-46.32	296.45	-1.65	-47.97
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986745	0	29	0.0	-42.82	274.00	-1.36	-44.18
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986746	0	29	0.0	-61.73	274.33	-2.51	-64.24
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986747	0	29	0.0	-43.54	274.08	-2.34	-45.88
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986748	0	29	0.0	-44.80	274.08	-2.34	-47.14
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CCC1	REAL250004986749	1	30	0.0	-48.61	280.67	-1.87	-50.48
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986750	0	30	0.0	-62.66	290.74	-2.72	-65.38
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986751	0	32	0.0	-65.16	296.40	-1.67	-66.83
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986752	0	32	0.0	-59.96	289.00	-2.02	-61.98
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986753	1	29	0.0	-45.08	274.94	-2.40	-47.48
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)C[NH2+]C1	REAL250004986755	0	30	0.0	-55.60	281.69	-1.46	-57.06
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986756	0	30	0.0	-61.36	289.31	-2.98	-64.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986757	0	28	0.0	-44.16	284.55	-0.52	-44.68
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986758	0	32	0.0	-41.06	295.69	-0.53	-41.59
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986759	0	32	0.0	-56.71	296.07	-0.64	-57.35
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986760	0	32	0.0	-44.17	290.27	-0.66	-44.83
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)C1	REAL250004986761	0	30	0.0	-64.39	282.67	-2.02	-66.41
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986762	0	32	0.0	-62.99	290.62	-1.89	-64.88
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1CC1	REAL250004986763	1	30	0.0	-47.94	282.49	-1.68	-49.62
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986764	0	32	0.0	-67.97	295.61	-1.89	-69.86
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986765	0	29	0.0	-42.78	274.00	-1.36	-44.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CC1	REAL250004986766	0	30	0.0	-47.83	284.73	-0.42	-48.25
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1=CC[NH2+]C1	REAL250004986767	0	28	0.0	-64.86	274.16	-1.30	-66.16
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986768	1	30	0.0	-45.91	288.18	-1.88	-47.79
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986771	0	32	0.0	-53.68	300.36	-0.47	-54.15
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986772	0	29	0.0	-67.32	284.90	-2.37	-69.69
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986778	0	32	0.0	-42.58	292.53	-1.54	-44.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986779	0	32	0.0	-43.84	292.54	-1.54	-45.38
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986781	1	32	0.0	-45.44	296.44	-1.64	-47.08
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986782	0	27	0.0	-63.27	267.28	-2.44	-65.71
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250004986783	0	31	0.0	-65.86	294.45	-5.16	-71.02
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986784	1	28	0.0	-47.50	272.52	-5.98	-53.48
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986785	1	31	0.0	-45.88	290.97	-5.17	-51.05
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986787	0	28	0.0	-44.33	273.14	-4.63	-48.96
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986789	0	31	0.0	-55.84	294.70	-4.08	-59.92
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986790	0	31	0.0	-44.10	290.11	-5.10	-49.20
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986791	1	28	0.0	-47.20	272.52	-5.98	-53.18
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986792	0	31	0.0	-43.07	290.00	-4.12	-47.19
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986793	1	28	0.0	-47.50	272.52	-5.98	-53.48
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986794	0	31	0.0	-42.85	294.82	-3.78	-46.63
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986795	0	31	0.0	-43.08	290.02	-4.13	-47.21
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986796	0	31	0.0	-61.65	290.35	-5.27	-66.92
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986797	0	31	0.0	-44.67	290.11	-5.10	-49.77
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986798	0	31	0.0	-44.08	290.11	-5.10	-49.18
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986799	1	31	0.0	-45.50	290.96	-5.17	-50.67
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986800	0	31	0.0	-43.07	290.02	-4.12	-47.19
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250004986804	0	29	0.0	-63.29	283.29	-5.20	-68.49
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986805	1	36	0.0	-50.79	300.69	-1.32	-52.11
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986806	1	36	0.0	-49.32	300.70	-1.32	-50.64
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986807	0	36	0.0	-48.84	300.11	-0.89	-49.73
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004986808	0	34	0.0	-45.45	286.67	-0.36	-45.81
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986809	0	36	0.0	-49.11	301.13	-0.93	-50.04
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004986810	0	38	0.0	-81.70	309.96	-0.44	-82.14
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004986811	0	37	0.0	-42.65	302.04	0.49	-42.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004986812	0	35	0.0	-78.11	296.70	-0.82	-78.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCCC1	REAL250004986813	0	37	0.0	-49.01	300.04	0.31	-48.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004986814	0	35	0.0	-51.47	290.03	-0.07	-51.54
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004986816	0	32	0.0	-50.87	276.71	-0.89	-51.76
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004986817	0	35	0.0	-47.26	291.54	-0.30	-47.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004986818	0	38	0.0	-72.26	308.46	0.66	-71.60
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986819	1	34	0.0	-51.81	295.32	-1.21	-53.02
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986820	0	39	0.0	-48.87	321.60	-0.11	-48.98
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986821	0	39	0.0	-49.16	322.63	-0.15	-49.31
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004986822	0	37	0.0	-64.27	308.19	0.45	-63.82
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986823	0	34	0.0	-57.71	286.12	-0.64	-58.35
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004986824	0	35	0.0	-75.42	291.31	0.25	-75.17
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986825	0	33	0.0	-72.97	278.18	-1.87	-74.84
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986826	0	39	0.0	-71.83	308.55	-1.10	-72.93
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004986827	0	37	0.0	-62.86	302.01	-0.40	-63.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004986828	1	37	0.0	-62.80	324.87	-0.47	-63.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004986829	0	31	0.0	-55.05	272.63	-2.02	-57.07
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986830	0	33	0.0	-65.97	276.53	-2.01	-67.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004986831	0	32	0.0	-82.49	280.31	-1.50	-83.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004986832	0	34	0.0	-51.75	288.18	-1.09	-52.84
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)[NH3+]	REAL250004986833	0	39	0.0	-65.44	305.06	-0.25	-65.69
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004986834	1	34	0.0	-56.69	303.37	-1.25	-57.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004986835	0	37	0.0	-73.82	300.97	-0.86	-74.68
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004986836	0	38	0.0	-74.36	315.00	0.68	-73.68
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC[NH2+]1	REAL250004986837	0	37	0.0	-47.53	299.40	0.18	-47.35
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004986838	0	34	0.0	-65.96	291.41	-0.38	-66.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004986839	0	31	0.0	-80.80	285.25	-2.15	-82.95
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986841	0	34	0.0	-73.33	290.72	-2.48	-75.81
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004986842	0	34	0.0	-46.99	287.82	-1.26	-48.25
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004986843	0	35	0.0	-86.34	301.41	-0.79	-87.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004986844	1	38	0.0	-54.08	311.66	-0.18	-54.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004986845	0	36	0.0	-86.01	313.89	0.81	-85.20
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986846	0	37	0.0	-61.40	302.85	0.16	-61.24
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004986847	0	34	0.0	-76.55	291.53	-1.37	-77.92
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004986848	0	34	0.0	-56.96	290.08	-0.61	-57.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004986849	0	35	0.0	-51.46	292.92	-3.32	-54.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004986851	0	34	0.0	-40.75	283.37	-1.41	-42.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004986852	0	37	0.0	-72.67	304.70	-0.88	-73.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004986853	0	37	0.0	-54.73	294.85	-0.86	-55.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004986854	0	37	0.0	-63.36	298.18	-1.06	-64.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004986855	0	37	0.0	-72.69	306.40	-0.84	-73.53
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC[NH2+]1	REAL250004986856	0	37	0.0	-66.69	305.08	0.17	-66.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004986857	0	31	0.0	-63.27	270.42	-1.92	-65.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004986858	0	36	0.0	-64.56	296.06	0.22	-64.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004986859	0	38	0.0	-44.38	318.62	1.06	-43.32
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004986860	0	38	0.0	-47.43	308.56	0.31	-47.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004986861	0	35	0.0	-60.60	291.84	-1.80	-62.40
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004986862	0	32	0.0	-47.83	274.66	-0.34	-48.17
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004986863	0	38	0.0	-76.78	319.95	0.78	-76.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004986864	0	32	0.0	-46.79	273.11	-2.12	-48.91
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)OC(C[NH3+])=C1	REAL250004986866	0	34	0.0	-84.79	303.87	-1.50	-86.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004986867	0	34	0.0	-50.85	297.09	-2.02	-52.87
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004986868	0	37	0.0	-58.39	319.14	0.92	-57.47
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004986869	0	38	0.0	-62.36	315.54	0.78	-61.58
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004986870	1	30	0.0	-61.97	275.87	-5.66	-67.63
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004986871	0	31	0.0	-64.20	281.88	-1.81	-66.01
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004986872	0	38	0.0	-63.96	306.85	0.36	-63.60
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986873	0	38	0.0	-60.48	320.86	0.66	-59.82
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004986874	0	32	0.0	-45.62	270.28	-0.68	-46.30
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986875	0	37	0.0	-61.50	306.24	-0.01	-61.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004986876	0	35	0.0	-44.64	281.11	0.72	-43.92
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004986877	0	35	0.0	-64.42	285.18	-0.43	-64.85
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004986878	0	35	0.0	-49.52	290.95	0.26	-49.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004986879	0	31	0.0	-47.11	266.93	-1.12	-48.23
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004986880	0	34	0.0	-70.79	285.11	-0.57	-71.36
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004986883	0	34	0.0	-91.03	303.04	-0.27	-91.30
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004986884	0	34	0.0	-65.49	285.00	-0.58	-66.07
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986885	1	33	0.0	-49.27	277.10	-1.59	-50.86
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986886	1	36	0.0	-49.15	299.99	-1.28	-50.43
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004986887	0	33	0.0	-75.76	286.00	-1.73	-77.49
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986890	0	39	0.0	-47.01	317.31	0.72	-46.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004986892	0	39	0.0	-79.64	328.99	-0.17	-79.81
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004986894	1	34	0.0	-50.44	285.73	-1.50	-51.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004986895	0	34	0.0	-82.29	303.05	-0.28	-82.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004986896	0	36	0.0	-77.48	307.50	-0.95	-78.43
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004986901	0	37	0.0	-68.29	302.80	0.17	-68.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004986902	0	32	0.0	-48.15	275.23	-0.46	-48.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004986903	1	34	0.0	-47.75	287.82	-1.02	-48.77
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986904	1	36	0.0	-49.01	297.70	-1.21	-50.22
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004986905	0	31	0.0	-62.10	266.80	-1.29	-63.39
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004986906	0	38	0.0	-64.74	312.29	0.78	-63.96
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004986907	0	31	0.0	-70.72	280.42	-5.45	-76.17
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004986908	0	36	0.0	-68.19	297.49	-2.63	-70.82
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004986909	0	34	0.0	-46.71	296.55	0.42	-46.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004986910	0	37	0.0	-67.49	299.19	-1.08	-68.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004986911	0	34	0.0	-56.91	296.42	0.13	-56.78
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986913	0	33	0.0	-44.67	282.04	-0.63	-45.30
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986914	0	36	0.0	-56.92	303.59	-0.06	-56.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004986915	0	31	0.0	-44.95	275.89	-0.47	-45.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004986916	0	34	0.0	-46.12	285.10	-0.31	-46.43
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986917	1	34	0.0	-54.76	306.79	-1.35	-56.11
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986918	1	33	0.0	-51.33	278.16	-1.64	-52.97
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004986919	0	31	0.0	-46.94	268.59	-1.29	-48.23
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004986921	0	34	0.0	-45.81	284.09	-0.27	-46.08
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986922	1	34	0.0	-52.55	306.78	-1.35	-53.90
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986923	1	33	0.0	-49.89	276.85	-1.97	-51.86
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986924	1	36	0.0	-51.32	295.14	-0.96	-52.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004986925	0	32	0.0	-74.86	278.87	-0.53	-75.39
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004986926	0	34	0.0	-46.19	286.27	-0.30	-46.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004986927	0	32	0.0	-65.02	277.00	-1.76	-66.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004986928	0	31	0.0	-69.42	270.17	-2.16	-71.58
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986929	1	33	0.0	-51.01	282.51	-1.77	-52.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004986930	1	29	0.0	-45.63	266.95	-1.29	-46.92
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986931	1	34	0.0	-53.45	294.69	-3.47	-56.92
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986932	1	36	0.0	-51.05	304.01	-0.99	-52.04
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004986934	0	37	0.0	-70.33	301.74	0.20	-70.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004986935	0	37	0.0	-57.61	298.84	-0.16	-57.77
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004986936	0	37	0.0	-49.95	298.82	0.07	-49.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004986937	0	34	0.0	-62.42	285.66	-0.88	-63.30
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC[NH2+]C1	REAL250004986938	0	37	0.0	-57.47	300.24	0.43	-57.04
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004986940	0	37	0.0	-80.74	304.69	-0.87	-81.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004986941	0	37	0.0	-63.13	299.21	-1.08	-64.21
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986942	0	36	0.0	-45.25	292.34	-1.03	-46.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004986944	1	31	0.0	-52.21	267.77	-2.03	-54.24
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004986945	1	32	0.0	-45.19	275.23	-2.66	-47.85
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004986946	0	34	0.0	-47.41	284.52	-0.53	-47.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004986947	0	35	0.0	-47.21	294.14	-1.95	-49.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004986948	1	32	0.0	-44.11	276.07	-2.71	-46.82
CN1C=CN=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004986950	0	31	0.0	-66.29	276.80	-2.84	-69.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004986951	0	36	0.0	-67.85	298.86	-1.35	-69.20
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986952	0	33	0.0	-68.26	282.47	-1.79	-70.05
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC[NH2+]1	REAL250004986953	0	38	0.0	-50.33	314.48	1.24	-49.09
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004986954	0	37	0.0	-45.06	297.12	0.11	-44.95
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004986955	0	33	0.0	-45.66	275.36	-1.84	-47.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004986957	0	31	0.0	-82.68	284.95	-2.14	-84.82
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004986958	0	35	0.0	-47.71	290.62	-0.35	-48.06
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004986959	0	31	0.0	-63.38	273.04	-1.30	-64.68
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004986960	0	36	0.0	-63.27	297.91	-3.00	-66.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004986961	0	34	0.0	-47.88	286.95	-0.75	-48.63
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004986964	0	35	0.0	-64.22	297.05	-0.20	-64.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004986966	0	36	0.0	-73.52	289.45	-1.31	-74.83
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004986967	0	35	0.0	-59.32	299.08	-0.01	-59.33
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004986968	0	31	0.0	-58.60	270.01	-1.71	-60.31
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986969	0	31	0.0	-67.22	276.46	-3.15	-70.37
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986970	0	29	0.0	-48.37	270.62	-0.64	-49.01
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004986971	0	38	0.0	-49.00	313.29	1.84	-47.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004986972	0	32	0.0	-73.54	293.38	-3.07	-76.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004986976	0	38	0.0	-57.67	317.83	-1.54	-59.21
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986977	1	39	0.0	-53.02	316.74	-0.38	-53.40
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986978	0	36	0.0	-46.05	304.15	0.30	-45.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004986979	0	34	0.0	-51.57	283.72	-0.35	-51.92
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986980	0	33	0.0	-45.26	281.74	-0.65	-45.91
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986981	0	36	0.0	-44.96	303.24	0.12	-44.84
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986982	0	34	0.0	-43.20	291.74	0.08	-43.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004986983	0	35	0.0	-74.31	296.03	-1.18	-75.49
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986984	0	37	0.0	-49.82	295.25	0.24	-49.58
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004986985	0	33	0.0	-90.68	302.59	-3.90	-94.58
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004986986	0	34	0.0	-68.77	287.73	-0.62	-69.39
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004986987	0	32	0.0	-65.60	276.15	-1.71	-67.31
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004986989	0	34	0.0	-48.60	285.81	-1.40	-50.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004986990	0	35	0.0	-49.85	290.16	-2.06	-51.91
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004986991	1	34	0.0	-50.96	292.45	-0.98	-51.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004986992	0	37	0.0	-71.48	308.41	0.27	-71.21
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986994	1	37	0.0	-50.70	316.82	-0.42	-51.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004986995	0	32	0.0	-68.11	276.15	-1.71	-69.82
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004986996	0	39	0.0	-45.12	308.66	-0.65	-45.77
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004986997	0	37	0.0	-52.83	299.90	-0.13	-52.96
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004986998	1	34	0.0	-50.28	289.92	-1.24	-51.52
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986999	0	33	0.0	-60.92	282.12	-0.76	-61.68
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987001	0	33	0.0	-47.28	278.93	-0.75	-48.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004987002	0	31	0.0	-70.97	269.77	-2.18	-73.15
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004987003	0	37	0.0	-50.08	297.86	0.22	-49.86
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004987004	0	33	0.0	-67.40	276.68	-2.02	-69.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004987006	0	34	0.0	-49.10	293.47	-0.12	-49.22
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004987007	0	37	0.0	-71.83	296.19	-0.12	-71.95
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004987008	0	37	0.0	-49.42	297.85	0.07	-49.35
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004987009	0	37	0.0	-59.97	296.13	-0.03	-60.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004987010	0	33	0.0	-73.71	298.38	-2.12	-75.83
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987011	0	36	0.0	-70.61	307.74	0.14	-70.47
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987014	1	39	0.0	-51.26	321.58	-0.47	-51.73
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004987015	0	37	0.0	-64.21	301.81	-1.04	-65.25
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004987016	0	38	0.0	-44.55	301.78	0.60	-43.95
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004987017	0	39	0.0	-47.43	309.68	-0.70	-48.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004987018	1	29	0.0	-44.77	265.05	-1.28	-46.05
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987019	0	34	0.0	-47.62	287.73	-0.62	-48.24
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004987021	1	37	0.0	-52.92	305.77	-0.83	-53.75
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004987022	1	35	0.0	-58.81	290.05	-2.96	-61.77
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987023	0	39	0.0	-46.47	313.27	-0.51	-46.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004987025	0	32	0.0	-48.09	273.26	-3.94	-52.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004987026	1	33	0.0	-52.76	276.65	-2.07	-54.83
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987027	0	34	0.0	-47.66	294.08	-3.37	-51.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004987028	0	35	0.0	-47.66	282.10	0.45	-47.21
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004987029	1	31	0.0	-52.20	269.41	-1.86	-54.06
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987030	1	37	0.0	-56.05	299.06	-0.83	-56.88
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987031	0	37	0.0	-65.31	301.49	-0.39	-65.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004987032	0	33	0.0	-47.64	293.68	-3.64	-51.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004987033	0	33	0.0	-80.50	297.03	-2.05	-82.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004987035	0	35	0.0	-79.64	296.79	-2.05	-81.69
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987036	0	33	0.0	-72.33	281.66	-2.01	-74.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004987037	0	38	0.0	-64.77	309.82	0.26	-64.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004987038	0	37	0.0	-62.68	308.42	0.53	-62.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004987039	0	31	0.0	-51.30	270.67	-0.55	-51.85
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987040	1	36	0.0	-51.33	305.04	-1.03	-52.36
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004987042	1	35	0.0	-54.05	295.10	-4.85	-58.90
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004987044	0	33	0.0	-47.39	282.27	-2.63	-50.02
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004987045	0	34	0.0	-73.92	286.47	-1.50	-75.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004987046	0	29	0.0	-69.19	260.23	-1.41	-70.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004987048	0	32	0.0	-67.85	276.44	-0.52	-68.37
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987049	1	31	0.0	-49.37	274.25	-1.99	-51.36
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004987051	0	38	0.0	-83.11	304.13	-0.34	-83.45
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004987053	0	34	0.0	-63.28	285.14	-0.61	-63.89
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004987054	0	35	0.0	-71.91	302.40	-0.82	-72.73
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004987055	0	38	0.0	-65.69	314.90	0.75	-64.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004987056	0	38	0.0	-48.76	301.65	0.35	-48.41
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004987057	0	31	0.0	-59.27	282.38	-2.25	-61.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004987058	0	38	0.0	-45.78	307.98	0.67	-45.11
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004987059	0	37	0.0	-49.08	298.62	0.02	-49.06
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004987060	0	38	0.0	-45.52	318.42	0.99	-44.53
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987063	0	37	0.0	-49.83	295.26	0.24	-49.59
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004987064	0	37	0.0	-65.65	305.83	0.01	-65.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004987065	0	31	0.0	-78.54	287.53	-1.94	-80.48
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004987066	0	34	0.0	-47.89	286.94	-0.75	-48.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004987067	0	34	0.0	-47.86	290.09	-0.92	-48.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004987068	0	34	0.0	-45.71	292.14	-0.13	-45.84
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C[NH2+]1	REAL250004987069	0	37	0.0	-48.44	301.17	0.18	-48.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004987070	0	31	0.0	-57.02	280.76	-2.31	-59.33
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)[NH2+]C1	REAL250004987071	0	37	0.0	-50.03	298.88	0.02	-50.01
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987072	0	33	0.0	-56.27	297.21	-2.32	-58.59
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987073	1	36	0.0	-51.35	290.41	-1.37	-52.72
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004987074	0	38	0.0	-45.64	314.10	0.59	-45.05
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004987075	0	34	0.0	-59.09	289.91	-0.53	-59.62
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)[NH2+]C1	REAL250004987076	0	37	0.0	-51.62	298.89	0.02	-51.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004987077	0	34	0.0	-71.86	297.76	-3.13	-74.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004987078	0	35	0.0	-47.50	293.98	0.31	-47.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004987079	0	38	0.0	-50.77	304.51	0.35	-50.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004987081	0	35	0.0	-71.90	303.61	-0.93	-72.83
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004987082	0	34	0.0	-70.31	293.44	-1.31	-71.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004987083	0	37	0.0	-77.70	313.39	-0.59	-78.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004987084	0	34	0.0	-76.13	291.17	-1.44	-77.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004987085	0	34	0.0	-61.86	285.81	-1.58	-63.44
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004987087	0	38	0.0	-64.67	318.20	0.11	-64.56
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)[NH2+]1	REAL250004987088	0	37	0.0	-43.44	306.09	0.39	-43.05
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004987089	0	38	0.0	-40.42	302.67	0.04	-40.38
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004987090	0	38	0.0	-73.34	307.56	0.75	-72.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004987091	0	38	0.0	-38.56	307.19	0.93	-37.63
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987092	0	36	0.0	-68.64	300.92	-0.98	-69.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004987093	0	34	0.0	-67.67	292.44	-1.12	-68.79
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987094	0	33	0.0	-57.97	286.42	-0.59	-58.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004987095	1	38	0.0	-53.61	308.76	-0.37	-53.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004987096	0	37	0.0	-72.67	304.70	-0.88	-73.55
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CC[NH2+]C1	REAL250004987098	0	37	0.0	-70.41	305.56	-0.09	-70.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004987099	0	37	0.0	-46.44	307.37	-0.13	-46.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004987100	0	37	0.0	-46.57	306.49	-0.00	-46.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004987101	0	35	0.0	-48.88	294.25	-2.75	-51.63
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004987102	1	32	0.0	-53.47	276.84	-1.51	-54.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004987103	0	30	0.0	-72.20	270.97	-2.48	-74.68
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987104	0	39	0.0	-59.95	314.06	-0.14	-60.09
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004987105	1	37	0.0	-55.22	299.68	-0.48	-55.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004987107	0	38	0.0	-50.82	309.15	0.49	-50.33
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004987108	0	37	0.0	-68.50	304.64	-1.00	-69.50
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987109	1	37	0.0	-53.55	316.54	-2.51	-56.06
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004987110	0	37	0.0	-47.87	307.40	-0.11	-47.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004987111	0	35	0.0	-72.73	298.32	-3.18	-75.91
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987112	0	34	0.0	-57.52	299.22	-0.03	-57.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004987113	0	37	0.0	-70.91	301.74	0.20	-70.71
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004987114	1	39	0.0	-48.73	310.17	-0.55	-49.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004987115	0	37	0.0	-73.02	305.73	-0.92	-73.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004987118	0	33	0.0	-87.57	297.94	-2.14	-89.71
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004987119	1	30	0.0	-88.45	280.47	-2.95	-91.40
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004987120	0	34	0.0	-67.48	286.58	-1.59	-69.07
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004987121	0	38	0.0	-56.62	308.15	0.98	-55.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004987122	0	38	0.0	-51.14	296.61	-0.18	-51.32
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004987123	0	38	0.0	-49.28	310.76	0.72	-48.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004987125	0	32	0.0	-70.78	281.66	-1.41	-72.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004987126	1	35	0.0	-62.04	300.91	-0.67	-62.71
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987128	0	39	0.0	-50.68	318.11	-0.58	-51.26
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004987129	0	35	0.0	-55.41	291.46	-1.21	-56.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004987130	0	31	0.0	-72.53	283.69	-4.03	-76.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004987130	1	31	0.0	-89.47	283.59	-4.02	-93.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004987131	0	37	0.0	-44.60	302.04	0.49	-44.11
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004987132	0	38	0.0	-71.73	307.68	0.33	-71.40
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987134	0	36	0.0	-48.86	296.29	-1.19	-50.05
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987135	0	36	0.0	-48.61	295.26	-1.14	-49.75
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004987136	0	37	0.0	-44.62	302.03	0.49	-44.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004987137	0	35	0.0	-49.17	298.56	-0.44	-49.61
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987138	0	39	0.0	-48.97	317.26	-0.38	-49.35
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004987139	0	37	0.0	-70.32	301.74	0.20	-70.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004987141	0	35	0.0	-71.12	295.62	-0.04	-71.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004987142	0	38	0.0	-63.09	315.99	0.29	-62.80
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004987143	0	38	0.0	-66.46	312.58	1.35	-65.11
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004987144	0	35	0.0	-52.21	286.08	-3.15	-55.36
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987145	0	33	0.0	-48.63	278.60	-1.65	-50.28
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987146	0	33	0.0	-48.89	279.64	-1.70	-50.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004987147	0	34	0.0	-60.95	285.50	-1.52	-62.47
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004987148	1	38	0.0	-53.80	311.92	0.16	-53.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004987149	0	33	0.0	-78.47	287.74	-3.71	-82.18
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004987152	0	38	0.0	-75.05	314.12	0.56	-74.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004987154	0	34	0.0	-72.33	303.71	-2.30	-74.63
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987157	1	33	0.0	-51.35	283.54	-1.81	-53.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004987158	0	37	0.0	-60.80	300.12	-0.16	-60.96
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987159	0	33	0.0	-74.00	286.15	-1.96	-75.96
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004987160	0	33	0.0	-91.41	301.98	-2.19	-93.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004987161	0	34	0.0	-47.54	286.34	-1.01	-48.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004987162	0	35	0.0	-65.39	293.05	-1.23	-66.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004987163	0	35	0.0	-76.40	292.38	-0.16	-76.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004987164	0	35	0.0	-72.60	298.34	-3.21	-75.81
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004987165	0	38	0.0	-66.10	305.76	-0.24	-66.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004987166	0	35	0.0	-73.06	290.23	0.18	-72.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004987167	0	38	0.0	-64.92	309.08	0.32	-64.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004987168	0	34	0.0	-70.63	289.40	-1.63	-72.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004987169	0	35	0.0	-75.60	301.48	-0.72	-76.32
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004987170	1	32	0.0	-74.74	287.98	-0.93	-75.67
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004987171	0	38	0.0	-45.79	294.86	0.39	-45.40
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004987172	0	37	0.0	-59.05	301.91	-0.24	-59.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004987173	0	37	0.0	-72.48	310.16	-0.98	-73.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004987174	0	35	0.0	-51.05	292.30	-0.21	-51.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004987175	0	38	0.0	-45.43	293.83	0.99	-44.44
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004987176	0	35	0.0	-61.48	296.52	-0.12	-61.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004987177	0	34	0.0	-82.10	294.06	-1.40	-83.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004987178	0	34	0.0	-72.24	295.82	-1.31	-73.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004987179	0	32	0.0	-78.92	281.21	-1.43	-80.35
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004987180	0	38	0.0	-57.18	307.06	-0.48	-57.66
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004987181	0	32	0.0	-63.66	275.60	-0.68	-64.34
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987183	1	35	0.0	-45.85	293.54	-1.76	-47.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004987184	0	35	0.0	-45.91	289.11	-0.08	-45.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004987185	1	38	0.0	-52.52	309.05	0.31	-52.21
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004987186	0	34	0.0	-85.48	307.39	-2.39	-87.87
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C[NH2+]1	REAL250004987187	0	34	0.0	-60.21	286.55	-0.62	-60.83
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004987188	0	42	0.0	-54.09	334.01	1.04	-53.05
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004987189	0	41	0.0	-41.09	324.34	-0.53	-41.62
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004987190	0	43	0.0	-41.52	335.97	1.76	-39.76
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004987191	0	38	0.0	-72.92	305.16	0.84	-72.08
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004987192	0	37	0.0	-37.35	301.12	1.52	-35.83
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004987193	0	35	0.0	-71.86	295.50	0.25	-71.61
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004987194	1	41	0.0	-50.57	316.18	1.11	-49.46
C=CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004987195	0	37	0.0	-47.98	298.09	1.37	-46.61
C=CCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004987197	0	35	0.0	-47.88	289.28	1.03	-46.85
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004987199	0	41	0.0	-46.21	327.49	0.72	-45.49
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004987200	0	35	0.0	-46.72	289.75	0.83	-45.89
C=CCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004987201	0	38	0.0	-65.45	306.69	1.77	-63.68
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004987202	0	41	0.0	-76.15	333.06	1.50	-74.65
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC	REAL250004987204	0	39	0.0	-41.41	320.68	0.92	-40.49
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004987205	0	39	0.0	-47.11	333.14	0.18	-46.93
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004987206	0	31	0.0	-81.56	292.70	-0.08	-81.64
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC	REAL250004987207	0	39	0.0	-41.33	320.68	0.92	-40.41
C=CCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004987208	0	38	0.0	-62.76	318.47	1.36	-61.40
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004987209	0	37	0.0	-59.17	307.50	1.53	-57.64
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004987210	0	43	0.0	-68.74	335.76	2.33	-66.41
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004987211	0	43	0.0	-70.97	335.93	2.36	-68.61
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004987212	0	33	0.0	-80.77	306.96	-1.61	-82.38
C=CCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004987213	0	35	0.0	-39.69	300.79	1.27	-38.42
C=CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004987214	0	41	0.0	-62.30	318.64	2.03	-60.27
C=CCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004987215	0	35	0.0	-72.56	289.38	1.38	-71.18
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004987216	1	43	0.0	-44.37	328.48	1.85	-42.52
C=CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004987218	0	39	0.0	-49.82	307.43	-0.08	-49.90
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004987219	0	40	0.0	-42.85	306.21	0.48	-42.37
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004987220	0	37	0.0	-82.35	317.30	0.96	-81.39
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004987221	0	37	0.0	-59.28	301.37	0.67	-58.61
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(=O)OCC=C	REAL250004987222	1	37	0.0	-37.86	328.00	0.19	-37.67
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004987224	0	38	0.0	-90.74	324.48	1.99	-88.75
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004987225	0	41	0.0	-55.56	327.52	0.48	-55.08
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004987226	0	38	0.0	-51.68	315.60	-0.19	-51.87
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004987227	1	37	0.0	-55.79	323.95	0.60	-55.19
C=CCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004987229	0	39	0.0	-42.62	307.04	0.66	-41.96
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004987230	0	42	0.0	-40.82	317.56	0.82	-40.00
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004987231	1	34	0.0	-50.56	302.42	-0.18	-50.74
C=CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004987232	0	37	0.0	-67.13	300.07	0.15	-66.98
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004987233	0	38	0.0	-70.30	310.19	1.85	-68.45
C=CCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004987234	0	37	0.0	-45.38	298.76	1.84	-43.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004987235	0	40	0.0	-46.89	335.69	3.35	-43.54
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004987236	0	31	0.0	-76.92	284.33	-1.06	-77.98
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004987237	0	38	0.0	-66.22	324.44	-0.32	-66.54
C=CCCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004987237	1	38	0.0	-85.63	325.62	-0.12	-85.75
C=CCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004987239	0	37	0.0	-75.05	329.78	0.71	-74.34
C=CCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004987240	0	34	0.0	-68.61	289.76	-1.52	-70.13
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004987241	0	35	0.0	-82.99	300.49	0.30	-82.69
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004987242	1	38	0.0	-52.33	310.85	0.84	-51.49
C=CCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004987243	0	36	0.0	-80.82	311.94	1.96	-78.86
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004987244	0	42	0.0	-48.05	326.88	0.71	-47.34
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004987245	0	37	0.0	-55.96	304.38	1.21	-54.75
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004987246	0	41	0.0	-72.14	335.05	2.69	-69.45
C=CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004987247	0	34	0.0	-62.62	288.29	0.55	-62.07
C=CCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004987248	0	35	0.0	-50.89	292.01	-2.25	-53.14
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004987250	0	37	0.0	-67.35	303.79	0.19	-67.16
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004987251	0	37	0.0	-45.53	292.89	0.17	-45.36
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004987252	0	37	0.0	-56.62	297.24	-0.03	-56.65
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004987253	0	40	0.0	-44.19	310.46	0.52	-43.67
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004987254	0	37	0.0	-68.44	304.63	0.26	-68.18
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004987255	0	37	0.0	-62.79	304.16	1.25	-61.54
C=CCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004987257	0	36	0.0	-58.61	294.65	1.30	-57.31
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004987258	0	38	0.0	-36.95	316.25	2.12	-34.83
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004987263	0	39	0.0	-46.50	306.62	-0.04	-46.54
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004987264	0	38	0.0	-41.92	307.64	1.38	-40.54
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004987266	0	38	0.0	-47.34	316.35	-0.39	-47.73
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004987267	0	35	0.0	-63.11	290.83	-0.84	-63.95
C=CCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004987269	0	38	0.0	-71.20	317.99	1.90	-69.30
C=CCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004987270	0	36	0.0	-55.97	298.46	-0.95	-56.92
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004987271	0	38	0.0	-56.48	301.72	-0.72	-57.20
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004987273	0	34	0.0	-79.91	301.91	-0.41	-80.32
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004987274	0	39	0.0	-48.54	321.79	-1.62	-50.16
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004987275	0	34	0.0	-45.72	296.16	-0.98	-46.70
C=CCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004987276	0	37	0.0	-52.55	317.18	2.03	-50.52
C=CCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004987277	0	38	0.0	-58.35	315.17	1.80	-56.55
C=CCCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004987278	0	41	0.0	-40.06	310.64	0.09	-39.97
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004987279	1	30	0.0	-55.53	274.93	-4.62	-60.15
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004987280	0	31	0.0	-57.97	279.95	-0.75	-58.72
C=CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004987281	0	38	0.0	-56.89	304.90	1.48	-55.41
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C=CC	REAL250004987282	0	38	0.0	-60.12	320.61	1.79	-58.33
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004987283	0	40	0.0	-67.71	310.84	0.70	-67.01
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004987285	0	37	0.0	-52.99	304.65	1.09	-51.90
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004987286	0	37	0.0	-88.72	326.37	-0.53	-89.25
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004987287	0	39	0.0	-87.71	329.87	1.58	-86.13
C=CCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004987288	0	35	0.0	-35.06	280.27	1.78	-33.28
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004987289	0	38	0.0	-82.57	323.80	-0.65	-83.22
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004987290	0	35	0.0	-58.73	283.62	0.63	-58.10
C=CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004987291	0	35	0.0	-47.18	290.03	1.33	-45.85
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004987292	0	33	0.0	-85.44	308.85	-1.52	-86.96
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004987295	0	34	0.0	-86.19	301.08	0.85	-85.34
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004987298	1	38	0.0	-39.30	321.25	2.92	-36.38
C=CCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004987299	0	39	0.0	-43.28	312.27	1.65	-41.63
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004987301	0	40	0.0	-42.28	337.04	2.38	-39.90
C=CCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004987302	0	39	0.0	-75.05	328.07	0.90	-74.15
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004987303	0	37	0.0	-40.05	315.84	1.63	-38.42
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004987304	0	34	0.0	-76.15	301.09	0.84	-75.31
C=CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004987309	0	37	0.0	-62.88	300.82	1.24	-61.64
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004987311	0	38	0.0	-63.43	311.35	1.82	-61.61
C=CCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004987312	0	36	0.0	-62.46	296.57	-1.60	-64.06
C=CCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004987313	0	37	0.0	-59.06	297.26	0.01	-59.05
C=CCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004987315	0	38	0.0	-51.56	302.06	-0.68	-52.24
C=CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004987316	1	34	0.0	-47.16	304.82	-0.23	-47.39
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004987318	1	34	0.0	-47.30	304.83	-0.23	-47.53
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004987319	0	40	0.0	-67.66	323.09	1.95	-65.71
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004987320	1	38	0.0	-42.07	315.37	3.46	-38.61
C=CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004987322	0	40	0.0	-70.33	323.26	1.98	-68.35
C=CCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004987323	0	38	0.0	-69.53	317.39	0.89	-68.64
C=CCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004987324	1	29	0.0	-40.37	266.03	-0.21	-40.58
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004987325	1	34	0.0	-46.41	293.76	-2.40	-48.81
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004987327	0	37	0.0	-49.62	300.76	1.22	-48.40
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004987328	0	37	0.0	-59.04	317.11	1.26	-57.78
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004987329	0	37	0.0	-53.42	296.88	0.90	-52.52
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004987330	0	37	0.0	-43.25	296.87	1.15	-42.10
C=CCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004987331	0	37	0.0	-49.58	298.29	1.54	-48.04
C=CCCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004987333	0	40	0.0	-64.92	338.15	2.34	-62.58
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004987335	0	37	0.0	-76.57	303.78	0.20	-76.37
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004987336	0	37	0.0	-59.15	297.24	0.01	-59.14
C=CCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004987338	0	35	0.0	-39.58	292.20	-0.88	-40.46
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004987340	1	30	0.0	-80.18	287.34	-2.27	-82.45
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004987345	0	40	0.0	-42.36	337.06	2.37	-39.99
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004987347	0	37	0.0	-42.82	322.42	0.61	-42.21
C=CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC[NH2+]1	REAL250004987349	0	38	0.0	-44.24	313.00	2.32	-41.92
C=CCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004987350	0	43	0.0	-50.59	323.27	1.26	-49.33
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004987352	0	37	0.0	-38.47	294.86	1.31	-37.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004987355	0	31	0.0	-79.57	284.02	-1.06	-80.63
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004987356	0	38	0.0	-59.38	315.29	3.15	-56.23
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004987357	0	35	0.0	-44.41	288.21	0.84	-43.57
C=CCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004987358	0	31	0.0	-56.13	271.09	-0.20	-56.33
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004987359	0	36	0.0	-60.39	296.13	-1.90	-62.29
C=CCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004987360	0	38	0.0	-41.77	320.03	0.27	-41.50
C=CCCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004987361	0	40	0.0	-61.92	333.93	-1.85	-63.77
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004987362	0	40	0.0	-42.27	337.04	2.38	-39.89
C=CCCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004987364	0	40	0.0	-37.67	326.27	2.16	-35.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004987365	0	38	0.0	-78.44	321.23	2.89	-75.55
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004987366	0	38	0.0	-70.38	315.63	2.83	-67.55
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004987367	1	43	0.0	-43.90	340.37	1.69	-42.21
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004987370	0	35	0.0	-58.73	295.11	0.91	-57.82
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004987372	0	35	0.0	-58.67	297.13	1.11	-57.56
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004987374	0	34	0.0	-70.52	292.24	0.62	-69.90
C=CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004987375	0	38	0.0	-45.96	317.12	2.19	-43.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004987376	0	32	0.0	-68.81	291.42	-1.95	-70.76
C=CCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004987380	0	42	0.0	-38.66	330.45	2.22	-36.44
C=CCCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004987381	1	37	0.0	-44.35	320.98	0.26	-44.09
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004987382	0	38	0.0	-54.53	316.91	-0.47	-55.00
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004987383	1	39	0.0	-43.48	316.97	0.46	-43.02
C=CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004987386	0	35	0.0	-68.69	295.11	-0.19	-68.88
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004987387	0	37	0.0	-56.42	299.52	1.11	-55.31
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004987388	0	33	0.0	-84.31	300.64	-2.76	-87.07
C=CCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004987390	0	38	0.0	-37.91	322.68	2.78	-35.13
C=CCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004987392	0	35	0.0	-44.72	289.24	-1.00	-45.72
C=CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004987394	0	37	0.0	-65.02	307.02	1.32	-63.70
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004987395	0	35	0.0	-81.03	304.18	2.12	-78.91
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC=C	REAL250004987397	1	37	0.0	-44.71	315.90	0.65	-44.06
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004987398	0	39	0.0	-39.68	307.74	0.37	-39.31
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004987399	0	37	0.0	-54.01	296.80	1.00	-53.01
C=CCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004987401	0	41	0.0	-61.26	338.70	1.59	-59.67
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004987403	0	37	0.0	-47.87	295.92	1.32	-46.55
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004987405	0	34	0.0	-42.75	292.59	0.88	-41.87
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004987406	0	37	0.0	-69.15	294.48	1.00	-68.15
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004987407	0	37	0.0	-40.23	304.46	1.34	-38.89
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004987408	0	37	0.0	-54.26	294.17	1.08	-53.18
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004987409	0	33	0.0	-67.88	296.42	-0.99	-68.87
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004987410	0	36	0.0	-83.75	322.14	-2.00	-85.75
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004987411	0	37	0.0	-84.95	318.77	1.57	-83.38
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004987415	1	39	0.0	-44.39	320.66	0.60	-43.79
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004987416	0	37	0.0	-55.53	299.86	0.04	-55.49
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004987417	0	38	0.0	-60.47	299.46	1.36	-59.11
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004987418	0	39	0.0	-39.61	307.74	0.37	-39.24
C=CCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004987419	0	40	0.0	-38.57	324.80	1.87	-36.70
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004987420	1	29	0.0	-39.34	266.24	-0.18	-39.52
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004987421	0	41	0.0	-58.06	328.68	2.62	-55.44
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004987422	1	37	0.0	-51.53	303.85	0.28	-51.25
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004987423	1	40	0.0	-50.23	312.53	0.94	-49.29
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004987425	1	35	0.0	-44.84	294.81	-2.06	-46.90
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004987426	0	35	0.0	-43.32	309.62	1.40	-41.92
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004987427	0	39	0.0	-40.92	312.35	0.52	-40.40
C=CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004987428	0	40	0.0	-57.52	323.32	2.23	-55.29
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004987429	0	37	0.0	-88.64	322.60	1.63	-87.01
C=CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004987430	1	36	0.0	-53.96	315.55	-0.65	-54.61
C=CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004987432	0	40	0.0	-63.04	322.95	1.06	-61.98
C=CCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004987434	1	33	0.0	-42.71	271.29	-0.84	-43.55
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004987435	0	34	0.0	-39.99	292.13	-2.30	-42.29
C=CCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004987436	0	35	0.0	-58.30	291.92	1.29	-57.01
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004987437	0	36	0.0	-43.19	310.83	-0.58	-43.77
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004987438	1	37	0.0	-52.26	298.16	0.21	-52.05
C=CCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004987440	0	37	0.0	-58.65	299.53	0.72	-57.93
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004987442	0	33	0.0	-42.96	291.91	-2.54	-45.50
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004987443	0	40	0.0	-60.80	308.19	1.27	-59.53
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004987444	0	38	0.0	-76.83	322.65	-0.64	-77.47
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004987445	0	33	0.0	-75.30	296.11	-0.97	-76.27
C=CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004987446	0	37	0.0	-69.55	323.29	-1.77	-71.32
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004987448	1	33	0.0	-77.05	304.78	-1.46	-78.51
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004987449	0	38	0.0	-54.49	309.79	-1.00	-55.49
C=CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004987450	0	40	0.0	-57.44	323.32	2.23	-55.21
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004987451	1	40	0.0	-51.25	321.72	0.70	-50.55
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004987453	0	36	0.0	-73.64	307.47	-1.70	-75.34
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004987454	1	35	0.0	-54.95	299.22	-1.96	-56.91
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004987455	0	40	0.0	-57.90	310.96	0.66	-57.24
C=CCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004987456	0	40	0.0	-71.62	320.81	1.58	-70.04
C=CCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004987457	0	40	0.0	-52.82	321.13	1.17	-51.65
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004987458	0	34	0.0	-63.37	296.52	0.57	-62.80
C=CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004987459	0	35	0.0	-74.89	295.87	-1.09	-75.98
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004987460	0	35	0.0	-74.08	301.45	1.10	-72.98
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004987464	0	38	0.0	-59.46	308.48	1.38	-58.08
C=CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004987465	0	37	0.0	-58.83	307.61	1.46	-57.37
C=CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004987466	0	41	0.0	-66.30	323.96	-1.04	-67.34
C=CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004987467	0	41	0.0	-81.06	338.08	0.54	-80.52
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004987470	1	41	0.0	-43.59	332.72	1.63	-41.96
C=CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004987471	0	38	0.0	-68.61	312.19	-1.60	-70.21
C=CCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004987472	0	40	0.0	-56.66	322.14	1.72	-54.94
C=CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004987474	0	38	0.0	-51.88	315.10	-0.22	-52.10
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004987475	1	41	0.0	-48.01	312.08	-0.80	-48.81
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004987476	1	35	0.0	-50.04	293.10	-3.76	-53.80
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004987477	0	40	0.0	-38.18	317.46	1.91	-36.27
C=CCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004987478	0	33	0.0	-45.78	281.58	-1.62	-47.40
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004987479	0	41	0.0	-60.17	316.03	2.04	-58.13
C=CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004987480	0	40	0.0	-45.59	336.77	3.51	-42.08
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004987481	1	43	0.0	-43.89	340.37	1.69	-42.20
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004987486	0	35	0.0	-65.29	300.43	-0.86	-66.15
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004987487	0	38	0.0	-80.77	305.73	0.52	-80.25
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004987488	0	43	0.0	-41.86	341.53	1.97	-39.89
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004987489	0	31	0.0	-45.05	286.06	-0.20	-45.25
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004987490	1	41	0.0	-38.25	332.52	0.20	-38.05
C=CCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004987491	0	35	0.0	-68.58	300.63	0.17	-68.41
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004987492	0	38	0.0	-59.74	313.46	1.77	-57.97
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004987493	0	38	0.0	-43.03	299.39	1.48	-41.55
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004987496	0	38	0.0	-58.14	307.85	0.32	-57.82
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004987497	0	31	0.0	-51.50	280.42	-1.17	-52.67
C=CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004987498	0	41	0.0	-38.06	331.85	2.57	-35.49
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004987499	0	38	0.0	-39.39	307.33	1.77	-37.62
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004987500	0	43	0.0	-39.93	333.04	1.88	-38.05
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004987501	0	37	0.0	-60.89	303.88	1.13	-59.76
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004987502	0	40	0.0	-72.88	314.43	0.65	-72.23
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004987503	0	38	0.0	-37.98	316.47	2.07	-35.91
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004987505	1	34	0.0	-50.68	295.58	0.09	-50.59
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004987506	1	35	0.0	-48.36	298.74	-1.98	-50.34
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004987507	0	41	0.0	-60.20	326.68	2.08	-58.12
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004987509	1	38	0.0	-46.26	312.61	-1.25	-47.51
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004987510	1	37	0.0	-62.13	320.28	-0.50	-62.63
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004987511	0	37	0.0	-42.03	293.32	1.27	-40.76
C=CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004987512	0	35	0.0	-38.86	298.20	0.08	-38.78
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004987513	0	37	0.0	-60.78	303.88	1.13	-59.65
C=CCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004987514	0	31	0.0	-73.80	286.61	-0.87	-74.67
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004987515	0	34	0.0	-39.71	290.63	0.85	-38.86
C=CCCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)C[NH2+]C1	REAL250004987516	0	35	0.0	-58.75	297.81	0.48	-58.27
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004987517	0	38	0.0	-84.76	321.24	2.89	-81.87
C=CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004987518	0	40	0.0	-59.81	318.75	1.51	-58.30
C=CCCS(=O)(=O)[N-]C(=O)CC1(C=C)CC[NH2+]CC1	REAL250004987519	0	41	0.0	-65.70	317.85	1.74	-63.96
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004987520	0	41	0.0	-40.94	326.07	2.16	-38.78
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004987521	0	37	0.0	-41.85	297.98	1.35	-40.50
C=CCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004987522	0	33	0.0	-45.36	303.58	1.06	-44.30
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004987523	0	41	0.0	-42.48	325.12	2.16	-40.32
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004987524	0	41	0.0	-38.60	327.85	2.46	-36.14
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004987525	0	31	0.0	-48.84	278.80	-1.23	-50.07
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004987526	0	41	0.0	-63.43	338.00	2.63	-60.80
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004987528	1	41	0.0	-44.83	317.87	1.71	-43.12
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004987529	0	37	0.0	-39.05	304.46	1.32	-37.73
C=CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004987530	0	33	0.0	-51.47	296.29	-1.27	-52.74
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004987531	0	38	0.0	-40.53	312.15	1.69	-38.84
C=CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004987533	0	34	0.0	-52.34	288.94	0.61	-51.73
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004987535	0	37	0.0	-44.39	296.93	1.09	-43.30
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004987536	0	41	0.0	-54.10	319.39	1.98	-52.12
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004987537	1	34	0.0	-49.16	297.26	-0.11	-49.27
C=CCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004987538	0	34	0.0	-66.65	296.83	-2.06	-68.71
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004987539	0	39	0.0	-47.18	333.14	0.18	-47.00
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004987540	0	35	0.0	-42.56	293.05	1.38	-41.18
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004987541	0	39	0.0	-73.33	325.18	2.47	-70.86
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004987542	0	40	0.0	-80.84	322.06	0.96	-79.88
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004987543	0	38	0.0	-76.79	321.41	1.64	-75.15
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004987544	1	40	0.0	-49.02	298.32	0.96	-48.06
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004987545	0	43	0.0	-52.01	328.95	2.04	-49.97
C=CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004987546	0	37	0.0	-51.62	326.03	0.05	-51.57
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004987547	0	38	0.0	-44.76	299.83	1.63	-43.13
C=CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004987549	0	35	0.0	-67.61	300.46	0.14	-67.47
C=CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1C[C@H]([NH3+])C1	REAL250004987551	0	37	0.0	-71.93	311.44	0.52	-71.41
C#CCC1(C(=O)[N-]S(=O)(=O)CCC=C)CC[NH2+]CC1	REAL250004987552	0	39	0.0	-55.13	318.57	2.45	-52.68
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004987557	0	39	0.0	-74.35	325.59	-1.09	-75.44
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004987559	1	33	0.0	-38.17	293.24	-1.32	-39.49
C=CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004987560	0	41	0.0	-58.36	332.67	2.50	-55.86
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004987563	0	38	0.0	-60.80	321.30	0.94	-59.86
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004987564	0	37	0.0	-37.16	304.15	1.51	-35.65
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004987565	0	38	0.0	-43.41	300.05	1.18	-42.23
C=CCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004987566	0	38	0.0	-69.34	303.80	2.23	-67.11
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004987568	0	38	0.0	-62.14	307.91	1.41	-60.73
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004987569	0	40	0.0	-60.63	335.46	2.07	-58.56
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004987570	1	38	0.0	-49.91	306.71	0.75	-49.16
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004987571	0	37	0.0	-76.61	323.47	1.43	-75.18
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004987572	0	37	0.0	-67.35	303.79	0.19	-67.16
C=CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004987575	0	41	0.0	-71.35	330.11	1.12	-70.23
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004987576	0	37	0.0	-64.84	303.61	1.00	-63.84
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004987577	0	37	0.0	-41.27	305.45	0.98	-40.29
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004987578	0	37	0.0	-40.20	305.56	1.06	-39.14
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004987579	0	35	0.0	-48.68	293.31	-1.68	-50.36
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004987580	0	42	0.0	-70.86	339.20	2.85	-68.01
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004987581	0	34	0.0	-69.31	297.30	0.30	-69.01
C=CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004987582	0	40	0.0	-57.07	321.23	1.48	-55.59
C=CCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004987583	0	39	0.0	-55.25	313.27	0.89	-54.36
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004987584	0	40	0.0	-57.42	315.32	1.81	-55.61
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004987585	0	41	0.0	-40.00	328.18	2.42	-37.58
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004987586	1	37	0.0	-45.41	303.06	0.61	-44.80
C=CCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004987587	0	38	0.0	-58.98	312.68	1.43	-57.55
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004987588	1	40	0.0	-45.11	328.26	0.96	-44.15
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004987589	1	41	0.0	-45.55	336.63	1.77	-43.78
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004987590	0	41	0.0	-46.25	314.31	0.98	-45.27
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004987593	0	41	0.0	-56.57	333.42	1.35	-55.22
C=CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004987594	0	37	0.0	-47.73	301.67	0.98	-46.75
C=CCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004987595	0	41	0.0	-82.29	323.74	0.90	-81.39
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004987597	0	38	0.0	-43.53	308.22	1.56	-41.97
C=CCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004987598	0	37	0.0	-65.79	304.08	0.05	-65.74
C=CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004987599	0	39	0.0	-69.91	311.33	2.23	-67.68
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004987601	1	40	0.0	-46.35	335.89	-0.68	-47.03
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004987602	1	37	0.0	-46.43	315.62	-1.43	-47.86
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004987603	0	37	0.0	-41.13	305.44	1.00	-40.13
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004987604	1	41	0.0	-46.83	331.50	-0.69	-47.52
C=CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004987605	0	34	0.0	-56.95	297.62	-4.38	-61.33
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004987606	0	35	0.0	-68.07	297.44	-2.05	-70.12
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004987607	0	37	0.0	-65.39	300.82	1.22	-64.17
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004987608	1	39	0.0	-41.53	309.88	0.51	-41.02
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=C1OC	REAL250004987609	0	38	0.0	-86.65	328.41	1.24	-85.41
C=CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004987611	0	34	0.0	-42.53	295.07	0.86	-41.67
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004987612	0	41	0.0	-52.95	318.55	0.91	-52.04
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004987613	0	37	0.0	-67.40	303.77	0.19	-67.21
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004987614	0	38	0.0	-76.05	315.24	-1.49	-77.54
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004987615	0	41	0.0	-59.81	321.61	1.78	-58.03
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004987617	0	38	0.0	-70.53	323.23	0.42	-70.11
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004987618	0	38	0.0	-78.05	332.39	1.22	-76.83
C=CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004987619	0	37	0.0	-61.91	304.95	1.27	-60.64
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004987620	0	40	0.0	-76.39	313.90	0.66	-75.73
C=CCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004987621	0	38	0.0	-70.75	321.05	-1.02	-71.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004987625	0	33	0.0	-81.99	297.02	-1.06	-83.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004987626	0	38	0.0	-54.50	315.53	2.79	-51.71
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004987627	0	40	0.0	-51.14	335.66	2.69	-48.45
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004987628	0	41	0.0	-55.50	295.63	1.37	-54.13
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004987629	0	39	0.0	-37.01	318.40	0.15	-36.86
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004987630	1	30	0.0	-82.10	278.51	-1.82	-83.92
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004987631	1	41	0.0	-45.45	313.98	1.48	-43.97
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004987632	0	40	0.0	-53.32	319.61	1.07	-52.25
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004987633	0	38	0.0	-59.34	306.18	1.90	-57.44
C=CCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004987635	0	38	0.0	-70.21	309.76	-0.33	-70.54
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004987636	0	38	0.0	-42.45	296.02	0.85	-41.60
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004987637	0	41	0.0	-73.81	327.89	2.26	-71.55
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004987638	0	38	0.0	-58.92	318.45	0.34	-58.58
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004987639	0	38	0.0	-42.20	310.64	2.53	-39.67
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004987642	1	41	0.0	-45.53	313.97	1.50	-44.03
C=CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004987643	1	35	0.0	-54.16	298.95	0.46	-53.70
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004987645	0	37	0.0	-68.80	325.60	-0.43	-69.23
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004987646	0	40	0.0	-88.58	335.03	1.86	-86.72
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004987647	0	38	0.0	-63.08	315.51	-0.48	-63.56
C=CCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004987648	0	38	0.0	-71.53	316.56	-1.34	-72.87
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004987649	0	40	0.0	-48.58	334.54	2.73	-45.85
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004987650	0	39	0.0	-41.21	316.33	0.65	-40.56
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004987651	0	35	0.0	-47.41	289.50	-0.25	-47.66
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004987652	0	31	0.0	-68.43	282.76	-2.93	-71.36
C=CCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004987652	1	31	0.0	-84.61	282.67	-2.93	-87.54
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004987653	0	37	0.0	-37.42	301.12	1.52	-35.90
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004987654	0	38	0.0	-67.85	306.96	1.41	-66.44
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004987655	0	37	0.0	-37.39	301.11	1.52	-35.87
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004987656	0	35	0.0	-47.14	296.70	0.76	-46.38
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004987658	0	39	0.0	-42.74	316.21	0.50	-42.24
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004987659	0	37	0.0	-65.37	300.82	1.23	-64.14
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004987660	0	41	0.0	-62.77	322.71	2.02	-60.75
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004987661	1	33	0.0	-50.08	299.72	-0.31	-50.39
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004987662	1	33	0.0	-79.12	304.38	-1.52	-80.64
C=CCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004987663	0	35	0.0	-65.96	293.98	1.05	-64.91
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004987664	0	38	0.0	-55.94	314.03	1.39	-54.55
C=CCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004987665	0	40	0.0	-42.21	308.99	2.36	-39.85
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004987666	0	38	0.0	-44.20	311.14	2.15	-42.05
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004987667	0	35	0.0	-43.57	284.11	-2.12	-45.69
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004987668	0	40	0.0	-67.07	315.65	1.29	-65.78
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004987669	1	38	0.0	-45.71	310.01	1.27	-44.44
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004987670	1	35	0.0	-43.25	290.16	1.23	-42.02
C=CCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004987672	0	33	0.0	-73.50	286.65	-2.63	-76.13
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004987675	0	38	0.0	-69.38	313.21	1.63	-67.75
C=CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004987676	0	41	0.0	-57.81	319.63	2.24	-55.57
C=CCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004987677	0	33	0.0	-63.00	307.49	-1.36	-64.36
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004987678	1	30	0.0	-77.53	287.78	-2.04	-79.57
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004987679	0	34	0.0	-68.70	300.56	-1.08	-69.78
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004987680	0	43	0.0	-54.12	339.34	2.41	-51.71
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004987681	0	42	0.0	-52.66	327.45	1.37	-51.29
C=CCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004987684	0	41	0.0	-70.82	338.82	1.60	-69.22
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004987686	0	41	0.0	-72.48	327.58	2.28	-70.20
C=CCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004987687	0	37	0.0	-53.81	299.20	0.85	-52.96
C=CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004987688	0	41	0.0	-72.24	335.06	2.67	-69.57
C=CCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004987689	0	33	0.0	-67.17	281.68	-0.84	-68.01
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004987690	0	33	0.0	-85.36	300.03	-1.06	-86.42
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004987691	0	36	0.0	-41.67	310.75	-0.18	-41.85
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004987692	0	35	0.0	-56.87	291.16	-0.16	-57.03
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004987693	0	38	0.0	-57.91	318.81	0.95	-56.96
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004987694	0	35	0.0	-70.60	290.36	0.92	-69.68
C=CCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004987695	0	35	0.0	-68.32	296.51	-2.06	-70.38
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004987696	0	38	0.0	-58.88	309.27	-1.46	-60.34
C=CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004987697	0	38	0.0	-59.59	304.93	0.81	-58.78
C=CCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004987698	0	35	0.0	-68.56	289.30	1.25	-67.31
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004987699	0	38	0.0	-55.69	306.21	1.46	-54.23
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004987700	0	35	0.0	-68.91	299.53	0.39	-68.52
C=CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004987701	0	43	0.0	-62.71	327.92	2.04	-60.67
C=CCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004987702	0	38	0.0	-92.06	319.07	1.96	-90.10
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004987703	0	36	0.0	-44.78	294.90	-1.08	-45.86
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C(OC)=C1	REAL250004987705	0	38	0.0	-80.28	329.14	0.19	-80.09
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004987706	0	38	0.0	-63.91	310.23	0.55	-63.36
C=CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004987707	0	37	0.0	-61.10	306.56	1.30	-59.80
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004987708	0	38	0.0	-51.99	317.82	1.11	-50.88
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004987709	1	32	0.0	-69.68	287.03	0.15	-69.53
C=CCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004987710	0	38	0.0	-67.05	312.43	0.82	-66.23
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004987711	0	37	0.0	-53.52	300.39	0.88	-52.64
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004987712	0	38	0.0	-59.16	311.67	0.45	-58.71
C=CCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004987713	0	37	0.0	-65.21	305.20	0.10	-65.11
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004987714	0	35	0.0	-54.07	290.42	0.87	-53.20
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004987715	0	38	0.0	-70.22	299.92	1.65	-68.57
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004987716	0	35	0.0	-54.93	295.02	0.94	-53.99
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004987717	0	37	0.0	-52.75	311.06	0.95	-51.80
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004987718	0	40	0.0	-61.83	319.81	1.42	-60.41
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004987719	0	34	0.0	-74.72	291.77	-0.31	-75.03
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004987720	0	34	0.0	-68.58	295.21	-0.25	-68.83
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004987721	0	39	0.0	-59.16	320.70	0.99	-58.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004987722	0	34	0.0	-37.04	298.07	0.91	-36.13
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004987723	0	37	0.0	-40.20	312.77	-1.26	-41.46
C=CCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004987724	0	38	0.0	-51.41	305.16	0.62	-50.79
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004987726	1	38	0.0	-46.07	309.12	-1.06	-47.13
C=CCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004987727	0	42	0.0	-80.70	337.33	-1.62	-82.32
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004987729	1	35	0.0	-38.97	291.59	-0.62	-39.59
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004987730	0	39	0.0	-77.24	322.16	-1.15	-78.39
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004987731	0	35	0.0	-40.57	287.00	1.03	-39.54
C=CCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004987732	0	38	0.0	-42.76	316.31	-0.27	-43.03
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004987733	0	38	0.0	-41.01	319.76	-0.11	-41.12
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004987734	1	38	0.0	-48.05	307.83	1.39	-46.66
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004987735	0	34	0.0	-80.73	305.64	-1.25	-81.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1C(N)=O	REAL250004987736	0	37	0.0	-65.69	316.44	-3.56	-69.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1C(N)=O	REAL250004987737	1	34	0.0	-46.75	294.12	-4.32	-51.07
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987738	1	37	0.0	-45.44	312.93	-3.57	-49.01
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987740	0	34	0.0	-43.97	295.13	-3.03	-47.00
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987742	0	37	0.0	-55.56	316.69	-2.48	-58.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1C(N)=O	REAL250004987743	0	37	0.0	-44.16	312.10	-3.50	-47.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1C(N)=O	REAL250004987744	1	34	0.0	-46.41	294.11	-4.31	-50.72
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987745	0	37	0.0	-42.46	312.01	-2.51	-44.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1C(N)=O	REAL250004987746	1	34	0.0	-46.44	294.11	-4.31	-50.75
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987747	0	37	0.0	-42.51	316.82	-2.18	-44.69
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987748	0	37	0.0	-42.73	312.01	-2.52	-45.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1C(N)=O	REAL250004987749	0	37	0.0	-61.27	312.34	-3.67	-64.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1C(N)=O	REAL250004987750	0	37	0.0	-44.20	312.07	-3.49	-47.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1C(N)=O	REAL250004987751	0	37	0.0	-44.16	312.10	-3.50	-47.66
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987752	1	37	0.0	-45.05	312.95	-3.56	-48.61
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987753	0	37	0.0	-42.68	311.99	-2.52	-45.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1C(N)=O	REAL250004987754	0	35	0.0	-62.48	305.31	-3.60	-66.08
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987755	0	29	0.0	-63.58	287.14	-1.31	-64.89
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987756	1	26	0.0	-45.72	265.20	-2.13	-47.85
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987757	1	29	0.0	-44.26	283.64	-1.32	-45.58
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987759	0	26	0.0	-42.49	265.83	-0.77	-43.26
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987761	0	29	0.0	-53.65	287.38	-0.23	-53.88
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987762	0	29	0.0	-43.11	282.79	-1.24	-44.35
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987763	1	26	0.0	-45.10	264.80	-2.07	-47.17
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987764	0	29	0.0	-41.28	282.70	-0.27	-41.55
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987765	1	26	0.0	-45.74	265.20	-2.13	-47.87
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987766	0	29	0.0	-40.87	287.51	0.08	-40.79
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987767	0	29	0.0	-41.30	282.71	-0.27	-41.57
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987768	0	29	0.0	-59.67	283.03	-1.42	-61.09
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987769	0	29	0.0	-43.12	282.79	-1.24	-44.36
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987770	0	29	0.0	-41.80	282.79	-1.24	-43.04
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987771	1	29	0.0	-43.47	283.65	-1.32	-44.79
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987772	0	29	0.0	-41.15	282.70	-0.26	-41.41
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987776	0	27	0.0	-61.39	275.98	-1.35	-62.74
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CC=C1[N+](=O)[O-]	REAL250004987777	1	32	0.0	-43.12	288.11	-0.65	-43.77
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004987779	0	32	0.0	-40.13	288.75	0.70	-39.43
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=CC=C1[N+](=O)[O-]	REAL250004987781	1	32	0.0	-42.90	287.73	-0.59	-43.49
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=CC=C1[N+](=O)[O-]	REAL250004987782	1	32	0.0	-42.86	287.72	-0.59	-43.45
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC=C1[N+](=O)[O-]	REAL250004987783	0	33	0.0	-58.42	298.92	0.13	-58.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004987784	1	38	0.0	-45.32	311.43	-0.61	-45.93
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004987785	1	38	0.0	-48.48	310.91	-0.52	-49.00
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987786	0	38	0.0	-44.36	312.31	-0.40	-44.76
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004987787	0	36	0.0	-42.47	297.85	0.18	-42.29
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987788	0	38	0.0	-43.25	311.87	-0.22	-43.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004987789	0	39	0.0	-39.01	314.24	0.98	-38.03
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004987790	0	37	0.0	-74.27	308.84	-0.30	-74.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCCC1	REAL250004987791	0	39	0.0	-49.33	309.01	0.93	-48.40
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004987792	0	37	0.0	-48.96	301.13	0.75	-48.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004987794	0	34	0.0	-49.89	287.46	-0.17	-50.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004987795	0	37	0.0	-46.45	302.49	0.42	-46.03
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987796	1	36	0.0	-46.56	307.53	-0.71	-47.27
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987797	0	41	0.0	-44.42	333.81	0.39	-44.03
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987798	0	41	0.0	-43.17	333.81	0.39	-42.78
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004987799	0	39	0.0	-60.24	320.20	1.13	-59.11
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004987800	0	36	0.0	-58.09	291.17	-0.11	-58.20
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004987801	0	37	0.0	-73.79	302.50	0.80	-72.99
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004987802	0	35	0.0	-68.62	289.95	-1.20	-69.82
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987803	0	41	0.0	-54.13	320.13	-0.48	-54.61
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004987804	0	39	0.0	-60.11	312.94	0.31	-59.80
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004987805	0	33	0.0	-50.55	284.85	-1.54	-52.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004987806	0	35	0.0	-61.95	284.66	-1.43	-63.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004987807	0	34	0.0	-79.33	292.07	-0.84	-80.17
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004987808	0	36	0.0	-47.28	299.49	-0.53	-47.81
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004987809	0	41	0.0	-62.66	316.69	-0.02	-62.68
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004987810	1	36	0.0	-53.13	315.55	-0.75	-53.88
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004987811	0	39	0.0	-69.40	312.75	-0.19	-69.59
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC[NH2+]1	REAL250004987812	0	39	0.0	-45.31	307.67	1.10	-44.21
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C1	REAL250004987813	0	36	0.0	-59.84	302.58	0.15	-59.69
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004987814	0	33	0.0	-77.20	297.03	-1.48	-78.68
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987816	0	36	0.0	-57.96	301.06	-1.78	-59.74
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004987817	0	36	0.0	-63.47	303.87	-0.74	-64.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004987818	0	37	0.0	-83.28	313.62	-0.29	-83.57
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987819	0	39	0.0	-57.35	314.24	0.61	-56.74
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004987820	0	36	0.0	-71.92	302.30	-0.66	-72.58
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004987821	0	37	0.0	-55.63	310.21	-2.44	-58.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004987822	0	36	0.0	-38.82	293.35	-0.79	-39.61
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004987823	0	39	0.0	-68.14	316.92	-0.39	-68.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004987824	0	39	0.0	-46.79	306.04	-0.32	-47.11
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004987825	0	39	0.0	-58.37	310.38	-0.57	-58.94
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004987826	0	39	0.0	-68.61	317.24	-0.08	-68.69
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004987827	0	39	0.0	-63.35	317.29	0.68	-62.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004987828	0	33	0.0	-57.90	281.61	-1.39	-59.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004987829	0	37	0.0	-60.07	304.05	-1.31	-61.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004987830	0	34	0.0	-44.25	286.86	0.16	-44.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004987831	0	34	0.0	-44.37	284.57	-1.58	-45.95
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004987832	0	39	0.0	-54.56	329.87	1.63	-52.93
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004987833	1	32	0.0	-56.93	288.07	-5.16	-62.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004987834	0	34	0.0	-41.38	280.25	-0.07	-41.45
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004987835	0	39	0.0	-55.15	317.83	0.55	-54.60
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004987836	0	37	0.0	-39.78	290.27	1.07	-38.71
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004987837	0	37	0.0	-59.41	296.69	0.10	-59.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004987838	0	37	0.0	-47.59	303.13	0.76	-46.83
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004987839	0	33	0.0	-43.27	276.93	-0.43	-43.70
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004987840	0	36	0.0	-65.88	295.86	0.14	-65.74
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004987843	0	32	0.0	-66.82	276.27	-1.85	-68.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004987844	0	36	0.0	-60.45	295.73	0.13	-60.32
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004987845	1	35	0.0	-46.96	288.90	-0.94	-47.90
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004987846	1	38	0.0	-48.49	310.91	-0.52	-49.01
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004987847	0	35	0.0	-72.00	297.77	-1.06	-73.06
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987849	1	32	0.0	-46.39	273.22	-2.04	-48.43
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987851	0	41	0.0	-46.60	325.60	1.07	-45.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004987852	0	41	0.0	-75.85	340.77	0.50	-75.35
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004987854	1	36	0.0	-53.56	297.11	-0.96	-54.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004987855	0	38	0.0	-73.68	319.27	-0.28	-73.96
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004987857	0	39	0.0	-64.49	313.52	0.88	-63.61
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987858	0	32	0.0	-56.61	276.51	-0.77	-57.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004987859	0	34	0.0	-43.70	287.35	0.11	-43.59
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004987860	1	36	0.0	-47.87	298.77	-0.32	-48.19
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004987861	0	32	0.0	-43.84	272.36	-1.96	-45.80
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987862	1	38	0.0	-49.25	309.73	-0.50	-49.75
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004987863	0	33	0.0	-55.49	276.98	-0.63	-56.12
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004987864	0	33	0.0	-66.44	292.62	-4.96	-71.40
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004987865	0	38	0.0	-63.73	309.70	-2.14	-65.87
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004987866	0	36	0.0	-43.23	308.32	1.09	-42.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004987867	0	39	0.0	-59.04	310.36	-0.54	-59.58
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004987868	0	36	0.0	-53.32	308.19	0.79	-52.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004987869	0	35	0.0	-41.11	293.81	0.05	-41.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004987870	0	38	0.0	-53.47	315.37	0.61	-52.86
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004987871	0	33	0.0	-41.21	286.63	0.24	-40.97
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004987872	0	36	0.0	-41.32	296.28	0.23	-41.09
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987873	0	32	0.0	-43.51	271.84	-0.81	-44.32
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004987874	1	35	0.0	-46.09	287.99	-1.25	-47.34
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004987875	0	33	0.0	-44.34	278.55	-0.66	-45.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004987876	0	36	0.0	-41.73	296.30	0.23	-41.50
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004987877	1	35	0.0	-46.92	289.33	-1.10	-48.02
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987878	1	38	0.0	-47.24	306.90	-0.30	-47.54
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004987879	0	34	0.0	-70.97	290.20	0.02	-70.95
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004987880	0	36	0.0	-42.18	297.15	0.41	-41.77
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004987881	0	34	0.0	-63.33	288.36	-1.22	-64.55
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987882	0	32	0.0	-43.15	276.64	-0.47	-43.62
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004987883	0	33	0.0	-65.98	281.57	-1.61	-67.59
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987884	1	35	0.0	-45.91	294.72	-1.27	-47.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004987885	1	31	0.0	-40.84	276.77	-0.59	-41.43
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987886	1	36	0.0	-47.79	306.89	-2.98	-50.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987887	0	32	0.0	-43.21	272.28	-0.99	-44.20
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987888	1	38	0.0	-45.85	316.22	-0.49	-46.34
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004987889	0	39	0.0	-66.53	313.51	0.87	-65.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004987890	0	32	0.0	-62.06	272.60	-2.14	-64.20
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004987891	0	39	0.0	-56.45	310.02	0.38	-56.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004987892	0	39	0.0	-45.63	309.98	0.60	-45.03
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004987893	0	36	0.0	-53.04	296.46	-0.30	-53.34
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC[NH2+]C1	REAL250004987894	0	39	0.0	-49.40	307.21	0.90	-48.50
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004987895	0	32	0.0	-45.10	271.93	-1.79	-46.89
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004987896	0	32	0.0	-43.91	271.93	-1.79	-45.70
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004987897	0	39	0.0	-77.45	316.91	-0.37	-77.82
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004987898	0	39	0.0	-59.08	310.38	-0.54	-59.62
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004987899	0	38	0.0	-44.04	307.46	-0.66	-44.70
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004987901	1	33	0.0	-52.98	278.42	-1.50	-54.48
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004987902	1	34	0.0	-41.39	287.00	-1.99	-43.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004987903	0	36	0.0	-45.56	296.28	0.13	-45.43
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004987904	0	37	0.0	-41.23	305.32	-1.42	-42.65
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004987905	1	34	0.0	-41.55	287.00	-1.99	-43.54
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004987907	0	33	0.0	-62.45	289.01	-2.34	-64.79
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004987908	0	38	0.0	-63.19	310.73	-0.65	-63.84
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004987909	0	35	0.0	-66.17	294.24	-1.12	-67.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004987910	0	39	0.0	-39.77	307.85	0.82	-38.95
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004987911	0	35	0.0	-41.29	287.63	-1.33	-42.62
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004987912	0	33	0.0	-79.67	296.71	-1.48	-81.15
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004987913	0	37	0.0	-45.70	302.50	0.33	-45.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004987914	0	33	0.0	-55.58	283.14	-0.60	-56.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004987915	0	38	0.0	-62.85	308.81	-2.27	-65.12
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987916	1	32	0.0	-45.65	272.78	-1.87	-47.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004987917	0	36	0.0	-41.89	298.11	-0.21	-42.10
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004987919	0	37	0.0	-61.13	307.81	0.50	-60.63
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004987921	0	38	0.0	-69.19	301.65	-0.80	-69.99
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004987922	0	37	0.0	-66.42	306.92	0.80	-65.62
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004987923	0	33	0.0	-55.06	279.54	-0.91	-55.97
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987924	0	33	0.0	-62.51	287.19	-2.44	-64.95
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987925	0	31	0.0	-45.24	282.39	0.03	-45.21
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987928	1	41	0.0	-45.17	330.10	-0.12	-45.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004987929	0	38	0.0	-42.60	315.93	0.97	-41.63
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC1	REAL250004987930	0	36	0.0	-47.96	294.90	0.19	-47.77
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987931	0	35	0.0	-41.70	293.96	-0.14	-41.84
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987932	0	38	0.0	-41.52	315.02	0.79	-40.73
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004987933	0	36	0.0	-39.63	303.52	0.75	-38.88
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004987934	0	37	0.0	-69.65	307.79	-0.51	-70.16
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004987935	0	39	0.0	-58.17	312.22	0.75	-57.42
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004987936	0	36	0.0	-64.96	297.27	0.18	-64.78
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004987937	0	34	0.0	-63.23	288.36	-1.21	-64.44
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004987939	0	36	0.0	-46.74	297.17	-0.85	-47.59
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004987940	0	37	0.0	-46.03	301.92	-1.41	-47.44
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004987941	1	36	0.0	-46.89	304.22	-0.31	-47.20
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004987942	0	39	0.0	-66.10	319.71	0.92	-65.18
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987944	1	39	0.0	-46.57	329.03	0.07	-46.50
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004987945	0	34	0.0	-65.45	288.37	-1.22	-66.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004987946	0	41	0.0	-42.73	320.43	0.01	-42.72
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004987947	0	39	0.0	-56.76	307.49	0.58	-56.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004987948	1	36	0.0	-48.12	300.66	-0.54	-48.66
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987949	0	35	0.0	-57.39	294.34	-0.26	-57.65
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987950	0	35	0.0	-42.48	289.09	-0.01	-42.49
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004987951	0	33	0.0	-64.67	280.95	-1.64	-66.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004987952	0	39	0.0	-47.92	309.02	0.76	-47.16
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004987953	0	35	0.0	-63.31	288.46	-1.35	-64.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004987955	0	39	0.0	-69.42	307.11	0.60	-68.82
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004987956	0	39	0.0	-42.85	317.16	0.93	-41.92
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004987957	0	39	0.0	-56.32	306.87	0.67	-55.65
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987958	0	38	0.0	-66.88	319.51	0.81	-66.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004987959	1	41	0.0	-46.07	333.35	0.20	-45.87
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004987960	0	39	0.0	-63.43	317.22	-0.15	-63.58
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004987961	0	41	0.0	-41.33	320.86	-0.16	-41.49
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004987962	1	31	0.0	-40.84	277.27	-0.79	-41.63
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004987963	0	36	0.0	-45.67	292.74	0.20	-45.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004987965	1	39	0.0	-53.24	316.51	-0.10	-53.34
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004987966	1	37	0.0	-55.44	301.05	-2.44	-57.88
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987967	0	41	0.0	-42.89	325.04	0.16	-42.73
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004987968	0	34	0.0	-39.34	283.99	-3.22	-42.56
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004987969	1	35	0.0	-58.03	296.20	-1.70	-59.73
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987970	0	36	0.0	-41.81	305.26	-2.84	-44.65
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004987971	0	37	0.0	-58.55	304.61	0.89	-57.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004987972	1	33	0.0	-48.33	278.64	-1.39	-49.72
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004987973	1	39	0.0	-54.43	311.27	-0.35	-54.78
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004987974	0	39	0.0	-58.63	312.77	0.14	-58.49
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004987976	0	37	0.0	-60.71	301.27	-1.65	-62.36
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004987977	0	35	0.0	-68.37	293.87	-1.51	-69.88
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004987978	0	39	0.0	-59.53	320.61	1.02	-58.51
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987979	0	32	0.0	-43.25	272.28	-0.99	-44.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004987980	0	33	0.0	-49.96	279.75	0.00	-49.96
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987981	1	38	0.0	-45.88	316.22	-0.49	-46.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004987983	1	37	0.0	-50.18	306.28	-4.33	-54.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004987985	0	35	0.0	-45.16	294.24	-1.99	-47.15
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004987986	0	36	0.0	-69.24	298.66	-1.01	-70.25
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004987987	0	31	0.0	-66.06	271.98	-0.73	-66.79
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004987988	0	34	0.0	-65.56	287.17	0.19	-65.37
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987989	1	33	0.0	-44.15	287.53	-1.52	-45.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004987992	0	36	0.0	-60.44	295.73	0.13	-60.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004987993	0	37	0.0	-69.73	313.76	-0.27	-70.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004987994	0	33	0.0	-52.90	293.56	-1.71	-54.61
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004987995	0	39	0.0	-51.53	310.38	0.69	-50.84
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004987997	0	39	0.0	-43.98	306.00	0.96	-43.02
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004987998	0	39	0.0	-60.63	317.01	0.55	-60.08
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004987999	0	33	0.0	-74.73	299.74	-1.45	-76.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004988000	0	36	0.0	-41.99	297.69	-0.04	-42.03
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004988001	0	36	0.0	-43.48	301.86	-0.25	-43.73
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004988002	0	39	0.0	-45.43	310.99	0.64	-44.79
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004988003	0	33	0.0	-50.23	291.89	-1.77	-52.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004988004	0	39	0.0	-40.75	317.15	0.91	-39.84
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004988005	1	38	0.0	-49.81	302.61	-0.87	-50.68
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004988006	0	39	0.0	-46.04	309.63	0.73	-45.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004988007	0	36	0.0	-68.12	309.53	-2.46	-70.58
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004988008	0	37	0.0	-45.41	305.73	0.97	-44.44
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004988010	0	37	0.0	-68.06	313.59	-0.31	-68.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004988011	0	36	0.0	-67.27	305.64	-0.82	-68.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004988012	0	39	0.0	-73.17	324.50	-0.05	-73.22
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004988013	0	36	0.0	-68.81	302.35	-0.90	-69.71
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004988014	0	36	0.0	-53.33	296.99	-1.04	-54.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004988015	0	39	0.0	-38.90	317.28	0.93	-37.97
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988016	0	38	0.0	-65.17	312.69	-0.31	-65.48
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004988017	0	36	0.0	-65.01	303.18	-0.41	-65.42
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988018	0	35	0.0	-54.39	298.20	0.08	-54.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004988019	0	39	0.0	-68.14	316.92	-0.39	-68.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004988021	0	39	0.0	-56.39	316.57	0.49	-55.90
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004988022	0	39	0.0	-43.72	318.11	0.58	-43.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004988023	0	39	0.0	-41.88	318.25	0.67	-41.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004988024	0	37	0.0	-53.08	305.43	-2.21	-55.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004988025	1	34	0.0	-51.65	288.74	-0.85	-52.50
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004988026	0	32	0.0	-66.31	282.74	-1.82	-68.13
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004988027	0	41	0.0	-58.19	325.45	0.50	-57.69
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004988028	1	39	0.0	-50.73	311.90	0.02	-50.71
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004988030	0	39	0.0	-66.58	317.19	-0.51	-67.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004988031	0	39	0.0	-41.90	318.27	0.64	-41.26
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004988032	0	37	0.0	-66.69	310.50	-2.60	-69.29
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988033	0	36	0.0	-53.98	311.00	0.63	-53.35
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004988034	0	39	0.0	-51.77	313.91	0.69	-51.08
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004988035	1	41	0.0	-43.78	322.58	0.11	-43.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004988036	0	39	0.0	-68.80	316.91	-0.38	-69.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004988038	1	32	0.0	-82.62	291.64	-2.42	-85.04
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004988039	0	36	0.0	-57.35	296.40	-0.83	-58.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004988040	0	34	0.0	-69.55	293.85	-0.92	-70.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004988043	0	41	0.0	-43.25	329.03	0.29	-42.96
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004988044	0	37	0.0	-47.13	302.19	-0.50	-47.63
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004988045	0	33	0.0	-68.70	295.90	-3.54	-72.24
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004988045	1	33	0.0	-84.95	295.80	-3.52	-88.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004988046	0	39	0.0	-40.19	314.24	0.98	-39.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004988048	0	38	0.0	-41.59	304.12	-0.37	-41.96
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004988049	0	38	0.0	-42.76	304.53	-0.38	-43.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004988050	0	39	0.0	-40.16	314.27	0.98	-39.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004988051	0	37	0.0	-47.33	309.23	0.33	-47.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004988052	0	41	0.0	-44.43	329.46	0.12	-44.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004988053	0	39	0.0	-66.35	313.95	0.69	-65.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004988055	0	37	0.0	-65.87	307.13	0.46	-65.41
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004988056	0	37	0.0	-45.19	297.27	-2.61	-47.80
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988057	0	35	0.0	-44.20	290.38	-0.99	-45.19
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988058	0	35	0.0	-43.02	290.38	-0.99	-44.01
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004988059	0	36	0.0	-52.91	298.27	-1.06	-53.97
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004988060	0	35	0.0	-74.05	299.79	-3.22	-77.27
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988063	1	35	0.0	-45.95	294.72	-1.27	-47.22
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004988064	0	39	0.0	-56.16	311.90	0.51	-55.65
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004988065	0	35	0.0	-59.36	298.62	-1.31	-60.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004988066	0	36	0.0	-52.04	298.55	-0.59	-52.63
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004988067	0	30	0.0	-64.36	265.13	-1.89	-66.25
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004988068	0	37	0.0	-57.00	303.78	-0.52	-57.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004988069	0	37	0.0	-71.35	303.51	0.35	-71.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004988070	0	37	0.0	-67.50	309.03	-2.50	-70.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004988071	0	37	0.0	-69.98	302.02	0.84	-69.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004988072	0	36	0.0	-65.68	300.79	-1.08	-66.76
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004988073	0	37	0.0	-69.67	312.65	-0.18	-69.85
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004988074	0	39	0.0	-56.02	310.75	0.43	-55.59
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004988075	0	39	0.0	-63.12	321.34	-0.44	-63.56
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004988076	0	37	0.0	-54.82	300.03	0.38	-54.44
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004988077	0	37	0.0	-56.19	307.71	0.54	-55.65
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004988078	0	34	0.0	-75.94	292.57	-0.89	-76.83
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004988079	0	34	0.0	-59.36	287.34	-0.02	-59.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004988080	1	37	0.0	-40.59	301.77	-1.31	-41.90
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004988081	0	37	0.0	-42.77	300.29	0.46	-42.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004988082	0	36	0.0	-57.51	298.30	0.04	-57.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=N1	REAL250004988083	0	37	0.0	-39.21	314.14	-2.12	-41.33
COC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250004988084	0	35	0.0	-45.30	304.13	-2.64	-47.94
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988085	1	37	0.0	-44.32	323.84	-3.01	-47.33
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=N1	REAL250004988086	0	37	0.0	-54.34	309.83	-2.54	-56.88
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=N1	REAL250004988087	0	36	0.0	-65.44	306.70	-3.67	-69.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004988088	0	34	0.0	-47.00	301.14	-3.82	-50.82
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=N1	REAL250004988089	0	36	0.0	-58.90	301.41	-3.90	-62.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250004988090	0	35	0.0	-74.95	308.81	-3.30	-78.25
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=N1	REAL250004988091	0	37	0.0	-43.86	315.67	-2.84	-46.70
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)N=C2)C1	REAL250004988092	0	37	0.0	-57.50	318.89	-2.14	-59.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=N1	REAL250004988093	0	37	0.0	-58.28	319.62	-3.03	-61.31
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=N1	REAL250004988094	0	37	0.0	-67.73	319.05	-3.13	-70.86
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=N1	REAL250004988095	0	37	0.0	-37.81	309.67	-3.09	-40.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004988096	0	34	0.0	-55.47	297.92	-3.68	-59.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250004988097	0	35	0.0	-42.69	299.51	-2.46	-45.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250004988098	0	35	0.0	-40.81	298.32	-2.52	-43.33
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004988099	0	34	0.0	-40.14	293.69	-2.90	-43.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=N1	REAL250004988100	0	37	0.0	-62.73	312.59	-2.33	-65.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004988101	0	33	0.0	-63.48	293.02	-4.32	-67.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=N1	REAL250004988102	0	37	0.0	-57.57	312.49	-2.34	-59.91
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=N1	REAL250004988103	1	30	0.0	-44.82	271.08	-5.14	-49.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=N1	REAL250004988104	1	36	0.0	-43.59	304.33	-3.73	-47.32
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250004988105	0	36	0.0	-68.44	314.52	-3.53	-71.97
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988106	1	33	0.0	-43.06	289.53	-4.33	-47.39
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988108	0	30	0.0	-41.69	271.71	-3.79	-45.48
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=N1	REAL250004988109	1	37	0.0	-47.94	313.43	-3.25	-51.19
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988111	0	33	0.0	-53.29	293.26	-3.24	-56.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250004988112	0	35	0.0	-40.69	303.75	-2.26	-42.95
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=N1	REAL250004988113	1	37	0.0	-45.02	315.52	-2.78	-47.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250004988114	0	33	0.0	-42.03	288.67	-4.26	-46.29
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004988115	0	34	0.0	-55.46	294.73	-3.13	-58.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=N1	REAL250004988116	0	37	0.0	-40.23	325.06	-1.38	-41.61
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=N1	REAL250004988117	0	37	0.0	-49.93	324.93	-1.67	-51.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=N1	REAL250004988118	0	36	0.0	-38.23	310.56	-2.43	-40.66
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004988119	0	34	0.0	-38.15	303.38	-2.23	-40.38
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=N1	REAL250004988120	1	30	0.0	-44.81	271.08	-5.14	-49.95
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=N1	REAL250004988121	0	37	0.0	-38.79	312.60	-2.07	-40.86
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988122	0	33	0.0	-40.47	288.58	-3.28	-43.75
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=N1	REAL250004988123	1	36	0.0	-43.52	305.64	-3.40	-46.92
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004988124	0	34	0.0	-40.94	294.86	-2.96	-43.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=N1	REAL250004988125	0	37	0.0	-39.14	313.06	-2.14	-41.28
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=N1	REAL250004988126	1	30	0.0	-44.49	270.68	-5.08	-49.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=N1	REAL250004988127	1	36	0.0	-43.28	305.64	-3.41	-46.69
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250004988128	0	35	0.0	-66.88	306.33	-2.30	-69.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=N1	REAL250004988129	0	37	0.0	-38.10	314.12	-2.01	-40.11
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988130	0	33	0.0	-40.15	293.39	-2.94	-43.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004988131	0	34	0.0	-63.60	297.85	-3.91	-67.51
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988132	1	36	0.0	-43.51	311.03	-3.57	-47.08
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988133	0	33	0.0	-40.49	288.59	-3.29	-43.78
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004988134	0	33	0.0	-59.17	288.92	-4.43	-63.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=N1	REAL250004988135	0	37	0.0	-53.80	313.14	-2.60	-56.40
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004988136	0	33	0.0	-41.70	288.66	-4.26	-45.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004988137	0	33	0.0	-41.99	288.67	-4.26	-46.25
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004988138	1	34	0.0	-47.24	295.21	-3.76	-51.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=N1	REAL250004988139	0	37	0.0	-42.72	313.02	-2.34	-45.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250004988140	0	34	0.0	-59.75	305.32	-4.64	-64.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=N1	REAL250004988141	0	36	0.0	-61.84	310.99	-3.59	-65.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250004988142	0	36	0.0	-40.12	303.88	-3.64	-43.76
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988143	1	33	0.0	-43.25	289.52	-4.33	-47.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=N1	REAL250004988144	0	37	0.0	-40.09	314.43	-2.51	-42.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004988146	0	34	0.0	-52.63	296.28	-3.38	-56.01
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=N1	REAL250004988147	0	34	0.0	-61.79	301.63	-4.84	-66.63
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988148	0	32	0.0	-42.16	299.14	-2.44	-44.60
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)N=C2)CCC1	REAL250004988149	0	37	0.0	-44.32	311.14	-2.07	-46.39
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988150	0	36	0.0	-38.76	310.28	-2.45	-41.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=N1	REAL250004988151	0	37	0.0	-36.77	322.01	-1.73	-38.50
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=N1	REAL250004988152	0	37	0.0	-61.54	314.03	-2.29	-63.83
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=N1	REAL250004988153	0	37	0.0	-43.04	313.49	-3.14	-46.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=N1	REAL250004988154	1	37	0.0	-42.42	322.63	-2.83	-45.25
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=N1	REAL250004988155	1	37	0.0	-44.45	317.42	-2.99	-47.44
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988156	0	36	0.0	-54.05	310.66	-2.56	-56.61
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988157	0	36	0.0	-39.98	307.45	-2.55	-42.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004988158	0	34	0.0	-62.38	297.25	-3.94	-66.32
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250004988159	0	36	0.0	-60.18	305.20	-3.82	-64.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=N1	REAL250004988160	0	37	0.0	-42.25	309.52	-2.27	-44.52
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250004988161	1	34	0.0	-43.75	300.22	-3.45	-47.20
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=N1	REAL250004988162	0	36	0.0	-65.12	310.20	-3.81	-68.93
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988163	0	33	0.0	-40.49	288.59	-3.29	-43.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)N=C2)CC1	REAL250004988164	0	34	0.0	-45.94	301.49	-2.80	-48.74
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004988166	0	37	0.0	-66.10	314.95	-3.32	-69.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004988167	0	32	0.0	-62.17	288.73	-3.20	-65.37
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250004988168	0	35	0.0	-60.99	303.92	-2.28	-63.27
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988169	1	34	0.0	-40.78	303.85	-3.81	-44.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=N1	REAL250004988172	0	37	0.0	-57.12	312.47	-2.34	-59.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=N1	REAL250004988173	0	37	0.0	-40.09	314.42	-2.51	-42.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=N1	REAL250004988174	0	37	0.0	-40.00	318.61	-2.72	-42.72
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=N1	REAL250004988175	0	37	0.0	-63.30	321.96	-3.12	-66.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=N1	REAL250004988176	0	37	0.0	-67.04	318.66	-3.20	-70.24
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=N1	REAL250004988177	0	37	0.0	-50.39	313.84	-3.38	-53.77
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=N1	REAL250004988178	0	37	0.0	-60.69	319.91	-2.88	-63.57
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988179	0	36	0.0	-51.04	314.94	-2.39	-53.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250004988180	1	35	0.0	-46.54	305.49	-3.33	-49.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250004988181	0	33	0.0	-63.48	299.49	-4.28	-67.76
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988182	0	37	0.0	-50.76	327.74	-1.84	-52.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=N1	REAL250004988184	0	37	0.0	-59.47	315.71	-3.37	-62.84
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250004988185	0	35	0.0	-64.84	310.12	-3.21	-68.05
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988190	0	36	0.0	-40.74	307.12	-3.46	-44.20
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988191	0	36	0.0	-41.08	307.12	-3.46	-44.54
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004988192	0	37	0.0	-57.16	313.32	-3.26	-60.42
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988194	1	36	0.0	-43.68	311.02	-3.57	-47.25
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=N1	REAL250004988195	0	37	0.0	-44.32	314.85	-2.88	-47.20
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250004988196	0	31	0.0	-60.55	281.86	-4.36	-64.91
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=N1	REAL250004988197	0	37	0.0	-63.70	317.07	-3.39	-67.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250004988198	0	35	0.0	-72.40	308.88	-3.18	-75.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250004988199	0	35	0.0	-56.06	304.09	-2.48	-58.54
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=N1	REAL250004988200	0	37	0.0	-54.80	315.05	-2.42	-57.22
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988201	1	35	0.0	-41.39	304.34	-0.36	-41.75
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988202	1	35	0.0	-42.82	303.10	-0.11	-42.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988203	0	35	0.0	-39.08	304.50	-0.02	-39.10
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988204	0	33	0.0	-36.74	289.76	0.63	-36.11
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988205	0	35	0.0	-39.05	304.50	-0.02	-39.07
O=C([N-]S(=O)(=O)CCC(F)(F)F)C12CC(C1)C[NH2+]2	REAL250004988206	0	31	0.0	-45.30	280.07	0.07	-45.23
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988207	1	33	0.0	-42.74	299.72	-0.30	-43.04
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988208	0	33	0.0	-52.49	285.72	0.15	-52.34
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988209	0	32	0.0	-63.81	282.57	-1.00	-64.81
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004988210	0	30	0.0	-45.15	277.02	-1.13	-46.28
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988211	0	32	0.0	-57.10	277.28	-1.22	-58.32
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988212	0	31	0.0	-74.68	284.71	-0.57	-75.25
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988213	0	33	0.0	-42.17	291.56	-0.14	-42.31
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988214	0	33	0.0	-55.79	294.77	0.57	-55.22
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988215	0	33	0.0	-65.16	295.08	-1.68	-66.84
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004988216	0	33	0.0	-55.26	295.68	-0.42	-55.68
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988217	0	33	0.0	-66.52	294.94	-0.42	-66.94
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988218	0	33	0.0	-37.00	285.57	-0.40	-37.40
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988219	0	30	0.0	-53.37	273.79	-1.03	-54.40
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004988220	0	31	0.0	-40.88	275.56	0.20	-40.68
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988221	0	31	0.0	-44.25	276.69	-1.28	-45.53
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004988222	0	31	0.0	-41.02	274.14	0.11	-40.91
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCC[NH2+]1	REAL250004988223	0	30	0.0	-38.45	270.26	-0.18	-38.63
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC[NH2+]CC1	REAL250004988224	0	33	0.0	-61.41	288.49	0.39	-61.02
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988227	0	29	0.0	-61.86	268.90	-1.62	-63.48
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCC[NH2+]C1	REAL250004988228	0	33	0.0	-56.91	288.35	0.35	-56.56
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988229	1	32	0.0	-41.56	281.52	-0.68	-42.24
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988230	1	35	0.0	-41.29	304.06	-0.37	-41.66
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988231	0	32	0.0	-67.07	290.40	-0.83	-67.90
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988233	1	29	0.0	-41.56	265.41	-1.62	-43.18
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCCC1	REAL250004988237	1	33	0.0	-48.47	289.30	-0.55	-49.02
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988238	0	35	0.0	-68.96	311.89	-0.05	-69.01
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988240	0	29	0.0	-51.72	269.14	-0.53	-52.25
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004988241	0	31	0.0	-39.22	279.59	0.45	-38.77
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988242	1	33	0.0	-45.21	291.39	-0.07	-45.28
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988243	0	29	0.0	-39.90	264.55	-1.59	-41.49
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988244	1	35	0.0	-44.92	302.09	-0.30	-45.22
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC[NH2+]C1	REAL250004988245	0	30	0.0	-50.99	269.64	-0.40	-51.39
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988246	0	30	0.0	-62.17	284.81	-4.55	-66.72
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988247	0	33	0.0	-38.61	300.94	1.32	-37.29
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988248	0	33	0.0	-48.49	300.81	1.03	-47.46
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988249	0	32	0.0	-36.73	286.43	0.28	-36.45
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988250	0	35	0.0	-48.53	307.99	0.85	-47.68
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988251	0	30	0.0	-36.59	279.25	0.47	-36.12
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1CCCC[NH2+]1	REAL250004988252	0	33	0.0	-37.05	288.47	0.66	-36.39
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988253	0	29	0.0	-38.98	264.47	-0.56	-39.54
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988254	1	32	0.0	-41.97	280.62	-1.02	-42.99
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CCC[NH2+]1	REAL250004988255	0	30	0.0	-38.59	269.57	-0.19	-38.78
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CCCC[NH2+]1	REAL250004988256	0	33	0.0	-37.12	288.45	0.65	-36.47
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988257	1	32	0.0	-42.03	280.21	-1.02	-43.05
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988258	1	35	0.0	-41.83	299.53	-0.05	-41.88
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004988259	0	31	0.0	-66.12	282.39	0.43	-65.69
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988260	0	33	0.0	-36.30	290.01	0.69	-35.61
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1C[NH2+]CCO1	REAL250004988261	0	31	0.0	-60.10	280.55	-0.92	-61.02
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988262	0	29	0.0	-38.54	269.27	-0.24	-38.78
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988263	0	30	0.0	-61.81	273.78	-1.20	-63.01
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988264	1	32	0.0	-41.88	286.91	-0.86	-42.74
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CSC[NH2+]1	REAL250004988265	1	28	0.0	-38.23	271.35	-0.38	-38.61
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988266	1	33	0.0	-44.11	299.08	-2.56	-46.67
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988267	0	29	0.0	-38.95	264.48	-0.57	-39.52
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988268	1	35	0.0	-41.88	308.41	-0.08	-41.96
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988269	0	29	0.0	-57.43	264.80	-1.73	-59.16
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC[NH2+]C1	REAL250004988270	0	33	0.0	-51.95	289.02	0.10	-51.85
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988271	0	29	0.0	-39.87	264.55	-1.59	-41.46
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988272	0	29	0.0	-39.90	264.55	-1.59	-41.49
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988273	0	35	0.0	-37.51	296.74	-0.16	-37.67
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004988275	1	30	0.0	-47.53	271.13	-1.08	-48.61
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC[NH2+]1	REAL250004988277	0	33	0.0	-43.35	288.49	0.56	-42.79
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988279	0	30	0.0	-58.45	281.20	-2.06	-60.51
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988280	0	35	0.0	-58.93	303.26	-0.44	-59.37
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988281	0	32	0.0	-60.74	286.87	-0.88	-61.62
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988282	0	32	0.0	-55.50	279.46	-1.33	-56.83
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(F)CC[NH2+]C1	REAL250004988283	0	30	0.0	-53.21	276.41	-0.36	-53.57
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988284	1	29	0.0	-41.58	265.41	-1.62	-43.20
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988285	0	33	0.0	-37.93	290.31	0.16	-37.77
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988288	0	35	0.0	-64.35	293.84	-0.48	-64.83
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C[NH2+]C1	REAL250004988289	0	30	0.0	-50.96	272.15	-0.69	-51.65
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988290	0	30	0.0	-59.06	279.83	-2.31	-61.37
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988291	0	28	0.0	-40.52	275.02	0.26	-40.26
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988292	0	35	0.0	-37.99	308.56	1.20	-36.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004988293	0	33	0.0	-44.79	287.02	0.64	-44.15
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988294	0	32	0.0	-37.18	286.15	0.28	-36.90
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988295	0	35	0.0	-36.86	307.64	1.04	-35.82
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988296	0	33	0.0	-35.18	296.14	1.00	-34.18
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988297	0	33	0.0	-60.15	289.91	0.39	-59.76
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1C[NH2+]CCO1	REAL250004988298	0	31	0.0	-60.12	280.55	-0.92	-61.04
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004988300	0	33	0.0	-40.43	288.14	-0.54	-40.97
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988301	1	33	0.0	-41.66	296.85	-0.07	-41.73
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1C[NH2+]CCO1	REAL250004988303	0	31	0.0	-60.14	280.55	-0.92	-61.06
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CCC1	REAL250004988304	1	33	0.0	-42.45	293.31	-0.28	-42.73
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988305	0	32	0.0	-52.51	286.54	0.15	-52.36
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988306	0	32	0.0	-37.87	282.09	0.20	-37.67
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988307	0	30	0.0	-61.81	273.77	-1.20	-63.01
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988308	0	32	0.0	-58.40	281.08	-1.09	-59.49
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988310	0	35	0.0	-62.06	312.14	1.05	-61.01
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CSC[NH2+]1	REAL250004988311	1	28	0.0	-37.25	271.56	-0.34	-37.59
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988312	0	33	0.0	-40.44	285.41	0.44	-40.00
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988314	0	31	0.0	-37.45	276.66	-3.02	-40.47
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988315	0	33	0.0	-37.84	297.45	-2.46	-40.30
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988316	1	30	0.0	-41.78	276.11	-0.73	-42.51
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988317	0	32	0.0	-63.51	286.07	-1.10	-64.61
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988318	0	29	0.0	-38.95	264.47	-0.57	-39.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004988319	0	30	0.0	-45.68	277.38	-0.08	-45.76
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988320	1	35	0.0	-41.90	308.41	-0.08	-41.98
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988323	0	33	0.0	-64.48	290.87	-0.60	-65.08
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC[NH2+]C1	REAL250004988324	0	28	0.0	-61.97	264.60	-0.47	-62.44
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CCC[NH2+]C1	REAL250004988325	0	31	0.0	-61.13	279.80	0.42	-60.71
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988326	1	30	0.0	-39.27	279.72	-1.11	-40.38
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1CCC[NH2+]C1	REAL250004988329	0	33	0.0	-56.94	288.35	0.36	-56.58
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988330	0	30	0.0	-70.20	291.93	-1.04	-71.24
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988331	0	33	0.0	-37.97	290.30	0.16	-37.81
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988332	0	33	0.0	-37.97	290.80	0.14	-37.83
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988333	1	35	0.0	-44.90	294.80	-0.48	-45.38
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988334	0	33	0.0	-63.18	302.15	-2.22	-65.40
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988335	0	33	0.0	-62.68	297.83	-0.41	-63.09
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988336	0	33	0.0	-65.37	294.54	-0.49	-65.86
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004988337	0	33	0.0	-49.92	289.72	-0.67	-50.59
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988338	0	35	0.0	-59.65	305.32	-0.07	-59.72
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004988339	0	33	0.0	-59.88	295.80	-0.17	-60.05
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988340	0	32	0.0	-49.57	290.82	0.32	-49.25
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC=CC1	REAL250004988342	1	31	0.0	-47.05	281.36	-0.62	-47.67
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988343	0	29	0.0	-62.57	275.37	-1.57	-64.14
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988344	0	33	0.0	-49.23	303.62	0.87	-48.36
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988346	0	33	0.0	-56.72	291.25	-0.69	-57.41
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C[C@@H]12	REAL250004988347	0	31	0.0	-63.66	286.01	-0.48	-64.14
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988351	0	35	0.0	-38.83	299.65	-0.27	-39.10
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988352	0	35	0.0	-37.53	297.15	-0.18	-37.71
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988354	0	32	0.0	-38.94	283.00	-0.79	-39.73
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988355	0	32	0.0	-38.91	283.00	-0.79	-39.70
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988356	0	33	0.0	-47.49	290.65	-0.66	-48.15
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988359	1	32	0.0	-41.89	286.91	-0.86	-42.75
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988360	0	32	0.0	-63.78	287.00	-1.01	-64.79
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988361	0	33	0.0	-44.94	290.72	-0.17	-45.11
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988362	0	27	0.0	-59.25	257.75	-1.65	-60.90
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC([NH3+])C1	REAL250004988363	0	33	0.0	-63.17	292.33	-0.70	-63.87
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C[C@H]12	REAL250004988364	0	31	0.0	-71.58	284.76	-0.45	-72.03
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1C=CC[NH2+]C1	REAL250004988365	0	31	0.0	-54.28	279.97	0.23	-54.05
CC1CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C[NH2+]1	REAL250004988366	0	33	0.0	-54.01	290.96	0.30	-53.71
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988367	0	42	0.0	-54.80	324.16	1.53	-53.27
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CCOCC2)CC1	REAL250004988368	0	41	0.0	-42.02	317.89	-0.16	-42.18
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CCCCC2)CC1	REAL250004988369	0	43	0.0	-42.51	329.93	2.12	-40.39
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CC1	REAL250004988370	0	38	0.0	-70.66	304.18	1.01	-69.65
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250004988371	0	37	0.0	-38.66	295.09	1.88	-36.78
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250004988372	0	35	0.0	-73.95	289.47	0.60	-73.35
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3CCC2CC3)CC1	REAL250004988373	1	41	0.0	-52.12	310.13	1.48	-50.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004988374	0	37	0.0	-49.88	292.06	1.74	-48.14
CC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250004988376	0	35	0.0	-46.11	284.16	1.38	-44.73
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC[NH2+]C1	REAL250004988378	0	41	0.0	-47.16	321.47	1.08	-46.08
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250004988379	0	35	0.0	-48.41	283.70	1.20	-47.21
CC1(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CC1	REAL250004988380	0	38	0.0	-67.10	300.67	2.12	-64.98
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC([NH3+])CC3)CC1	REAL250004988381	0	41	0.0	-78.82	327.29	1.83	-76.99
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988383	0	39	0.0	-42.42	314.65	1.28	-41.14
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988384	0	39	0.0	-48.14	327.11	0.54	-47.60
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])S2)CC1	REAL250004988385	0	31	0.0	-83.97	286.67	0.29	-83.68
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988386	0	39	0.0	-42.34	314.65	1.28	-41.06
CC1(S(=O)(=O)[N-]C(=O)C(C#N)C2CC[NH2+]CC2)CC1	REAL250004988387	0	38	0.0	-64.17	312.43	1.72	-62.45
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250004988388	0	37	0.0	-60.98	301.48	1.88	-59.10
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCC[NH2+]C1	REAL250004988389	0	43	0.0	-70.68	329.73	2.69	-67.99
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC[NH2+]CC1	REAL250004988390	0	43	0.0	-73.13	329.91	2.72	-70.41
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004988391	0	33	0.0	-83.06	300.93	-1.25	-84.31
CC1(S(=O)(=O)[N-]C(=O)CC2CSCC[NH2+]2)CC1	REAL250004988392	0	35	0.0	-40.56	294.70	1.63	-38.93
CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC(C2)[NH2+]3)CC1	REAL250004988393	0	41	0.0	-67.03	299.60	1.89	-65.14
CC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250004988394	0	35	0.0	-74.66	283.37	1.74	-72.92
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCCCC2)CC1	REAL250004988395	1	43	0.0	-46.88	322.32	1.77	-45.11
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988397	0	39	0.0	-51.06	301.40	0.29	-50.77
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2(C)[NH3+])CC1	REAL250004988398	0	40	0.0	-41.76	302.05	0.97	-40.79
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CC[NH2+]CC3=N2)CC1	REAL250004988399	0	37	0.0	-84.75	311.27	1.32	-83.43
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CC1	REAL250004988400	0	37	0.0	-59.32	294.20	1.04	-58.28
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988401	1	37	0.0	-38.74	321.96	0.55	-38.19
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CC([NH3+])CC3=C2)CC1	REAL250004988403	0	38	0.0	-92.84	318.45	2.35	-90.49
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]CC1	REAL250004988404	0	41	0.0	-56.78	321.48	0.84	-55.94
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]C1	REAL250004988405	0	38	0.0	-55.86	309.31	0.22	-55.64
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)CC1	REAL250004988406	1	37	0.0	-56.86	317.92	0.96	-55.90
CC(C)C(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)[NH3+]	REAL250004988408	0	39	0.0	-63.89	298.09	1.10	-62.79
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988409	0	42	0.0	-40.66	309.31	1.30	-39.36
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CC1	REAL250004988410	1	34	0.0	-51.59	296.42	0.18	-51.41
CC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)CC1	REAL250004988411	0	37	0.0	-68.85	293.75	0.51	-68.34
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CC1	REAL250004988412	0	38	0.0	-50.47	306.75	2.23	-48.24
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC[NH2+]1	REAL250004988413	0	37	0.0	-46.87	292.50	2.24	-44.63
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988414	0	40	0.0	-47.47	329.42	3.67	-43.80
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250004988415	0	31	0.0	-78.97	278.30	-0.70	-79.67
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC[NH2+]C3)=NN2)CC1	REAL250004988416	0	38	0.0	-67.93	318.42	0.05	-67.88
CC1(S(=O)(=O)[N-]C(=O)C2=NNC(C3CC[NH2+]C3)=C2)CC1	REAL250004988416	1	38	0.0	-87.67	319.59	0.25	-87.42
CC1(S(=O)(=O)[N-]C(=O)CCSCCC[NH3+])CC1	REAL250004988418	0	37	0.0	-77.12	323.75	1.07	-76.05
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988419	0	34	0.0	-70.56	283.73	-1.12	-71.68
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250004988420	0	35	0.0	-85.17	294.48	0.66	-84.51
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CC1	REAL250004988421	1	38	0.0	-50.26	306.08	1.35	-48.91
CC1(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CC1	REAL250004988422	0	36	0.0	-84.02	305.91	2.33	-81.69
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988423	0	42	0.0	-50.48	320.75	1.09	-49.39
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988424	0	37	0.0	-57.78	295.00	1.55	-56.23
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CC[NH2+]CC2)CC1	REAL250004988425	0	41	0.0	-74.30	329.01	3.05	-71.25
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250004988426	0	34	0.0	-54.24	282.84	0.84	-53.40
CC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250004988427	0	35	0.0	-55.07	291.20	-1.67	-56.74
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004988429	0	37	0.0	-69.22	297.74	0.55	-68.67
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250004988430	0	37	0.0	-46.75	286.87	0.53	-46.22
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004988431	0	37	0.0	-58.11	291.21	0.33	-57.78
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCCC[C@H]2[NH3+])CC1	REAL250004988432	0	40	0.0	-47.50	303.76	1.13	-46.37
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250004988433	0	37	0.0	-70.36	298.60	0.62	-69.74
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]1	REAL250004988434	0	37	0.0	-64.65	298.12	1.62	-63.03
CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CC1	REAL250004988436	0	36	0.0	-36.95	286.04	1.96	-34.99
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CC1	REAL250004988437	0	38	0.0	-39.99	310.60	2.50	-37.49
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCOCC3)CC1	REAL250004988442	0	39	0.0	-48.22	299.62	0.07	-48.15
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CC1	REAL250004988443	0	38	0.0	-47.83	303.36	1.61	-46.22
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988445	0	38	0.0	-50.80	309.78	0.04	-50.76
CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250004988446	0	35	0.0	-65.37	284.40	-0.50	-65.87
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CC1	REAL250004988448	0	38	0.0	-73.21	311.96	2.25	-70.96
CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[NH2+]C[C@@H]2CCO3)CC1	REAL250004988449	0	36	0.0	-62.60	293.32	-0.55	-63.15
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCOC2)CC1	REAL250004988450	0	38	0.0	-58.57	293.14	-0.33	-58.90
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC(C[NH3+])=C1	REAL250004988452	0	34	0.0	-82.08	295.88	-0.05	-82.13
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)C[NH2+]CCO1	REAL250004988453	0	39	0.0	-49.51	315.95	-1.11	-50.62
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988454	0	34	0.0	-46.83	287.01	-0.74	-47.57
CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250004988455	0	37	0.0	-53.95	311.14	2.39	-51.56
CC1(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CC1	REAL250004988456	0	38	0.0	-60.19	308.73	2.21	-57.98
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCOCC1	REAL250004988457	0	41	0.0	-59.69	301.31	0.24	-59.45
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250004988458	1	30	0.0	-56.64	268.89	-4.25	-60.89
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250004988459	0	31	0.0	-59.26	273.89	-0.39	-59.65
CC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CC1	REAL250004988460	0	38	0.0	-58.65	298.94	1.84	-56.81
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988461	0	38	0.0	-55.14	312.88	2.13	-53.01
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250004988462	0	40	0.0	-69.39	304.81	1.06	-68.33
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988464	0	37	0.0	-55.09	298.85	1.46	-53.63
CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCC[NH3+])C=C2)CC1	REAL250004988465	0	37	0.0	-91.42	320.34	-0.17	-91.59
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)C[NH2+]CC3C#N)CC1	REAL250004988466	0	39	0.0	-89.77	323.83	1.94	-87.83
CC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250004988467	0	35	0.0	-73.55	285.42	1.70	-71.85
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCC([NH3+])C3=C2)CC1	REAL250004988468	0	38	0.0	-84.42	317.85	-0.28	-84.70
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250004988469	0	35	0.0	-60.50	277.55	0.98	-59.52
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250004988470	0	35	0.0	-48.82	284.01	1.69	-47.13
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(CC[NH3+])=N2)CC1	REAL250004988471	0	33	0.0	-88.00	302.82	-1.16	-89.16
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250004988474	0	34	0.0	-88.56	295.06	1.22	-87.34
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC3=CC=CC=C3C[NH2+]2)CC1	REAL250004988477	1	38	0.0	-40.41	315.24	3.27	-37.14
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988478	0	39	0.0	-41.69	310.68	1.93	-39.76
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC2=CC=CC=C2)CC1	REAL250004988480	0	40	0.0	-43.32	331.01	2.74	-40.58
CC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250004988481	0	39	0.0	-77.24	322.04	1.26	-75.98
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2=CC=CC=C2)CC1	REAL250004988482	0	37	0.0	-41.17	309.81	1.99	-39.18
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250004988483	0	34	0.0	-78.07	295.06	1.21	-76.86
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250004988488	0	37	0.0	-64.73	294.79	1.60	-63.13
CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CC1	REAL250004988490	0	38	0.0	-66.87	303.94	2.22	-64.65
CC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250004988491	0	36	0.0	-64.25	290.54	-1.24	-65.49
CC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250004988492	0	37	0.0	-60.63	291.21	0.36	-60.27
COC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]CC1	REAL250004988494	0	38	0.0	-52.91	296.03	-0.32	-53.23
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988495	1	34	0.0	-48.41	298.80	0.13	-48.28
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988497	1	34	0.0	-48.39	298.79	0.13	-48.26
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]C2)CC1	REAL250004988498	0	40	0.0	-68.89	317.22	2.33	-66.56
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC3=CC=CC=C32)CC1	REAL250004988499	1	38	0.0	-43.20	309.33	3.83	-39.37
CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]CC2)CC1	REAL250004988501	0	40	0.0	-72.43	317.22	2.34	-70.09
CC1(S(=O)(=O)[N-]C(=O)COC2CCC[NH2+]C2)CC1	REAL250004988502	0	38	0.0	-71.57	311.37	1.25	-70.32
CC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250004988503	1	29	0.0	-39.59	258.04	0.17	-39.42
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988504	1	34	0.0	-47.63	287.73	-2.04	-49.67
CC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250004988506	0	37	0.0	-51.15	294.73	1.58	-49.57
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2=CC=CC=C2)CC1	REAL250004988507	0	37	0.0	-60.76	311.09	1.61	-59.15
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CC1	REAL250004988508	0	37	0.0	-54.80	290.87	1.28	-53.52
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CC1	REAL250004988509	0	37	0.0	-44.35	290.82	1.51	-42.84
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]C1	REAL250004988510	0	37	0.0	-52.14	292.17	1.93	-50.21
CC1(S(=O)(=O)[N-]C(=O)CCC([NH3+])C2=CC=CC=C2)CC1	REAL250004988512	0	40	0.0	-66.57	332.10	2.70	-63.87
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250004988514	0	37	0.0	-78.68	297.75	0.56	-78.12
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250004988515	0	37	0.0	-60.65	291.21	0.37	-60.28
CC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250004988517	0	35	0.0	-40.75	286.16	-0.52	-41.27
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C[NH3+])=N2)CC1	REAL250004988519	1	30	0.0	-82.52	281.31	-1.91	-84.43
CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC2=CC=CC=C2)CC1	REAL250004988524	0	40	0.0	-43.41	331.03	2.73	-40.68
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988526	0	37	0.0	-43.80	316.39	0.97	-42.83
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC[NH2+]1	REAL250004988528	0	38	0.0	-48.85	308.43	2.39	-46.46
CC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CCCCC2)CC1	REAL250004988529	0	43	0.0	-52.19	317.19	1.63	-50.56
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250004988531	0	37	0.0	-39.55	289.14	1.58	-37.97
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250004988534	0	31	0.0	-81.89	277.99	-0.70	-82.59
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CC=CC=C32)CC1	REAL250004988535	0	38	0.0	-60.73	306.08	3.33	-57.40
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250004988536	0	35	0.0	-47.40	283.76	1.11	-46.29
CC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250004988537	0	31	0.0	-57.99	265.55	0.20	-57.79
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988538	0	36	0.0	-62.17	290.03	-1.56	-63.73
CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CCCO2)CC1	REAL250004988539	0	38	0.0	-42.94	313.99	0.63	-42.31
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988540	0	40	0.0	-62.57	327.82	-2.02	-64.59
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])CC2=CC=CC=C2)CC1	REAL250004988541	0	40	0.0	-43.43	331.03	2.73	-40.70
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C([NH3+])C1=CC=CC=C1	REAL250004988543	0	40	0.0	-40.14	320.80	2.48	-37.66
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CC[NH2+]CC3=C2)CC1	REAL250004988544	0	38	0.0	-80.41	315.21	3.26	-77.15
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CC[NH2+]C3)CC1	REAL250004988545	0	38	0.0	-72.09	309.60	3.19	-68.90
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCCCC2)CC1	REAL250004988546	1	43	0.0	-45.11	334.61	2.05	-43.06
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250004988549	0	35	0.0	-60.39	289.09	1.27	-59.12
CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250004988551	0	35	0.0	-56.84	289.16	1.44	-55.40
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(F)F)CC1	REAL250004988553	0	34	0.0	-72.48	286.21	0.99	-71.49
CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CC1	REAL250004988554	0	38	0.0	-47.81	309.95	2.52	-45.29
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CC1	REAL250004988555	0	32	0.0	-70.78	285.39	-1.59	-72.37
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988559	0	42	0.0	-42.23	302.11	2.74	-39.49
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CN(C)N=C1	REAL250004988560	1	37	0.0	-45.90	314.97	0.63	-45.27
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988561	0	38	0.0	-62.63	308.93	-0.14	-62.77
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988562	1	39	0.0	-44.72	311.37	0.83	-43.89
CC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250004988565	0	35	0.0	-70.53	289.07	0.17	-70.36
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988566	0	37	0.0	-43.34	287.27	1.63	-41.71
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CC1	REAL250004988567	0	33	0.0	-85.94	294.61	-2.40	-88.34
CC1(S(=O)(=O)[N-]C(=O)CC2[NH2+]CC3=CC=CC=C32)CC1	REAL250004988569	0	38	0.0	-39.81	316.54	3.18	-36.63
CC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CC1	REAL250004988571	0	35	0.0	-45.69	283.20	-0.65	-46.34
CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250004988573	0	37	0.0	-67.03	300.99	1.68	-65.35
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C[NH2+]CC3=C2)CC1	REAL250004988574	0	35	0.0	-83.08	298.15	2.49	-80.59
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988576	1	37	0.0	-45.05	309.87	1.01	-44.04
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988577	0	39	0.0	-40.76	301.71	0.74	-40.02
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250004988578	0	37	0.0	-55.75	288.27	1.40	-54.35
CC1(S(=O)(=O)[N-]C(=O)COCC2CCC[NH2+]C2)CC1	REAL250004988580	0	41	0.0	-75.37	332.78	1.95	-73.42
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CC1	REAL250004988582	0	37	0.0	-49.62	289.89	1.68	-47.94
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250004988584	0	34	0.0	-43.52	286.50	1.26	-42.26
CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250004988585	0	37	0.0	-70.04	287.94	1.66	-68.38
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988586	0	37	0.0	-45.34	290.90	1.46	-43.88
CC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250004988587	0	37	0.0	-55.67	288.16	1.44	-54.23
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250004988588	0	33	0.0	-69.68	290.39	-0.63	-70.31
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC[NH3+])N=N2)CC1	REAL250004988589	0	36	0.0	-85.59	316.11	-1.64	-87.23
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004988590	0	37	0.0	-85.41	312.76	1.93	-83.48
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988594	1	39	0.0	-45.54	314.62	0.96	-44.58
CC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250004988595	0	37	0.0	-56.74	293.78	0.41	-56.33
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CC1	REAL250004988596	0	38	0.0	-62.19	293.53	1.72	-60.47
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988597	0	39	0.0	-40.83	301.71	0.74	-40.09
CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)C[NH2+]2)CC1	REAL250004988598	0	40	0.0	-40.27	318.99	2.19	-38.08
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250004988599	1	29	0.0	-40.26	260.21	0.18	-40.08
CC1(S(=O)(=O)[N-]C(=O)C2(C3CC[NH2+]CC3)CC2)CC1	REAL250004988600	0	41	0.0	-59.41	322.65	2.98	-56.43
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988601	1	37	0.0	-53.00	297.77	0.65	-52.35
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2(C)C)CC1	REAL250004988602	1	40	0.0	-52.77	306.85	1.35	-51.42
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250004988604	1	35	0.0	-46.00	288.94	-1.67	-47.67
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C[NH2+]2)CC1	REAL250004988605	0	35	0.0	-46.72	303.95	1.77	-44.95
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988606	0	39	0.0	-41.98	306.31	0.88	-41.10
CC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2CCCC[NH2+]2)CC1	REAL250004988607	0	40	0.0	-59.25	317.29	2.59	-56.66
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC[NH3+])C=C2)CC1	REAL250004988608	0	37	0.0	-90.98	316.57	2.00	-88.98
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988609	1	36	0.0	-55.15	309.52	-0.30	-55.45
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCCC2)CC1	REAL250004988611	0	40	0.0	-64.94	316.85	1.40	-63.54
CC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250004988613	1	33	0.0	-43.70	265.27	-0.48	-44.18
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988614	0	34	0.0	-41.13	286.10	-1.94	-43.07
CC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250004988615	0	35	0.0	-58.43	285.38	1.61	-56.82
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988616	0	36	0.0	-44.25	304.80	-0.22	-44.47
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988617	1	37	0.0	-52.27	291.36	0.47	-51.80
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988619	0	37	0.0	-60.55	293.61	1.08	-59.47
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988621	0	33	0.0	-44.02	282.85	-2.30	-46.32
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(C)C)CC1	REAL250004988622	0	40	0.0	-62.58	302.17	1.63	-60.95
CC1(S(=O)(=O)[N-]C(=O)C2=C3CC([NH3+])CCN3N=C2)CC1	REAL250004988623	0	38	0.0	-78.33	316.60	-0.28	-78.61
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250004988624	0	33	0.0	-77.08	290.08	-0.61	-77.69
CC1(S(=O)(=O)[N-]C(=O)C2=COC([C@@H]3CCC[NH2+]3)=N2)CC1	REAL250004988625	0	37	0.0	-71.96	317.54	-1.41	-73.37
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC(C[NH3+])=N1	REAL250004988627	1	33	0.0	-79.24	298.75	-1.09	-80.33
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2CCOC2)CC1	REAL250004988628	0	38	0.0	-55.40	300.68	-0.57	-55.97
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCCC[NH2+]2)CC1	REAL250004988629	0	40	0.0	-59.21	317.29	2.58	-56.63
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)(C)C2)CC1	REAL250004988630	1	40	0.0	-53.08	315.69	1.06	-52.02
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)OC3)CC1	REAL250004988632	0	36	0.0	-76.21	301.84	-1.38	-77.59
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988633	1	35	0.0	-56.69	293.20	-1.59	-58.28
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2C[NH3+])CC1	REAL250004988634	0	40	0.0	-59.32	304.93	1.02	-58.30
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCC[NH2+]CC2)CC1	REAL250004988635	0	40	0.0	-73.80	314.79	1.94	-71.86
CC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])C2CCC2)CC1	REAL250004988636	0	40	0.0	-54.15	315.04	1.54	-52.61
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(F)F)CC1	REAL250004988637	0	34	0.0	-63.97	289.87	0.95	-63.02
CC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250004988638	0	35	0.0	-76.96	289.84	-0.73	-77.69
CC1(S(=O)(=O)[N-]C(=O)C2=C3C[NH2+]CCN3C=N2)CC1	REAL250004988639	0	35	0.0	-75.45	295.43	1.47	-73.98
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CC1	REAL250004988643	0	38	0.0	-60.98	301.02	1.72	-59.26
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250004988644	0	37	0.0	-60.24	301.45	1.96	-58.28
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCOCC2)CC1	REAL250004988645	0	41	0.0	-68.10	317.93	-0.68	-68.78
CC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250004988646	0	41	0.0	-83.17	332.05	0.90	-82.27
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC=CCC2)CC1	REAL250004988649	1	41	0.0	-44.65	326.83	2.00	-42.65
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCOC2)CC1	REAL250004988650	0	38	0.0	-70.46	306.15	-1.24	-71.70
CC1(S(=O)(=O)[N-]C(=O)CC[C@]2(C)CCC[NH2+]2)CC1	REAL250004988651	0	40	0.0	-58.44	316.12	2.08	-56.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC(OC)C1	REAL250004988653	0	38	0.0	-53.78	309.04	0.15	-53.63
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCOCC2(C)C)CC1	REAL250004988654	1	41	0.0	-49.77	306.05	-0.43	-50.20
CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250004988655	1	35	0.0	-51.70	287.06	-3.40	-55.10
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C[NH2+]2)CC1	REAL250004988656	0	40	0.0	-39.44	311.40	2.28	-37.16
CC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250004988657	0	33	0.0	-47.17	275.46	-1.22	-48.39
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC23CCC3)CC1	REAL250004988658	0	41	0.0	-61.73	309.99	2.40	-59.33
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988659	0	40	0.0	-38.47	331.20	3.63	-34.84
CC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC2CCCCC2)CC1	REAL250004988660	1	43	0.0	-45.11	334.65	2.06	-43.05
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CNN=C32)CC1	REAL250004988665	0	35	0.0	-66.54	294.34	-0.47	-67.01
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CC1	REAL250004988666	0	38	0.0	-81.76	297.23	1.07	-80.69
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])CC2CCCC2)CC1	REAL250004988667	0	43	0.0	-44.48	335.08	2.17	-42.31
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CS2)CC1	REAL250004988668	0	31	0.0	-46.15	280.01	0.17	-45.98
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCCCO2)CC1	REAL250004988669	1	41	0.0	-39.45	326.49	0.56	-38.89
CC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250004988670	0	35	0.0	-70.53	294.61	0.53	-70.00
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CC1	REAL250004988671	0	38	0.0	-64.85	307.11	2.13	-62.72
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CC1	REAL250004988672	0	38	0.0	-46.15	294.69	1.80	-44.35
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988675	0	38	0.0	-70.70	308.44	0.72	-69.98
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250004988676	0	31	0.0	-52.73	274.39	-0.80	-53.53
CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C[NH2+]2)CC1	REAL250004988677	0	41	0.0	-39.29	325.51	2.86	-36.43
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CC1	REAL250004988678	0	38	0.0	-40.69	301.30	2.13	-38.56
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CCCCC2)CC1	REAL250004988679	0	43	0.0	-42.48	329.93	2.13	-40.35
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988680	0	37	0.0	-62.67	297.85	1.49	-61.18
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250004988681	0	40	0.0	-75.00	308.41	1.01	-73.99
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CC1	REAL250004988682	0	38	0.0	-39.13	310.45	2.43	-36.70
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(F)(F)C2)CC1	REAL250004988684	1	34	0.0	-50.31	295.81	0.31	-50.00
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988685	1	35	0.0	-49.81	292.81	-1.63	-51.44
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC[NH2+]CC1	REAL250004988686	0	41	0.0	-61.68	320.81	2.44	-59.24
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCOC2)CC1	REAL250004988688	1	38	0.0	-49.52	307.81	-0.84	-50.36
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988689	1	37	0.0	-63.67	314.32	-0.15	-63.82
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988690	0	37	0.0	-43.23	287.28	1.63	-41.60
CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCSC2)CC1	REAL250004988691	0	35	0.0	-42.15	292.05	0.52	-41.63
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988692	0	37	0.0	-62.65	297.85	1.49	-61.16
CC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250004988693	0	31	0.0	-75.71	280.57	-0.51	-76.22
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250004988694	0	34	0.0	-41.10	285.17	1.29	-39.81
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C[NH2+]C1	REAL250004988695	0	35	0.0	-60.27	291.79	0.83	-59.44
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C[NH2+]CCC3=C2)CC1	REAL250004988696	0	38	0.0	-86.87	315.21	3.26	-83.61
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C2(C)C)CC1	REAL250004988697	0	40	0.0	-61.37	312.47	1.87	-59.50
C=CC1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]CC1	REAL250004988698	0	41	0.0	-67.43	311.82	2.10	-65.33
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCCC3)C[NH2+]2)CC1	REAL250004988699	0	41	0.0	-42.05	320.31	2.52	-39.53
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C[NH2+]1	REAL250004988700	0	37	0.0	-43.13	291.93	1.72	-41.41
CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F)CC1	REAL250004988701	0	33	0.0	-46.39	297.54	1.42	-44.97
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]C[C@@H]3CCCC[C@H]23)CC1	REAL250004988702	0	41	0.0	-46.20	313.21	2.61	-43.59
CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)C[NH2+]2)CC1	REAL250004988703	0	41	0.0	-39.62	321.41	2.86	-36.76
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250004988704	0	31	0.0	-49.96	272.76	-0.87	-50.83
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2CC2CC2)CC1	REAL250004988705	0	41	0.0	-65.26	331.93	2.98	-62.28
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CCC2C3)CC1	REAL250004988707	1	41	0.0	-46.01	315.30	2.03	-43.98
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)[NH2+]C1	REAL250004988708	0	37	0.0	-45.79	290.91	1.46	-44.33
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988709	0	33	0.0	-52.97	290.28	-0.89	-53.86
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CC1	REAL250004988710	0	38	0.0	-42.18	306.39	2.05	-40.13
CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250004988712	0	34	0.0	-49.28	282.20	0.74	-48.54
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)[NH2+]C1	REAL250004988714	0	37	0.0	-45.73	290.90	1.45	-44.28
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3)CCC2[NH3+])CC1	REAL250004988715	0	41	0.0	-55.79	310.66	2.36	-53.43
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(C(F)F)C2)CC1	REAL250004988716	1	34	0.0	-58.30	291.71	0.28	-58.02
CC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250004988717	0	34	0.0	-68.59	290.80	-1.70	-70.29
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988718	0	39	0.0	-48.24	327.12	0.54	-47.70
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250004988719	0	35	0.0	-43.98	287.04	1.74	-42.24
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC[NH2+]CC3)CC2)CC1	REAL250004988720	0	39	0.0	-74.77	319.36	2.87	-71.90
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C[NH3+])CC2)CC1	REAL250004988721	0	40	0.0	-83.08	316.01	1.32	-81.76
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCC[NH2+]C3)O2)CC1	REAL250004988722	0	38	0.0	-78.84	315.38	2.00	-76.84
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCCCC2)CC1	REAL250004988723	1	40	0.0	-49.89	292.62	1.22	-48.67
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC[NH2+]CC1	REAL250004988724	0	43	0.0	-66.68	323.66	2.36	-64.32
CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2(C[NH3+])CC2)CC1	REAL250004988725	0	37	0.0	-53.45	320.66	0.42	-53.03
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CC1	REAL250004988726	0	38	0.0	-44.13	297.01	1.81	-42.32
CC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250004988728	0	35	0.0	-69.54	294.44	0.50	-69.04
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250004988730	0	37	0.0	-73.92	305.34	0.88	-73.04
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]CC1	REAL250004988731	0	39	0.0	-56.39	311.31	2.77	-53.62
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)C1(C)CC1)C2	REAL250004988736	0	39	0.0	-75.70	317.22	-0.32	-76.02
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988738	1	33	0.0	-39.15	287.20	-0.96	-40.11
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C3(CC3)C2)CC1	REAL250004988739	0	41	0.0	-60.09	326.64	2.86	-57.23
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CC1	REAL250004988742	0	38	0.0	-73.15	305.79	1.76	-71.39
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)[NH2+]1	REAL250004988743	0	37	0.0	-38.40	298.15	1.87	-36.53
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CC1	REAL250004988744	0	38	0.0	-43.73	293.23	1.61	-42.12
CC1(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CC1	REAL250004988745	0	38	0.0	-69.21	300.66	2.20	-67.01
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CC1	REAL250004988747	0	38	0.0	-58.12	307.53	1.96	-56.16
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2C[NH3+])CC1	REAL250004988748	0	40	0.0	-62.27	329.39	2.43	-59.84
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CC1	REAL250004988749	1	38	0.0	-51.44	300.71	1.10	-50.34
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C[NH3+])C=C2)CC1	REAL250004988750	0	37	0.0	-78.42	317.43	1.79	-76.63
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004988751	0	37	0.0	-69.22	297.74	0.55	-68.67
CC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CC(C)(C)O2)CC1	REAL250004988754	0	41	0.0	-73.28	324.08	1.48	-71.80
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC[NH2+]C1	REAL250004988755	0	37	0.0	-55.56	296.60	1.35	-54.21
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CC1	REAL250004988756	0	37	0.0	-41.54	299.53	1.41	-40.13
CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CC1	REAL250004988757	0	37	0.0	-41.57	299.54	1.40	-40.17
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250004988758	0	35	0.0	-50.48	287.27	-1.32	-51.80
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC[NH2+]CC3)CCC2)CC1	REAL250004988759	0	42	0.0	-75.53	334.29	3.26	-72.27
CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2C[NH2+]CC3)CC1	REAL250004988760	0	34	0.0	-70.94	291.28	0.64	-70.30
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2(C)C)CC1	REAL250004988761	0	40	0.0	-63.52	318.54	1.87	-61.65
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988762	0	39	0.0	-69.79	305.88	1.03	-68.76
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCC[NH2+]1	REAL250004988763	0	40	0.0	-58.90	309.52	2.21	-56.69
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CC[NH2+]2)CC1	REAL250004988764	0	41	0.0	-41.44	322.17	2.80	-38.64
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250004988765	1	37	0.0	-46.14	297.70	0.87	-45.27
CC1(S(=O)(=O)[N-]C(=O)C2(F)C[NH2+]CC23CCC3)CC1	REAL250004988766	0	38	0.0	-60.62	306.85	1.77	-58.85
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(C)(C)C2)CC1	REAL250004988767	1	40	0.0	-46.13	322.84	1.23	-44.90
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3(CCC3)C2)CC1	REAL250004988768	1	41	0.0	-46.79	331.43	2.04	-44.75
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3C[NH3+])CC1	REAL250004988769	0	41	0.0	-45.59	307.88	1.35	-44.24
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC3(CCC3)C2)CC1	REAL250004988772	0	41	0.0	-54.88	321.22	2.57	-52.31
CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]CC2)CC1	REAL250004988773	0	37	0.0	-57.47	294.97	1.57	-55.90
CC1(S(=O)(=O)[N-]C(=O)C23CCC([NH3+])(CC2)CC3)CC1	REAL250004988774	0	41	0.0	-84.57	317.71	1.26	-83.31
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CC1	REAL250004988776	0	38	0.0	-44.53	300.98	2.19	-42.34
CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CC1	REAL250004988777	0	37	0.0	-64.73	297.69	0.43	-64.30
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@@H]2CC[C@H](C3)[NH2+]2)CC1	REAL250004988778	0	39	0.0	-71.87	304.79	2.60	-69.27
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988780	1	40	0.0	-47.39	329.86	-0.32	-47.71
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988781	1	37	0.0	-47.54	309.59	-1.07	-48.61
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CC1	REAL250004988782	0	37	0.0	-41.60	299.57	1.41	-40.19
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCOCC2)CC1	REAL250004988783	1	41	0.0	-47.59	324.58	-0.10	-47.69
CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CS(=O)(=O)C2)CC1	REAL250004988784	0	34	0.0	-58.09	291.59	-4.03	-62.12
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250004988785	0	35	0.0	-67.85	291.34	-1.68	-69.53
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250004988786	0	37	0.0	-67.26	294.79	1.59	-65.67
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988787	1	39	0.0	-43.02	303.41	0.92	-42.10
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988788	0	38	0.0	-89.45	322.38	1.61	-87.84
CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CC[NH2+]2)CC1	REAL250004988790	0	34	0.0	-43.70	289.05	1.22	-42.48
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC3CCC2C3)CC1	REAL250004988791	0	41	0.0	-54.16	312.18	1.30	-52.86
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250004988792	0	37	0.0	-69.16	297.75	0.55	-68.61
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988793	0	38	0.0	-77.07	306.73	-0.20	-77.27
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCCC3)CC1	REAL250004988794	0	41	0.0	-61.48	315.58	2.14	-59.34
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C2=C1CC[NH2+]C2	REAL250004988796	0	38	0.0	-72.14	317.19	0.78	-71.36
CC1(S(=O)(=O)[N-]C(=O)COC2=CC=CC(C[NH3+])=C2)CC1	REAL250004988797	0	38	0.0	-79.94	326.35	1.58	-78.36
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]CC2)CC1	REAL250004988798	0	37	0.0	-69.97	303.86	1.61	-68.36
CC1(S(=O)(=O)[N-]C(=O)C2CCCC([NH3+])CC2)CC1	REAL250004988799	0	40	0.0	-78.40	307.84	1.03	-77.37
CC1(S(=O)(=O)[N-]C(=O)CN2CCCC([NH3+])C2=O)CC1	REAL250004988800	0	38	0.0	-72.62	315.00	-0.64	-73.26
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250004988804	0	33	0.0	-83.78	290.98	-0.70	-84.48
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2C[NH2+]CC3)CC1	REAL250004988805	0	38	0.0	-55.96	309.50	3.15	-52.81
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004988806	0	40	0.0	-52.83	326.89	3.07	-49.76
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC=CCC[C@H]2[NH3+])CC1	REAL250004988807	0	41	0.0	-56.69	290.45	1.74	-54.95
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C3(C)CC3)C[C@@H]2O1	REAL250004988808	0	39	0.0	-38.01	312.38	0.50	-37.51
CC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250004988809	1	30	0.0	-84.09	272.48	-1.46	-85.55
CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@@H]3CC[C@@H](C3)C2)CC1	REAL250004988810	1	41	0.0	-46.86	308.09	1.81	-45.05
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC(C)(C)C2)CC1	REAL250004988811	0	40	0.0	-55.13	313.57	1.43	-53.70
CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CC1	REAL250004988812	0	38	0.0	-56.62	297.55	2.47	-54.15
CC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])CCO2)CC1	REAL250004988814	0	38	0.0	-80.96	309.70	-0.15	-81.11
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CC1	REAL250004988815	0	38	0.0	-43.12	289.47	1.18	-41.94
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]CC3)CC1	REAL250004988816	0	41	0.0	-75.86	321.85	2.62	-73.24
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CC=NN3C2)CC1	REAL250004988817	0	38	0.0	-60.00	312.41	0.70	-59.30
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CC1	REAL250004988818	0	38	0.0	-47.06	300.76	2.18	-44.88
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3CCC(C3)C2)CC1	REAL250004988821	1	41	0.0	-52.74	296.77	1.25	-51.49
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CC1	REAL250004988822	1	35	0.0	-55.41	292.92	0.82	-54.59
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004988824	0	37	0.0	-70.19	315.56	0.20	-69.99
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=C1C[NH3+]	REAL250004988825	0	40	0.0	-90.88	328.99	2.23	-88.65
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988826	0	38	0.0	-64.95	309.51	-0.12	-65.07
CC1(S(=O)(=O)[N-]C(=O)CC2COC(C[NH3+])C2)CC1	REAL250004988827	0	38	0.0	-73.26	310.88	-0.92	-74.18
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])CC2=CC=CC=C2)CC1	REAL250004988828	0	40	0.0	-50.24	325.86	3.11	-47.13
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988829	0	39	0.0	-42.40	310.30	1.01	-41.39
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004988830	0	35	0.0	-48.93	283.47	0.12	-48.81
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250004988831	0	31	0.0	-70.17	276.73	-2.57	-72.74
CC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250004988831	1	31	0.0	-86.57	276.63	-2.56	-89.13
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250004988832	0	37	0.0	-38.62	295.08	1.88	-36.74
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CC1	REAL250004988833	0	38	0.0	-69.80	300.96	1.77	-68.03
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250004988834	0	37	0.0	-38.66	295.10	1.88	-36.78
CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)CC1	REAL250004988835	0	35	0.0	-47.76	290.63	1.04	-46.72
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988837	0	39	0.0	-42.46	310.31	1.01	-41.45
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250004988838	0	37	0.0	-67.23	294.79	1.59	-65.64
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC[NH2+]C2)CC1	REAL250004988839	0	41	0.0	-58.99	315.81	2.80	-56.19
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F)CC1	REAL250004988840	1	33	0.0	-51.20	293.69	0.05	-51.15
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C(C[NH3+])S1	REAL250004988841	1	33	0.0	-81.39	298.35	-1.17	-82.56
CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)CC1	REAL250004988842	0	35	0.0	-67.97	287.84	1.40	-66.57
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC[NH2+]C1	REAL250004988843	0	38	0.0	-58.23	308.60	1.75	-56.48
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC[NH2+]C1	REAL250004988844	0	40	0.0	-43.20	302.99	2.71	-40.49
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CC1	REAL250004988845	0	38	0.0	-62.21	305.76	2.76	-59.45
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250004988846	0	35	0.0	-44.72	278.07	-1.76	-46.48
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC[NH2+]C1	REAL250004988847	0	40	0.0	-68.06	309.00	1.65	-66.41
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CC1	REAL250004988848	1	38	0.0	-47.01	304.20	1.56	-45.45
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCSCC2)CC1	REAL250004988849	1	35	0.0	-51.28	288.01	0.28	-51.00
CC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250004988851	0	33	0.0	-75.45	280.71	-2.27	-77.72
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CC1	REAL250004988854	0	38	0.0	-70.94	306.32	1.91	-69.03
CC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CCC3)CC1	REAL250004988855	0	41	0.0	-57.95	313.93	2.74	-55.21
CC1(S(=O)(=O)[N-]C(=O)CC2=CSC(C[NH3+])=N2)CC1	REAL250004988856	0	33	0.0	-64.70	301.47	-1.00	-65.70
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])S2)CC1	REAL250004988857	1	30	0.0	-79.79	281.75	-1.67	-81.46
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988858	0	34	0.0	-70.62	291.43	-0.84	-71.46
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])CC2CCCC2)CC1	REAL250004988859	0	43	0.0	-56.00	330.96	2.74	-53.26
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988860	0	42	0.0	-66.85	321.03	1.08	-65.77
CC1(S(=O)(=O)[N-]C(=O)COCC2CC[NH2+]CC2)CC1	REAL250004988863	0	41	0.0	-72.73	332.79	1.96	-70.77
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]C3)CC1	REAL250004988865	0	41	0.0	-74.57	321.54	2.64	-71.93
CC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CC1	REAL250004988866	0	37	0.0	-55.33	293.17	1.21	-54.12
CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCC[NH2+]C2)CC1	REAL250004988867	0	41	0.0	-44.84	322.67	2.90	-41.94
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988868	0	33	0.0	-69.97	279.18	-0.52	-70.49
CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CC1	REAL250004988869	0	33	0.0	-87.27	293.99	-0.70	-87.97
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2=CC=CN=C2)CC1	REAL250004988870	0	36	0.0	-42.68	304.71	0.19	-42.49
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250004988871	0	35	0.0	-58.47	285.06	0.20	-58.27
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988872	0	38	0.0	-59.30	311.90	1.28	-58.02
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250004988873	0	35	0.0	-69.28	284.14	1.26	-68.02
CC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250004988874	0	35	0.0	-68.54	290.31	-1.73	-70.27
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])CCO2)CC1	REAL250004988875	0	38	0.0	-60.38	303.23	-1.11	-61.49
CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CC1	REAL250004988876	0	38	0.0	-74.20	298.56	1.17	-73.03
CC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250004988877	0	35	0.0	-70.37	283.28	1.61	-68.76
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CC1	REAL250004988878	0	38	0.0	-57.05	302.66	1.80	-55.25
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250004988879	0	35	0.0	-69.98	291.40	0.73	-69.25
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2(C)C)CC1	REAL250004988880	0	43	0.0	-64.56	321.94	2.40	-62.16
CC1(S(=O)(=O)[N-]C(=O)C23C4C5C2C2C3C4C52C[NH3+])CC1	REAL250004988881	0	38	0.0	-94.52	313.11	2.32	-92.20
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CO[C@H]3C[NH2+]C[C@H]32)CC1	REAL250004988882	0	36	0.0	-49.60	287.68	-0.64	-50.24
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1C[NH3+]	REAL250004988884	0	38	0.0	-82.56	323.11	0.56	-82.00
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)(C)O2)CC1	REAL250004988885	0	38	0.0	-65.85	304.21	0.90	-64.95
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CC[NH2+]CC2)CC1	REAL250004988886	0	37	0.0	-53.06	301.22	1.43	-51.63
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=NC=CN3C2)CC1	REAL250004988887	0	38	0.0	-53.08	311.68	1.49	-51.59
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CC1	REAL250004988888	1	32	0.0	-71.46	281.00	0.51	-70.95
CC1(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CC1	REAL250004988889	0	38	0.0	-65.23	306.03	1.22	-64.01
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CC1	REAL250004988890	0	37	0.0	-55.08	294.39	1.24	-53.84
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)(C)CO2)CC1	REAL250004988891	0	38	0.0	-61.02	305.64	0.81	-60.21
CC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250004988892	0	37	0.0	-66.15	302.18	0.49	-65.66
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250004988893	0	35	0.0	-55.41	284.39	1.23	-54.18
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CC1	REAL250004988894	0	38	0.0	-37.08	285.50	2.44	-34.64
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250004988895	0	35	0.0	-56.59	288.56	1.35	-55.24
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=C2C[NH2+]CC3)CC1	REAL250004988896	0	37	0.0	-54.04	305.03	1.31	-52.73
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988897	0	40	0.0	-63.53	313.44	1.80	-61.73
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250004988898	0	34	0.0	-76.58	285.88	0.06	-76.52
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250004988899	0	34	0.0	-70.50	288.87	0.12	-70.38
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C3(CCC3)CO2)CC1	REAL250004988900	0	39	0.0	-61.10	314.66	1.36	-59.74
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C[NH3+])CC1	REAL250004988901	0	34	0.0	-37.91	292.06	1.27	-36.64
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC3(C[NH2+]2)OCCO3)CC1	REAL250004988902	0	37	0.0	-42.21	306.16	-0.98	-43.19
CC1(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CC1	REAL250004988903	0	38	0.0	-52.75	299.22	1.01	-51.74
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCOC2)CC1	REAL250004988905	1	38	0.0	-49.09	303.08	-0.68	-49.77
CC1(S(=O)(=O)[N-]C(=O)C2CCN(CC[NH3+])CC2)CC1	REAL250004988906	0	42	0.0	-81.94	332.39	-1.08	-83.02
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988908	1	35	0.0	-40.06	285.57	-0.26	-40.32
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH3+])(C2)OC3)CC1	REAL250004988909	0	39	0.0	-79.03	316.07	-0.78	-79.81
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250004988910	0	35	0.0	-41.76	280.87	1.39	-40.37
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988911	0	38	0.0	-43.99	310.25	0.09	-43.90
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988912	0	38	0.0	-41.91	314.19	0.25	-41.66
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CC1	REAL250004988913	1	38	0.0	-46.82	303.21	1.60	-45.22
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CC1	REAL250004988914	0	34	0.0	-82.55	299.61	-0.89	-83.44
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004988915	0	37	0.0	-46.96	322.99	-2.89	-49.85
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004988916	0	37	0.0	-55.34	319.75	-2.75	-58.09
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004988917	0	37	0.0	-39.93	315.54	-1.97	-41.90
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004988918	0	36	0.0	-63.30	314.87	-3.39	-66.69
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=N1	REAL250004988919	1	33	0.0	-44.44	292.94	-4.21	-48.65
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)C=N1	REAL250004988920	1	36	0.0	-43.07	311.39	-3.40	-46.47
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C=N1	REAL250004988922	0	33	0.0	-41.55	293.56	-2.86	-44.41
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)C=N1	REAL250004988924	0	36	0.0	-53.16	315.12	-2.31	-55.47
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250004988925	0	36	0.0	-41.56	310.53	-3.32	-44.88
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004988926	0	37	0.0	-55.32	316.58	-2.19	-57.51
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004988927	0	37	0.0	-37.99	325.23	-1.29	-39.28
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=N1	REAL250004988928	1	33	0.0	-44.45	292.94	-4.21	-48.66
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=N1	REAL250004988929	0	36	0.0	-40.28	310.44	-2.34	-42.62
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004988930	0	37	0.0	-40.82	316.72	-2.03	-42.85
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=N1	REAL250004988931	1	33	0.0	-44.34	292.54	-4.15	-48.49
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004988932	0	36	0.0	-40.00	315.24	-2.00	-42.00
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004988933	0	37	0.0	-63.42	319.71	-2.97	-66.39
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=N1	REAL250004988934	0	36	0.0	-40.31	310.44	-2.35	-42.66
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004988935	0	36	0.0	-58.90	310.76	-3.50	-62.40
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004988936	0	36	0.0	-41.48	310.52	-3.33	-44.81
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004988937	0	36	0.0	-41.81	310.52	-3.33	-45.14
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004988938	1	37	0.0	-46.90	317.07	-2.83	-49.73
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)C=N1	REAL250004988939	1	36	0.0	-43.08	311.38	-3.40	-46.48
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004988940	0	37	0.0	-52.42	318.14	-2.45	-54.87
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004988941	0	35	0.0	-41.96	320.99	-1.51	-43.47
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004988942	0	37	0.0	-61.80	319.12	-3.01	-64.81
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250004988943	1	37	0.0	-43.59	322.07	-2.52	-46.11
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=N1	REAL250004988944	0	36	0.0	-40.31	310.44	-2.35	-42.66
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=N1	REAL250004988945	0	37	0.0	-45.62	323.35	-1.86	-47.48
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004988946	0	35	0.0	-61.89	310.58	-2.26	-64.15
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004988947	1	37	0.0	-40.76	325.70	-2.88	-43.64
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250004988951	0	34	0.0	-60.41	303.71	-3.43	-63.84
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988952	0	33	0.0	-68.72	304.69	0.44	-68.28
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988953	1	30	0.0	-48.42	282.37	-0.32	-48.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988954	1	33	0.0	-46.92	301.20	0.43	-46.49
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988956	0	30	0.0	-45.63	283.38	0.97	-44.66
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988958	0	33	0.0	-58.02	304.93	1.52	-56.50
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988959	0	33	0.0	-46.30	300.34	0.50	-45.80
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988960	1	30	0.0	-48.78	282.76	-0.38	-49.16
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988961	0	33	0.0	-44.49	300.26	1.48	-43.01
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988962	1	30	0.0	-48.40	282.37	-0.32	-48.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988963	0	33	0.0	-44.15	305.06	1.82	-42.33
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988964	0	33	0.0	-44.54	300.26	1.47	-43.07
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988965	0	33	0.0	-64.06	300.58	0.33	-63.73
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988966	0	33	0.0	-45.71	300.34	0.50	-45.21
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988967	0	33	0.0	-46.27	300.34	0.50	-45.77
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988968	1	33	0.0	-47.23	301.20	0.43	-46.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988969	0	33	0.0	-44.56	300.26	1.47	-43.09
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988970	0	31	0.0	-65.42	293.55	0.40	-65.02
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C(C)O1	REAL250004988971	1	39	0.0	-48.15	323.33	0.06	-48.09
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C(C)O1	REAL250004988972	1	39	0.0	-47.75	323.98	-0.18	-47.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004988973	0	39	0.0	-45.76	324.39	0.21	-45.55
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C(C)O1	REAL250004988974	0	37	0.0	-43.57	309.70	0.84	-42.73
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004988975	0	39	0.0	-44.60	324.42	0.21	-44.39
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=C(C)O1	REAL250004988976	0	38	0.0	-75.84	321.02	0.27	-75.57
CC1=CC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=C(C)O1	REAL250004988977	0	38	0.0	-50.27	313.67	1.18	-49.09
CC1=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C(C)O1	REAL250004988979	0	35	0.0	-51.22	300.00	0.24	-50.98
CC1=CC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=C(C)O1	REAL250004988980	0	38	0.0	-47.86	315.03	0.84	-47.02
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004988981	1	37	0.0	-47.99	319.64	-0.11	-48.10
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C(C)O1	REAL250004988982	0	37	0.0	-56.25	309.37	0.50	-55.75
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=C(C)O1	REAL250004988983	0	38	0.0	-74.08	314.64	1.40	-72.68
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C(C)O1	REAL250004988984	0	36	0.0	-70.24	302.50	-0.78	-71.02
CC1=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C(C)O1	REAL250004988985	0	34	0.0	-52.15	296.93	-0.93	-53.08
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C(C)O1	REAL250004988986	0	36	0.0	-45.40	300.87	-0.84	-46.24
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C(C)O1	REAL250004988987	0	35	0.0	-80.79	304.61	-0.41	-81.20
CC1=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C(C)O1	REAL250004988988	0	37	0.0	-48.79	311.58	0.08	-48.71
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=C(C)O1	REAL250004988989	1	37	0.0	-54.46	327.72	-0.16	-54.62
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)C1	REAL250004988990	0	37	0.0	-61.73	314.70	0.76	-60.97
CC1=CC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=C(C)O1	REAL250004988991	0	34	0.0	-78.65	309.54	-1.05	-79.70
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004988993	0	37	0.0	-72.05	315.00	-1.40	-73.45
CC1=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C(C)O1	REAL250004988994	0	37	0.0	-64.99	315.99	-0.14	-65.13
CC1=CC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=C(C)O1	REAL250004988995	0	38	0.0	-84.91	325.73	0.32	-84.59
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C(C)O1	REAL250004988996	0	37	0.0	-73.38	314.83	-0.22	-73.60
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C(C)O1	REAL250004988997	0	37	0.0	-40.17	305.47	-0.19	-40.36
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C(C)O1	REAL250004988998	0	34	0.0	-59.61	293.68	-0.78	-60.39
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C(C)O1	REAL250004988999	0	35	0.0	-45.66	298.97	0.75	-44.91
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C(C)O1	REAL250004989000	0	35	0.0	-45.50	296.58	-0.96	-46.46
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=C(C)O1	REAL250004989001	1	33	0.0	-58.73	300.17	-4.57	-63.30
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C(C)O1	REAL250004989002	0	35	0.0	-43.21	292.33	0.55	-42.66
CC1=CC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=C(C)O1	REAL250004989003	0	38	0.0	-40.65	304.56	1.63	-39.02
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=C(C)O1	REAL250004989004	0	38	0.0	-61.26	308.81	0.69	-60.57
CC1=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=C(C)O1	REAL250004989005	0	38	0.0	-49.02	315.24	1.36	-47.66
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C(C)O1	REAL250004989006	0	34	0.0	-44.68	289.49	-0.01	-44.69
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C(C)O1	REAL250004989007	0	37	0.0	-67.62	308.40	0.57	-67.05
CC1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C(C)O1	REAL250004989010	0	33	0.0	-68.33	288.81	-1.43	-69.76
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C(C)O1	REAL250004989011	0	37	0.0	-62.05	308.26	0.57	-61.48
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C(C)O1	REAL250004989012	1	36	0.0	-47.39	300.54	-0.83	-48.22
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C(C)O1	REAL250004989013	1	39	0.0	-46.74	324.31	-0.17	-46.91
CC1=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C(C)O1	REAL250004989014	0	36	0.0	-73.43	310.31	-0.64	-74.07
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989016	1	33	0.0	-47.77	285.33	-1.44	-49.21
CC1=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C(C)O1	REAL250004989019	1	37	0.0	-54.66	309.22	-0.36	-55.02
CC1=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C(C)O1	REAL250004989020	0	39	0.0	-75.13	331.81	0.14	-74.99
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989022	0	33	0.0	-58.17	289.06	-0.35	-58.52
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C(C)O1	REAL250004989023	0	35	0.0	-45.58	299.50	0.64	-44.94
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C(C)O1	REAL250004989024	1	37	0.0	-51.94	309.86	0.13	-51.81
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C(C)O1	REAL250004989025	0	33	0.0	-46.43	284.47	-1.36	-47.79
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989026	1	39	0.0	-50.66	322.27	-0.08	-50.74
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C(C)O1	REAL250004989027	0	34	0.0	-57.11	289.52	-0.20	-57.31
CC1=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C(C)O1	REAL250004989028	0	34	0.0	-67.86	304.73	-4.36	-72.22
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C(C)O1	REAL250004989029	0	37	0.0	-44.55	320.86	1.52	-43.03
CC1=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C(C)O1	REAL250004989030	0	37	0.0	-54.77	320.73	1.22	-53.55
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C(C)O1	REAL250004989031	0	36	0.0	-42.58	306.35	0.47	-42.11
CC1=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=C(C)O1	REAL250004989032	0	39	0.0	-54.87	327.91	1.04	-53.83
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C(C)O1	REAL250004989033	0	34	0.0	-42.49	299.17	0.67	-41.82
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C(C)O1	REAL250004989034	0	37	0.0	-42.76	308.38	0.83	-41.93
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989035	0	33	0.0	-44.83	284.38	-0.38	-45.21
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C(C)O1	REAL250004989036	1	36	0.0	-46.95	301.44	-0.50	-47.45
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C(C)O1	REAL250004989037	0	34	0.0	-45.69	290.63	-0.05	-45.74
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C(C)O1	REAL250004989038	0	37	0.0	-43.20	308.38	0.83	-42.37
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C(C)O1	REAL250004989039	1	36	0.0	-48.68	300.13	-0.83	-49.51
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989040	1	39	0.0	-48.56	319.45	0.13	-48.43
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C(C)O1	REAL250004989041	0	35	0.0	-72.00	302.15	0.61	-71.39
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C(C)O1	REAL250004989042	0	37	0.0	-41.89	309.53	0.85	-41.04
CC1=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C(C)O1	REAL250004989043	0	35	0.0	-64.77	300.47	-0.61	-65.38
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989044	0	33	0.0	-44.52	289.19	-0.04	-44.56
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C(C)O1	REAL250004989045	0	34	0.0	-67.80	293.64	-1.00	-68.80
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989046	1	36	0.0	-48.38	306.83	-0.67	-49.05
CC1=CC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C(C)O1	REAL250004989047	1	32	0.0	-43.96	291.23	-0.16	-44.12
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989048	1	37	0.0	-49.21	319.00	-2.38	-51.59
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989049	0	33	0.0	-44.82	284.39	-0.38	-45.20
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989050	1	39	0.0	-48.31	328.33	0.11	-48.20
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C(C)O1	REAL250004989051	0	33	0.0	-64.17	284.71	-1.54	-65.71
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C(C)O1	REAL250004989052	0	37	0.0	-63.02	308.92	0.27	-62.75
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C(C)O1	REAL250004989053	0	33	0.0	-46.42	284.47	-1.36	-47.78
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C(C)O1	REAL250004989054	0	33	0.0	-45.33	284.47	-1.36	-46.69
CC1=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C(C)O1	REAL250004989055	0	39	0.0	-44.28	319.57	-0.05	-44.33
CC1=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C(C)O1	REAL250004989057	1	34	0.0	-53.23	291.05	-0.90	-54.13
CC1=CC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=C(C)O1	REAL250004989058	1	35	0.0	-42.82	299.55	-1.56	-44.38
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C(C)O1	REAL250004989059	0	37	0.0	-46.96	308.83	0.56	-46.40
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=C(C)O1	REAL250004989060	1	35	0.0	-42.83	299.52	-1.54	-44.37
CC1=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C(C)O1	REAL250004989061	0	34	0.0	-63.97	301.12	-1.74	-65.71
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C(C)O1	REAL250004989062	0	39	0.0	-65.75	323.18	-0.25	-66.00
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C(C)O1	REAL250004989063	0	36	0.0	-67.60	306.79	-0.69	-68.29
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C(C)O1	REAL250004989064	0	36	0.0	-43.41	299.67	-0.74	-44.15
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=C(C)O1	REAL250004989065	0	34	0.0	-80.86	309.26	-1.05	-81.91
CC1=CC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=C(C)O1	REAL250004989066	0	38	0.0	-47.04	314.89	0.74	-46.30
CC1=CC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C(C)O1	REAL250004989067	0	34	0.0	-56.98	295.62	-0.17	-57.15
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989068	1	33	0.0	-46.87	285.33	-1.44	-48.31
CC1=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C(C)O1	REAL250004989069	0	37	0.0	-43.38	310.19	0.40	-42.98
CC1=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=C(C)O1	REAL250004989071	0	38	0.0	-62.84	320.33	0.95	-61.89
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C(C)O1	REAL250004989073	0	39	0.0	-71.17	313.76	-0.21	-71.38
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=C(C)O1	REAL250004989074	0	38	0.0	-68.04	319.46	1.22	-66.82
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C(C)O1	REAL250004989075	0	34	0.0	-56.69	292.07	-0.49	-57.18
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989076	0	34	0.0	-64.27	299.65	-2.02	-66.29
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989077	0	32	0.0	-46.56	294.93	0.45	-46.11
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=C(C)O1	REAL250004989080	0	39	0.0	-43.88	328.47	1.40	-42.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CCC1	REAL250004989081	0	37	0.0	-49.23	306.98	0.80	-48.43
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989082	0	36	0.0	-43.00	306.07	0.46	-42.54
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989083	0	39	0.0	-42.70	327.57	1.22	-41.48
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C(C)O1	REAL250004989084	0	37	0.0	-40.90	316.03	1.18	-39.72
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C(C)O1	REAL250004989085	0	37	0.0	-66.55	309.83	0.61	-65.94
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C(C)O1	REAL250004989086	0	35	0.0	-64.76	300.44	-0.61	-65.37
CC1=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C(C)O1	REAL250004989088	0	37	0.0	-48.22	309.29	-0.25	-48.47
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C(C)O1	REAL250004989089	1	37	0.0	-48.09	316.74	0.12	-47.97
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C(C)O1	REAL250004989091	0	35	0.0	-66.63	300.46	-0.60	-67.23
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C(C)O1	REAL250004989092	1	37	0.0	-49.42	313.21	-0.10	-49.52
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989093	0	36	0.0	-58.73	306.45	0.34	-58.39
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989094	0	36	0.0	-45.56	300.64	0.31	-45.25
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C(C)O1	REAL250004989095	0	34	0.0	-66.55	293.06	-1.04	-67.59
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C(C)O1	REAL250004989096	0	36	0.0	-65.04	301.00	-0.91	-65.95
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989098	0	39	0.0	-68.31	332.06	1.24	-67.07
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C(C)O1	REAL250004989099	1	32	0.0	-42.17	289.37	-0.18	-42.35
CC1=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C(C)O1	REAL250004989100	0	37	0.0	-46.14	310.23	0.54	-45.60
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C(C)O1	REAL250004989102	0	35	0.0	-40.51	296.51	-2.79	-43.30
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989103	0	37	0.0	-43.33	317.37	-2.24	-45.57
CC1=CC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=C(C)O1	REAL250004989104	0	38	0.0	-60.12	317.16	1.31	-58.81
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C(C)O1	REAL250004989105	1	34	0.0	-49.78	292.85	-0.71	-50.49
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C(C)O1	REAL250004989106	0	36	0.0	-69.85	305.99	-0.91	-70.76
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989107	0	33	0.0	-44.65	284.38	-0.38	-45.03
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CC1	REAL250004989108	0	34	0.0	-51.16	295.12	0.55	-50.61
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989109	1	39	0.0	-47.24	328.32	0.11	-47.13
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C(C)O1	REAL250004989112	0	37	0.0	-69.37	310.05	-0.41	-69.78
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C(C)O1	REAL250004989113	0	32	0.0	-67.65	284.52	-0.30	-67.95
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C(C)O1	REAL250004989114	0	35	0.0	-67.05	299.71	0.62	-66.43
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989115	1	34	0.0	-46.88	298.57	-0.90	-47.78
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C(C)O1	REAL250004989118	0	37	0.0	-59.85	308.42	0.52	-59.33
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=C(C)O1	REAL250004989119	0	34	0.0	-54.57	305.67	-1.11	-55.68
CC1=CC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=C(C)O1	REAL250004989120	0	34	0.0	-76.16	311.84	-0.85	-77.01
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C(C)O1	REAL250004989121	0	37	0.0	-43.40	310.20	0.40	-43.00
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C(C)O1	REAL250004989122	0	37	0.0	-44.77	314.38	0.18	-44.59
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=C(C)O1	REAL250004989123	0	34	0.0	-51.98	304.03	-1.17	-53.15
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=C(C)O1	REAL250004989124	1	39	0.0	-50.83	315.00	-0.24	-51.07
CC1=CC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C(C)O1	REAL250004989125	0	37	0.0	-69.34	322.07	-2.03	-71.37
CC1=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=C(C)O1	REAL250004989126	0	38	0.0	-46.80	318.28	1.40	-45.40
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C(C)O1	REAL250004989128	0	37	0.0	-68.76	317.75	-0.22	-68.98
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C(C)O1	REAL250004989129	0	37	0.0	-70.86	314.46	-0.30	-71.16
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C(C)O1	REAL250004989130	0	37	0.0	-58.24	309.63	-0.48	-58.72
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989131	0	39	0.0	-66.56	325.24	0.12	-66.44
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C(C)O1	REAL250004989132	0	37	0.0	-66.47	315.72	0.02	-66.45
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989133	0	36	0.0	-55.89	310.74	0.50	-55.39
CC1=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C(C)O1	REAL250004989135	1	35	0.0	-52.85	301.14	-0.41	-53.26
CC1=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C(C)O1	REAL250004989136	0	33	0.0	-67.69	295.28	-1.39	-69.08
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989138	0	37	0.0	-55.41	323.54	1.06	-54.35
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=C(C)O1	REAL250004989140	1	33	0.0	-84.33	303.75	-1.82	-86.15
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C(C)O1	REAL250004989141	0	37	0.0	-58.98	308.52	-0.23	-59.21
CC1=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C(C)O1	REAL250004989142	0	35	0.0	-70.93	307.78	-0.35	-71.28
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=C(C)O1	REAL250004989145	0	34	0.0	-70.22	308.00	-2.93	-73.15
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=C(C)O1	REAL250004989145	1	34	0.0	-87.11	307.91	-2.92	-90.03
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C(C)O1	REAL250004989147	0	39	0.0	-44.30	319.55	-0.05	-44.35
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C(C)O1	REAL250004989148	0	39	0.0	-45.51	319.57	-0.05	-45.56
CC1=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=C(C)O1	REAL250004989149	0	38	0.0	-48.65	321.77	0.74	-47.91
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=C(C)O1	REAL250004989151	0	38	0.0	-67.12	320.73	1.06	-66.06
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989152	0	36	0.0	-45.53	302.89	-0.55	-46.08
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989153	0	36	0.0	-44.45	302.92	-0.56	-45.01
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C(C)O1	REAL250004989154	0	37	0.0	-57.85	309.82	-0.43	-58.28
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989157	1	36	0.0	-47.27	306.82	-0.67	-47.94
CC1=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=C(C)O1	REAL250004989158	0	36	0.0	-60.96	311.16	-0.88	-61.84
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C(C)O1	REAL250004989159	0	37	0.0	-45.33	310.63	0.09	-45.24
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C(C)O1	REAL250004989160	0	31	0.0	-65.64	279.48	-1.51	-67.15
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=C(C)O1	REAL250004989161	0	38	0.0	-58.74	316.33	-0.10	-58.84
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=C(C)O1	REAL250004989162	0	38	0.0	-73.56	315.74	1.04	-72.52
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=C(C)O1	REAL250004989163	0	38	0.0	-70.96	314.56	1.26	-69.70
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C(C)O1	REAL250004989164	0	37	0.0	-67.63	312.87	-0.47	-68.10
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=C(C)O1	REAL250004989165	0	38	0.0	-71.52	324.73	0.43	-71.09
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=C(C)O1	REAL250004989166	0	38	0.0	-55.87	314.91	0.95	-54.92
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=C(C)O1	REAL250004989167	0	38	0.0	-58.38	319.82	1.01	-57.37
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C(C)O1	REAL250004989168	0	35	0.0	-77.78	304.69	-0.27	-78.05
CC1=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C(C)O1	REAL250004989169	0	35	0.0	-60.97	299.88	0.41	-60.56
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=C(C)O1	REAL250004989170	0	38	0.0	-44.32	312.37	1.07	-43.25
CC1=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C(C)O1	REAL250004989171	0	37	0.0	-59.19	310.85	0.47	-58.72
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=CC=C12	REAL250004989172	1	35	0.0	-55.88	301.79	-0.63	-56.51
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C(C)C=CN=C12	REAL250004989174	0	35	0.0	-52.93	302.41	0.73	-52.20
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=CC=C12	REAL250004989175	1	35	0.0	-55.75	301.40	-0.57	-56.32
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=CC=C12	REAL250004989176	1	35	0.0	-55.86	301.79	-0.63	-56.49
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989177	0	29	0.0	-62.20	287.00	-1.23	-63.43
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989178	1	26	0.0	-44.17	264.66	-2.00	-46.17
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989179	1	29	0.0	-43.20	283.52	-1.24	-44.44
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989181	0	26	0.0	-41.40	265.69	-0.70	-42.10
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989183	0	29	0.0	-52.30	287.25	-0.15	-52.45
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989184	0	29	0.0	-40.55	282.66	-1.17	-41.72
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989185	1	26	0.0	-43.96	265.07	-2.05	-46.01
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989186	0	29	0.0	-40.15	282.57	-0.19	-40.34
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989187	1	26	0.0	-44.15	264.68	-1.99	-46.14
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989188	0	29	0.0	-39.75	287.37	0.15	-39.60
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989189	0	29	0.0	-40.02	282.56	-0.19	-40.21
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989190	0	29	0.0	-58.00	282.89	-1.34	-59.34
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989191	0	29	0.0	-40.52	282.65	-1.17	-41.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989192	0	29	0.0	-40.57	282.66	-1.17	-41.74
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989193	1	29	0.0	-42.33	283.52	-1.24	-43.57
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989194	0	29	0.0	-39.99	282.57	-0.19	-40.18
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989198	0	27	0.0	-59.94	275.86	-1.27	-61.21
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004989199	1	39	0.0	-48.11	323.73	-1.17	-49.28
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004989200	1	39	0.0	-48.55	325.24	-1.19	-49.74
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989201	0	39	0.0	-44.87	326.66	-1.06	-45.93
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004989202	0	37	0.0	-43.13	310.35	-0.45	-43.58
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989203	0	39	0.0	-44.90	326.66	-1.06	-45.96
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004989204	0	38	0.0	-73.24	321.20	-0.95	-74.19
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004989205	0	38	0.0	-47.88	315.91	-0.09	-47.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004989207	0	35	0.0	-49.12	300.35	-0.97	-50.09
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004989208	0	38	0.0	-47.10	315.06	-0.33	-47.43
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989209	1	37	0.0	-47.87	321.88	-1.38	-49.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004989210	0	37	0.0	-54.98	309.79	-0.72	-55.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004989211	0	38	0.0	-73.20	315.01	0.17	-73.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004989212	0	36	0.0	-69.46	304.73	-2.04	-71.50
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004989213	0	34	0.0	-51.12	297.36	-2.17	-53.29
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004989214	0	36	0.0	-44.38	303.12	-2.11	-46.49
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004989215	0	35	0.0	-79.07	306.86	-1.68	-80.75
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004989216	0	37	0.0	-47.83	312.01	-1.16	-48.99
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004989217	1	37	0.0	-53.82	329.93	-1.42	-55.24
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)C1	REAL250004989218	0	37	0.0	-62.01	317.37	-0.47	-62.48
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004989219	0	34	0.0	-77.89	311.79	-2.32	-80.21
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989221	0	37	0.0	-70.87	317.24	-2.67	-73.54
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004989222	0	37	0.0	-63.00	318.20	-1.41	-64.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004989223	0	38	0.0	-83.32	326.10	-0.91	-84.23
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004989224	0	37	0.0	-72.20	315.26	-1.46	-73.66
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004989225	0	37	0.0	-41.95	305.83	-1.42	-43.37
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004989226	0	34	0.0	-59.41	294.10	-2.01	-61.42
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004989227	0	35	0.0	-45.46	299.39	-0.48	-45.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004989228	0	35	0.0	-47.26	296.89	-2.18	-49.44
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004989229	1	33	0.0	-59.19	300.58	-5.79	-64.98
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004989230	0	35	0.0	-43.23	292.73	-0.69	-43.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004989231	0	38	0.0	-38.45	304.49	0.40	-38.05
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004989232	0	38	0.0	-60.24	310.69	-0.55	-60.79
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004989233	0	38	0.0	-47.57	315.65	0.14	-47.43
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004989234	0	34	0.0	-44.02	289.88	-1.23	-45.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004989235	0	37	0.0	-66.71	310.64	-0.70	-67.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004989238	0	33	0.0	-67.60	291.05	-2.70	-70.30
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004989239	0	37	0.0	-61.70	308.69	-0.67	-62.37
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004989240	1	36	0.0	-47.49	302.37	-2.10	-49.59
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004989241	1	39	0.0	-48.54	325.26	-1.19	-49.73
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004989242	0	36	0.0	-72.68	312.55	-1.91	-74.59
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989244	1	33	0.0	-46.82	287.55	-2.71	-49.53
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004989247	1	37	0.0	-52.45	309.62	-1.58	-54.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004989248	0	39	0.0	-74.48	334.05	-1.12	-75.60
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989250	0	33	0.0	-57.31	291.29	-1.61	-58.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004989251	0	35	0.0	-41.33	299.30	-0.51	-41.84
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004989252	1	37	0.0	-48.67	311.71	-1.11	-49.78
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004989253	0	33	0.0	-45.60	286.71	-2.63	-48.23
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989254	1	39	0.0	-48.35	324.51	-1.34	-49.69
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004989255	0	34	0.0	-59.53	290.93	-1.45	-60.98
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004989256	0	34	0.0	-67.69	306.97	-5.63	-73.32
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004989257	0	37	0.0	-43.86	323.10	0.25	-43.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004989258	0	37	0.0	-53.90	322.97	-0.05	-53.95
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004989259	0	36	0.0	-41.89	308.59	-0.79	-42.68
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004989260	0	39	0.0	-54.02	330.15	-0.23	-54.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004989261	0	34	0.0	-41.87	301.41	-0.60	-42.47
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004989262	0	37	0.0	-42.44	308.76	-0.40	-42.84
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989263	0	33	0.0	-44.26	284.79	-1.61	-45.87
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004989264	1	36	0.0	-46.80	301.85	-1.73	-48.53
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004989265	0	34	0.0	-44.89	291.06	-1.29	-46.18
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004989266	0	37	0.0	-42.60	308.77	-0.40	-43.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004989267	1	36	0.0	-47.51	302.36	-2.10	-49.61
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989268	1	39	0.0	-47.48	319.85	-1.09	-48.57
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004989269	0	35	0.0	-71.14	302.48	-0.64	-71.78
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004989270	0	37	0.0	-42.63	310.10	-0.39	-43.02
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004989271	0	35	0.0	-64.37	300.87	-1.84	-66.21
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989272	0	33	0.0	-43.83	291.42	-1.31	-45.14
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004989273	0	34	0.0	-67.52	295.90	-2.28	-69.80
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989274	1	36	0.0	-47.14	309.06	-1.94	-49.08
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004989275	1	32	0.0	-42.18	291.87	-1.39	-43.57
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989276	1	37	0.0	-49.33	321.24	-3.65	-52.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989277	0	33	0.0	-44.08	286.63	-1.65	-45.73
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989278	1	39	0.0	-47.14	330.56	-1.16	-48.30
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004989279	0	33	0.0	-62.90	286.95	-2.80	-65.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004989280	0	37	0.0	-55.09	308.98	-0.93	-56.02
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004989281	0	33	0.0	-45.48	286.71	-2.63	-48.11
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004989282	0	33	0.0	-45.61	286.71	-2.63	-48.24
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004989283	0	39	0.0	-44.58	321.81	-1.31	-45.89
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004989285	1	34	0.0	-50.91	291.42	-2.09	-53.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004989286	1	35	0.0	-42.36	299.95	-2.79	-45.15
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004989287	0	37	0.0	-46.12	311.05	-0.71	-46.83
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004989288	1	35	0.0	-42.57	299.94	-2.79	-45.36
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004989289	0	34	0.0	-63.83	303.36	-3.01	-66.84
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004989290	0	39	0.0	-64.15	325.42	-1.52	-65.67
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004989291	0	36	0.0	-65.99	309.03	-1.96	-67.95
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004989292	0	36	0.0	-43.23	301.98	-2.00	-45.23
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004989293	0	34	0.0	-80.07	309.66	-2.27	-82.34
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004989294	0	38	0.0	-46.33	315.32	-0.49	-46.82
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004989295	0	34	0.0	-58.82	296.73	-1.39	-60.21
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989296	1	33	0.0	-46.75	285.73	-2.66	-49.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004989297	0	37	0.0	-43.80	310.63	-0.84	-44.64
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004989299	0	38	0.0	-61.48	320.74	-0.29	-61.77
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004989301	0	39	0.0	-70.22	316.00	-1.48	-71.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004989302	0	38	0.0	-66.86	321.70	-0.04	-66.90
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004989303	0	34	0.0	-56.24	292.49	-1.71	-57.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989304	0	34	0.0	-65.59	297.84	-3.17	-68.76
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989305	0	32	0.0	-45.76	297.17	-0.81	-46.57
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004989308	0	39	0.0	-43.22	330.71	0.13	-43.09
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CCC1	REAL250004989309	0	37	0.0	-48.40	307.40	-0.44	-48.84
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989310	0	36	0.0	-42.42	308.31	-0.82	-43.24
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989311	0	39	0.0	-42.10	329.80	-0.06	-42.16
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004989312	0	37	0.0	-40.35	318.30	-0.09	-40.44
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004989313	0	37	0.0	-65.83	312.06	-0.66	-66.49
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004989314	0	35	0.0	-64.30	300.87	-1.84	-66.14
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004989316	0	37	0.0	-46.93	311.50	-1.52	-48.45
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004989317	1	37	0.0	-47.19	319.01	-1.15	-48.34
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004989319	0	35	0.0	-64.58	300.87	-1.84	-66.42
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004989320	1	37	0.0	-48.03	315.44	-1.37	-49.40
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989321	0	36	0.0	-58.10	308.69	-0.93	-59.03
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989322	0	36	0.0	-44.90	302.88	-0.96	-45.86
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004989323	0	34	0.0	-66.35	295.29	-2.31	-68.66
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004989324	0	36	0.0	-64.04	303.24	-2.19	-66.23
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989326	0	39	0.0	-67.58	334.29	-0.03	-67.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004989327	1	32	0.0	-43.34	291.64	-1.39	-44.73
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004989328	0	37	0.0	-45.09	311.40	-0.71	-45.80
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004989330	0	35	0.0	-42.38	296.95	-4.03	-46.41
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989331	0	37	0.0	-43.54	317.77	-3.46	-47.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004989332	0	38	0.0	-59.89	317.56	0.09	-59.80
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004989333	1	34	0.0	-47.00	296.42	-1.78	-48.78
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004989334	0	36	0.0	-69.23	308.23	-2.18	-71.41
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989335	0	33	0.0	-44.09	286.61	-1.65	-45.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CC1	REAL250004989336	0	34	0.0	-49.57	295.52	-0.68	-50.25
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989337	1	39	0.0	-47.18	330.55	-1.16	-48.34
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004989340	0	37	0.0	-69.12	311.24	-1.60	-70.72
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004989341	0	32	0.0	-66.25	284.92	-1.53	-67.78
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004989342	0	35	0.0	-65.00	301.95	-0.65	-65.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989343	1	34	0.0	-44.62	301.88	-2.19	-46.81
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004989346	0	37	0.0	-61.19	310.49	-0.72	-61.91
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004989347	0	34	0.0	-54.99	306.06	-2.34	-57.33
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004989348	0	34	0.0	-75.45	314.09	-2.12	-77.57
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004989349	0	37	0.0	-43.82	310.62	-0.84	-44.66
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004989350	0	37	0.0	-43.88	314.82	-1.05	-44.93
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004989351	0	34	0.0	-52.51	304.41	-2.40	-54.91
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004989352	1	39	0.0	-48.10	317.27	-1.52	-49.62
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004989353	0	37	0.0	-68.47	324.31	-3.30	-71.77
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004989354	0	38	0.0	-45.04	318.89	0.17	-44.87
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004989356	0	37	0.0	-67.37	319.99	-1.49	-68.86
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004989357	0	37	0.0	-74.99	317.14	-1.55	-76.54
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004989358	0	37	0.0	-55.80	309.50	-1.66	-57.46
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989359	0	39	0.0	-64.97	327.47	-1.15	-66.12
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004989360	0	37	0.0	-64.93	317.96	-1.25	-66.18
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989361	0	36	0.0	-55.03	312.98	-0.76	-55.79
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004989363	1	35	0.0	-50.90	301.57	-1.65	-52.55
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004989364	0	33	0.0	-67.67	297.52	-2.66	-70.33
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989366	0	37	0.0	-54.63	325.78	-0.21	-54.84
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004989368	1	33	0.0	-84.14	305.99	-3.08	-87.22
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004989369	0	37	0.0	-62.26	311.56	-1.71	-63.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004989370	0	35	0.0	-69.14	306.35	-1.54	-70.68
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004989373	0	34	0.0	-69.71	310.22	-4.20	-73.91
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004989373	1	34	0.0	-86.33	308.31	-4.15	-90.48
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004989375	0	39	0.0	-43.30	318.90	-1.21	-44.51
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004989376	0	39	0.0	-43.22	319.31	-1.22	-44.44
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004989377	0	38	0.0	-48.07	322.32	-0.54	-48.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004989379	0	38	0.0	-66.58	319.31	-0.13	-66.71
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989380	0	36	0.0	-44.63	305.16	-1.83	-46.46
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989381	0	36	0.0	-44.63	305.16	-1.83	-46.46
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004989382	0	37	0.0	-56.44	310.22	-1.66	-58.10
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989385	1	36	0.0	-47.19	307.23	-1.90	-49.09
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004989386	0	36	0.0	-69.70	312.70	-2.13	-71.83
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004989387	0	37	0.0	-49.64	311.04	-1.21	-50.85
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004989388	0	31	0.0	-64.69	278.08	-2.69	-67.38
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004989389	0	38	0.0	-59.81	316.73	-1.32	-61.13
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004989390	0	38	0.0	-72.65	316.17	-0.20	-72.85
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004989391	0	38	0.0	-69.97	314.94	0.04	-69.93
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004989392	0	37	0.0	-67.52	313.29	-1.72	-69.24
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004989393	0	38	0.0	-71.44	325.16	-0.81	-72.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004989394	0	38	0.0	-52.64	315.42	-0.28	-52.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004989395	0	38	0.0	-57.11	320.66	-0.25	-57.36
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004989396	0	35	0.0	-76.82	305.05	-1.51	-78.33
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004989397	0	35	0.0	-60.21	300.32	-0.81	-61.02
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004989398	0	38	0.0	-43.41	312.80	-0.17	-43.58
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004989399	0	37	0.0	-58.53	313.09	-0.80	-59.33
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)S1	REAL250004989400	1	34	0.0	-46.02	304.39	-3.15	-49.17
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)S1	REAL250004989401	1	34	0.0	-48.09	303.43	-2.88	-50.97
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989402	0	34	0.0	-44.37	304.83	-2.75	-47.12
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)S1	REAL250004989403	0	32	0.0	-45.01	290.17	-2.18	-47.19
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989404	0	34	0.0	-45.24	304.62	-2.75	-47.99
CC1=NN=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)S1	REAL250004989405	0	30	0.0	-45.70	280.41	-2.71	-48.41
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989406	1	32	0.0	-48.65	299.84	-3.07	-51.72
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)S1	REAL250004989407	0	32	0.0	-56.75	285.97	-2.57	-59.32
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])S1	REAL250004989408	0	31	0.0	-70.63	282.69	-3.74	-74.37
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)S1	REAL250004989409	0	29	0.0	-50.66	277.35	-3.88	-54.54
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])S1	REAL250004989410	0	31	0.0	-46.07	277.69	-3.70	-49.77
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)S1	REAL250004989411	0	30	0.0	-76.65	285.04	-3.37	-80.02
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)S1	REAL250004989412	0	32	0.0	-47.44	291.88	-2.92	-50.36
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)C1	REAL250004989413	0	32	0.0	-61.36	294.89	-2.20	-63.56
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989414	0	32	0.0	-71.13	295.23	-4.34	-75.47
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)S1	REAL250004989415	0	32	0.0	-61.88	295.91	-3.10	-64.98
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)S1	REAL250004989416	0	32	0.0	-71.16	295.27	-3.20	-74.36
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])S1	REAL250004989417	0	32	0.0	-39.31	285.74	-3.17	-42.48
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])S1	REAL250004989418	0	29	0.0	-60.77	273.90	-3.74	-64.51
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)S1	REAL250004989419	0	30	0.0	-44.67	279.38	-2.21	-46.88
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])S1	REAL250004989420	0	30	0.0	-44.70	276.99	-3.93	-48.63
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)S1	REAL250004989421	0	30	0.0	-42.87	272.77	-2.43	-45.30
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)S1	REAL250004989422	0	29	0.0	-43.19	269.89	-2.98	-46.17
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)S1	REAL250004989423	0	32	0.0	-65.20	288.81	-2.40	-67.60
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250004989426	0	28	0.0	-68.39	269.01	-4.39	-72.78
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)S1	REAL250004989427	0	32	0.0	-62.84	288.48	-2.40	-65.24
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])S1	REAL250004989428	1	25	0.0	-49.31	247.08	-5.21	-54.52
CC1=NN=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)S1	REAL250004989429	1	31	0.0	-49.60	280.33	-3.79	-53.39
CC1=NN=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)S1	REAL250004989430	1	34	0.0	-48.79	304.18	-3.14	-51.93
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])S1	REAL250004989431	0	31	0.0	-73.20	290.51	-3.60	-76.80
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989433	1	28	0.0	-46.04	265.74	-4.41	-50.45
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989436	0	25	0.0	-46.79	247.70	-3.85	-50.64
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)S1	REAL250004989438	1	32	0.0	-48.10	289.63	-3.33	-51.43
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])S1	REAL250004989439	0	34	0.0	-74.82	312.01	-2.82	-77.64
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989441	0	28	0.0	-58.21	269.26	-3.30	-61.51
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)S1	REAL250004989442	0	30	0.0	-42.49	279.10	-2.24	-44.73
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)S1	REAL250004989443	1	32	0.0	-44.75	291.73	-2.84	-47.59
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])S1	REAL250004989444	0	28	0.0	-46.16	264.67	-4.32	-50.48
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989445	1	34	0.0	-49.48	302.47	-3.03	-52.51
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)S1	REAL250004989446	0	29	0.0	-60.50	270.73	-3.18	-63.68
CC1=NN=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])S1	REAL250004989447	0	29	0.0	-68.28	284.93	-7.32	-75.60
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)S1	REAL250004989448	0	32	0.0	-42.92	301.27	-1.45	-44.37
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)S1	REAL250004989449	0	32	0.0	-52.90	301.14	-1.75	-54.65
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)S1	REAL250004989450	0	31	0.0	-43.23	286.55	-2.49	-45.72
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)S1	REAL250004989451	0	34	0.0	-55.00	308.11	-1.92	-56.92
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)S1	REAL250004989452	0	29	0.0	-40.67	279.58	-2.30	-42.97
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])S1	REAL250004989453	1	25	0.0	-47.45	247.29	-5.22	-52.67
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)S1	REAL250004989454	0	32	0.0	-41.67	288.78	-2.13	-43.80
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989455	0	28	0.0	-43.39	264.80	-3.35	-46.74
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)S1	REAL250004989456	1	31	0.0	-46.36	281.85	-3.47	-49.83
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)S1	REAL250004989457	0	29	0.0	-46.95	270.12	-3.00	-49.95
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)S1	REAL250004989458	0	32	0.0	-43.98	288.60	-2.13	-46.11
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])S1	REAL250004989459	1	25	0.0	-47.32	246.90	-5.15	-52.47
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)S1	REAL250004989460	1	31	0.0	-46.33	281.88	-3.47	-49.80
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989461	1	34	0.0	-46.59	299.86	-2.84	-49.43
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)S1	REAL250004989462	0	30	0.0	-71.48	282.34	-2.35	-73.83
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)S1	REAL250004989463	0	32	0.0	-41.49	289.97	-2.12	-43.61
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)S1	REAL250004989464	0	30	0.0	-63.47	280.67	-3.57	-67.04
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989465	0	28	0.0	-45.03	269.39	-3.00	-48.03
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)S1	REAL250004989466	0	29	0.0	-67.47	273.88	-3.97	-71.44
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989467	1	31	0.0	-49.30	287.03	-3.63	-52.93
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)S1	REAL250004989468	1	27	0.0	-43.37	271.67	-3.12	-46.49
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989469	1	32	0.0	-49.98	299.20	-5.34	-55.32
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989470	0	28	0.0	-45.50	264.59	-3.35	-48.85
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989471	1	34	0.0	-49.33	308.53	-2.85	-52.18
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])S1	REAL250004989472	0	28	0.0	-64.17	264.90	-4.50	-68.67
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)S1	REAL250004989473	0	32	0.0	-56.95	289.35	-2.67	-59.62
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])S1	REAL250004989474	0	28	0.0	-45.24	264.88	-4.33	-49.57
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])S1	REAL250004989475	0	28	0.0	-45.25	264.88	-4.33	-49.58
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)S1	REAL250004989476	0	34	0.0	-44.89	299.77	-3.00	-47.89
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)S1	REAL250004989478	1	29	0.0	-50.56	271.22	-3.82	-54.38
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)S1	REAL250004989479	1	30	0.0	-41.55	279.96	-4.53	-46.08
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)S1	REAL250004989480	0	32	0.0	-42.87	289.24	-2.41	-45.28
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)S1	REAL250004989481	1	30	0.0	-43.69	279.74	-4.52	-48.21
CC1=NN=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])S1	REAL250004989482	0	29	0.0	-63.98	281.32	-4.70	-68.68
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])S1	REAL250004989483	0	34	0.0	-64.14	303.47	-3.18	-67.32
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])S1	REAL250004989484	0	31	0.0	-67.45	286.98	-3.65	-71.10
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])S1	REAL250004989485	0	31	0.0	-62.41	279.58	-4.00	-66.41
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)S1	REAL250004989486	0	29	0.0	-56.92	276.04	-3.14	-60.06
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989487	1	28	0.0	-46.01	265.74	-4.41	-50.42
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)S1	REAL250004989488	0	32	0.0	-44.01	290.42	-2.57	-46.58
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])S1	REAL250004989490	0	34	0.0	-71.33	293.96	-3.16	-74.49
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)S1	REAL250004989491	0	29	0.0	-56.73	272.28	-3.45	-60.18
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989492	0	29	0.0	-62.74	276.26	-4.92	-67.66
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989493	0	27	0.0	-46.96	275.14	-2.50	-49.46
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)S1	REAL250004989494	0	34	0.0	-44.43	308.67	-1.56	-45.99
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CCC1	REAL250004989495	0	32	0.0	-44.74	287.35	-2.14	-46.88
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989496	0	31	0.0	-43.59	286.27	-2.51	-46.10
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989497	0	34	0.0	-43.30	307.77	-1.75	-45.05
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)S1	REAL250004989498	0	32	0.0	-39.31	296.47	-1.79	-41.10
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)S1	REAL250004989499	0	32	0.0	-65.21	290.24	-2.36	-67.57
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)S1	REAL250004989500	0	30	0.0	-61.26	280.87	-3.56	-64.82
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)S1	REAL250004989502	0	32	0.0	-46.46	289.69	-3.21	-49.67
CC1=NN=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)S1	REAL250004989503	1	32	0.0	-46.43	297.18	-2.85	-49.28
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)S1	REAL250004989504	0	30	0.0	-61.32	280.88	-3.57	-64.89
CC1=NN=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)S1	REAL250004989505	1	32	0.0	-47.46	293.64	-3.07	-50.53
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989506	0	31	0.0	-59.05	286.65	-2.62	-61.67
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989507	0	31	0.0	-44.55	283.39	-2.63	-47.18
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)S1	REAL250004989508	0	29	0.0	-66.32	273.26	-4.00	-70.32
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])S1	REAL250004989509	0	31	0.0	-65.50	281.20	-3.88	-69.38
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989511	0	34	0.0	-68.09	312.26	-1.72	-69.81
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)S1	REAL250004989512	1	27	0.0	-42.34	271.68	-3.13	-45.47
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)S1	REAL250004989513	0	32	0.0	-46.95	291.20	-2.44	-49.39
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])S1	REAL250004989515	0	30	0.0	-39.64	276.72	-5.77	-45.41
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989516	0	32	0.0	-43.88	297.57	-5.19	-49.07
CC1=NN=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)S1	REAL250004989517	1	29	0.0	-49.32	273.29	-3.67	-52.99
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])S1	REAL250004989518	0	31	0.0	-70.05	286.18	-3.87	-73.92
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989519	0	28	0.0	-43.38	264.80	-3.35	-46.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CC1	REAL250004989520	0	29	0.0	-50.19	275.32	-2.41	-52.60
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989521	1	34	0.0	-46.48	308.73	-2.86	-49.34
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)S1	REAL250004989524	0	32	0.0	-69.75	291.18	-3.37	-73.12
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)S1	REAL250004989525	0	27	0.0	-63.69	264.95	-3.28	-66.97
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)S1	REAL250004989526	0	30	0.0	-62.22	280.13	-2.34	-64.56
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989527	1	29	0.0	-46.23	279.85	-3.88	-50.11
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)S1	REAL250004989530	0	32	0.0	-59.19	288.68	-2.41	-61.60
CC1=NN=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])S1	REAL250004989531	0	29	0.0	-76.10	292.04	-3.81	-79.91
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)S1	REAL250004989532	0	32	0.0	-43.20	290.63	-2.58	-45.78
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)S1	REAL250004989533	0	32	0.0	-43.43	294.81	-2.79	-46.22
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)S1	REAL250004989534	1	34	0.0	-47.80	294.91	-3.23	-51.03
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])S1	REAL250004989535	0	32	0.0	-69.27	302.27	-4.99	-74.26
CC1=NN=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])S1	REAL250004989536	0	32	0.0	-68.04	297.95	-3.17	-71.21
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)S1	REAL250004989537	0	32	0.0	-69.98	294.66	-3.26	-73.24
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)S1	REAL250004989538	0	32	0.0	-50.94	290.05	-3.45	-54.39
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989539	0	34	0.0	-66.37	305.44	-2.84	-69.21
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)S1	REAL250004989540	0	32	0.0	-62.93	296.13	-2.95	-65.88
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989541	0	31	0.0	-56.08	290.94	-2.45	-58.53
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)S1	REAL250004989543	1	30	0.0	-51.78	281.35	-3.38	-55.16
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])S1	REAL250004989544	0	28	0.0	-69.61	275.49	-4.35	-73.96
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989545	0	32	0.0	-55.70	303.74	-1.90	-57.60
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])S1	REAL250004989547	0	32	0.0	-59.80	291.59	-3.45	-63.25
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)S1	REAL250004989548	0	30	0.0	-68.01	286.37	-3.28	-71.29
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)S1	REAL250004989552	0	34	0.0	-43.67	296.86	-2.90	-46.57
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)S1	REAL250004989553	0	34	0.0	-42.84	297.48	-2.91	-45.75
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989555	0	31	0.0	-44.17	283.33	-3.53	-47.70
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989556	0	31	0.0	-45.03	283.12	-3.52	-48.55
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])S1	REAL250004989557	0	32	0.0	-52.94	290.83	-3.42	-56.36
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989560	1	31	0.0	-46.43	287.24	-3.64	-50.07
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])S1	REAL250004989561	0	31	0.0	-59.29	291.36	-3.84	-63.13
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)S1	REAL250004989562	0	32	0.0	-45.46	286.69	-1.83	-47.29
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250004989563	0	26	0.0	-63.81	258.09	-4.44	-68.25
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)S1	REAL250004989564	0	32	0.0	-67.53	293.30	-3.46	-70.99
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)S1	REAL250004989565	0	30	0.0	-75.00	285.09	-3.24	-78.24
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)S1	REAL250004989566	0	30	0.0	-61.56	280.11	-2.55	-64.11
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)S1	REAL250004989567	0	32	0.0	-58.35	291.05	-2.48	-60.83
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989568	0	35	0.0	-66.67	299.21	-3.05	-69.72
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CC1	REAL250004989569	0	33	0.0	-48.64	293.66	-3.19	-51.83
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989570	0	35	0.0	-41.85	297.59	-3.12	-44.97
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989571	0	33	0.0	-56.77	290.43	-3.06	-59.83
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CCC[NH2+]1	REAL250004989572	0	33	0.0	-41.31	286.20	-2.28	-43.59
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989573	0	32	0.0	-64.83	285.53	-3.71	-68.54
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989574	1	29	0.0	-46.08	263.59	-4.52	-50.60
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989575	1	35	0.0	-44.89	298.16	-2.77	-47.66
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989576	0	35	0.0	-69.82	307.03	-2.92	-72.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989577	1	32	0.0	-44.55	282.04	-3.71	-48.26
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989579	0	29	0.0	-43.08	264.22	-3.17	-46.25
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989581	0	32	0.0	-54.67	285.77	-2.62	-57.29
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989582	0	32	0.0	-43.33	281.18	-3.64	-46.97
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CC[NH2+]C1	REAL250004989583	0	33	0.0	-54.03	286.25	-2.48	-56.51
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989584	0	35	0.0	-39.50	303.07	-1.80	-41.30
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989585	0	33	0.0	-39.50	295.89	-1.61	-41.11
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989586	1	29	0.0	-45.74	263.21	-4.46	-50.20
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989587	0	32	0.0	-41.71	281.09	-2.66	-44.37
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989588	1	35	0.0	-44.85	298.15	-2.78	-47.63
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)[C@@H]1CCC[NH2+]1	REAL250004989589	0	33	0.0	-42.14	287.38	-2.34	-44.48
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989590	1	29	0.0	-45.80	263.21	-4.45	-50.25
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989591	1	35	0.0	-44.41	298.15	-2.79	-47.20
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989592	0	32	0.0	-41.52	285.90	-2.32	-43.84
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)C1	REAL250004989593	0	33	0.0	-64.48	290.37	-3.29	-67.77
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989594	1	35	0.0	-44.67	303.54	-2.94	-47.61
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989595	0	32	0.0	-41.73	281.10	-2.67	-44.40
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989596	0	32	0.0	-60.34	281.42	-3.80	-64.14
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989597	0	32	0.0	-43.34	281.18	-3.64	-46.98
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989598	0	32	0.0	-43.34	281.18	-3.64	-46.98
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CCC1	REAL250004989599	1	33	0.0	-48.88	287.24	-3.18	-52.06
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989600	0	33	0.0	-60.90	297.83	-4.02	-64.92
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989601	0	35	0.0	-63.52	303.50	-2.97	-66.49
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989602	0	35	0.0	-40.49	296.46	-3.01	-43.50
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989603	1	32	0.0	-44.54	282.04	-3.72	-48.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)C[NH2+]C1	REAL250004989605	0	33	0.0	-53.89	288.79	-2.77	-56.66
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989606	0	33	0.0	-60.86	296.46	-4.29	-65.15
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989607	0	31	0.0	-43.49	291.65	-1.82	-45.31
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989608	0	35	0.0	-40.05	302.78	-1.83	-41.88
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989609	0	35	0.0	-55.45	303.17	-1.94	-57.39
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989610	0	35	0.0	-42.58	297.36	-1.97	-44.55
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)C1	REAL250004989611	0	33	0.0	-63.71	289.78	-3.32	-67.03
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989612	0	35	0.0	-61.41	297.71	-3.18	-64.59
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CC1	REAL250004989613	1	33	0.0	-45.06	292.73	-2.83	-47.89
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989614	0	35	0.0	-66.57	302.70	-3.18	-69.75
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989615	0	32	0.0	-41.74	281.10	-2.67	-44.41
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CC1	REAL250004989616	0	33	0.0	-46.56	291.83	-1.73	-48.29
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1=CC[NH2+]C1	REAL250004989617	0	31	0.0	-63.34	281.24	-2.58	-65.92
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989618	1	33	0.0	-42.28	296.36	-3.19	-45.47
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989621	0	35	0.0	-52.40	307.45	-1.77	-54.17
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989627	0	35	0.0	-42.50	299.63	-2.84	-45.34
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989628	0	35	0.0	-42.03	299.63	-2.84	-44.87
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989630	1	35	0.0	-45.02	303.54	-2.95	-47.97
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989631	0	30	0.0	-61.97	274.38	-3.75	-65.72
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=N1	REAL250004989632	0	35	0.0	-74.76	307.13	-2.10	-76.86
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=N1	REAL250004989633	0	33	0.0	-54.01	301.34	-2.23	-56.24
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=N1	REAL250004989634	0	35	0.0	-68.70	302.42	-2.35	-71.05
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=N1	REAL250004989635	0	33	0.0	-62.36	298.11	-2.10	-64.46
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=N1	REAL250004989636	0	33	0.0	-45.92	294.62	-1.30	-47.22
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=N1	REAL250004989637	0	32	0.0	-72.56	293.45	-2.76	-75.32
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=N1	REAL250004989638	1	29	0.0	-53.30	271.13	-3.50	-56.80
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=N1	REAL250004989639	1	35	0.0	-52.12	305.18	-2.15	-54.27
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=N1	REAL250004989640	0	35	0.0	-77.49	314.95	-1.97	-79.46
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989641	1	32	0.0	-49.39	291.17	-2.69	-52.08
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989643	0	29	0.0	-50.59	272.14	-2.22	-52.81
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989645	0	32	0.0	-62.56	293.70	-1.67	-64.23
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=N1	REAL250004989646	0	32	0.0	-50.24	289.11	-2.69	-52.93
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=N1	REAL250004989647	0	33	0.0	-61.93	294.48	-1.47	-63.40
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=N1	REAL250004989648	0	35	0.0	-46.90	310.99	-0.85	-47.75
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=N1	REAL250004989649	0	33	0.0	-44.01	303.57	-0.64	-44.65
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=N1	REAL250004989650	1	29	0.0	-53.23	272.58	-3.44	-56.67
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989651	0	32	0.0	-46.56	288.78	-1.70	-48.26
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=N1	REAL250004989652	1	35	0.0	-49.06	305.84	-1.81	-50.87
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=N1	REAL250004989653	0	33	0.0	-49.89	295.31	-1.39	-51.28
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=N1	REAL250004989654	1	29	0.0	-50.63	270.89	-3.50	-54.13
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=N1	REAL250004989655	1	35	0.0	-49.95	307.29	-1.75	-51.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989656	0	32	0.0	-48.98	293.82	-1.37	-50.35
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250004989657	0	33	0.0	-69.74	299.75	-2.27	-72.01
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989658	1	35	0.0	-52.46	311.47	-2.00	-54.46
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989659	0	32	0.0	-49.18	289.03	-1.70	-50.88
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=N1	REAL250004989660	0	32	0.0	-68.54	289.35	-2.85	-71.39
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=N1	REAL250004989661	0	32	0.0	-48.39	288.87	-2.67	-51.06
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=N1	REAL250004989662	0	32	0.0	-47.36	288.87	-2.67	-50.03
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=N1	REAL250004989663	1	33	0.0	-53.69	294.93	-2.22	-55.91
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=N1	REAL250004989664	0	33	0.0	-67.95	305.76	-3.07	-71.02
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=N1	REAL250004989665	0	35	0.0	-71.45	311.43	-2.02	-73.47
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=N1	REAL250004989666	0	35	0.0	-66.77	304.02	-2.37	-69.14
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989667	1	32	0.0	-48.70	289.72	-2.75	-51.45
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=N1	REAL250004989669	0	33	0.0	-61.48	296.71	-1.82	-63.30
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989670	0	33	0.0	-69.01	304.40	-3.33	-72.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989671	0	31	0.0	-51.17	299.57	-0.87	-52.04
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989672	0	35	0.0	-47.43	310.71	-0.87	-48.30
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989673	0	35	0.0	-63.28	311.09	-0.98	-64.26
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989674	0	35	0.0	-48.01	306.27	-0.91	-48.92
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=N1	REAL250004989675	0	33	0.0	-68.72	297.45	-2.36	-71.08
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=N1	REAL250004989676	0	35	0.0	-69.54	305.64	-2.24	-71.78
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=N1	REAL250004989677	1	33	0.0	-55.04	297.53	-2.03	-57.07
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=N1	REAL250004989678	0	35	0.0	-74.24	310.62	-2.23	-76.47
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989679	0	32	0.0	-46.38	290.23	-1.63	-48.01
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC(C)=C(C)S2)CC1	REAL250004989680	0	33	0.0	-50.78	299.39	-0.77	-51.55
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=N1	REAL250004989681	0	31	0.0	-68.94	288.94	-1.63	-70.57
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989682	1	33	0.0	-51.34	303.21	-2.23	-53.57
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989685	0	35	0.0	-60.18	315.38	-0.82	-61.00
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=N1	REAL250004989686	0	32	0.0	-73.16	299.92	-2.72	-75.88
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989692	0	35	0.0	-47.45	307.32	-1.87	-49.32
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989693	0	35	0.0	-46.33	307.31	-1.87	-48.20
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989695	1	35	0.0	-49.14	312.67	-1.93	-51.07
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=N1	REAL250004989696	0	30	0.0	-70.18	283.76	-2.73	-72.91
N#CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)SC=C1	REAL250004989697	0	32	0.0	-45.10	296.45	0.56	-44.54
N#CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)SC=C1	REAL250004989698	0	30	0.0	-58.94	289.07	0.05	-58.89
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989699	1	32	0.0	-54.37	308.71	-0.31	-54.68
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989700	0	32	0.0	-65.00	294.63	0.19	-64.81
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989701	0	31	0.0	-75.68	291.57	-0.98	-76.66
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)SC=C1	REAL250004989702	0	29	0.0	-56.65	286.03	-1.15	-57.80
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989703	0	31	0.0	-49.36	289.95	-1.04	-50.40
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)SC=C1	REAL250004989704	0	30	0.0	-88.61	293.70	-0.60	-89.21
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989705	0	32	0.0	-54.59	300.62	-0.18	-54.77
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C1	REAL250004989706	0	32	0.0	-68.17	304.20	0.59	-67.58
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)SC=C1	REAL250004989707	0	32	0.0	-68.99	304.57	-0.33	-69.32
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)SC=C1	REAL250004989708	0	32	0.0	-78.11	303.93	-0.44	-78.55
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])SC=C1	REAL250004989709	0	32	0.0	-38.89	291.96	-0.41	-39.30
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])SC=C1	REAL250004989710	0	29	0.0	-63.66	282.78	-0.99	-64.65
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)SC=C1	REAL250004989711	0	30	0.0	-46.34	285.49	0.54	-45.80
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)SC=C1	REAL250004989712	0	30	0.0	-43.51	278.85	0.32	-43.19
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)SC=C1	REAL250004989713	0	29	0.0	-50.29	278.55	-0.21	-50.50
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)SC=C1	REAL250004989714	0	32	0.0	-74.06	297.47	0.37	-73.69
N#CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])SC=C1	REAL250004989715	0	28	0.0	-73.33	277.89	-1.63	-74.96
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)SC=C1	REAL250004989716	0	32	0.0	-70.55	297.36	0.36	-70.19
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989717	1	25	0.0	-54.46	255.57	-2.38	-56.84
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989718	1	31	0.0	-53.95	289.24	-1.04	-54.99
N#CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])SC=C1	REAL250004989719	0	31	0.0	-78.50	299.39	-0.84	-79.34
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989720	1	28	0.0	-53.12	274.40	-1.64	-54.76
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989722	0	25	0.0	-52.01	256.58	-1.09	-53.10
N#CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)SC=C1	REAL250004989723	1	32	0.0	-55.04	295.72	-0.57	-55.61
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989725	0	28	0.0	-63.79	278.13	-0.55	-64.34
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)SC=C1	REAL250004989726	0	30	0.0	-47.37	288.19	0.52	-46.85
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1)C1CC1	REAL250004989727	1	32	0.0	-59.10	300.39	-0.09	-59.19
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989728	0	28	0.0	-50.76	273.54	-1.56	-52.32
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)SC=C1	REAL250004989729	0	29	0.0	-62.88	278.60	-0.39	-63.27
N#CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)SC=C1	REAL250004989730	0	32	0.0	-50.67	309.93	1.31	-49.36
N#CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)SC=C1	REAL250004989731	0	32	0.0	-60.69	309.80	1.02	-59.67
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989732	0	31	0.0	-48.48	295.42	0.27	-48.21
N#CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)SC=C1	REAL250004989733	0	29	0.0	-48.26	288.24	0.47	-47.79
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989734	1	25	0.0	-54.74	255.95	-2.45	-57.19
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)SC=C1	REAL250004989735	0	32	0.0	-43.54	294.88	0.62	-42.92
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989736	0	28	0.0	-50.66	273.45	-0.57	-51.23
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989737	1	31	0.0	-53.78	289.61	-1.03	-54.81
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)SC=C1	REAL250004989738	0	29	0.0	-51.32	279.73	-0.26	-51.58
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)SC=C1	REAL250004989739	0	32	0.0	-48.50	297.48	0.64	-47.86
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989740	1	25	0.0	-54.45	255.56	-2.38	-56.83
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989741	1	31	0.0	-53.55	290.49	-0.70	-54.25
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)SC=C1	REAL250004989742	0	30	0.0	-78.63	291.38	0.42	-78.21
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)SC=C1	REAL250004989743	0	32	0.0	-47.87	298.78	0.63	-47.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989744	0	28	0.0	-50.48	278.26	-0.24	-50.72
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)SC=C1	REAL250004989745	0	29	0.0	-73.60	282.76	-1.21	-74.81
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989746	1	31	0.0	-53.52	295.91	-0.88	-54.40
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989747	0	28	0.0	-50.66	273.46	-0.57	-51.23
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989748	0	28	0.0	-69.66	273.78	-1.73	-71.39
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC[NH2+]C1	REAL250004989749	0	32	0.0	-63.85	298.01	0.10	-63.75
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989750	0	28	0.0	-50.76	273.54	-1.56	-52.32
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989751	0	28	0.0	-50.77	273.54	-1.56	-52.33
N#CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)SC=C1	REAL250004989752	1	29	0.0	-61.49	280.12	-1.10	-62.59
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CCC[NH2+]1	REAL250004989753	0	32	0.0	-56.30	297.91	0.36	-55.94
N#CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])SC=C1	REAL250004989754	0	29	0.0	-69.00	290.19	-1.95	-70.95
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989755	0	31	0.0	-73.55	295.86	-0.90	-74.45
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989756	0	31	0.0	-48.24	288.81	-0.93	-49.17
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989757	1	28	0.0	-53.08	274.40	-1.64	-54.72
N#CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)SC=C1	REAL250004989758	0	32	0.0	-48.63	299.29	0.18	-48.45
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C[NH2+]C1	REAL250004989760	0	29	0.0	-63.56	281.15	-0.69	-64.25
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989761	0	29	0.0	-75.26	284.93	-2.15	-77.41
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989762	0	27	0.0	-52.69	284.00	0.25	-52.44
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CCC1	REAL250004989763	0	32	0.0	-51.23	293.43	0.62	-50.61
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989764	0	31	0.0	-49.02	295.14	0.25	-48.77
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989765	0	32	0.0	-46.97	306.89	0.97	-46.00
N#CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)SC=C1	REAL250004989766	0	32	0.0	-67.65	296.33	0.39	-67.26
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)SC=C1	REAL250004989767	0	32	0.0	-52.32	298.36	-0.45	-52.77
N#CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)SC=C1	REAL250004989768	1	32	0.0	-52.29	307.51	-0.14	-52.43
N#CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)SC=C1	REAL250004989769	1	32	0.0	-54.40	302.30	-0.31	-54.71
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989770	0	31	0.0	-64.63	295.52	0.15	-64.48
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989771	0	31	0.0	-49.21	290.70	0.21	-49.00
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)SC=C1	REAL250004989772	0	29	0.0	-73.61	282.76	-1.21	-74.82
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989773	0	31	0.0	-70.54	290.07	-1.11	-71.65
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989774	0	32	0.0	-52.72	294.36	0.45	-52.27
N#CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)SC=C1	REAL250004989775	1	29	0.0	-56.76	281.95	-0.91	-57.67
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989776	0	31	0.0	-75.10	295.06	-1.11	-76.21
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989777	0	28	0.0	-50.65	273.47	-0.59	-51.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC1	REAL250004989778	0	29	0.0	-60.02	284.19	0.35	-59.67
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)SC=C1	REAL250004989780	0	32	0.0	-74.02	299.07	-0.62	-74.64
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)SC=C1	REAL250004989781	0	27	0.0	-75.55	273.62	-0.52	-76.07
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)SC=C1	REAL250004989782	0	30	0.0	-75.20	288.79	0.41	-74.79
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989783	1	29	0.0	-50.82	288.72	-1.12	-51.94
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)SC=C1	REAL250004989786	0	32	0.0	-70.56	297.34	0.36	-70.20
N#CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)SC=C1	REAL250004989787	0	32	0.0	-49.00	303.49	-0.02	-49.02
N#CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)SC=C1	REAL250004989788	0	32	0.0	-48.95	303.48	-0.02	-48.97
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989789	0	32	0.0	-75.93	306.82	-0.42	-76.35
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)SC=C1	REAL250004989790	0	32	0.0	-81.35	303.97	-0.49	-81.84
N#CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)SC=C1	REAL250004989791	0	32	0.0	-59.01	296.15	-0.70	-59.71
N#CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)SC=C1	REAL250004989792	0	32	0.0	-72.84	304.79	-0.19	-73.03
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989793	0	31	0.0	-61.67	299.81	0.30	-61.37
N#CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)SC=C1	REAL250004989794	1	30	0.0	-61.00	290.35	-0.63	-61.63
N#CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])SC=C1	REAL250004989795	0	28	0.0	-73.84	284.36	-1.59	-75.43
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989796	0	32	0.0	-61.26	312.61	0.86	-60.40
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])SC=C1	REAL250004989798	0	32	0.0	-59.89	297.68	-0.70	-60.59
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)SC=C1	REAL250004989799	0	30	0.0	-75.64	295.03	-0.52	-76.16
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989804	0	31	0.0	-49.83	291.99	-0.76	-50.59
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989805	0	31	0.0	-49.84	291.99	-0.76	-50.60
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])SC=C1	REAL250004989806	0	32	0.0	-59.35	296.34	-0.65	-60.00
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989808	1	31	0.0	-53.51	295.90	-0.88	-54.39
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989809	0	32	0.0	-54.64	298.83	-0.31	-54.95
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])SC=C1	REAL250004989810	0	26	0.0	-66.97	264.17	-1.68	-68.65
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC([NH3+])C1	REAL250004989811	0	32	0.0	-73.58	301.93	-0.69	-74.27
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)SC=C1	REAL250004989812	0	30	0.0	-84.96	293.75	-0.49	-85.45
N#CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)SC=C1	REAL250004989813	0	30	0.0	-62.02	286.40	0.20	-61.82
CC1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C[NH2+]1	REAL250004989814	0	32	0.0	-67.19	299.92	0.27	-66.92
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)SC=C1	REAL250004989815	1	36	0.0	-47.29	311.73	-0.10	-47.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)SC=C1	REAL250004989816	1	36	0.0	-49.33	310.78	0.17	-49.16
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989817	0	36	0.0	-45.26	312.18	0.29	-44.97
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)SC=C1	REAL250004989818	0	34	0.0	-41.75	295.19	1.01	-40.74
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989819	0	36	0.0	-45.19	312.18	0.28	-44.91
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)SC=C1	REAL250004989820	0	32	0.0	-47.94	285.25	0.48	-47.46
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989821	1	34	0.0	-48.78	307.42	-0.04	-48.82
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)SC=C1	REAL250004989822	0	34	0.0	-57.19	290.26	0.65	-56.54
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])SC=C1	REAL250004989823	0	33	0.0	-71.29	290.28	-0.70	-71.99
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)SC=C1	REAL250004989824	0	31	0.0	-51.84	284.71	-0.86	-52.70
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])SC=C1	REAL250004989825	0	33	0.0	-64.26	284.99	-0.92	-65.18
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)SC=C1	REAL250004989826	0	32	0.0	-82.15	292.37	-0.32	-82.47
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)SC=C1	REAL250004989827	0	34	0.0	-46.58	296.85	0.30	-46.28
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)C1	REAL250004989828	0	34	0.0	-61.55	300.00	0.95	-60.60
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989829	0	34	0.0	-72.60	302.78	-1.33	-73.93
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)SC=C1	REAL250004989830	0	34	0.0	-64.11	303.26	-0.05	-64.16
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)SC=C1	REAL250004989831	0	34	0.0	-73.92	302.61	-0.15	-74.07
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])SC=C1	REAL250004989832	0	34	0.0	-41.48	290.78	0.02	-41.46
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])SC=C1	REAL250004989833	0	31	0.0	-59.11	279.67	-0.58	-59.69
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)SC=C1	REAL250004989834	0	32	0.0	-45.72	285.56	0.91	-44.81
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])SC=C1	REAL250004989835	0	32	0.0	-47.36	284.44	-0.89	-48.25
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)SC=C1	REAL250004989836	0	32	0.0	-42.43	277.60	0.77	-41.66
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)SC=C1	REAL250004989837	0	31	0.0	-42.66	274.72	0.23	-42.43
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)SC=C1	REAL250004989838	0	34	0.0	-68.67	296.17	0.64	-68.03
CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])SC=C1	REAL250004989841	0	30	0.0	-69.18	276.57	-1.35	-70.53
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)SC=C1	REAL250004989842	0	34	0.0	-60.52	293.53	0.79	-59.73
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)SC=C1	REAL250004989843	1	33	0.0	-47.87	289.23	-0.42	-48.29
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)SC=C1	REAL250004989844	1	36	0.0	-49.32	310.80	0.16	-49.16
CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])SC=C1	REAL250004989845	0	33	0.0	-74.40	298.10	-0.57	-74.97
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989847	1	30	0.0	-47.44	273.09	-1.36	-48.80
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)SC=C1	REAL250004989851	1	34	0.0	-50.24	294.46	-0.13	-50.37
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])SC=C1	REAL250004989852	0	36	0.0	-76.22	319.59	0.22	-76.00
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989854	0	30	0.0	-58.65	276.84	-0.27	-58.92
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)SC=C1	REAL250004989855	0	32	0.0	-41.97	286.54	0.77	-41.20
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)SC=C1	REAL250004989856	1	34	0.0	-47.50	296.57	0.35	-47.15
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])SC=C1	REAL250004989857	0	30	0.0	-45.94	272.25	-1.29	-47.23
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989858	1	36	0.0	-49.72	310.06	0.01	-49.71
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)SC=C1	REAL250004989859	0	31	0.0	-56.16	274.77	0.04	-56.12
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])SC=C1	REAL250004989860	0	31	0.0	-68.75	292.51	-4.29	-73.04
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)SC=C1	REAL250004989861	0	34	0.0	-44.53	308.65	1.59	-42.94
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)SC=C1	REAL250004989862	0	34	0.0	-55.13	308.51	1.29	-53.84
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)SC=C1	REAL250004989863	0	33	0.0	-42.62	294.11	0.56	-42.06
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)SC=C1	REAL250004989864	0	36	0.0	-55.28	315.69	1.11	-54.17
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)SC=C1	REAL250004989865	0	31	0.0	-42.62	286.96	0.74	-41.88
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)SC=C1	REAL250004989866	0	34	0.0	-41.50	293.62	1.06	-40.44
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989867	0	30	0.0	-44.85	272.14	-0.29	-45.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)SC=C1	REAL250004989868	1	33	0.0	-48.15	288.29	-0.75	-48.90
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)SC=C1	REAL250004989869	0	31	0.0	-45.54	278.44	0.01	-45.53
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)SC=C1	REAL250004989870	0	34	0.0	-41.28	293.63	1.06	-40.22
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)SC=C1	REAL250004989871	1	33	0.0	-47.88	289.17	-0.42	-48.30
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989872	1	36	0.0	-48.18	307.21	0.22	-47.96
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)SC=C1	REAL250004989873	0	32	0.0	-73.27	289.89	0.66	-72.61
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)SC=C1	REAL250004989874	0	34	0.0	-43.28	297.46	0.92	-42.36
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)SC=C1	REAL250004989875	0	32	0.0	-64.35	285.78	-0.42	-64.77
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989876	0	30	0.0	-44.65	276.94	0.04	-44.61
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)SC=C1	REAL250004989877	0	31	0.0	-67.55	278.37	-0.77	-68.32
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989878	1	33	0.0	-47.99	294.61	-0.60	-48.59
CC1=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)SC=C1	REAL250004989879	1	29	0.0	-41.74	276.51	0.07	-41.67
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989880	1	34	0.0	-50.11	306.79	-2.31	-52.42
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989881	0	30	0.0	-44.87	272.17	-0.30	-45.17
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989882	1	36	0.0	-47.92	316.11	0.18	-47.74
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])SC=C1	REAL250004989883	0	30	0.0	-64.41	272.50	-1.45	-65.86
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)SC=C1	REAL250004989884	0	34	0.0	-56.21	296.33	0.39	-55.82
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])SC=C1	REAL250004989885	0	30	0.0	-45.95	272.23	-1.29	-47.24
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])SC=C1	REAL250004989886	0	30	0.0	-45.90	272.23	-1.29	-47.19
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)SC=C1	REAL250004989887	0	36	0.0	-44.96	307.36	0.03	-44.93
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)SC=C1	REAL250004989889	1	31	0.0	-50.22	275.78	-0.67	-50.89
CC1=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)SC=C1	REAL250004989890	1	32	0.0	-41.38	285.49	-1.35	-42.73
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)SC=C1	REAL250004989891	0	34	0.0	-48.04	296.60	0.65	-47.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)SC=C1	REAL250004989892	1	32	0.0	-42.71	287.30	-1.47	-44.18
CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])SC=C1	REAL250004989893	0	31	0.0	-65.09	288.90	-1.67	-66.76
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])SC=C1	REAL250004989894	0	36	0.0	-65.80	310.67	-0.38	-66.18
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])SC=C1	REAL250004989895	0	33	0.0	-67.79	294.57	-0.62	-68.41
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])SC=C1	REAL250004989896	0	33	0.0	-62.67	287.16	-0.97	-63.64
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)SC=C1	REAL250004989897	0	31	0.0	-57.05	280.93	0.06	-56.99
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989898	1	30	0.0	-47.39	273.09	-1.36	-48.75
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)SC=C1	REAL250004989899	0	34	0.0	-44.03	297.99	0.46	-43.57
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])SC=C1	REAL250004989902	0	36	0.0	-72.09	301.52	-0.12	-72.21
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)SC=C1	REAL250004989903	0	31	0.0	-55.89	277.32	-0.26	-56.15
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989904	0	31	0.0	-67.31	285.19	-1.86	-69.17
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989905	0	29	0.0	-46.30	282.69	0.54	-45.76
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)SC=C1	REAL250004989906	0	36	0.0	-43.88	316.23	1.48	-42.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CCC1	REAL250004989907	0	34	0.0	-47.05	292.19	1.06	-45.99
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989908	0	33	0.0	-43.31	293.85	0.53	-42.78
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989909	0	36	0.0	-42.81	315.35	1.29	-41.52
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)SC=C1	REAL250004989910	0	34	0.0	-41.18	303.82	1.25	-39.93
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)SC=C1	REAL250004989911	0	34	0.0	-67.53	297.61	0.68	-66.85
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)SC=C1	REAL250004989912	0	32	0.0	-64.41	285.22	-0.37	-64.78
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)SC=C1	REAL250004989914	0	34	0.0	-46.67	295.82	-0.22	-46.89
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)SC=C1	REAL250004989915	1	34	0.0	-47.76	304.53	0.19	-47.57
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)SC=C1	REAL250004989917	0	32	0.0	-63.47	285.72	-0.38	-63.85
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)SC=C1	REAL250004989918	1	34	0.0	-48.84	300.97	-0.03	-48.87
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989919	0	33	0.0	-59.54	294.23	0.42	-59.12
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989920	0	33	0.0	-43.73	289.41	0.49	-43.24
CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)SC=C1	REAL250004989921	0	31	0.0	-66.40	278.37	-0.85	-67.25
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])SC=C1	REAL250004989922	0	33	0.0	-65.56	288.76	-0.82	-66.38
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989924	0	36	0.0	-69.26	319.84	1.31	-67.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)SC=C1	REAL250004989925	1	29	0.0	-40.75	274.67	0.02	-40.73
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)SC=C1	REAL250004989926	0	34	0.0	-44.40	290.04	0.88	-43.52
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])SC=C1	REAL250004989928	0	32	0.0	-40.46	281.83	-2.58	-43.04
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989929	0	34	0.0	-43.83	305.12	-2.15	-45.98
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)SC=C1	REAL250004989930	1	31	0.0	-48.00	283.78	-0.46	-48.46
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])SC=C1	REAL250004989931	0	33	0.0	-70.89	293.77	-0.83	-71.72
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989932	0	30	0.0	-44.88	272.14	-0.30	-45.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CC1	REAL250004989933	0	31	0.0	-48.32	280.37	0.78	-47.54
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989934	1	36	0.0	-47.91	316.08	0.19	-47.72
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)SC=C1	REAL250004989937	0	34	0.0	-70.18	296.01	-0.17	-70.35
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)SC=C1	REAL250004989938	0	29	0.0	-68.59	272.30	-0.24	-68.83
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)SC=C1	REAL250004989939	0	32	0.0	-67.64	287.50	0.70	-66.94
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989940	1	31	0.0	-45.29	287.43	-0.85	-46.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)SC=C1	REAL250004989943	0	34	0.0	-63.31	296.04	0.63	-62.68
CC1=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])SC=C1	REAL250004989944	0	31	0.0	-77.20	299.63	-0.78	-77.98
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)SC=C1	REAL250004989945	0	34	0.0	-44.25	302.17	0.26	-43.99
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)SC=C1	REAL250004989946	0	34	0.0	-44.28	302.16	0.26	-44.02
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)SC=C1	REAL250004989947	1	36	0.0	-50.04	302.81	-0.18	-50.22
CC1=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])SC=C1	REAL250004989948	0	34	0.0	-70.08	309.85	-1.96	-72.04
CC1=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])SC=C1	REAL250004989949	0	34	0.0	-69.62	305.54	-0.14	-69.76
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)SC=C1	REAL250004989950	0	34	0.0	-71.11	299.77	-0.11	-71.22
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)SC=C1	REAL250004989951	0	34	0.0	-52.41	294.89	-0.25	-52.66
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989952	0	36	0.0	-66.64	312.99	0.20	-66.44
CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)SC=C1	REAL250004989953	0	34	0.0	-66.79	303.47	0.10	-66.69
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989954	0	33	0.0	-56.23	298.52	0.58	-55.65
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)SC=C1	REAL250004989956	1	32	0.0	-50.36	286.59	-0.24	-50.60
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])SC=C1	REAL250004989957	0	30	0.0	-69.33	283.07	-1.32	-70.65
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989958	0	34	0.0	-55.76	311.32	1.13	-54.63
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])SC=C1	REAL250004989960	0	34	0.0	-62.55	298.94	-0.40	-62.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)SC=C1	REAL250004989961	0	32	0.0	-68.56	291.21	-0.08	-68.64
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)SC=C1	REAL250004989965	0	36	0.0	-43.59	304.43	0.12	-43.47
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)SC=C1	REAL250004989966	0	36	0.0	-43.61	304.84	0.12	-43.49
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989968	0	33	0.0	-45.08	290.68	-0.49	-45.57
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989969	0	33	0.0	-45.04	290.69	-0.49	-45.53
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])SC=C1	REAL250004989970	0	34	0.0	-55.20	295.10	-0.20	-55.40
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989973	1	33	0.0	-47.95	294.58	-0.59	-48.54
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])SC=C1	REAL250004989974	0	33	0.0	-70.72	294.70	-0.70	-71.42
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)SC=C1	REAL250004989975	0	34	0.0	-45.58	295.02	0.13	-45.45
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])SC=C1	REAL250004989976	0	28	0.0	-64.20	262.92	-1.24	-65.44
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)SC=C1	REAL250004989977	0	34	0.0	-67.77	298.14	-0.26	-68.03
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)SC=C1	REAL250004989978	0	32	0.0	-79.19	292.43	-0.20	-79.39
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)SC=C1	REAL250004989979	0	32	0.0	-59.61	285.16	0.65	-58.96
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)SC=C1	REAL250004989980	0	34	0.0	-58.31	296.10	0.70	-57.61
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004989981	0	36	0.0	-70.22	312.48	0.04	-70.18
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004989982	0	34	0.0	-50.68	306.92	-0.10	-50.78
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004989983	0	36	0.0	-44.29	310.85	-0.03	-44.32
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004989984	0	34	0.0	-59.77	302.93	0.01	-59.76
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004989985	0	34	0.0	-43.54	298.71	0.79	-42.75
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004989986	0	33	0.0	-68.11	298.80	-0.61	-68.72
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004989987	1	30	0.0	-47.79	276.86	-1.43	-49.22
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004989988	1	36	0.0	-46.55	311.43	0.31	-46.24
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004989989	0	36	0.0	-73.41	320.30	0.18	-73.23
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004989990	1	33	0.0	-46.28	296.00	-0.59	-46.87
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004989992	0	30	0.0	-44.83	277.49	-0.07	-44.90
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004989994	0	33	0.0	-57.37	299.04	0.47	-56.90
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004989995	0	33	0.0	-45.26	294.45	-0.54	-45.80
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004989996	0	34	0.0	-59.82	301.21	0.61	-59.21
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004989997	0	36	0.0	-41.38	316.34	1.29	-40.09
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004989998	0	34	0.0	-41.34	309.15	1.49	-39.85
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004989999	1	30	0.0	-47.95	276.86	-1.43	-49.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990000	0	33	0.0	-43.78	294.36	0.44	-43.34
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004990001	1	36	0.0	-46.86	310.67	0.29	-46.57
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004990002	0	34	0.0	-44.36	300.64	0.76	-43.60
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004990003	1	30	0.0	-47.66	277.17	-1.34	-49.00
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004990004	1	36	0.0	-47.00	310.81	0.01	-46.99
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990005	0	33	0.0	-43.34	299.17	0.78	-42.56
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004990006	0	34	0.0	-67.94	304.35	-0.18	-68.12
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990007	1	36	0.0	-46.74	316.81	0.15	-46.59
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990008	0	33	0.0	-43.81	294.37	0.43	-43.38
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004990009	0	33	0.0	-63.42	294.69	-0.72	-64.14
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004990010	0	33	0.0	-45.01	294.45	-0.54	-45.55
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004990011	0	33	0.0	-45.26	294.45	-0.54	-45.80
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004990012	1	34	0.0	-50.21	300.25	-0.07	-50.28
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004990013	0	34	0.0	-64.08	311.10	-0.92	-65.00
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004990014	0	36	0.0	-66.25	316.77	0.12	-66.13
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004990015	0	36	0.0	-43.39	309.65	0.07	-43.32
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990016	1	33	0.0	-46.40	295.31	-0.62	-47.02
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004990018	0	34	0.0	-56.61	302.05	0.33	-56.28
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990019	0	34	0.0	-63.34	309.73	-1.19	-64.53
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990020	0	32	0.0	-45.27	304.92	1.27	-44.00
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990021	0	36	0.0	-42.05	316.05	1.27	-40.78
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990022	0	36	0.0	-58.39	316.43	1.16	-57.23
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990023	0	36	0.0	-42.70	311.61	1.23	-41.47
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004990024	0	34	0.0	-66.85	302.29	-0.25	-67.10
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004990025	0	36	0.0	-64.67	310.98	-0.11	-64.78
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004990026	1	34	0.0	-49.83	302.86	0.10	-49.73
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004990027	0	36	0.0	-70.03	315.97	-0.09	-70.12
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990028	0	33	0.0	-43.83	295.05	0.46	-43.37
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=C(C)S2)CC1	REAL250004990029	0	34	0.0	-48.84	304.36	1.34	-47.50
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004990030	0	32	0.0	-66.64	293.76	0.49	-66.15
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990031	1	34	0.0	-43.93	309.63	-0.10	-44.03
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990034	0	36	0.0	-55.08	320.72	1.32	-53.76
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004990035	0	33	0.0	-68.37	305.27	-0.57	-68.94
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990041	0	36	0.0	-44.05	312.90	0.26	-43.79
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990042	0	36	0.0	-44.33	312.90	0.26	-44.07
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990044	1	36	0.0	-46.88	316.81	0.15	-46.73
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004990045	0	31	0.0	-65.04	288.34	-0.62	-65.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=N1	REAL250004990046	1	38	0.0	-45.41	317.62	-0.94	-46.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=N1	REAL250004990047	1	38	0.0	-46.74	316.66	-0.67	-47.41
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990048	0	38	0.0	-42.97	318.03	-0.55	-43.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=N1	REAL250004990049	0	36	0.0	-41.29	303.57	0.03	-41.26
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990050	0	38	0.0	-43.63	318.06	-0.56	-44.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)C=N1	REAL250004990051	0	39	0.0	-39.45	319.97	0.83	-38.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C=N1	REAL250004990052	0	37	0.0	-72.30	314.40	-0.45	-72.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCCC1	REAL250004990053	0	39	0.0	-47.28	318.45	0.68	-46.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C=N1	REAL250004990054	0	37	0.0	-46.58	308.23	0.47	-46.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250004990056	0	34	0.0	-47.08	293.62	-0.51	-47.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C=N1	REAL250004990057	0	37	0.0	-45.91	308.65	0.09	-45.82
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990058	1	36	0.0	-46.31	313.28	-0.87	-47.18
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990059	0	41	0.0	-43.11	339.53	0.23	-42.88
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990060	0	41	0.0	-43.68	339.54	0.23	-43.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)C=N1	REAL250004990061	0	39	0.0	-59.87	326.38	0.80	-59.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=N1	REAL250004990062	0	36	0.0	-57.00	299.25	-0.39	-57.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C=N1	REAL250004990063	0	37	0.0	-71.31	308.22	0.65	-70.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=N1	REAL250004990064	0	35	0.0	-68.28	296.13	-1.54	-69.82
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990065	0	41	0.0	-51.31	326.31	-0.81	-52.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)C=N1	REAL250004990066	0	39	0.0	-59.00	319.11	-0.02	-59.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004990067	0	33	0.0	-49.15	290.56	-1.68	-50.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=N1	REAL250004990068	0	35	0.0	-61.50	290.84	-1.76	-63.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250004990069	0	34	0.0	-78.04	298.23	-1.16	-79.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=N1	REAL250004990070	0	36	0.0	-46.40	305.09	-0.70	-47.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])C=N1	REAL250004990071	0	41	0.0	-46.08	325.43	0.14	-45.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C=N1	REAL250004990072	1	36	0.0	-52.45	321.75	-0.96	-53.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)C=N1	REAL250004990073	0	39	0.0	-68.35	318.92	-0.51	-68.86
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC[NH2+]1	REAL250004990074	0	39	0.0	-45.33	317.89	0.92	-44.41
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C1	REAL250004990075	0	36	0.0	-60.38	308.33	-0.01	-60.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C=N1	REAL250004990076	0	33	0.0	-76.82	303.18	-1.81	-78.63
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990078	0	36	0.0	-58.42	307.24	-2.10	-60.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=N1	REAL250004990079	0	36	0.0	-60.53	309.06	-0.89	-61.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C=N1	REAL250004990080	0	37	0.0	-82.08	319.35	-0.44	-82.52
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990081	0	39	0.0	-56.75	319.89	0.50	-56.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=N1	REAL250004990082	0	36	0.0	-70.56	308.47	-0.98	-71.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])C=N1	REAL250004990083	0	37	0.0	-50.04	310.87	-2.96	-53.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=N1	REAL250004990084	0	36	0.0	-39.08	299.06	-0.93	-40.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004990085	0	39	0.0	-68.56	322.63	-0.54	-69.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])C=N1	REAL250004990086	0	39	0.0	-48.39	311.76	-0.48	-48.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004990087	0	39	0.0	-58.67	316.11	-0.72	-59.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004990088	0	39	0.0	-69.11	323.56	-0.45	-69.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)C=N1	REAL250004990089	0	39	0.0	-63.28	323.02	0.53	-62.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004990090	0	33	0.0	-57.97	287.31	-1.54	-59.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])C=N1	REAL250004990091	0	37	0.0	-63.92	309.77	-1.46	-65.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250004990092	0	34	0.0	-44.68	288.93	-0.31	-44.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=N1	REAL250004990093	0	34	0.0	-44.29	290.21	-1.71	-46.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)C=N1	REAL250004990094	0	39	0.0	-53.69	336.03	1.31	-52.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C=N1	REAL250004990095	1	32	0.0	-58.15	293.81	-5.34	-63.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250004990096	0	34	0.0	-42.05	287.74	-0.38	-42.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)C=N1	REAL250004990097	0	39	0.0	-54.67	323.50	0.40	-54.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C=N1	REAL250004990098	0	37	0.0	-70.76	310.32	0.62	-70.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C=N1	REAL250004990099	0	37	0.0	-58.57	302.16	-0.04	-58.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C=N1	REAL250004990100	0	37	0.0	-45.41	308.88	0.64	-44.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004990101	0	33	0.0	-42.29	283.11	-0.77	-43.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=N1	REAL250004990102	0	36	0.0	-65.64	302.02	-0.18	-65.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004990105	0	32	0.0	-66.26	282.45	-2.19	-68.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=N1	REAL250004990106	0	36	0.0	-59.39	301.90	-0.19	-59.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=N1	REAL250004990107	1	35	0.0	-45.74	293.77	-1.60	-47.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=N1	REAL250004990108	1	38	0.0	-44.96	317.62	-0.94	-45.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250004990109	0	35	0.0	-71.34	303.95	-1.40	-72.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990111	1	32	0.0	-45.08	278.97	-2.20	-47.28
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990113	0	41	0.0	-42.94	334.85	1.10	-41.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])C=N1	REAL250004990114	0	41	0.0	-75.46	346.95	0.16	-75.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=N1	REAL250004990116	1	36	0.0	-50.56	302.84	-1.11	-51.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=N1	REAL250004990117	0	38	0.0	-73.24	325.45	-0.62	-73.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)C=N1	REAL250004990119	0	39	0.0	-63.71	319.70	0.55	-63.16
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990120	0	32	0.0	-55.84	282.69	-1.11	-56.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250004990121	0	34	0.0	-43.15	293.16	-0.12	-43.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=N1	REAL250004990122	1	36	0.0	-47.22	303.53	-0.63	-47.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250004990123	0	32	0.0	-44.27	278.11	-2.12	-46.39
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990124	1	38	0.0	-46.02	315.91	-0.83	-46.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004990125	0	33	0.0	-58.02	284.15	-0.98	-59.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=N1	REAL250004990126	0	33	0.0	-66.19	298.37	-5.12	-71.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)C=N1	REAL250004990127	0	38	0.0	-63.23	315.44	-2.30	-65.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=N1	REAL250004990128	0	36	0.0	-42.28	314.50	0.75	-41.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)C=N1	REAL250004990129	0	39	0.0	-61.29	316.12	-0.70	-61.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=N1	REAL250004990130	0	36	0.0	-52.41	314.36	0.46	-51.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=N1	REAL250004990131	0	35	0.0	-40.39	299.99	-0.30	-40.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=N1	REAL250004990132	0	38	0.0	-52.54	321.54	0.28	-52.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004990133	0	33	0.0	-40.23	292.81	-0.09	-40.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=N1	REAL250004990134	0	36	0.0	-40.99	302.00	0.08	-40.91
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990135	0	32	0.0	-42.62	278.02	-1.14	-43.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=N1	REAL250004990136	1	35	0.0	-45.79	295.08	-1.27	-47.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004990137	0	33	0.0	-43.33	284.28	-0.81	-44.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=N1	REAL250004990138	0	36	0.0	-41.02	302.02	0.08	-40.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=N1	REAL250004990139	1	35	0.0	-45.74	293.75	-1.59	-47.33
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990140	1	38	0.0	-45.43	313.07	-0.63	-46.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250004990141	0	34	0.0	-69.82	295.73	-0.16	-69.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=N1	REAL250004990142	0	36	0.0	-40.22	303.54	0.14	-40.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=N1	REAL250004990143	0	34	0.0	-63.11	294.10	-1.37	-64.48
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990144	0	32	0.0	-42.27	282.82	-0.80	-43.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004990145	0	33	0.0	-65.74	287.30	-1.76	-67.50
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990146	1	35	0.0	-45.54	300.46	-1.43	-46.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=N1	REAL250004990147	1	31	0.0	-40.66	285.09	-0.91	-41.57
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990148	1	36	0.0	-47.58	312.64	-3.14	-50.72
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990149	0	32	0.0	-42.68	278.03	-1.15	-43.83
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990150	1	38	0.0	-45.46	321.96	-0.65	-46.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)C=N1	REAL250004990151	0	39	0.0	-66.19	319.69	0.53	-65.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004990152	0	32	0.0	-61.77	278.35	-2.30	-64.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)C=N1	REAL250004990153	0	39	0.0	-55.39	315.75	0.22	-55.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)C=N1	REAL250004990154	0	39	0.0	-45.18	315.71	0.45	-44.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=N1	REAL250004990155	0	36	0.0	-56.59	302.57	-0.45	-57.04
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC[NH2+]C1	REAL250004990156	0	39	0.0	-51.32	317.16	0.81	-50.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004990157	0	32	0.0	-43.70	278.08	-2.11	-45.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004990158	0	32	0.0	-44.30	278.09	-2.11	-46.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)C=N1	REAL250004990159	0	39	0.0	-76.75	322.63	-0.52	-77.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)C=N1	REAL250004990160	0	39	0.0	-59.68	316.10	-0.69	-60.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=N1	REAL250004990161	0	38	0.0	-41.98	310.30	-0.70	-42.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004990163	1	33	0.0	-49.26	284.64	-1.61	-50.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)C=N1	REAL250004990164	1	34	0.0	-40.75	293.16	-2.31	-43.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=N1	REAL250004990165	0	36	0.0	-44.91	302.44	-0.19	-45.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)C=N1	REAL250004990166	0	37	0.0	-41.02	311.05	-1.57	-42.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)C=N1	REAL250004990167	1	34	0.0	-40.84	293.16	-2.31	-43.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250004990169	0	33	0.0	-62.44	294.75	-2.50	-64.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=N1	REAL250004990170	0	38	0.0	-62.93	316.90	-0.98	-63.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=N1	REAL250004990171	0	35	0.0	-64.41	300.42	-1.46	-65.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)C=N1	REAL250004990172	0	39	0.0	-39.75	314.03	0.49	-39.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250004990173	0	35	0.0	-42.41	293.31	-1.51	-43.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C=N1	REAL250004990174	0	33	0.0	-79.19	302.90	-1.81	-81.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C=N1	REAL250004990175	0	37	0.0	-44.46	308.65	0.00	-44.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=N1	REAL250004990176	0	33	0.0	-56.26	289.24	-0.93	-57.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)C=N1	REAL250004990177	0	38	0.0	-59.97	314.99	-2.60	-62.57
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990178	1	32	0.0	-45.39	278.97	-2.20	-47.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=N1	REAL250004990179	0	36	0.0	-42.39	303.84	-0.36	-42.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C=N1	REAL250004990181	0	37	0.0	-59.89	313.98	0.19	-59.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=N1	REAL250004990183	0	38	0.0	-68.99	307.40	-0.97	-69.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C=N1	REAL250004990184	0	37	0.0	-68.07	315.95	0.34	-67.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004990185	0	33	0.0	-55.21	285.70	-1.24	-56.45
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990186	0	33	0.0	-64.32	291.05	-2.70	-67.02
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990187	0	31	0.0	-44.23	288.57	-0.31	-44.54
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990190	1	41	0.0	-46.83	334.67	-0.02	-46.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=N1	REAL250004990191	0	38	0.0	-41.71	322.11	0.63	-41.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC1	REAL250004990192	0	36	0.0	-46.26	300.56	0.07	-46.19
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990193	0	35	0.0	-40.92	299.71	-0.31	-41.23
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990194	0	38	0.0	-40.62	321.21	0.45	-40.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=N1	REAL250004990195	0	36	0.0	-38.91	311.43	0.42	-38.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)C=N1	REAL250004990196	0	37	0.0	-69.50	313.98	-0.85	-70.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)C=N1	REAL250004990197	0	39	0.0	-57.45	318.39	0.42	-57.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=N1	REAL250004990198	0	36	0.0	-64.33	303.46	-0.15	-64.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=N1	REAL250004990199	0	34	0.0	-62.24	294.09	-1.37	-63.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=N1	REAL250004990201	0	36	0.0	-45.09	302.92	-1.00	-46.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)C=N1	REAL250004990202	0	37	0.0	-47.54	308.11	-1.73	-49.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=N1	REAL250004990203	1	36	0.0	-44.65	312.06	-0.69	-45.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)C=N1	REAL250004990204	0	39	0.0	-65.75	325.90	0.57	-65.18
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990206	1	39	0.0	-45.30	334.77	-0.09	-45.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=N1	REAL250004990207	0	34	0.0	-63.10	294.08	-1.37	-64.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)C=N1	REAL250004990208	0	41	0.0	-41.38	326.61	-0.33	-41.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)C=N1	REAL250004990209	0	39	0.0	-51.71	315.26	0.26	-51.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=N1	REAL250004990210	1	36	0.0	-46.21	306.82	-0.86	-47.07
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990211	0	35	0.0	-56.75	300.09	-0.42	-57.17
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990212	0	35	0.0	-41.62	295.27	-0.34	-41.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004990213	0	33	0.0	-65.25	286.69	-1.80	-67.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)C=N1	REAL250004990214	0	39	0.0	-46.35	314.80	0.61	-45.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250004990215	0	35	0.0	-62.84	294.64	-1.69	-64.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)C=N1	REAL250004990217	0	39	0.0	-67.34	312.83	0.56	-66.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)C=N1	REAL250004990218	0	39	0.0	-41.33	323.33	0.61	-40.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)C=N1	REAL250004990219	0	39	0.0	-55.33	313.05	0.35	-54.98
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990220	0	38	0.0	-66.26	325.69	0.48	-65.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)C=N1	REAL250004990221	1	41	0.0	-45.68	339.53	-0.14	-45.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])C=N1	REAL250004990222	0	39	0.0	-64.40	323.39	-0.46	-64.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)C=N1	REAL250004990223	0	41	0.0	-41.96	326.59	-0.31	-42.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=N1	REAL250004990224	1	31	0.0	-41.46	284.88	-0.92	-42.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=N1	REAL250004990225	0	36	0.0	-44.16	298.95	-0.10	-44.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)C=N1	REAL250004990227	1	39	0.0	-49.73	322.67	-0.44	-50.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)C=N1	REAL250004990228	1	37	0.0	-53.02	306.80	-2.60	-55.62
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990229	0	41	0.0	-43.33	331.20	-0.18	-43.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=N1	REAL250004990230	0	34	0.0	-41.44	290.13	-3.55	-44.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)C=N1	REAL250004990231	1	35	0.0	-53.43	293.15	-0.97	-54.40
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990232	0	36	0.0	-42.18	310.99	-2.99	-45.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C=N1	REAL250004990233	0	37	0.0	-43.66	299.00	0.84	-42.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250004990234	1	33	0.0	-48.63	286.52	-1.48	-50.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)C=N1	REAL250004990235	1	39	0.0	-50.45	317.01	-0.50	-50.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)C=N1	REAL250004990236	0	39	0.0	-59.60	318.49	-0.02	-59.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)C=N1	REAL250004990238	0	37	0.0	-60.81	307.45	-1.97	-62.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=N1	REAL250004990239	0	35	0.0	-68.04	299.63	-1.67	-69.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)C=N1	REAL250004990240	0	39	0.0	-58.86	326.35	0.87	-57.99
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990241	0	32	0.0	-42.68	278.03	-1.15	-43.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004990242	0	33	0.0	-47.51	288.75	-0.21	-47.72
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990243	1	38	0.0	-45.87	321.96	-0.65	-46.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)C=N1	REAL250004990245	1	37	0.0	-48.56	312.00	-4.47	-53.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)C=N1	REAL250004990247	0	35	0.0	-44.70	300.40	-2.32	-47.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004990248	0	36	0.0	-67.16	303.65	-1.17	-68.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004990249	0	31	0.0	-64.73	278.14	-1.05	-65.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250004990250	0	34	0.0	-63.54	293.35	-0.14	-63.68
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990251	1	33	0.0	-42.82	293.28	-1.68	-44.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=N1	REAL250004990254	0	36	0.0	-59.40	301.89	-0.20	-59.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)C=N1	REAL250004990255	0	37	0.0	-68.48	319.50	-0.42	-68.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C=N1	REAL250004990256	0	33	0.0	-53.76	299.28	-1.86	-55.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)C=N1	REAL250004990257	0	39	0.0	-46.97	316.56	0.36	-46.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)C=N1	REAL250004990259	0	39	0.0	-43.96	312.16	0.63	-43.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)C=N1	REAL250004990260	0	39	0.0	-59.62	322.72	0.40	-59.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=N1	REAL250004990261	0	33	0.0	-74.17	305.48	-1.61	-75.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=N1	REAL250004990262	0	36	0.0	-42.39	303.85	-0.36	-42.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=N1	REAL250004990263	0	36	0.0	-42.01	308.03	-0.57	-42.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)C=N1	REAL250004990264	0	39	0.0	-47.12	316.70	0.49	-46.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C=N1	REAL250004990265	0	33	0.0	-51.38	297.66	-1.93	-53.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)C=N1	REAL250004990266	0	39	0.0	-40.56	323.31	0.59	-39.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=N1	REAL250004990267	1	38	0.0	-46.26	308.64	-1.00	-47.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)C=N1	REAL250004990268	0	39	0.0	-45.72	315.81	0.41	-45.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=N1	REAL250004990269	0	36	0.0	-67.00	315.71	-2.79	-69.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C=N1	REAL250004990270	0	37	0.0	-43.79	311.91	0.64	-43.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)C=N1	REAL250004990272	0	37	0.0	-67.56	319.31	-0.46	-68.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=N1	REAL250004990273	0	36	0.0	-66.06	311.39	-0.99	-67.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004990274	0	39	0.0	-72.17	330.22	-0.20	-72.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=N1	REAL250004990275	0	36	0.0	-70.21	308.09	-1.06	-71.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=N1	REAL250004990276	0	36	0.0	-51.99	303.27	-1.24	-53.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)C=N1	REAL250004990277	0	39	0.0	-38.48	323.01	0.76	-37.72
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990278	0	38	0.0	-63.29	318.87	-0.64	-63.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=N1	REAL250004990279	0	36	0.0	-63.29	309.34	-0.74	-64.03
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990280	0	35	0.0	-53.56	304.38	-0.26	-53.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004990281	0	39	0.0	-68.56	322.63	-0.54	-69.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)C=N1	REAL250004990283	0	39	0.0	-56.03	321.56	0.27	-55.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)C=N1	REAL250004990284	0	39	0.0	-42.55	324.28	0.26	-42.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)C=N1	REAL250004990285	0	39	0.0	-41.70	324.42	0.34	-41.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)C=N1	REAL250004990286	0	37	0.0	-49.74	312.18	-2.42	-52.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250004990287	1	34	0.0	-48.22	294.90	-1.19	-49.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250004990288	0	32	0.0	-65.92	288.92	-2.15	-68.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)C=N1	REAL250004990289	0	41	0.0	-56.95	331.64	0.18	-56.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)C=N1	REAL250004990290	1	39	0.0	-49.43	316.64	-0.06	-49.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)C=N1	REAL250004990292	0	39	0.0	-64.91	322.57	-0.66	-65.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)C=N1	REAL250004990293	0	39	0.0	-42.20	324.31	0.27	-41.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)C=N1	REAL250004990294	0	37	0.0	-67.53	315.23	-2.79	-70.32
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990295	0	36	0.0	-53.17	317.17	0.30	-52.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)C=N1	REAL250004990296	0	39	0.0	-66.17	319.68	0.52	-65.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)C=N1	REAL250004990297	1	41	0.0	-43.26	328.12	-0.22	-43.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)C=N1	REAL250004990298	0	39	0.0	-68.53	322.63	-0.53	-69.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C=N1	REAL250004990300	1	32	0.0	-83.13	297.37	-2.57	-85.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=N1	REAL250004990301	0	36	0.0	-62.39	305.13	-1.23	-63.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250004990302	0	34	0.0	-67.30	299.53	-1.06	-68.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)C=N1	REAL250004990305	0	41	0.0	-43.66	335.21	-0.04	-43.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)C=N1	REAL250004990306	0	37	0.0	-48.98	308.37	-0.82	-49.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C=N1	REAL250004990307	0	33	0.0	-68.65	301.64	-3.70	-72.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C=N1	REAL250004990307	1	33	0.0	-85.34	301.54	-3.68	-89.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)C=N1	REAL250004990308	0	39	0.0	-38.94	319.99	0.82	-38.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=N1	REAL250004990310	0	38	0.0	-41.98	310.30	-0.70	-42.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=N1	REAL250004990311	0	38	0.0	-42.69	313.19	-0.80	-43.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)C=N1	REAL250004990312	0	39	0.0	-38.89	319.96	0.83	-38.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C=N1	REAL250004990313	0	37	0.0	-46.34	315.38	-0.01	-46.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)C=N1	REAL250004990314	0	41	0.0	-43.06	335.19	-0.03	-43.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)C=N1	REAL250004990315	0	39	0.0	-66.07	319.68	0.54	-65.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C=N1	REAL250004990317	0	37	0.0	-65.53	312.53	0.34	-65.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])C=N1	REAL250004990318	0	37	0.0	-45.49	302.97	-2.77	-48.26
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990319	0	35	0.0	-42.76	296.53	-1.31	-44.07
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990320	0	35	0.0	-43.41	296.56	-1.32	-44.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004990321	0	36	0.0	-59.91	302.74	-1.12	-61.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)C=N1	REAL250004990322	0	35	0.0	-74.72	305.67	-3.37	-78.09
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990325	1	35	0.0	-45.95	300.47	-1.43	-47.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)C=N1	REAL250004990326	0	39	0.0	-54.86	318.05	0.19	-54.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])C=N1	REAL250004990327	0	35	0.0	-69.49	304.80	-1.64	-71.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=N1	REAL250004990328	0	36	0.0	-45.64	304.28	-0.73	-46.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250004990329	0	30	0.0	-63.07	271.29	-2.22	-65.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C=N1	REAL250004990330	0	37	0.0	-58.97	309.96	-0.85	-59.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C=N1	REAL250004990331	0	37	0.0	-71.62	309.19	0.27	-71.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)C=N1	REAL250004990332	0	37	0.0	-69.06	315.64	-2.81	-71.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C=N1	REAL250004990333	0	37	0.0	-68.74	308.19	0.52	-68.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=N1	REAL250004990334	0	36	0.0	-66.70	306.49	-1.24	-67.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C=N1	REAL250004990335	0	37	0.0	-69.09	316.29	-0.33	-69.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)C=N1	REAL250004990336	0	39	0.0	-54.28	319.27	0.15	-54.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)C=N1	REAL250004990337	0	39	0.0	-62.80	324.88	-0.68	-63.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C=N1	REAL250004990338	0	37	0.0	-49.02	309.21	0.18	-48.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C=N1	REAL250004990339	0	37	0.0	-55.70	313.87	0.23	-55.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250004990340	0	34	0.0	-75.30	298.31	-1.05	-76.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250004990341	0	34	0.0	-58.75	293.53	-0.34	-59.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)C=N1	REAL250004990342	1	37	0.0	-40.57	310.47	-1.36	-41.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C=N1	REAL250004990343	0	37	0.0	-41.98	305.73	0.31	-41.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=N1	REAL250004990344	0	36	0.0	-57.54	304.47	-0.28	-57.82
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990345	0	29	0.0	-63.55	279.50	-2.28	-65.83
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CC1	REAL250004990346	0	27	0.0	-45.58	273.97	-2.45	-48.03
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990347	0	29	0.0	-57.07	277.84	-2.41	-59.48
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990348	0	27	0.0	-54.12	270.71	-2.29	-56.41
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CCC[NH2+]1	REAL250004990349	0	27	0.0	-38.71	266.47	-1.51	-40.22
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990350	0	26	0.0	-61.74	265.82	-2.93	-64.67
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990351	1	23	0.0	-43.18	243.88	-3.75	-46.93
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990352	1	29	0.0	-42.07	277.13	-2.34	-44.41
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990353	0	29	0.0	-66.62	287.32	-2.14	-68.76
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990354	1	26	0.0	-41.51	262.33	-2.94	-44.45
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990356	0	23	0.0	-40.19	244.51	-2.40	-42.59
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990358	0	26	0.0	-51.61	266.06	-1.85	-53.46
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990359	0	26	0.0	-41.07	261.47	-2.87	-43.94
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CC[NH2+]C1	REAL250004990360	0	27	0.0	-53.82	267.54	-1.73	-55.55
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990361	0	29	0.0	-36.72	283.36	-1.03	-37.75
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990362	0	27	0.0	-36.64	276.20	-0.83	-37.47
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990363	1	23	0.0	-43.66	243.91	-3.75	-47.41
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990364	0	26	0.0	-39.12	261.39	-1.88	-41.00
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990365	1	29	0.0	-42.22	276.59	-2.07	-44.29
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)[C@@H]1CCC[NH2+]1	REAL250004990366	0	27	0.0	-39.51	267.69	-1.56	-41.07
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990367	1	23	0.0	-43.09	243.53	-3.69	-46.78
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990368	1	29	0.0	-41.70	278.45	-2.01	-43.71
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990369	0	26	0.0	-38.69	266.19	-1.54	-40.23
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)C1	REAL250004990370	0	27	0.0	-62.05	270.68	-2.51	-64.56
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990371	1	29	0.0	-42.58	283.83	-2.18	-44.76
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990372	0	26	0.0	-39.22	261.39	-1.89	-41.11
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990373	0	26	0.0	-57.55	261.71	-3.04	-60.59
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990374	0	26	0.0	-40.22	261.50	-2.86	-43.08
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990375	0	26	0.0	-41.06	261.50	-2.86	-43.92
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CCC1	REAL250004990376	1	27	0.0	-45.40	268.03	-2.37	-47.77
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990377	0	27	0.0	-58.34	278.12	-3.25	-61.59
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990378	0	29	0.0	-59.66	283.79	-2.20	-61.86
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990379	0	29	0.0	-39.18	276.68	-2.25	-41.43
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990380	1	26	0.0	-42.06	262.33	-2.94	-45.00
CC1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)C[NH2+]C1	REAL250004990382	0	27	0.0	-51.01	269.06	-1.99	-53.00
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990383	0	27	0.0	-57.95	276.64	-3.52	-61.47
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990384	0	25	0.0	-40.53	271.94	-1.05	-41.58
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990385	0	29	0.0	-37.18	283.07	-1.05	-38.23
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990386	0	29	0.0	-52.18	283.45	-1.16	-53.34
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990387	0	29	0.0	-38.41	280.24	-1.16	-39.57
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)C1	REAL250004990388	0	27	0.0	-60.95	270.06	-2.55	-63.50
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990389	0	29	0.0	-58.42	278.00	-2.42	-60.84
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl)C1CC1	REAL250004990390	1	27	0.0	-42.57	273.02	-2.06	-44.63
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990391	0	29	0.0	-63.22	282.99	-2.42	-65.64
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990392	0	26	0.0	-39.23	261.39	-1.89	-41.12
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CC1	REAL250004990393	0	27	0.0	-43.45	271.99	-0.96	-44.41
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1=CC[NH2+]C1	REAL250004990394	0	25	0.0	-60.17	261.56	-1.80	-61.97
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990395	1	27	0.0	-39.22	276.65	-2.42	-41.64
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990398	0	29	0.0	-49.28	287.74	-1.00	-50.28
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990404	0	29	0.0	-39.05	279.96	-2.06	-41.11
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990405	0	29	0.0	-39.94	279.95	-2.06	-42.00
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990407	1	29	0.0	-42.58	283.84	-2.18	-44.76
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990408	0	24	0.0	-58.72	254.71	-2.97	-61.69
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)S1	REAL250004990409	1	35	0.0	-44.83	309.53	-1.92	-46.75
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)S1	REAL250004990410	1	35	0.0	-45.08	309.53	-1.92	-47.00
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990411	0	35	0.0	-43.18	309.97	-1.53	-44.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)S1	REAL250004990412	0	33	0.0	-41.48	295.51	-0.96	-42.44
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990413	0	35	0.0	-42.97	309.97	-1.53	-44.50
CC1=NC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)S1	REAL250004990414	0	31	0.0	-46.97	285.48	-1.48	-48.45
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990415	1	33	0.0	-46.51	305.19	-1.85	-48.36
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)S1	REAL250004990416	0	33	0.0	-53.47	294.94	-1.24	-54.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])S1	REAL250004990417	0	32	0.0	-67.79	288.04	-2.52	-70.31
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)S1	REAL250004990418	0	30	0.0	-49.51	282.51	-2.68	-52.19
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])S1	REAL250004990419	0	32	0.0	-61.51	283.32	-2.78	-64.29
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)S1	REAL250004990420	0	31	0.0	-77.57	290.18	-2.15	-79.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)S1	REAL250004990421	0	33	0.0	-46.05	297.15	-1.67	-47.72
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)C1	REAL250004990422	0	33	0.0	-59.48	300.24	-0.98	-60.46
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990423	0	33	0.0	-69.23	300.55	-3.14	-72.37
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)S1	REAL250004990424	0	33	0.0	-61.36	301.05	-1.87	-63.23
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)S1	REAL250004990425	0	33	0.0	-70.47	300.40	-1.97	-72.44
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])S1	REAL250004990426	0	33	0.0	-39.37	291.03	-1.93	-41.30
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])S1	REAL250004990427	0	30	0.0	-57.71	279.27	-2.52	-60.23
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)S1	REAL250004990428	0	31	0.0	-43.72	284.54	-0.99	-44.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])S1	REAL250004990429	0	31	0.0	-44.55	282.14	-2.70	-47.25
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)S1	REAL250004990430	0	31	0.0	-41.41	277.89	-1.19	-42.60
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)S1	REAL250004990431	0	30	0.0	-42.08	275.04	-1.75	-43.83
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)S1	REAL250004990432	0	33	0.0	-64.85	293.95	-1.17	-66.02
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250004990435	0	29	0.0	-65.78	274.37	-3.17	-68.95
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)S1	REAL250004990436	0	33	0.0	-59.22	293.83	-1.18	-60.40
CC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)S1	REAL250004990437	1	32	0.0	-45.63	286.09	-2.57	-48.20
CC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)S1	REAL250004990438	1	35	0.0	-44.87	309.53	-1.92	-46.79
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])S1	REAL250004990439	0	32	0.0	-70.77	295.86	-2.38	-73.15
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990441	1	29	0.0	-45.24	270.88	-3.18	-48.42
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)S1	REAL250004990445	1	33	0.0	-48.97	293.98	-2.05	-51.02
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])S1	REAL250004990446	0	35	0.0	-72.60	317.36	-1.60	-74.20
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990448	0	29	0.0	-55.43	274.61	-2.09	-57.52
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)S1	REAL250004990449	0	31	0.0	-39.54	284.35	-1.05	-40.59
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)S1	REAL250004990450	1	33	0.0	-47.46	295.44	-1.62	-49.08
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])S1	REAL250004990451	0	29	0.0	-43.86	270.02	-3.10	-46.96
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990452	1	35	0.0	-46.32	307.82	-1.80	-48.12
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)S1	REAL250004990453	0	30	0.0	-54.75	275.06	-1.93	-56.68
CC1=NC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])S1	REAL250004990454	0	30	0.0	-65.76	290.28	-6.10	-71.86
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)S1	REAL250004990455	0	33	0.0	-42.10	306.41	-0.22	-42.32
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)S1	REAL250004990456	0	33	0.0	-52.18	306.28	-0.52	-52.70
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)S1	REAL250004990457	0	32	0.0	-40.10	291.91	-1.27	-41.37
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)S1	REAL250004990458	0	35	0.0	-52.26	313.46	-0.70	-52.96
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)S1	REAL250004990459	0	30	0.0	-40.04	284.72	-1.07	-41.11
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)S1	REAL250004990460	0	33	0.0	-40.66	293.94	-0.90	-41.56
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990461	0	29	0.0	-42.60	269.94	-2.12	-44.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)S1	REAL250004990462	1	32	0.0	-45.59	286.09	-2.57	-48.16
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)S1	REAL250004990463	0	30	0.0	-43.06	276.21	-1.80	-44.86
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)S1	REAL250004990464	0	33	0.0	-40.81	293.96	-0.91	-41.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)S1	REAL250004990465	1	32	0.0	-45.47	286.99	-2.24	-47.71
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990466	1	35	0.0	-45.72	305.00	-1.61	-47.33
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)S1	REAL250004990467	0	31	0.0	-69.20	287.70	-1.13	-70.33
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)S1	REAL250004990468	0	33	0.0	-40.39	295.48	-0.85	-41.24
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)S1	REAL250004990469	0	31	0.0	-62.51	286.02	-2.35	-64.86
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990470	0	29	0.0	-42.05	274.74	-1.78	-43.83
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)S1	REAL250004990471	0	30	0.0	-65.50	279.23	-2.75	-68.25
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990472	1	32	0.0	-45.67	292.38	-2.41	-48.08
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)S1	REAL250004990473	1	28	0.0	-41.48	276.82	-1.94	-43.42
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990474	1	33	0.0	-47.65	304.55	-4.12	-51.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990475	0	29	0.0	-42.59	269.93	-2.13	-44.72
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990476	1	35	0.0	-45.68	313.88	-1.63	-47.31
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])S1	REAL250004990477	0	29	0.0	-61.57	270.26	-3.28	-64.85
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)S1	REAL250004990478	0	33	0.0	-59.25	294.49	-1.48	-60.73
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])S1	REAL250004990479	0	29	0.0	-44.12	270.02	-3.10	-47.22
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])S1	REAL250004990480	0	29	0.0	-43.83	270.02	-3.10	-46.93
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)S1	REAL250004990481	0	35	0.0	-41.37	302.21	-1.68	-43.05
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)S1	REAL250004990483	1	30	0.0	-49.78	276.08	-2.64	-52.42
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)S1	REAL250004990484	1	31	0.0	-40.59	285.09	-3.30	-43.89
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)S1	REAL250004990485	0	33	0.0	-44.12	294.38	-1.18	-45.30
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)S1	REAL250004990486	1	31	0.0	-40.60	285.10	-3.30	-43.90
CC1=NC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])S1	REAL250004990487	0	30	0.0	-61.79	286.67	-3.48	-65.27
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])S1	REAL250004990488	0	35	0.0	-62.51	308.47	-2.20	-64.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])S1	REAL250004990489	0	32	0.0	-64.41	292.34	-2.43	-66.84
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])S1	REAL250004990490	0	32	0.0	-41.34	285.29	-2.47	-43.81
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)S1	REAL250004990491	0	30	0.0	-56.91	281.87	-1.91	-58.82
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990492	1	29	0.0	-45.15	270.88	-3.18	-48.33
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)S1	REAL250004990493	0	33	0.0	-41.73	295.77	-1.35	-43.08
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])S1	REAL250004990496	0	35	0.0	-68.63	299.31	-1.95	-70.58
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)S1	REAL250004990497	0	30	0.0	-49.82	278.20	-2.26	-52.08
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990498	0	30	0.0	-61.14	285.29	-3.75	-64.89
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990499	0	28	0.0	-43.85	280.49	-1.29	-45.14
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)S1	REAL250004990500	0	35	0.0	-41.49	314.02	-0.34	-41.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CCC1	REAL250004990501	0	33	0.0	-46.09	292.55	-0.95	-47.04
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990502	0	32	0.0	-40.71	291.62	-1.29	-42.00
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990503	0	35	0.0	-40.43	313.12	-0.53	-40.96
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)S1	REAL250004990504	0	33	0.0	-38.61	301.60	-0.57	-39.18
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)S1	REAL250004990505	0	33	0.0	-64.00	295.38	-1.13	-65.13
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)S1	REAL250004990506	0	31	0.0	-62.05	286.01	-2.35	-64.40
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)S1	REAL250004990508	0	33	0.0	-45.43	294.83	-1.99	-47.42
CC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)S1	REAL250004990509	1	33	0.0	-45.52	302.32	-1.63	-47.15
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)S1	REAL250004990511	0	31	0.0	-62.54	286.03	-2.35	-64.89
CC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)S1	REAL250004990512	1	33	0.0	-46.49	298.75	-1.84	-48.33
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990513	0	32	0.0	-56.43	292.00	-1.40	-57.83
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990514	0	32	0.0	-42.05	288.74	-1.41	-43.46
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)S1	REAL250004990515	0	30	0.0	-64.30	278.61	-2.78	-67.08
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])S1	REAL250004990516	0	32	0.0	-62.60	286.55	-2.65	-65.25
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990518	0	35	0.0	-65.68	317.61	-0.50	-66.18
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)S1	REAL250004990519	1	28	0.0	-39.82	274.92	-1.92	-41.74
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)S1	REAL250004990520	0	33	0.0	-43.36	295.80	-1.20	-44.56
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])S1	REAL250004990522	0	31	0.0	-39.65	282.08	-4.55	-44.20
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990523	0	33	0.0	-41.55	302.91	-3.97	-45.52
CC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)S1	REAL250004990524	1	30	0.0	-45.48	281.57	-2.30	-47.78
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])S1	REAL250004990525	0	32	0.0	-67.59	291.54	-2.65	-70.24
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990526	0	29	0.0	-42.58	269.94	-2.13	-44.71
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CC1	REAL250004990527	0	30	0.0	-47.40	280.67	-1.19	-48.59
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990528	1	35	0.0	-45.43	313.87	-1.63	-47.06
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)S1	REAL250004990531	0	33	0.0	-68.63	296.31	-2.15	-70.78
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)S1	REAL250004990532	0	28	0.0	-64.56	270.09	-2.06	-66.62
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)S1	REAL250004990533	0	31	0.0	-63.31	285.26	-1.12	-64.43
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990534	1	30	0.0	-45.12	284.12	-2.64	-47.76
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)S1	REAL250004990537	0	33	0.0	-57.68	293.98	-1.22	-58.90
CC1=NC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])S1	REAL250004990538	0	30	0.0	-73.58	297.40	-2.59	-76.17
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)S1	REAL250004990539	0	33	0.0	-41.71	295.77	-1.35	-43.06
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)S1	REAL250004990540	0	33	0.0	-42.26	299.95	-1.56	-43.82
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)S1	REAL250004990541	1	35	0.0	-46.52	300.55	-1.99	-48.51
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])S1	REAL250004990542	0	33	0.0	-66.62	307.62	-3.77	-70.39
CC1=NC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])S1	REAL250004990543	0	33	0.0	-65.67	303.30	-1.96	-67.63
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)S1	REAL250004990544	0	33	0.0	-68.81	300.00	-2.04	-70.85
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)S1	REAL250004990545	0	33	0.0	-53.64	294.64	-2.18	-55.82
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990546	0	35	0.0	-63.26	310.79	-1.62	-64.88
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)S1	REAL250004990547	0	33	0.0	-63.19	301.27	-1.72	-64.91
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990548	0	32	0.0	-53.28	296.29	-1.24	-54.52
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)S1	REAL250004990550	1	31	0.0	-48.38	286.71	-2.16	-50.54
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])S1	REAL250004990551	0	29	0.0	-65.72	280.84	-3.13	-68.85
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990552	0	33	0.0	-52.88	309.09	-0.68	-53.56
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])S1	REAL250004990554	0	33	0.0	-56.88	294.06	-1.97	-58.85
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)S1	REAL250004990555	0	31	0.0	-67.72	291.51	-2.05	-69.77
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)S1	REAL250004990559	0	35	0.0	-42.63	305.12	-1.79	-44.42
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)S1	REAL250004990560	0	35	0.0	-42.94	305.12	-1.78	-44.72
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990562	0	32	0.0	-42.94	288.47	-2.30	-45.24
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990563	0	32	0.0	-42.74	288.47	-2.30	-45.04
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])S1	REAL250004990564	0	33	0.0	-51.67	295.96	-2.22	-53.89
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990567	1	32	0.0	-45.41	292.38	-2.41	-47.82
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])S1	REAL250004990568	0	32	0.0	-59.48	296.71	-2.62	-62.10
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)S1	REAL250004990569	0	33	0.0	-46.66	295.86	-1.69	-48.35
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250004990570	0	27	0.0	-63.17	263.23	-3.21	-66.38
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)S1	REAL250004990571	0	33	0.0	-65.72	298.44	-2.23	-67.95
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)S1	REAL250004990572	0	31	0.0	-75.04	290.24	-2.02	-77.06
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)S1	REAL250004990573	0	31	0.0	-58.42	285.46	-1.33	-59.75
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)S1	REAL250004990574	0	33	0.0	-56.64	296.40	-1.27	-57.91
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004990575	0	45	0.0	-54.42	355.51	1.82	-52.60
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004990576	1	39	0.0	-43.84	320.24	0.58	-43.26
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004990577	1	39	0.0	-43.84	320.24	0.58	-43.26
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC	REAL250004990578	0	39	0.0	-41.53	320.67	0.92	-40.61
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004990579	0	37	0.0	-39.54	305.94	1.57	-37.97
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC	REAL250004990580	0	39	0.0	-41.57	320.68	0.92	-40.65
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004990581	0	41	0.0	-73.32	326.66	1.62	-71.70
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004990582	0	40	0.0	-37.70	322.62	2.30	-35.40
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004990583	0	38	0.0	-72.31	317.00	1.02	-71.29
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004990584	0	40	0.0	-48.83	319.59	2.15	-46.68
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004990585	0	38	0.0	-48.59	310.78	1.81	-46.78
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004990587	0	35	0.0	-49.15	296.25	1.02	-48.13
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004990588	0	38	0.0	-47.37	311.25	1.61	-45.76
C=CCCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004990589	0	41	0.0	-65.94	328.19	2.55	-63.39
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC=C	REAL250004990590	1	37	0.0	-45.37	315.90	0.65	-44.72
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC	REAL250004990591	0	42	0.0	-41.61	342.18	1.70	-39.91
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004990592	0	34	0.0	-82.09	314.20	0.70	-81.39
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC	REAL250004990593	0	42	0.0	-41.61	342.17	1.70	-39.91
C=CCCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004990594	0	41	0.0	-63.05	339.99	2.14	-60.91
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004990595	0	40	0.0	-59.60	329.00	2.31	-57.29
C=CCCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004990596	0	38	0.0	-39.86	322.23	2.05	-37.81
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004990597	0	37	0.0	-56.12	301.89	1.09	-55.03
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004990598	0	38	0.0	-73.20	310.88	2.16	-71.04
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004990599	0	42	0.0	-66.16	329.13	0.77	-65.39
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004990600	0	43	0.0	-43.15	327.71	1.26	-41.89
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004990601	0	40	0.0	-59.72	322.87	1.45	-58.27
C=CCCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004990603	0	41	0.0	-52.28	337.09	0.59	-51.69
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004990604	1	40	0.0	-56.00	345.41	1.39	-54.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004990605	0	35	0.0	-79.47	300.89	0.37	-79.10
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004990607	0	37	0.0	-45.30	307.74	0.80	-44.50
C=CCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004990608	0	42	0.0	-42.97	328.54	1.44	-41.53
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004990609	0	45	0.0	-63.26	339.82	1.53	-61.73
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004990610	1	37	0.0	-50.90	323.94	0.60	-50.30
C=CCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004990611	0	40	0.0	-67.60	321.57	0.93	-66.67
C=CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004990612	0	41	0.0	-50.67	331.59	2.57	-48.10
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004990613	0	40	0.0	-46.25	320.26	2.62	-43.63
C=CCCCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004990614	0	37	0.0	-59.61	310.95	1.52	-58.09
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004990615	0	34	0.0	-77.37	305.83	-0.28	-77.65
C=CCCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004990617	0	40	0.0	-75.43	351.27	1.49	-73.94
C=CCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004990618	0	37	0.0	-56.76	309.86	-0.76	-57.52
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004990619	0	37	0.0	-58.64	311.85	0.52	-58.12
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004990620	0	38	0.0	-83.54	321.99	1.08	-82.46
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004990621	1	41	0.0	-53.06	332.35	1.62	-51.44
C=CCCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004990622	0	39	0.0	-81.73	333.44	2.74	-78.99
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004990623	0	45	0.0	-46.57	345.52	1.70	-44.87
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004990624	0	40	0.0	-56.33	325.88	1.99	-54.34
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004990625	0	37	0.0	-70.62	311.12	0.52	-70.10
C=CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004990626	0	37	0.0	-52.17	310.17	1.21	-50.96
C=CCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004990627	0	38	0.0	-51.26	313.51	-1.47	-52.73
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004990629	0	37	0.0	-39.63	301.70	0.55	-39.08
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004990630	0	40	0.0	-67.79	325.27	0.97	-66.82
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004990631	0	40	0.0	-45.96	314.39	0.95	-45.01
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004990632	0	40	0.0	-56.92	318.74	0.75	-56.17
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004990633	0	43	0.0	-44.87	331.96	1.30	-43.57
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004990634	0	40	0.0	-68.90	326.13	1.04	-67.86
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004990635	0	40	0.0	-63.38	325.65	2.03	-61.35
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004990637	0	39	0.0	-59.05	316.15	2.08	-56.97
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004990638	0	41	0.0	-37.31	337.75	2.90	-34.41
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004990639	0	41	0.0	-42.33	329.13	2.16	-40.17
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004990640	0	41	0.0	-48.13	337.85	0.39	-47.74
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004990641	0	38	0.0	-64.30	312.51	-0.09	-64.39
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004990642	0	35	0.0	-43.96	291.73	1.14	-42.82
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004990643	0	41	0.0	-71.63	339.49	2.68	-68.95
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004990644	0	39	0.0	-56.28	319.96	-0.17	-56.45
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004990645	0	41	0.0	-57.69	323.22	0.06	-57.63
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004990646	0	35	0.0	-47.47	292.88	-0.35	-47.82
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004990648	0	37	0.0	-80.37	323.41	0.37	-80.00
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004990649	0	37	0.0	-46.12	317.67	-0.20	-46.32
C=CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004990650	0	40	0.0	-52.92	338.67	2.81	-50.11
C=CCCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004990651	0	41	0.0	-58.75	336.67	2.58	-56.17
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004990652	1	33	0.0	-55.79	296.43	-3.84	-59.63
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004990653	0	34	0.0	-58.27	301.45	0.03	-58.24
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004990654	0	41	0.0	-57.38	326.40	2.26	-55.12
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C=CC	REAL250004990655	0	41	0.0	-53.93	340.40	2.55	-51.38
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004990656	0	43	0.0	-68.06	332.34	1.48	-66.58
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004990657	0	35	0.0	-44.30	290.31	1.05	-43.25
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004990658	0	40	0.0	-53.29	326.15	1.87	-51.42
C=CCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004990659	0	38	0.0	-35.24	301.77	2.55	-32.69
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004990660	0	38	0.0	-58.83	305.17	1.38	-57.45
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004990661	0	38	0.0	-47.90	311.54	2.12	-45.78
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004990662	0	37	0.0	-65.57	304.67	1.33	-64.24
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004990665	0	37	0.0	-86.68	322.58	1.63	-85.05
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004990666	0	37	0.0	-61.08	304.53	1.29	-59.79
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004990668	1	39	0.0	-43.83	320.24	0.58	-43.25
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004990671	0	42	0.0	-43.65	333.77	2.43	-41.22
C=CCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004990673	0	42	0.0	-75.47	349.57	1.68	-73.79
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004990675	1	37	0.0	-52.12	305.48	0.39	-51.73
C=CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004990676	0	40	0.0	-40.33	337.34	2.41	-37.92
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004990677	0	37	0.0	-76.52	322.59	1.62	-74.90
C=CCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004990678	0	39	0.0	-73.14	328.07	0.90	-72.24
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004990683	0	40	0.0	-63.23	322.32	2.02	-61.21
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004990684	0	35	0.0	-42.16	295.81	1.38	-40.78
C=CCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004990686	1	37	0.0	-49.74	306.15	0.88	-48.86
C=CCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250004990687	1	39	0.0	-48.35	318.27	0.65	-47.70
C=CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004990688	0	41	0.0	-65.47	331.49	2.65	-62.82
C=CCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004990689	0	34	0.0	-65.57	300.99	-3.61	-69.18
C=CCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004990690	0	39	0.0	-62.86	318.07	-0.82	-63.68
C=CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004990691	0	37	0.0	-41.26	317.12	2.26	-39.00
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004990692	0	40	0.0	-59.52	318.76	0.79	-58.73
C=CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004990693	0	37	0.0	-51.78	316.98	1.97	-49.81
C=CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004990695	0	39	0.0	-51.92	324.17	1.79	-50.13
C=CCCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004990696	0	41	0.0	-51.83	323.55	0.10	-51.73
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004990697	0	37	0.0	-39.89	304.64	1.60	-38.29
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004990698	1	37	0.0	-47.58	326.32	0.55	-47.03
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004990700	0	37	0.0	-39.89	304.64	1.59	-38.30
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004990701	1	37	0.0	-47.58	326.32	0.55	-47.03
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004990702	1	39	0.0	-44.45	315.71	0.90	-43.55
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004990703	0	35	0.0	-70.44	298.56	1.37	-69.07
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004990704	0	37	0.0	-39.02	306.19	1.63	-37.39
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004990705	0	43	0.0	-68.16	344.59	2.73	-65.43
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004990706	0	35	0.0	-64.14	296.73	0.02	-64.12
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004990708	0	43	0.0	-70.78	344.75	2.76	-68.02
C=CCCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004990709	0	41	0.0	-70.07	338.88	1.67	-68.40
C=CCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004990710	1	32	0.0	-40.65	287.53	0.57	-40.08
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004990711	1	37	0.0	-46.69	315.26	-1.62	-48.31
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC	REAL250004990712	1	39	0.0	-44.53	324.59	0.86	-43.67
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004990714	0	40	0.0	-49.95	322.26	2.00	-47.95
C=CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004990715	0	40	0.0	-59.54	338.61	2.04	-57.50
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004990716	0	40	0.0	-53.92	318.38	1.68	-52.24
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004990717	0	40	0.0	-43.61	318.36	1.93	-41.68
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004990718	0	37	0.0	-55.52	305.20	1.05	-54.47
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004990719	0	40	0.0	-50.29	319.79	2.32	-47.97
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004990721	0	40	0.0	-77.01	325.27	0.98	-76.03
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004990722	0	40	0.0	-59.39	318.75	0.79	-58.60
C=CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004990723	0	39	0.0	-41.32	315.83	0.67	-40.65
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004990726	0	37	0.0	-47.11	304.67	1.50	-45.61
C=CCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004990727	0	38	0.0	-39.96	313.70	-0.10	-40.06
C=CCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004990730	0	34	0.0	-61.99	297.38	-1.12	-63.11
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004990731	1	33	0.0	-80.72	308.83	-1.49	-82.21
C=CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004990732	0	39	0.0	-62.77	319.53	0.53	-62.24
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004990735	0	40	0.0	-43.12	343.91	1.39	-41.73
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC[NH2+]1	REAL250004990736	0	41	0.0	-44.87	334.50	3.10	-41.77
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004990738	0	40	0.0	-38.63	316.57	2.00	-36.63
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004990740	0	34	0.0	-80.09	305.52	-0.28	-80.37
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004990741	0	38	0.0	-44.86	309.71	1.62	-43.24
C=CCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004990742	0	34	0.0	-56.49	292.59	0.58	-55.91
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004990743	0	39	0.0	-61.04	317.63	-1.12	-62.16
C=CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004990744	0	41	0.0	-42.17	341.52	1.05	-41.12
C=CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004990745	0	37	0.0	-40.33	306.48	1.11	-39.22
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004990750	0	38	0.0	-59.07	316.61	1.69	-57.38
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004990752	0	39	0.0	-68.36	310.02	0.45	-67.91
C=CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004990753	0	38	0.0	-59.13	318.63	1.89	-57.24
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004990754	0	34	0.0	-62.91	296.00	-1.37	-64.28
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004990755	0	37	0.0	-71.20	313.74	1.40	-69.80
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004990756	0	41	0.0	-46.69	338.62	2.97	-43.72
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004990757	0	35	0.0	-69.34	312.92	-1.17	-70.51
C=CCCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004990761	0	45	0.0	-39.15	351.95	3.00	-36.15
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004990762	0	41	0.0	-61.17	336.45	0.28	-60.89
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004990763	1	42	0.0	-43.80	338.47	1.24	-42.56
C=CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004990764	0	39	0.0	-40.65	324.73	2.14	-38.51
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004990766	0	37	0.0	-48.64	303.20	1.58	-47.06
C=CCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC	REAL250004990767	0	39	0.0	-39.60	323.83	1.98	-37.62
C=CCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004990768	0	37	0.0	-37.95	312.31	1.93	-36.02
C=CCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004990770	0	38	0.0	-69.09	316.61	0.59	-68.50
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004990771	0	40	0.0	-56.82	321.02	1.89	-54.93
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004990772	0	36	0.0	-84.66	322.14	-1.98	-86.64
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004990773	0	37	0.0	-64.07	306.09	1.33	-62.74
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004990774	0	35	0.0	-64.13	296.72	0.02	-64.11
C=CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004990776	0	37	0.0	-43.14	304.32	0.41	-42.73
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004990777	0	38	0.0	-45.00	310.73	-0.22	-45.22
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004990779	1	37	0.0	-44.27	313.03	0.87	-43.40
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004990780	0	40	0.0	-65.40	328.52	2.10	-63.30
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004990781	0	38	0.0	-81.42	325.67	2.90	-78.52
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC=C	REAL250004990783	1	40	0.0	-45.10	337.40	1.43	-43.67
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004990784	0	35	0.0	-64.11	296.73	0.02	-64.09
C=CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004990785	0	42	0.0	-39.91	329.24	1.16	-38.75
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004990786	0	40	0.0	-55.20	318.30	1.78	-53.42
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004990787	1	37	0.0	-45.20	309.49	0.66	-44.54
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004990790	0	40	0.0	-48.69	317.42	2.10	-46.59
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004990792	0	37	0.0	-43.01	314.09	1.66	-41.35
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004990793	0	40	0.0	-69.75	315.97	1.78	-67.97
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004990794	0	40	0.0	-40.54	325.97	2.12	-38.42
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004990795	0	40	0.0	-54.59	315.67	1.86	-52.73
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004990796	0	36	0.0	-68.34	317.92	-0.21	-68.55
C=CCCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004990797	0	39	0.0	-66.00	328.31	1.99	-64.01
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004990798	0	40	0.0	-85.50	340.26	2.35	-83.15
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004990802	1	42	0.0	-44.73	342.15	1.38	-43.35
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004990803	0	40	0.0	-55.77	321.36	0.82	-54.95
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004990804	0	41	0.0	-61.01	320.96	2.14	-58.87
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004990805	0	42	0.0	-39.91	329.24	1.15	-38.76
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004990806	0	43	0.0	-38.86	346.30	2.65	-36.21
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004990807	1	32	0.0	-39.54	287.74	0.60	-38.94
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004990808	0	37	0.0	-43.52	301.58	1.38	-42.14
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004990810	1	40	0.0	-52.13	325.34	1.06	-51.07
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004990811	1	43	0.0	-50.79	334.02	1.72	-49.07
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004990813	1	38	0.0	-45.16	316.31	-1.28	-46.44
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004990814	0	42	0.0	-41.28	333.85	1.30	-39.98
C=CCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004990815	0	43	0.0	-57.91	344.82	3.01	-54.90
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004990816	0	40	0.0	-89.19	344.10	2.41	-86.78
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004990817	1	39	0.0	-54.35	337.05	0.13	-54.22
C=CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004990819	0	43	0.0	-63.53	344.45	1.84	-61.69
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004990821	0	35	0.0	-39.77	292.84	-2.08	-41.85
C=CCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004990822	1	36	0.0	-43.17	292.79	-0.06	-43.23
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004990823	0	37	0.0	-40.36	313.63	-1.52	-41.88
C=CCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004990824	0	38	0.0	-59.01	313.41	2.07	-56.94
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004990825	0	39	0.0	-43.50	332.33	0.20	-43.30
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004990826	1	40	0.0	-52.94	319.66	0.99	-51.95
C=CCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004990828	0	40	0.0	-59.21	321.05	1.50	-57.71
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004990829	0	36	0.0	-43.38	313.41	-1.76	-45.14
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004990830	0	43	0.0	-61.27	329.67	2.05	-59.22
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004990831	0	36	0.0	-75.70	317.61	-0.19	-75.89
C=CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004990833	0	41	0.0	-55.20	331.29	-0.22	-55.42
C=CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004990834	0	43	0.0	-57.92	344.82	3.01	-54.91
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004990835	1	43	0.0	-51.95	343.21	1.48	-50.47
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004990836	0	39	0.0	-74.16	328.97	-0.92	-75.08
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004990837	1	38	0.0	-55.79	320.72	-1.18	-56.97
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004990838	0	43	0.0	-58.30	332.45	1.44	-56.86
C=CCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004990839	0	43	0.0	-53.22	342.63	1.95	-51.27
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004990840	0	37	0.0	-62.82	317.39	1.37	-61.45
C=CCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004990841	0	38	0.0	-75.44	317.36	-0.31	-75.75
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004990842	0	38	0.0	-74.39	322.95	1.88	-72.51
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004990844	0	41	0.0	-59.83	329.98	2.16	-57.67
C=CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004990845	0	40	0.0	-59.26	329.11	2.24	-57.02
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCCC	REAL250004990846	1	39	0.0	-44.55	324.59	0.86	-43.69
C=CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004990849	0	41	0.0	-69.03	333.68	-0.82	-69.85
C=CCCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004990850	0	43	0.0	-57.09	343.64	2.50	-54.59
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004990851	0	41	0.0	-52.69	336.59	0.57	-52.12
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004990852	1	38	0.0	-50.88	314.60	-2.98	-53.86
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004990853	0	43	0.0	-38.58	338.95	2.69	-35.89
C=CCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004990855	0	36	0.0	-46.46	303.07	-0.84	-47.30
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004990856	0	37	0.0	-66.65	306.32	0.32	-66.33
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004990858	0	35	0.0	-65.64	295.98	1.36	-64.28
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004990860	0	38	0.0	-65.59	321.93	-0.08	-65.67
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004990861	0	41	0.0	-81.22	327.23	1.30	-79.92
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004990863	0	37	0.0	-57.31	304.68	1.29	-56.02
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004990864	0	34	0.0	-45.45	307.56	0.58	-44.87
C=CCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004990865	0	38	0.0	-69.04	322.13	0.95	-68.09
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004990866	0	41	0.0	-60.27	334.98	2.54	-57.73
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004990867	0	41	0.0	-43.47	320.89	2.26	-41.21
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004990868	0	41	0.0	-58.47	329.35	1.10	-57.37
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004990869	0	34	0.0	-51.84	301.92	-0.39	-52.23
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004990870	0	41	0.0	-39.82	328.83	2.55	-37.27
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004990871	0	40	0.0	-61.38	325.38	1.91	-59.47
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004990872	0	43	0.0	-71.74	336.47	1.84	-69.90
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004990873	0	41	0.0	-38.29	337.96	2.85	-35.44
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004990875	1	37	0.0	-50.85	317.07	0.87	-49.98
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004990876	1	38	0.0	-49.07	320.34	-1.22	-50.29
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004990877	1	41	0.0	-46.40	334.11	-0.47	-46.87
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004990878	0	40	0.0	-42.45	314.81	2.04	-40.41
C=CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004990879	0	38	0.0	-39.23	319.70	0.86	-38.37
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004990880	0	40	0.0	-61.40	325.38	1.91	-59.49
C=CCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004990881	0	34	0.0	-74.22	308.10	-0.09	-74.31
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004990882	0	37	0.0	-40.32	306.48	1.11	-39.21
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004990883	0	37	0.0	-40.37	306.97	1.09	-39.28
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004990884	0	37	0.0	-39.99	312.13	1.63	-38.36
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)C[NH2+]C1	REAL250004990885	0	38	0.0	-59.19	319.31	1.26	-57.93
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004990886	0	43	0.0	-60.24	340.25	2.29	-57.95
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004990887	0	40	0.0	-42.17	319.48	2.13	-40.04
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004990888	0	34	0.0	-49.15	300.30	-0.45	-49.60
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004990889	0	40	0.0	-39.50	325.96	2.10	-37.40
C=CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004990890	0	36	0.0	-52.01	317.80	-0.49	-52.50
C=CCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004990891	1	39	0.0	-48.56	311.29	0.50	-48.06
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004990892	0	41	0.0	-40.85	333.65	2.47	-38.38
C=CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004990893	0	37	0.0	-52.92	310.44	1.39	-51.53
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004990894	0	40	0.0	-44.79	318.43	1.87	-42.92
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004990895	1	37	0.0	-49.78	318.76	0.67	-49.11
C=CCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004990896	0	37	0.0	-67.05	318.33	-1.28	-68.33
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004990897	0	38	0.0	-43.01	314.55	2.16	-40.85
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004990898	0	42	0.0	-71.16	348.02	3.19	-67.97
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004990899	0	43	0.0	-81.24	343.55	1.74	-79.50
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004990900	1	43	0.0	-49.28	319.82	1.74	-47.54
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004990901	0	41	0.0	-45.17	321.33	2.41	-42.76
C=CCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004990903	0	38	0.0	-68.47	322.06	0.99	-67.48
C=CCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004990904	0	37	0.0	-66.94	314.01	0.54	-66.40
C=CCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1C[C@H]([NH3+])C1	REAL250004990905	0	40	0.0	-72.35	332.87	1.30	-71.05
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC=C)CC[NH2+]CC1	REAL250004990906	0	42	0.0	-55.66	340.08	3.23	-52.43
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004990907	0	37	0.0	-69.33	310.72	0.45	-68.88
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004990908	0	37	0.0	-53.35	305.90	0.27	-53.08
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004990909	1	36	0.0	-38.49	314.74	-0.54	-39.03
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004990910	0	41	0.0	-61.30	342.80	1.72	-59.58
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004990911	0	40	0.0	-37.54	325.65	2.29	-35.25
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004990912	0	41	0.0	-43.81	321.50	1.96	-41.85
C=CCCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004990913	0	41	0.0	-70.22	325.30	3.01	-67.21
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004990915	0	41	0.0	-56.77	335.06	2.38	-54.39
C=CCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004990916	0	39	0.0	-63.44	321.49	0.87	-62.57
C=CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004990917	0	37	0.0	-63.76	311.98	0.77	-62.99
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004990918	1	41	0.0	-50.52	328.21	1.53	-48.99
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004990919	0	40	0.0	-77.00	344.97	2.21	-74.79
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004990920	0	40	0.0	-67.79	325.27	0.97	-66.82
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004990922	0	40	0.0	-65.13	325.11	1.78	-63.35
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004990923	0	40	0.0	-40.71	327.06	1.82	-38.89
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004990924	0	40	0.0	-40.61	327.06	1.84	-38.77
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004990925	0	38	0.0	-49.61	314.81	-0.90	-50.51
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004990926	1	35	0.0	-50.45	297.53	0.32	-50.13
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004990927	0	37	0.0	-69.69	318.80	1.08	-68.61
C=CCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004990928	0	33	0.0	-66.30	291.55	-0.63	-66.93
C=CCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004990929	0	42	0.0	-68.57	333.41	1.46	-67.11
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004990930	0	43	0.0	-57.63	336.82	2.59	-55.04
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004990931	1	40	0.0	-45.64	324.56	1.39	-44.25
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004990932	1	43	0.0	-45.42	349.76	1.74	-43.68
C=CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004990934	0	40	0.0	-48.25	323.17	1.76	-46.49
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004990936	0	41	0.0	-43.53	328.46	2.62	-40.91
C=CCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004990937	0	40	0.0	-66.15	325.58	0.83	-65.32
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004990938	0	42	0.0	-70.56	332.32	3.01	-67.55
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004990939	1	43	0.0	-46.57	357.39	0.10	-46.47
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004990940	1	40	0.0	-46.70	337.12	-0.65	-47.35
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004990941	0	40	0.0	-41.55	326.94	1.78	-39.77
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004990942	0	38	0.0	-68.49	318.93	-1.27	-69.76
C=CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC=C	REAL250004990943	0	37	0.0	-52.41	319.80	1.81	-50.60
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004990944	0	40	0.0	-65.75	322.32	2.00	-63.75
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004990945	1	42	0.0	-42.25	330.95	1.34	-40.91
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004990947	0	37	0.0	-43.01	316.57	1.64	-41.37
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004990948	0	40	0.0	-67.77	325.27	0.97	-66.80
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004990949	0	41	0.0	-76.14	335.89	-0.73	-76.87
C=CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004990951	0	40	0.0	-62.26	326.44	2.05	-60.21
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004990952	0	43	0.0	-76.89	335.42	1.44	-75.45
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004990954	0	36	0.0	-82.35	318.51	-0.28	-82.63
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004990955	1	33	0.0	-82.46	300.01	-1.04	-83.50
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004990956	0	37	0.0	-60.26	307.43	0.25	-60.01
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004990957	0	43	0.0	-54.39	341.11	1.85	-52.54
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004990958	0	41	0.0	-60.47	327.67	2.68	-57.79
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004990959	0	41	0.0	-70.57	331.26	0.45	-70.12
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004990960	0	41	0.0	-42.62	317.51	1.63	-40.99
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004990961	0	41	0.0	-42.64	332.14	3.31	-39.33
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004990963	0	35	0.0	-67.61	302.19	0.46	-67.15
C=CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004990964	1	38	0.0	-54.57	320.46	1.24	-53.33
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004990966	0	41	0.0	-63.81	337.01	0.30	-63.51
C=CCCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004990967	0	41	0.0	-71.95	338.06	-0.56	-72.51
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004990968	0	42	0.0	-42.91	337.66	1.28	-41.63
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004990969	0	38	0.0	-48.04	310.98	0.53	-47.51
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004990970	0	34	0.0	-68.91	304.26	-2.15	-71.06
C=CCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004990970	1	34	0.0	-85.08	304.17	-2.15	-87.23
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004990971	0	40	0.0	-37.70	322.62	2.30	-35.40
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004990972	0	41	0.0	-68.24	328.46	2.19	-66.05
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004990974	0	39	0.0	-41.33	315.83	0.66	-40.67
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004990975	0	39	0.0	-41.32	315.83	0.67	-40.65
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004990976	0	40	0.0	-37.63	322.60	2.30	-35.33
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004990977	0	38	0.0	-47.91	318.20	1.53	-46.38
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004990979	0	42	0.0	-42.91	337.71	1.28	-41.63
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004990980	0	40	0.0	-49.97	322.27	2.00	-47.97
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004990982	0	38	0.0	-66.54	315.48	1.83	-64.71
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004990983	0	41	0.0	-56.29	335.53	2.17	-54.12
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004990984	0	43	0.0	-42.62	330.49	3.14	-39.48
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004990985	0	41	0.0	-44.51	332.64	2.93	-41.58
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004990986	0	38	0.0	-44.07	305.60	-1.35	-45.42
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004990987	0	37	0.0	-50.44	306.83	0.28	-50.16
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004990988	0	43	0.0	-67.46	337.15	2.07	-65.39
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004990989	1	41	0.0	-46.10	331.51	2.05	-44.05
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004990990	1	38	0.0	-43.50	311.66	2.01	-41.49
C=CCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004990991	0	36	0.0	-73.86	308.15	-1.85	-75.71
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004990994	0	41	0.0	-63.91	327.37	2.21	-61.70
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004990995	1	33	0.0	-78.11	309.28	-1.26	-79.37
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004990996	0	37	0.0	-69.18	322.06	-0.30	-69.48
C=CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004990997	0	45	0.0	-53.73	348.93	2.15	-51.58
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004991000	0	40	0.0	-54.03	320.70	1.63	-52.40
C=CCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004991001	0	36	0.0	-67.55	303.18	-0.06	-67.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004991002	0	36	0.0	-85.75	321.52	-0.28	-86.03
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004991003	0	37	0.0	-48.43	306.90	0.77	-47.66
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004991004	0	39	0.0	-41.95	332.25	0.60	-41.35
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004991005	0	38	0.0	-57.41	312.65	0.62	-56.79
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004991006	0	38	0.0	-70.97	311.86	1.70	-69.27
C=CCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004991007	0	38	0.0	-68.73	318.01	-1.28	-70.01
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004991008	0	41	0.0	-59.13	330.77	-0.68	-59.81
C=CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004991009	0	41	0.0	-59.94	326.46	1.59	-58.35
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004991010	0	38	0.0	-69.08	310.80	2.03	-67.05
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004991011	0	41	0.0	-55.78	330.21	2.21	-53.57
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004991012	0	37	0.0	-67.11	308.51	0.24	-66.87
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004991013	0	38	0.0	-68.55	318.92	1.15	-67.40
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004991014	0	39	0.0	-45.32	316.39	-0.30	-45.62
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004991015	0	41	0.0	-64.67	331.74	1.32	-63.35
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004991016	1	35	0.0	-70.08	308.53	0.93	-69.15
C=CCCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004991017	0	41	0.0	-67.43	333.93	1.60	-65.83
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004991018	0	40	0.0	-53.97	321.89	1.66	-52.31
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004991019	0	41	0.0	-59.81	333.17	1.23	-58.58
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004991020	0	40	0.0	-66.01	326.69	0.88	-65.13
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004991021	0	38	0.0	-54.95	311.92	1.65	-53.30
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004991022	0	41	0.0	-70.73	321.39	2.42	-68.31
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004991023	0	38	0.0	-55.36	316.52	1.72	-53.64
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004991024	0	43	0.0	-62.40	341.31	2.19	-60.21
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004991025	0	37	0.0	-77.77	315.43	0.49	-77.28
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004991026	0	37	0.0	-68.91	316.70	0.53	-68.38
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004991027	0	35	0.0	-76.08	300.94	0.49	-75.59
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004991028	0	41	0.0	-51.81	326.68	1.42	-50.39
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004991029	1	41	0.0	-46.34	330.62	-0.28	-46.62
C=CCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004991030	0	35	0.0	-57.83	296.15	1.17	-56.66
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004991032	1	38	0.0	-39.36	313.10	0.16	-39.20
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004991033	0	38	0.0	-40.94	308.49	1.81	-39.13
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004991034	0	41	0.0	-43.10	337.81	0.51	-42.59
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004991035	0	41	0.0	-41.19	341.74	0.66	-40.53
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004991036	1	41	0.0	-48.56	329.32	2.17	-46.39
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004991037	0	37	0.0	-81.18	327.14	-0.47	-81.65
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004991038	0	37	0.0	-57.89	307.13	1.25	-56.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C(C)=C1C	REAL250004991039	1	37	0.0	-47.55	304.82	-1.04	-48.59
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1C	REAL250004991041	0	37	0.0	-44.71	305.83	0.24	-44.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)=C1C	REAL250004991043	1	37	0.0	-47.49	304.53	-1.13	-48.62
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)=C1C	REAL250004991044	1	37	0.0	-47.90	305.23	-1.11	-49.01
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C)=C1C	REAL250004991045	0	38	0.0	-64.54	316.02	-0.33	-64.87
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004991046	1	31	0.0	-48.40	286.12	-1.88	-50.28
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL250004991048	0	31	0.0	-45.56	287.13	-0.59	-46.15
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004991049	1	31	0.0	-48.38	286.13	-1.88	-50.26
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004991050	1	31	0.0	-48.63	286.51	-1.95	-50.58
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991051	0	41	0.0	-54.97	327.79	0.61	-54.36
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991052	1	35	0.0	-44.97	292.52	-0.63	-45.60
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991053	1	35	0.0	-44.98	292.52	-0.63	-45.61
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCF)C1CCOCC1	REAL250004991054	0	40	0.0	-42.29	318.12	-0.96	-43.25
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991055	0	35	0.0	-42.46	292.95	-0.28	-42.74
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCF)C1CCCCC1	REAL250004991056	0	42	0.0	-42.70	329.74	1.35	-41.35
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991057	0	33	0.0	-40.36	278.22	0.36	-40.00
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991058	0	35	0.0	-42.46	292.96	-0.28	-42.74
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)CCCF)CC12	REAL250004991059	0	37	0.0	-73.81	298.94	0.41	-73.40
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991060	0	36	0.0	-38.64	294.90	1.10	-37.54
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCF)[C@H]2C[C@H]21	REAL250004991061	0	34	0.0	-73.35	289.28	-0.18	-73.53
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC2CCC1CC2	REAL250004991062	1	40	0.0	-52.94	309.94	0.70	-52.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004991063	0	36	0.0	-50.34	291.87	0.95	-49.39
O=C([N-]S(=O)(=O)CCCF)C12CCC1CC[NH2+]2	REAL250004991065	0	34	0.0	-50.10	283.06	0.61	-49.49
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]C1	REAL250004991067	0	40	0.0	-46.95	321.27	0.30	-46.65
O=C([N-]S(=O)(=O)CCCF)C12CC(C1)C[NH2+]2	REAL250004991068	0	31	0.0	-50.60	268.53	-0.19	-50.79
O=C([N-]S(=O)(=O)CCCF)C12CCC(C[NH2+]1)C2	REAL250004991069	0	34	0.0	-48.84	283.53	0.41	-48.43
O=C([N-]S(=O)(=O)CCCF)C12CC1C[NH2+]CCC2	REAL250004991070	0	37	0.0	-66.54	300.47	1.35	-65.19
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991071	0	40	0.0	-78.35	326.84	1.08	-77.27
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991072	1	33	0.0	-46.44	288.18	-0.56	-47.00
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991074	0	38	0.0	-42.62	314.46	0.50	-42.12
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991075	0	38	0.0	-48.37	326.92	-0.24	-48.61
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004991076	0	30	0.0	-83.07	286.48	-0.50	-83.57
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991077	0	38	0.0	-42.63	314.45	0.50	-42.13
N#CC(C(=O)[N-]S(=O)(=O)CCCF)C1CC[NH2+]CC1	REAL250004991078	0	37	0.0	-63.52	312.25	0.94	-62.58
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991079	0	36	0.0	-60.66	301.28	1.11	-59.55
CC(CC(=O)[N-]S(=O)(=O)CCCF)C1CCC[NH2+]C1	REAL250004991080	0	42	0.0	-69.65	329.54	1.91	-67.74
CC(CC(=O)[N-]S(=O)(=O)CCCF)C1CC[NH2+]CC1	REAL250004991081	0	42	0.0	-72.10	329.71	1.94	-70.16
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004991082	0	32	0.0	-82.02	300.74	-2.03	-84.05
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991083	0	34	0.0	-40.78	294.51	0.85	-39.93
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)CCCF	REAL250004991084	0	40	0.0	-63.23	312.42	1.60	-61.63
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991085	0	33	0.0	-57.00	274.18	-0.11	-57.11
O=C([N-]S(=O)(=O)CCCF)C1=CCC[NH2+]CC1	REAL250004991086	0	34	0.0	-74.26	283.16	0.96	-73.30
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CCCCCC1	REAL250004991087	1	42	0.0	-45.89	322.26	1.42	-44.47
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991088	0	38	0.0	-51.41	301.21	-0.50	-51.91
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991089	0	39	0.0	-43.87	300.00	0.06	-43.81
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991090	0	36	0.0	-60.46	295.15	0.25	-60.21
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991091	1	36	0.0	-39.11	321.78	-0.24	-39.35
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]CC1	REAL250004991093	0	40	0.0	-56.55	321.30	0.06	-56.49
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]C1	REAL250004991094	0	37	0.0	-53.08	309.38	-0.61	-53.69
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991095	1	36	0.0	-57.31	317.72	0.18	-57.13
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991096	0	31	0.0	-80.63	273.17	-0.83	-81.46
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991098	0	33	0.0	-46.21	280.02	-0.40	-46.61
CC(C)C(C(=O)[N-]S(=O)(=O)CCCF)C(C)[NH3+]	REAL250004991099	0	38	0.0	-48.17	301.54	0.37	-47.80
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991100	0	41	0.0	-42.09	308.97	0.76	-41.33
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991101	1	33	0.0	-52.24	296.22	-0.60	-52.84
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991102	0	36	0.0	-68.21	293.85	-0.28	-68.49
O=C([N-]S(=O)(=O)CCCF)C1CC12CCC[NH2+]C2	REAL250004991103	0	37	0.0	-51.17	303.87	1.37	-49.80
CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]1	REAL250004991104	0	36	0.0	-47.84	292.54	1.42	-46.42
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991105	0	33	0.0	-60.27	283.23	0.31	-59.96
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CO1	REAL250004991106	0	30	0.0	-78.14	278.11	-1.49	-79.63
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991108	0	36	0.0	-75.94	323.56	0.29	-75.65
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991109	0	33	0.0	-69.47	284.16	-2.07	-71.54
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991110	0	33	0.0	-59.47	284.14	-0.68	-60.15
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)C2	REAL250004991111	0	34	0.0	-84.55	294.27	-0.11	-84.66
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC2(CCC2)C1	REAL250004991112	1	37	0.0	-54.82	304.63	0.42	-54.40
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CCCF	REAL250004991113	0	35	0.0	-81.78	305.72	1.54	-80.24
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991114	0	41	0.0	-50.19	320.65	0.29	-49.90
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991115	0	36	0.0	-57.19	298.16	0.79	-56.40
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004991116	0	40	0.0	-73.14	328.88	2.28	-70.86
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991117	0	33	0.0	-71.25	283.39	-0.68	-71.93
O=C([N-]S(=O)(=O)CCCF)C(F)C1CC[NH2+]C1	REAL250004991118	0	33	0.0	-52.84	282.45	0.00	-52.84
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991119	0	34	0.0	-52.47	285.79	-2.68	-55.15
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991121	0	33	0.0	-40.95	274.03	-0.66	-41.61
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991122	0	36	0.0	-68.21	297.54	-0.23	-68.44
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991123	0	36	0.0	-46.58	286.67	-0.25	-46.83
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991124	0	36	0.0	-57.37	291.02	-0.45	-57.82
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991125	0	39	0.0	-46.29	304.24	0.10	-46.19
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991126	0	36	0.0	-69.83	298.41	-0.17	-70.00
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]1	REAL250004991127	0	36	0.0	-64.20	297.93	0.84	-63.36
O=C([N-]S(=O)(=O)CCCF)C1CC2C=CC1[NH2+]C2	REAL250004991129	0	35	0.0	-59.94	288.43	0.87	-59.07
O=C([N-]S(=O)(=O)CCCF)C1CCC(C2CC2)[NH2+]1	REAL250004991130	0	37	0.0	-38.50	310.03	1.70	-36.80
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]CC12CCOCC2	REAL250004991134	0	38	0.0	-47.72	300.39	-0.47	-48.19
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]CC12CCCC2	REAL250004991135	0	37	0.0	-43.22	301.42	0.95	-42.27
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991136	0	37	0.0	-49.80	310.12	-0.81	-50.61
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991137	0	34	0.0	-65.85	284.79	-1.29	-67.14
O=C([N-]S(=O)(=O)CCCF)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004991138	0	31	0.0	-44.98	264.01	-0.07	-45.05
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991139	0	37	0.0	-72.30	311.77	1.48	-70.82
O=C([N-]S(=O)(=O)CCCF)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004991140	0	35	0.0	-56.95	292.24	-1.37	-58.32
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCOC1	REAL250004991141	0	37	0.0	-59.63	295.50	-1.15	-60.78
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991142	0	31	0.0	-49.13	265.12	-1.53	-50.66
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC(C[NH3+])=C1	REAL250004991144	0	33	0.0	-81.23	295.69	-0.84	-82.07
COCC1(C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]CCO1	REAL250004991145	0	38	0.0	-49.45	315.57	-2.05	-51.50
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991146	0	33	0.0	-47.03	289.95	-1.40	-48.43
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CCCF	REAL250004991147	0	36	0.0	-53.99	310.95	1.61	-52.38
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)CCCF	REAL250004991148	0	37	0.0	-59.76	308.95	1.38	-58.38
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004991149	0	40	0.0	-59.57	304.39	-0.37	-59.94
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=CO1	REAL250004991150	1	29	0.0	-56.35	268.71	-5.05	-61.40
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1(F)F	REAL250004991151	0	30	0.0	-58.79	273.72	-1.18	-59.97
O=C([N-]S(=O)(=O)CCCF)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004991152	0	37	0.0	-58.04	298.68	1.05	-56.99
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991153	0	37	0.0	-55.08	312.68	1.34	-53.74
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991154	0	39	0.0	-69.00	304.63	0.28	-68.72
O=C([N-]S(=O)(=O)CCCF)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004991156	0	31	0.0	-45.59	262.59	-0.16	-45.75
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991157	0	36	0.0	-54.02	298.43	0.67	-53.35
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004991158	0	36	0.0	-90.05	320.15	-0.96	-91.01
O=C([N-]S(=O)(=O)CCCF)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004991159	0	34	0.0	-36.32	274.04	1.35	-34.97
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004991160	0	34	0.0	-60.23	277.40	0.21	-60.02
O=C([N-]S(=O)(=O)CCCF)[C@]12C[C@H]1CCC[NH2+]2	REAL250004991161	0	34	0.0	-49.59	283.81	0.91	-48.68
[NH3+]CCC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004991162	0	32	0.0	-86.75	302.63	-1.95	-88.70
O=C([N-]S(=O)(=O)CCCF)C1CC[NH2+]CC1	REAL250004991163	0	33	0.0	-66.39	276.95	0.13	-66.26
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004991166	0	33	0.0	-87.36	294.86	0.42	-86.94
O=C([N-]S(=O)(=O)CCCF)C1CCC[NH2+]C1	REAL250004991167	0	33	0.0	-62.35	276.81	0.09	-62.26
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991169	1	35	0.0	-44.97	292.52	-0.63	-45.60
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991172	0	38	0.0	-42.88	309.60	1.43	-41.45
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991174	0	38	0.0	-76.02	321.85	0.47	-75.55
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004991176	1	33	0.0	-53.84	277.76	-0.81	-54.65
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004991177	0	36	0.0	-41.41	309.62	1.20	-40.21
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991178	0	33	0.0	-76.93	294.87	0.41	-76.52
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991179	0	35	0.0	-73.66	300.35	-0.31	-73.97
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CCCF	REAL250004991184	0	36	0.0	-63.76	294.60	0.82	-62.94
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004991185	0	31	0.0	-43.32	268.09	0.18	-43.14
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004991187	1	33	0.0	-51.58	278.43	-0.33	-51.91
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991188	1	35	0.0	-50.09	290.81	-0.51	-50.60
O=C([N-]S(=O)(=O)CCCF)C1CC12CC[NH2+]CC2	REAL250004991189	0	37	0.0	-65.75	303.77	1.45	-64.30
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991190	0	30	0.0	-66.23	273.27	-4.81	-71.04
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CCCF	REAL250004991191	0	35	0.0	-63.40	290.35	-2.02	-65.42
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCCF	REAL250004991192	0	33	0.0	-42.52	289.40	1.06	-41.46
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991193	0	36	0.0	-60.02	291.04	-0.42	-60.44
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCCF	REAL250004991194	0	33	0.0	-52.82	289.27	0.77	-52.05
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991196	0	35	0.0	-52.95	296.45	0.59	-52.36
COC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]CC1	REAL250004991197	0	37	0.0	-52.35	295.83	-1.10	-53.45
O=C([N-]S(=O)(=O)CCCF)[C@H]1CCCC[NH2+]1	REAL250004991198	0	33	0.0	-40.90	276.92	0.40	-40.50
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991199	1	33	0.0	-48.75	298.61	-0.66	-49.41
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CCCC[NH2+]1	REAL250004991201	0	33	0.0	-40.92	276.92	0.39	-40.53
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991202	1	33	0.0	-48.75	298.60	-0.66	-49.41
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991203	1	35	0.0	-45.58	287.99	-0.31	-45.89
O=C([N-]S(=O)(=O)CCCF)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004991204	0	31	0.0	-71.26	270.84	0.17	-71.09
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991205	0	33	0.0	-39.88	278.47	0.43	-39.45
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991206	0	39	0.0	-69.10	316.87	1.53	-67.57
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CCO1	REAL250004991207	0	31	0.0	-65.51	269.01	-1.18	-66.69
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)CCCF	REAL250004991209	0	39	0.0	-71.42	317.04	1.56	-69.86
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991210	0	37	0.0	-70.92	311.16	0.46	-70.46
O=C([N-]S(=O)(=O)CCCF)C1CSC[NH2+]1	REAL250004991211	1	28	0.0	-41.95	259.81	-0.64	-42.59
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991212	1	33	0.0	-47.87	287.54	-2.82	-50.69
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991213	1	35	0.0	-45.63	296.87	-0.34	-45.97
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991215	0	36	0.0	-50.64	294.54	0.80	-49.84
[NH3+]CC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004991216	0	36	0.0	-61.01	310.89	0.84	-60.17
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]CC1	REAL250004991217	0	36	0.0	-54.62	290.66	0.48	-54.14
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]C1	REAL250004991218	0	36	0.0	-44.13	290.64	0.72	-43.41
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]C1	REAL250004991219	0	33	0.0	-56.33	277.48	-0.16	-56.49
CCC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]C1	REAL250004991220	0	36	0.0	-51.28	292.07	1.12	-50.16
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991223	0	36	0.0	-77.71	297.55	-0.22	-77.93
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991224	0	36	0.0	-59.99	291.03	-0.42	-60.41
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991225	0	35	0.0	-42.28	288.11	-0.53	-42.81
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]1	REAL250004991228	0	33	0.0	-48.70	276.95	0.30	-48.40
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991229	0	34	0.0	-40.93	285.98	-1.30	-42.23
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004991232	1	29	0.0	-81.43	281.12	-2.70	-84.13
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991233	0	35	0.0	-63.72	291.81	-0.67	-64.39
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991236	0	36	0.0	-44.11	316.20	0.18	-43.93
C=CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]1	REAL250004991238	0	37	0.0	-46.31	306.78	1.90	-44.41
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCCF)CCCCC1	REAL250004991239	0	42	0.0	-51.77	317.04	0.84	-50.93
O=C([N-]S(=O)(=O)CCCF)C1CCCCC[NH2+]1	REAL250004991241	0	36	0.0	-39.74	288.85	0.79	-38.95
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004991243	0	30	0.0	-81.08	277.80	-1.48	-82.56
O=C([N-]S(=O)(=O)CCCF)C12CCC(CC1)[NH2+]2	REAL250004991244	0	34	0.0	-46.10	281.99	0.42	-45.68
O=C([N-]S(=O)(=O)CCCF)C1(F)CC[NH2+]C1	REAL250004991245	0	30	0.0	-57.36	264.87	-0.62	-57.98
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991246	0	35	0.0	-62.27	289.91	-2.33	-64.60
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)CCCF	REAL250004991247	0	37	0.0	-43.38	313.80	-0.15	-43.53
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991248	0	39	0.0	-62.94	327.71	-2.26	-65.20
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004991249	0	33	0.0	-41.36	278.76	-0.10	-41.46
[NH3+]C(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991251	1	42	0.0	-45.30	334.15	1.27	-44.03
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CC12CC2	REAL250004991254	0	34	0.0	-59.87	288.89	0.49	-59.38
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991256	0	35	0.0	-68.93	282.30	-0.75	-69.68
O=C([N-]S(=O)(=O)CCCF)C1CC12CC[NH2+]C2	REAL250004991257	0	34	0.0	-60.27	290.91	0.69	-59.58
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CCC1(F)F	REAL250004991259	0	33	0.0	-72.67	286.02	0.19	-72.48
O=C([N-]S(=O)(=O)CCCF)C1([NH2+]C2CC2)CCC1	REAL250004991260	0	37	0.0	-48.28	310.90	1.77	-46.51
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004991261	0	31	0.0	-70.29	285.20	-2.37	-72.66
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991265	0	41	0.0	-40.15	324.23	1.79	-38.36
C[NH2+]C(C(=O)[N-]S(=O)(=O)CCCF)C1=CN(C)N=C1	REAL250004991266	1	36	0.0	-46.13	314.76	-0.16	-46.29
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991267	0	37	0.0	-56.10	310.69	-0.90	-57.00
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991268	1	38	0.0	-44.93	310.75	0.04	-44.89
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991269	0	35	0.0	-41.82	297.01	0.94	-40.88
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004991271	0	33	0.0	-50.26	275.48	0.38	-49.88
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991272	0	35	0.0	-40.78	296.11	0.78	-40.00
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991273	0	33	0.0	-39.11	284.60	0.74	-38.37
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CCCF	REAL250004991275	0	34	0.0	-69.74	288.89	-0.61	-70.35
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991276	0	36	0.0	-57.55	293.30	0.68	-56.87
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004991277	0	32	0.0	-84.93	294.42	-3.18	-88.11
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991278	0	33	0.0	-64.78	278.37	0.12	-64.66
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[NH2+]CCO1	REAL250004991279	0	31	0.0	-65.54	269.00	-1.18	-66.72
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004991281	0	33	0.0	-43.94	276.60	-0.80	-44.74
CC1(C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]CCO1	REAL250004991282	0	34	0.0	-45.68	283.01	-1.43	-47.11
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991284	1	33	0.0	-45.35	285.31	-0.33	-45.68
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991285	0	36	0.0	-66.09	300.80	0.90	-65.19
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2C[NH2+]CC2=C1	REAL250004991286	0	34	0.0	-81.93	297.95	1.70	-80.23
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991288	1	36	0.0	-46.17	309.68	0.22	-45.95
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[NH2+]CCO1	REAL250004991289	0	31	0.0	-65.51	269.01	-1.18	-66.69
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991290	0	38	0.0	-40.93	301.52	-0.05	-40.98
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004991291	0	36	0.0	-57.26	290.58	0.58	-56.68
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CCC1	REAL250004991292	1	33	0.0	-46.25	281.77	-0.54	-46.79
O=C(COCC1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991294	0	40	0.0	-62.34	332.48	1.16	-61.18
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC[NH2+]1	REAL250004991296	0	36	0.0	-50.31	289.70	0.89	-49.42
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991298	0	33	0.0	-43.59	286.37	0.45	-43.14
O=C([N-]S(=O)(=O)CCCF)C1CCC[NH2+]CC1	REAL250004991299	0	36	0.0	-70.70	288.26	0.58	-70.12
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991300	0	36	0.0	-41.67	298.24	0.92	-40.75
O=C([N-]S(=O)(=O)CCCF)C1CCCC[NH2+]C1	REAL250004991301	0	36	0.0	-55.40	287.96	0.66	-54.74
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=N1	REAL250004991302	0	32	0.0	-68.99	290.20	-1.42	-70.41
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991303	0	35	0.0	-66.74	300.60	0.79	-65.95
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004991304	0	35	0.0	-84.35	315.92	-2.42	-86.77
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004991305	0	36	0.0	-86.25	312.55	1.15	-85.10
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991309	1	38	0.0	-45.90	314.43	0.18	-45.72
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991310	0	36	0.0	-56.89	293.64	-0.38	-57.27
O=C([N-]S(=O)(=O)CCCF)C1CC2CCC1[NH2+]C2	REAL250004991311	0	37	0.0	-61.69	293.24	0.94	-60.75
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991312	0	38	0.0	-40.92	301.52	-0.06	-40.98
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991313	0	39	0.0	-39.77	318.58	1.44	-38.33
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CSC[NH2+]1	REAL250004991314	1	28	0.0	-40.81	260.02	-0.60	-41.41
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991315	0	33	0.0	-44.49	273.86	0.17	-44.32
O=C([N-]S(=O)(=O)CCCF)C1(C2CC[NH2+]CC2)CC1	REAL250004991316	0	40	0.0	-58.62	322.46	2.20	-56.42
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991318	1	36	0.0	-53.86	297.63	-0.14	-54.00
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991319	1	39	0.0	-52.57	306.31	0.52	-52.05
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CCOC1	REAL250004991321	1	34	0.0	-46.33	288.59	-2.48	-48.81
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991322	0	38	0.0	-42.22	306.13	0.10	-42.12
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991323	0	39	0.0	-58.88	317.10	1.81	-57.07
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004991324	0	36	0.0	-89.63	316.37	1.21	-88.42
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991325	1	35	0.0	-55.49	309.33	-1.08	-56.57
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004991327	0	39	0.0	-64.62	316.73	0.64	-63.98
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991329	0	31	0.0	-41.12	265.12	-3.28	-44.40
O=C([N-]S(=O)(=O)CCCF)C1C2[NH2+]CCOC21	REAL250004991330	1	32	0.0	-43.75	265.07	-1.26	-45.01
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991331	0	33	0.0	-41.36	285.91	-2.72	-44.08
O=C([N-]S(=O)(=O)CCCF)C1C2CCC[NH2+]C21	REAL250004991332	0	34	0.0	-60.02	285.69	0.87	-59.15
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991333	0	35	0.0	-44.58	304.61	-1.00	-45.58
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991334	1	36	0.0	-54.62	291.94	-0.22	-54.84
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991336	0	36	0.0	-60.24	293.34	0.30	-59.94
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991337	0	32	0.0	-44.51	285.69	-2.96	-47.47
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991338	0	39	0.0	-62.56	301.95	0.84	-61.72
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991339	0	32	0.0	-76.16	289.89	-1.39	-77.55
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC(C[NH3+])=N1	REAL250004991341	1	32	0.0	-78.58	298.56	-1.88	-80.46
[NH3+]CC(C(=O)[N-]S(=O)(=O)CCCF)C1CCOC1	REAL250004991342	0	37	0.0	-57.39	303.57	-1.42	-58.81
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991343	0	39	0.0	-58.89	317.10	1.81	-57.08
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991344	1	39	0.0	-53.71	315.49	0.28	-53.43
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)CO2	REAL250004991345	0	35	0.0	-75.02	301.25	-2.13	-77.15
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991346	1	34	0.0	-57.56	293.00	-2.38	-59.94
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991347	0	39	0.0	-58.61	304.74	0.24	-58.37
O=C([N-]S(=O)(=O)CCCF)C(F)C1CCC[NH2+]CC1	REAL250004991348	0	39	0.0	-72.95	314.59	1.15	-71.80
[NH3+]CC(CC(=O)[N-]S(=O)(=O)CCCF)C1CCC1	REAL250004991349	0	39	0.0	-53.73	314.91	0.74	-52.99
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004991350	0	33	0.0	-63.94	289.67	0.17	-63.77
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991351	0	34	0.0	-76.68	289.64	-1.52	-78.20
O=C([N-]S(=O)(=O)CCCF)C1=C2C[NH2+]CCN2C=N1	REAL250004991352	0	34	0.0	-74.43	295.23	0.68	-73.75
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CC12CCC2	REAL250004991354	0	37	0.0	-60.51	302.26	0.96	-59.55
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991355	0	36	0.0	-60.28	301.39	1.04	-59.24
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004991356	0	40	0.0	-67.80	317.74	-1.46	-69.26
[NH3+][C@H]1CC[C@H](OCC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991357	0	40	0.0	-82.15	331.86	0.11	-82.04
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991358	1	35	0.0	-45.65	296.87	-0.34	-45.99
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991361	1	40	0.0	-45.07	326.50	1.21	-43.86
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCCF)CCOC1	REAL250004991362	0	37	0.0	-69.98	305.96	-2.02	-72.00
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]1	REAL250004991363	0	39	0.0	-57.75	315.92	1.30	-56.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC(OC)C1	REAL250004991364	0	37	0.0	-54.40	308.87	-0.64	-55.04
CC1(C)COCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991365	1	40	0.0	-50.59	305.85	-1.23	-51.82
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CCCF)CC[C@H](O)C1	REAL250004991366	1	34	0.0	-52.60	286.88	-4.19	-56.79
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCF)[NH2+]C1	REAL250004991367	0	39	0.0	-39.65	311.23	1.49	-38.16
O=C([N-]S(=O)(=O)CCCF)C12COC(C[NH2+]1)C2	REAL250004991369	0	32	0.0	-48.03	275.35	-2.04	-50.07
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CCC12CCC2	REAL250004991370	0	40	0.0	-61.28	309.80	1.62	-59.66
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991371	0	33	0.0	-67.25	278.60	-0.88	-68.13
[NH3+][C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991372	1	42	0.0	-45.36	334.15	1.27	-44.09
O=C([N-]S(=O)(=O)CCCF)C1=CCC[NH2+]C1	REAL250004991374	0	31	0.0	-66.98	268.26	0.15	-66.83
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CC2=CNN=C21	REAL250004991375	0	34	0.0	-66.06	294.21	-1.28	-67.34
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)CCCF	REAL250004991376	0	37	0.0	-81.78	299.50	0.10	-81.68
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCF)CC1CCCC1	REAL250004991377	0	42	0.0	-43.22	335.31	1.55	-41.67
O=C([N-]S(=O)(=O)CCCF)[C@H]1CCC[NH2+]C1	REAL250004991378	0	33	0.0	-58.09	276.96	0.08	-58.01
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC=C1	REAL250004991379	0	30	0.0	-45.99	279.84	-0.62	-46.61
[NH3+]C(CC1CCCCO1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991380	1	40	0.0	-39.92	326.30	-0.22	-40.14
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991381	0	34	0.0	-69.91	294.41	-0.25	-70.16
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004991382	0	37	0.0	-61.37	307.26	1.35	-60.02
O=C([N-]S(=O)(=O)CCCF)C12CC(C[NH2+]1)CCC2	REAL250004991383	0	37	0.0	-44.71	293.17	1.05	-43.66
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991385	0	37	0.0	-59.24	301.63	-0.11	-59.35
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CO1	REAL250004991386	0	30	0.0	-52.42	274.20	-1.59	-54.01
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991387	0	40	0.0	-39.19	325.63	2.15	-37.04
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004991388	0	37	0.0	-40.95	301.11	1.35	-39.60
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCCF)C1CCCCC1	REAL250004991389	0	42	0.0	-41.28	326.82	1.44	-39.84
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991390	0	36	0.0	-62.75	297.67	0.71	-62.04
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991391	0	39	0.0	-72.23	308.75	0.64	-71.59
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991392	0	37	0.0	-39.20	310.24	1.65	-37.55
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CC(F)(F)C1	REAL250004991394	1	33	0.0	-52.03	289.35	-0.34	-52.37
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991395	1	34	0.0	-50.75	292.51	-2.41	-53.16
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1=CC[NH2+]CC1	REAL250004991396	0	40	0.0	-60.89	320.46	1.66	-59.23
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991398	1	37	0.0	-47.50	306.39	-1.67	-49.17
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991399	1	36	0.0	-63.33	314.05	-0.92	-64.25
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991400	0	36	0.0	-42.95	287.09	0.84	-42.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCF)CCSC1	REAL250004991401	0	34	0.0	-40.27	291.98	-0.35	-40.62
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991402	0	36	0.0	-62.69	297.66	0.71	-61.98
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991403	0	30	0.0	-74.97	280.38	-1.30	-76.27
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004991404	0	33	0.0	-41.35	278.76	-0.10	-41.45
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004991405	0	33	0.0	-41.34	279.26	-0.11	-41.45
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991406	0	33	0.0	-40.87	284.41	0.43	-40.44
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCF)C[NH2+]C1	REAL250004991407	0	34	0.0	-60.11	291.59	0.05	-60.06
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991408	0	39	0.0	-60.93	312.53	1.08	-59.85
C=CC1(CC(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]CC1	REAL250004991409	0	40	0.0	-66.37	311.63	1.31	-65.06
O=C([N-]S(=O)(=O)CCCF)C1CC2(CCCC2)C[NH2+]1	REAL250004991410	0	40	0.0	-42.44	319.85	1.74	-40.70
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]1	REAL250004991411	0	36	0.0	-42.85	291.76	0.92	-41.93
O=C(C[NH2+]CCC(F)(F)F)[N-]S(=O)(=O)CCCF	REAL250004991412	0	32	0.0	-46.93	297.36	0.63	-46.30
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004991413	0	40	0.0	-43.78	318.90	1.74	-42.04
O=C([N-]S(=O)(=O)CCCF)C1CCC2(CCC2)C[NH2+]1	REAL250004991414	0	40	0.0	-40.20	321.63	2.03	-38.17
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC=C1	REAL250004991415	0	30	0.0	-49.65	272.58	-1.65	-51.30
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004991416	0	40	0.0	-65.22	331.79	2.19	-63.03
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CC2CCC1C2	REAL250004991417	1	40	0.0	-47.20	315.54	1.12	-46.08
CC1CCC(C(=O)[N-]S(=O)(=O)CCCF)[NH2+]C1	REAL250004991418	0	36	0.0	-40.57	298.24	0.89	-39.68
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991419	0	32	0.0	-52.84	290.08	-1.70	-54.54
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991420	1	35	0.0	-50.32	283.57	-0.71	-51.03
O=C([N-]S(=O)(=O)CCCF)C1CC2(CCC2)C[NH2+]1	REAL250004991421	0	37	0.0	-41.95	305.93	1.27	-40.68
O=C([N-]S(=O)(=O)CCCF)C1(CF)CC[NH2+]C1	REAL250004991422	0	33	0.0	-53.69	282.72	0.19	-53.50
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)[NH2+]C1	REAL250004991423	0	36	0.0	-45.71	290.71	0.67	-45.04
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991424	0	40	0.0	-56.89	313.17	1.56	-55.33
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC(C(F)F)C1	REAL250004991425	1	33	0.0	-51.51	291.04	-0.53	-52.04
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991426	0	33	0.0	-67.80	290.61	-2.48	-70.28
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991427	0	38	0.0	-48.38	326.92	-0.24	-48.62
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]CCC12CC2	REAL250004991428	0	34	0.0	-43.97	286.83	0.96	-43.01
O=C([N-]S(=O)(=O)CCCF)C1(C2=CC[NH2+]CC2)CC1	REAL250004991429	0	38	0.0	-72.20	320.31	1.98	-70.22
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991430	0	39	0.0	-81.95	315.82	0.54	-81.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCCCCC1	REAL250004991431	1	39	0.0	-50.78	292.10	0.54	-50.24
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CC[NH2+]CC1	REAL250004991432	0	42	0.0	-52.51	322.73	1.62	-50.89
O=C([N-]S(=O)(=O)CCCF)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004991433	0	37	0.0	-46.15	293.62	1.20	-44.95
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991435	0	34	0.0	-69.33	294.34	-0.22	-69.55
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991436	0	33	0.0	-68.01	286.29	-0.67	-68.68
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991438	0	36	0.0	-72.88	305.13	0.10	-72.78
C#CCC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]CC1	REAL250004991439	0	38	0.0	-56.34	312.36	2.03	-54.31
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991440	0	33	0.0	-70.01	283.00	-0.75	-70.76
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004991441	0	33	0.0	-54.66	278.18	-0.93	-55.59
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)CCCF)C2	REAL250004991442	0	38	0.0	-75.55	319.37	-1.52	-77.07
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991443	1	32	0.0	-39.51	287.02	-1.74	-41.25
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)CCCF	REAL250004991444	0	40	0.0	-59.23	326.45	2.08	-57.15
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CC12CCC2	REAL250004991446	0	37	0.0	-62.78	315.08	0.51	-62.27
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCCF)[NH2+]1	REAL250004991447	0	36	0.0	-38.63	297.93	1.09	-37.54
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991448	0	37	0.0	-45.71	293.79	0.77	-44.94
O=C([N-]S(=O)(=O)CCCF)C12CC1CC[NH2+]CC2	REAL250004991449	0	37	0.0	-71.80	297.58	1.81	-69.99
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CCC[NH2+]2	REAL250004991451	0	37	0.0	-57.53	307.34	1.18	-56.35
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991452	0	35	0.0	-64.48	293.78	-0.33	-64.81
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991453	0	33	0.0	-64.92	284.26	-0.43	-65.35
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCCC2CC21	REAL250004991454	1	37	0.0	-52.31	300.49	0.33	-51.98
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004991455	0	36	0.0	-77.28	317.25	1.01	-76.27
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991456	0	36	0.0	-68.21	297.54	-0.23	-68.44
CC1(C)C[NH2+]CC(CC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004991459	0	40	0.0	-72.44	323.89	0.70	-71.74
CC(C(=O)[N-]S(=O)(=O)CCCF)C1CC[NH2+]C1	REAL250004991460	0	36	0.0	-65.79	297.39	0.58	-65.21
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991461	0	36	0.0	-41.81	299.34	0.62	-41.19
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991462	0	36	0.0	-41.72	299.34	0.64	-41.08
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCO1	REAL250004991463	0	34	0.0	-51.04	287.09	-2.10	-53.14
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC=CC1	REAL250004991464	1	31	0.0	-52.25	269.82	-0.88	-53.13
O=C([N-]S(=O)(=O)CCCF)C1=NOC2=C1C[NH2+]CC2	REAL250004991465	0	33	0.0	-69.87	291.08	-0.12	-69.99
CC1(C)[NH2+]CCC1C(F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991466	0	39	0.0	-58.24	315.01	1.06	-57.18
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991467	0	38	0.0	-69.02	305.68	0.25	-68.77
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CCC[NH2+]1	REAL250004991468	0	39	0.0	-58.59	309.10	1.39	-57.20
O=C([N-]S(=O)(=O)CCCF)C1CC2(CCC2)CC[NH2+]1	REAL250004991469	0	40	0.0	-41.39	321.96	2.00	-39.39
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CCCC1	REAL250004991470	1	36	0.0	-46.75	296.84	0.18	-46.57
O=C([N-]S(=O)(=O)CCCF)C1(F)C[NH2+]CC12CCC2	REAL250004991471	0	37	0.0	-59.80	306.45	1.01	-58.79
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991472	1	39	0.0	-46.44	322.04	0.54	-45.90
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CC2(CCC2)C1	REAL250004991473	1	40	0.0	-49.01	324.47	1.39	-47.62
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)CCCF	REAL250004991474	0	40	0.0	-47.03	308.09	0.55	-46.48
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CC2(CCC2)C1	REAL250004991476	0	40	0.0	-58.04	327.21	0.93	-57.11
O=C([N-]S(=O)(=O)CCCF)C1(CF)CC[NH2+]CC1	REAL250004991477	0	36	0.0	-49.11	295.45	0.56	-48.55
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)CCCF)(CC1)CC2	REAL250004991478	0	40	0.0	-83.44	317.51	0.48	-82.96
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]CCC12CCC2	REAL250004991480	0	37	0.0	-44.50	300.74	1.42	-43.08
C[C@@]1(C(=O)[N-]S(=O)(=O)CCCF)CC[C@@H]([NH3+])C1	REAL250004991481	0	36	0.0	-66.59	297.86	-0.37	-66.96
O=C([N-]S(=O)(=O)CCCF)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004991482	0	38	0.0	-71.30	305.11	1.80	-69.50
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991483	1	39	0.0	-47.79	329.67	-1.10	-48.89
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991484	1	36	0.0	-47.86	309.40	-1.86	-49.72
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991485	0	36	0.0	-42.60	299.22	0.58	-42.02
[NH3+]C(CC1CCOCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991486	1	40	0.0	-47.87	324.36	-0.89	-48.76
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCF)CO1	REAL250004991487	0	34	0.0	-69.19	291.21	-2.47	-71.66
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991488	0	33	0.0	-53.42	292.08	0.61	-52.81
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991489	0	36	0.0	-66.40	294.60	0.79	-65.61
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991490	1	38	0.0	-43.05	303.66	0.09	-42.96
O=C([N-]S(=O)(=O)CCCF)C1CC(F)(F)CC[NH2+]1	REAL250004991492	0	33	0.0	-43.96	288.85	0.43	-43.53
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CC2CCC1C2	REAL250004991493	0	40	0.0	-54.75	312.33	0.49	-54.26
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991494	0	36	0.0	-68.20	297.55	-0.23	-68.43
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991495	0	37	0.0	-75.93	306.68	-1.01	-76.94
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CC12CCCC2	REAL250004991496	0	40	0.0	-60.81	315.39	1.35	-59.46
O=C([N-]S(=O)(=O)CCCF)C(F)C1CC[NH2+]CC1	REAL250004991498	0	36	0.0	-62.79	298.73	0.85	-61.94
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991499	0	39	0.0	-77.40	307.70	0.23	-77.17
[NH3+]C1CCCN(CC(=O)[N-]S(=O)(=O)CCCF)C1=O	REAL250004991500	0	37	0.0	-71.67	314.83	-1.44	-73.11
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991503	0	32	0.0	-82.55	290.80	-1.49	-84.04
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991504	0	40	0.0	-56.40	289.44	0.94	-55.46
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CCCF)C[C@@H]2O1	REAL250004991505	0	38	0.0	-38.40	312.17	-0.27	-38.67
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NO1	REAL250004991506	1	29	0.0	-82.78	272.29	-2.25	-85.03
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CCCF)C[C@@H]2CC[C@@H](C2)C1	REAL250004991507	1	40	0.0	-47.96	307.73	1.08	-46.88
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991508	0	33	0.0	-61.34	279.71	-0.95	-62.29
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991509	0	39	0.0	-56.33	313.39	0.65	-55.68
O=C([N-]S(=O)(=O)CCCF)C1(C2CC2)CC[NH2+]C1	REAL250004991510	0	37	0.0	-62.13	299.95	1.48	-60.65
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991511	0	37	0.0	-71.10	303.54	-0.75	-71.85
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)CCCF	REAL250004991512	0	37	0.0	-43.32	289.79	0.42	-42.90
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CC[NH2+]CC2	REAL250004991513	0	40	0.0	-74.71	321.67	1.83	-72.88
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]CCC1C1CC1	REAL250004991514	0	37	0.0	-43.61	304.42	2.10	-41.51
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCCF)C[C@@H]12	REAL250004991517	0	31	0.0	-68.36	274.47	-0.74	-69.10
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC2CCC(C2)C1	REAL250004991518	1	40	0.0	-53.38	296.58	0.47	-52.91
N#CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]C1	REAL250004991519	1	34	0.0	-55.26	292.74	0.03	-55.23
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004991521	0	36	0.0	-69.64	315.39	-0.58	-70.22
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991522	0	37	0.0	-65.18	309.30	-0.90	-66.08
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)CCCF)CO1	REAL250004991523	0	37	0.0	-72.58	310.34	-1.77	-74.35
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991524	0	38	0.0	-42.55	310.11	0.23	-42.32
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004991525	0	34	0.0	-49.31	283.26	-0.68	-49.99
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991526	0	30	0.0	-69.70	276.54	-3.36	-73.06
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NN1	REAL250004991526	1	30	0.0	-85.49	276.44	-3.35	-88.84
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991527	0	36	0.0	-38.62	294.90	1.10	-37.52
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004991528	0	37	0.0	-68.91	300.74	0.99	-67.92
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991529	0	35	0.0	-40.90	285.20	-0.42	-41.32
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991530	0	35	0.0	-40.95	285.61	-0.44	-41.39
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991531	0	36	0.0	-38.55	294.89	1.10	-37.45
CC12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)[NH2+]C2	REAL250004991532	0	34	0.0	-49.46	290.48	0.33	-49.13
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991534	0	38	0.0	-42.56	310.11	0.23	-42.33
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991535	0	36	0.0	-66.46	294.60	0.80	-65.66
O=C([N-]S(=O)(=O)CCCF)C1(C2CCC2)CC[NH2+]C1	REAL250004991536	0	40	0.0	-65.01	316.49	1.60	-63.41
[NH3+]C(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991537	1	32	0.0	-51.57	293.50	-0.74	-52.31
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=C(C[NH3+])S1	REAL250004991538	1	32	0.0	-80.50	298.16	-1.95	-82.45
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]C2	REAL250004991539	0	34	0.0	-67.68	287.76	0.62	-67.06
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1=CC[NH2+]C1	REAL250004991540	0	37	0.0	-56.72	307.81	0.96	-55.76
CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]C1	REAL250004991541	0	39	0.0	-43.05	302.78	1.93	-41.12
O=C([N-]S(=O)(=O)CCCF)C1(C2CCC[NH2+]2)CC1	REAL250004991542	0	37	0.0	-45.13	304.92	1.73	-43.40
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991543	0	34	0.0	-44.83	277.88	-2.55	-47.38
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991544	0	33	0.0	-51.27	279.12	-0.92	-52.19
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CC[NH2+]C1	REAL250004991545	0	39	0.0	-68.01	309.43	0.87	-67.14
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CC=CCC1	REAL250004991546	1	37	0.0	-47.17	303.79	0.84	-46.33
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCSCC1	REAL250004991547	1	34	0.0	-44.34	283.94	0.81	-43.53
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)OC2	REAL250004991548	0	32	0.0	-74.38	280.43	-3.06	-77.44
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CC[NH2+]C2	REAL250004991551	0	37	0.0	-64.34	299.66	1.01	-63.33
O=C([N-]S(=O)(=O)CCCF)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004991552	0	40	0.0	-58.74	313.41	1.82	-56.92
[NH3+]CC1=NC(CC(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004991553	0	32	0.0	-63.75	301.28	-1.78	-65.53
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004991554	1	29	0.0	-79.02	281.56	-2.46	-81.48
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991555	0	33	0.0	-70.13	294.34	-1.50	-71.63
[NH3+]CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991556	0	42	0.0	-57.17	333.12	1.99	-55.18
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991557	0	41	0.0	-55.86	321.21	0.95	-54.91
O=C(COCC1CC[NH2+]CC1)[N-]S(=O)(=O)CCCF	REAL250004991560	0	40	0.0	-71.86	332.60	1.18	-70.68
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CCC[NH2+]C2	REAL250004991561	0	40	0.0	-73.66	321.36	1.86	-71.80
CC1(CC(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]C1	REAL250004991562	0	36	0.0	-54.68	292.98	0.42	-54.26
O=C([N-]S(=O)(=O)CCCF)C1CC1C1CCC[NH2+]C1	REAL250004991563	0	40	0.0	-73.18	328.84	2.25	-70.93
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991564	0	32	0.0	-68.42	275.46	-1.27	-69.69
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NO1	REAL250004991565	0	32	0.0	-85.99	293.80	-1.48	-87.47
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991566	0	33	0.0	-50.07	279.18	-0.44	-50.51
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CN=C1	REAL250004991567	0	35	0.0	-42.99	304.53	-0.60	-43.59
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991568	0	34	0.0	-58.37	284.92	-0.58	-58.95
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004991569	0	34	0.0	-71.67	284.14	0.50	-71.17
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCCF)CO1	REAL250004991570	0	34	0.0	-69.51	290.29	-2.49	-72.00
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC([NH3+])CCO1	REAL250004991571	0	37	0.0	-59.63	303.05	-1.88	-61.51
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CCCF)C[C@H]12	REAL250004991572	0	37	0.0	-60.36	298.74	0.39	-59.97
O=C([N-]S(=O)(=O)CCCF)C1=CC[NH2+]CCC1	REAL250004991573	0	34	0.0	-69.78	283.08	0.81	-68.97
O=C([N-]S(=O)(=O)CCCF)C1CC[NH2+]C12CCC2	REAL250004991574	0	37	0.0	-56.81	299.99	1.04	-55.77
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC([NH3+])C1	REAL250004991575	0	33	0.0	-67.89	280.78	-0.96	-68.85
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991576	0	34	0.0	-68.93	291.20	-0.06	-68.99
CC1(C)C[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991577	0	42	0.0	-63.47	321.69	1.61	-61.86
O=C([N-]S(=O)(=O)CCCF)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004991578	0	35	0.0	-46.33	288.68	-1.51	-47.84
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004991579	0	37	0.0	-65.98	304.02	0.12	-65.86
O=C([N-]S(=O)(=O)CCCF)C1=COC2=C1C[NH2+]C2	REAL250004991580	1	31	0.0	-70.71	280.81	-0.27	-70.98
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)CCCF)C21	REAL250004991581	0	37	0.0	-67.95	306.21	0.39	-67.56
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991582	0	36	0.0	-54.76	294.17	0.45	-54.31
CC1(C)COC(C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]1	REAL250004991583	0	37	0.0	-61.08	305.45	0.02	-61.06
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004991584	0	36	0.0	-67.19	298.97	-0.33	-67.52
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CC=CC1	REAL250004991585	0	34	0.0	-56.97	284.20	0.44	-56.53
O=C([N-]S(=O)(=O)CCCF)C1CC2CC1C[NH2+]C2	REAL250004991586	0	37	0.0	-71.54	293.67	1.21	-70.33
O=C([N-]S(=O)(=O)CCCF)C1CC[NH2+]C12CC2	REAL250004991587	0	34	0.0	-56.09	288.80	0.52	-55.57
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991588	0	39	0.0	-60.24	315.32	1.02	-59.22
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991589	0	33	0.0	-76.39	285.89	-0.75	-77.14
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991590	0	33	0.0	-69.66	289.03	-0.67	-70.33
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]C2(CCC2)CO1	REAL250004991591	0	38	0.0	-61.31	314.48	0.57	-60.74
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCCF)C[C@H]12	REAL250004991592	0	31	0.0	-76.98	273.23	-0.71	-77.69
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991593	0	33	0.0	-38.10	291.85	0.48	-37.62
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004991594	0	36	0.0	-42.48	305.96	-1.77	-44.25
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)CCCF)C2	REAL250004991595	0	37	0.0	-52.45	298.97	0.22	-52.23
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CCCOC1	REAL250004991596	1	37	0.0	-47.55	302.90	-1.48	-49.03
[NH3+]CCN1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991597	0	41	0.0	-81.80	331.11	-2.04	-83.84
O=C([N-]S(=O)(=O)CCCF)C1C=CC[NH2+]C1	REAL250004991598	0	31	0.0	-58.54	268.43	-0.04	-58.58
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991600	1	34	0.0	-40.46	285.38	-1.04	-41.50
[NH3+]CC12CCC(C(=O)[N-]S(=O)(=O)CCCF)(CO1)C2	REAL250004991601	0	38	0.0	-78.26	315.94	-1.57	-79.83
O=C([N-]S(=O)(=O)CCCF)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004991602	0	34	0.0	-41.98	280.78	0.61	-41.37
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991603	0	37	0.0	-44.18	310.09	-0.69	-44.87
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991604	0	37	0.0	-42.29	314.02	-0.54	-42.83
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CC2CC2C1	REAL250004991605	1	37	0.0	-49.53	301.59	0.97	-48.56
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004991606	0	33	0.0	-81.68	299.42	-1.68	-83.36
CC1CC(C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]1	REAL250004991607	0	33	0.0	-59.21	279.41	0.04	-59.17
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991608	0	36	0.0	-72.85	305.01	0.05	-72.80
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004991609	0	34	0.0	-53.77	299.48	-0.12	-53.89
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991610	0	36	0.0	-66.04	300.28	-0.21	-66.25
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991611	0	34	0.0	-63.93	297.75	-0.00	-63.93
O=C([N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1CCC[NH2+]1	REAL250004991612	0	34	0.0	-46.57	292.01	0.82	-45.75
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991613	0	33	0.0	-70.75	291.33	-0.60	-71.35
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991614	1	30	0.0	-50.97	269.01	-1.36	-52.33
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991615	1	36	0.0	-50.21	303.95	0.33	-49.88
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991616	0	36	0.0	-75.87	312.83	0.19	-75.68
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991617	1	33	0.0	-49.30	287.84	-0.61	-49.91
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991619	0	30	0.0	-48.05	270.02	-0.07	-48.12
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991621	0	33	0.0	-60.23	291.57	0.48	-59.75
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991622	0	33	0.0	-48.14	286.98	-0.54	-48.68
O=C([N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1CC[NH2+]C1	REAL250004991623	0	34	0.0	-62.12	292.60	0.67	-61.45
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991624	0	36	0.0	-44.61	308.87	1.29	-43.32
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991625	0	34	0.0	-46.12	303.19	1.46	-44.66
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991626	1	30	0.0	-52.44	270.90	-1.45	-53.89
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991627	0	33	0.0	-46.89	286.92	0.45	-46.44
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991628	1	36	0.0	-50.50	303.06	-0.00	-50.50
O=C([N-]S(=O)(=O)C1=CN=C2C=CC=CN12)[C@@H]1CCC[NH2+]1	REAL250004991629	0	34	0.0	-47.68	293.17	0.76	-46.92
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991630	1	30	0.0	-50.93	269.02	-1.36	-52.29
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991631	1	36	0.0	-49.82	302.65	-0.01	-49.83
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991632	0	33	0.0	-46.53	291.70	0.79	-45.74
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)C1	REAL250004991633	0	34	0.0	-71.69	297.62	-0.22	-71.91
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991634	1	36	0.0	-50.36	309.34	0.15	-50.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991635	0	33	0.0	-46.90	286.90	0.44	-46.46
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991636	0	33	0.0	-66.08	287.22	-0.71	-66.79
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991637	0	33	0.0	-49.66	288.50	-0.57	-50.23
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991638	0	33	0.0	-49.81	288.49	-0.57	-50.38
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CCC1	REAL250004991639	1	34	0.0	-52.41	293.56	-0.07	-52.48
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991640	0	34	0.0	-67.02	303.63	-0.92	-67.94
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991641	0	36	0.0	-69.24	309.30	0.13	-69.11
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991642	0	36	0.0	-46.83	302.25	0.10	-46.73
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991643	1	33	0.0	-49.83	287.85	-0.61	-50.44
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)C[NH2+]C1	REAL250004991645	0	34	0.0	-59.53	294.59	0.34	-59.19
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991646	0	34	0.0	-65.81	302.27	-1.18	-66.99
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991647	0	32	0.0	-48.45	297.45	1.28	-47.17
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991648	0	36	0.0	-45.18	308.58	1.27	-43.91
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991649	0	36	0.0	-61.04	308.96	1.17	-59.87
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991650	0	36	0.0	-45.91	304.14	1.24	-44.67
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)C1	REAL250004991651	0	34	0.0	-70.47	297.06	-0.25	-70.72
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991652	0	36	0.0	-67.39	303.51	-0.09	-67.48
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1CC1	REAL250004991653	1	34	0.0	-53.07	295.40	0.11	-52.96
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991654	0	36	0.0	-72.44	308.50	-0.09	-72.53
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991655	0	33	0.0	-46.94	286.90	0.45	-46.49
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004991656	0	34	0.0	-50.79	297.63	1.37	-49.42
O=C([N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1=CC[NH2+]C1	REAL250004991657	0	32	0.0	-68.25	287.06	0.51	-67.74
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991658	1	34	0.0	-50.12	301.08	-0.07	-50.19
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991661	0	36	0.0	-57.89	313.25	1.33	-56.56
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991667	0	36	0.0	-47.28	305.44	0.27	-47.01
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991668	0	36	0.0	-48.95	306.94	0.23	-48.72
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991670	1	36	0.0	-50.45	309.34	0.15	-50.30
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991671	0	31	0.0	-67.84	280.19	-0.64	-68.48
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C1	REAL250004991672	1	38	0.0	-47.12	316.80	-0.67	-47.79
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C1	REAL250004991673	1	38	0.0	-46.50	316.49	-0.64	-47.14
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991674	0	38	0.0	-42.81	317.88	-0.52	-43.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250004991675	0	36	0.0	-41.06	303.17	0.11	-40.95
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991676	0	38	0.0	-43.32	317.88	-0.52	-43.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)=C1	REAL250004991677	0	39	0.0	-38.74	319.83	0.86	-37.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=C1	REAL250004991678	0	37	0.0	-72.06	314.25	-0.43	-72.49
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCCC1	REAL250004991679	0	39	0.0	-46.17	316.80	0.71	-45.46
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=C1	REAL250004991680	0	37	0.0	-46.38	308.07	0.52	-45.86
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004991682	0	34	0.0	-47.33	293.40	-0.46	-47.79
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=C1	REAL250004991683	0	37	0.0	-45.00	308.51	0.13	-44.87
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991684	1	36	0.0	-46.09	313.11	-0.84	-46.93
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991685	0	41	0.0	-42.97	339.38	0.26	-42.71
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991686	0	41	0.0	-43.40	339.38	0.26	-43.14
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)=C1	REAL250004991687	0	39	0.0	-59.63	326.21	0.84	-58.79
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C1	REAL250004991688	0	36	0.0	-53.19	302.86	-0.22	-53.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=C1	REAL250004991689	0	37	0.0	-71.17	308.08	0.68	-70.49
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004991690	0	35	0.0	-68.06	295.97	-1.49	-69.55
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991691	0	41	0.0	-67.05	326.34	-0.73	-67.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)=C1	REAL250004991692	0	39	0.0	-59.02	318.96	0.02	-59.00
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004991693	0	33	0.0	-48.98	290.41	-1.63	-50.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004991694	0	35	0.0	-61.15	294.30	-1.62	-62.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004991695	0	34	0.0	-77.85	298.10	-1.11	-78.96
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250004991696	0	36	0.0	-46.07	304.94	-0.66	-46.73
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])=C1	REAL250004991697	0	41	0.0	-45.93	325.27	0.18	-45.75
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=C1	REAL250004991698	1	36	0.0	-51.90	321.17	-0.87	-52.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)=C1	REAL250004991699	0	39	0.0	-67.39	318.76	-0.48	-67.87
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC[NH2+]1	REAL250004991700	0	39	0.0	-44.88	317.75	0.98	-43.90
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)C1	REAL250004991701	0	36	0.0	-60.12	308.16	0.03	-60.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=C1	REAL250004991702	0	33	0.0	-76.72	303.03	-1.77	-78.49
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991704	0	36	0.0	-69.28	308.47	-2.13	-71.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250004991705	0	36	0.0	-60.43	308.91	-0.85	-61.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=C1	REAL250004991706	0	37	0.0	-81.81	318.99	-0.39	-82.20
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991707	0	39	0.0	-56.68	319.74	0.52	-56.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250004991708	0	36	0.0	-70.39	308.33	-0.95	-71.34
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])=C1	REAL250004991709	0	37	0.0	-56.41	315.58	-2.83	-59.24
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004991710	0	36	0.0	-40.78	298.98	-0.90	-41.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004991711	0	39	0.0	-68.16	322.48	-0.52	-68.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])=C1	REAL250004991712	0	39	0.0	-48.03	311.61	-0.44	-48.47
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004991713	0	39	0.0	-58.26	315.96	-0.69	-58.95
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004991714	0	39	0.0	-68.90	323.41	-0.41	-69.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)=C1	REAL250004991715	0	39	0.0	-63.02	322.86	0.56	-62.46
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004991716	0	33	0.0	-57.77	287.19	-1.51	-59.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])=C1	REAL250004991717	0	37	0.0	-60.44	309.53	-1.43	-61.87
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004991718	0	34	0.0	-43.64	292.46	0.03	-43.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250004991719	0	34	0.0	-46.47	290.05	-1.69	-48.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)=C1	REAL250004991720	0	39	0.0	-53.51	335.88	1.34	-52.17
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=C1	REAL250004991721	1	32	0.0	-57.90	293.65	-5.28	-63.18
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250004991722	0	34	0.0	-45.65	287.54	-0.32	-45.97
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)=C1	REAL250004991723	0	39	0.0	-54.46	323.35	0.42	-54.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=C1	REAL250004991724	0	37	0.0	-37.72	299.40	1.08	-36.64
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=C1	REAL250004991725	0	37	0.0	-59.11	302.23	-0.02	-59.13
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=C1	REAL250004991726	0	37	0.0	-45.15	308.76	0.63	-44.52
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004991727	0	33	0.0	-42.06	282.96	-0.72	-42.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250004991728	0	36	0.0	-65.42	301.87	-0.15	-65.57
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004991731	0	32	0.0	-65.99	282.29	-2.14	-68.13
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004991732	0	36	0.0	-59.17	301.76	-0.16	-59.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004991733	1	35	0.0	-45.52	294.92	-1.22	-46.74
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C1	REAL250004991734	1	38	0.0	-45.09	317.45	-0.90	-45.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004991735	0	35	0.0	-71.15	303.79	-1.35	-72.50
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991737	1	32	0.0	-44.85	278.79	-2.16	-47.01
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991739	0	41	0.0	-42.73	334.69	1.13	-41.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])=C1	REAL250004991740	0	41	0.0	-75.20	346.79	0.21	-74.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004991742	1	36	0.0	-49.56	302.69	-1.08	-50.64
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250004991743	0	38	0.0	-73.03	325.29	-0.57	-73.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)=C1	REAL250004991745	0	39	0.0	-63.55	319.53	0.59	-62.96
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991746	0	32	0.0	-55.63	282.53	-1.07	-56.70
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250004991747	0	34	0.0	-42.90	293.01	-0.09	-42.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250004991748	1	36	0.0	-46.71	304.79	-0.60	-47.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004991749	0	32	0.0	-43.56	277.94	-2.08	-45.64
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991750	1	38	0.0	-46.41	315.48	-0.84	-47.25
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004991751	0	33	0.0	-57.88	284.00	-0.95	-58.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250004991752	0	33	0.0	-65.96	298.20	-5.07	-71.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)=C1	REAL250004991753	0	38	0.0	-63.09	315.28	-2.25	-65.34
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004991754	0	36	0.0	-42.07	314.32	0.80	-41.27
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)=C1	REAL250004991755	0	39	0.0	-60.95	315.96	-0.65	-61.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004991756	0	36	0.0	-52.27	314.19	0.50	-51.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004991757	0	35	0.0	-40.02	299.83	-0.24	-40.26
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=C1	REAL250004991758	0	38	0.0	-52.37	321.38	0.32	-52.05
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004991759	0	33	0.0	-40.01	292.65	-0.05	-40.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250004991760	0	36	0.0	-40.56	301.83	0.10	-40.46
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991761	0	32	0.0	-42.33	277.85	-1.12	-43.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004991762	1	35	0.0	-45.79	294.00	-1.54	-47.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004991763	0	33	0.0	-43.09	284.13	-0.79	-43.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250004991764	0	36	0.0	-40.72	301.85	0.10	-40.62
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004991765	1	35	0.0	-45.46	293.60	-1.56	-47.02
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991766	1	38	0.0	-45.26	312.92	-0.59	-45.85
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250004991767	0	34	0.0	-69.54	295.89	-0.11	-69.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004991768	0	36	0.0	-40.02	303.39	0.17	-39.85
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250004991769	0	34	0.0	-62.04	293.95	-1.33	-63.37
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991770	0	32	0.0	-42.01	282.65	-0.77	-42.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004991771	0	33	0.0	-65.57	287.14	-1.74	-67.31
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991772	1	35	0.0	-45.69	300.30	-1.40	-47.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250004991773	1	31	0.0	-41.46	284.73	-0.91	-42.37
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991774	1	36	0.0	-47.43	312.47	-3.10	-50.53
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991775	0	32	0.0	-42.34	277.85	-1.12	-43.46
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991776	1	38	0.0	-45.69	321.80	-0.62	-46.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)=C1	REAL250004991777	0	39	0.0	-66.01	319.53	0.57	-65.44
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004991778	0	32	0.0	-61.49	278.18	-2.25	-63.74
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)=C1	REAL250004991779	0	39	0.0	-55.04	315.59	0.24	-54.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)=C1	REAL250004991780	0	39	0.0	-44.92	315.55	0.49	-44.43
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C1	REAL250004991781	0	36	0.0	-56.35	302.41	-0.43	-56.78
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC[NH2+]C1	REAL250004991782	0	39	0.0	-49.45	317.02	0.84	-48.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004991783	0	32	0.0	-43.56	277.94	-2.08	-45.64
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004991784	0	32	0.0	-43.99	277.94	-2.08	-46.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)=C1	REAL250004991785	0	39	0.0	-76.59	322.48	-0.49	-77.08
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)=C1	REAL250004991786	0	39	0.0	-60.94	315.94	-0.65	-61.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C1	REAL250004991787	0	38	0.0	-41.21	310.54	-0.67	-41.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004991789	1	33	0.0	-48.98	284.54	-1.61	-50.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=C1	REAL250004991790	1	34	0.0	-40.46	293.02	-2.28	-42.74
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250004991791	0	36	0.0	-44.74	302.31	-0.17	-44.91
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)=C1	REAL250004991792	0	37	0.0	-40.87	310.91	-1.54	-42.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=C1	REAL250004991793	1	34	0.0	-40.54	293.01	-2.28	-42.82
CC1=CN=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004991795	0	33	0.0	-62.23	294.59	-2.46	-64.69
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250004991796	0	38	0.0	-62.28	316.65	-0.97	-63.25
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004991797	0	35	0.0	-64.66	300.26	-1.41	-66.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)=C1	REAL250004991798	0	39	0.0	-39.44	313.88	0.53	-38.91
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004991799	0	35	0.0	-59.60	292.85	-1.76	-61.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=C1	REAL250004991800	0	33	0.0	-79.04	302.73	-1.76	-80.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=C1	REAL250004991801	0	37	0.0	-44.20	308.51	0.04	-44.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C1	REAL250004991802	0	33	0.0	-56.01	289.14	-0.89	-56.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)=C1	REAL250004991803	0	38	0.0	-60.55	314.84	-2.56	-63.11
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991804	1	32	0.0	-45.13	278.80	-2.16	-47.29
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004991805	0	36	0.0	-42.08	303.68	-0.33	-42.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=C1	REAL250004991807	0	37	0.0	-59.75	313.82	0.22	-59.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C1	REAL250004991809	0	38	0.0	-68.78	307.23	-0.93	-69.71
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=C1	REAL250004991810	0	37	0.0	-55.07	313.00	0.43	-54.64
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004991811	0	33	0.0	-54.95	285.54	-1.20	-56.15
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991812	0	33	0.0	-64.02	290.89	-2.67	-66.69
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991813	0	31	0.0	-43.98	288.40	-0.27	-44.25
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991816	1	41	0.0	-45.09	335.68	-0.24	-45.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=C1	REAL250004991817	0	38	0.0	-41.40	321.94	0.68	-40.72
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC1	REAL250004991818	0	36	0.0	-46.02	300.41	0.10	-45.92
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991819	0	35	0.0	-40.65	299.54	-0.28	-40.93
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991820	0	38	0.0	-40.35	321.04	0.48	-39.87
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C1	REAL250004991821	0	36	0.0	-38.54	309.52	0.45	-38.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)=C1	REAL250004991822	0	37	0.0	-69.00	313.81	-0.81	-69.81
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)=C1	REAL250004991823	0	39	0.0	-57.22	318.23	0.46	-56.76
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004991824	0	36	0.0	-64.11	303.29	-0.11	-64.22
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250004991825	0	34	0.0	-62.03	293.94	-1.33	-63.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004991827	0	36	0.0	-44.88	302.76	-0.96	-45.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)=C1	REAL250004991828	0	37	0.0	-47.19	307.96	-1.69	-48.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004991829	1	36	0.0	-45.12	310.23	-0.60	-45.72
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)=C1	REAL250004991830	0	39	0.0	-66.93	326.25	0.61	-66.32
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991832	1	39	0.0	-46.33	334.61	-0.06	-46.39
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250004991833	0	34	0.0	-62.79	293.95	-1.33	-64.12
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)=C1	REAL250004991834	0	41	0.0	-41.12	326.45	-0.27	-41.39
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)=C1	REAL250004991835	0	39	0.0	-52.18	316.67	0.30	-51.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004991836	1	36	0.0	-48.17	301.02	-0.78	-48.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991837	0	35	0.0	-56.45	299.92	-0.39	-56.84
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991838	0	35	0.0	-43.49	294.12	-0.41	-43.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004991839	0	33	0.0	-64.99	286.53	-1.76	-66.75
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)=C1	REAL250004991840	0	39	0.0	-46.74	314.62	0.65	-46.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004991841	0	35	0.0	-62.68	294.47	-1.63	-64.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)=C1	REAL250004991843	0	39	0.0	-67.04	312.68	0.59	-66.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)=C1	REAL250004991844	0	39	0.0	-41.10	323.18	0.65	-40.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)=C1	REAL250004991845	0	39	0.0	-55.11	312.90	0.38	-54.73
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991846	0	38	0.0	-66.14	325.52	0.51	-65.63
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)=C1	REAL250004991847	1	41	0.0	-45.86	339.37	-0.09	-45.95
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])=C1	REAL250004991848	0	39	0.0	-61.91	324.15	-0.47	-62.38
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)=C1	REAL250004991849	0	41	0.0	-41.65	326.44	-0.28	-41.93
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250004991850	1	31	0.0	-39.49	282.84	-0.91	-40.40
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C1	REAL250004991851	0	36	0.0	-43.95	298.76	-0.08	-44.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)=C1	REAL250004991853	1	39	0.0	-49.47	322.52	-0.41	-49.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)=C1	REAL250004991854	1	37	0.0	-52.49	306.80	-2.54	-55.03
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991855	0	41	0.0	-42.98	331.04	-0.14	-43.12
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250004991856	0	34	0.0	-41.23	290.05	-3.52	-44.75
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)=C1	REAL250004991857	1	35	0.0	-53.02	293.00	-0.94	-53.96
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991858	0	36	0.0	-41.91	310.83	-2.96	-44.87
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=C1	REAL250004991859	0	37	0.0	-58.46	310.63	0.60	-57.86
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004991860	1	33	0.0	-48.39	286.35	-1.44	-49.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)=C1	REAL250004991861	1	39	0.0	-50.24	316.86	-0.46	-50.70
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)=C1	REAL250004991862	0	39	0.0	-53.50	316.61	-0.01	-53.51
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)=C1	REAL250004991864	0	37	0.0	-62.99	307.29	-1.94	-64.93
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004991865	0	35	0.0	-67.73	299.46	-1.63	-69.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)=C1	REAL250004991866	0	39	0.0	-59.06	326.19	0.90	-58.16
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991867	0	32	0.0	-42.39	277.85	-1.11	-43.50
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004991868	0	33	0.0	-47.83	290.76	-0.63	-48.46
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991869	1	38	0.0	-45.63	321.79	-0.62	-46.25
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)=C1	REAL250004991871	1	37	0.0	-48.85	311.84	-4.43	-53.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)=C1	REAL250004991873	0	35	0.0	-43.71	300.26	-2.29	-46.00
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004991874	0	36	0.0	-68.63	304.22	-1.14	-69.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004991875	0	31	0.0	-64.49	277.99	-1.02	-65.51
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250004991876	0	34	0.0	-63.40	293.18	-0.10	-63.50
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991877	1	33	0.0	-45.27	292.04	-1.63	-46.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250004991880	0	36	0.0	-57.75	301.88	-0.20	-57.95
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)=C1	REAL250004991881	0	37	0.0	-68.32	319.34	-0.39	-68.71
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=C1	REAL250004991882	0	33	0.0	-53.53	299.13	-1.83	-55.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)=C1	REAL250004991883	0	39	0.0	-60.14	322.59	0.43	-59.71
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)=C1	REAL250004991885	0	39	0.0	-43.63	312.02	0.66	-42.97
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)=C1	REAL250004991886	0	39	0.0	-59.48	322.59	0.44	-59.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=C1	REAL250004991887	0	33	0.0	-73.94	305.32	-1.56	-75.50
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250004991888	0	36	0.0	-42.06	303.69	-0.33	-42.39
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250004991889	0	36	0.0	-41.84	307.88	-0.54	-42.38
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)=C1	REAL250004991890	0	39	0.0	-43.72	316.67	0.68	-43.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=C1	REAL250004991891	0	33	0.0	-51.14	297.51	-1.89	-53.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)=C1	REAL250004991892	0	39	0.0	-45.48	315.64	0.45	-45.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=C1	REAL250004991893	1	38	0.0	-45.95	308.19	-0.99	-46.94
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)=C1	REAL250004991894	0	39	0.0	-45.50	315.63	0.44	-45.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C1	REAL250004991895	0	36	0.0	-66.84	315.54	-2.75	-69.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=C1	REAL250004991896	0	37	0.0	-43.51	311.75	0.69	-42.82
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)=C1	REAL250004991898	0	37	0.0	-67.37	319.16	-0.43	-67.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C1	REAL250004991899	0	36	0.0	-65.86	311.23	-0.94	-66.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004991900	0	39	0.0	-72.36	330.06	-0.17	-72.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250004991901	0	36	0.0	-69.95	307.93	-1.02	-70.97
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004991902	0	36	0.0	-51.86	303.11	-1.20	-53.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)=C1	REAL250004991903	0	39	0.0	-38.09	322.85	0.81	-37.28
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991904	0	38	0.0	-63.14	318.71	-0.61	-63.75
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250004991905	0	36	0.0	-63.10	309.18	-0.70	-63.80
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991906	0	35	0.0	-53.37	304.21	-0.22	-53.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004991907	0	39	0.0	-68.16	322.48	-0.52	-68.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)=C1	REAL250004991909	0	39	0.0	-55.88	321.40	0.32	-55.56
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004991910	0	39	0.0	-41.15	324.30	0.38	-40.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)=C1	REAL250004991911	0	39	0.0	-41.11	324.27	0.38	-40.73
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)=C1	REAL250004991912	0	37	0.0	-46.74	311.25	-2.32	-49.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004991913	1	34	0.0	-47.91	294.63	-1.15	-49.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004991914	0	32	0.0	-66.59	288.76	-2.10	-68.69
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)=C1	REAL250004991915	0	41	0.0	-56.27	331.86	0.23	-56.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)=C1	REAL250004991916	1	39	0.0	-46.52	321.77	-0.10	-46.62
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)=C1	REAL250004991918	0	39	0.0	-67.01	322.77	-0.64	-67.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004991919	0	39	0.0	-41.11	324.28	0.34	-40.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)=C1	REAL250004991920	0	37	0.0	-66.30	316.09	-2.72	-69.02
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991921	0	36	0.0	-53.00	317.01	0.33	-52.67
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)=C1	REAL250004991922	0	39	0.0	-66.02	319.53	0.57	-65.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)=C1	REAL250004991923	1	41	0.0	-43.51	328.59	-0.17	-43.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)=C1	REAL250004991924	0	39	0.0	-68.26	322.47	-0.51	-68.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=C1	REAL250004991926	1	32	0.0	-82.97	297.23	-2.54	-85.51
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004991927	0	36	0.0	-57.16	302.00	-0.95	-58.11
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004991928	0	34	0.0	-68.14	299.40	-1.04	-69.18
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)=C1	REAL250004991931	0	41	0.0	-43.35	335.05	0.00	-43.35
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)=C1	REAL250004991932	0	37	0.0	-48.59	308.21	-0.79	-49.38
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=C1	REAL250004991933	0	33	0.0	-68.45	301.48	-3.65	-72.10
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=C1	REAL250004991933	1	33	0.0	-84.97	301.38	-3.65	-88.62
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)=C1	REAL250004991934	0	39	0.0	-38.71	319.83	0.87	-37.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C1	REAL250004991936	0	38	0.0	-41.66	310.13	-0.65	-42.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C1	REAL250004991937	0	38	0.0	-42.44	313.03	-0.76	-43.20
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)=C1	REAL250004991938	0	39	0.0	-38.70	319.81	0.87	-37.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=C1	REAL250004991939	0	37	0.0	-46.06	315.24	0.02	-46.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)=C1	REAL250004991940	0	41	0.0	-42.82	335.04	0.00	-42.82
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)=C1	REAL250004991941	0	39	0.0	-65.98	319.53	0.58	-65.40
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=C1	REAL250004991943	0	37	0.0	-64.77	312.58	0.35	-64.42
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])=C1	REAL250004991944	0	37	0.0	-45.19	302.80	-2.72	-47.91
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991945	0	35	0.0	-42.61	296.38	-1.29	-43.90
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991946	0	35	0.0	-43.08	296.39	-1.29	-44.37
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004991947	0	36	0.0	-51.29	303.88	-1.17	-52.46
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)=C1	REAL250004991948	0	35	0.0	-74.17	305.54	-3.35	-77.52
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991951	1	35	0.0	-45.69	300.30	-1.40	-47.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)=C1	REAL250004991952	0	39	0.0	-54.69	317.90	0.22	-54.47
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=C1	REAL250004991953	0	35	0.0	-67.10	300.39	-1.49	-68.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250004991954	0	36	0.0	-47.58	304.11	-0.70	-48.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004991955	0	30	0.0	-63.24	271.14	-2.18	-65.42
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=C1	REAL250004991956	0	37	0.0	-56.95	309.80	-0.81	-57.76
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=C1	REAL250004991957	0	37	0.0	-70.74	308.91	0.22	-70.52
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)=C1	REAL250004991958	0	37	0.0	-68.91	315.49	-2.79	-71.70
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=C1	REAL250004991959	0	37	0.0	-68.58	308.03	0.56	-68.02
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250004991960	0	36	0.0	-65.63	306.37	-1.21	-66.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=C1	REAL250004991961	0	37	0.0	-68.90	316.13	-0.29	-69.19
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)=C1	REAL250004991962	0	39	0.0	-54.12	319.12	0.18	-53.94
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)=C1	REAL250004991963	0	39	0.0	-62.70	324.73	-0.64	-63.34
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=C1	REAL250004991964	0	37	0.0	-50.96	309.15	0.18	-50.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=C1	REAL250004991965	0	37	0.0	-55.36	313.27	0.29	-55.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250004991966	0	34	0.0	-75.17	298.15	-1.00	-76.17
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250004991967	0	34	0.0	-58.54	293.38	-0.30	-58.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)=C1	REAL250004991968	1	37	0.0	-39.98	310.31	-1.33	-41.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=C1	REAL250004991969	0	37	0.0	-41.41	305.50	0.35	-41.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C1	REAL250004991970	0	36	0.0	-57.14	304.33	-0.24	-57.38
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991971	1	36	0.0	-43.43	300.22	-2.09	-45.52
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991972	1	36	0.0	-45.55	301.20	-2.11	-47.66
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991973	0	36	0.0	-43.16	301.63	-1.73	-44.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004991974	0	34	0.0	-39.67	286.18	-1.12	-40.79
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991975	0	36	0.0	-43.02	301.63	-1.73	-44.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004991976	0	38	0.0	-58.32	307.40	-1.08	-59.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004991977	0	37	0.0	-37.01	302.58	-0.31	-37.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004991978	0	35	0.0	-68.62	297.06	-1.63	-70.25
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCCC1	REAL250004991979	0	37	0.0	-44.92	300.59	-0.54	-45.46
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004991980	0	35	0.0	-47.07	292.30	-0.83	-47.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004991982	0	32	0.0	-44.77	276.23	-1.65	-46.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004991983	0	35	0.0	-42.87	291.92	-1.06	-43.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004991984	0	38	0.0	-62.92	309.09	-0.16	-63.08
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991985	1	34	0.0	-47.09	296.86	-2.05	-49.14
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991986	0	39	0.0	-43.39	323.13	-0.95	-44.34
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991987	0	39	0.0	-43.14	323.13	-0.95	-44.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004991988	0	37	0.0	-58.82	309.96	-0.37	-59.19
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991989	0	34	0.0	-56.55	284.18	-1.61	-58.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004991990	0	35	0.0	-70.66	291.86	-0.54	-71.20
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991991	0	33	0.0	-67.01	279.71	-2.71	-69.72
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991992	0	39	0.0	-49.72	309.89	-1.99	-51.71
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004991993	0	37	0.0	-50.52	303.07	-1.22	-51.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004991994	1	37	0.0	-58.31	326.40	-1.31	-59.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004991995	0	31	0.0	-47.55	274.22	-2.89	-50.44
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991996	0	33	0.0	-60.81	274.41	-2.94	-63.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004991997	0	32	0.0	-74.53	281.88	-2.35	-76.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004991998	0	34	0.0	-44.17	288.86	-1.87	-46.04
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)[NH3+]	REAL250004991999	0	39	0.0	-62.21	309.69	-1.22	-63.43
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004992000	1	34	0.0	-52.95	304.91	-2.09	-55.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004992001	0	37	0.0	-65.10	302.57	-1.69	-66.79
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004992002	0	38	0.0	-49.24	315.25	-0.05	-49.29
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC[NH2+]1	REAL250004992003	0	37	0.0	-45.55	301.51	-0.23	-45.78
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992004	0	34	0.0	-57.95	292.39	-1.14	-59.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004992005	0	31	0.0	-75.18	286.79	-2.99	-78.17
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992007	0	34	0.0	-68.49	292.22	-3.33	-71.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004992008	0	34	0.0	-58.75	292.76	-2.08	-60.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004992009	0	35	0.0	-78.00	301.96	-1.58	-79.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004992010	1	38	0.0	-49.30	314.56	-0.93	-50.23
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004992011	0	36	0.0	-77.12	314.43	0.00	-77.12
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992012	0	37	0.0	-55.51	308.78	-0.60	-56.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004992013	0	34	0.0	-67.73	292.12	-2.17	-69.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004992014	0	34	0.0	-50.62	290.63	-1.42	-52.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004992015	0	35	0.0	-57.63	298.22	-3.98	-61.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004992017	0	34	0.0	-39.50	282.72	-2.14	-41.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004992018	0	37	0.0	-65.22	305.24	-1.68	-66.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004992019	0	37	0.0	-45.49	294.38	-1.61	-47.10
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004992020	0	37	0.0	-56.05	298.72	-1.87	-57.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004992021	0	37	0.0	-65.55	307.08	-1.60	-67.15
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC[NH2+]1	REAL250004992022	0	37	0.0	-59.77	305.63	-0.62	-60.39
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004992023	0	31	0.0	-55.83	270.96	-2.72	-58.55
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004992024	0	36	0.0	-56.68	297.63	-0.62	-57.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004992025	0	38	0.0	-36.05	318.94	0.22	-35.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004992026	0	38	0.0	-46.03	310.84	-0.74	-46.77
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004992027	0	35	0.0	-59.21	292.39	-2.61	-61.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004992028	0	32	0.0	-43.23	272.76	-1.52	-44.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004992029	0	38	0.0	-69.56	320.45	-0.02	-69.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004992030	0	32	0.0	-43.29	272.75	-2.86	-46.15
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)OC(C[NH3+])=C1	REAL250004992032	0	34	0.0	-75.84	304.41	-2.30	-78.14
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004992033	0	34	0.0	-45.25	297.65	-2.83	-48.08
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004992034	0	37	0.0	-53.46	319.63	0.12	-53.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004992035	0	38	0.0	-55.81	317.11	-0.07	-55.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004992036	1	30	0.0	-55.97	277.44	-6.51	-62.48
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004992037	0	31	0.0	-57.72	281.40	-2.56	-60.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004992038	0	38	0.0	-54.83	306.34	-0.37	-55.20
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992039	0	38	0.0	-57.90	322.04	-0.11	-58.01
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004992040	0	32	0.0	-39.97	269.61	-1.40	-41.37
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992041	0	37	0.0	-54.09	308.75	-0.84	-54.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004992042	0	35	0.0	-34.90	282.16	-0.09	-34.99
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004992043	0	35	0.0	-56.49	286.05	-1.25	-57.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004992044	0	35	0.0	-47.29	293.90	-0.64	-47.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004992045	0	31	0.0	-40.44	266.73	-1.94	-42.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004992046	0	34	0.0	-64.31	285.61	-1.36	-65.67
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004992049	0	34	0.0	-83.61	303.54	-1.06	-84.67
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004992050	0	34	0.0	-57.07	285.54	-1.39	-58.46
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992051	1	33	0.0	-46.13	278.65	-2.44	-48.57
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992052	1	36	0.0	-45.63	301.20	-2.12	-47.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004992053	0	33	0.0	-69.74	287.53	-2.57	-72.31
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992056	0	39	0.0	-42.42	314.13	-0.31	-42.73
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004992058	0	39	0.0	-73.06	330.53	-1.01	-74.07
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004992060	1	34	0.0	-47.84	286.47	-2.31	-50.15
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004992061	0	34	0.0	-73.55	303.59	-1.09	-74.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004992062	0	36	0.0	-71.16	309.03	-1.79	-72.95
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004992067	0	37	0.0	-62.23	303.28	-0.62	-62.85
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004992068	0	32	0.0	-41.07	275.78	-1.26	-42.33
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004992069	1	34	0.0	-45.55	286.13	-1.77	-47.32
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992070	1	36	0.0	-47.62	299.22	-2.04	-49.66
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004992071	0	31	0.0	-52.91	266.78	-2.14	-55.05
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004992072	0	38	0.0	-63.17	312.47	0.00	-63.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004992073	0	31	0.0	-64.78	281.95	-6.29	-71.07
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004992074	0	36	0.0	-61.88	299.03	-3.46	-65.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004992075	0	34	0.0	-43.00	299.48	-0.49	-43.49
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004992076	0	37	0.0	-58.25	299.73	-1.88	-60.13
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004992077	0	34	0.0	-52.33	299.35	-0.78	-53.11
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992079	0	33	0.0	-40.63	283.57	-1.47	-42.10
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992080	0	36	0.0	-52.12	305.12	-0.90	-53.02
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004992081	0	31	0.0	-40.60	276.39	-1.26	-41.86
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004992082	0	34	0.0	-39.27	285.64	-1.12	-40.39
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992083	1	34	0.0	-47.53	307.32	-2.15	-49.68
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992084	1	33	0.0	-44.15	278.70	-2.45	-46.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004992085	0	31	0.0	-43.30	267.86	-2.00	-45.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004992087	0	34	0.0	-39.21	285.67	-1.12	-40.33
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992088	1	34	0.0	-47.20	307.32	-2.15	-49.35
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992089	1	33	0.0	-44.11	277.40	-2.77	-46.88
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992090	1	36	0.0	-44.21	295.69	-1.77	-45.98
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004992091	0	32	0.0	-68.99	280.73	-1.40	-70.39
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004992092	0	34	0.0	-39.17	286.96	-1.10	-40.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004992093	0	32	0.0	-60.28	277.73	-2.55	-62.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004992094	0	31	0.0	-63.31	270.94	-2.95	-66.26
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992095	1	33	0.0	-45.80	284.05	-2.61	-48.41
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004992096	1	29	0.0	-40.09	268.52	-2.10	-42.19
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992097	1	34	0.0	-48.47	296.22	-4.31	-52.78
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992098	1	36	0.0	-45.79	305.54	-1.83	-47.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004992100	0	37	0.0	-63.20	303.32	-0.65	-63.85
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004992101	0	37	0.0	-52.76	299.38	-0.98	-53.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004992102	0	37	0.0	-43.44	299.36	-0.73	-44.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004992103	0	34	0.0	-51.71	285.83	-1.64	-53.35
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC[NH2+]C1	REAL250004992104	0	37	0.0	-53.34	299.71	-0.31	-53.65
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004992106	0	37	0.0	-72.92	305.24	-1.67	-74.59
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004992107	0	37	0.0	-58.67	299.70	-1.86	-60.53
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992108	0	36	0.0	-41.32	293.88	-1.87	-43.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004992110	1	31	0.0	-46.98	268.28	-2.81	-49.79
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004992111	1	32	0.0	-39.18	275.78	-3.46	-42.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004992112	0	34	0.0	-42.59	286.10	-1.39	-43.98
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004992113	0	35	0.0	-41.08	294.65	-2.74	-43.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004992114	1	32	0.0	-39.15	275.77	-3.47	-42.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004992116	0	31	0.0	-61.07	278.34	-3.68	-64.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004992117	0	36	0.0	-62.29	300.40	-2.19	-64.48
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992118	0	33	0.0	-63.82	284.00	-2.63	-66.45
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC[NH2+]1	REAL250004992119	0	38	0.0	-41.01	315.49	0.41	-40.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004992120	0	37	0.0	-37.74	296.64	-0.65	-38.39
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004992121	0	33	0.0	-59.42	276.60	-2.98	-62.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004992123	0	31	0.0	-75.41	286.52	-2.99	-78.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004992124	0	35	0.0	-42.49	292.18	-1.20	-43.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004992125	0	31	0.0	-55.23	273.59	-2.11	-57.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004992126	0	36	0.0	-60.67	298.59	-3.78	-64.45
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004992127	0	34	0.0	-41.83	287.44	-1.55	-43.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004992130	0	35	0.0	-56.93	296.59	-0.97	-57.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004992132	0	36	0.0	-67.78	290.98	-2.14	-69.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004992133	0	35	0.0	-64.47	298.09	-0.78	-65.25
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004992134	0	31	0.0	-52.80	269.34	-2.43	-55.23
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992135	0	31	0.0	-61.51	274.69	-3.89	-65.40
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992136	0	29	0.0	-44.58	272.15	-1.48	-46.06
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004992137	0	38	0.0	-44.18	314.87	1.00	-43.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004992138	0	32	0.0	-65.39	293.92	-3.88	-69.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004992142	0	38	0.0	-60.17	317.41	-2.42	-62.59
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992143	1	39	0.0	-45.04	319.43	-1.45	-46.49
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992144	0	36	0.0	-42.07	305.69	-0.54	-42.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004992145	0	34	0.0	-44.35	284.27	-1.15	-45.50
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992146	0	33	0.0	-41.10	283.28	-1.48	-42.58
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992147	0	36	0.0	-40.76	304.78	-0.71	-41.47
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992148	0	34	0.0	-38.92	293.27	-0.76	-39.68
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004992149	0	35	0.0	-66.27	297.61	-2.02	-68.29
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992150	0	37	0.0	-54.86	302.02	-0.77	-55.63
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004992151	0	33	0.0	-82.26	303.14	-4.71	-86.97
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004992152	0	34	0.0	-61.38	286.05	-1.30	-62.68
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004992153	0	32	0.0	-62.45	277.66	-2.54	-64.99
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004992155	0	34	0.0	-43.80	285.52	-2.15	-45.95
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004992156	0	35	0.0	-45.86	291.69	-2.91	-48.77
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004992157	1	34	0.0	-46.04	293.98	-1.82	-47.86
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004992158	0	37	0.0	-63.90	309.48	-0.60	-64.50
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992160	1	37	0.0	-46.49	318.36	-1.26	-47.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004992161	0	32	0.0	-59.98	277.72	-2.56	-62.54
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004992162	0	39	0.0	-41.44	310.19	-1.50	-42.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004992163	0	37	0.0	-48.83	299.33	-0.89	-49.72
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004992164	1	34	0.0	-47.15	290.42	-2.04	-49.19
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992165	0	33	0.0	-56.05	283.66	-1.60	-57.65
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992167	0	33	0.0	-42.36	280.46	-1.59	-43.95
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004992168	0	31	0.0	-63.71	270.27	-2.98	-66.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004992169	0	37	0.0	-44.52	298.40	-0.58	-45.10
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004992170	0	33	0.0	-62.01	278.22	-2.85	-64.86
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004992172	0	34	0.0	-43.64	295.02	-0.96	-44.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004992173	0	37	0.0	-65.29	295.89	-0.87	-66.16
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992174	0	37	0.0	-39.56	305.96	-0.53	-40.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004992175	0	37	0.0	-52.77	295.65	-0.79	-53.56
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004992176	0	33	0.0	-66.64	298.88	-2.92	-69.56
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992177	0	36	0.0	-64.61	309.27	-0.69	-65.30
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992180	1	39	0.0	-46.00	323.11	-1.31	-47.31
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004992181	0	37	0.0	-61.43	306.00	-1.61	-63.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004992182	0	38	0.0	-38.30	302.34	-0.21	-38.51
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004992183	0	39	0.0	-40.20	310.23	-1.50	-41.70
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004992184	1	29	0.0	-38.41	265.59	-2.09	-40.50
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992185	0	34	0.0	-42.02	281.52	-1.26	-43.28
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992187	1	37	0.0	-48.19	305.19	-1.69	-49.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004992188	1	35	0.0	-51.02	290.60	-3.77	-54.79
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992189	0	39	0.0	-42.70	314.80	-1.35	-44.05
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004992191	0	32	0.0	-38.71	272.77	-4.70	-43.41
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004992192	1	33	0.0	-55.91	285.57	-3.03	-58.94
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992193	0	34	0.0	-41.73	294.58	-4.17	-45.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004992194	0	35	0.0	-55.78	294.42	-0.62	-56.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004992195	1	31	0.0	-44.35	273.28	-2.49	-46.84
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992196	1	37	0.0	-53.35	300.59	-1.66	-55.01
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992197	0	37	0.0	-58.14	301.95	-1.18	-59.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004992198	0	33	0.0	-42.26	293.39	-4.40	-46.66
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004992199	0	33	0.0	-74.13	298.57	-2.89	-77.02
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004992201	0	35	0.0	-70.58	298.36	-2.89	-73.47
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992202	0	33	0.0	-66.71	283.20	-2.85	-69.56
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004992203	0	38	0.0	-58.78	311.39	-0.59	-59.37
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004992204	0	37	0.0	-58.22	309.94	-0.31	-58.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004992205	0	31	0.0	-45.18	271.35	-1.36	-46.54
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992206	1	36	0.0	-45.78	305.55	-1.82	-47.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004992208	1	35	0.0	-46.67	294.61	-5.62	-52.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004992210	0	33	0.0	-42.47	284.03	-3.52	-45.99
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004992211	0	34	0.0	-64.56	287.36	-2.37	-66.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004992212	0	29	0.0	-61.96	261.78	-2.25	-64.21
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004992214	0	32	0.0	-60.65	276.97	-1.33	-61.98
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992215	1	31	0.0	-43.43	276.86	-2.85	-46.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004992217	0	38	0.0	-42.11	298.00	-1.04	-43.15
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004992219	0	34	0.0	-57.28	285.54	-1.39	-58.67
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004992220	0	35	0.0	-67.48	303.07	-1.60	-69.08
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004992221	0	38	0.0	-59.74	317.46	-0.20	-59.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004992222	0	38	0.0	-41.18	303.22	-0.50	-41.68
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004992223	0	31	0.0	-51.64	282.92	-3.06	-54.70
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004992224	0	38	0.0	-40.73	311.15	-0.20	-40.93
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992225	0	37	0.0	-45.67	300.20	-0.82	-46.49
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004992226	0	38	0.0	-37.81	317.95	0.22	-37.59
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992229	0	37	0.0	-42.26	295.80	-0.57	-42.83
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992230	0	37	0.0	-57.08	305.34	-0.74	-57.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004992231	0	31	0.0	-72.60	289.06	-2.78	-75.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004992232	0	34	0.0	-40.86	291.68	-1.76	-42.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004992233	0	34	0.0	-40.59	291.67	-1.77	-42.36
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004992234	0	34	0.0	-40.64	293.70	-0.98	-41.62
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C[NH2+]1	REAL250004992235	0	37	0.0	-44.76	300.36	-0.71	-45.47
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004992236	0	31	0.0	-49.35	281.26	-3.11	-52.46
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)[NH2+]C1	REAL250004992237	0	37	0.0	-38.81	306.94	-0.61	-39.42
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992238	0	33	0.0	-50.09	298.80	-3.16	-53.25
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992239	1	36	0.0	-48.72	291.93	-2.20	-50.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004992240	0	38	0.0	-39.52	313.62	-0.17	-39.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004992241	0	34	0.0	-43.52	291.13	-1.55	-45.07
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)[NH2+]C1	REAL250004992242	0	37	0.0	-44.18	299.44	-0.78	-44.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004992243	0	34	0.0	-65.64	299.29	-3.97	-69.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004992244	0	35	0.0	-44.52	296.91	-0.59	-45.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004992245	0	38	0.0	-42.68	304.42	-0.44	-43.12
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004992247	0	35	0.0	-65.08	303.06	-1.58	-66.66
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004992248	0	34	0.0	-65.55	294.97	-2.16	-67.71
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004992249	0	37	0.0	-69.11	313.87	-1.40	-70.51
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004992250	0	34	0.0	-66.79	291.72	-2.24	-69.03
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004992251	0	34	0.0	-52.88	286.36	-2.39	-55.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004992253	0	38	0.0	-55.92	319.77	-0.73	-56.65
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)[NH2+]1	REAL250004992254	0	37	0.0	-36.44	305.62	-0.37	-36.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004992255	0	38	0.0	-40.44	300.89	-0.56	-41.00
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004992256	0	38	0.0	-64.05	309.13	-0.10	-64.15
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004992257	0	38	0.0	-59.89	310.40	-0.49	-60.38
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992258	0	36	0.0	-63.19	302.45	-1.82	-65.01
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004992259	0	34	0.0	-63.09	292.94	-1.92	-65.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992260	0	33	0.0	-53.10	287.96	-1.43	-54.53
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004992261	1	38	0.0	-46.13	309.21	-1.15	-47.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004992262	0	37	0.0	-65.22	305.24	-1.68	-66.90
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CC[NH2+]C1	REAL250004992264	0	37	0.0	-52.99	305.94	-0.85	-53.84
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004992265	0	37	0.0	-42.88	309.28	-1.00	-43.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004992266	0	37	0.0	-39.63	308.07	-0.84	-40.47
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004992267	0	35	0.0	-45.72	295.05	-3.56	-49.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004992268	1	32	0.0	-46.44	278.43	-2.37	-48.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004992269	0	30	0.0	-65.61	272.50	-3.32	-68.93
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992270	0	39	0.0	-56.61	315.21	-1.01	-57.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004992271	1	37	0.0	-46.84	301.27	-1.32	-48.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004992273	0	38	0.0	-42.33	309.48	-0.09	-42.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004992274	0	37	0.0	-61.71	305.18	-1.80	-63.51
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992275	1	37	0.0	-48.11	318.07	-3.34	-51.45
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004992276	0	37	0.0	-39.43	307.05	-0.83	-40.26
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004992277	0	35	0.0	-64.95	299.81	-3.93	-68.88
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992278	0	34	0.0	-52.79	300.75	-0.87	-53.66
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004992279	0	37	0.0	-48.76	303.27	-0.65	-49.41
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004992280	1	39	0.0	-43.48	312.34	-1.38	-44.86
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004992281	0	37	0.0	-66.99	307.63	-1.78	-68.77
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004992284	0	33	0.0	-79.91	299.52	-2.99	-82.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004992285	1	30	0.0	-80.63	280.97	-3.75	-84.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004992286	0	34	0.0	-54.76	284.76	-2.13	-56.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004992287	0	38	0.0	-54.23	308.67	-0.01	-54.24
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004992288	0	38	0.0	-43.47	299.56	-1.09	-44.56
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004992289	0	38	0.0	-44.44	314.67	-0.05	-44.49
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004992291	0	32	0.0	-65.17	282.15	-2.21	-67.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004992292	1	35	0.0	-53.78	301.43	-1.47	-55.25
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992294	0	39	0.0	-43.08	318.79	-1.22	-44.30
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004992295	0	35	0.0	-45.62	290.96	-1.96	-47.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004992296	0	31	0.0	-65.60	285.27	-4.87	-70.47
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004992296	1	31	0.0	-81.88	285.17	-4.86	-86.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004992297	0	37	0.0	-38.94	303.57	-0.35	-39.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004992298	0	38	0.0	-66.92	310.61	-0.58	-67.50
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992300	0	36	0.0	-41.32	293.88	-1.87	-43.19
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992301	0	36	0.0	-42.91	296.78	-1.98	-44.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004992302	0	37	0.0	-38.93	303.58	-0.34	-39.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004992303	0	35	0.0	-43.77	299.18	-1.26	-45.03
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992304	0	39	0.0	-44.57	318.67	-1.37	-45.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004992305	0	37	0.0	-65.10	304.68	-0.71	-65.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004992307	0	35	0.0	-65.05	297.50	-0.91	-65.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004992308	0	38	0.0	-55.17	316.53	-0.52	-55.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004992309	0	38	0.0	-57.89	313.19	0.45	-57.44
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004992310	0	35	0.0	-45.66	286.55	-3.93	-49.59
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992311	0	33	0.0	-42.95	280.13	-2.49	-45.44
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992312	0	33	0.0	-42.81	280.14	-2.49	-45.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004992313	0	34	0.0	-49.81	286.64	-2.36	-52.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004992314	1	38	0.0	-46.03	311.45	-0.62	-46.65
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004992315	0	33	0.0	-71.60	289.15	-4.56	-76.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004992318	0	38	0.0	-66.05	314.85	-0.37	-66.42
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992320	0	34	0.0	-65.42	303.06	-3.02	-68.44
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992323	1	33	0.0	-44.33	284.09	-2.61	-46.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004992324	0	37	0.0	-54.24	301.66	-1.00	-55.24
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992325	0	33	0.0	-67.58	287.68	-2.80	-70.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004992326	0	33	0.0	-83.34	302.48	-2.98	-86.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004992327	0	34	0.0	-48.78	287.18	-1.80	-50.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004992328	0	35	0.0	-55.21	292.56	-2.00	-57.21
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004992329	0	35	0.0	-70.21	294.40	-0.98	-71.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004992330	0	35	0.0	-65.62	298.80	-4.01	-69.63
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004992331	0	38	0.0	-69.72	306.60	-1.02	-70.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004992332	0	35	0.0	-65.77	291.80	-0.69	-66.46
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004992333	0	38	0.0	-53.87	308.71	-0.43	-54.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004992334	0	34	0.0	-63.76	290.13	-2.43	-66.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004992335	0	35	0.0	-66.67	300.99	-1.48	-68.15
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004992336	1	32	0.0	-67.20	289.55	-1.79	-68.99
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004992337	0	38	0.0	-66.53	314.90	-1.08	-67.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004992338	0	37	0.0	-55.18	303.65	-1.11	-56.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004992339	0	37	0.0	-62.45	310.71	-1.79	-64.24
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004992340	0	35	0.0	-47.51	292.85	-1.01	-48.52
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004992341	0	38	0.0	-36.24	294.03	0.18	-36.06
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004992342	0	35	0.0	-53.16	296.49	-0.94	-54.10
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004992343	0	34	0.0	-72.15	293.30	-2.14	-74.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004992344	0	34	0.0	-66.31	296.68	-2.11	-68.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004992345	0	32	0.0	-72.38	281.94	-2.23	-74.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004992346	0	38	0.0	-52.35	307.69	-1.27	-53.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004992347	0	32	0.0	-56.26	277.17	-1.54	-57.80
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992349	1	35	0.0	-38.73	293.07	-2.50	-41.23
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004992350	0	35	0.0	-39.76	288.63	-0.84	-40.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004992351	1	38	0.0	-48.51	316.61	-0.65	-49.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004992352	0	34	0.0	-79.16	308.09	-3.19	-82.35
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C[NH2+]1	REAL250004992353	0	34	0.0	-57.72	289.47	-1.53	-59.25
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992354	0	45	0.0	-55.36	347.68	1.79	-53.57
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992355	1	39	0.0	-45.83	312.02	0.79	-45.04
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992356	1	39	0.0	-44.23	312.67	0.54	-43.69
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992357	0	39	0.0	-41.95	313.10	0.89	-41.06
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992358	0	37	0.0	-39.84	298.36	1.54	-38.30
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992359	0	39	0.0	-42.00	313.10	0.89	-41.11
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)CC3CCC3)CC12	REAL250004992360	0	41	0.0	-73.90	319.07	1.59	-72.31
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992361	0	40	0.0	-38.21	314.97	2.27	-35.94
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)[C@H]2C[C@H]21	REAL250004992362	0	38	0.0	-73.17	309.34	0.99	-72.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC1	REAL250004992363	0	40	0.0	-49.24	312.01	2.12	-47.12
O=C([N-]S(=O)(=O)CC1CCC1)C12CCC1CC[NH2+]2	REAL250004992364	0	38	0.0	-48.41	302.34	1.91	-46.50
O=C([N-]S(=O)(=O)CC1CCC1)C12CC(C1)C[NH2+]2	REAL250004992366	0	35	0.0	-49.59	288.62	1.00	-48.59
O=C([N-]S(=O)(=O)CC1CCC1)C12CCC(C[NH2+]1)C2	REAL250004992367	0	38	0.0	-47.66	303.62	1.61	-46.05
O=C([N-]S(=O)(=O)CC1CCC1)C12CC1C[NH2+]CCC2	REAL250004992368	0	41	0.0	-66.42	320.50	2.50	-63.92
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992369	1	37	0.0	-45.67	308.32	0.61	-45.06
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992370	0	42	0.0	-41.98	334.60	1.67	-40.31
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)S1	REAL250004992371	0	34	0.0	-83.14	306.63	0.67	-82.47
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992372	0	42	0.0	-42.07	334.60	1.67	-40.40
N#CC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]CC1	REAL250004992373	0	41	0.0	-63.64	332.38	2.10	-61.54
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992374	0	40	0.0	-60.32	321.44	2.28	-58.04
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992375	0	38	0.0	-40.29	314.71	2.02	-38.27
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992376	0	37	0.0	-58.32	299.91	1.16	-57.16
O=C([N-]S(=O)(=O)CC1CCC1)C1=CCC[NH2+]CC1	REAL250004992377	0	38	0.0	-73.98	303.30	2.13	-71.85
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992378	0	42	0.0	-50.32	321.35	0.68	-49.64
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992379	0	43	0.0	-43.52	320.14	1.23	-42.29
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992380	0	40	0.0	-51.76	314.48	1.45	-50.31
COCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]C1	REAL250004992382	0	41	0.0	-52.84	329.52	0.56	-52.28
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992383	1	40	0.0	-56.51	337.86	1.35	-55.16
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992384	0	35	0.0	-80.43	293.31	0.34	-80.09
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992386	0	37	0.0	-42.81	298.73	0.90	-41.91
CC(C)C(C(=O)[N-]S(=O)(=O)CC1CCC1)C(C)[NH3+]	REAL250004992387	0	42	0.0	-46.12	320.72	1.56	-44.56
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992388	0	45	0.0	-63.82	333.11	1.58	-62.24
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992389	1	37	0.0	-51.19	316.36	0.57	-50.62
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992390	0	40	0.0	-73.63	312.51	0.93	-72.70
O=C([N-]S(=O)(=O)CC1CCC1)C1CC12CCC[NH2+]C2	REAL250004992391	0	41	0.0	-50.00	326.70	2.61	-47.39
CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]1	REAL250004992392	0	40	0.0	-46.99	312.97	2.44	-44.55
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992393	0	37	0.0	-60.19	303.38	1.48	-58.71
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CO1	REAL250004992394	0	34	0.0	-78.30	298.25	-0.32	-78.62
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992396	0	40	0.0	-76.34	343.70	1.46	-74.88
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992397	0	37	0.0	-69.59	303.71	-0.74	-70.33
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992398	0	37	0.0	-60.97	304.13	0.56	-60.41
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CCC3)(C1)C2	REAL250004992399	0	38	0.0	-84.54	314.41	1.06	-83.48
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC2(CCC2)C1	REAL250004992400	1	41	0.0	-49.88	326.39	1.74	-48.14
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992401	0	39	0.0	-83.08	325.86	2.70	-80.38
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992402	0	45	0.0	-47.44	338.32	1.58	-45.86
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992403	0	40	0.0	-57.00	318.30	1.96	-55.04
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992404	0	37	0.0	-71.49	303.55	0.49	-71.00
O=C([N-]S(=O)(=O)CC1CCC1)C(F)C1CC[NH2+]C1	REAL250004992405	0	37	0.0	-53.34	302.39	1.26	-52.08
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992406	0	38	0.0	-51.61	305.93	-1.50	-53.11
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992408	0	37	0.0	-40.11	294.06	0.52	-39.59
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992409	0	40	0.0	-68.59	317.71	0.94	-67.65
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992410	0	40	0.0	-46.45	306.75	0.92	-45.53
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992411	0	40	0.0	-57.63	311.10	0.72	-56.91
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992412	0	43	0.0	-43.48	323.33	1.83	-41.65
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992413	0	40	0.0	-69.34	318.59	1.00	-68.34
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]1	REAL250004992414	0	40	0.0	-64.00	318.07	2.01	-61.99
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2C=CC1[NH2+]C2	REAL250004992416	0	39	0.0	-36.65	306.26	2.35	-34.30
O=C([N-]S(=O)(=O)CC1CCC1)C1CCC(C2CC2)[NH2+]1	REAL250004992417	0	41	0.0	-37.37	330.34	2.88	-34.49
O=C([N-]S(=O)(=O)CC1CCC1)C1[NH2+]CC12CCCC2	REAL250004992418	0	41	0.0	-42.73	321.55	2.12	-40.61
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992419	0	41	0.0	-52.58	330.04	0.32	-52.26
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992420	0	38	0.0	-65.20	304.76	-0.11	-65.31
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004992421	0	35	0.0	-44.52	284.14	1.14	-43.38
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992422	0	41	0.0	-72.52	331.92	2.65	-69.87
O=C([N-]S(=O)(=O)CC1CCC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004992423	0	39	0.0	-61.95	313.09	-0.19	-62.14
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCOC1	REAL250004992424	0	41	0.0	-58.12	315.64	0.03	-58.09
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992425	0	35	0.0	-47.90	285.23	-0.37	-48.27
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)OC(C[NH3+])=C1	REAL250004992427	0	37	0.0	-81.23	315.84	0.32	-80.91
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992428	0	37	0.0	-46.50	310.09	-0.23	-46.73
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992429	0	40	0.0	-53.44	331.11	2.78	-50.66
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)CC1CCC1	REAL250004992430	0	41	0.0	-59.56	328.68	2.60	-56.96
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)N=CO1	REAL250004992431	1	33	0.0	-56.37	288.86	-3.88	-60.25
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1(F)F	REAL250004992432	0	34	0.0	-58.73	293.82	-0.01	-58.74
O=C([N-]S(=O)(=O)CC1CCC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004992433	0	41	0.0	-58.14	318.83	2.24	-55.90
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992434	0	41	0.0	-62.07	334.44	2.52	-59.55
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992435	0	43	0.0	-68.77	324.69	1.45	-67.32
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004992436	0	35	0.0	-43.25	283.02	1.25	-42.00
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992437	0	40	0.0	-54.04	318.59	1.84	-52.20
O=C([N-]S(=O)(=O)CC1CCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004992438	0	38	0.0	-35.51	294.15	2.53	-32.98
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004992439	0	38	0.0	-59.90	297.35	1.38	-58.52
O=C([N-]S(=O)(=O)CC1CCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004992440	0	38	0.0	-48.28	303.91	2.09	-46.19
O=C([N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]CC1	REAL250004992441	0	37	0.0	-66.30	297.09	1.30	-65.00
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250004992444	0	37	0.0	-87.78	315.01	1.60	-86.18
O=C([N-]S(=O)(=O)CC1CCC1)C1CCC[NH2+]C1	REAL250004992445	0	37	0.0	-61.72	296.97	1.27	-60.45
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992447	1	39	0.0	-46.00	312.02	0.79	-45.21
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992450	0	42	0.0	-42.20	329.28	2.59	-39.61
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992452	0	42	0.0	-76.47	341.99	1.65	-74.82
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC1	REAL250004992454	1	37	0.0	-52.37	297.90	0.36	-52.01
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC=CC=C1	REAL250004992455	0	40	0.0	-40.78	329.77	2.37	-38.41
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992456	0	37	0.0	-77.51	315.02	1.59	-75.92
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992457	0	39	0.0	-73.94	320.49	0.87	-73.07
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992462	0	40	0.0	-64.01	314.74	1.99	-62.02
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004992463	0	35	0.0	-42.72	288.43	1.35	-41.37
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC1	REAL250004992465	1	37	0.0	-49.08	300.00	0.84	-48.24
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992466	1	39	0.0	-48.53	310.95	0.66	-47.87
O=C([N-]S(=O)(=O)CC1CCC1)C1CC12CC[NH2+]CC2	REAL250004992467	0	41	0.0	-64.76	325.28	2.55	-62.21
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992468	0	34	0.0	-66.22	293.41	-3.64	-69.86
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992469	0	39	0.0	-63.59	310.50	-0.85	-64.44
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992470	0	37	0.0	-41.54	309.54	2.23	-39.31
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992471	0	40	0.0	-60.00	311.18	0.75	-59.25
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992472	0	37	0.0	-52.42	309.41	1.94	-50.48
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992474	0	39	0.0	-52.49	316.59	1.76	-50.73
COC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]CC1	REAL250004992475	0	41	0.0	-52.39	315.98	0.07	-52.32
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1CCCC[NH2+]1	REAL250004992476	0	37	0.0	-40.26	297.06	1.56	-38.70
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992477	1	37	0.0	-47.86	318.76	0.51	-47.35
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1CCCC[NH2+]1	REAL250004992479	0	37	0.0	-40.67	297.48	1.47	-39.20
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992480	1	37	0.0	-47.99	318.76	0.51	-47.48
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992481	1	39	0.0	-44.89	308.14	0.87	-44.02
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004992482	0	35	0.0	-70.97	290.76	1.31	-69.66
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992483	0	37	0.0	-40.16	298.39	1.53	-38.63
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992484	0	43	0.0	-68.19	337.17	2.71	-65.48
O=C([N-]S(=O)(=O)CC1CCC1)C1C[NH2+]CCO1	REAL250004992485	0	35	0.0	-64.71	289.15	-0.01	-64.72
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992487	0	43	0.0	-71.73	337.18	2.73	-69.00
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992488	0	41	0.0	-70.84	331.31	1.64	-69.20
O=C([N-]S(=O)(=O)CC1CCC1)C1CSC[NH2+]1	REAL250004992489	1	32	0.0	-40.86	279.94	0.54	-40.32
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992490	1	37	0.0	-47.17	307.69	-1.65	-48.82
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992491	1	39	0.0	-44.90	317.01	0.83	-44.07
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992493	0	40	0.0	-66.59	314.74	1.98	-64.61
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC=CC=C1	REAL250004992494	0	40	0.0	-52.42	328.16	2.77	-49.65
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]CC1	REAL250004992495	0	40	0.0	-54.49	310.81	1.65	-52.84
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]C1	REAL250004992496	0	40	0.0	-44.04	310.79	1.90	-42.14
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]C1	REAL250004992497	0	37	0.0	-56.21	297.62	1.00	-55.21
CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]C1	REAL250004992498	0	40	0.0	-50.72	312.21	2.29	-48.43
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992500	0	40	0.0	-78.01	317.63	0.96	-77.05
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992501	0	40	0.0	-60.21	311.11	0.75	-59.46
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992502	0	39	0.0	-40.40	305.75	0.73	-39.67
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]1	REAL250004992505	0	37	0.0	-46.82	297.51	1.29	-45.53
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992506	0	38	0.0	-40.39	306.13	-0.13	-40.52
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992509	0	34	0.0	-62.64	289.80	-1.15	-63.79
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CS1	REAL250004992510	1	33	0.0	-81.70	301.27	-1.53	-83.23
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992511	0	39	0.0	-63.48	311.95	0.50	-62.98
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992514	0	40	0.0	-43.52	336.34	1.35	-42.17
C=CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]1	REAL250004992515	0	41	0.0	-48.27	328.39	2.78	-45.49
O=C([N-]S(=O)(=O)CC1CCC1)C1CCCCC[NH2+]1	REAL250004992517	0	40	0.0	-39.07	309.00	1.97	-37.10
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)O1	REAL250004992519	0	34	0.0	-81.01	297.95	-0.31	-81.32
O=C([N-]S(=O)(=O)CC1CCC1)C12CCC(CC1)[NH2+]2	REAL250004992520	0	38	0.0	-46.99	303.61	1.47	-45.52
O=C([N-]S(=O)(=O)CC1CCC1)C1(F)CC[NH2+]C1	REAL250004992521	0	34	0.0	-55.49	284.31	0.55	-54.94
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992522	0	39	0.0	-61.68	310.05	-1.15	-62.83
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)CC1CCC1	REAL250004992523	0	41	0.0	-42.49	333.94	1.02	-41.47
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCC1)C1CC1	REAL250004992524	0	37	0.0	-40.71	298.91	1.07	-39.64
O=C([N-]S(=O)(=O)CC1CCC1)C1C[NH2+]CC12CC2	REAL250004992529	0	38	0.0	-59.73	309.03	1.66	-58.07
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992531	0	39	0.0	-69.12	302.44	0.43	-68.69
O=C([N-]S(=O)(=O)CC1CCC1)C1CC12CC[NH2+]C2	REAL250004992532	0	38	0.0	-70.81	311.01	1.83	-68.98
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992533	0	34	0.0	-63.47	288.44	-1.40	-64.87
O=C([N-]S(=O)(=O)CC1CCC1)C1C[NH2+]CCC1(F)F	REAL250004992534	0	37	0.0	-71.89	306.16	1.36	-70.53
O=C([N-]S(=O)(=O)CC1CCC1)C1([NH2+]C2CC2)CCC1	REAL250004992535	0	41	0.0	-48.05	330.05	3.00	-45.05
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=N1	REAL250004992536	0	35	0.0	-70.12	305.34	-1.20	-71.32
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992540	0	45	0.0	-41.47	322.06	3.13	-38.34
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992541	0	41	0.0	-55.69	330.83	0.28	-55.41
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992542	1	42	0.0	-46.18	329.99	1.44	-44.74
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992543	0	39	0.0	-40.92	317.15	2.11	-38.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC1	REAL250004992545	0	37	0.0	-49.73	297.24	1.53	-48.20
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992546	0	39	0.0	-40.01	316.25	1.94	-38.07
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992547	0	37	0.0	-38.36	304.74	1.91	-36.45
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1CCC1	REAL250004992549	0	38	0.0	-69.90	309.02	0.56	-69.34
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992550	0	40	0.0	-57.47	313.44	1.86	-55.61
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CCC2)N=N1	REAL250004992551	0	36	0.0	-85.53	314.56	-2.01	-87.54
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992552	0	37	0.0	-64.86	298.47	1.30	-63.56
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[NH2+]CCO1	REAL250004992553	0	35	0.0	-64.83	289.09	-0.01	-64.84
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCC2)CCC1	REAL250004992555	0	37	0.0	-44.28	297.96	0.44	-43.84
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)C[NH2+]CCO1	REAL250004992556	0	38	0.0	-45.37	303.16	-0.25	-45.62
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992558	1	37	0.0	-44.53	305.45	0.84	-43.69
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992559	0	40	0.0	-66.30	320.94	2.07	-64.23
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004992560	0	38	0.0	-82.52	318.09	2.87	-79.65
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992562	1	40	0.0	-45.44	329.82	1.40	-44.04
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1C[NH2+]CCO1	REAL250004992563	0	35	0.0	-64.82	289.09	-0.01	-64.83
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992564	0	42	0.0	-40.31	321.66	1.13	-39.18
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC1	REAL250004992565	0	40	0.0	-55.50	310.75	1.76	-53.74
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCC1	REAL250004992566	1	37	0.0	-47.65	296.24	0.66	-46.99
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC[NH2+]1	REAL250004992569	0	40	0.0	-49.11	309.84	2.06	-47.05
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992571	0	37	0.0	-43.45	306.46	1.64	-41.81
O=C([N-]S(=O)(=O)CC1CCC1)C1CCC[NH2+]CC1	REAL250004992572	0	40	0.0	-70.52	308.41	1.75	-68.77
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992573	0	40	0.0	-40.98	318.38	2.09	-38.89
O=C([N-]S(=O)(=O)CC1CCC1)C1CCCC[NH2+]C1	REAL250004992574	0	40	0.0	-55.25	308.10	1.83	-53.42
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CC=N1	REAL250004992575	0	36	0.0	-69.17	310.34	-0.24	-69.41
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992576	0	39	0.0	-66.90	320.74	1.96	-64.94
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250004992577	0	40	0.0	-86.49	332.69	2.32	-84.17
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992581	1	42	0.0	-45.15	334.58	1.35	-43.80
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992582	0	40	0.0	-56.25	313.79	0.79	-55.46
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2CCC1[NH2+]C2	REAL250004992583	0	41	0.0	-38.98	313.75	2.41	-36.57
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992584	0	42	0.0	-40.25	321.67	1.12	-39.13
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992585	0	43	0.0	-39.28	338.73	2.61	-36.67
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1CSC[NH2+]1	REAL250004992586	1	32	0.0	-40.90	279.88	0.54	-40.36
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992587	0	37	0.0	-42.96	299.69	1.24	-41.72
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992589	1	40	0.0	-52.46	317.73	1.04	-51.42
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992590	1	43	0.0	-51.15	326.45	1.69	-49.46
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCOC1	REAL250004992592	1	38	0.0	-51.81	302.02	-1.11	-52.92
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992593	0	42	0.0	-41.69	326.26	1.27	-40.42
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992594	0	43	0.0	-58.59	337.19	2.98	-55.61
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250004992595	0	40	0.0	-90.24	336.53	2.38	-87.86
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992596	1	39	0.0	-54.66	329.48	0.09	-54.57
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCC2)CCCC1	REAL250004992598	0	43	0.0	-64.26	336.87	1.81	-62.45
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992600	0	35	0.0	-40.03	285.16	-2.07	-42.10
O=C([N-]S(=O)(=O)CC1CCC1)C1C2[NH2+]CCOC21	REAL250004992601	1	36	0.0	-47.94	288.18	-0.20	-48.14
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992602	0	37	0.0	-40.73	306.05	-1.55	-42.28
O=C([N-]S(=O)(=O)CC1CCC1)C1C2CCC[NH2+]C21	REAL250004992603	0	38	0.0	-59.58	305.84	2.04	-57.54
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992604	0	39	0.0	-43.79	324.76	0.17	-43.62
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992605	1	40	0.0	-53.12	312.06	0.96	-52.16
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992607	0	40	0.0	-55.08	311.75	1.45	-53.63
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992608	0	36	0.0	-43.68	305.83	-1.79	-45.47
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992609	0	43	0.0	-61.91	322.12	2.06	-59.85
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992610	0	36	0.0	-76.55	310.03	-0.21	-76.76
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCOC1	REAL250004992612	0	41	0.0	-57.67	322.25	-0.23	-57.90
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992613	0	43	0.0	-58.56	337.24	2.98	-55.58
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992614	1	43	0.0	-52.43	335.64	1.45	-50.98
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CCC3)(C1)CO2	REAL250004992615	0	39	0.0	-75.10	321.40	-0.95	-76.05
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992616	1	38	0.0	-56.22	313.15	-1.21	-57.43
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992617	0	43	0.0	-58.83	324.83	1.41	-57.42
[NH3+]CC(CC(=O)[N-]S(=O)(=O)CC1CCC1)C1CCC1	REAL250004992618	0	43	0.0	-55.74	335.13	1.92	-53.82
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004992619	0	37	0.0	-53.99	309.76	1.30	-52.69
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992620	0	38	0.0	-63.67	302.50	-0.65	-64.32
O=C([N-]S(=O)(=O)CC1CCC1)C1=C2C[NH2+]CCN2C=N1	REAL250004992621	0	38	0.0	-75.22	315.37	1.85	-73.37
O=C([N-]S(=O)(=O)CC1CCC1)C1C[NH2+]CC12CCC2	REAL250004992623	0	41	0.0	-53.62	323.02	2.10	-51.52
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992624	0	40	0.0	-59.96	321.51	2.21	-57.75
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992625	1	39	0.0	-44.81	317.02	0.83	-43.98
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCC2)CCOC1	REAL250004992628	0	41	0.0	-63.67	328.09	-0.76	-64.43
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]1	REAL250004992629	0	43	0.0	-57.87	336.03	2.47	-55.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC(OC)C1	REAL250004992630	0	41	0.0	-46.35	330.72	0.48	-45.87
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[C@H](O)C1	REAL250004992631	1	38	0.0	-51.18	306.97	-3.01	-54.19
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2CCC2)[NH2+]C1	REAL250004992632	0	43	0.0	-38.96	331.37	2.66	-36.30
O=C([N-]S(=O)(=O)CC1CCC1)C12COC(C[NH2+]1)C2	REAL250004992634	0	36	0.0	-46.75	295.50	-0.87	-47.62
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992635	0	37	0.0	-67.45	298.72	0.30	-67.15
O=C([N-]S(=O)(=O)CC1CCC1)C1=CCC[NH2+]C1	REAL250004992637	0	35	0.0	-66.24	288.39	1.34	-64.90
O=C([N-]S(=O)(=O)CC1CCC1)C1C[NH2+]CC2=CNN=C21	REAL250004992639	0	38	0.0	-66.29	314.38	-0.14	-66.43
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992640	0	41	0.0	-82.36	319.97	1.29	-81.07
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1CCC[NH2+]C1	REAL250004992642	0	37	0.0	-61.72	296.95	1.27	-60.45
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)SC=C1	REAL250004992643	0	34	0.0	-45.94	299.99	0.55	-45.39
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992644	0	38	0.0	-69.84	314.50	0.92	-68.92
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004992645	0	41	0.0	-60.83	327.39	2.52	-58.31
O=C([N-]S(=O)(=O)CC1CCC1)C12CC(C[NH2+]1)CCC2	REAL250004992646	0	41	0.0	-45.91	314.51	2.19	-43.72
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992647	0	41	0.0	-69.99	328.43	1.11	-68.88
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=CO1	REAL250004992648	0	34	0.0	-52.46	294.33	-0.42	-52.88
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004992649	0	41	0.0	-40.46	320.97	2.48	-37.98
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992650	0	40	0.0	-48.59	311.64	1.81	-46.78
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992651	0	43	0.0	-72.59	328.90	1.81	-70.78
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992652	0	41	0.0	-39.19	330.51	2.80	-36.39
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC(F)(F)C1	REAL250004992654	1	37	0.0	-49.68	315.14	0.79	-48.89
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992655	1	38	0.0	-49.36	312.70	-1.26	-50.62
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992656	1	41	0.0	-46.73	326.50	-0.50	-47.23
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992657	0	40	0.0	-42.86	307.20	2.02	-40.84
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCC2)CCSC1	REAL250004992658	0	38	0.0	-42.42	311.81	0.83	-41.59
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992659	0	40	0.0	-62.08	317.73	1.87	-60.21
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992660	0	34	0.0	-75.07	300.53	-0.13	-75.20
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCC1)C1CC1	REAL250004992661	0	37	0.0	-41.10	303.10	0.87	-40.23
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCC1)C1CC1	REAL250004992662	0	37	0.0	-41.02	303.09	0.87	-40.15
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992663	0	37	0.0	-40.77	305.07	1.69	-39.08
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC2CCC2)C[NH2+]C1	REAL250004992664	0	38	0.0	-59.97	311.84	1.23	-58.74
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992665	0	43	0.0	-60.77	332.43	2.26	-58.51
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C[NH2+]1	REAL250004992666	0	40	0.0	-42.69	311.82	2.09	-40.60
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)OC=C1	REAL250004992667	0	34	0.0	-49.69	292.72	-0.48	-50.17
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCC2)[NH2+]C1	REAL250004992668	0	40	0.0	-45.12	310.86	1.84	-43.28
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992669	0	36	0.0	-52.40	310.22	-0.53	-52.93
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992670	1	39	0.0	-48.94	303.71	0.47	-48.47
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2(CCC2)C[NH2+]1	REAL250004992671	0	41	0.0	-41.22	326.08	2.44	-38.78
O=C([N-]S(=O)(=O)CC1CCC1)C1(CF)CC[NH2+]C1	REAL250004992672	0	37	0.0	-53.41	302.87	1.36	-52.05
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)[NH2+]C1	REAL250004992673	0	40	0.0	-45.14	310.86	1.85	-43.29
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC(C(F)F)C1	REAL250004992674	1	37	0.0	-50.05	311.33	0.62	-49.43
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992675	0	37	0.0	-67.80	310.75	-1.31	-69.11
O=C([N-]S(=O)(=O)CC1CCC1)C1[NH2+]CCC12CC2	REAL250004992676	0	38	0.0	-43.48	306.97	2.13	-41.35
O=C([N-]S(=O)(=O)CC1CCC1)C1(C2=CC[NH2+]CC2)CC1	REAL250004992677	0	42	0.0	-71.82	340.45	3.16	-68.66
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992678	0	43	0.0	-82.32	335.90	1.70	-80.62
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCCCC1	REAL250004992679	1	43	0.0	-49.61	312.24	1.71	-47.90
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004992680	0	41	0.0	-45.48	313.93	2.38	-43.10
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992682	0	38	0.0	-68.90	314.32	0.89	-68.01
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992683	0	37	0.0	-67.60	306.43	0.50	-67.10
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992684	0	40	0.0	-73.17	325.28	1.27	-71.90
C#CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]CC1	REAL250004992685	0	42	0.0	-56.09	332.51	3.20	-52.89
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992686	0	37	0.0	-70.02	303.15	0.42	-69.60
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC1	REAL250004992687	0	37	0.0	-55.52	300.17	0.29	-55.23
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992688	1	36	0.0	-38.80	307.17	-0.57	-39.37
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC12CCC2	REAL250004992689	0	41	0.0	-53.07	334.80	1.71	-51.36
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)[NH2+]1	REAL250004992690	0	40	0.0	-37.94	318.06	2.27	-35.67
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992691	0	41	0.0	-43.58	313.55	2.06	-41.52
O=C([N-]S(=O)(=O)CC1CCC1)C12CC1CC[NH2+]CC2	REAL250004992692	0	41	0.0	-68.39	320.56	2.58	-65.81
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2(C1)CCC[NH2+]2	REAL250004992694	0	41	0.0	-57.57	327.49	2.35	-55.22
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992695	0	39	0.0	-64.19	313.92	0.84	-63.35
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992696	0	37	0.0	-64.47	304.41	0.74	-63.73
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC2CC21	REAL250004992697	1	41	0.0	-50.93	320.56	1.50	-49.43
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250004992698	0	40	0.0	-77.89	337.39	2.18	-75.71
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992699	0	40	0.0	-68.59	317.71	0.94	-67.65
CC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]C1	REAL250004992701	0	40	0.0	-66.02	317.54	1.75	-64.27
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992702	0	40	0.0	-42.00	319.29	1.74	-40.26
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992703	0	40	0.0	-42.00	319.36	1.75	-40.25
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCO1	REAL250004992704	0	38	0.0	-49.31	306.47	-0.87	-50.18
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC=CC1	REAL250004992705	1	35	0.0	-50.70	289.85	0.30	-50.40
O=C([N-]S(=O)(=O)CC1CCC1)C1=NOC2=C1C[NH2+]CC2	REAL250004992706	0	37	0.0	-70.42	311.24	1.06	-69.36
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992707	0	33	0.0	-67.08	283.97	-0.66	-67.74
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992708	0	42	0.0	-69.19	326.21	1.43	-67.76
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCC[NH2+]1	REAL250004992709	0	43	0.0	-58.52	329.24	2.56	-55.96
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCCC1	REAL250004992710	1	40	0.0	-45.98	316.98	1.36	-44.62
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992711	1	43	0.0	-45.79	342.19	1.71	-44.08
O=C([N-]S(=O)(=O)CC1CCC1)C1(CF)CC[NH2+]CC1	REAL250004992713	0	40	0.0	-57.41	314.93	1.97	-55.44
O=C([N-]S(=O)(=O)CC1CCC1)C1[NH2+]CCC12CCC2	REAL250004992715	0	41	0.0	-44.15	317.86	2.65	-41.50
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[C@@H]([NH3+])C1	REAL250004992716	0	40	0.0	-66.96	317.95	0.80	-66.16
O=C([N-]S(=O)(=O)CC1CCC1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004992717	0	42	0.0	-71.33	325.11	2.95	-68.38
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992718	1	43	0.0	-47.23	349.81	0.07	-47.16
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992719	1	40	0.0	-47.11	329.54	-0.69	-47.80
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992720	0	40	0.0	-42.12	319.32	1.73	-40.39
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)CO1	REAL250004992721	0	38	0.0	-67.31	311.31	-1.27	-68.58
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992722	0	37	0.0	-52.96	312.22	1.78	-51.18
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992723	0	40	0.0	-66.58	314.70	1.96	-64.62
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992724	1	42	0.0	-42.49	323.17	1.27	-41.22
O=C([N-]S(=O)(=O)CC1CCC1)C1CC(F)(F)CC[NH2+]1	REAL250004992726	0	37	0.0	-43.32	309.01	1.61	-41.71
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992727	0	40	0.0	-68.56	317.62	0.94	-67.62
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992728	0	41	0.0	-77.79	328.25	-0.78	-78.57
O=C([N-]S(=O)(=O)CC1CCC1)C(F)C1CC[NH2+]CC1	REAL250004992730	0	40	0.0	-69.54	323.80	2.00	-67.54
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992731	0	43	0.0	-77.87	327.30	1.39	-76.48
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992733	0	36	0.0	-83.35	310.95	-0.31	-83.66
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=NO1	REAL250004992734	1	33	0.0	-83.42	292.45	-1.08	-84.50
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992735	0	37	0.0	-60.35	298.65	0.23	-60.12
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992736	0	43	0.0	-50.66	336.26	1.23	-49.43
O=C([N-]S(=O)(=O)CC1CCC1)C1(C2CC2)CC[NH2+]C1	REAL250004992737	0	41	0.0	-60.84	320.02	2.66	-58.18
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992738	0	41	0.0	-71.32	323.68	0.42	-70.90
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992739	0	41	0.0	-43.02	309.47	1.59	-41.43
O=C([N-]S(=O)(=O)CC1CCC1)C1[NH2+]CCC1C1CC1	REAL250004992740	0	41	0.0	-44.51	319.34	3.04	-41.47
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCC3)C[C@@H]12	REAL250004992742	0	35	0.0	-68.50	294.61	0.43	-68.07
N#CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]C1	REAL250004992743	1	38	0.0	-55.11	312.88	1.21	-53.90
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992745	0	41	0.0	-64.40	329.45	0.26	-64.14
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)CC2CCC2)CO1	REAL250004992746	0	41	0.0	-72.84	330.49	-0.59	-73.43
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992747	0	42	0.0	-42.02	330.25	1.40	-40.62
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)O1	REAL250004992748	0	38	0.0	-48.64	303.35	0.49	-48.15
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992749	0	34	0.0	-69.67	296.69	-2.18	-71.85
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=NN1	REAL250004992749	1	34	0.0	-86.02	296.60	-2.18	-88.20
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992750	0	40	0.0	-38.13	315.04	2.27	-35.86
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004992751	0	41	0.0	-69.32	321.01	2.18	-67.14
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992753	0	39	0.0	-40.41	305.34	0.75	-39.66
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992754	0	39	0.0	-40.33	305.75	0.73	-39.60
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992755	0	40	0.0	-38.15	314.99	2.27	-35.88
CC12CC(C(=O)[N-]S(=O)(=O)CC3CCC3)(C1)[NH2+]C2	REAL250004992756	0	38	0.0	-48.30	310.63	1.50	-46.80
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992758	0	42	0.0	-41.99	330.26	1.40	-40.59
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992759	0	40	0.0	-50.63	314.63	1.97	-48.66
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1CCC1)C[NH2+]C2	REAL250004992761	0	38	0.0	-67.26	307.91	1.80	-65.46
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC[NH2+]C1	REAL250004992762	0	41	0.0	-56.98	327.94	2.14	-54.84
CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]C1	REAL250004992763	0	43	0.0	-42.95	322.95	3.10	-39.85
O=C([N-]S(=O)(=O)CC1CCC1)C1(C2CCC[NH2+]2)CC1	REAL250004992764	0	41	0.0	-62.20	325.57	3.18	-59.02
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992765	0	38	0.0	-44.44	297.95	-1.38	-45.82
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992766	0	37	0.0	-54.38	298.46	0.27	-54.11
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]C1	REAL250004992767	0	43	0.0	-68.95	328.95	2.04	-66.91
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC=CCC1	REAL250004992768	1	41	0.0	-46.39	323.89	2.02	-44.37
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCSCC1	REAL250004992769	1	38	0.0	-43.84	304.09	1.98	-41.86
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3CCC3)(C1)OC2	REAL250004992770	0	36	0.0	-74.58	300.70	-1.90	-76.48
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2(C1)CC[NH2+]C2	REAL250004992773	0	41	0.0	-70.18	326.25	2.30	-67.88
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)S1	REAL250004992774	1	33	0.0	-79.04	301.70	-1.29	-80.33
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992775	0	37	0.0	-69.92	314.49	-0.33	-70.25
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992776	0	45	0.0	-66.06	340.98	1.48	-64.58
CC1(CC(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]C1	REAL250004992779	0	40	0.0	-54.66	313.12	1.60	-53.06
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992780	0	36	0.0	-70.10	299.84	-0.13	-70.23
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=NO1	REAL250004992781	0	36	0.0	-86.69	313.96	-0.31	-87.00
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992782	0	37	0.0	-48.52	299.32	0.74	-47.78
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC=CN=C1	REAL250004992783	0	39	0.0	-42.29	324.66	0.58	-41.71
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992784	0	38	0.0	-58.30	305.08	0.59	-57.71
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004992785	0	38	0.0	-68.51	304.23	1.68	-66.83
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC2)CO1	REAL250004992786	0	38	0.0	-67.07	310.01	-1.29	-68.36
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC([NH3+])CCO1	REAL250004992787	0	41	0.0	-72.65	322.57	-0.89	-73.54
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC3CCC3)C[C@H]12	REAL250004992788	0	41	0.0	-60.70	318.88	1.56	-59.14
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC[NH2+]CCC1	REAL250004992789	0	38	0.0	-69.83	303.27	2.00	-67.83
O=C([N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]C12CCC2	REAL250004992790	0	41	0.0	-56.39	322.24	2.24	-54.15
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC([NH3+])C1	REAL250004992791	0	37	0.0	-66.33	301.57	0.23	-66.10
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992792	0	38	0.0	-69.44	311.28	1.12	-68.32
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004992793	0	39	0.0	-48.72	307.66	-0.28	-49.00
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CCC2)O1	REAL250004992794	0	41	0.0	-65.16	324.16	1.29	-63.87
O=C([N-]S(=O)(=O)CC1CCC1)C1=COC2=C1C[NH2+]C2	REAL250004992795	1	35	0.0	-70.83	300.95	0.90	-69.93
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)CC3CCC3)C21	REAL250004992796	0	41	0.0	-58.46	312.64	1.61	-56.85
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992797	0	40	0.0	-54.53	314.34	1.63	-52.90
CC1(C)COC(C(=O)[N-]S(=O)(=O)CC2CCC2)C[NH2+]1	REAL250004992798	0	41	0.0	-60.25	325.59	1.20	-59.05
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC1	REAL250004992799	0	40	0.0	-65.26	319.73	0.82	-64.44
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC=CC1	REAL250004992800	0	38	0.0	-55.02	304.36	1.62	-53.40
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2CC1C[NH2+]C2	REAL250004992801	0	41	0.0	-71.44	313.82	2.39	-69.05
O=C([N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]C12CC2	REAL250004992802	0	38	0.0	-55.94	308.47	1.74	-54.20
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992803	0	43	0.0	-59.84	335.50	2.17	-57.67
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992804	0	37	0.0	-76.64	306.02	0.42	-76.22
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992805	0	37	0.0	-69.89	308.82	0.51	-69.38
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCC3)C[C@H]12	REAL250004992806	0	35	0.0	-76.93	293.36	0.46	-76.47
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)CC1CCC1)C2	REAL250004992807	0	41	0.0	-52.31	319.17	1.39	-50.92
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCCOC1	REAL250004992808	1	41	0.0	-46.76	323.03	-0.31	-47.07
O=C([N-]S(=O)(=O)CC1CCC1)C1C=CC[NH2+]C1	REAL250004992809	0	35	0.0	-58.40	288.67	1.13	-57.27
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992811	1	38	0.0	-39.68	305.52	0.13	-39.55
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004992812	0	38	0.0	-41.30	300.84	1.78	-39.52
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992813	0	41	0.0	-44.04	322.70	0.25	-43.79
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992814	0	41	0.0	-41.63	333.57	0.63	-41.00
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC2CC2C1	REAL250004992815	1	41	0.0	-49.04	321.75	2.14	-46.90
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=N1	REAL250004992816	0	37	0.0	-82.10	319.56	-0.50	-82.60
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC2)C[NH2+]1	REAL250004992817	0	37	0.0	-56.02	298.95	1.16	-54.86
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004992818	0	43	0.0	-54.91	335.10	-0.35	-55.26
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004992819	0	37	0.0	-44.37	299.73	-1.65	-46.02
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004992820	0	37	0.0	-44.14	300.15	-1.62	-45.76
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004992821	0	42	0.0	-41.70	325.43	-1.92	-43.62
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992822	0	37	0.0	-41.95	300.27	-1.25	-43.20
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004992823	0	44	0.0	-42.09	337.05	0.37	-41.72
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992824	0	37	0.0	-42.00	300.27	-1.25	-43.25
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004992825	0	39	0.0	-73.42	306.15	-0.61	-74.03
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004992826	0	38	0.0	-38.01	302.21	0.13	-37.88
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004992827	0	36	0.0	-72.12	296.69	-1.17	-73.29
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004992828	0	42	0.0	-50.05	317.17	-0.30	-50.35
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004992829	0	38	0.0	-47.49	299.18	-0.05	-47.54
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004992831	0	36	0.0	-47.08	290.36	-0.41	-47.49
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004992833	0	42	0.0	-47.85	328.48	-0.69	-48.54
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004992834	0	36	0.0	-46.29	290.75	-0.62	-46.91
CCN(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004992835	0	39	0.0	-65.69	307.78	0.33	-65.36
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004992836	0	42	0.0	-75.46	334.05	0.04	-75.42
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=NC=CS1	REAL250004992837	1	34	0.0	-37.40	306.47	-2.67	-40.07
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992838	0	40	0.0	-42.02	321.77	-0.47	-42.49
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004992839	0	40	0.0	-48.01	334.23	-1.21	-49.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004992840	0	32	0.0	-81.32	293.69	-1.53	-82.85
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992841	0	40	0.0	-42.08	321.77	-0.47	-42.55
CCN(C)S(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004992842	0	39	0.0	-63.21	319.57	-0.03	-63.24
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004992843	0	38	0.0	-59.08	308.59	0.11	-58.97
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004992844	0	44	0.0	-68.78	336.85	0.94	-67.84
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004992845	0	44	0.0	-70.89	337.02	0.97	-69.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004992846	0	34	0.0	-80.30	308.06	-3.06	-83.36
CCN(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004992847	0	36	0.0	-40.54	301.78	-0.14	-40.68
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004992848	0	42	0.0	-62.56	319.73	0.64	-61.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004992849	0	36	0.0	-71.90	290.47	-0.05	-71.95
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004992850	0	44	0.0	-44.92	328.63	0.38	-44.54
CCN(C)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004992852	0	40	0.0	-49.80	308.52	-1.51	-51.31
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004992853	0	41	0.0	-43.81	307.30	-0.86	-44.67
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004992854	0	38	0.0	-81.69	318.39	-0.48	-82.17
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004992855	0	38	0.0	-59.88	302.45	-0.73	-60.61
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004992858	0	39	0.0	-90.20	325.57	0.56	-89.64
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004992859	0	42	0.0	-56.12	328.60	-0.92	-57.04
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004992860	0	39	0.0	-51.99	316.68	-1.62	-53.61
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004992861	0	38	0.0	-56.31	325.05	-0.83	-57.14
CCN(C)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004992863	0	40	0.0	-59.76	300.80	-0.32	-60.08
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004992864	0	43	0.0	-63.66	320.79	-0.56	-64.22
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004992865	0	35	0.0	-51.00	303.52	-1.61	-52.61
CCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004992866	0	38	0.0	-67.54	301.16	-1.22	-68.76
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004992867	0	39	0.0	-51.02	311.17	0.42	-50.60
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004992868	0	38	0.0	-44.78	299.84	0.42	-44.36
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004992869	0	41	0.0	-47.74	336.78	2.01	-45.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004992870	0	32	0.0	-76.90	285.32	-2.53	-79.43
CCN(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004992872	0	38	0.0	-74.78	330.86	-0.72	-75.50
CCN(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004992873	0	35	0.0	-68.90	290.85	-2.85	-71.75
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004992874	0	36	0.0	-82.54	301.27	-1.15	-83.69
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004992875	0	39	0.0	-47.75	313.55	-0.45	-48.20
CCN(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004992876	0	37	0.0	-80.54	313.03	0.50	-80.04
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004992877	0	43	0.0	-47.47	325.60	-0.45	-47.92
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992878	0	38	0.0	-56.08	305.47	-0.21	-56.29
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004992879	0	42	0.0	-72.19	336.02	1.24	-70.95
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004992880	0	35	0.0	-52.78	289.55	-0.89	-53.67
CCN(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004992881	0	36	0.0	-50.50	293.07	-3.65	-54.15
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC(C)C	REAL250004992882	1	38	0.0	-39.17	317.76	-2.85	-42.02
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004992883	0	38	0.0	-67.67	304.87	-1.24	-68.91
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004992884	0	38	0.0	-47.12	293.88	-1.19	-48.31
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004992885	0	38	0.0	-57.69	298.33	-1.42	-59.11
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004992886	0	41	0.0	-45.83	311.10	-0.70	-46.53
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004992887	0	38	0.0	-68.22	305.98	-1.16	-69.38
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004992888	0	38	0.0	-62.79	305.27	-0.19	-62.98
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004992890	0	37	0.0	-36.64	293.42	0.21	-36.43
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004992891	0	39	0.0	-39.28	318.33	0.73	-38.55
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004992895	0	40	0.0	-46.83	305.00	-1.47	-48.30
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004992896	0	39	0.0	-42.36	308.72	-0.05	-42.41
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004992898	0	39	0.0	-46.52	317.44	-1.81	-48.33
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004992899	0	36	0.0	-62.66	291.91	-2.16	-64.82
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004992901	0	39	0.0	-70.95	319.08	0.47	-70.48
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004992902	0	37	0.0	-56.83	299.45	-2.39	-59.22
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004992903	0	39	0.0	-55.75	302.71	-2.14	-57.89
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004992904	0	33	0.0	-46.18	272.44	-2.46	-48.64
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004992906	0	35	0.0	-79.48	303.00	-1.82	-81.30
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004992907	0	40	0.0	-49.52	322.88	-3.04	-52.56
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004992908	0	35	0.0	-46.19	297.25	-2.38	-48.57
CCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004992909	0	38	0.0	-52.73	318.26	0.61	-52.12
CCN(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004992910	0	39	0.0	-58.20	316.26	0.37	-57.83
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004992911	0	42	0.0	-59.90	311.60	-1.37	-61.27
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004992912	1	31	0.0	-56.85	275.92	-6.05	-62.90
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004992913	0	32	0.0	-59.15	280.92	-2.14	-61.29
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004992914	0	39	0.0	-57.18	305.96	0.07	-57.11
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992915	0	39	0.0	-59.21	320.28	0.30	-58.91
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004992916	0	41	0.0	-68.75	312.84	-0.33	-69.08
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004992918	0	38	0.0	-53.47	305.73	-0.30	-53.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004992919	0	38	0.0	-88.25	327.36	-2.00	-90.25
CCN(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004992920	0	36	0.0	-71.32	292.45	-0.10	-71.42
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004992921	0	36	0.0	-59.44	285.10	-0.80	-60.24
CCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004992922	0	36	0.0	-46.42	291.08	-0.09	-46.51
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004992923	0	34	0.0	-84.85	309.94	-2.97	-87.82
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004992926	0	35	0.0	-85.67	302.17	-0.58	-86.25
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250004992927	0	38	0.0	-40.81	320.54	0.11	-40.70
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004992928	0	37	0.0	-45.75	298.87	-1.37	-47.12
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250004992929	1	32	0.0	-38.37	276.54	-6.74	-45.11
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004992931	1	39	0.0	-40.16	322.84	1.44	-38.72
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004992932	0	40	0.0	-42.36	316.81	0.40	-41.96
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250004992933	1	35	0.0	-43.18	299.32	-0.66	-43.84
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004992934	0	41	0.0	-43.03	338.12	0.99	-42.04
CCN(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004992935	0	40	0.0	-74.66	329.16	-0.53	-75.19
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250004992936	0	37	0.0	-45.12	291.79	-1.48	-46.60
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004992937	0	38	0.0	-40.88	316.93	0.23	-40.65
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004992938	0	35	0.0	-76.73	302.08	-0.61	-77.34
CCN(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004992939	0	37	0.0	-72.46	307.66	-1.31	-73.77
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004992944	0	38	0.0	-63.16	301.91	-0.15	-63.31
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992946	1	37	0.0	-46.73	297.86	-1.57	-48.30
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004992947	0	39	0.0	-65.87	310.99	0.48	-65.39
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004992948	0	32	0.0	-65.37	280.58	-5.81	-71.18
CCN(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004992949	0	37	0.0	-63.03	297.56	-3.01	-66.04
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004992950	0	38	0.0	-60.10	298.25	-1.41	-61.51
CCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004992952	0	37	0.0	-51.74	303.76	-0.42	-52.16
CCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004992953	0	39	0.0	-52.43	303.14	-2.06	-54.49
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004992954	0	35	0.0	-48.03	305.82	-1.68	-49.71
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250004992955	1	35	0.0	-43.51	299.24	-0.68	-44.19
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004992956	0	35	0.0	-47.70	305.91	-1.66	-49.36
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992957	1	37	0.0	-45.04	295.20	-1.34	-46.38
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004992958	0	41	0.0	-67.41	324.18	0.52	-66.89
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004992959	1	39	0.0	-42.57	313.85	1.94	-40.63
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004992960	0	33	0.0	-62.84	276.32	-2.07	-64.91
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250004992961	0	38	0.0	-40.81	320.53	0.11	-40.70
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004992962	0	41	0.0	-70.01	324.34	0.55	-69.46
CCN(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004992963	0	39	0.0	-69.08	318.47	-0.41	-69.49
CCN(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004992964	1	30	0.0	-40.61	267.12	-1.65	-42.26
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004992965	0	35	0.0	-46.89	294.85	-3.83	-50.72
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992966	1	37	0.0	-44.72	304.17	-1.35	-46.07
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250004992967	1	35	0.0	-43.17	299.33	-0.66	-43.83
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004992968	0	38	0.0	-50.22	301.85	-0.17	-50.39
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004992969	0	38	0.0	-58.68	318.19	-0.16	-58.84
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004992970	0	38	0.0	-54.46	297.87	-0.50	-54.96
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004992971	0	38	0.0	-44.75	297.86	-0.27	-45.02
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004992972	0	38	0.0	-49.73	296.40	0.00	-49.73
CCN(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004992974	0	41	0.0	-65.01	339.24	0.91	-64.10
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004992976	0	38	0.0	-76.39	304.86	-1.23	-77.62
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004992977	0	38	0.0	-59.91	298.23	-1.41	-61.32
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004992978	0	37	0.0	-40.39	292.51	-1.40	-41.79
CCN(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004992981	0	36	0.0	-40.46	293.19	-2.29	-42.75
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004992984	1	31	0.0	-79.56	288.43	-3.73	-83.29
CCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004992985	0	37	0.0	-62.19	298.77	-1.91	-64.10
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2=CC=CC=C2C1	REAL250004992987	0	39	0.0	-43.79	323.73	0.37	-43.42
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004992988	0	41	0.0	-43.03	338.15	0.98	-42.05
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004992990	0	38	0.0	-43.62	323.50	-0.78	-44.40
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCC[NH2+]1	REAL250004992992	0	39	0.0	-43.70	314.09	0.90	-42.80
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004992993	0	44	0.0	-51.48	324.26	-0.10	-51.58
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004992995	0	38	0.0	-38.82	295.94	-0.12	-38.94
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004992998	0	32	0.0	-79.05	285.11	-2.50	-81.55
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004992999	0	39	0.0	-59.81	314.04	1.63	-58.18
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004993000	0	36	0.0	-44.05	289.30	-0.60	-44.65
CCN(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004993001	0	32	0.0	-54.90	271.53	-1.63	-56.53
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004993002	0	37	0.0	-60.37	297.22	-3.30	-63.67
CCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004993003	0	39	0.0	-42.07	321.11	-1.15	-43.22
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004993004	0	41	0.0	-62.01	335.02	-3.27	-65.28
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004993005	0	41	0.0	-43.03	338.13	0.99	-42.04
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004993007	0	41	0.0	-38.72	333.70	0.72	-38.00
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004993008	0	39	0.0	-78.68	322.22	1.44	-77.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004993009	0	39	0.0	-70.69	316.72	1.45	-69.24
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004993010	0	44	0.0	-44.33	341.46	0.26	-44.07
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1C	REAL250004993011	1	38	0.0	-43.52	306.29	0.17	-43.35
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=C(C)C=C1	REAL250004993012	1	38	0.0	-43.32	320.73	0.01	-43.31
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004993013	0	36	0.0	-59.27	296.20	-0.51	-59.78
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250004993014	0	31	0.0	-48.30	273.48	-2.64	-50.94
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004993015	0	37	0.0	-68.37	289.61	-1.66	-70.03
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004993016	0	36	0.0	-58.51	298.12	-0.35	-58.86
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004993018	0	35	0.0	-69.98	293.32	-0.78	-70.76
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004993019	0	39	0.0	-45.82	318.11	0.75	-45.07
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004993020	0	33	0.0	-68.67	292.42	-3.41	-72.08
CCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004993024	0	43	0.0	-39.24	331.54	0.83	-38.41
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004993026	0	39	0.0	-60.43	316.05	-1.94	-62.37
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993027	1	40	0.0	-44.03	318.06	-0.97	-45.00
CCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004993028	0	37	0.0	-40.64	304.32	-0.06	-40.70
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=NC=CC=N1	REAL250004993029	1	36	0.0	-39.71	311.34	-2.65	-42.36
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993030	0	37	0.0	-39.65	303.42	-0.24	-39.89
CCN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004993032	0	36	0.0	-69.09	296.10	-1.56	-70.65
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004993033	0	38	0.0	-56.78	300.60	-0.28	-57.06
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004993034	0	34	0.0	-84.81	301.63	-4.23	-89.04
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004993035	0	33	0.0	-63.19	276.22	-2.09	-65.28
CCN(C)S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004993037	0	39	0.0	-38.69	323.67	1.36	-37.33
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004993038	0	36	0.0	-45.48	290.32	-2.42	-47.90
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004993040	0	38	0.0	-65.06	308.10	-0.11	-65.17
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004993041	0	36	0.0	-80.76	305.27	0.69	-80.07
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993043	1	38	0.0	-45.17	316.99	-0.78	-45.95
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004993044	0	33	0.0	-63.25	276.22	-2.09	-65.34
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004993045	0	40	0.0	-40.37	308.82	-1.01	-41.38
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004993046	0	38	0.0	-52.59	297.89	-0.42	-53.01
CCN(C)S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004993048	0	42	0.0	-60.90	339.79	0.29	-60.61
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004993050	0	38	0.0	-47.83	296.91	-0.10	-47.93
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004993052	0	35	0.0	-43.72	293.68	-0.48	-44.20
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004993053	0	38	0.0	-67.91	294.96	-0.16	-68.07
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004993054	0	38	0.0	-40.62	305.55	-0.09	-40.71
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004993055	0	38	0.0	-55.15	294.28	-0.31	-55.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004993056	0	34	0.0	-68.24	297.41	-2.45	-70.69
CCN(C)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004993057	0	37	0.0	-65.52	307.90	-0.21	-65.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004993058	0	37	0.0	-84.18	323.13	-3.47	-87.65
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004993059	0	38	0.0	-84.07	319.88	0.14	-83.93
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004993063	0	40	0.0	-44.91	321.74	-0.83	-45.74
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004993064	0	38	0.0	-60.97	306.58	-1.20	-62.17
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004993065	0	39	0.0	-60.92	300.54	-0.03	-60.95
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004993066	0	40	0.0	-40.38	308.83	-1.02	-41.40
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004993067	0	41	0.0	-39.42	325.79	0.45	-38.97
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004993068	1	30	0.0	-41.07	267.62	-1.66	-42.73
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004993069	0	42	0.0	-72.07	327.20	1.03	-71.04
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250004993070	1	32	0.0	-38.37	276.54	-6.74	-45.11
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004993071	0	38	0.0	-50.72	304.89	-1.14	-51.86
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004993072	0	41	0.0	-49.73	313.52	-0.49	-50.22
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004993074	0	36	0.0	-51.53	287.97	-3.32	-54.85
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004993075	0	36	0.0	-45.69	311.08	-0.02	-45.71
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993076	0	40	0.0	-41.72	313.44	-0.87	-42.59
CCN(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004993077	0	41	0.0	-57.42	324.42	0.80	-56.62
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004993078	0	38	0.0	-87.96	323.69	0.20	-87.76
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004993079	0	37	0.0	-54.88	316.54	-2.10	-56.98
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(=O)OC	REAL250004993080	1	34	0.0	-37.98	294.23	-2.88	-40.86
CCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004993081	0	41	0.0	-62.99	324.04	-0.36	-63.35
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004993083	0	33	0.0	-39.73	272.27	-4.27	-44.00
CCN(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004993084	1	34	0.0	-44.33	272.56	-2.25	-46.58
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004993085	0	35	0.0	-40.69	293.22	-3.69	-44.38
CCN(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004993086	0	36	0.0	-58.49	292.91	-0.16	-58.65
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004993087	0	37	0.0	-43.71	311.92	-1.97	-45.68
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004993088	0	38	0.0	-51.72	299.25	-1.20	-52.92
CCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004993090	0	38	0.0	-59.19	300.62	-0.73	-59.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004993091	1	34	0.0	-43.16	293.00	-3.95	-47.11
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004993092	0	41	0.0	-61.06	312.88	-0.08	-61.14
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004993093	0	34	0.0	-75.92	297.10	-2.43	-78.35
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)(F)F	REAL250004993094	0	31	0.0	-38.88	277.13	-2.42	-41.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004993095	1	34	0.0	-76.93	305.78	-2.87	-79.80
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004993096	0	39	0.0	-53.08	308.63	-2.36	-55.44
CCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004993097	0	41	0.0	-57.87	324.92	0.76	-57.11
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004993098	0	41	0.0	-50.72	322.80	-0.69	-51.41
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004993100	0	37	0.0	-73.45	308.56	-3.13	-76.58
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004993101	0	36	0.0	-54.30	300.22	-3.41	-57.71
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004993102	0	41	0.0	-59.03	312.05	-0.68	-59.71
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004993103	0	41	0.0	-71.46	321.90	0.12	-71.34
CCN(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004993104	0	41	0.0	-53.56	322.22	-0.22	-53.78
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004993105	0	35	0.0	-64.01	297.60	-0.86	-64.87
CCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004993106	0	36	0.0	-74.05	296.95	-2.40	-76.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004993107	1	36	0.0	-74.59	302.54	-0.30	-74.89
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=N1	REAL250004993108	1	37	0.0	-36.40	313.32	-1.00	-37.40
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004993109	0	39	0.0	-60.05	309.57	-0.04	-60.09
CCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004993110	0	38	0.0	-58.72	308.70	0.04	-58.68
CCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004993111	0	42	0.0	-66.28	325.05	-2.46	-68.74
CCN(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004993112	0	42	0.0	-80.68	339.07	-0.78	-81.46
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993113	1	37	0.0	-44.64	304.17	-1.35	-45.99
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CC=NC=C1	REAL250004993114	0	37	0.0	-43.60	315.47	-1.67	-45.27
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004993116	0	42	0.0	-43.99	333.81	0.20	-43.79
CCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004993117	0	39	0.0	-68.47	313.27	-3.03	-71.50
CCN(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004993118	0	41	0.0	-56.80	323.23	0.30	-56.50
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004993120	0	39	0.0	-51.45	316.09	-1.67	-53.12
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004993121	0	42	0.0	-47.63	313.16	-2.17	-49.80
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004993122	0	36	0.0	-49.76	294.17	-5.20	-54.96
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004993123	0	41	0.0	-38.57	318.54	0.48	-38.09
CCN(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004993124	1	34	0.0	-45.02	282.66	-3.05	-48.07
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004993125	0	42	0.0	-61.10	317.34	0.64	-60.46
CCN(C)S(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004993126	0	41	0.0	-46.02	335.62	1.98	-44.04
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004993127	0	44	0.0	-44.35	341.46	0.26	-44.09
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CN1C=NC=N1	REAL250004993128	1	34	0.0	-37.51	294.89	-0.86	-38.37
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004993129	0	41	0.0	-48.53	342.49	0.88	-47.65
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004993130	0	41	0.0	-48.16	342.59	0.90	-47.26
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004993131	0	36	0.0	-66.36	302.03	-2.32	-68.68
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004993132	0	39	0.0	-80.66	306.82	-0.91	-81.57
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004993133	0	44	0.0	-42.73	342.62	0.58	-42.15
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004993134	0	32	0.0	-45.92	287.15	-1.58	-47.50
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004993135	0	42	0.0	-44.50	335.33	-1.76	-46.26
CCN(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004993136	0	36	0.0	-68.22	301.72	-1.13	-69.35
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004993137	0	39	0.0	-63.42	314.15	0.36	-63.06
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004993138	0	39	0.0	-43.16	300.39	0.02	-43.14
CCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004993140	0	39	0.0	-58.50	308.94	-0.95	-59.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004993141	1	32	0.0	-52.27	281.51	-2.56	-54.83
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004993142	0	42	0.0	-38.95	332.84	1.15	-37.80
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004993143	0	39	0.0	-39.65	308.42	0.36	-39.29
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004993144	0	44	0.0	-40.75	334.13	0.49	-40.26
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004993145	0	38	0.0	-60.29	304.97	-0.30	-60.59
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004993146	0	41	0.0	-71.68	315.97	-0.35	-72.03
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004993147	0	39	0.0	-38.88	317.46	0.66	-38.22
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004993149	0	35	0.0	-51.45	296.66	-1.34	-52.79
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004993150	0	36	0.0	-47.71	299.75	-3.44	-51.15
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004993151	0	42	0.0	-60.74	327.77	0.69	-60.05
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004993153	0	39	0.0	-46.70	313.69	-2.68	-49.38
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004993154	1	38	0.0	-62.96	321.84	-1.98	-64.94
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004993155	0	38	0.0	-43.66	294.90	-0.11	-43.77
CCN(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004993156	0	36	0.0	-40.07	299.19	-1.31	-41.38
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004993157	0	38	0.0	-60.71	305.49	-0.34	-61.05
CCN(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004993158	0	32	0.0	-73.55	287.69	-2.30	-75.85
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004993159	0	35	0.0	-41.10	292.21	-0.51	-41.61
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(C)CC)C[NH2+]C1	REAL250004993160	0	36	0.0	-59.72	298.80	-0.91	-60.63
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004993161	0	39	0.0	-84.50	322.24	1.44	-83.06
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004993162	0	41	0.0	-60.33	319.74	0.08	-60.25
C=CC1(CC(=O)[N-]S(=O)(=O)N(C)CC)CC[NH2+]CC1	REAL250004993163	0	42	0.0	-66.81	318.84	0.38	-66.43
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004993164	0	42	0.0	-41.25	327.16	0.74	-40.51
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004993165	0	38	0.0	-46.35	299.44	-0.25	-46.60
CCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004993166	0	34	0.0	-45.85	304.67	-0.36	-46.21
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004993167	0	42	0.0	-42.77	326.05	0.73	-42.04
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004993168	0	42	0.0	-39.09	328.93	1.03	-38.06
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004993169	0	32	0.0	-50.10	279.79	-2.65	-52.75
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004993170	0	42	0.0	-63.03	339.39	1.15	-61.88
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004993172	0	42	0.0	-45.91	318.86	0.25	-45.66
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004993173	0	38	0.0	-45.02	298.04	-0.28	-45.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004993174	0	34	0.0	-51.66	297.38	-2.67	-54.33
CCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004993175	0	37	0.0	-47.00	290.57	-1.73	-48.73
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004993176	0	39	0.0	-40.78	313.24	0.27	-40.51
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC(C)=CC(C)=C1	REAL250004993177	1	41	0.0	-43.23	342.17	0.66	-42.57
CCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004993178	0	35	0.0	-44.42	289.71	-1.06	-45.48
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004993179	0	38	0.0	-44.99	298.01	-0.29	-45.28
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004993180	0	42	0.0	-52.94	318.32	0.67	-52.27
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004993181	0	35	0.0	-48.72	298.25	-1.55	-50.27
CCN(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004993182	0	35	0.0	-66.42	297.92	-3.49	-69.91
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004993183	0	40	0.0	-47.96	334.23	-1.21	-49.17
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004993184	0	36	0.0	-43.07	294.13	-0.05	-43.12
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004993185	0	40	0.0	-73.00	326.17	1.01	-71.99
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004993186	0	41	0.0	-79.75	323.03	-0.49	-80.24
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004993187	0	41	0.0	-49.44	299.72	-0.40	-49.84
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004993188	0	44	0.0	-52.89	330.04	0.70	-52.19
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004993189	0	39	0.0	-43.74	304.05	0.04	-43.70
CCN(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004993191	0	36	0.0	-67.70	302.05	-1.20	-68.90
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CS1	REAL250004993192	1	35	0.0	-41.02	311.15	-0.79	-41.81
CCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004993193	0	38	0.0	-71.69	312.46	-0.91	-72.60
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CC[NH2+]CC1	REAL250004993194	0	40	0.0	-55.66	319.67	1.07	-54.59
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004993197	0	40	0.0	-74.08	326.68	-2.54	-76.62
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004993200	0	42	0.0	-58.57	333.76	1.11	-57.46
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C1=CC=CC=C1	REAL250004993202	0	41	0.0	-39.52	335.22	0.77	-38.75
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004993203	0	39	0.0	-60.25	322.36	-0.51	-60.76
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004993204	0	38	0.0	-37.49	305.23	0.07	-37.42
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004993205	0	39	0.0	-42.52	300.01	-0.23	-42.75
CCN(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004993206	0	39	0.0	-68.14	304.89	0.79	-67.35
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250004993207	1	39	0.0	-49.43	312.31	-2.23	-51.66
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004993208	0	39	0.0	-62.98	308.90	-0.02	-63.00
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993209	0	37	0.0	-62.98	301.09	-1.34	-64.32
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004993210	0	41	0.0	-60.75	336.55	0.64	-60.11
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004993211	0	39	0.0	-49.08	307.80	-0.67	-49.75
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004993212	0	38	0.0	-76.53	324.56	-0.00	-76.53
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004993213	0	38	0.0	-67.67	304.87	-1.24	-68.91
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)OC	REAL250004993214	1	35	0.0	-45.01	291.60	-3.72	-48.73
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CN(C)N=C1	REAL250004993215	1	38	0.0	-46.01	323.82	-2.16	-48.17
CCN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004993216	0	42	0.0	-71.85	331.10	-0.24	-72.09
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004993217	0	38	0.0	-65.07	304.70	-0.41	-65.48
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004993218	0	38	0.0	-40.61	306.68	-0.35	-40.96
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004993219	0	38	0.0	-40.57	306.66	-0.35	-40.92
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004993220	0	36	0.0	-48.52	294.40	-3.11	-51.63
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004993221	1	35	0.0	-70.21	298.29	-1.16	-71.37
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004993222	0	41	0.0	-57.59	322.23	0.05	-57.54
CCN(C)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004993223	0	40	0.0	-56.01	311.57	-0.61	-56.62
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004993224	0	41	0.0	-58.13	316.31	0.39	-57.74
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004993225	0	42	0.0	-40.64	329.27	1.00	-39.64
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004993226	0	38	0.0	-45.88	304.15	-0.83	-46.71
CCN(C)S(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004993227	0	39	0.0	-60.41	313.67	-0.02	-60.43
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004993228	0	41	0.0	-45.62	329.35	-0.47	-46.09
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004993229	0	42	0.0	-48.25	330.36	0.34	-47.91
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004993230	0	42	0.0	-46.63	315.40	-0.42	-47.05
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004993233	0	42	0.0	-56.94	334.43	-0.11	-57.05
CCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004993234	0	38	0.0	-56.93	302.10	-0.17	-57.10
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004993235	0	42	0.0	-82.48	324.72	-0.55	-83.03
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004993237	0	39	0.0	-44.12	309.31	0.13	-43.99
CCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004993238	0	38	0.0	-70.89	304.77	-1.38	-72.27
CCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004993239	0	40	0.0	-69.51	312.41	0.80	-68.71
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004993241	0	41	0.0	-46.83	336.98	-2.11	-48.94
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004993243	0	38	0.0	-40.57	306.67	-0.38	-40.95
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004993244	0	42	0.0	-47.36	332.59	-2.12	-49.48
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004993246	0	36	0.0	-66.37	298.43	-3.47	-69.84
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004993247	0	38	0.0	-65.54	301.91	-0.17	-65.71
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004993248	0	40	0.0	-42.40	310.54	-0.87	-43.27
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004993250	1	35	0.0	-43.13	296.15	-0.57	-43.70
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004993251	0	42	0.0	-53.42	319.64	-0.51	-53.93
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004993252	0	38	0.0	-67.66	304.86	-1.24	-68.90
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004993253	0	39	0.0	-74.18	313.70	-1.86	-76.04
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004993254	0	42	0.0	-61.25	322.60	0.33	-60.92
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004993256	0	38	0.0	-66.72	310.23	-0.19	-66.91
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004993257	0	41	0.0	-76.74	314.89	-0.80	-77.54
CCN(C)S(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004993258	0	39	0.0	-70.79	322.14	-2.45	-73.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004993262	0	34	0.0	-82.17	298.10	-2.50	-84.67
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004993263	0	39	0.0	-55.10	316.62	1.41	-53.69
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004993264	0	41	0.0	-58.61	339.60	0.51	-58.10
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004993265	0	42	0.0	-57.55	310.88	-0.03	-57.58
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004993266	0	40	0.0	-37.65	319.43	-1.31	-38.96
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004993267	1	31	0.0	-82.25	279.60	-3.27	-85.52
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004993268	0	42	0.0	-44.42	315.07	0.05	-44.37
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004993269	0	41	0.0	-53.11	320.60	-0.35	-53.46
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004993270	0	39	0.0	-58.51	307.21	0.47	-58.04
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004993272	0	39	0.0	-70.76	310.75	-1.70	-72.46
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004993273	0	39	0.0	-42.77	296.77	-0.54	-43.31
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004993274	0	42	0.0	-73.98	328.88	0.81	-73.17
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004993275	0	39	0.0	-42.42	305.62	0.87	-41.55
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)SC	REAL250004993276	0	35	0.0	-38.42	298.16	-1.86	-40.28
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CSC=C1	REAL250004993277	0	35	0.0	-40.94	310.73	-0.98	-41.92
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004993278	0	42	0.0	-44.66	314.95	0.05	-44.61
CCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004993279	1	36	0.0	-55.16	299.96	-1.00	-56.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004993281	0	38	0.0	-68.74	326.69	-1.88	-70.62
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004993282	0	41	0.0	-87.96	335.25	0.46	-87.50
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004993283	0	39	0.0	-47.29	310.41	-1.93	-49.22
CCN(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004993284	0	39	0.0	-71.43	317.65	-2.74	-74.17
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004993285	0	41	0.0	-47.47	334.33	1.30	-46.17
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004993286	0	40	0.0	-42.03	317.42	-0.74	-42.77
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004993287	0	36	0.0	-47.60	290.60	-1.52	-49.12
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004993288	0	32	0.0	-68.50	283.76	-4.41	-72.91
CCN(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004993288	1	32	0.0	-84.64	283.76	-4.37	-89.01
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004993289	0	38	0.0	-38.28	302.11	0.11	-38.17
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004993290	0	39	0.0	-68.36	308.35	-0.07	-68.43
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004993291	0	37	0.0	-40.43	292.51	-1.40	-41.83
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004993292	0	37	0.0	-41.69	295.42	-1.50	-43.19
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004993293	0	38	0.0	-37.93	302.19	0.13	-37.80
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004993294	0	36	0.0	-46.55	297.61	-0.71	-47.26
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004993296	0	40	0.0	-43.40	317.30	-0.89	-44.29
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004993297	0	38	0.0	-65.53	301.89	-0.16	-65.69
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004993298	0	42	0.0	-62.03	323.80	0.59	-61.44
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004993299	0	34	0.0	-50.56	300.81	-1.74	-52.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004993300	1	34	0.0	-78.70	305.46	-2.92	-81.62
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004993301	0	36	0.0	-61.29	296.26	-0.43	-61.72
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004993302	0	39	0.0	-56.57	315.12	-0.02	-56.59
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004993303	0	41	0.0	-43.63	309.99	0.94	-42.69
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004993304	0	39	0.0	-44.95	312.23	0.77	-44.18
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004993305	0	36	0.0	-44.60	285.20	-3.46	-48.06
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004993306	0	41	0.0	-67.50	316.73	-0.12	-67.62
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004993307	0	39	0.0	-46.18	310.43	-0.19	-46.37
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004993308	0	36	0.0	-43.80	287.89	-0.33	-44.13
CCN(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004993310	0	34	0.0	-74.20	287.64	-4.09	-78.29
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004993313	0	39	0.0	-69.64	314.20	0.18	-69.46
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004993314	0	42	0.0	-58.82	320.62	0.83	-57.99
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004993315	0	34	0.0	-63.36	308.58	-2.78	-66.14
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004993316	1	31	0.0	-77.20	288.77	-3.49	-80.69
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004993317	0	35	0.0	-68.69	301.55	-2.54	-71.23
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004993318	0	44	0.0	-53.13	340.43	1.02	-52.11
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004993319	0	43	0.0	-51.30	328.54	-0.05	-51.35
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CNC=N1	REAL250004993321	1	35	0.0	-42.79	301.84	-2.43	-45.22
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CN=CN1	REAL250004993321	1	35	0.0	-42.76	299.95	-2.45	-45.21
CCN(C)S(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004993322	0	42	0.0	-70.32	339.91	0.30	-70.02
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004993323	0	42	0.0	-72.55	328.57	0.83	-71.72
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004993324	0	38	0.0	-54.94	300.18	-0.52	-55.46
CCN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004993325	0	42	0.0	-72.41	336.05	1.22	-71.19
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004993326	0	34	0.0	-67.13	282.76	-2.23	-69.36
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004993327	0	34	0.0	-85.23	301.11	-2.50	-87.73
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004993328	0	37	0.0	-42.50	311.84	-1.57	-44.07
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004993329	0	36	0.0	-57.22	292.11	-1.56	-58.78
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004993330	0	36	0.0	-67.29	291.49	-0.51	-67.80
CCN(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004993331	0	36	0.0	-68.15	297.60	-3.48	-71.63
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004993332	0	39	0.0	-59.60	310.36	-2.88	-62.48
CCN(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004993333	0	39	0.0	-60.67	306.53	-0.65	-61.32
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004993334	0	36	0.0	-68.98	290.29	-0.21	-69.19
CCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004993335	0	39	0.0	-56.23	307.30	0.04	-56.19
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004993336	0	36	0.0	-68.55	298.51	-1.02	-69.57
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004993337	0	44	0.0	-63.35	328.90	0.63	-62.72
CCN(C)S(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004993338	0	39	0.0	-91.94	320.06	0.49	-91.45
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004993339	0	37	0.0	-49.35	293.48	-2.34	-51.69
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004993341	0	39	0.0	-63.26	311.33	-0.77	-64.03
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004993342	0	38	0.0	-52.08	308.31	-0.33	-52.41
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004993343	1	33	0.0	-69.54	288.12	-1.29	-70.83
CCN(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004993344	0	39	0.0	-67.29	313.52	-0.60	-67.89
CCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004993345	0	38	0.0	-53.95	301.48	-0.56	-54.51
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004993346	0	39	0.0	-58.39	312.76	-0.86	-59.25
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004993347	0	38	0.0	-65.50	306.19	-1.35	-66.85
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004993348	0	36	0.0	-52.64	291.41	-0.58	-53.22
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004993349	0	39	0.0	-70.05	300.98	0.20	-69.85
CCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004993350	0	36	0.0	-55.41	296.11	-0.49	-55.90
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004993351	0	38	0.0	-53.18	312.14	-0.44	-53.62
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004993352	0	41	0.0	-58.84	322.63	0.04	-58.80
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004993353	0	35	0.0	-74.73	293.01	-1.70	-76.43
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004993354	0	35	0.0	-69.10	295.89	-1.69	-70.79
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004993355	0	40	0.0	-57.66	320.61	-0.30	-57.96
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004993356	0	35	0.0	-38.20	299.07	-0.47	-38.67
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004993357	0	38	0.0	-39.44	313.30	-2.75	-42.19
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004993358	0	39	0.0	-51.81	306.12	-0.80	-52.61
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H]1C1=CC=CC=C1	REAL250004993359	1	39	0.0	-53.86	324.01	0.58	-53.28
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004993360	0	39	0.0	-46.46	310.21	-2.49	-48.95
CCN(C)S(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004993361	0	43	0.0	-80.50	338.32	-3.08	-83.58
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250004993362	0	32	0.0	-56.66	276.87	-2.22	-58.88
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004993364	0	40	0.0	-77.39	323.40	-2.60	-79.99
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004993365	0	36	0.0	-41.21	287.92	-0.41	-41.62
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004993366	0	39	0.0	-43.11	317.40	-1.70	-44.81
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N(C)CC)C1	REAL250004993367	0	39	0.0	-41.54	321.27	-1.57	-43.11
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004993368	0	39	0.0	-48.85	307.83	-0.07	-48.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004993369	0	35	0.0	-80.49	306.73	-2.71	-83.20
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993370	1	39	0.0	-44.24	310.85	-2.98	-47.22
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993371	1	39	0.0	-45.91	309.89	-2.72	-48.63
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993372	0	39	0.0	-42.15	311.29	-2.59	-44.74
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993373	0	37	0.0	-40.56	296.82	-2.01	-42.57
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993374	0	39	0.0	-42.17	311.29	-2.59	-44.76
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993375	0	40	0.0	-38.08	313.22	-1.21	-39.29
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)[C@H]2C[C@H]21	REAL250004993376	0	38	0.0	-71.63	307.56	-2.55	-74.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004993377	0	40	0.0	-48.01	310.20	-1.40	-49.41
O=C([N-]S(=O)(=O)N1CCOCC1)C12CCC1CC[NH2+]2	REAL250004993378	0	38	0.0	-47.50	301.21	-1.76	-49.26
O=C([N-]S(=O)(=O)N1CCOCC1)C12CC(C1)C[NH2+]2	REAL250004993380	0	35	0.0	-48.19	286.97	-2.56	-50.75
O=C([N-]S(=O)(=O)N1CCOCC1)C12CCC(C[NH2+]1)C2	REAL250004993381	0	38	0.0	-46.46	301.84	-1.94	-48.40
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993382	1	37	0.0	-45.70	306.51	-2.91	-48.61
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993383	0	42	0.0	-42.29	332.79	-1.81	-44.10
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993384	0	42	0.0	-42.30	332.78	-1.81	-44.11
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993385	0	40	0.0	-59.01	319.61	-1.24	-60.25
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993386	0	37	0.0	-52.91	296.32	-2.31	-55.22
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CCC[NH2+]CC1	REAL250004993387	0	38	0.0	-71.90	301.51	-1.40	-73.30
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993388	0	36	0.0	-67.34	289.36	-3.58	-70.92
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993389	0	42	0.0	-49.41	318.88	-2.83	-52.24
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993390	0	40	0.0	-58.30	312.33	-2.06	-60.36
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993391	0	34	0.0	-48.65	283.83	-3.74	-52.39
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993392	0	36	0.0	-42.74	284.96	-3.57	-46.31
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993393	0	35	0.0	-78.19	291.48	-3.21	-81.40
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993394	0	37	0.0	-45.44	298.60	-2.71	-48.15
CC(C)C(C(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)[NH3+]	REAL250004993395	0	42	0.0	-41.93	316.66	-1.69	-43.62
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993396	1	37	0.0	-51.57	314.55	-2.96	-54.53
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993397	0	40	0.0	-67.48	311.89	-2.56	-70.04
CCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC[NH2+]1	REAL250004993398	0	40	0.0	-47.26	311.46	-1.15	-48.41
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993399	0	37	0.0	-59.79	302.00	-2.00	-61.79
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CO1	REAL250004993400	0	34	0.0	-76.07	296.44	-3.85	-79.92
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993402	0	37	0.0	-68.71	301.47	-4.10	-72.81
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993403	0	37	0.0	-56.17	301.31	-2.93	-59.10
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)N3CCOCC3)(C1)C2	REAL250004993404	0	38	0.0	-81.65	312.61	-2.48	-84.13
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993405	0	40	0.0	-56.50	313.14	-1.55	-58.05
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993406	0	37	0.0	-70.11	300.68	-3.09	-73.20
O=C([N-]S(=O)(=O)N1CCOCC1)C(F)C1CC[NH2+]C1	REAL250004993407	0	37	0.0	-52.86	300.98	-2.26	-55.12
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993408	0	38	0.0	-54.01	309.34	-4.79	-58.80
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993410	0	37	0.0	-39.70	292.33	-2.99	-42.69
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993411	0	40	0.0	-67.35	315.88	-2.57	-69.92
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993412	0	40	0.0	-46.74	304.99	-2.51	-49.25
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993413	0	40	0.0	-57.37	309.35	-2.76	-60.13
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993414	0	40	0.0	-67.85	316.74	-2.46	-70.31
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)CC[NH2+]1	REAL250004993415	0	40	0.0	-62.61	316.26	-1.51	-64.12
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993416	0	34	0.0	-56.84	280.58	-3.58	-60.42
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993417	0	38	0.0	-61.96	302.39	-3.49	-65.45
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004993418	0	35	0.0	-43.27	285.82	-2.07	-45.34
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993419	0	35	0.0	-46.44	283.50	-3.77	-50.21
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993421	0	40	0.0	-52.86	329.29	-0.74	-53.60
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=CO1	REAL250004993422	1	33	0.0	-56.20	287.04	-7.38	-63.58
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1(F)F	REAL250004993423	0	34	0.0	-58.61	292.03	-3.46	-62.07
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004993424	0	35	0.0	-43.30	281.38	-2.25	-45.55
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993425	0	40	0.0	-53.79	316.99	-1.63	-55.42
O=C([N-]S(=O)(=O)N1CCOCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004993426	0	38	0.0	-70.85	303.56	-1.42	-72.27
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004993427	0	38	0.0	-58.96	295.64	-2.12	-61.08
O=C([N-]S(=O)(=O)N1CCOCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004993428	0	38	0.0	-46.77	302.16	-1.44	-48.21
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC[NH2+]1	REAL250004993429	0	34	0.0	-41.45	276.34	-2.81	-44.26
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC[NH2+]CC1	REAL250004993430	0	37	0.0	-64.96	295.28	-2.21	-67.17
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993433	0	33	0.0	-65.32	275.68	-4.23	-69.55
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1	REAL250004993434	0	37	0.0	-85.15	313.20	-1.92	-87.07
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC[NH2+]C1	REAL250004993435	0	37	0.0	-60.26	295.13	-2.24	-62.50
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993436	1	36	0.0	-44.67	288.31	-3.30	-47.97
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993437	1	39	0.0	-44.24	310.85	-2.98	-47.22
[NH3+]CCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993438	0	36	0.0	-70.29	297.18	-3.44	-73.73
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993440	1	33	0.0	-44.45	272.20	-4.23	-48.68
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993442	0	42	0.0	-44.04	323.75	-1.17	-45.21
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993444	0	42	0.0	-74.10	340.18	-1.88	-75.98
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004993446	1	37	0.0	-51.31	296.08	-3.16	-54.47
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004993447	0	37	0.0	-75.63	313.20	-1.93	-77.56
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993448	0	39	0.0	-71.97	318.68	-2.66	-74.63
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993453	0	40	0.0	-62.81	312.94	-1.48	-64.29
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993454	0	33	0.0	-55.02	275.93	-3.14	-58.16
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004993455	0	35	0.0	-41.83	285.76	-2.15	-43.98
CC([NH3+])(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993456	1	37	0.0	-47.88	298.18	-2.68	-50.56
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993457	0	33	0.0	-42.90	271.34	-4.16	-47.06
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993458	1	39	0.0	-47.47	308.87	-2.91	-50.38
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC[NH2+]C1	REAL250004993459	0	34	0.0	-54.33	276.42	-3.01	-57.34
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993460	0	34	0.0	-64.97	291.60	-7.16	-72.13
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993461	0	39	0.0	-62.37	308.68	-4.34	-66.71
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993462	0	37	0.0	-41.56	307.73	-1.28	-42.84
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993463	0	40	0.0	-59.38	309.34	-2.73	-62.11
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993464	0	37	0.0	-51.67	307.60	-1.57	-53.24
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993466	0	36	0.0	-39.64	293.22	-2.33	-41.97
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993467	0	39	0.0	-51.74	314.78	-1.77	-53.51
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993468	0	34	0.0	-39.50	286.04	-2.12	-41.62
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1CCCC[NH2+]1	REAL250004993469	0	37	0.0	-40.47	295.71	-2.07	-42.54
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993471	0	33	0.0	-41.80	271.24	-3.21	-45.01
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993472	1	36	0.0	-45.10	287.41	-3.63	-48.73
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CCC[NH2+]1	REAL250004993473	0	34	0.0	-41.48	276.35	-2.81	-44.29
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CCCC[NH2+]1	REAL250004993475	0	37	0.0	-40.09	295.07	-2.04	-42.13
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993477	1	36	0.0	-45.15	287.00	-3.63	-48.78
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993478	1	39	0.0	-44.90	306.32	-2.66	-47.56
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004993479	0	35	0.0	-69.34	288.93	-2.18	-71.52
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993480	0	37	0.0	-40.11	296.57	-1.97	-42.08
O=C([N-]S(=O)(=O)N1CCOCC1)C1C[NH2+]CCO1	REAL250004993481	0	35	0.0	-63.04	287.34	-3.41	-66.45
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993482	0	33	0.0	-41.58	276.05	-2.84	-44.42
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993483	0	34	0.0	-64.98	279.85	-3.79	-68.77
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993484	1	36	0.0	-44.92	293.70	-3.48	-48.40
O=C([N-]S(=O)(=O)N1CCOCC1)C1CSC[NH2+]1	REAL250004993485	1	32	0.0	-39.84	278.36	-2.96	-42.80
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993487	0	33	0.0	-41.83	271.26	-3.19	-45.02
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993488	1	39	0.0	-44.89	315.20	-2.69	-47.58
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993490	0	40	0.0	-49.96	312.87	-1.51	-51.47
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993491	0	33	0.0	-60.85	271.58	-4.34	-65.19
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC[NH2+]CC1	REAL250004993492	0	40	0.0	-54.05	309.00	-1.82	-55.87
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC[NH2+]C1	REAL250004993493	0	40	0.0	-44.17	308.97	-1.60	-45.77
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC[NH2+]C1	REAL250004993494	0	37	0.0	-53.35	295.44	-2.49	-55.84
CCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC[NH2+]C1	REAL250004993495	0	40	0.0	-54.54	309.33	-1.16	-55.70
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993496	0	33	0.0	-42.88	271.34	-4.15	-47.03
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993497	0	33	0.0	-42.87	271.34	-4.15	-47.02
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993498	0	40	0.0	-75.97	315.88	-2.56	-78.53
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993499	0	40	0.0	-59.45	309.35	-2.73	-62.18
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993500	0	39	0.0	-40.57	303.94	-2.76	-43.33
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004993502	1	34	0.0	-51.21	277.53	-3.73	-54.94
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC[NH2+]1	REAL250004993504	0	37	0.0	-45.23	295.24	-2.22	-47.45
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993505	0	38	0.0	-40.33	304.30	-3.61	-43.94
[NH3+]CCOCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993508	0	34	0.0	-61.31	287.99	-4.55	-65.86
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993509	0	39	0.0	-62.24	310.05	-3.06	-65.30
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993510	0	36	0.0	-64.05	293.66	-3.50	-67.55
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCCC[NH2+]1	REAL250004993511	0	40	0.0	-38.78	307.18	-1.56	-40.34
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993512	0	36	0.0	-40.56	286.61	-3.53	-44.09
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004993513	0	34	0.0	-78.59	296.13	-3.85	-82.44
O=C([N-]S(=O)(=O)N1CCOCC1)C12CCC(CC1)[NH2+]2	REAL250004993514	0	38	0.0	-45.38	301.79	-2.05	-47.43
O=C([N-]S(=O)(=O)N1CCOCC1)C1(F)CC[NH2+]C1	REAL250004993515	0	34	0.0	-56.70	283.69	-2.94	-59.64
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993516	0	39	0.0	-60.47	308.25	-4.64	-65.11
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993517	1	33	0.0	-44.43	272.18	-4.25	-48.68
[NH3+]C(CC(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993518	0	37	0.0	-41.19	301.27	-2.61	-43.80
O=C([N-]S(=O)(=O)N1CCOCC1)C1C[NH2+]CC12CC2	REAL250004993520	0	38	0.0	-59.10	307.22	-1.86	-60.96
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993522	0	39	0.0	-68.18	300.63	-3.00	-71.18
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC12CC[NH2+]C2	REAL250004993523	0	38	0.0	-55.70	307.32	-1.66	-57.36
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)C[NH2+]C1	REAL250004993524	0	34	0.0	-54.32	278.82	-3.28	-57.60
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993525	0	34	0.0	-64.51	282.72	-4.74	-69.25
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993526	0	32	0.0	-43.57	281.80	-2.35	-45.92
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993530	0	41	0.0	-60.29	327.06	-3.28	-63.57
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993531	1	42	0.0	-44.21	329.08	-2.32	-46.53
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993532	0	39	0.0	-40.91	315.34	-1.41	-42.32
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004993533	0	37	0.0	-46.61	293.15	-1.96	-48.57
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993534	0	36	0.0	-40.18	292.94	-2.35	-42.53
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993535	0	39	0.0	-39.86	314.43	-1.59	-41.45
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993536	0	37	0.0	-38.11	302.93	-1.61	-39.72
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993537	0	38	0.0	-68.39	307.22	-2.88	-71.27
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993538	0	40	0.0	-43.06	305.43	-1.41	-44.47
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993539	0	37	0.0	-63.35	296.03	-2.18	-65.53
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1C[NH2+]CCO1	REAL250004993540	0	35	0.0	-63.11	287.31	-3.43	-66.54
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004993542	0	37	0.0	-44.59	296.15	-3.04	-47.63
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)C[NH2+]CCO1	REAL250004993543	0	38	0.0	-45.58	301.34	-3.76	-49.34
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993544	1	37	0.0	-44.66	303.64	-2.68	-47.34
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993545	0	40	0.0	-64.64	319.13	-1.45	-66.09
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993547	1	40	0.0	-44.73	328.01	-2.13	-46.86
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1C[NH2+]CCO1	REAL250004993548	0	35	0.0	-63.08	287.33	-3.42	-66.50
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993549	0	42	0.0	-40.51	319.84	-2.35	-42.86
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004993550	0	40	0.0	-53.54	308.94	-1.74	-55.28
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCC1	REAL250004993551	1	37	0.0	-45.52	299.90	-2.87	-48.39
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993552	0	36	0.0	-55.83	293.32	-2.46	-58.29
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993554	0	36	0.0	-42.96	287.51	-2.48	-45.44
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993555	0	34	0.0	-65.37	280.50	-3.80	-69.17
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC[NH2+]1	REAL250004993556	0	40	0.0	-48.12	308.03	-1.43	-49.55
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993557	0	36	0.0	-61.84	287.87	-3.71	-65.55
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993559	0	37	0.0	-43.64	304.63	-1.84	-45.48
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC[NH2+]CC1	REAL250004993560	0	40	0.0	-67.58	306.08	-1.48	-69.06
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993561	0	40	0.0	-40.83	316.58	-1.43	-42.26
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCC[NH2+]C1	REAL250004993562	0	40	0.0	-54.58	306.30	-1.69	-56.27
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993563	0	39	0.0	-65.15	318.92	-1.56	-66.71
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993565	1	42	0.0	-45.12	332.77	-2.18	-47.30
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993566	0	40	0.0	-55.71	311.92	-2.70	-58.41
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993567	0	42	0.0	-40.51	319.84	-2.36	-42.87
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CSC[NH2+]1	REAL250004993568	1	32	0.0	-42.55	276.89	-2.99	-45.54
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993569	0	37	0.0	-41.98	297.27	-2.26	-44.24
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993571	1	40	0.0	-51.39	315.87	-2.47	-53.86
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCOC1	REAL250004993572	1	38	0.0	-46.86	306.56	-4.80	-51.66
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993573	0	42	0.0	-41.85	324.45	-2.21	-44.06
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993575	0	35	0.0	-40.19	283.36	-5.58	-45.77
O=C([N-]S(=O)(=O)N1CCOCC1)C1C2[NH2+]CCOC21	REAL250004993576	1	36	0.0	-49.31	284.80	-3.36	-52.67
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993577	0	37	0.0	-40.93	304.24	-5.03	-45.96
O=C([N-]S(=O)(=O)N1CCOCC1)C1C2CCC[NH2+]C21	REAL250004993578	0	38	0.0	-56.46	302.86	-1.51	-57.97
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993579	1	34	0.0	-44.80	282.87	-3.36	-48.16
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993580	1	40	0.0	-49.96	309.73	-2.29	-52.25
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993581	0	40	0.0	-58.14	310.99	-2.03	-60.17
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993583	0	38	0.0	-74.13	307.97	-3.74	-77.87
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993584	0	36	0.0	-66.96	292.86	-3.72	-70.68
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993585	0	40	0.0	-59.04	319.61	-1.23	-60.27
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993586	0	33	0.0	-41.82	271.26	-3.18	-45.00
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993587	0	34	0.0	-48.77	282.11	-2.32	-51.09
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993588	1	39	0.0	-44.85	315.19	-2.69	-47.54
O=C([N-]S(=O)(=O)N1CCOCC1)C12COC(C[NH2+]1)C2	REAL250004993592	0	36	0.0	-45.45	293.60	-4.36	-49.81
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993593	0	37	0.0	-68.08	297.58	-3.24	-71.32
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC[NH2+]C1	REAL250004993594	0	32	0.0	-64.98	271.39	-3.09	-68.07
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CCC[NH2+]C1	REAL250004993595	0	35	0.0	-64.44	286.60	-2.17	-66.61
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1CCC[NH2+]C1	REAL250004993599	0	37	0.0	-60.24	295.12	-2.26	-62.50
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993600	0	38	0.0	-67.54	312.08	-2.46	-70.00
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=CO1	REAL250004993601	0	34	0.0	-52.07	292.54	-3.90	-55.97
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993602	0	40	0.0	-48.03	309.81	-1.68	-49.71
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993604	0	40	0.0	-43.11	305.41	-1.41	-44.52
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993605	0	40	0.0	-60.51	315.99	-1.65	-62.16
[NH3+]CCSCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993606	0	34	0.0	-73.17	298.71	-3.65	-76.82
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993607	0	37	0.0	-41.03	297.09	-2.40	-43.43
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993608	0	37	0.0	-41.18	301.27	-2.61	-43.79
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993609	0	37	0.0	-40.93	303.31	-1.83	-42.76
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C[NH2+]1	REAL250004993610	0	40	0.0	-42.72	310.05	-1.39	-44.11
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)OC=C1	REAL250004993611	0	34	0.0	-49.55	290.90	-3.98	-53.53
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)[NH2+]C1	REAL250004993612	0	40	0.0	-45.13	309.06	-1.63	-46.76
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993613	1	39	0.0	-47.67	301.59	-3.07	-50.74
O=C([N-]S(=O)(=O)N1CCOCC1)C1(CF)CC[NH2+]C1	REAL250004993614	0	37	0.0	-46.11	300.56	-2.40	-48.51
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)[NH2+]C1	REAL250004993615	0	40	0.0	-45.12	309.03	-1.65	-46.77
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993616	0	37	0.0	-66.13	308.94	-4.84	-70.97
O=C([N-]S(=O)(=O)N1CCOCC1)C1[NH2+]CCC12CC2	REAL250004993617	0	38	0.0	-43.11	305.21	-1.39	-44.50
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993619	0	38	0.0	-67.34	312.66	-2.43	-69.77
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993620	0	37	0.0	-65.96	304.62	-3.03	-68.99
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993621	0	40	0.0	-71.23	323.52	-2.25	-73.48
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993622	0	37	0.0	-72.85	301.77	-3.08	-75.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004993623	0	37	0.0	-52.22	295.85	-3.27	-55.49
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)[NH2+]1	REAL250004993625	0	40	0.0	-37.65	316.25	-1.26	-38.91
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993626	0	39	0.0	-63.03	312.10	-2.69	-65.72
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993627	0	37	0.0	-63.13	302.59	-2.77	-65.90
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993628	0	36	0.0	-52.72	297.61	-2.30	-55.02
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993629	0	40	0.0	-67.35	315.88	-2.57	-69.92
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC[NH2+]C1	REAL250004993631	0	40	0.0	-54.43	314.75	-1.75	-56.18
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993632	0	40	0.0	-40.82	317.67	-1.71	-42.53
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993633	0	40	0.0	-41.67	317.55	-1.77	-43.44
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCO1	REAL250004993634	0	38	0.0	-48.56	305.48	-4.47	-53.03
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC=CC1	REAL250004993635	1	35	0.0	-49.61	288.02	-3.21	-52.82
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993636	0	33	0.0	-65.64	282.15	-4.19	-69.83
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993637	0	42	0.0	-54.92	325.25	-1.85	-56.77
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCCC1	REAL250004993638	1	40	0.0	-45.49	313.33	-2.07	-47.56
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC[C@@H]([NH3+])C1	REAL250004993640	0	40	0.0	-63.62	315.83	-2.70	-66.32
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993642	0	40	0.0	-41.68	317.59	-1.78	-43.46
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)CO1	REAL250004993643	0	38	0.0	-65.64	309.46	-4.81	-70.45
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993644	0	37	0.0	-52.26	310.41	-1.74	-54.00
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993645	0	40	0.0	-65.34	312.93	-1.51	-66.85
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993646	1	42	0.0	-42.32	321.99	-2.26	-44.58
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993647	0	40	0.0	-67.31	315.88	-2.59	-69.90
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=NO1	REAL250004993650	1	33	0.0	-81.59	290.62	-4.61	-86.20
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993651	0	37	0.0	-59.53	297.39	-3.27	-62.80
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCOCC3)C[C@@H]12	REAL250004993653	0	35	0.0	-67.14	292.79	-3.11	-70.25
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993656	0	42	0.0	-42.24	328.44	-2.07	-44.31
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004993657	0	38	0.0	-47.94	301.61	-2.86	-50.80
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004993658	0	34	0.0	-67.66	294.87	-5.73	-73.39
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=NN1	REAL250004993658	1	34	0.0	-83.99	294.78	-5.71	-89.70
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993659	0	40	0.0	-37.70	312.56	-1.20	-38.90
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993661	0	39	0.0	-41.92	306.44	-2.84	-44.76
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993662	0	39	0.0	-40.57	303.94	-2.75	-43.32
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993663	0	40	0.0	-38.15	313.22	-1.23	-39.38
CC12CC(C(=O)[N-]S(=O)(=O)N3CCOCC3)(C1)[NH2+]C2	REAL250004993664	0	38	0.0	-46.23	308.71	-2.09	-48.32
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993665	0	42	0.0	-43.53	328.32	-2.23	-45.76
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993666	0	40	0.0	-65.30	312.94	-1.50	-66.80
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)N1CCOCC1)C[NH2+]C2	REAL250004993668	0	38	0.0	-65.53	305.65	-1.70	-67.23
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993669	0	38	0.0	-44.78	296.21	-4.80	-49.58
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993670	0	36	0.0	-42.00	289.79	-3.35	-45.35
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993671	0	36	0.0	-42.04	289.79	-3.35	-45.39
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993672	0	37	0.0	-54.02	296.73	-3.25	-57.27
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)N3CCOCC3)(C1)OC2	REAL250004993673	0	36	0.0	-73.59	298.79	-5.43	-79.02
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993677	1	36	0.0	-44.94	293.70	-3.47	-48.41
CC1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CC[NH2+]C1	REAL250004993678	0	40	0.0	-54.49	311.28	-1.85	-56.34
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993679	0	36	0.0	-68.47	298.03	-3.68	-72.15
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993680	0	37	0.0	-46.16	296.51	-2.74	-48.90
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993681	0	38	0.0	-57.40	303.20	-2.90	-60.30
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004993682	0	38	0.0	-66.85	302.56	-1.88	-68.73
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)CO1	REAL250004993683	0	38	0.0	-66.12	307.79	-4.85	-70.97
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC[NH2+]CCC1	REAL250004993684	0	38	0.0	-68.30	301.42	-1.54	-69.84
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC([NH3+])C1	REAL250004993685	0	37	0.0	-66.79	299.07	-3.30	-70.09
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993686	0	38	0.0	-68.10	309.53	-2.36	-70.46
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993687	0	40	0.0	-53.98	312.53	-1.90	-55.88
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004993688	0	40	0.0	-64.47	320.31	-2.63	-67.10
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC=CC1	REAL250004993689	0	38	0.0	-53.42	302.53	-1.91	-55.33
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC[NH2+]C12CC2	REAL250004993690	0	38	0.0	-55.22	307.11	-1.82	-57.04
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993691	0	37	0.0	-76.64	306.10	-3.06	-79.70
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993692	0	37	0.0	-68.34	307.32	-3.01	-71.35
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCOCC3)C[C@H]12	REAL250004993693	0	35	0.0	-75.20	291.53	-3.10	-78.30
O=C([N-]S(=O)(=O)N1CCOCC1)C1C=CC[NH2+]C1	REAL250004993694	0	35	0.0	-57.75	286.78	-2.38	-60.13
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993696	1	38	0.0	-39.59	303.70	-3.40	-42.99
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004993697	0	38	0.0	-40.62	298.25	-1.73	-42.35
CC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C[NH2+]1	REAL250004993698	0	37	0.0	-54.96	297.11	-2.35	-57.31
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004993699	0	38	0.0	-47.17	315.22	1.01	-46.16
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004993700	0	36	0.0	-53.74	305.28	0.46	-53.28
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993701	1	38	0.0	-51.37	324.92	0.10	-51.27
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004993702	0	38	0.0	-63.35	310.84	0.60	-62.75
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004993703	0	37	0.0	-75.53	307.78	-0.56	-76.09
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004993704	0	35	0.0	-55.45	302.22	-0.72	-56.17
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004993705	0	37	0.0	-48.13	306.16	-0.63	-48.76
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004993706	0	36	0.0	-86.69	309.91	-0.19	-86.88
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004993707	0	38	0.0	-52.05	316.86	0.30	-51.75
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)C1	REAL250004993708	0	38	0.0	-67.01	319.97	0.98	-66.03
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004993709	0	38	0.0	-68.46	321.27	0.07	-68.39
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004993710	0	38	0.0	-78.62	320.14	-0.02	-78.64
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004993711	0	38	0.0	-44.46	310.81	0.01	-44.45
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004993712	0	35	0.0	-64.53	299.00	-0.57	-65.10
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004993713	0	36	0.0	-50.46	300.79	0.65	-49.81
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004993714	0	36	0.0	-47.25	297.64	0.75	-46.50
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004993715	0	35	0.0	-47.82	294.74	0.22	-47.60
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004993716	0	38	0.0	-72.85	313.68	0.78	-72.07
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004993717	0	34	0.0	-73.45	294.10	-1.22	-74.67
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004993718	0	38	0.0	-67.09	313.55	0.79	-66.30
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004993719	1	31	0.0	-52.08	272.16	-2.04	-54.12
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004993720	1	37	0.0	-50.83	306.73	-0.30	-51.13
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004993721	0	37	0.0	-79.19	315.60	-0.42	-79.61
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993722	1	34	0.0	-50.53	290.60	-1.21	-51.74
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993724	0	31	0.0	-48.98	272.79	-0.68	-49.66
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004993725	1	38	0.0	-55.92	314.50	-0.15	-56.07
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993727	0	34	0.0	-62.33	294.34	-0.13	-62.46
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004993728	0	36	0.0	-45.26	304.06	0.90	-44.36
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004993729	1	38	0.0	-52.01	316.60	0.33	-51.68
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004993730	0	34	0.0	-49.31	289.75	-1.15	-50.46
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004993731	0	35	0.0	-61.60	294.79	0.03	-61.57
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004993732	0	38	0.0	-47.29	326.14	1.73	-45.56
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004993733	0	38	0.0	-58.82	326.01	1.43	-57.39
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004993734	0	37	0.0	-45.56	311.64	0.68	-44.88
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004993735	0	35	0.0	-45.51	304.44	0.90	-44.61
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004993736	1	31	0.0	-52.05	272.15	-2.02	-54.07
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004993737	0	38	0.0	-46.28	313.69	1.03	-45.25
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993738	0	34	0.0	-48.02	289.67	-0.18	-48.20
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004993739	1	37	0.0	-51.16	305.80	-0.60	-51.76
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004993740	0	35	0.0	-48.87	295.94	0.15	-48.72
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004993741	0	38	0.0	-46.39	313.67	1.04	-45.35
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004993742	1	31	0.0	-51.90	271.77	-1.97	-53.87
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004993743	1	37	0.0	-50.85	306.68	-0.27	-51.12
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004993744	0	36	0.0	-77.74	307.71	0.82	-76.92
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004993745	0	38	0.0	-46.73	314.97	1.06	-45.67
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993746	0	34	0.0	-47.48	294.47	0.17	-47.31
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004993747	0	35	0.0	-73.48	298.96	-0.78	-74.26
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993748	1	37	0.0	-51.00	312.11	-0.46	-51.46
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993749	0	34	0.0	-47.99	289.67	-0.18	-48.17
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004993750	0	34	0.0	-68.20	290.00	-1.32	-69.52
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004993751	0	38	0.0	-59.57	313.84	0.53	-59.04
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004993752	0	34	0.0	-49.27	289.74	-1.13	-50.40
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004993753	0	34	0.0	-49.31	289.75	-1.15	-50.46
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004993754	1	35	0.0	-54.58	296.28	-0.64	-55.22
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004993755	0	38	0.0	-50.27	314.11	0.77	-49.50
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004993756	0	35	0.0	-69.32	306.40	-1.53	-70.85
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004993757	0	37	0.0	-71.62	312.07	-0.48	-72.10
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004993758	0	37	0.0	-66.34	304.66	-0.83	-67.17
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993759	1	34	0.0	-50.44	290.61	-1.23	-51.67
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004993760	0	38	0.0	-47.31	315.48	0.62	-46.69
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004993762	0	35	0.0	-61.00	297.36	-0.28	-61.28
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004993763	0	35	0.0	-68.12	305.02	-1.78	-69.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993764	0	33	0.0	-49.28	300.22	0.67	-48.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)CCC1	REAL250004993765	0	38	0.0	-52.86	312.23	1.04	-51.82
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993766	0	37	0.0	-46.26	311.35	0.66	-45.60
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004993767	0	38	0.0	-44.22	321.34	1.39	-42.83
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004993768	0	38	0.0	-71.84	315.11	0.82	-71.02
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004993769	0	38	0.0	-51.05	314.59	-0.05	-51.10
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004993770	1	38	0.0	-50.71	322.05	0.33	-50.38
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004993771	1	38	0.0	-51.78	318.49	0.11	-51.67
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993772	0	37	0.0	-63.26	311.74	0.55	-62.71
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993773	0	37	0.0	-47.69	308.53	0.56	-47.13
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004993774	0	35	0.0	-71.89	298.33	-0.83	-72.72
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004993775	0	37	0.0	-69.46	306.28	-0.71	-70.17
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004993776	0	38	0.0	-49.97	310.60	0.86	-49.11
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004993777	1	35	0.0	-50.41	301.28	-0.33	-50.74
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004993778	0	37	0.0	-75.24	311.28	-0.70	-75.94
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993779	0	34	0.0	-47.96	289.66	-0.15	-48.11
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)CC1	REAL250004993780	0	35	0.0	-53.77	300.38	0.77	-53.00
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004993782	0	38	0.0	-76.55	316.07	-0.19	-76.74
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004993783	0	33	0.0	-72.11	289.81	-0.09	-72.20
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004993784	0	36	0.0	-71.29	304.99	0.83	-70.46
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993785	1	35	0.0	-48.22	304.93	-0.71	-48.93
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004993788	0	38	0.0	-66.56	313.56	0.77	-65.79
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004993789	0	38	0.0	-47.30	315.49	0.61	-46.69
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004993790	0	38	0.0	-47.59	319.67	0.41	-47.18
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004993791	0	38	0.0	-73.60	323.03	-0.02	-73.62
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004993792	0	38	0.0	-77.00	319.74	-0.09	-77.09
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004993793	0	38	0.0	-59.28	314.92	-0.27	-59.55
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004993794	0	38	0.0	-70.76	320.99	0.24	-70.52
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993795	0	37	0.0	-59.92	316.02	0.72	-59.20
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004993796	1	36	0.0	-54.05	306.43	-0.19	-54.24
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004993797	0	34	0.0	-73.41	300.57	-1.18	-74.59
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993798	0	38	0.0	-59.44	328.82	1.27	-58.17
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004993800	0	38	0.0	-63.34	313.79	-0.01	-63.35
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004993801	0	36	0.0	-75.38	311.22	-0.09	-75.47
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993806	0	37	0.0	-48.36	308.20	-0.35	-48.71
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993807	0	37	0.0	-48.37	308.18	-0.33	-48.70
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004993808	0	38	0.0	-57.70	315.64	-0.23	-57.93
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993810	1	37	0.0	-50.77	312.12	-0.46	-51.23
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004993811	0	38	0.0	-51.96	315.05	0.11	-51.85
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004993812	0	32	0.0	-70.13	282.95	-1.26	-71.39
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004993813	0	38	0.0	-73.22	318.17	-0.28	-73.50
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004993814	0	36	0.0	-83.48	309.94	-0.06	-83.54
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004993815	0	36	0.0	-65.47	305.17	0.63	-64.84
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004993816	0	38	0.0	-63.62	316.11	0.70	-62.92
N#CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C(F)=C1	REAL250004993817	0	34	0.0	-67.07	315.33	0.66	-66.41
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993818	1	31	0.0	-48.07	293.39	-0.16	-48.23
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993819	1	34	0.0	-45.94	311.84	0.65	-45.29
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993821	0	31	0.0	-44.87	294.02	1.18	-43.69
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993823	0	34	0.0	-56.78	315.57	1.74	-55.04
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993824	0	34	0.0	-43.94	310.98	0.69	-43.25
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993825	1	31	0.0	-48.05	293.39	-0.16	-48.21
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993826	0	34	0.0	-43.67	310.90	1.71	-41.96
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993827	1	31	0.0	-47.54	293.39	-0.17	-47.71
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993828	0	34	0.0	-43.40	315.70	2.04	-41.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993829	0	34	0.0	-43.75	310.90	1.71	-42.04
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993830	0	34	0.0	-62.52	311.23	0.55	-61.97
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993831	0	34	0.0	-43.94	310.98	0.69	-43.25
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993832	0	34	0.0	-44.97	310.98	0.69	-44.28
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993833	1	34	0.0	-46.53	311.84	0.64	-45.89
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993834	0	34	0.0	-43.73	310.90	1.71	-42.02
N#CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(F)=C1	REAL250004993835	0	32	0.0	-64.48	304.17	0.62	-63.86
N#CC1=CC=C(F)C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004993836	0	34	0.0	-68.40	315.34	0.64	-67.76
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993837	1	31	0.0	-48.21	293.02	-0.10	-48.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993838	1	34	0.0	-46.88	311.85	0.64	-46.24
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993840	0	31	0.0	-45.57	294.02	1.17	-44.40
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993842	0	34	0.0	-57.81	315.58	1.73	-56.08
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993843	0	34	0.0	-45.19	310.99	0.67	-44.52
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993844	1	31	0.0	-48.55	293.42	-0.18	-48.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993845	0	34	0.0	-44.38	310.92	1.69	-42.69
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993846	1	31	0.0	-48.47	293.40	-0.17	-48.64
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993847	0	34	0.0	-44.12	315.70	2.02	-42.10
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993848	0	34	0.0	-44.36	310.90	1.71	-42.65
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993849	0	34	0.0	-63.37	311.24	0.54	-62.83
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993850	0	34	0.0	-45.23	311.02	0.67	-44.56
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993851	0	34	0.0	-45.32	310.99	0.67	-44.65
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993852	1	34	0.0	-46.95	311.87	0.63	-46.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993853	0	34	0.0	-44.45	310.92	1.70	-42.75
N#CC1=CC=C(F)C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004993854	0	32	0.0	-65.35	304.18	0.61	-64.74
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CC1	REAL250004993855	0	38	0.0	-48.21	327.27	0.29	-47.92
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993856	0	38	0.0	-56.60	324.04	0.39	-56.21
O=C([N-]S(=O)(=O)CCOC1=CC=CC=C1)C1CCC[NH2+]1	REAL250004993857	0	38	0.0	-41.27	320.51	1.24	-40.03
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993858	0	37	0.0	-65.17	319.15	-0.19	-65.36
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993859	1	34	0.0	-45.55	296.82	-0.94	-46.49
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993860	1	37	0.0	-44.30	315.66	-0.20	-44.50
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993862	0	34	0.0	-42.82	297.83	0.34	-42.48
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993864	0	37	0.0	-54.82	319.39	0.89	-53.93
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993865	0	37	0.0	-42.69	314.80	-0.16	-42.85
O=C([N-]S(=O)(=O)CCOC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004993866	0	38	0.0	-54.09	319.89	1.02	-53.07
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993867	0	38	0.0	-39.33	329.50	1.90	-37.43
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993868	1	34	0.0	-45.54	296.81	-0.94	-46.48
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993869	0	37	0.0	-41.70	314.72	0.87	-40.83
O=C([N-]S(=O)(=O)CCOC1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004993870	0	38	0.0	-41.43	319.84	1.24	-40.19
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993871	1	34	0.0	-45.80	297.21	-1.01	-46.81
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993872	0	37	0.0	-41.36	319.52	1.19	-40.17
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)C1	REAL250004993873	0	38	0.0	-65.04	324.02	0.22	-64.82
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993874	0	37	0.0	-41.66	314.72	0.86	-40.80
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993875	0	37	0.0	-60.59	315.04	-0.30	-60.89
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993876	0	37	0.0	-42.66	314.80	-0.16	-42.82
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993877	0	37	0.0	-42.66	314.80	-0.16	-42.82
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CCC1	REAL250004993878	1	38	0.0	-50.07	321.38	0.34	-49.73
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993879	1	37	0.0	-44.31	315.66	-0.20	-44.51
CC1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)C[NH2+]C1	REAL250004993880	0	38	0.0	-54.03	322.41	0.74	-53.29
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993881	0	36	0.0	-43.34	325.26	1.68	-41.66
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)C1	REAL250004993882	0	38	0.0	-65.00	323.96	0.22	-64.78
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1)C1CC1	REAL250004993883	1	38	0.0	-47.28	323.21	0.53	-46.75
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993884	0	37	0.0	-41.66	314.72	0.86	-40.80
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CC1	REAL250004993885	0	38	0.0	-48.35	327.63	1.35	-47.00
O=C([N-]S(=O)(=O)CCOC1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004993886	0	36	0.0	-64.77	314.85	0.95	-63.82
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993887	1	38	0.0	-42.05	329.97	0.32	-41.73
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993891	0	35	0.0	-62.36	308.00	-0.23	-62.59
CC([NH3+])C(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993892	1	34	0.0	-45.50	307.15	0.71	-44.79
C[NH2+]CC(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993894	0	34	0.0	-42.85	308.16	1.99	-40.86
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993895	1	34	0.0	-45.50	307.14	0.71	-44.79
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993896	1	34	0.0	-45.49	307.15	0.71	-44.78
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004993897	0	42	0.0	-67.49	347.00	1.67	-65.82
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004993898	1	39	0.0	-47.09	325.06	0.85	-46.24
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993899	1	42	0.0	-45.55	343.51	1.66	-43.89
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993901	0	39	0.0	-44.08	325.68	2.21	-41.87
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993903	0	42	0.0	-56.61	347.24	2.75	-53.86
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004993904	0	42	0.0	-44.35	342.65	1.74	-42.61
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004993905	1	39	0.0	-46.92	324.67	0.91	-46.01
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993906	0	42	0.0	-43.05	342.57	2.72	-40.33
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004993907	1	39	0.0	-47.10	325.05	0.85	-46.25
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993908	0	42	0.0	-42.50	347.36	3.06	-39.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993909	0	42	0.0	-43.03	342.57	2.72	-40.31
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004993910	0	42	0.0	-62.68	342.89	1.56	-61.12
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004993911	0	42	0.0	-44.34	342.70	1.74	-42.60
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004993912	0	42	0.0	-44.34	342.65	1.74	-42.60
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993913	1	42	0.0	-45.53	343.51	1.66	-43.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993914	0	42	0.0	-43.05	342.57	2.72	-40.33
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004993915	0	40	0.0	-64.31	335.89	1.63	-62.68
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004993916	1	37	0.0	-46.21	316.74	-0.81	-47.02
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250004993918	0	37	0.0	-43.20	317.36	0.54	-42.66
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004993920	1	37	0.0	-45.92	316.36	-0.75	-46.67
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004993921	1	37	0.0	-46.18	316.74	-0.81	-46.99
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004993922	0	38	0.0	-62.93	327.54	-0.03	-62.96
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993923	0	36	0.0	-72.38	306.88	1.37	-71.01
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993924	1	33	0.0	-50.85	284.94	0.55	-50.30
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993925	1	36	0.0	-49.46	303.39	1.35	-48.11
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993927	0	33	0.0	-47.87	285.57	1.91	-45.96
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993929	0	36	0.0	-61.16	307.12	2.46	-58.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993930	0	36	0.0	-48.38	302.53	1.44	-46.94
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993931	1	33	0.0	-50.83	284.94	0.54	-50.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993932	0	36	0.0	-46.86	302.45	2.40	-44.46
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993933	1	33	0.0	-50.68	284.56	0.61	-50.07
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993934	0	36	0.0	-46.31	307.25	2.76	-43.55
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993935	0	36	0.0	-46.86	302.45	2.42	-44.44
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993936	0	36	0.0	-67.04	302.77	1.27	-65.77
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993937	0	36	0.0	-48.42	302.53	1.44	-46.98
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993938	0	36	0.0	-48.36	302.54	1.44	-46.92
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993939	1	36	0.0	-49.25	303.40	1.34	-47.91
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993940	0	36	0.0	-46.74	302.45	2.41	-44.33
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993944	0	34	0.0	-68.90	295.73	1.32	-67.58
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993945	0	33	0.0	-67.66	302.76	0.67	-66.99
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993946	1	30	0.0	-47.00	280.44	-0.08	-47.08
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993947	1	33	0.0	-45.85	299.28	0.66	-45.19
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993949	0	30	0.0	-44.26	281.45	1.20	-43.06
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993951	0	33	0.0	-56.88	303.00	1.75	-55.13
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993952	0	33	0.0	-44.51	298.41	0.70	-43.81
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993953	1	30	0.0	-46.91	280.26	-0.07	-46.98
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993954	0	33	0.0	-43.19	298.31	1.73	-41.46
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993955	1	30	0.0	-47.40	280.81	-0.15	-47.55
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993956	0	33	0.0	-42.82	303.13	2.05	-40.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993957	0	33	0.0	-43.15	298.33	1.72	-41.43
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993958	0	33	0.0	-62.54	298.65	0.56	-61.98
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993959	0	33	0.0	-44.54	298.41	0.70	-43.84
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993960	0	33	0.0	-44.01	298.41	0.70	-43.31
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993961	1	33	0.0	-45.46	299.27	0.66	-44.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993962	0	33	0.0	-43.13	298.31	1.73	-41.40
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993966	0	31	0.0	-64.27	291.49	0.64	-63.63
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004993967	0	34	0.0	-66.25	306.03	0.01	-66.24
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004993968	1	31	0.0	-46.55	284.09	-0.81	-47.36
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993969	1	34	0.0	-44.86	302.57	0.00	-44.86
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993971	0	31	0.0	-43.51	284.71	0.54	-42.97
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993973	0	34	0.0	-55.69	306.27	1.09	-54.60
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004993974	0	34	0.0	-43.85	301.68	0.07	-43.78
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004993975	1	31	0.0	-46.25	283.73	-0.75	-47.00
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993976	0	34	0.0	-42.34	301.60	1.04	-41.30
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004993977	1	31	0.0	-46.26	283.70	-0.75	-47.01
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993978	0	34	0.0	-41.89	306.40	1.39	-40.50
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993979	0	34	0.0	-42.35	301.60	1.05	-41.30
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004993980	0	34	0.0	-61.63	301.92	-0.10	-61.73
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004993981	0	34	0.0	-43.84	301.68	0.07	-43.77
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004993982	0	34	0.0	-43.57	301.68	0.07	-43.50
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993983	1	34	0.0	-44.90	302.54	0.00	-44.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993984	0	33	0.0	-43.83	312.15	1.89	-41.94
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993985	0	34	0.0	-42.37	301.62	1.05	-41.32
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004993986	0	33	0.0	-64.90	301.73	1.13	-63.77
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004993990	0	32	0.0	-63.29	294.88	-0.03	-63.32
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993991	1	32	0.0	-49.73	291.79	-1.59	-51.32
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993993	0	32	0.0	-47.04	292.80	-0.30	-47.34
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993994	1	32	0.0	-49.73	291.79	-1.59	-51.32
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993995	1	32	0.0	-50.15	292.17	-1.66	-51.81
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=CN1C	REAL250004993996	1	39	0.0	-54.52	324.53	-0.85	-55.37
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=CN1C	REAL250004993997	1	39	0.0	-55.06	323.57	-0.59	-55.65
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004993998	0	39	0.0	-51.32	324.97	-0.47	-51.79
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=CN1C	REAL250004993999	0	37	0.0	-51.36	310.51	0.11	-51.25
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994000	0	39	0.0	-51.32	324.97	-0.47	-51.79
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=CN1C	REAL250004994001	0	38	0.0	-80.96	321.57	-0.40	-81.36
CC1=NC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=CN1C	REAL250004994002	0	38	0.0	-54.09	314.22	0.50	-53.59
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=CN1C	REAL250004994004	0	35	0.0	-53.24	300.71	-0.44	-53.68
CC1=NC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=CN1C	REAL250004994005	0	38	0.0	-52.93	315.21	0.22	-52.71
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994006	1	37	0.0	-54.71	320.18	-0.78	-55.49
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=CN1C	REAL250004994007	0	37	0.0	-65.75	306.96	-0.25	-66.00
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=CN1C	REAL250004994008	0	38	0.0	-81.45	315.19	0.72	-80.73
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=CN1C	REAL250004994009	0	36	0.0	-78.22	303.04	-1.45	-79.67
CC1=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=CN1C	REAL250004994010	0	34	0.0	-58.37	297.39	-1.61	-59.98
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=CN1C	REAL250004994011	0	36	0.0	-71.54	297.74	-1.68	-73.22
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=CN1C	REAL250004994012	0	35	0.0	-88.52	305.18	-1.08	-89.60
CC1=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=CN1C	REAL250004994013	0	37	0.0	-55.18	312.16	-0.60	-55.78
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=CN1C	REAL250004994014	1	37	0.0	-60.38	328.23	-0.83	-61.21
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)C1	REAL250004994015	0	37	0.0	-70.86	315.24	0.08	-70.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=CN1C	REAL250004994016	0	34	0.0	-86.95	310.12	-1.73	-88.68
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994018	0	37	0.0	-79.95	315.57	-2.06	-82.01
CC1=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=CN1C	REAL250004994019	0	37	0.0	-69.96	316.52	-0.80	-70.76
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=CN1C	REAL250004994020	0	38	0.0	-92.96	326.28	-0.36	-93.32
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=CN1C	REAL250004994021	0	37	0.0	-81.81	315.40	-0.91	-82.72
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=CN1C	REAL250004994022	0	37	0.0	-50.77	306.07	-0.86	-51.63
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=CN1C	REAL250004994023	0	34	0.0	-67.16	294.42	-1.47	-68.63
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=CN1C	REAL250004994024	0	35	0.0	-52.56	299.71	0.11	-52.45
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=CN1C	REAL250004994025	0	35	0.0	-50.46	298.15	-1.62	-52.08
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=CN1C	REAL250004994026	1	33	0.0	-66.89	300.72	-5.25	-72.14
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=CN1C	REAL250004994027	0	35	0.0	-51.57	292.91	-0.14	-51.71
CC1=NC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=CN1C	REAL250004994028	0	38	0.0	-42.02	307.33	1.17	-40.85
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=CN1C	REAL250004994029	0	38	0.0	-68.12	309.00	0.04	-68.08
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=CN1C	REAL250004994030	0	38	0.0	-51.38	315.97	0.71	-50.67
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=CN1C	REAL250004994031	0	34	0.0	-49.62	290.20	-0.69	-50.31
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=CN1C	REAL250004994032	0	37	0.0	-75.24	308.96	-0.10	-75.34
CC1=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CN1C	REAL250004994035	0	33	0.0	-76.35	289.36	-2.10	-78.45
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=CN1C	REAL250004994036	0	37	0.0	-67.32	309.84	-0.09	-67.41
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=CN1C	REAL250004994037	1	36	0.0	-54.17	300.67	-1.51	-55.68
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=CN1C	REAL250004994038	1	39	0.0	-53.35	324.52	-0.85	-54.20
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=CN1C	REAL250004994039	0	36	0.0	-81.75	310.86	-1.31	-83.06
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994041	1	33	0.0	-53.56	285.89	-2.11	-55.67
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=CN1C	REAL250004994044	1	37	0.0	-55.15	309.93	-1.04	-56.19
CC1=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=CN1C	REAL250004994045	0	39	0.0	-83.79	332.35	-0.53	-84.32
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994047	0	33	0.0	-65.51	289.60	-1.02	-66.53
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=CN1C	REAL250004994048	0	35	0.0	-46.96	299.61	0.04	-46.92
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=CN1C	REAL250004994049	1	37	0.0	-52.53	310.60	-0.56	-53.09
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=CN1C	REAL250004994050	0	33	0.0	-53.72	285.01	-2.03	-55.75
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994051	1	39	0.0	-55.52	322.55	-0.79	-56.31
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=CN1C	REAL250004994052	0	34	0.0	-65.33	290.96	-0.83	-66.16
CC1=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=CN1C	REAL250004994053	0	34	0.0	-76.10	305.27	-5.03	-81.13
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=CN1C	REAL250004994054	0	37	0.0	-50.94	321.40	0.83	-50.11
CC1=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=CN1C	REAL250004994055	0	37	0.0	-61.94	321.27	0.55	-61.39
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=CN1C	REAL250004994056	0	36	0.0	-49.00	306.90	-0.21	-49.21
CC1=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=CN1C	REAL250004994057	0	39	0.0	-62.03	328.45	0.36	-61.67
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=CN1C	REAL250004994058	0	34	0.0	-48.99	299.73	0.00	-48.99
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=CN1C	REAL250004994059	0	37	0.0	-50.17	308.93	0.16	-50.01
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994060	0	33	0.0	-51.41	284.93	-1.05	-52.46
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=CN1C	REAL250004994061	1	36	0.0	-55.08	302.00	-1.17	-56.25
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=CN1C	REAL250004994062	0	34	0.0	-52.66	291.21	-0.73	-53.39
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=CN1C	REAL250004994063	0	37	0.0	-50.12	308.96	0.16	-49.96
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=CN1C	REAL250004994064	1	36	0.0	-53.74	302.00	-1.18	-54.92
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994065	1	39	0.0	-55.32	320.01	-0.54	-55.86
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=CN1C	REAL250004994066	0	35	0.0	-80.02	302.68	-0.09	-80.11
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=CN1C	REAL250004994067	0	37	0.0	-50.21	310.11	0.17	-50.04
CC1=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=CN1C	REAL250004994068	0	35	0.0	-73.11	301.02	-1.29	-74.40
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994069	0	33	0.0	-50.99	289.73	-0.72	-51.71
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=CN1C	REAL250004994070	0	34	0.0	-75.44	294.18	-1.68	-77.12
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994071	1	36	0.0	-54.02	307.37	-1.35	-55.37
CC1=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=CN1C	REAL250004994072	1	32	0.0	-49.83	291.82	-0.87	-50.70
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994073	1	37	0.0	-55.95	319.55	-3.05	-59.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994074	0	33	0.0	-51.62	284.93	-1.06	-52.68
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994075	1	39	0.0	-53.91	328.87	-0.57	-54.48
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CN1C	REAL250004994076	0	33	0.0	-71.75	285.25	-2.21	-73.96
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=CN1C	REAL250004994077	0	37	0.0	-61.73	310.05	-0.32	-62.05
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=CN1C	REAL250004994078	0	33	0.0	-53.71	285.02	-2.03	-55.74
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=CN1C	REAL250004994079	0	33	0.0	-53.72	285.02	-2.03	-55.75
CC1=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=CN1C	REAL250004994080	0	39	0.0	-52.74	320.11	-0.73	-53.47
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=CN1C	REAL250004994082	1	34	0.0	-56.77	291.57	-1.54	-58.31
CC1=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=CN1C	REAL250004994083	1	35	0.0	-47.86	300.26	-2.24	-50.10
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=CN1C	REAL250004994084	0	37	0.0	-54.05	309.37	-0.11	-54.16
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=CN1C	REAL250004994085	1	35	0.0	-49.54	300.10	-2.23	-51.77
CC1=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=CN1C	REAL250004994086	0	34	0.0	-72.53	301.66	-2.42	-74.95
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=CN1C	REAL250004994087	0	39	0.0	-73.10	323.46	-1.13	-74.23
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=CN1C	REAL250004994088	0	36	0.0	-75.04	307.33	-1.37	-76.41
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=CN1C	REAL250004994089	0	36	0.0	-51.49	300.28	-1.40	-52.89
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=CN1C	REAL250004994090	0	34	0.0	-89.19	309.81	-1.72	-90.91
CC1=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=CN1C	REAL250004994091	0	38	0.0	-51.19	315.74	0.08	-51.11
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=CN1C	REAL250004994092	0	34	0.0	-66.45	296.18	-0.85	-67.30
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994093	1	33	0.0	-54.57	285.88	-2.11	-56.68
CC1=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=CN1C	REAL250004994094	0	37	0.0	-51.76	310.77	-0.28	-52.04
CC1=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=CN1C	REAL250004994096	0	38	0.0	-69.57	320.89	0.27	-69.30
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=CN1C	REAL250004994098	0	39	0.0	-79.32	314.30	-0.89	-80.21
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=CN1C	REAL250004994099	0	38	0.0	-65.07	322.92	0.45	-64.62
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=CN1C	REAL250004994100	0	34	0.0	-63.62	292.62	-1.16	-64.78
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994101	0	34	0.0	-71.91	300.30	-2.68	-74.59
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994102	0	32	0.0	-52.92	295.48	-0.22	-53.14
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=CN1C	REAL250004994105	0	39	0.0	-50.28	329.01	0.72	-49.56
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CCC1	REAL250004994106	0	37	0.0	-55.95	307.56	0.12	-55.83
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994107	0	36	0.0	-49.86	306.61	-0.23	-50.09
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994108	0	39	0.0	-49.45	328.11	0.54	-48.91
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=CN1C	REAL250004994109	0	37	0.0	-47.76	316.62	0.51	-47.25
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=CN1C	REAL250004994110	0	37	0.0	-74.54	310.37	-0.07	-74.61
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=CN1C	REAL250004994111	0	35	0.0	-73.15	301.01	-1.29	-74.44
CC1=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=CN1C	REAL250004994113	0	37	0.0	-52.74	308.61	-0.98	-53.72
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=CN1C	REAL250004994114	1	37	0.0	-53.79	318.99	-0.61	-54.40
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=CN1C	REAL250004994116	0	35	0.0	-71.18	301.02	-1.29	-72.47
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=CN1C	REAL250004994117	1	37	0.0	-56.32	313.78	-0.79	-57.11
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994118	0	36	0.0	-66.65	306.99	-0.33	-66.98
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994119	0	36	0.0	-50.66	303.78	-0.33	-50.99
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=CN1C	REAL250004994120	0	34	0.0	-75.79	293.62	-1.72	-77.51
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=CN1C	REAL250004994121	0	36	0.0	-72.84	301.54	-1.59	-74.43
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994123	0	39	0.0	-76.63	332.60	0.57	-76.06
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=CN1C	REAL250004994124	1	32	0.0	-47.96	290.77	-0.82	-48.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=CN1C	REAL250004994125	0	37	0.0	-52.00	311.56	-0.15	-52.15
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=CN1C	REAL250004994127	0	35	0.0	-50.82	297.14	-3.47	-54.29
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994128	0	37	0.0	-49.91	317.92	-2.91	-52.82
CC1=NC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=CN1C	REAL250004994129	0	38	0.0	-69.05	317.70	0.64	-68.41
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=CN1C	REAL250004994130	1	34	0.0	-53.89	296.57	-1.23	-55.12
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=CN1C	REAL250004994131	0	36	0.0	-78.39	306.53	-1.59	-79.98
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994132	0	33	0.0	-51.63	284.94	-1.05	-52.68
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CC1	REAL250004994133	0	34	0.0	-53.29	295.83	-0.13	-53.42
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994134	1	39	0.0	-55.15	328.88	-0.56	-55.71
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=CN1C	REAL250004994137	0	37	0.0	-78.80	311.41	-1.05	-79.85
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CN1C	REAL250004994138	0	32	0.0	-74.51	285.09	-0.99	-75.50
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=CN1C	REAL250004994139	0	35	0.0	-73.34	300.27	-0.06	-73.40
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994140	1	34	0.0	-51.33	300.19	-1.59	-52.92
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=CN1C	REAL250004994143	0	37	0.0	-68.40	308.82	-0.11	-68.51
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=CN1C	REAL250004994144	0	34	0.0	-63.63	306.22	-1.78	-65.41
CC1=NC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=CN1C	REAL250004994145	0	34	0.0	-84.44	312.39	-1.52	-85.96
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=CN1C	REAL250004994146	0	37	0.0	-50.11	310.77	-0.29	-50.40
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=CN1C	REAL250004994147	0	37	0.0	-50.38	314.95	-0.49	-50.87
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=CN1C	REAL250004994148	0	34	0.0	-61.11	304.55	-1.85	-62.96
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=CN1C	REAL250004994149	1	39	0.0	-55.76	315.57	-0.92	-56.68
CC1=NC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=CN1C	REAL250004994150	0	37	0.0	-77.00	322.61	-2.71	-79.71
CC1=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=CN1C	REAL250004994151	0	38	0.0	-52.34	319.68	0.76	-51.58
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=CN1C	REAL250004994153	0	37	0.0	-75.98	318.30	-0.90	-76.88
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=CN1C	REAL250004994154	0	37	0.0	-81.17	315.01	-0.98	-82.15
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=CN1C	REAL250004994155	0	37	0.0	-65.65	309.65	-1.11	-66.76
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994156	0	39	0.0	-72.73	325.78	-0.56	-73.29
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=CN1C	REAL250004994157	0	37	0.0	-73.72	316.27	-0.66	-74.38
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994158	0	36	0.0	-63.07	311.28	-0.17	-63.24
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=CN1C	REAL250004994160	1	35	0.0	-57.74	301.83	-1.10	-58.84
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=CN1C	REAL250004994161	0	33	0.0	-77.37	295.83	-2.06	-79.43
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994163	0	37	0.0	-62.67	324.08	0.39	-62.28
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=CN1C	REAL250004994165	1	33	0.0	-94.00	304.30	-2.49	-96.49
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=CN1C	REAL250004994166	0	37	0.0	-73.00	312.11	-1.14	-74.14
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=CN1C	REAL250004994167	0	35	0.0	-75.96	306.67	-0.99	-76.95
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=CN1C	REAL250004994170	0	34	0.0	-78.26	308.55	-3.61	-81.87
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=CN1C	REAL250004994170	1	34	0.0	-95.81	308.46	-3.59	-99.40
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=CN1C	REAL250004994172	0	39	0.0	-49.79	317.21	-0.61	-50.40
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=CN1C	REAL250004994173	0	39	0.0	-49.78	317.63	-0.63	-50.41
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=CN1C	REAL250004994174	0	38	0.0	-54.28	322.32	0.07	-54.21
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=CN1C	REAL250004994176	0	38	0.0	-73.08	319.62	0.42	-72.66
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994177	0	36	0.0	-51.19	303.47	-1.23	-52.42
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994178	0	36	0.0	-51.18	303.47	-1.23	-52.41
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=CN1C	REAL250004994179	0	37	0.0	-65.56	310.37	-1.10	-66.66
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994182	1	36	0.0	-55.15	307.38	-1.35	-56.50
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=CN1C	REAL250004994183	0	36	0.0	-77.83	311.00	-1.54	-79.37
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=CN1C	REAL250004994184	0	37	0.0	-51.95	311.19	-0.65	-52.60
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CN1C	REAL250004994185	0	31	0.0	-73.41	278.22	-2.14	-75.55
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=CN1C	REAL250004994186	0	38	0.0	-65.21	316.88	-0.77	-65.98
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=CN1C	REAL250004994187	0	38	0.0	-78.82	315.97	0.26	-78.56
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=CN1C	REAL250004994188	0	38	0.0	-79.81	315.12	0.61	-79.20
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=CN1C	REAL250004994189	0	37	0.0	-75.49	313.60	-1.17	-76.66
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=CN1C	REAL250004994190	0	38	0.0	-80.37	323.23	-0.24	-80.61
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=CN1C	REAL250004994191	0	38	0.0	-55.59	316.14	0.26	-55.33
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=CN1C	REAL250004994192	0	38	0.0	-65.55	320.81	0.30	-65.25
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=CN1C	REAL250004994193	0	35	0.0	-86.53	305.23	-0.96	-87.49
CC1=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=CN1C	REAL250004994194	0	35	0.0	-68.89	300.46	-0.26	-69.15
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=CN1C	REAL250004994195	0	38	0.0	-51.39	312.95	0.38	-51.01
CC1=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=CN1C	REAL250004994196	0	37	0.0	-65.81	311.40	-0.20	-66.01
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994197	1	28	0.0	-51.71	268.67	-3.51	-55.22
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994199	0	28	0.0	-48.58	269.30	-2.15	-50.73
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994201	1	28	0.0	-51.72	268.67	-3.51	-55.23
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994202	1	28	0.0	-51.12	268.67	-3.51	-54.63
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994203	0	29	0.0	-68.88	279.46	-2.73	-71.61
CC1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC=C1Cl	REAL250004994204	0	33	0.0	-63.85	301.31	0.08	-63.77
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CC=C1Cl	REAL250004994205	1	30	0.0	-44.21	278.99	-0.68	-44.89
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994206	1	33	0.0	-42.80	297.81	0.08	-42.72
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994208	0	30	0.0	-41.44	280.00	0.62	-40.82
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994210	0	33	0.0	-53.44	301.55	1.16	-52.28
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=CC=C1Cl	REAL250004994211	0	33	0.0	-41.60	296.97	0.15	-41.45
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=CC=C1Cl	REAL250004994212	1	30	0.0	-44.44	279.36	-0.73	-45.17
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994213	0	33	0.0	-40.21	296.87	1.13	-39.08
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=CC=C1Cl	REAL250004994214	1	30	0.0	-44.42	279.36	-0.73	-45.15
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994215	0	33	0.0	-39.95	301.68	1.47	-38.48
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994216	0	33	0.0	-40.20	296.88	1.12	-39.08
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CC=C1Cl	REAL250004994217	0	33	0.0	-59.27	297.21	-0.03	-59.30
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=CC=C1Cl	REAL250004994218	0	33	0.0	-41.61	296.97	0.15	-41.46
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=CC=C1Cl	REAL250004994219	0	33	0.0	-41.59	296.97	0.15	-41.44
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994220	1	33	0.0	-42.81	297.81	0.08	-42.73
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994221	0	33	0.0	-40.22	296.86	1.14	-39.08
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC=C1Cl	REAL250004994225	0	31	0.0	-60.86	290.15	0.04	-60.82
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994226	1	37	0.0	-47.33	319.42	-1.42	-48.75
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994227	1	37	0.0	-43.26	320.11	-1.67	-44.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994228	0	37	0.0	-40.85	320.56	-1.28	-42.13
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004994229	0	35	0.0	-38.52	305.79	-0.64	-39.16
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994230	0	37	0.0	-43.14	320.53	-1.28	-44.42
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004994231	0	33	0.0	-46.66	296.06	-1.23	-47.89
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994232	1	35	0.0	-44.69	315.77	-1.60	-46.29
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994233	0	35	0.0	-50.56	305.51	-0.98	-51.54
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994234	0	34	0.0	-65.78	298.62	-2.26	-68.04
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004994235	0	32	0.0	-46.85	293.07	-2.43	-49.28
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994236	0	34	0.0	-40.06	293.64	-2.23	-42.29
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004994237	0	33	0.0	-75.09	300.73	-1.89	-76.98
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004994238	0	35	0.0	-45.84	307.66	-1.47	-47.31
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)C1	REAL250004994239	0	35	0.0	-58.58	310.79	-0.73	-59.31
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004994240	0	35	0.0	-57.29	311.61	-1.62	-58.91
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004994241	0	35	0.0	-67.07	310.97	-1.72	-68.79
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004994242	0	35	0.0	-42.88	301.50	-1.67	-44.55
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004994243	0	32	0.0	-55.81	288.79	-2.21	-58.02
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004994244	0	33	0.0	-43.66	295.06	-0.73	-44.39
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004994245	0	33	0.0	-48.78	292.69	-2.44	-51.22
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004994246	0	33	0.0	-40.79	287.42	-0.89	-41.68
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004994247	0	32	0.0	-41.17	286.30	-1.49	-42.66
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004994248	0	35	0.0	-63.23	304.51	-0.91	-64.14
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004994249	0	31	0.0	-63.66	284.93	-2.91	-66.57
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004994250	0	35	0.0	-56.45	304.39	-0.93	-57.38
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994251	1	28	0.0	-45.16	262.60	-3.67	-48.83
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994252	1	34	0.0	-43.54	297.55	-1.99	-45.53
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994253	1	37	0.0	-44.83	319.14	-1.40	-46.23
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004994254	0	34	0.0	-68.39	306.43	-2.12	-70.51
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994255	1	31	0.0	-43.37	281.45	-2.92	-46.29
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994257	0	28	0.0	-42.67	263.64	-2.38	-45.05
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004994259	1	35	0.0	-47.56	305.33	-1.84	-49.40
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004994260	0	37	0.0	-70.05	327.93	-1.34	-71.39
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994262	0	31	0.0	-53.75	285.17	-1.83	-55.58
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004994263	0	33	0.0	-37.91	294.89	-0.79	-38.70
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004994264	1	35	0.0	-45.23	305.97	-1.35	-46.58
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994265	0	31	0.0	-41.55	280.58	-2.85	-44.40
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994266	1	37	0.0	-46.40	318.10	-1.59	-47.99
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004994267	0	32	0.0	-55.81	286.65	-1.71	-57.52
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004994268	0	35	0.0	-41.27	316.97	0.03	-41.24
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004994269	0	35	0.0	-50.46	316.84	-0.26	-50.72
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994270	0	34	0.0	-39.08	302.49	-1.01	-40.09
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994271	0	37	0.0	-50.50	324.02	-0.45	-50.95
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004994272	0	32	0.0	-39.12	295.29	-0.82	-39.94
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994273	1	28	0.0	-45.57	262.57	-3.67	-49.24
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004994274	0	35	0.0	-39.98	304.45	-0.65	-40.63
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994275	0	31	0.0	-41.21	280.46	-1.86	-43.07
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994276	1	34	0.0	-45.81	296.63	-2.30	-48.11
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004994277	0	32	0.0	-41.18	286.75	-1.54	-42.72
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004994278	0	35	0.0	-39.32	304.52	-0.66	-39.98
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994279	1	28	0.0	-44.90	262.97	-3.72	-48.62
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994280	1	34	0.0	-43.56	297.57	-1.99	-45.55
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994281	1	37	0.0	-43.71	315.53	-1.34	-45.05
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004994282	0	33	0.0	-67.09	298.39	-0.85	-67.94
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004994283	0	35	0.0	-39.89	305.67	-0.65	-40.54
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004994284	0	33	0.0	-59.41	296.58	-2.10	-61.51
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994285	0	31	0.0	-41.10	285.26	-1.52	-42.62
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004994286	0	32	0.0	-64.64	289.77	-2.50	-67.14
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994287	1	34	0.0	-43.82	302.95	-2.16	-45.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994288	0	31	0.0	-41.58	280.51	-1.88	-43.46
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994289	1	37	0.0	-43.78	324.46	-1.38	-45.16
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994290	0	31	0.0	-59.85	280.81	-3.02	-62.87
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004994291	0	35	0.0	-54.63	304.02	-1.12	-55.75
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994292	0	31	0.0	-41.57	280.58	-2.85	-44.42
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994293	0	31	0.0	-43.68	280.54	-2.84	-46.52
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994294	0	37	0.0	-39.27	313.18	-1.44	-40.71
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004994295	1	32	0.0	-48.64	287.13	-2.35	-50.99
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004994296	1	33	0.0	-39.96	295.63	-3.04	-43.00
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004994297	0	35	0.0	-44.27	304.91	-0.92	-45.19
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004994298	1	33	0.0	-39.62	295.64	-3.05	-42.67
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004994299	0	32	0.0	-60.47	297.23	-3.23	-63.70
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004994300	0	37	0.0	-60.34	319.03	-1.95	-62.29
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994301	0	34	0.0	-61.40	302.92	-2.18	-63.58
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004994302	0	34	0.0	-41.98	295.79	-2.23	-44.21
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994303	1	31	0.0	-44.89	281.42	-2.91	-47.80
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004994304	0	35	0.0	-41.93	306.33	-1.10	-43.03
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004994306	0	37	0.0	-66.21	309.88	-1.69	-67.90
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004994307	0	32	0.0	-46.74	288.89	-2.00	-48.74
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994308	0	32	0.0	-60.82	295.83	-3.49	-64.31
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994309	0	30	0.0	-43.11	290.97	-1.02	-44.13
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994310	0	37	0.0	-40.62	324.55	-0.08	-40.70
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CCC1	REAL250004994311	0	35	0.0	-46.05	303.13	-0.70	-46.75
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994312	0	34	0.0	-39.80	302.17	-1.03	-40.83
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994313	0	37	0.0	-39.57	323.68	-0.28	-39.85
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994314	0	35	0.0	-37.69	312.18	-0.31	-38.00
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004994315	0	35	0.0	-62.00	305.91	-0.87	-62.87
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004994316	0	33	0.0	-61.89	296.58	-2.10	-63.99
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004994317	0	35	0.0	-42.48	305.37	-1.72	-44.20
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004994318	1	35	0.0	-43.67	312.88	-1.37	-45.04
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004994319	0	33	0.0	-59.40	296.58	-2.10	-61.50
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004994320	1	35	0.0	-46.91	309.34	-1.59	-48.50
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994321	0	34	0.0	-54.74	302.55	-1.14	-55.88
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994322	0	34	0.0	-41.67	299.30	-1.15	-42.82
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004994323	0	32	0.0	-63.54	289.17	-2.53	-66.07
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004994324	0	34	0.0	-60.45	297.11	-2.41	-62.86
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994325	0	37	0.0	-63.36	328.21	-0.25	-63.61
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994326	0	35	0.0	-41.25	307.11	-0.96	-42.21
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004994327	0	33	0.0	-43.48	292.59	-4.26	-47.74
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004994328	1	32	0.0	-48.54	288.99	-2.20	-50.74
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994329	0	34	0.0	-65.48	302.09	-2.40	-67.88
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994330	0	31	0.0	-41.57	280.50	-1.88	-43.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CC1	REAL250004994331	0	32	0.0	-46.21	291.23	-0.94	-47.15
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994332	1	37	0.0	-45.54	324.41	-1.38	-46.92
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004994334	0	35	0.0	-64.60	306.92	-1.85	-66.45
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004994335	0	30	0.0	-62.16	280.66	-1.80	-63.96
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004994336	0	33	0.0	-61.03	295.82	-0.87	-61.90
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994337	1	32	0.0	-41.26	295.75	-2.40	-43.66
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004994340	0	35	0.0	-58.68	303.35	-0.87	-59.55
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004994341	0	35	0.0	-41.95	306.34	-1.10	-43.05
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004994342	0	35	0.0	-39.82	310.52	-1.30	-41.12
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994343	1	37	0.0	-46.37	311.13	-1.73	-48.10
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004994344	0	35	0.0	-63.53	313.87	-1.71	-65.24
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004994345	0	35	0.0	-68.45	310.57	-1.79	-70.24
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004994346	0	35	0.0	-56.06	305.21	-1.92	-57.98
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994347	0	37	0.0	-60.33	321.37	-1.37	-61.70
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004994348	0	35	0.0	-60.49	311.83	-1.47	-61.96
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994349	0	34	0.0	-51.55	306.87	-0.98	-52.53
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004994350	1	33	0.0	-48.71	297.27	-1.90	-50.61
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004994351	0	31	0.0	-65.43	291.40	-2.87	-68.30
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994352	0	35	0.0	-51.32	319.67	-0.43	-51.75
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004994354	0	35	0.0	-61.44	307.29	-1.97	-63.41
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004994355	0	33	0.0	-63.12	301.03	-1.74	-64.86
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994359	0	37	0.0	-42.84	315.67	-1.53	-44.37
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994360	0	37	0.0	-40.40	315.69	-1.53	-41.93
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994362	0	34	0.0	-40.62	299.04	-2.04	-42.66
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994363	0	34	0.0	-42.88	299.05	-2.05	-44.93
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004994364	0	35	0.0	-51.44	305.89	-1.91	-53.35
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994366	1	34	0.0	-45.58	302.89	-2.16	-47.74
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004994367	0	35	0.0	-41.10	305.88	-1.59	-42.69
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004994368	0	29	0.0	-60.55	273.79	-2.95	-63.50
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004994369	0	35	0.0	-65.06	309.01	-1.97	-67.03
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004994370	0	33	0.0	-73.15	300.75	-1.76	-74.91
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004994371	0	33	0.0	-56.22	296.03	-1.07	-57.29
CC1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)C[NH2+]1	REAL250004994372	0	35	0.0	-56.01	306.97	-1.01	-57.02
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994373	0	41	0.0	-71.40	332.02	0.06	-71.34
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004994374	0	39	0.0	-53.33	325.40	-0.17	-53.50
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994375	0	41	0.0	-44.55	327.03	0.09	-44.46
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004994376	0	39	0.0	-60.62	321.82	0.02	-60.60
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004994377	0	39	0.0	-44.19	317.61	0.79	-43.40
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004994378	0	38	0.0	-69.35	318.33	-0.59	-69.94
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994379	1	35	0.0	-48.73	295.40	-1.43	-50.16
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994380	1	41	0.0	-47.96	329.65	0.00	-47.96
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004994381	0	41	0.0	-74.82	339.83	0.20	-74.62
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994382	1	38	0.0	-47.12	313.86	-0.62	-47.74
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994384	0	35	0.0	-45.70	296.02	-0.07	-45.77
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994386	0	38	0.0	-58.24	317.17	0.46	-57.78
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994387	0	38	0.0	-46.09	313.98	-0.53	-46.62
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004994388	0	39	0.0	-60.67	318.62	0.57	-60.10
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994389	0	41	0.0	-42.08	334.86	1.28	-40.80
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004994390	0	39	0.0	-42.15	328.69	1.50	-40.65
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994391	1	35	0.0	-48.60	295.01	-1.44	-50.04
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994392	0	38	0.0	-44.52	312.52	0.41	-44.11
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994393	1	41	0.0	-47.75	328.66	-0.02	-47.77
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004994394	0	39	0.0	-44.27	319.75	0.85	-43.42
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994395	1	35	0.0	-48.79	296.41	-1.41	-50.20
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994396	1	41	0.0	-47.86	328.64	-0.02	-47.88
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994397	0	38	0.0	-44.02	317.29	0.76	-43.26
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004994398	0	39	0.0	-69.04	321.78	-0.21	-69.25
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994399	1	41	0.0	-47.50	335.35	0.14	-47.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994400	0	38	0.0	-44.72	313.91	0.46	-44.26
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994401	0	38	0.0	-64.40	314.23	-0.70	-65.10
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994402	0	38	0.0	-45.89	312.58	-0.56	-46.45
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994403	0	38	0.0	-46.01	312.97	-0.54	-46.55
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004994404	1	39	0.0	-52.17	319.05	-0.09	-52.26
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994405	0	41	0.0	-67.47	335.29	0.12	-67.35
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004994406	0	41	0.0	-62.56	328.89	-0.21	-62.77
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994407	1	38	0.0	-47.13	313.86	-0.62	-47.75
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004994408	0	39	0.0	-52.15	320.76	0.28	-51.87
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994409	0	37	0.0	-45.95	323.44	1.27	-44.68
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994410	0	41	0.0	-42.87	335.59	1.28	-41.59
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994411	0	41	0.0	-59.34	335.98	1.17	-58.17
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994412	0	41	0.0	-45.78	329.16	1.13	-44.65
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004994413	0	39	0.0	-67.68	321.21	-0.24	-67.92
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004994414	0	41	0.0	-65.47	329.11	-0.12	-65.59
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004994415	1	39	0.0	-47.67	325.56	0.28	-47.39
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994416	0	41	0.0	-71.14	335.51	-0.08	-71.22
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994417	0	38	0.0	-44.65	312.91	0.44	-44.21
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(N(C)C)C=C2)CC1	REAL250004994418	0	39	0.0	-49.90	323.24	1.35	-48.55
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004994419	0	37	0.0	-67.77	313.03	0.52	-67.25
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994420	1	39	0.0	-47.24	328.09	-0.06	-47.30
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994421	0	41	0.0	-56.06	340.25	1.34	-54.72
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994424	0	41	0.0	-45.02	332.44	0.28	-44.74
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994425	0	41	0.0	-45.02	331.43	0.26	-44.76
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994427	1	41	0.0	-47.63	336.35	0.16	-47.47
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004994428	0	36	0.0	-66.00	306.17	-0.65	-66.65
CC1CC2=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC=C2O1	REAL250004994429	0	38	0.0	-66.68	322.89	-0.40	-67.08
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994430	1	35	0.0	-46.91	300.95	-1.22	-48.13
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994431	1	38	0.0	-45.56	319.27	-0.44	-46.00
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994433	0	35	0.0	-43.93	301.58	0.14	-43.79
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994435	0	38	0.0	-56.05	323.13	0.68	-55.37
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994436	0	38	0.0	-44.27	318.54	-0.33	-44.60
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994437	1	35	0.0	-47.35	300.82	-1.25	-48.60
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994438	0	38	0.0	-43.04	318.47	0.65	-42.39
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994439	1	35	0.0	-47.06	300.43	-1.18	-48.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994440	0	38	0.0	-42.29	323.26	0.99	-41.30
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994441	0	38	0.0	-42.77	318.46	0.65	-42.12
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994442	0	38	0.0	-62.04	318.78	-0.51	-62.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994443	0	38	0.0	-44.39	318.41	-0.36	-44.75
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994444	0	38	0.0	-44.62	318.41	-0.36	-44.98
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994445	1	38	0.0	-45.62	319.41	-0.41	-46.03
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994446	0	38	0.0	-43.06	318.32	0.61	-42.45
CC1CC2=CC(S(=O)(=O)[N-]C(=O)[C@@H]3C[C@H]3[NH3+])=CC=C2O1	REAL250004994447	0	36	0.0	-64.18	311.62	-0.44	-64.62
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)N=C1C	REAL250004994448	0	38	0.0	-52.91	322.79	0.47	-52.44
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])N=C1C	REAL250004994449	0	39	0.0	-77.71	325.08	-0.54	-78.25
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)N=C1C	REAL250004994450	0	37	0.0	-58.07	319.40	-0.70	-58.77
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])N=C1C	REAL250004994451	0	39	0.0	-52.17	323.46	-0.61	-52.78
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)N=C1C	REAL250004994452	0	38	0.0	-88.47	327.19	-0.17	-88.64
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])N=C1C	REAL250004994453	0	37	0.0	-67.45	316.33	-0.56	-68.01
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)N=C1C	REAL250004994454	0	38	0.0	-54.04	318.09	0.65	-53.39
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)N=C1C	REAL250004994455	0	38	0.0	-49.38	315.16	0.74	-48.64
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)N=C1C	REAL250004994456	0	37	0.0	-49.13	312.27	0.22	-48.91
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])N=C1C	REAL250004994457	0	36	0.0	-75.74	311.40	-1.20	-76.94
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])N=C1C	REAL250004994458	1	33	0.0	-54.92	289.09	-1.95	-56.87
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)N=C1C	REAL250004994459	1	39	0.0	-53.16	324.03	-0.27	-53.43
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])N=C1C	REAL250004994460	0	39	0.0	-81.16	332.90	-0.40	-81.56
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994461	1	36	0.0	-54.16	307.89	-1.20	-55.36
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)N=C1C	REAL250004994463	0	33	0.0	-51.92	290.10	-0.66	-52.58
CCN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)N=C1C	REAL250004994465	0	36	0.0	-64.88	311.64	-0.11	-64.99
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)N=C1C	REAL250004994466	0	38	0.0	-47.86	321.53	0.94	-46.92
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])N=C1C	REAL250004994467	0	36	0.0	-53.12	307.06	-1.13	-54.25
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)N=C1C	REAL250004994468	0	37	0.0	-64.70	312.16	0.03	-64.67
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)N=C1C	REAL250004994469	0	39	0.0	-48.46	328.94	0.71	-47.75
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)N=C1C	REAL250004994470	0	37	0.0	-48.71	321.74	0.91	-47.80
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])N=C1C	REAL250004994471	1	33	0.0	-54.92	289.09	-1.95	-56.87
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)N=C1C	REAL250004994472	0	36	0.0	-49.36	307.14	-0.15	-49.51
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)N=C1C	REAL250004994473	1	39	0.0	-53.39	324.01	-0.27	-53.66
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)N=C1C	REAL250004994474	0	37	0.0	-52.33	313.22	0.18	-52.15
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])N=C1C	REAL250004994475	1	33	0.0	-53.15	289.25	-1.96	-55.11
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)N=C1C	REAL250004994476	1	39	0.0	-55.18	322.70	-0.61	-55.79
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)N=C1C	REAL250004994477	0	38	0.0	-79.81	324.74	0.82	-78.99
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994478	0	36	0.0	-50.41	311.77	0.19	-50.22
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)N=C1C	REAL250004994479	0	37	0.0	-76.77	316.20	-0.78	-77.55
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994480	1	39	0.0	-53.34	329.42	-0.44	-53.78
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)N=C1C	REAL250004994481	0	36	0.0	-51.03	306.98	-0.15	-51.18
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])N=C1C	REAL250004994482	0	36	0.0	-71.04	307.29	-1.30	-72.34
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])N=C1C	REAL250004994483	0	36	0.0	-53.34	307.03	-1.13	-54.47
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])N=C1C	REAL250004994484	0	36	0.0	-51.92	307.04	-1.12	-53.04
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)N=C1C	REAL250004994485	1	37	0.0	-57.30	313.65	-0.64	-57.94
CCN1C=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])N=C1C	REAL250004994486	0	37	0.0	-71.96	323.70	-1.51	-73.47
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])N=C1C	REAL250004994487	0	39	0.0	-74.36	329.37	-0.46	-74.82
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])N=C1C	REAL250004994488	0	39	0.0	-51.26	322.26	-0.51	-51.77
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994489	1	36	0.0	-52.05	308.09	-1.21	-53.26
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)N=C1C	REAL250004994491	0	37	0.0	-64.48	314.71	-0.26	-64.74
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)N=C1C	REAL250004994492	0	37	0.0	-69.98	322.27	-1.77	-71.75
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994493	0	35	0.0	-52.20	317.53	0.69	-51.51
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994494	0	39	0.0	-49.19	328.66	0.69	-48.50
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)N=C1C	REAL250004994495	0	39	0.0	-66.03	329.03	0.57	-65.46
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994496	0	39	0.0	-52.41	323.24	0.55	-51.86
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)N=C1C	REAL250004994497	0	37	0.0	-75.16	315.69	-0.81	-75.97
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])N=C1C	REAL250004994498	0	39	0.0	-72.28	323.59	-0.69	-72.97
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)N=C1C	REAL250004994499	1	37	0.0	-53.56	318.59	-0.33	-53.89
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])N=C1C	REAL250004994500	0	39	0.0	-77.83	328.57	-0.68	-78.51
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)N=C1C	REAL250004994501	0	36	0.0	-51.11	306.95	-0.16	-51.27
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)N=C1C	REAL250004994502	0	37	0.0	-55.41	317.75	0.77	-54.64
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)N=C1C	REAL250004994503	0	35	0.0	-74.45	307.11	-0.08	-74.53
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)N=C1C	REAL250004994504	0	38	0.0	-73.35	322.28	0.86	-72.49
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994505	1	37	0.0	-50.65	322.24	-0.69	-51.34
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994508	0	39	0.0	-62.46	333.33	0.74	-61.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)N=C1C	REAL250004994509	1	38	0.0	-55.19	323.92	-0.21	-55.40
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])N=C1C	REAL250004994510	0	36	0.0	-74.66	317.87	-1.16	-75.82
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)N=C1C	REAL250004994512	0	38	0.0	-78.91	328.48	-0.07	-78.98
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994517	0	39	0.0	-52.41	325.49	-0.32	-52.73
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994518	0	39	0.0	-50.84	325.49	-0.32	-51.16
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994520	1	39	0.0	-53.63	329.39	-0.43	-54.06
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])N=C1C	REAL250004994521	0	34	0.0	-73.03	300.23	-1.24	-74.27
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)N=C1C	REAL250004994522	0	38	0.0	-85.26	327.31	-0.06	-85.32
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)N=C1C	REAL250004994523	0	38	0.0	-68.01	322.55	0.64	-67.37
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004994524	0	42	0.0	-68.36	338.51	2.75	-65.61
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004994525	1	39	0.0	-47.62	315.16	1.94	-45.68
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994526	1	42	0.0	-46.26	335.19	2.74	-43.52
C[NH2+]CC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994528	0	39	0.0	-45.11	317.21	3.28	-41.83
C[NH2+]CCC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994530	0	42	0.0	-57.88	338.76	3.83	-54.05
CC([NH3+])CC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994531	0	42	0.0	-44.52	334.21	2.76	-41.76
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994532	1	39	0.0	-47.98	316.57	1.92	-46.06
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994533	0	42	0.0	-44.03	333.28	3.76	-40.27
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994534	1	39	0.0	-47.69	316.57	2.00	-45.69
CC[NH2+]CC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994535	0	42	0.0	-43.78	338.89	4.13	-39.65
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994536	0	42	0.0	-43.95	333.06	3.73	-40.22
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004994537	0	42	0.0	-63.54	333.88	2.60	-60.94
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004994538	0	42	0.0	-44.44	334.34	2.78	-41.66
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004994539	0	42	0.0	-44.65	334.38	2.78	-41.87
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994540	1	42	0.0	-46.47	335.32	2.75	-43.72
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994541	0	42	0.0	-43.85	334.25	3.79	-40.06
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004994542	0	40	0.0	-65.30	327.36	2.70	-62.60
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994543	0	36	0.0	-72.03	309.09	-3.98	-76.01
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994545	1	36	0.0	-51.70	305.89	-4.01	-55.71
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994547	0	33	0.0	-50.38	287.78	-3.45	-53.83
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994549	0	36	0.0	-62.22	309.34	-2.89	-65.11
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994550	0	36	0.0	-49.07	304.75	-3.95	-53.02
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994552	0	36	0.0	-49.13	304.66	-2.93	-52.06
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994554	0	36	0.0	-49.04	309.46	-2.60	-51.64
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994555	0	36	0.0	-49.14	304.67	-2.93	-52.07
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994556	0	36	0.0	-67.63	304.99	-4.09	-71.72
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994557	0	36	0.0	-49.09	304.75	-3.95	-53.04
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994558	0	36	0.0	-49.61	304.75	-3.95	-53.56
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994559	1	36	0.0	-51.73	305.61	-3.99	-55.72
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994560	0	36	0.0	-49.14	304.95	-2.96	-52.10
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994561	0	34	0.0	-69.59	298.19	-4.05	-73.64
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004994562	1	37	0.0	-51.72	323.33	-2.24	-53.96
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250004994563	0	37	0.0	-49.10	324.34	-0.96	-50.06
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004994564	1	37	0.0	-51.79	323.33	-2.24	-54.03
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004994565	1	37	0.0	-51.75	323.33	-2.24	-53.99
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994566	1	30	0.0	-45.60	289.45	0.05	-45.55
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994568	0	30	0.0	-43.02	290.46	1.32	-41.70
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994569	1	30	0.0	-45.66	289.45	0.05	-45.61
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994570	1	30	0.0	-45.78	289.84	-0.02	-45.80
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C(C)=C1	REAL250004994571	0	42	0.0	-69.74	340.06	2.07	-67.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C(C)=C1	REAL250004994572	0	40	0.0	-50.25	333.06	2.03	-48.22
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C(C)=C1	REAL250004994573	0	42	0.0	-62.85	335.34	1.82	-61.03
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C(C)=C1	REAL250004994574	0	40	0.0	-58.85	329.84	2.12	-56.73
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C(C)=C1	REAL250004994575	0	40	0.0	-43.09	327.07	2.88	-40.21
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C(C)=C1	REAL250004994576	0	39	0.0	-67.80	326.38	1.46	-66.34
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C(C)=C1	REAL250004994577	1	36	0.0	-47.11	304.06	0.71	-46.40
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C(C)=C1	REAL250004994578	1	42	0.0	-46.64	338.11	2.06	-44.58
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])C(C)=C1	REAL250004994579	0	42	0.0	-73.23	347.88	2.25	-70.98
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994580	1	39	0.0	-45.88	321.44	1.53	-44.35
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994582	0	36	0.0	-44.50	305.06	1.99	-42.51
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994584	0	39	0.0	-57.06	326.62	2.54	-54.52
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C(C)=C1	REAL250004994585	0	39	0.0	-44.40	322.04	1.49	-42.91
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C(C)=C1	REAL250004994586	0	40	0.0	-56.37	327.10	2.69	-53.68
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C(C)=C1	REAL250004994587	0	42	0.0	-41.11	343.92	3.34	-37.77
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C(C)=C1	REAL250004994588	0	40	0.0	-41.05	336.75	3.55	-37.50
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)=C1	REAL250004994589	1	36	0.0	-47.17	302.56	0.79	-46.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994590	0	39	0.0	-43.39	320.50	2.58	-40.81
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C(C)=C1	REAL250004994591	1	42	0.0	-45.98	337.56	2.47	-43.51
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C(C)=C1	REAL250004994592	0	40	0.0	-42.99	327.81	2.90	-40.09
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)=C1	REAL250004994593	1	36	0.0	-47.17	302.61	0.78	-46.39
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C(C)=C1	REAL250004994594	1	42	0.0	-46.21	337.56	2.46	-43.75
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994595	0	39	0.0	-43.07	326.75	2.84	-40.23
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C(C)=C1	REAL250004994596	0	40	0.0	-67.83	329.77	1.94	-65.89
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994597	1	42	0.0	-46.14	344.40	2.22	-43.92
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994598	0	39	0.0	-43.36	321.96	2.51	-40.85
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C(C)=C1	REAL250004994599	0	39	0.0	-62.82	322.28	1.35	-61.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(C)=C1	REAL250004994600	0	39	0.0	-44.12	322.04	1.49	-42.63
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(C)=C1	REAL250004994601	0	39	0.0	-44.38	322.04	1.49	-42.89
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C(C)=C1	REAL250004994602	1	40	0.0	-52.09	327.12	2.07	-50.02
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C(C)=C1	REAL250004994603	0	42	0.0	-66.35	344.36	2.19	-64.16
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C(C)=C1	REAL250004994604	0	42	0.0	-42.08	337.31	2.07	-40.01
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994605	1	39	0.0	-45.77	321.44	1.54	-44.23
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C(C)=C1	REAL250004994606	0	40	0.0	-56.34	328.14	2.46	-53.88
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994607	0	38	0.0	-45.02	332.50	3.33	-41.69
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994608	0	42	0.0	-41.75	343.65	3.35	-38.40
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994609	0	42	0.0	-57.92	344.03	3.23	-54.69
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994610	0	42	0.0	-44.51	338.20	3.21	-41.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C(C)=C1	REAL250004994611	0	40	0.0	-66.26	329.23	1.93	-64.33
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C(C)=C1	REAL250004994612	0	42	0.0	-63.90	338.57	1.98	-61.92
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C(C)=C1	REAL250004994613	1	40	0.0	-49.01	328.95	2.26	-46.75
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C(C)=C1	REAL250004994614	0	42	0.0	-69.50	343.56	1.97	-67.53
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994615	0	39	0.0	-43.38	320.50	2.59	-40.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2C)CC1	REAL250004994616	0	40	0.0	-50.79	332.71	3.44	-47.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C(C)=C1	REAL250004994617	0	38	0.0	-67.43	322.09	2.60	-64.83
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994618	1	40	0.0	-43.58	337.22	1.97	-41.61
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994619	0	42	0.0	-54.70	348.30	3.39	-51.31
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994622	0	42	0.0	-43.30	340.48	2.29	-41.01
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994623	0	42	0.0	-43.51	340.50	2.29	-41.22
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994625	1	42	0.0	-46.17	342.94	2.30	-43.87
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C)=C1	REAL250004994626	0	37	0.0	-64.72	313.78	1.49	-63.23
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004994627	0	38	0.0	-51.70	326.81	0.01	-51.69
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004994628	0	38	0.0	-60.76	323.57	0.11	-60.65
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004994629	0	38	0.0	-45.02	320.09	0.98	-44.04
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004994630	0	37	0.0	-69.66	318.68	-0.47	-70.13
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004994631	1	34	0.0	-49.53	296.75	-1.29	-50.82
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994632	1	37	0.0	-47.68	315.20	-0.48	-48.16
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994634	0	34	0.0	-46.51	297.37	0.06	-46.45
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994636	0	37	0.0	-59.01	318.93	0.61	-58.40
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004994637	0	37	0.0	-46.51	314.34	-0.44	-46.95
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004994638	0	38	0.0	-58.38	319.40	0.76	-57.62
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004994639	0	38	0.0	-43.01	329.04	1.62	-41.39
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004994640	1	34	0.0	-49.53	296.75	-1.29	-50.82
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994641	0	37	0.0	-45.39	314.26	0.59	-44.80
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004994642	0	38	0.0	-46.65	319.80	0.92	-45.73
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004994643	1	34	0.0	-49.12	296.36	-1.22	-50.34
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994644	0	37	0.0	-45.00	319.05	0.91	-44.09
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004994645	0	38	0.0	-69.79	323.49	-0.06	-69.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994646	0	37	0.0	-45.40	314.26	0.59	-44.81
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004994647	0	37	0.0	-64.84	314.57	-0.58	-65.42
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004994648	0	37	0.0	-45.98	314.34	-0.44	-46.42
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004994649	0	37	0.0	-46.51	314.34	-0.44	-46.95
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004994650	1	38	0.0	-54.07	320.92	0.06	-54.01
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994651	1	37	0.0	-47.98	315.20	-0.48	-48.46
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004994652	0	38	0.0	-58.36	321.94	0.46	-57.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994653	0	36	0.0	-47.07	324.81	1.40	-45.67
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004994654	0	38	0.0	-68.54	322.93	-0.09	-68.63
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004994655	1	38	0.0	-51.12	322.75	0.25	-50.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994656	0	37	0.0	-45.42	314.25	0.59	-44.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(OC)=C2)CC1	REAL250004994657	0	38	0.0	-52.90	327.17	1.07	-51.83
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004994658	0	36	0.0	-69.49	314.39	0.67	-68.82
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994659	1	38	0.0	-45.50	329.51	0.04	-45.46
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004994663	0	35	0.0	-66.67	307.54	-0.51	-67.18
CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=C(F)C=C1F	REAL250004994664	1	33	0.0	-43.50	292.20	0.41	-43.09
C[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=C(F)C=C1F	REAL250004994666	0	33	0.0	-40.86	293.21	1.69	-39.17
CC(C1=CC=C(F)C=C1F)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994667	1	33	0.0	-43.66	292.59	0.36	-43.30
CC(C1=CC=C(F)C=C1F)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994668	1	33	0.0	-43.96	292.60	0.36	-43.60
CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004994669	1	33	0.0	-45.70	298.77	0.71	-44.99
C[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004994671	0	33	0.0	-43.02	299.78	1.99	-41.03
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994672	1	33	0.0	-46.16	299.16	0.65	-45.51
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994673	1	33	0.0	-45.84	299.17	0.65	-45.19
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004994674	0	36	0.0	-68.23	309.31	0.98	-67.25
CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994675	1	33	0.0	-47.87	287.31	0.19	-47.68
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994676	1	36	0.0	-46.22	305.82	0.97	-45.25
C[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994678	0	33	0.0	-44.76	288.00	1.51	-43.25
C[NH2+]CCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994680	0	36	0.0	-57.48	309.56	2.06	-55.42
CC([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994681	0	36	0.0	-44.46	304.97	1.01	-43.45
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994682	1	33	0.0	-47.58	287.37	0.16	-47.42
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994683	0	36	0.0	-43.62	304.90	2.03	-41.59
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994684	1	33	0.0	-47.49	286.98	0.23	-47.26
CC[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994685	0	36	0.0	-43.36	309.69	2.36	-41.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994686	0	36	0.0	-43.63	304.81	2.06	-41.57
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994687	0	36	0.0	-63.07	305.14	0.89	-62.18
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004994688	0	36	0.0	-44.84	304.96	1.01	-43.83
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004994689	0	36	0.0	-43.99	303.78	1.13	-42.86
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994690	1	36	0.0	-46.23	305.83	0.96	-45.27
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994691	1	35	0.0	-45.25	315.44	2.85	-42.40
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994692	0	36	0.0	-43.58	304.88	2.03	-41.55
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004994693	0	35	0.0	-67.62	305.05	2.10	-65.52
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004994697	0	34	0.0	-64.48	296.98	1.07	-63.41
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994698	0	40	0.0	-71.03	322.00	2.30	-68.73
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CC1	REAL250004994699	0	38	0.0	-51.00	315.72	2.25	-48.75
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994700	0	40	0.0	-44.84	316.79	2.28	-42.56
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994701	0	38	0.0	-59.53	312.71	2.35	-57.18
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CCC[NH2+]1	REAL250004994702	0	38	0.0	-44.06	308.59	3.15	-40.91
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994703	0	37	0.0	-69.10	308.32	1.69	-67.41
CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994704	1	34	0.0	-48.42	286.38	0.87	-47.55
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994705	1	40	0.0	-47.55	320.04	2.29	-45.26
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994706	0	40	0.0	-74.86	329.82	2.48	-72.38
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994707	1	37	0.0	-46.85	303.72	1.81	-45.04
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994709	0	34	0.0	-45.37	287.01	2.22	-43.15
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994711	0	37	0.0	-58.30	308.56	2.77	-55.53
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994712	0	37	0.0	-45.15	303.97	1.72	-43.43
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CC[NH2+]C1	REAL250004994713	0	38	0.0	-61.68	308.68	2.92	-58.76
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994714	0	40	0.0	-42.00	325.86	3.58	-38.42
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994715	0	38	0.0	-41.94	318.28	3.82	-38.12
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994716	1	34	0.0	-48.09	283.61	0.95	-47.14
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994717	0	37	0.0	-44.21	303.23	2.81	-41.40
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994718	1	40	0.0	-46.10	317.69	2.53	-43.57
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)[C@@H]1CCC[NH2+]1	REAL250004994719	0	38	0.0	-45.02	309.74	3.10	-41.92
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994720	1	34	0.0	-48.39	285.26	1.00	-47.39
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994721	1	40	0.0	-46.99	319.83	2.75	-44.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994722	0	37	0.0	-43.94	308.69	3.07	-40.87
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)C1	REAL250004994723	0	38	0.0	-68.93	312.04	2.24	-66.69
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994724	1	40	0.0	-47.31	326.33	2.45	-44.86
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994725	0	37	0.0	-44.24	303.08	2.71	-41.53
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994726	0	37	0.0	-63.85	303.40	1.54	-62.31
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994727	0	37	0.0	-45.07	303.57	1.76	-43.31
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994728	0	37	0.0	-44.98	303.32	1.81	-43.17
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CCC1	REAL250004994729	1	38	0.0	-54.33	308.47	2.36	-51.97
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994730	0	38	0.0	-65.33	320.62	1.25	-64.08
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994731	0	40	0.0	-67.60	326.29	2.42	-65.18
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994732	0	40	0.0	-62.11	318.88	1.98	-60.13
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994733	1	37	0.0	-46.59	304.17	1.76	-44.83
CC1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)C[NH2+]C1	REAL250004994735	0	38	0.0	-51.74	311.19	2.73	-49.01
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994736	0	38	0.0	-65.33	318.59	1.06	-64.27
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994737	1	36	0.0	-46.03	314.44	3.56	-42.47
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994738	0	40	0.0	-42.69	324.77	3.55	-39.14
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994739	0	40	0.0	-59.01	325.15	3.41	-55.60
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994740	0	40	0.0	-43.12	318.89	3.52	-39.60
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)C1	REAL250004994741	0	38	0.0	-67.05	311.44	2.20	-64.85
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994742	0	40	0.0	-64.87	319.69	2.18	-62.69
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CC1	REAL250004994743	1	38	0.0	-49.73	310.86	1.99	-47.74
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994744	0	40	0.0	-70.53	324.68	2.16	-68.37
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994745	0	37	0.0	-44.28	300.76	2.80	-41.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CC1	REAL250004994746	0	38	0.0	-52.04	317.59	3.12	-48.92
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1=CC[NH2+]C1	REAL250004994747	0	36	0.0	-68.83	303.39	2.90	-65.93
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994748	1	38	0.0	-46.81	318.08	2.22	-44.59
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994751	0	40	0.0	-55.94	330.25	3.62	-52.32
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994757	0	40	0.0	-44.21	321.76	2.60	-41.61
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994758	0	40	0.0	-44.10	321.77	2.61	-41.49
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994760	1	40	0.0	-46.92	325.67	2.53	-44.39
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994761	0	35	0.0	-65.75	296.76	1.69	-64.06
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004994762	0	42	0.0	-70.54	337.27	2.28	-68.26
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004994763	0	40	0.0	-51.51	331.86	2.08	-49.43
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004994764	0	42	0.0	-63.69	332.55	2.02	-61.67
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004994765	0	40	0.0	-59.26	328.99	2.23	-57.03
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004994766	0	40	0.0	-43.63	325.46	3.07	-40.56
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004994767	0	39	0.0	-68.57	323.59	1.67	-66.90
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004994768	1	36	0.0	-47.58	301.27	0.91	-46.67
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004994769	1	42	0.0	-46.95	335.31	2.27	-44.68
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004994770	0	42	0.0	-74.17	345.09	2.46	-71.71
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004994771	1	39	0.0	-46.42	320.62	1.63	-44.79
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250004994773	0	36	0.0	-45.03	302.28	2.20	-42.83
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004994775	0	39	0.0	-57.87	323.83	2.75	-55.12
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004994776	0	39	0.0	-44.59	319.25	1.70	-42.89
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004994777	0	40	0.0	-57.04	324.84	2.85	-54.19
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004994778	0	42	0.0	-41.67	341.13	3.55	-38.12
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004994779	0	40	0.0	-41.80	334.45	3.73	-38.07
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994780	1	36	0.0	-48.05	302.16	0.83	-47.22
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004994781	0	39	0.0	-44.06	319.67	2.69	-41.37
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004994782	1	42	0.0	-47.22	335.83	2.24	-44.98
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004994783	0	40	0.0	-44.84	325.95	3.00	-41.84
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994784	1	36	0.0	-48.09	302.16	0.83	-47.26
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004994785	1	42	0.0	-46.74	336.72	2.57	-44.17
CC[NH2+]CC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994786	0	39	0.0	-43.66	323.97	3.05	-40.61
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004994787	0	40	0.0	-68.73	328.92	2.06	-66.67
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994788	1	42	0.0	-46.82	341.61	2.43	-44.39
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004994789	0	39	0.0	-43.87	319.16	2.71	-41.16
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004994790	0	39	0.0	-63.45	319.48	1.55	-61.90
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004994791	0	39	0.0	-44.76	319.75	1.67	-43.09
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004994792	0	39	0.0	-44.86	319.75	1.67	-43.19
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004994793	1	40	0.0	-54.54	325.83	2.13	-52.41
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004994794	0	42	0.0	-67.34	341.56	2.40	-64.94
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004994795	0	42	0.0	-42.89	334.37	2.26	-40.63
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004994796	1	39	0.0	-46.45	320.61	1.64	-44.81
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004994797	0	40	0.0	-57.00	327.36	2.56	-54.44
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994798	1	38	0.0	-45.62	329.71	3.54	-42.08
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994799	0	42	0.0	-42.30	340.84	3.55	-38.75
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004994800	0	42	0.0	-58.61	341.23	3.43	-55.18
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994801	0	42	0.0	-43.54	337.97	3.40	-40.14
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004994802	0	40	0.0	-68.67	328.98	2.05	-66.62
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004994803	0	42	0.0	-64.55	335.78	2.18	-62.37
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004994804	1	40	0.0	-46.78	331.30	2.53	-44.25
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004994805	0	42	0.0	-70.19	340.76	2.17	-68.02
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004994806	0	39	0.0	-43.97	319.67	2.69	-41.28
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004994807	0	40	0.0	-51.20	326.54	3.55	-47.65
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004994808	0	38	0.0	-68.96	319.80	2.79	-66.17
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994809	1	40	0.0	-44.17	334.42	2.18	-41.99
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994810	0	42	0.0	-55.39	345.52	3.60	-51.79
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004994813	0	42	0.0	-43.91	338.20	2.47	-41.44
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004994814	0	42	0.0	-43.95	338.20	2.47	-41.48
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994816	1	42	0.0	-46.91	342.13	2.39	-44.52
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004994817	0	37	0.0	-65.58	312.96	1.60	-63.98
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004994818	0	36	0.0	-65.21	311.38	0.86	-64.35
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004994819	1	33	0.0	-45.41	289.03	0.11	-45.30
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994820	1	36	0.0	-44.17	306.43	0.93	-43.24
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994822	0	33	0.0	-42.77	290.06	1.39	-41.38
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994824	0	36	0.0	-54.89	311.61	1.94	-52.95
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004994825	0	36	0.0	-42.40	307.03	0.89	-41.51
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994826	1	33	0.0	-45.66	287.98	0.12	-45.54
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994827	0	36	0.0	-41.67	305.50	1.97	-39.70
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994828	1	33	0.0	-45.78	287.99	0.11	-45.67
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994829	0	36	0.0	-41.37	311.74	2.24	-39.13
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994830	0	36	0.0	-41.61	306.93	1.91	-39.70
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004994831	0	36	0.0	-60.49	307.25	0.75	-59.74
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004994832	0	36	0.0	-42.18	307.03	0.89	-41.29
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004994833	0	36	0.0	-42.37	307.04	0.89	-41.48
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994834	1	36	0.0	-44.08	306.43	0.93	-43.15
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994835	0	35	0.0	-43.46	317.49	2.73	-40.73
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994836	0	36	0.0	-41.64	305.49	1.99	-39.65
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004994837	0	35	0.0	-65.44	307.06	2.01	-63.43
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004994841	0	34	0.0	-62.44	298.78	0.89	-61.55
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994842	1	43	0.0	-45.60	334.37	-0.52	-46.12
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994843	1	43	0.0	-47.17	333.41	-0.27	-47.44
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994844	0	43	0.0	-43.33	334.81	-0.17	-43.50
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994845	0	41	0.0	-41.24	320.09	0.48	-40.76
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994846	0	43	0.0	-43.10	334.81	-0.17	-43.27
O=C([N-]S(=O)(=O)CC1CCCOC1)C12CC(C1)C[NH2+]2	REAL250004994847	0	39	0.0	-51.31	310.39	-0.07	-51.38
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994848	1	41	0.0	-46.97	330.03	-0.45	-47.42
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994849	0	41	0.0	-58.02	316.02	-0.01	-58.03
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994850	0	40	0.0	-69.59	312.88	-1.15	-70.74
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004994851	0	38	0.0	-49.85	307.33	-1.29	-51.14
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994852	0	40	0.0	-42.31	307.90	-1.11	-43.42
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994853	0	39	0.0	-81.90	315.00	-0.72	-82.62
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994854	0	41	0.0	-47.05	321.87	-0.30	-47.35
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994855	0	41	0.0	-61.43	325.08	0.41	-61.02
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994856	0	41	0.0	-70.61	325.42	-1.81	-72.42
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004994857	0	41	0.0	-62.96	326.37	-0.49	-63.45
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994858	0	41	0.0	-72.66	325.25	-0.57	-73.23
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994859	0	41	0.0	-41.22	315.91	-0.56	-41.78
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994860	0	38	0.0	-58.08	304.09	-1.19	-59.27
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004994861	0	39	0.0	-45.95	305.90	0.04	-45.91
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994862	0	39	0.0	-49.27	306.97	-1.43	-50.70
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004994863	0	39	0.0	-43.24	304.43	0.04	-43.20
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CCC[NH2+]1	REAL250004994864	0	38	0.0	-43.23	299.86	-0.36	-43.59
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CC[NH2+]CC1	REAL250004994865	0	41	0.0	-67.61	318.79	0.23	-67.38
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994868	0	37	0.0	-67.64	299.21	-1.77	-69.41
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CCC[NH2+]C1	REAL250004994869	0	41	0.0	-63.37	318.65	0.19	-63.18
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994870	1	34	0.0	-47.17	276.88	-2.51	-49.68
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994871	1	40	0.0	-46.65	310.52	-1.17	-47.82
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994872	1	43	0.0	-45.58	334.37	-0.52	-46.10
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994873	0	40	0.0	-73.14	320.70	-0.98	-74.12
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994875	1	37	0.0	-45.97	295.72	-1.77	-47.74
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994878	0	34	0.0	-44.56	277.89	-1.24	-45.80
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCCC1	REAL250004994880	1	41	0.0	-54.52	319.60	-0.71	-55.23
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994881	0	43	0.0	-75.11	342.20	-0.20	-75.31
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994883	0	37	0.0	-57.11	299.45	-0.68	-57.79
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004994884	0	39	0.0	-44.07	309.89	0.29	-43.78
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994885	1	41	0.0	-52.03	320.28	-0.22	-52.25
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994886	0	37	0.0	-43.90	294.86	-1.74	-45.64
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994887	1	43	0.0	-50.54	332.40	-0.45	-50.99
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CC[NH2+]C1	REAL250004994888	0	38	0.0	-58.84	300.46	-0.51	-59.35
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994889	0	38	0.0	-67.29	315.12	-4.70	-71.99
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994890	0	41	0.0	-43.17	331.25	1.16	-42.01
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994891	0	41	0.0	-53.72	331.12	0.87	-52.85
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994892	0	40	0.0	-41.25	316.74	0.13	-41.12
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994893	0	43	0.0	-53.83	338.30	0.70	-53.13
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994894	0	38	0.0	-41.21	309.56	0.32	-40.89
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994895	1	34	0.0	-47.23	276.88	-2.52	-49.75
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@H]1CCCC[NH2+]1	REAL250004994896	0	41	0.0	-41.65	318.77	0.49	-41.16
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994897	0	37	0.0	-43.45	294.77	-0.72	-44.17
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994898	1	40	0.0	-46.01	311.83	-0.83	-46.84
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1CCC[NH2+]1	REAL250004994899	0	38	0.0	-44.19	301.09	-0.41	-44.60
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1CCCC[NH2+]1	REAL250004994900	0	41	0.0	-42.15	319.25	0.40	-41.75
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994901	1	34	0.0	-47.21	276.88	-2.51	-49.72
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994902	1	40	0.0	-46.50	310.52	-1.18	-47.68
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994903	1	43	0.0	-46.37	329.84	-0.20	-46.57
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004994904	0	39	0.0	-72.21	312.53	0.24	-71.97
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994905	0	41	0.0	-41.38	320.09	0.47	-40.91
O=C([N-]S(=O)(=O)CC1CCCOC1)C1C[NH2+]CCO1	REAL250004994906	0	39	0.0	-66.37	310.85	-1.08	-67.45
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994907	0	37	0.0	-43.19	299.58	-0.39	-43.58
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994908	0	38	0.0	-67.69	304.09	-1.36	-69.05
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994909	1	40	0.0	-46.28	317.22	-1.01	-47.29
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CSC[NH2+]1	REAL250004994910	1	36	0.0	-44.15	300.39	-0.52	-44.67
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994911	1	41	0.0	-48.50	329.40	-2.71	-51.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994912	0	37	0.0	-43.44	294.78	-0.71	-44.15
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994913	1	43	0.0	-46.25	338.72	-0.23	-46.48
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994914	0	37	0.0	-62.75	295.10	-1.88	-64.63
CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC[NH2+]C1	REAL250004994915	0	41	0.0	-57.48	319.33	-0.05	-57.53
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994916	0	37	0.0	-44.06	294.86	-1.74	-45.80
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994917	0	37	0.0	-43.89	294.86	-1.74	-45.63
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994918	0	43	0.0	-43.08	329.96	-0.42	-43.50
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC1	REAL250004994920	1	38	0.0	-53.53	301.44	-1.24	-54.77
CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC[NH2+]1	REAL250004994922	0	41	0.0	-48.61	319.23	0.22	-48.39
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994924	0	38	0.0	-63.80	311.51	-2.21	-66.01
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994925	0	43	0.0	-64.77	333.66	-0.56	-65.33
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994926	0	40	0.0	-66.73	317.18	-1.03	-67.76
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994927	0	40	0.0	-61.02	309.77	-1.48	-62.50
O=C([N-]S(=O)(=O)CC1CCCOC1)C1(F)CC[NH2+]C1	REAL250004994928	0	38	0.0	-56.70	306.07	-0.52	-57.22
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994929	1	37	0.0	-45.97	295.72	-1.78	-47.75
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994930	0	41	0.0	-41.98	320.61	0.01	-41.97
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994932	0	43	0.0	-70.26	324.15	-0.63	-70.89
CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C[NH2+]C1	REAL250004994933	0	38	0.0	-56.31	302.46	-0.85	-57.16
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994934	0	38	0.0	-65.55	310.03	-2.48	-68.03
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994935	0	36	0.0	-45.24	305.33	0.11	-45.13
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994936	0	43	0.0	-42.57	338.86	1.05	-41.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC1	REAL250004994937	0	41	0.0	-51.00	317.33	0.48	-50.52
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994938	0	40	0.0	-41.90	316.46	0.12	-41.78
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994939	0	43	0.0	-41.58	337.96	0.88	-40.70
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994940	0	41	0.0	-39.82	326.45	0.84	-38.98
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994941	0	41	0.0	-65.97	320.23	0.23	-65.74
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1C[NH2+]CCO1	REAL250004994942	0	39	0.0	-66.45	310.85	-1.07	-67.52
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC1	REAL250004994944	0	41	0.0	-45.49	319.67	-0.64	-46.13
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994945	1	41	0.0	-46.08	327.16	-0.22	-46.30
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@H]1C[NH2+]CCO1	REAL250004994946	0	39	0.0	-66.34	310.89	-1.08	-67.42
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CCC1	REAL250004994947	1	41	0.0	-47.05	323.60	-0.44	-47.49
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994948	0	40	0.0	-57.92	316.84	0.00	-57.92
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994949	0	40	0.0	-42.35	312.01	0.04	-42.31
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994950	0	38	0.0	-66.10	303.45	-1.38	-67.48
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994951	0	40	0.0	-63.83	311.39	-1.24	-65.07
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994953	0	43	0.0	-68.04	342.45	0.90	-67.14
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1CSC[NH2+]1	REAL250004994954	1	36	0.0	-40.51	299.71	-0.51	-41.02
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994955	0	41	0.0	-45.16	315.71	0.28	-44.88
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994957	0	39	0.0	-41.88	306.97	-3.18	-45.06
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994958	0	41	0.0	-42.04	327.76	-2.61	-44.65
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994959	1	38	0.0	-46.30	306.41	-0.88	-47.18
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994960	0	40	0.0	-69.26	316.38	-1.25	-70.51
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994961	0	37	0.0	-43.43	294.78	-0.71	-44.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004994962	0	38	0.0	-51.55	306.71	-0.11	-51.66
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994963	1	43	0.0	-46.25	338.72	-0.23	-46.48
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994966	0	41	0.0	-70.29	321.17	-0.76	-71.05
O=C([N-]S(=O)(=O)CC1CCCOC1)C1=CC[NH2+]C1	REAL250004994967	0	36	0.0	-68.42	294.92	-0.62	-69.04
O=C([N-]S(=O)(=O)CC1CCCOC1)C1=CCC[NH2+]C1	REAL250004994968	0	39	0.0	-68.02	310.11	0.28	-67.74
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994969	1	38	0.0	-43.82	310.04	-1.26	-45.08
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@H]1CCC[NH2+]C1	REAL250004994972	0	41	0.0	-63.23	318.66	0.21	-63.02
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994973	0	38	0.0	-76.22	322.24	-1.19	-77.41
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994974	0	41	0.0	-41.95	320.61	0.00	-41.95
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994975	0	41	0.0	-42.42	324.79	-0.20	-42.62
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994976	1	43	0.0	-50.79	325.11	-0.63	-51.42
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994977	0	41	0.0	-69.09	332.46	-2.37	-71.46
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994978	0	41	0.0	-69.17	328.14	-0.56	-69.73
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994979	0	41	0.0	-71.17	324.85	-0.64	-71.81
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC1	REAL250004994980	0	41	0.0	-55.78	320.03	-0.83	-56.61
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994981	0	43	0.0	-65.51	335.63	-0.22	-65.73
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004994982	0	41	0.0	-66.00	326.11	-0.32	-66.32
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994983	0	40	0.0	-54.81	321.13	0.17	-54.64
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC=CC1	REAL250004994985	1	39	0.0	-52.69	311.54	-0.77	-53.46
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994986	0	37	0.0	-68.39	305.67	-1.72	-70.11
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994987	0	41	0.0	-54.29	333.93	0.72	-53.57
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994989	0	41	0.0	-62.00	320.40	-0.84	-62.84
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCOC3)C[C@@H]12	REAL250004994990	0	39	0.0	-69.67	316.34	-0.63	-70.30
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994994	0	43	0.0	-42.86	329.96	-0.42	-43.28
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994995	0	43	0.0	-41.79	327.46	-0.33	-42.12
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994997	0	40	0.0	-43.19	313.31	-0.94	-44.13
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994998	0	40	0.0	-43.04	313.31	-0.94	-43.98
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994999	0	41	0.0	-55.41	320.26	-0.79	-56.20
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004995002	1	40	0.0	-46.28	317.22	-1.01	-47.29
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004995003	0	40	0.0	-69.65	317.31	-1.15	-70.80
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004995004	0	41	0.0	-49.71	320.71	-0.31	-50.02
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004995005	0	35	0.0	-64.68	288.09	-1.81	-66.49
CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC([NH3+])C1	REAL250004995006	0	41	0.0	-67.37	323.28	-0.84	-68.21
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCOC3)C[C@H]12	REAL250004995007	0	39	0.0	-78.33	315.08	-0.61	-78.94
O=C([N-]S(=O)(=O)CC1CCCOC1)C1C=CC[NH2+]C1	REAL250004995008	0	39	0.0	-59.61	310.29	0.06	-59.55
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C[NH2+]1	REAL250004995009	0	41	0.0	-56.58	320.95	0.14	-56.44
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995010	0	38	0.0	-67.63	319.53	-0.39	-68.02
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995011	1	35	0.0	-47.34	297.19	-1.14	-48.48
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995012	1	38	0.0	-46.01	316.04	-0.40	-46.41
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995014	0	35	0.0	-44.50	298.22	0.15	-44.35
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995016	0	38	0.0	-56.91	319.77	0.70	-56.21
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995017	0	38	0.0	-44.99	315.19	-0.32	-45.31
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995018	1	35	0.0	-47.33	297.21	-1.14	-48.47
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995019	0	38	0.0	-43.41	315.10	0.66	-42.75
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995020	1	35	0.0	-47.60	297.59	-1.21	-48.81
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995021	0	38	0.0	-42.99	319.90	1.00	-41.99
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995022	0	38	0.0	-43.41	315.12	0.66	-42.75
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995023	0	38	0.0	-62.84	315.44	-0.50	-63.34
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995024	0	38	0.0	-44.97	315.18	-0.32	-45.29
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995025	0	38	0.0	-44.79	315.19	-0.32	-45.11
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995026	1	38	0.0	-45.88	316.04	-0.40	-46.28
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995027	0	38	0.0	-43.37	315.10	0.66	-42.71
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995028	0	36	0.0	-64.44	308.39	-0.43	-64.87
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995029	0	34	0.0	-71.48	303.76	-2.75	-74.23
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995030	1	31	0.0	-51.35	281.44	-3.51	-54.86
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995031	1	34	0.0	-49.65	299.50	-2.71	-52.36
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995033	0	31	0.0	-48.45	282.45	-2.22	-50.67
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995035	0	34	0.0	-60.79	304.00	-1.67	-62.46
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995036	0	34	0.0	-48.83	299.41	-2.69	-51.52
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995037	1	31	0.0	-51.53	281.83	-3.58	-55.11
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995038	0	34	0.0	-47.22	298.56	-1.66	-48.88
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995039	1	31	0.0	-51.24	280.66	-3.46	-54.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995040	0	34	0.0	-46.91	304.13	-1.36	-48.27
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995041	0	34	0.0	-47.31	299.33	-1.70	-49.01
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995042	0	34	0.0	-66.82	299.65	-2.86	-69.68
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995043	0	34	0.0	-48.62	298.64	-2.63	-51.25
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995044	0	34	0.0	-49.20	298.64	-2.63	-51.83
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995045	1	34	0.0	-50.15	299.50	-2.71	-52.86
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995046	0	34	0.0	-47.34	298.56	-1.66	-49.00
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995050	0	32	0.0	-68.33	292.62	-2.80	-71.13
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995051	0	38	0.0	-66.52	326.37	-0.05	-66.57
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995052	1	35	0.0	-46.59	304.05	-0.80	-47.39
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995053	1	38	0.0	-45.15	322.89	-0.06	-45.21
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995055	0	35	0.0	-43.79	305.06	0.49	-43.30
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995057	0	38	0.0	-55.92	326.62	1.04	-54.88
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995058	0	38	0.0	-43.91	322.03	0.02	-43.89
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995059	1	35	0.0	-46.60	304.05	-0.80	-47.40
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995060	0	38	0.0	-42.66	321.93	0.99	-41.67
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995061	1	35	0.0	-46.73	304.44	-0.87	-47.60
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995062	0	38	0.0	-42.19	326.74	1.34	-40.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995063	0	38	0.0	-42.65	321.94	1.00	-41.65
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995064	0	38	0.0	-61.88	322.27	-0.15	-62.03
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995065	0	38	0.0	-43.91	322.03	0.02	-43.89
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995066	0	38	0.0	-44.13	322.02	0.02	-44.11
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995067	1	38	0.0	-45.25	322.88	-0.06	-45.31
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995068	0	38	0.0	-42.71	321.95	1.00	-41.71
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995069	0	36	0.0	-63.44	315.23	-0.09	-63.53
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=N1	REAL250004995070	1	37	0.0	-52.89	314.33	-1.95	-54.84
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=N1	REAL250004995071	1	37	0.0	-55.72	313.69	-1.76	-57.48
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995072	0	37	0.0	-50.95	314.77	-1.56	-52.51
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=N1	REAL250004995073	0	35	0.0	-49.59	300.37	-1.01	-50.60
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995074	0	37	0.0	-51.08	314.77	-1.56	-52.64
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)=N1	REAL250004995075	0	38	0.0	-46.90	316.69	-0.16	-47.06
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=N1	REAL250004995076	0	36	0.0	-80.05	311.24	-1.46	-81.51
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)CCCC1	REAL250004995077	0	38	0.0	-54.64	313.99	-0.39	-55.03
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=N1	REAL250004995078	0	36	0.0	-53.29	304.03	-0.59	-53.88
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=N1	REAL250004995080	0	33	0.0	-56.01	290.67	-1.59	-57.60
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=N1	REAL250004995081	0	36	0.0	-52.74	305.38	-0.92	-53.66
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995082	1	35	0.0	-54.13	309.99	-1.88	-56.01
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)=N1	REAL250004995083	0	38	0.0	-68.12	323.09	-0.20	-68.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=N1	REAL250004995084	0	35	0.0	-65.12	295.90	-1.36	-66.48
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=N1	REAL250004995085	0	36	0.0	-80.31	304.94	-0.37	-80.68
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=N1	REAL250004995086	0	34	0.0	-76.96	292.85	-2.54	-79.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)=N1	REAL250004995087	0	38	0.0	-68.67	316.15	-1.09	-69.76
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=N1	REAL250004995088	0	32	0.0	-57.54	287.29	-2.68	-60.22
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=N1	REAL250004995089	0	34	0.0	-50.89	291.22	-2.61	-53.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=N1	REAL250004995090	0	33	0.0	-86.89	294.97	-2.16	-89.05
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=N1	REAL250004995091	0	35	0.0	-55.13	302.14	-1.79	-56.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=N1	REAL250004995092	1	35	0.0	-59.41	318.03	-1.92	-61.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)=N1	REAL250004995093	0	38	0.0	-76.81	315.63	-1.52	-78.33
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)CCC[NH2+]1	REAL250004995094	0	38	0.0	-51.93	314.64	-0.05	-51.98
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)C1	REAL250004995095	0	35	0.0	-68.69	305.03	-1.00	-69.69
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=N1	REAL250004995096	0	32	0.0	-85.67	299.92	-2.82	-88.49
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995098	0	35	0.0	-78.18	305.38	-3.15	-81.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=N1	REAL250004995099	0	35	0.0	-69.88	306.34	-1.90	-71.78
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=N1	REAL250004995100	0	36	0.0	-91.07	316.07	-1.45	-92.52
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995101	0	38	0.0	-65.82	316.47	-0.46	-66.28
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=N1	REAL250004995102	0	35	0.0	-79.66	305.21	-2.00	-81.66
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=N1	REAL250004995103	0	35	0.0	-46.56	295.81	-1.95	-48.51
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250004995104	0	38	0.0	-77.48	319.36	-1.53	-79.01
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])=N1	REAL250004995105	0	38	0.0	-56.76	308.81	-1.56	-58.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250004995106	0	38	0.0	-67.69	312.84	-1.72	-69.41
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])=N1	REAL250004995107	0	38	0.0	-78.37	320.54	-1.53	-79.90
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)=N1	REAL250004995108	0	38	0.0	-71.66	319.75	-0.48	-72.14
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=N1	REAL250004995109	0	32	0.0	-66.80	284.05	-2.53	-69.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=N1	REAL250004995110	0	33	0.0	-51.94	289.67	-1.00	-52.94
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=N1	REAL250004995111	0	33	0.0	-52.32	287.25	-2.81	-55.13
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)=N1	REAL250004995112	0	38	0.0	-61.85	332.77	0.29	-61.56
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=N1	REAL250004995113	1	31	0.0	-66.54	290.52	-6.34	-72.88
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=N1	REAL250004995114	0	33	0.0	-49.83	282.68	-1.21	-51.04
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)=N1	REAL250004995115	0	38	0.0	-63.37	320.47	-0.59	-63.96
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=N1	REAL250004995116	0	36	0.0	-44.35	294.75	0.05	-44.30
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=N1	REAL250004995117	0	36	0.0	-67.40	298.79	-1.05	-68.45
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=N1	REAL250004995118	0	36	0.0	-52.59	305.61	-0.41	-53.00
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=N1	REAL250004995119	0	32	0.0	-50.90	280.16	-1.85	-52.75
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=N1	REAL250004995120	0	35	0.0	-74.20	298.75	-1.18	-75.38
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=N1	REAL250004995123	0	31	0.0	-74.88	279.17	-3.19	-78.07
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=N1	REAL250004995124	0	35	0.0	-68.77	298.95	-1.28	-70.05
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=N1	REAL250004995125	1	34	0.0	-53.45	291.79	-2.27	-55.72
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=N1	REAL250004995126	1	37	0.0	-52.90	314.33	-1.95	-54.85
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=N1	REAL250004995127	0	34	0.0	-80.24	300.67	-2.40	-82.64
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995129	1	31	0.0	-53.65	276.00	-3.28	-56.93
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=N1	REAL250004995132	1	35	0.0	-58.70	299.89	-2.20	-60.90
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=N1	REAL250004995133	0	37	0.0	-82.08	322.16	-1.62	-83.70
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)=N1	REAL250004995135	0	38	0.0	-72.72	316.41	-0.46	-73.18
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995136	0	31	0.0	-64.12	279.41	-2.11	-66.23
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=N1	REAL250004995137	0	33	0.0	-47.48	289.14	-1.06	-48.54
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=N1	REAL250004995138	1	35	0.0	-55.96	300.56	-1.72	-57.68
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=N1	REAL250004995139	0	31	0.0	-51.90	274.82	-3.13	-55.03
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995140	1	37	0.0	-52.85	312.63	-1.84	-54.69
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=N1	REAL250004995141	0	32	0.0	-66.09	280.42	-1.91	-68.00
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=N1	REAL250004995142	0	32	0.0	-74.68	295.08	-6.12	-80.80
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)=N1	REAL250004995143	0	37	0.0	-72.11	312.15	-3.29	-75.40
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=N1	REAL250004995144	0	35	0.0	-49.85	311.21	-0.25	-50.10
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)=N1	REAL250004995145	0	38	0.0	-68.83	312.83	-1.69	-70.52
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=N1	REAL250004995146	0	35	0.0	-60.65	311.08	-0.54	-61.19
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=N1	REAL250004995147	0	34	0.0	-47.93	296.71	-1.29	-49.22
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=N1	REAL250004995148	0	37	0.0	-60.76	318.26	-0.73	-61.49
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=N1	REAL250004995149	0	32	0.0	-47.87	289.52	-1.10	-48.97
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=N1	REAL250004995150	0	35	0.0	-49.30	299.06	-1.01	-50.31
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995151	0	31	0.0	-50.44	274.74	-2.15	-52.59
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=N1	REAL250004995152	1	34	0.0	-53.46	291.79	-2.28	-55.74
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=N1	REAL250004995153	0	32	0.0	-51.13	281.01	-1.82	-52.95
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=N1	REAL250004995154	0	35	0.0	-48.72	298.73	-0.92	-49.64
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=N1	REAL250004995155	1	34	0.0	-54.19	292.11	-2.34	-56.53
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995156	1	37	0.0	-53.56	309.80	-1.62	-55.18
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=N1	REAL250004995157	0	33	0.0	-78.84	292.75	-1.15	-79.99
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=N1	REAL250004995158	0	35	0.0	-49.00	300.04	-0.92	-49.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=N1	REAL250004995159	0	33	0.0	-70.39	290.81	-2.37	-72.76
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995160	0	31	0.0	-49.96	279.54	-1.81	-51.77
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250004995161	0	32	0.0	-74.77	283.97	-2.77	-77.54
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995162	1	34	0.0	-53.48	297.18	-2.44	-55.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=N1	REAL250004995163	1	30	0.0	-49.08	281.61	-1.95	-51.03
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995164	1	35	0.0	-55.72	309.35	-4.14	-59.86
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995165	0	31	0.0	-50.45	274.74	-2.14	-52.59
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995166	1	37	0.0	-53.42	318.68	-1.66	-55.08
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)=N1	REAL250004995167	0	38	0.0	-74.96	316.41	-0.47	-75.43
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=N1	REAL250004995168	0	31	0.0	-70.23	275.06	-3.30	-73.53
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)=N1	REAL250004995169	0	38	0.0	-62.96	312.47	-0.77	-63.73
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)=N1	REAL250004995170	0	38	0.0	-53.93	312.45	-0.55	-54.48
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=N1	REAL250004995171	0	35	0.0	-65.03	299.29	-1.47	-66.50
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)CC[NH2+]C1	REAL250004995172	0	38	0.0	-58.12	313.87	-0.19	-58.31
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=N1	REAL250004995173	0	31	0.0	-51.86	274.82	-3.12	-54.98
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=N1	REAL250004995174	0	31	0.0	-51.91	274.82	-3.12	-55.03
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)=N1	REAL250004995175	0	38	0.0	-86.35	319.68	-1.62	-87.97
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)=N1	REAL250004995176	0	38	0.0	-68.84	312.83	-1.68	-70.52
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=N1	REAL250004995177	0	37	0.0	-49.38	307.42	-1.72	-51.10
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=N1	REAL250004995179	1	32	0.0	-55.76	281.40	-2.66	-58.42
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=N1	REAL250004995180	1	33	0.0	-48.94	290.22	-3.39	-52.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=N1	REAL250004995181	0	35	0.0	-51.61	299.18	-1.20	-52.81
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=N1	REAL250004995182	1	33	0.0	-48.93	290.21	-3.40	-52.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=N1	REAL250004995184	0	32	0.0	-70.73	291.47	-3.51	-74.24
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=N1	REAL250004995185	0	37	0.0	-71.61	313.27	-2.23	-73.84
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=N1	REAL250004995186	0	34	0.0	-73.00	297.14	-2.46	-75.46
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)=N1	REAL250004995187	0	38	0.0	-47.85	311.07	-0.60	-48.45
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=N1	REAL250004995188	0	34	0.0	-49.99	290.02	-2.51	-52.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=N1	REAL250004995189	0	32	0.0	-88.02	299.60	-2.80	-90.82
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=N1	REAL250004995190	0	36	0.0	-51.99	305.28	-1.01	-53.00
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=N1	REAL250004995191	0	32	0.0	-64.60	286.30	-2.01	-66.61
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)=N1	REAL250004995192	0	37	0.0	-68.46	311.72	-3.61	-72.07
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995193	1	31	0.0	-53.03	275.68	-3.20	-56.23
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=N1	REAL250004995194	0	35	0.0	-49.85	300.58	-1.38	-51.23
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=N1	REAL250004995196	0	36	0.0	-69.11	310.68	-0.82	-69.93
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=N1	REAL250004995198	0	37	0.0	-77.97	304.11	-1.97	-79.94
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=N1	REAL250004995199	0	36	0.0	-74.67	309.81	-0.54	-75.21
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=N1	REAL250004995200	0	32	0.0	-63.14	282.42	-2.24	-65.38
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995201	0	32	0.0	-69.42	290.10	-3.77	-73.19
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995202	0	30	0.0	-51.72	285.29	-1.31	-53.03
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=N1	REAL250004995205	0	37	0.0	-49.23	318.82	-0.37	-49.60
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)CCC1	REAL250004995206	0	35	0.0	-55.20	297.62	-1.02	-56.22
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995207	0	34	0.0	-48.57	296.42	-1.32	-49.89
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995208	0	37	0.0	-48.26	317.92	-0.56	-48.82
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=N1	REAL250004995209	0	35	0.0	-46.51	306.41	-0.60	-47.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)=N1	REAL250004995210	0	38	0.0	-52.60	308.87	-0.37	-52.97
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=N1	REAL250004995211	0	35	0.0	-73.81	300.50	-1.24	-75.05
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=N1	REAL250004995212	0	33	0.0	-71.52	291.14	-2.45	-73.97
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=N1	REAL250004995214	0	35	0.0	-53.43	299.63	-2.00	-55.43
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=N1	REAL250004995215	1	35	0.0	-53.25	307.12	-1.65	-54.90
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)=N1	REAL250004995216	0	38	0.0	-75.80	323.07	-0.39	-76.19
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995218	1	38	0.0	-53.09	331.49	-1.10	-54.19
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=N1	REAL250004995219	0	33	0.0	-70.46	290.81	-2.36	-72.82
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)=N1	REAL250004995220	0	38	0.0	-60.38	313.85	-0.82	-61.20
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=N1	REAL250004995221	1	35	0.0	-54.44	303.58	-1.87	-56.31
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995222	0	34	0.0	-65.20	296.81	-1.43	-66.63
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995223	0	34	0.0	-49.33	291.98	-1.35	-50.68
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=N1	REAL250004995224	0	32	0.0	-73.62	283.40	-2.80	-76.42
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)=N1	REAL250004995225	0	38	0.0	-55.48	311.82	-0.46	-55.94
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=N1	REAL250004995226	0	34	0.0	-71.64	291.35	-2.69	-74.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)=N1	REAL250004995228	0	38	0.0	-78.28	310.32	-0.80	-79.08
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)=N1	REAL250004995229	0	38	0.0	-50.03	320.37	-0.48	-50.51
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)=N1	REAL250004995230	0	38	0.0	-64.06	309.77	-0.65	-64.71
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995231	0	37	0.0	-75.04	322.41	-0.53	-75.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])=N1	REAL250004995232	0	38	0.0	-73.35	320.44	-1.56	-74.91
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=N1	REAL250004995233	1	30	0.0	-47.98	280.04	-2.02	-50.00
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=N1	REAL250004995234	0	35	0.0	-51.51	301.35	-1.24	-52.75
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)=N1	REAL250004995236	1	38	0.0	-56.88	319.39	-1.44	-58.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=N1	REAL250004995237	0	33	0.0	-46.55	286.88	-4.56	-51.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)=N1	REAL250004995238	1	34	0.0	-57.66	290.28	-2.69	-60.35
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995239	0	35	0.0	-49.59	307.72	-4.00	-53.59
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=N1	REAL250004995240	0	36	0.0	-66.46	307.51	-0.45	-66.91
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=N1	REAL250004995241	1	32	0.0	-57.14	283.55	-2.55	-59.69
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)=N1	REAL250004995242	1	38	0.0	-57.61	313.73	-1.50	-59.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)=N1	REAL250004995243	0	38	0.0	-62.28	313.48	-1.04	-63.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=N1	REAL250004995244	0	34	0.0	-76.89	296.34	-2.68	-79.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)=N1	REAL250004995245	0	38	0.0	-67.47	323.06	-0.13	-67.60
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995246	0	31	0.0	-51.13	275.06	-2.23	-53.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)CC1	REAL250004995247	0	32	0.0	-54.79	285.46	-1.21	-56.00
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995248	1	37	0.0	-54.04	319.00	-1.73	-55.77
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)=N1	REAL250004995251	0	34	0.0	-52.23	297.45	-3.41	-55.64
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=N1	REAL250004995252	0	35	0.0	-76.37	300.40	-2.18	-78.55
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=N1	REAL250004995253	0	30	0.0	-73.02	274.89	-2.08	-75.10
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=N1	REAL250004995254	0	33	0.0	-71.70	290.07	-1.15	-72.85
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995255	1	32	0.0	-53.10	288.92	-2.66	-55.76
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=N1	REAL250004995258	0	35	0.0	-66.69	298.77	-1.22	-67.91
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=N1	REAL250004995259	0	32	0.0	-62.03	296.02	-2.86	-64.89
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)=N1	REAL250004995260	0	38	0.0	-67.90	319.47	-0.60	-68.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)=N1	REAL250004995261	0	38	0.0	-52.95	309.22	-0.46	-53.41
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)=N1	REAL250004995262	0	38	0.0	-68.98	319.79	-0.69	-69.67
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=N1	REAL250004995263	0	32	0.0	-82.96	302.20	-2.61	-85.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=N1	REAL250004995264	0	35	0.0	-49.82	300.57	-1.37	-51.19
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=N1	REAL250004995265	0	35	0.0	-50.04	304.75	-1.57	-51.61
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)=N1	REAL250004995266	0	38	0.0	-52.40	313.55	-0.34	-52.74
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=N1	REAL250004995267	0	32	0.0	-59.63	294.39	-2.94	-62.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)=N1	REAL250004995268	0	38	0.0	-54.19	312.52	-0.59	-54.78
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=N1	REAL250004995269	1	37	0.0	-53.28	305.07	-2.04	-55.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)=N1	REAL250004995270	0	38	0.0	-54.93	312.84	-0.69	-55.62
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=N1	REAL250004995271	0	35	0.0	-75.83	312.42	-3.80	-79.63
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=N1	REAL250004995272	0	36	0.0	-52.15	308.63	-0.35	-52.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=N1	REAL250004995274	0	35	0.0	-74.42	308.10	-1.99	-76.41
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250004995275	0	38	0.0	-81.32	327.01	-1.21	-82.53
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=N1	REAL250004995276	0	35	0.0	-78.30	304.80	-2.06	-80.36
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=N1	REAL250004995277	0	35	0.0	-61.17	300.31	-2.33	-63.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)=N1	REAL250004995278	0	38	0.0	-46.79	320.06	-0.31	-47.10
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995279	0	37	0.0	-71.83	315.59	-1.65	-73.48
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=N1	REAL250004995280	0	35	0.0	-71.74	306.06	-1.74	-73.48
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995281	0	34	0.0	-61.79	301.09	-1.26	-63.05
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250004995282	0	38	0.0	-77.48	319.36	-1.53	-79.01
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)=N1	REAL250004995284	0	38	0.0	-64.69	318.60	-0.80	-65.49
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)=N1	REAL250004995285	0	38	0.0	-50.19	321.00	-0.75	-50.94
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)=N1	REAL250004995286	0	38	0.0	-50.19	321.02	-0.73	-50.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=N1	REAL250004995287	1	33	0.0	-56.92	291.95	-2.27	-59.19
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=N1	REAL250004995288	0	31	0.0	-74.85	285.64	-3.15	-78.00
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)=N1	REAL250004995289	1	38	0.0	-57.19	314.34	-1.14	-58.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)=N1	REAL250004995291	0	38	0.0	-73.68	319.30	-1.66	-75.34
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)=N1	REAL250004995292	0	38	0.0	-50.24	321.04	-0.74	-50.98
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995293	0	35	0.0	-61.41	313.89	-0.70	-62.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)=N1	REAL250004995294	0	38	0.0	-59.64	316.36	-0.47	-60.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)=N1	REAL250004995295	0	38	0.0	-77.54	319.36	-1.53	-79.07
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=N1	REAL250004995297	1	31	0.0	-92.39	294.11	-3.58	-95.97
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=N1	REAL250004995298	0	35	0.0	-65.72	299.18	-2.07	-67.79
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=N1	REAL250004995299	0	33	0.0	-76.61	296.30	-2.07	-78.68
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=N1	REAL250004995302	0	32	0.0	-77.49	298.68	-4.77	-82.26
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=N1	REAL250004995302	1	32	0.0	-94.60	298.26	-4.68	-99.28
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)=N1	REAL250004995303	0	38	0.0	-46.91	316.69	-0.17	-47.08
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=N1	REAL250004995305	0	37	0.0	-49.43	307.02	-1.71	-51.14
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=N1	REAL250004995306	0	37	0.0	-49.39	307.42	-1.72	-51.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)=N1	REAL250004995307	0	38	0.0	-47.04	316.72	-0.16	-47.20
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=N1	REAL250004995308	0	36	0.0	-53.31	312.11	-1.01	-54.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)=N1	REAL250004995309	0	38	0.0	-75.01	316.40	-0.46	-75.47
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=N1	REAL250004995311	0	36	0.0	-74.68	309.58	-0.75	-75.43
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995312	0	34	0.0	-50.82	293.28	-2.33	-53.15
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995313	0	34	0.0	-50.92	293.27	-2.33	-53.25
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=N1	REAL250004995314	0	35	0.0	-60.08	300.75	-2.21	-62.29
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)=N1	REAL250004995315	0	34	0.0	-83.84	302.23	-4.37	-88.21
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995318	1	34	0.0	-54.04	297.50	-2.52	-56.56
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)=N1	REAL250004995319	0	38	0.0	-63.72	314.78	-0.82	-64.54
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=N1	REAL250004995320	0	34	0.0	-67.79	301.51	-2.65	-70.44
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=N1	REAL250004995321	0	35	0.0	-52.87	300.66	-1.70	-54.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=N1	REAL250004995322	0	29	0.0	-72.61	268.35	-3.31	-75.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=N1	REAL250004995323	0	36	0.0	-65.60	306.68	-1.85	-67.45
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=N1	REAL250004995324	0	36	0.0	-80.18	305.79	-0.81	-80.99
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=N1	REAL250004995325	0	36	0.0	-78.09	304.90	-0.49	-78.58
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=N1	REAL250004995326	0	35	0.0	-75.52	303.56	-2.33	-77.85
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=N1	REAL250004995327	0	36	0.0	-78.39	313.01	-1.32	-79.71
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)=N1	REAL250004995328	0	38	0.0	-66.53	316.74	-0.93	-67.46
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)=N1	REAL250004995329	0	38	0.0	-72.66	321.93	-1.77	-74.43
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=N1	REAL250004995330	0	36	0.0	-58.87	306.34	-0.95	-59.82
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=N1	REAL250004995331	0	36	0.0	-64.61	310.15	-0.75	-65.36
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=N1	REAL250004995332	0	33	0.0	-84.57	295.03	-2.04	-86.61
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=N1	REAL250004995333	0	33	0.0	-67.93	290.56	-1.43	-69.36
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=N1	REAL250004995334	0	36	0.0	-50.36	302.79	-0.79	-51.15
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=N1	REAL250004995335	0	35	0.0	-65.14	301.20	-1.28	-66.42
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=N1	REAL250004995336	0	35	0.0	-73.58	309.40	-2.03	-75.61
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=N1	REAL250004995337	0	33	0.0	-55.32	303.29	-2.14	-57.46
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=N1	REAL250004995338	0	35	0.0	-47.35	307.78	-2.09	-49.44
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=N1	REAL250004995339	0	33	0.0	-61.03	300.38	-2.02	-63.05
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=N1	REAL250004995340	0	33	0.0	-47.91	296.39	-1.25	-49.16
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=N1	REAL250004995341	0	32	0.0	-71.43	295.72	-2.68	-74.11
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=N1	REAL250004995342	1	29	0.0	-52.32	273.78	-3.50	-55.82
CCC1=CSC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=N1	REAL250004995343	1	35	0.0	-51.85	307.04	-2.09	-53.94
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=N1	REAL250004995344	0	35	0.0	-76.20	317.22	-1.89	-78.09
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)=N1	REAL250004995345	1	32	0.0	-51.34	291.78	-2.63	-53.97
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[NH2+]C)=N1	REAL250004995347	0	29	0.0	-49.63	274.41	-2.14	-51.77
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC[NH2+]C)=N1	REAL250004995349	0	32	0.0	-61.52	295.96	-1.60	-63.12
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=N1	REAL250004995350	0	32	0.0	-48.53	291.37	-2.61	-51.14
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=N1	REAL250004995351	0	33	0.0	-60.62	296.71	-1.41	-62.03
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=N1	REAL250004995352	0	35	0.0	-46.04	313.26	-0.79	-46.83
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=N1	REAL250004995353	0	33	0.0	-42.82	305.83	-0.57	-43.39
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=N1	REAL250004995354	1	29	0.0	-52.96	272.95	-3.38	-56.34
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)=N1	REAL250004995355	0	32	0.0	-45.38	291.05	-1.62	-47.00
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=N1	REAL250004995356	1	35	0.0	-48.05	307.19	-2.06	-50.11
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=N1	REAL250004995357	0	33	0.0	-49.48	297.12	-1.26	-50.74
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=N1	REAL250004995358	1	29	0.0	-49.36	273.15	-3.42	-52.78
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=N1	REAL250004995359	1	35	0.0	-51.93	307.89	-1.70	-53.63
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995360	0	32	0.0	-48.13	296.09	-1.29	-49.42
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250004995361	0	33	0.0	-69.69	300.30	-2.25	-71.94
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995362	1	35	0.0	-50.95	313.73	-1.92	-52.87
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)=N1	REAL250004995363	0	32	0.0	-48.10	291.29	-1.62	-49.72
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=N1	REAL250004995364	0	32	0.0	-67.20	291.61	-2.78	-69.98
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=N1	REAL250004995365	0	32	0.0	-47.22	291.13	-2.60	-49.82
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=N1	REAL250004995366	0	32	0.0	-46.03	291.13	-2.60	-48.63
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=N1	REAL250004995367	1	33	0.0	-58.04	297.47	-2.07	-60.11
CCC1=CSC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=N1	REAL250004995368	0	33	0.0	-66.88	308.02	-2.99	-69.87
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=N1	REAL250004995369	0	35	0.0	-70.38	313.69	-1.95	-72.33
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=N1	REAL250004995370	0	35	0.0	-46.58	306.58	-2.00	-48.58
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)=N1	REAL250004995371	1	32	0.0	-47.45	291.99	-2.68	-50.13
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=N1	REAL250004995373	0	33	0.0	-61.49	298.52	-1.68	-63.17
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)=N1	REAL250004995374	0	33	0.0	-63.73	306.36	-3.25	-66.98
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995375	0	31	0.0	-50.27	301.84	-0.80	-51.07
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995376	0	35	0.0	-46.61	312.98	-0.78	-47.39
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)=N1	REAL250004995377	0	35	0.0	-62.33	313.36	-0.90	-63.23
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)=N1	REAL250004995378	0	35	0.0	-47.47	310.10	-0.92	-48.39
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=N1	REAL250004995379	0	33	0.0	-67.22	299.71	-2.28	-69.50
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=N1	REAL250004995380	0	35	0.0	-68.33	307.91	-2.16	-70.49
CCC1=CSC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=N1	REAL250004995381	1	33	0.0	-47.95	302.68	-1.79	-49.74
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=N1	REAL250004995382	0	35	0.0	-73.23	312.90	-2.15	-75.38
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)=N1	REAL250004995383	0	32	0.0	-48.85	290.83	-1.58	-50.43
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)=N1	REAL250004995384	0	33	0.0	-56.62	301.58	-0.66	-57.28
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=N1	REAL250004995385	0	31	0.0	-67.72	291.20	-1.56	-69.28
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995386	1	33	0.0	-48.75	306.55	-2.17	-50.92
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995389	0	35	0.0	-59.17	317.65	-0.75	-59.92
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=N1	REAL250004995390	0	32	0.0	-71.02	302.19	-2.64	-73.66
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)=N1	REAL250004995396	0	35	0.0	-46.31	309.58	-1.80	-48.11
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)=N1	REAL250004995397	0	35	0.0	-45.03	309.58	-1.80	-46.83
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995399	1	35	0.0	-51.91	313.28	-1.87	-53.78
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=N1	REAL250004995400	0	30	0.0	-69.43	284.12	-2.66	-72.09
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C(C)=C1	REAL250004995401	1	37	0.0	-46.64	310.71	-0.81	-47.45
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C(C)=C1	REAL250004995403	0	37	0.0	-43.85	311.33	0.55	-43.30
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)=C1	REAL250004995405	1	37	0.0	-46.50	310.33	-0.75	-47.25
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)=C1	REAL250004995406	1	37	0.0	-46.67	310.32	-0.75	-47.42
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C)=C1	REAL250004995407	0	38	0.0	-63.50	321.50	-0.03	-63.53
C=CCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004995408	0	39	0.0	-46.85	310.52	0.35	-46.50
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004995409	0	38	0.0	-41.61	302.84	-1.33	-42.94
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004995410	0	40	0.0	-42.00	314.47	0.97	-41.03
C=CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1CCCCC1	REAL250004995411	0	43	0.0	-42.48	336.63	1.77	-40.71
C=CCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004995412	0	35	0.0	-73.52	283.66	0.04	-73.48
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C(C)[NH3+])=N1	REAL250004995413	0	33	0.0	-73.15	303.44	-1.62	-74.77
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004995414	1	38	0.0	-51.10	294.68	0.32	-50.78
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004995416	0	41	0.0	-60.77	314.75	1.51	-59.26
C=CCS(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004995417	0	38	0.0	-43.68	321.57	2.61	-41.07
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004995418	0	38	0.0	-46.75	305.99	-0.07	-46.82
C=CCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004995419	0	35	0.0	-65.90	285.19	0.98	-64.92
C=CCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004995420	0	38	0.0	-76.72	311.55	0.71	-76.01
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004995422	0	36	0.0	-47.63	311.64	-0.61	-48.24
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004995423	0	28	0.0	-81.82	271.20	-0.87	-82.69
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL250004995424	0	36	0.0	-70.75	307.85	0.89	-69.86
C=CCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004995425	0	35	0.0	-63.46	296.96	0.57	-62.89
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004995426	0	40	0.0	-69.29	314.26	1.54	-67.75
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004995427	0	40	0.0	-71.50	314.43	1.57	-69.93
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004995428	0	30	0.0	-81.35	285.46	-2.40	-83.75
C=CCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004995429	0	32	0.0	-39.93	279.23	0.48	-39.45
C=CCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004995430	0	41	0.0	-44.76	316.56	2.08	-42.68
C=CCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004995431	0	38	0.0	-62.86	297.14	1.23	-61.63
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004995432	1	40	0.0	-44.92	306.98	1.06	-43.86
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]CC2)=NO1	REAL250004995433	0	37	0.0	-73.71	317.66	0.73	-72.98
C=CCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004995435	0	37	0.0	-41.29	286.57	-0.18	-41.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004995436	0	34	0.0	-82.84	295.80	0.17	-82.67
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCCCCC	REAL250004995437	1	45	0.0	-45.06	367.58	2.42	-42.64
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC=C	REAL250004995438	1	34	0.0	-38.38	306.50	-0.61	-38.99
C=CCS(=O)(=O)[N-]C(=O)CCCCC1CC[NH2+]CC1	REAL250004995440	0	43	0.0	-73.26	344.75	2.74	-70.52
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004995441	0	35	0.0	-91.23	302.98	1.19	-90.04
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004995442	0	38	0.0	-56.00	306.02	-0.31	-56.31
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004995443	0	35	0.0	-52.16	294.10	-0.98	-53.14
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004995444	1	34	0.0	-56.48	302.48	-0.20	-56.68
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C1=CC=CC=C1	REAL250004995445	0	40	0.0	-37.76	321.37	1.71	-36.05
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CCC[NH2+]2)N=N1	REAL250004995446	0	37	0.0	-66.05	320.18	-0.42	-66.47
C=CCS(=O)(=O)[N-]C(=O)CN1CCCCC([NH3+])C1=O	REAL250004995448	0	38	0.0	-64.95	315.40	-0.99	-65.94
C=CCS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004995449	0	37	0.0	-68.89	296.93	0.59	-68.30
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004995450	0	39	0.0	-41.30	296.06	0.03	-41.27
C=CCS(=O)(=O)[N-]C(=O)CCNC(=O)C([NH3+])C(C)C	REAL250004995451	0	40	0.0	-73.26	334.56	-2.00	-75.26
C=CCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004995452	0	35	0.0	-51.01	288.59	1.00	-50.01
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC[NH2+]C2)N=C1	REAL250004995453	0	38	0.0	-76.57	323.19	0.54	-76.03
C=CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004995454	0	38	0.0	-68.48	323.82	-1.68	-70.16
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004995455	0	37	0.0	-47.57	314.19	2.55	-45.02
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004995456	0	35	0.0	-66.86	302.94	-1.11	-67.97
C=CCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004995456	1	35	0.0	-86.17	304.12	-0.91	-87.08
C=CCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004995457	0	34	0.0	-75.62	308.28	-0.08	-75.70
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004995458	1	35	0.0	-49.20	290.97	0.20	-49.00
C=CCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004995459	0	33	0.0	-81.79	290.44	1.17	-80.62
C=CCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004995460	0	39	0.0	-47.56	302.90	0.03	-47.53
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004995461	0	38	0.0	-72.81	313.57	1.91	-70.90
C=CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004995462	0	31	0.0	-63.30	266.79	-0.24	-63.54
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004995463	0	36	0.0	-85.14	322.14	-2.00	-87.14
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004995465	0	37	0.0	-46.15	288.61	-0.12	-46.27
C=CCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004995468	0	33	0.0	-59.18	273.15	0.51	-58.67
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004995469	0	35	0.0	-37.51	294.75	1.33	-36.18
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004995474	0	36	0.0	-46.98	285.12	-0.83	-47.81
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004995475	0	35	0.0	-42.54	286.13	0.58	-41.96
C=CCS(=O)(=O)[N-]C(=O)C1=CN=NN1C1CC[NH2+]CC1	REAL250004995477	0	37	0.0	-72.91	314.33	-0.12	-73.03
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004995478	0	35	0.0	-47.85	294.85	-1.18	-49.03
C=CCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004995480	0	35	0.0	-71.78	296.49	1.11	-70.67
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL250004995481	0	38	0.0	-65.72	317.99	2.56	-63.16
C=CCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004995482	0	33	0.0	-56.81	276.93	-1.72	-58.53
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC[NH2+]CC2)OC=N1	REAL250004995483	0	37	0.0	-73.13	315.38	-1.87	-75.00
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004995484	0	35	0.0	-56.91	280.22	-1.51	-58.42
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004995486	0	31	0.0	-80.33	280.41	-1.20	-81.53
C=CCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004995487	0	36	0.0	-49.07	300.29	-2.41	-51.48
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004995488	0	34	0.0	-44.12	308.10	-4.16	-48.28
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C[NH3+])C=CC2=N1	REAL250004995489	0	34	0.0	-101.11	308.26	0.35	-100.76
C=CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004995490	0	31	0.0	-46.32	274.66	-1.77	-48.09
C=CCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004995491	0	35	0.0	-58.87	293.67	1.01	-57.86
C=CCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004995492	0	38	0.0	-40.63	289.14	-0.70	-41.33
C=CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004995493	0	28	0.0	-58.65	258.42	-1.54	-60.19
C=CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004995494	0	35	0.0	-57.49	283.48	0.70	-56.79
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C=CC	REAL250004995495	0	35	0.0	-61.20	299.18	1.01	-60.19
C=CCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004995496	0	37	0.0	-68.19	289.34	-0.09	-68.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC[NH2+]C	REAL250004995498	0	38	0.0	-58.10	328.36	2.67	-55.43
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004995499	0	34	0.0	-89.01	304.87	-1.33	-90.34
C=CCS(=O)(=O)[N-]C(=O)[C@@]1(C2=CC=CC=C2)C[C@H]([NH3+])C1	REAL250004995500	0	38	0.0	-64.58	317.80	1.92	-62.66
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004995502	0	36	0.0	-58.09	301.43	0.62	-57.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL250004995503	0	36	0.0	-78.88	305.91	1.98	-76.90
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004995504	0	41	0.0	-44.36	310.69	2.52	-41.84
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004995505	0	43	0.0	-53.72	323.32	1.80	-51.92
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL250004995506	1	36	0.0	-39.69	302.84	0.97	-38.72
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004995507	0	35	0.0	-83.29	302.30	-1.45	-84.74
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004995508	0	30	0.0	-85.94	287.35	-2.31	-88.25
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004995509	0	31	0.0	-86.76	279.58	0.06	-86.70
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004995511	1	35	0.0	-39.85	299.74	2.12	-37.73
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004995513	0	37	0.0	-42.80	315.54	1.59	-41.21
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004995514	0	34	0.0	-40.57	294.34	0.83	-39.74
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004995515	0	31	0.0	-76.76	279.59	0.05	-76.71
C=CCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004995521	0	35	0.0	-65.71	288.49	1.08	-64.63
C=CCS(=O)(=O)[N-]C(=O)C1(N2C=CC=N2)CC[NH2+]CC1	REAL250004995523	0	38	0.0	-63.24	314.16	0.75	-62.49
C=CCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004995524	0	35	0.0	-52.26	280.56	-1.47	-53.73
C=CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004995526	1	31	0.0	-47.77	283.32	-1.02	-48.79
C=CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004995528	1	31	0.0	-47.95	283.32	-1.02	-48.97
C=CCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004995529	0	37	0.0	-68.11	301.59	1.16	-66.95
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004995530	1	35	0.0	-42.69	293.87	2.67	-40.02
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC[NH2+]CC2)O1	REAL250004995531	0	37	0.0	-79.75	320.03	-1.38	-81.13
C=CCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004995533	0	37	0.0	-70.86	301.76	1.19	-69.67
C=CCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004995534	0	35	0.0	-70.08	295.89	0.10	-69.98
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC[NH2+]CC2)N=N1	REAL250004995535	0	37	0.0	-83.09	318.16	-0.94	-84.03
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN1C1CC[NH2+]CC1	REAL250004995536	0	39	0.0	-83.57	323.03	2.83	-80.74
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004995538	0	34	0.0	-59.50	295.60	0.47	-59.03
C=CCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004995540	0	37	0.0	-65.45	316.65	1.55	-63.90
C=CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004995542	0	31	0.0	-51.34	277.59	0.00	-51.34
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004995543	1	27	0.0	-80.47	265.84	-3.06	-83.53
C=CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004995548	0	37	0.0	-42.93	315.56	1.58	-41.35
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004995550	0	34	0.0	-43.33	300.91	-0.19	-43.52
C=CCC1(C(=O)[N-]S(=O)(=O)CC=C)CCC[NH2+]1	REAL250004995552	0	35	0.0	-44.85	291.50	1.53	-43.32
C=CCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004995554	0	40	0.0	-51.13	301.77	0.47	-50.66
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004995559	0	35	0.0	-59.97	293.79	2.36	-57.61
C=CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004995560	0	35	0.0	-42.28	298.53	-0.52	-42.80
C=CCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004995561	0	37	0.0	-61.55	312.37	-3.18	-64.73
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004995562	0	37	0.0	-42.78	315.54	1.59	-41.19
C=CCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004995564	0	37	0.0	-39.58	305.29	1.33	-38.25
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004995565	0	35	0.0	-79.02	299.73	2.10	-76.92
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004995566	0	35	0.0	-71.06	294.13	2.04	-69.02
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004995567	1	40	0.0	-44.48	318.87	0.90	-43.58
C=CCS(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004995570	0	36	0.0	-69.82	305.99	-0.70	-70.52
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004995572	0	31	0.0	-70.93	270.74	-0.17	-71.10
C=CCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004995573	0	35	0.0	-46.46	295.62	1.40	-45.06
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004995574	0	29	0.0	-69.15	269.92	-2.74	-71.89
C=CCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004995576	0	39	0.0	-39.24	308.95	1.43	-37.81
C=CCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004995577	1	34	0.0	-44.82	299.48	-0.53	-45.35
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004995580	0	30	0.0	-84.84	279.14	-3.55	-88.39
C=CCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004995581	0	35	0.0	-38.44	301.17	1.99	-36.45
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004995586	0	32	0.0	-81.65	282.67	1.33	-80.32
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004995587	0	32	0.0	-79.55	291.78	1.20	-78.35
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL250004995589	0	38	0.0	-59.82	313.98	2.48	-57.34
C=CCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004995591	0	38	0.0	-61.86	317.20	0.80	-61.06
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004995593	0	31	0.0	-43.32	271.09	0.09	-43.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004995594	0	30	0.0	-68.53	274.92	-1.78	-70.31
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004995596	0	33	0.0	-84.34	300.64	-2.79	-87.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004995597	0	34	0.0	-85.33	297.29	0.77	-84.56
C=CCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004995601	0	35	0.0	-61.11	277.96	0.57	-60.54
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004995602	0	40	0.0	-44.70	337.59	2.38	-42.32
C=CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004995603	0	40	0.0	-44.84	337.59	2.38	-42.46
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004995604	0	41	0.0	-80.51	326.52	1.03	-79.48
C=CCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004995605	0	37	0.0	-39.14	303.30	1.08	-38.06
C=CCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004995606	0	38	0.0	-58.70	307.18	1.83	-56.87
C=CCS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004995607	0	41	0.0	-66.03	314.52	1.73	-64.30
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004995608	1	37	0.0	-50.72	291.02	0.15	-50.57
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004995610	0	32	0.0	-43.89	288.12	0.61	-43.28
C=CCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004995611	0	37	0.0	-58.08	301.83	1.44	-56.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004995612	0	34	0.0	-89.23	301.10	0.84	-88.39
C=CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004995613	1	33	0.0	-54.49	294.05	-1.45	-55.94
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004995614	0	32	0.0	-81.79	291.79	1.18	-80.61
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL250004995616	0	36	0.0	-47.64	300.10	0.95	-46.69
C=CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004995617	0	37	0.0	-63.51	301.45	0.27	-63.24
C=CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004995619	0	33	0.0	-43.75	289.33	-1.37	-45.12
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004995621	0	38	0.0	-81.89	323.09	2.47	-79.42
C=CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004995623	0	30	0.0	-43.51	270.41	-3.33	-46.84
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCCC1	REAL250004995624	0	43	0.0	-40.84	323.83	1.48	-39.36
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004995625	0	37	0.0	-61.34	286.67	0.48	-60.86
C=CCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004995626	0	35	0.0	-77.40	301.15	-1.43	-78.83
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004995627	0	30	0.0	-75.97	274.61	-1.76	-77.73
C=CCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004995628	0	34	0.0	-70.14	301.79	-2.56	-72.70
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004995631	1	30	0.0	-77.55	283.28	-2.25	-79.80
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004995632	0	35	0.0	-54.97	288.29	-1.79	-56.76
C=CCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004995633	0	37	0.0	-57.98	301.82	1.44	-56.54
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004995634	1	37	0.0	-51.71	300.22	-0.09	-51.80
C=CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004995636	0	33	0.0	-74.16	285.97	-2.49	-76.65
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004995637	0	37	0.0	-58.48	289.46	-0.13	-58.61
C=CCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004995638	0	37	0.0	-72.06	299.31	0.79	-71.27
C=CCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004995639	0	37	0.0	-53.37	299.63	0.38	-52.99
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004995640	0	31	0.0	-55.23	274.88	-0.22	-55.45
C=CCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004995641	0	32	0.0	-74.70	279.95	0.31	-74.39
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1CCCCC1	REAL250004995642	0	43	0.0	-42.39	336.65	1.77	-40.62
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004995646	0	35	0.0	-60.05	286.98	0.59	-59.46
C=CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004995647	0	38	0.0	-66.87	302.46	-1.83	-68.70
C=CCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004995648	0	38	0.0	-81.60	316.57	-0.25	-81.85
C=CCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004995649	0	37	0.0	-61.54	302.30	0.81	-60.73
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004995651	1	38	0.0	-44.21	311.22	0.84	-43.37
C=CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004995652	0	35	0.0	-69.22	290.69	-2.39	-71.61
C=CCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004995653	0	37	0.0	-57.26	300.64	0.93	-56.33
C=CCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004995655	0	35	0.0	-52.35	293.60	-1.01	-53.36
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004995656	1	38	0.0	-48.54	290.58	-1.59	-50.13
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004995657	0	37	0.0	-38.73	295.95	1.12	-37.61
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004995658	0	38	0.0	-60.71	294.52	1.25	-59.46
C=CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004995659	0	37	0.0	-37.91	315.70	2.48	-35.43
C=CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]CC	REAL250004995660	0	40	0.0	-36.06	337.39	3.33	-32.73
C=CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004995661	1	40	0.0	-44.51	318.87	0.90	-43.61
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004995666	0	32	0.0	-65.86	278.93	-1.65	-67.51
C=CCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004995667	0	35	0.0	-81.39	284.23	-0.27	-81.66
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004995668	0	40	0.0	-42.35	320.03	1.18	-41.17
C=CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004995669	0	28	0.0	-45.64	264.56	-0.99	-46.63
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004995670	1	38	0.0	-38.80	311.02	-0.59	-39.39
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004995671	0	34	0.0	-44.29	300.75	0.90	-43.39
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004995672	0	35	0.0	-60.18	291.97	0.97	-59.21
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004995673	0	41	0.0	-52.44	329.41	2.47	-49.97
C=CCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004995674	0	35	0.0	-43.63	277.89	0.69	-42.94
C=CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004995677	0	35	0.0	-58.89	286.35	-0.47	-59.36
C=CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004995678	0	38	0.0	-38.64	310.35	1.78	-36.86
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004995679	0	35	0.0	-40.33	285.55	0.93	-39.40
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004995681	0	40	0.0	-40.46	311.54	1.09	-39.37
C=CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C2=CC=CC=C21	REAL250004995682	0	38	0.0	-78.88	310.51	2.16	-76.72
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004995683	0	37	0.0	-73.54	292.93	-0.14	-73.68
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004995684	0	35	0.0	-38.82	295.15	1.26	-37.56
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004995685	0	41	0.0	-46.13	323.09	2.44	-43.69
C=CCS(=O)(=O)[N-]C(=O)C1=CC([C@H](C)[NH3+])=CC=C1OC	REAL250004995687	0	38	0.0	-89.14	324.60	1.18	-87.96
C=CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CC[NH2+]CC1	REAL250004995688	0	43	0.0	-58.10	320.09	2.70	-55.40
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004995689	1	31	0.0	-51.32	274.07	-0.71	-52.03
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC=C)CC[NH2+]C1	REAL250004995690	0	39	0.0	-55.84	327.76	0.55	-55.29
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004995691	0	38	0.0	-60.78	305.18	1.29	-59.49
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004995692	0	41	0.0	-42.05	319.95	1.92	-40.13
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004995694	1	35	0.0	-46.79	291.08	-2.04	-48.83
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004995695	1	34	0.0	-62.93	298.77	-1.29	-64.22
C=CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004995696	0	32	0.0	-39.35	276.70	-0.71	-40.06
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=C(Cl)S1	REAL250004995697	0	28	0.0	-68.22	285.00	-0.44	-68.66
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004995698	0	31	0.0	-40.56	269.71	0.14	-40.42
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004995699	0	41	0.0	-76.14	320.01	1.78	-74.36
C=CCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)C[NH2+]C1	REAL250004995700	0	32	0.0	-59.19	276.31	-0.31	-59.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004995701	0	35	0.0	-85.27	299.74	2.10	-83.17
C=CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004995702	0	37	0.0	-60.32	297.25	0.72	-59.60
C=CCS(=O)(=O)[N-]C(=O)CC1(C=C)CC[NH2+]CC1	REAL250004995704	0	38	0.0	-66.10	296.35	0.95	-65.15
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004995705	0	38	0.0	-41.47	304.57	1.37	-40.10
C=CCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004995706	0	30	0.0	-45.82	282.08	0.27	-45.55
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004995707	0	38	0.0	-42.91	303.56	1.37	-41.54
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004995708	0	38	0.0	-39.12	306.35	1.67	-37.45
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004995709	0	38	0.0	-63.02	315.75	1.81	-61.21
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004995711	1	38	0.0	-46.45	300.26	0.76	-45.69
C=CCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004995712	0	30	0.0	-52.20	274.80	-2.06	-54.26
C=CCC1(C(=O)[N-]S(=O)(=O)CC=C)CCC[NH2+]CC1	REAL250004995714	0	41	0.0	-47.27	307.63	2.31	-44.96
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004995715	0	35	0.0	-41.01	290.65	0.90	-40.11
C=CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004995717	0	31	0.0	-52.80	267.44	-0.18	-52.98
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004995720	0	38	0.0	-54.58	297.89	1.19	-53.39
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004995721	1	31	0.0	-49.68	275.76	-0.90	-50.58
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2CC[NH2+]CC2)C=C1	REAL250004995723	0	38	0.0	-92.71	322.37	0.52	-92.19
C=CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004995724	0	36	0.0	-47.77	311.64	-0.61	-48.38
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004995725	0	36	0.0	-71.32	305.02	1.62	-69.70
C=CCS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004995726	0	41	0.0	-50.47	311.04	1.25	-49.22
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004995728	0	37	0.0	-80.16	300.54	0.17	-79.99
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004995730	0	35	0.0	-77.52	299.91	0.85	-76.67
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004995731	1	37	0.0	-49.56	276.82	0.17	-49.39
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004995732	0	40	0.0	-52.63	307.45	1.25	-51.38
C=CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004995734	0	34	0.0	-52.69	305.21	-0.74	-53.43
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004995735	0	35	0.0	-45.29	278.34	0.84	-44.45
C=CCS(=O)(=O)[N-]C(=O)CCCCCCCCC[NH3+]	REAL250004995737	0	45	0.0	-78.24	371.07	2.45	-75.79
C#CCC1(C(=O)[N-]S(=O)(=O)CC=C)CC[NH2+]CC1	REAL250004995738	0	36	0.0	-55.94	297.08	1.66	-54.28
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004995741	0	39	0.0	-43.53	311.68	-0.46	-43.99
C=CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2(C)C	REAL250004995742	0	39	0.0	-75.64	318.13	-1.43	-77.07
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004995745	1	37	0.0	-57.40	304.96	0.06	-57.34
C=CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004995746	0	36	0.0	-75.00	304.09	-1.88	-76.88
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004995748	1	30	0.0	-38.75	271.74	-2.11	-40.86
C=CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004995750	0	38	0.0	-58.92	311.17	1.71	-57.21
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C[NH3+])=C1	REAL250004995753	0	38	0.0	-76.07	329.88	2.00	-74.07
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C[NH3+])C=C1	REAL250004995754	0	38	0.0	-85.62	329.88	2.01	-83.61
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004995756	0	35	0.0	-61.45	299.80	0.15	-61.30
C=CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004995759	0	35	0.0	-43.60	278.10	0.42	-43.18
C=CCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004995760	0	35	0.0	-69.80	282.30	1.44	-68.36
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004995762	0	35	0.0	-62.80	286.41	0.62	-62.18
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004995763	0	37	0.0	-61.32	313.96	1.28	-60.04
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004995765	1	35	0.0	-50.40	285.21	-0.04	-50.44
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004995766	0	34	0.0	-77.16	301.97	0.64	-76.52
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004995767	0	38	0.0	-38.07	317.82	2.84	-35.23
C=CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004995769	0	38	0.0	-71.82	308.61	0.33	-71.49
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]CC1	REAL250004995770	0	41	0.0	-53.58	311.41	0.08	-53.50
C=CCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004995771	0	41	0.0	-55.20	318.05	2.47	-52.73
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004995772	1	39	0.0	-54.20	311.93	-1.63	-55.83
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004995773	0	39	0.0	-71.49	317.70	2.06	-69.43
C=CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004995774	0	31	0.0	-70.04	275.80	-0.49	-70.53
C=CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004995775	0	37	0.0	-57.77	299.73	0.69	-57.08
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004995776	0	37	0.0	-57.94	293.82	1.02	-56.92
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004995777	0	38	0.0	-40.60	306.68	1.63	-38.97
C=CCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004995778	0	35	0.0	-59.64	291.18	0.64	-59.00
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004995779	1	37	0.0	-45.72	306.76	0.17	-45.55
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004995780	1	38	0.0	-46.14	315.13	0.98	-45.16
C=CCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004995781	0	38	0.0	-46.99	292.81	0.19	-46.80
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004995784	0	38	0.0	-57.19	311.93	0.56	-56.63
C=CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004995785	0	34	0.0	-48.27	280.17	0.19	-48.08
C=CCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004995786	0	38	0.0	-82.76	302.23	0.11	-82.65
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004995787	0	35	0.0	-43.73	285.46	1.05	-42.68
C=CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004995788	0	36	0.0	-70.49	289.83	1.43	-69.06
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004995789	0	39	0.0	-59.14	312.64	-1.00	-60.14
C=CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004995790	0	39	0.0	-80.77	311.07	-1.21	-81.98
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004995792	1	37	0.0	-47.12	314.39	-1.47	-48.59
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004995793	1	34	0.0	-46.89	294.12	-2.23	-49.12
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004995794	1	38	0.0	-47.05	309.08	-1.26	-48.31
C=CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004995795	0	31	0.0	-57.58	276.12	-5.17	-62.75
C=CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004995796	0	41	0.0	-51.75	321.43	1.80	-49.95
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C[C@@H]2CCC[NH2+]2)N=N1	REAL250004995797	0	37	0.0	-66.79	321.10	-0.45	-67.24
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=C1OC	REAL250004995798	0	35	0.0	-86.96	306.91	0.45	-86.51
C=CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004995800	0	31	0.0	-43.14	273.57	0.07	-43.07
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004995801	0	38	0.0	-53.36	297.05	0.12	-53.24
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCC2[NH3+]	REAL250004995802	0	38	0.0	-88.73	316.84	1.83	-86.90
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004995803	0	35	0.0	-76.56	293.74	-2.28	-78.84
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004995804	0	38	0.0	-60.43	300.10	0.99	-59.44
C=CCS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004995806	0	41	0.0	-53.58	310.29	1.32	-52.26
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004995807	0	35	0.0	-71.18	301.73	-0.37	-71.55
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004995808	0	35	0.0	-78.57	310.89	0.43	-78.14
C=CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004995809	0	34	0.0	-62.56	283.45	0.48	-62.08
C=CCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004995810	0	37	0.0	-76.87	292.40	-0.13	-77.00
C=CCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004995811	0	35	0.0	-71.36	299.55	-1.81	-73.17
C=CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004995812	0	37	0.0	-74.15	298.92	0.01	-74.14
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C(C)(C)C)C1	REAL250004995813	0	43	0.0	-62.29	330.43	1.71	-60.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004995817	0	30	0.0	-82.66	275.52	-1.85	-84.51
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004995818	0	35	0.0	-55.15	294.03	2.00	-53.15
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004995819	0	37	0.0	-51.51	314.16	1.90	-49.61
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004995820	0	38	0.0	-57.88	288.33	0.57	-57.31
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004995821	0	41	0.0	-55.43	306.19	1.52	-53.91
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004995822	0	36	0.0	-37.54	296.89	-0.64	-38.18
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C2CC[NH2+]CC2)=N1	REAL250004995823	0	37	0.0	-82.91	320.19	-1.96	-84.87
C=CCS(=O)(=O)[N-]C(=O)C1=CN([C@@H]2C[NH2+]C[C@H]2C)N=N1	REAL250004995824	0	37	0.0	-81.82	320.53	-1.06	-82.88
C=CCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004995825	1	38	0.0	-45.77	292.46	0.71	-45.06
C=CCS(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004995826	0	39	0.0	-75.13	309.21	-1.32	-76.45
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004995827	1	35	0.0	-56.69	302.50	0.23	-56.46
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004995828	0	37	0.0	-53.76	298.11	0.28	-53.48
C=CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004995829	0	35	0.0	-59.76	284.67	1.11	-58.65
C=CCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004995831	0	35	0.0	-70.91	288.26	-1.12	-72.03
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004995832	0	35	0.0	-42.75	274.18	0.05	-42.70
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004995833	0	41	0.0	-79.59	326.19	1.05	-78.54
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004995834	0	38	0.0	-74.32	306.39	1.46	-72.86
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004995835	0	35	0.0	-59.55	296.95	-0.45	-60.00
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004995836	0	35	0.0	-42.73	289.14	1.74	-40.99
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004995840	1	38	0.0	-46.02	292.47	0.71	-45.31
C=CCS(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004995841	0	41	0.0	-60.26	308.55	0.81	-59.45
C=CCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004995842	1	32	0.0	-54.69	277.45	-0.33	-55.02
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004995844	0	34	0.0	-68.78	300.11	-0.95	-69.73
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=C1CC[NH2+]C2	REAL250004995845	0	35	0.0	-63.37	299.54	2.07	-61.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004995846	0	37	0.0	-89.00	312.66	1.10	-87.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH2+]C)C(C)=C1	REAL250004995847	0	40	0.0	-82.16	335.27	2.94	-79.22
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004995848	0	35	0.0	-63.46	294.01	-1.27	-64.73
C=CCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004995850	0	35	0.0	-72.00	295.06	-2.13	-74.13
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004995851	0	37	0.0	-49.03	313.04	1.94	-47.09
C=CCS(=O)(=O)[N-]C(=O)C1COC2(C1)CC[NH2+]CC2	REAL250004995852	0	39	0.0	-67.67	314.79	-0.08	-67.75
C=CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CCC1(F)F	REAL250004995853	0	37	0.0	-59.51	297.10	0.98	-58.53
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH2+]C)=C1	REAL250004995854	0	38	0.0	-73.04	332.63	2.31	-70.73
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004995855	0	35	0.0	-68.26	285.46	0.62	-67.64
C=CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004995857	0	38	0.0	-63.10	301.21	1.23	-61.87
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004995858	1	30	0.0	-50.72	278.22	-1.10	-51.82
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004995859	1	30	0.0	-79.69	282.88	-2.31	-82.00
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004995860	0	35	0.0	-56.47	292.53	0.60	-55.87
C=CCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004995861	0	37	0.0	-42.77	287.49	1.57	-41.20
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL250004995862	0	38	0.0	-56.08	319.72	2.42	-53.66
C=CCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004995863	0	35	0.0	-44.81	289.64	1.36	-43.45
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004995865	0	36	0.0	-83.92	307.89	0.88	-83.04
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004995867	0	37	0.0	-67.68	294.15	0.50	-67.18
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004995868	1	35	0.0	-46.29	288.51	0.48	-45.81
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004995869	1	32	0.0	-43.94	268.66	0.44	-43.50
C=CCS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004995871	0	41	0.0	-45.51	310.02	1.95	-43.56
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC[NH3+])S1	REAL250004995874	0	33	0.0	-82.77	304.79	-1.50	-84.27
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004995875	0	35	0.0	-63.99	284.37	0.64	-63.35
C=CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004995876	0	38	0.0	-58.41	298.13	1.45	-56.96
C=CCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004995877	0	30	0.0	-63.72	285.99	-2.15	-65.87
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004995878	1	27	0.0	-77.75	266.28	-2.83	-80.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004995879	0	31	0.0	-69.24	279.06	-1.87	-71.11
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004995880	0	40	0.0	-54.48	317.84	1.62	-52.86
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004995881	0	39	0.0	-53.05	305.93	0.58	-52.47
C=CCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004995883	0	38	0.0	-71.43	317.32	0.81	-70.62
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=C(C)C=C1	REAL250004995884	0	40	0.0	-71.72	337.23	1.89	-69.83
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004995886	0	38	0.0	-72.97	306.08	1.49	-71.48
C=CCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004995887	0	38	0.0	-72.80	313.56	1.88	-70.92
C=CCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004995888	0	30	0.0	-85.94	278.52	-1.85	-87.79
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004995889	0	33	0.0	-42.21	289.25	-0.97	-43.18
C=CCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004995890	0	35	0.0	-58.52	297.31	0.16	-58.36
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004995892	0	35	0.0	-59.74	287.77	-2.25	-61.99
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004995893	0	39	0.0	-84.26	318.28	-1.14	-85.40
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004995894	0	36	0.0	-61.44	313.72	0.22	-61.22
C=CCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004995895	0	35	0.0	-60.31	283.46	0.02	-60.29
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CC[NH3+])=N1	REAL250004995896	0	33	0.0	-85.02	304.39	-1.56	-86.58
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C[NH2+]CC)CC1	REAL250004995897	0	43	0.0	-73.98	343.96	2.89	-71.09
C=CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004995898	0	39	0.0	-65.08	319.05	0.78	-64.30
C=CCS(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004995899	0	39	0.0	-77.92	313.72	-1.95	-79.87
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)[NH3+])S1	REAL250004995900	0	33	0.0	-75.57	302.91	-1.58	-77.15
C=CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004995901	0	35	0.0	-55.92	287.21	0.64	-55.28
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004995902	0	37	0.0	-70.94	302.10	-1.93	-72.87
C=CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004995903	0	40	0.0	-63.28	306.41	1.25	-62.03
C=CCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004995904	0	35	0.0	-92.71	297.64	1.17	-91.54
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004995905	0	33	0.0	-53.51	273.26	-1.86	-55.37
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C(OC)=C1	REAL250004995908	0	35	0.0	-80.79	307.64	-0.60	-81.39
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004995909	0	35	0.0	-64.31	288.73	-0.24	-64.55
C=CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004995910	0	34	0.0	-61.56	285.06	0.51	-61.05
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004995911	0	35	0.0	-52.52	296.32	0.32	-52.20
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004995912	1	29	0.0	-70.05	265.53	-0.64	-70.69
C=CCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004995913	0	35	0.0	-67.63	290.93	0.03	-67.60
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004995914	0	39	0.0	-56.02	309.30	-0.25	-56.27
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004995915	0	35	0.0	-59.76	290.17	-0.34	-60.10
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CC([NH3+])C1)C2	REAL250004995917	0	42	0.0	-82.07	344.66	1.88	-80.19
C=CCS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004995918	0	31	0.0	-53.70	284.86	-0.92	-54.62
C=CCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004995919	0	35	0.0	-70.64	278.39	0.85	-69.79
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004995920	0	34	0.0	-53.31	289.55	0.16	-53.15
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=C(OC)N=C1	REAL250004995921	0	37	0.0	-44.04	321.45	-2.49	-46.53
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004995923	0	37	0.0	-62.17	298.30	0.63	-61.54
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004995924	0	31	0.0	-77.80	272.44	-1.08	-78.88
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004995925	0	31	0.0	-69.38	273.76	-1.04	-70.42
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004995926	0	36	0.0	-59.69	299.20	0.20	-59.49
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004995927	0	31	0.0	-37.58	276.57	0.12	-37.46
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004995928	0	34	0.0	-42.92	291.14	-2.10	-45.02
C=CCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004995929	0	35	0.0	-51.74	283.60	-0.16	-51.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL250004995931	0	35	0.0	-80.19	298.59	-0.49	-80.68
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004995932	1	35	0.0	-46.66	287.62	-1.85	-48.51
C=CCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004995933	0	39	0.0	-81.18	315.83	-2.41	-83.59
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](S(C)(=O)=O)C[NH2+]1	REAL250004995935	0	34	0.0	-55.68	304.17	-3.46	-59.14
C=CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004995936	0	36	0.0	-77.83	300.66	-1.94	-79.77
C=CCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004995937	0	35	0.0	-43.37	294.81	-1.06	-44.43
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004995938	0	35	0.0	-41.52	298.23	-0.89	-42.41
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004995939	1	35	0.0	-48.70	286.32	0.60	-48.10
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004995940	0	31	0.0	-81.21	284.14	-2.04	-83.25
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995941	0	35	0.0	-67.59	307.02	-0.65	-68.24
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995942	1	32	0.0	-47.95	284.69	-1.40	-49.35
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995943	1	35	0.0	-46.37	303.53	-0.66	-47.03
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995945	0	32	0.0	-45.13	285.71	-0.11	-45.24
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995947	0	35	0.0	-57.14	307.26	0.44	-56.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995948	0	35	0.0	-45.93	302.68	-0.58	-46.51
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995949	1	32	0.0	-48.00	284.68	-1.40	-49.40
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995950	0	35	0.0	-43.89	302.59	0.40	-43.49
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995951	1	32	0.0	-47.98	284.71	-1.40	-49.38
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995952	0	35	0.0	-43.60	307.39	0.74	-42.86
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995953	0	35	0.0	-43.90	302.59	0.40	-43.50
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995954	0	35	0.0	-62.92	302.91	-0.76	-63.68
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995955	0	35	0.0	-45.15	302.69	-0.58	-45.73
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995956	0	35	0.0	-45.92	302.69	-0.58	-46.50
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995957	1	35	0.0	-46.80	303.53	-0.66	-47.46
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995958	0	35	0.0	-43.98	302.59	0.40	-43.58
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995962	0	33	0.0	-64.30	295.88	-0.69	-64.99
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004995963	0	40	0.0	-46.39	324.99	1.10	-45.29
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004995964	0	39	0.0	-41.21	317.31	-0.58	-41.79
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004995965	0	41	0.0	-41.64	328.94	1.72	-39.92
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004995966	0	36	0.0	-72.51	298.13	0.79	-71.72
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004995967	0	35	0.0	-37.45	294.09	1.48	-35.97
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004995968	0	33	0.0	-71.20	288.47	0.20	-71.00
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004995969	1	39	0.0	-49.82	309.15	1.07	-48.75
C#CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004995970	0	35	0.0	-47.49	291.06	1.33	-46.16
C#CCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004995972	0	33	0.0	-47.24	282.25	0.99	-46.25
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004995973	0	42	0.0	-60.00	329.22	2.26	-57.74
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004995975	0	39	0.0	-46.35	320.46	0.68	-45.67
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004995976	0	33	0.0	-46.10	282.72	0.79	-45.31
C#CCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004995977	0	36	0.0	-65.03	299.66	1.73	-63.30
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004995978	0	39	0.0	-74.44	326.02	1.46	-72.98
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC	REAL250004995980	0	37	0.0	-41.52	313.65	0.88	-40.64
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004995981	0	37	0.0	-47.39	326.11	0.14	-47.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004995982	0	29	0.0	-80.59	285.67	-0.12	-80.71
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC	REAL250004995983	0	37	0.0	-41.54	313.65	0.88	-40.66
C#CCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004995984	0	36	0.0	-62.65	311.44	1.32	-61.33
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004995985	0	35	0.0	-58.86	300.47	1.49	-57.37
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004995986	0	41	0.0	-68.34	328.73	2.29	-66.05
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004995987	0	41	0.0	-70.57	328.90	2.32	-68.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004995988	0	31	0.0	-80.06	299.93	-1.65	-81.71
C#CCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004995989	0	33	0.0	-39.72	293.76	1.23	-38.49
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004995990	0	42	0.0	-44.03	331.03	2.83	-41.20
C#CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004995991	0	39	0.0	-61.96	311.61	1.98	-59.98
C#CCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004995992	0	33	0.0	-71.82	282.35	1.34	-70.48
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004995993	1	41	0.0	-44.53	321.45	1.81	-42.72
C#CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004995995	0	37	0.0	-49.35	300.40	-0.12	-49.47
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004995996	0	38	0.0	-40.70	301.04	0.57	-40.13
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004995997	0	35	0.0	-81.49	310.27	0.92	-80.57
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004995998	0	35	0.0	-59.15	294.34	0.63	-58.52
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(=O)OCC=C	REAL250004995999	1	35	0.0	-38.05	320.97	0.14	-37.91
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004996001	0	36	0.0	-90.02	317.45	1.94	-88.08
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004996002	0	39	0.0	-55.51	320.49	0.44	-55.07
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004996003	0	36	0.0	-51.60	308.57	-0.23	-51.83
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004996004	1	35	0.0	-55.63	316.82	0.58	-55.05
C#CCCS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004996006	0	38	0.0	-68.38	311.40	1.34	-67.04
C#CCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004996007	0	37	0.0	-43.89	300.55	0.06	-43.83
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004996008	0	40	0.0	-40.98	310.53	0.78	-40.20
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004996009	1	32	0.0	-50.65	295.44	-0.22	-50.87
C#CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004996010	0	35	0.0	-66.75	293.04	0.11	-66.64
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004996011	0	36	0.0	-50.34	303.06	1.75	-48.59
C#CCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004996012	0	35	0.0	-44.94	291.73	1.80	-43.14
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004996013	0	38	0.0	-47.06	328.66	3.30	-43.76
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004996014	0	29	0.0	-76.22	277.30	-1.11	-77.33
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004996015	0	36	0.0	-65.80	317.41	-0.36	-66.16
C#CCCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004996015	1	36	0.0	-85.10	318.59	-0.16	-85.26
C#CCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004996017	0	35	0.0	-74.74	322.75	0.67	-74.07
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004996018	0	33	0.0	-82.16	293.46	0.27	-81.89
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004996019	1	36	0.0	-51.78	303.82	0.80	-50.98
C#CCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004996020	0	34	0.0	-80.17	304.93	1.92	-78.25
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004996021	0	40	0.0	-47.93	319.85	0.67	-47.26
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004996022	0	35	0.0	-55.59	297.35	1.17	-54.42
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004996023	0	39	0.0	-71.61	328.08	2.66	-68.95
C#CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004996024	0	32	0.0	-62.20	281.26	0.51	-61.69
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004996025	0	37	0.0	-84.26	336.61	-1.25	-85.51
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004996026	0	33	0.0	-50.30	284.98	-2.29	-52.59
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004996028	0	35	0.0	-67.02	296.76	0.15	-66.87
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004996029	0	35	0.0	-45.69	285.86	0.13	-45.56
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004996030	0	35	0.0	-56.62	290.22	-0.07	-56.69
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004996031	0	38	0.0	-45.59	303.05	0.66	-44.93
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004996032	0	35	0.0	-68.08	297.60	0.21	-67.87
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004996033	0	35	0.0	-62.36	297.12	1.21	-61.15
C#CCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004996035	0	34	0.0	-58.35	287.62	1.26	-57.09
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004996036	0	36	0.0	-36.93	309.22	2.08	-34.85
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004996041	0	37	0.0	-46.61	299.59	-0.08	-46.69
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004996042	0	36	0.0	-41.89	300.60	1.33	-40.56
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004996044	0	36	0.0	-46.74	309.32	-0.43	-47.17
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004996045	0	33	0.0	-62.54	284.00	-0.89	-63.43
C#CCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004996047	0	36	0.0	-70.67	310.96	1.86	-68.81
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004996048	0	34	0.0	-55.91	291.39	-0.96	-56.87
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004996049	0	36	0.0	-55.84	294.69	-0.76	-56.60
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004996051	0	32	0.0	-79.14	294.88	-0.45	-79.59
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004996052	0	37	0.0	-48.71	314.76	-1.66	-50.37
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004996053	0	32	0.0	-45.82	289.13	-1.02	-46.84
C#CCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004996054	0	35	0.0	-52.43	310.14	1.99	-50.44
C#CCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004996055	0	36	0.0	-57.93	308.14	1.76	-56.17
C#CCCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004996056	0	39	0.0	-40.47	303.61	0.05	-40.42
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004996057	1	28	0.0	-55.87	267.90	-4.66	-60.53
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004996058	0	29	0.0	-58.14	272.92	-0.79	-58.93
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004996059	0	36	0.0	-56.59	297.84	1.45	-55.14
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C=CC	REAL250004996060	0	36	0.0	-53.02	311.88	1.72	-51.30
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004996061	0	38	0.0	-67.26	303.81	0.66	-66.60
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004996063	0	35	0.0	-52.86	297.62	1.05	-51.81
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004996064	0	35	0.0	-87.92	319.34	-0.58	-88.50
C#CCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004996066	0	33	0.0	-34.91	273.22	1.73	-33.18
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004996067	0	42	0.0	-43.66	325.16	3.27	-40.39
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004996068	0	36	0.0	-82.24	316.77	-0.70	-82.94
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004996069	0	33	0.0	-57.94	276.63	0.56	-57.38
C#CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004996070	0	33	0.0	-46.55	283.00	1.29	-45.26
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004996071	0	31	0.0	-84.61	301.82	-1.56	-86.17
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004996074	0	32	0.0	-85.41	294.05	0.81	-84.60
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004996077	1	36	0.0	-39.32	314.22	2.87	-36.45
C#CCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004996078	0	37	0.0	-41.51	308.79	1.81	-39.70
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004996080	0	38	0.0	-42.42	330.01	2.34	-40.08
C#CCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004996081	0	37	0.0	-74.67	321.04	0.86	-73.81
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004996082	0	35	0.0	-40.35	308.81	1.58	-38.77
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004996083	0	32	0.0	-75.69	294.06	0.80	-74.89
C#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004996088	0	35	0.0	-62.60	293.79	1.20	-61.40
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004996090	0	36	0.0	-62.99	304.32	1.77	-61.22
C#CCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004996091	0	34	0.0	-62.16	289.54	-1.64	-63.80
C#CCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004996092	0	35	0.0	-58.91	290.23	-0.04	-58.95
C#CCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004996094	0	36	0.0	-51.57	295.02	-0.72	-52.29
C#CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004996095	1	32	0.0	-47.27	297.80	-0.27	-47.54
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004996097	1	32	0.0	-47.27	297.80	-0.27	-47.54
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004996098	0	38	0.0	-67.19	316.06	1.91	-65.28
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004996099	1	36	0.0	-42.18	308.34	3.42	-38.76
C#CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004996101	0	38	0.0	-69.85	316.23	1.94	-67.91
C#CCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004996102	0	36	0.0	-69.01	310.36	0.85	-68.16
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004996104	0	35	0.0	-49.60	293.73	1.18	-48.42
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004996105	0	35	0.0	-58.53	310.08	1.22	-57.31
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004996106	0	35	0.0	-53.24	289.85	0.86	-52.38
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004996107	0	35	0.0	-43.26	289.83	1.11	-42.15
C#CCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004996108	0	35	0.0	-49.44	291.26	1.50	-47.94
C#CCCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004996110	0	38	0.0	-64.67	331.13	2.30	-62.37
C#CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004996112	0	32	0.0	-50.88	292.06	0.75	-50.13
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004996113	0	35	0.0	-76.02	296.74	0.16	-75.86
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004996114	0	35	0.0	-58.87	290.20	-0.04	-58.91
C#CCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004996116	0	33	0.0	-39.67	285.16	-0.92	-40.59
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004996118	1	28	0.0	-79.17	280.30	-2.31	-81.48
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004996123	0	38	0.0	-42.43	330.03	2.33	-40.10
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004996125	0	35	0.0	-43.10	315.38	0.56	-42.54
C#CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC[NH2+]1	REAL250004996127	0	36	0.0	-43.62	305.97	2.28	-41.34
C#CCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004996128	0	41	0.0	-50.38	316.24	1.22	-49.16
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004996130	0	35	0.0	-38.21	288.04	1.18	-37.03
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004996133	0	29	0.0	-78.64	276.99	-1.10	-79.74
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004996134	0	36	0.0	-59.34	308.26	3.11	-56.23
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004996135	0	33	0.0	-43.96	281.18	0.80	-43.16
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004996136	0	34	0.0	-60.00	289.11	-1.94	-61.94
C#CCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004996137	0	36	0.0	-41.66	313.00	0.23	-41.43
C#CCCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004996138	0	38	0.0	-60.87	326.84	-2.43	-63.30
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004996139	0	38	0.0	-42.43	330.01	2.34	-40.09
C#CCCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004996141	0	38	0.0	-37.78	319.24	2.12	-35.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004996142	0	36	0.0	-77.86	314.20	2.85	-75.01
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004996143	0	36	0.0	-70.03	308.60	2.79	-67.24
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004996144	1	41	0.0	-43.94	333.34	1.65	-42.29
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004996147	0	33	0.0	-58.49	288.08	0.87	-57.62
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004996149	0	37	0.0	-68.91	320.46	0.05	-68.86
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004996150	0	33	0.0	-57.77	290.10	1.07	-56.70
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004996152	0	32	0.0	-69.89	285.21	0.58	-69.31
C#CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004996153	0	36	0.0	-45.45	310.09	2.15	-43.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004996154	0	30	0.0	-68.28	284.39	-1.99	-70.27
C#CCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004996158	0	40	0.0	-38.77	323.42	2.17	-36.60
C#CCCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004996159	1	35	0.0	-44.34	313.95	0.22	-44.12
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004996160	0	36	0.0	-53.98	309.88	-0.51	-54.49
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004996161	1	37	0.0	-43.56	309.94	0.42	-43.14
C#CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004996164	0	33	0.0	-68.25	288.08	-0.23	-68.48
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004996165	0	35	0.0	-56.14	292.49	1.07	-55.07
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004996166	0	31	0.0	-83.96	293.61	-2.80	-86.76
C#CCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004996168	0	36	0.0	-37.95	315.65	2.74	-35.21
C#CCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004996170	0	33	0.0	-44.69	282.21	-1.04	-45.73
C#CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004996172	0	35	0.0	-64.68	299.99	1.28	-63.40
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004996173	0	33	0.0	-80.30	297.14	2.08	-78.22
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004996175	0	33	0.0	-78.30	306.25	1.95	-76.35
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC=C	REAL250004996176	1	35	0.0	-44.78	308.87	0.61	-44.17
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004996177	0	37	0.0	-39.82	300.71	0.33	-39.49
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004996178	0	35	0.0	-53.29	289.77	0.96	-52.33
C#CCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004996180	0	39	0.0	-60.87	331.67	1.55	-59.32
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004996182	0	35	0.0	-47.32	288.89	1.27	-46.05
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004996184	0	32	0.0	-43.00	285.56	0.84	-42.16
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004996185	0	35	0.0	-68.56	287.45	0.96	-67.60
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004996186	0	35	0.0	-40.21	297.44	1.30	-38.91
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004996187	0	35	0.0	-54.02	287.15	1.04	-52.98
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004996188	0	31	0.0	-67.54	289.39	-1.03	-68.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004996190	0	34	0.0	-83.49	315.11	-2.04	-85.53
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004996191	0	35	0.0	-84.03	311.74	1.53	-82.50
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004996195	1	37	0.0	-44.30	313.62	0.56	-43.74
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004996196	0	35	0.0	-55.01	292.83	0.00	-55.01
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004996197	0	36	0.0	-60.21	292.43	1.32	-58.89
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004996198	0	37	0.0	-39.78	300.71	0.33	-39.45
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004996199	0	42	0.0	-79.53	340.98	1.78	-77.75
C#CCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004996200	0	38	0.0	-38.59	317.77	1.83	-36.76
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004996201	0	39	0.0	-57.87	321.65	2.58	-55.29
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004996202	0	42	0.0	-65.13	329.00	2.48	-62.65
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004996203	1	35	0.0	-50.86	296.82	0.24	-50.62
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004996204	1	38	0.0	-49.57	305.50	0.90	-48.67
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004996206	1	33	0.0	-44.87	287.78	-2.10	-46.97
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004996207	0	33	0.0	-43.31	302.59	1.36	-41.95
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004996208	0	37	0.0	-41.06	305.32	0.48	-40.58
C#CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004996209	0	38	0.0	-57.18	316.29	2.19	-54.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004996210	0	35	0.0	-87.89	315.57	1.59	-86.30
C#CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004996211	1	34	0.0	-54.06	308.52	-0.70	-54.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004996212	0	33	0.0	-80.42	306.26	1.93	-78.49
C#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004996214	0	38	0.0	-62.71	315.92	1.02	-61.69
C#CCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004996216	1	31	0.0	-42.91	264.27	-0.88	-43.79
C#CCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004996217	0	33	0.0	-57.83	284.89	1.25	-56.58
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004996218	0	34	0.0	-43.24	303.80	-0.62	-43.86
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004996219	1	35	0.0	-51.63	291.13	0.17	-51.46
C#CCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004996221	0	35	0.0	-53.57	290.87	0.64	-52.93
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004996223	0	31	0.0	-43.07	284.88	-2.58	-45.65
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004996224	0	38	0.0	-60.18	301.14	1.23	-58.95
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004996225	0	36	0.0	-76.64	315.61	-0.68	-77.32
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004996226	0	31	0.0	-74.98	289.08	-1.01	-75.99
C#CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004996227	0	35	0.0	-69.06	316.26	-1.81	-70.87
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004996229	1	31	0.0	-76.32	297.76	-1.50	-77.82
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004996230	0	36	0.0	-53.47	302.76	-1.04	-54.51
C#CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004996231	0	38	0.0	-57.15	316.29	2.19	-54.96
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004996232	1	38	0.0	-50.76	314.69	0.66	-50.10
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004996234	0	34	0.0	-73.15	300.45	-1.74	-74.89
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004996235	1	33	0.0	-54.40	292.19	-2.00	-56.40
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004996236	0	38	0.0	-57.92	303.93	0.62	-57.30
C#CCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004996237	0	38	0.0	-71.06	313.78	1.54	-69.52
C#CCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004996238	0	38	0.0	-52.84	314.10	1.12	-51.72
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004996239	0	32	0.0	-62.01	288.86	0.55	-61.46
C#CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004996240	0	33	0.0	-74.05	288.84	-1.13	-75.18
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004996241	0	33	0.0	-73.97	294.42	1.06	-72.91
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004996245	0	36	0.0	-59.23	301.45	1.34	-57.89
C#CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004996246	0	35	0.0	-58.46	300.58	1.42	-57.04
C#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004996247	0	39	0.0	-65.89	316.93	-1.08	-66.97
C#CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004996248	0	39	0.0	-80.52	331.04	0.50	-80.02
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004996251	1	39	0.0	-43.65	325.69	1.59	-42.06
C#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004996252	0	36	0.0	-68.20	305.15	-1.64	-69.84
C#CCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004996253	0	38	0.0	-56.37	315.11	1.68	-54.69
C#CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004996255	0	36	0.0	-51.28	308.07	-0.26	-51.54
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004996256	1	39	0.0	-47.62	305.05	-0.84	-48.46
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004996257	1	33	0.0	-49.63	286.08	-3.80	-53.43
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004996258	0	38	0.0	-38.17	310.43	1.87	-36.30
C#CCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004996259	0	31	0.0	-45.27	274.55	-1.66	-46.93
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004996260	0	39	0.0	-59.93	309.00	2.00	-57.93
C#CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004996261	0	38	0.0	-37.37	330.17	3.23	-34.14
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004996262	1	41	0.0	-43.95	333.34	1.65	-42.30
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004996267	0	33	0.0	-65.24	293.40	-0.90	-66.14
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004996268	0	36	0.0	-80.12	298.70	0.48	-79.64
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004996269	0	41	0.0	-42.08	334.50	1.93	-40.15
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004996270	0	29	0.0	-45.37	279.03	-0.24	-45.61
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004996271	1	39	0.0	-38.24	325.49	0.16	-38.08
C#CCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004996272	0	33	0.0	-68.09	293.60	0.13	-67.96
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004996273	0	35	0.0	-44.02	315.22	1.65	-42.37
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004996274	0	36	0.0	-59.35	306.45	1.72	-57.63
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004996275	0	42	0.0	-54.70	343.72	3.23	-51.47
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004996276	0	36	0.0	-42.62	292.36	1.43	-41.19
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004996279	0	36	0.0	-57.80	300.82	0.27	-57.53
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004996280	0	29	0.0	-51.76	273.39	-1.21	-52.97
C#CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004996281	0	39	0.0	-38.15	324.83	2.53	-35.62
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004996282	0	36	0.0	-39.35	300.30	1.73	-37.62
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004996284	0	41	0.0	-40.19	326.01	1.84	-38.35
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004996285	0	35	0.0	-60.17	296.85	1.09	-59.08
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004996286	0	38	0.0	-72.33	307.40	0.61	-71.72
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004996287	0	36	0.0	-38.09	309.44	2.03	-36.06
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004996288	0	42	0.0	-45.02	337.56	3.19	-41.83
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004996290	1	32	0.0	-50.69	288.54	0.04	-50.65
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004996291	1	33	0.0	-47.73	291.72	-2.03	-49.76
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004996292	0	39	0.0	-60.08	319.65	2.04	-58.04
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004996293	0	42	0.0	-41.56	334.43	2.67	-38.89
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004996295	1	36	0.0	-46.27	305.58	-1.29	-47.56
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004996296	1	35	0.0	-62.01	313.21	-0.55	-62.56
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004996297	0	35	0.0	-42.05	286.29	1.23	-40.82
C#CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004996298	0	33	0.0	-39.09	291.17	0.04	-39.05
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004996299	0	35	0.0	-60.18	296.85	1.09	-59.09
C#CCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004996300	0	29	0.0	-73.42	279.58	-0.92	-74.34
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004996301	0	32	0.0	-39.83	283.60	0.81	-39.02
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004996302	0	42	0.0	-75.06	334.48	2.53	-72.53
C#CCCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)C[NH2+]C1	REAL250004996303	0	33	0.0	-58.59	290.78	0.44	-58.15
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004996304	0	36	0.0	-83.93	314.21	2.85	-81.08
C#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004996305	0	38	0.0	-59.48	311.72	1.47	-58.01
C#CCCS(=O)(=O)[N-]C(=O)CC1(C=C)CC[NH2+]CC1	REAL250004996306	0	39	0.0	-65.47	310.82	1.69	-63.78
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004996307	0	39	0.0	-40.93	319.04	2.12	-38.81
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004996308	0	35	0.0	-41.91	290.95	1.31	-40.60
C#CCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004996309	0	31	0.0	-45.42	296.55	1.02	-44.40
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004996310	0	39	0.0	-42.35	318.03	2.12	-40.23
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004996311	0	39	0.0	-38.61	320.81	2.42	-36.19
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004996312	0	29	0.0	-49.21	271.77	-1.27	-50.48
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004996313	0	39	0.0	-63.01	330.98	2.59	-60.42
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004996315	1	39	0.0	-45.07	310.84	1.67	-43.40
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004996316	0	35	0.0	-39.10	297.43	1.28	-37.82
C#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004996317	0	31	0.0	-51.37	289.26	-1.32	-52.69
C#CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC[NH2+]CC1	REAL250004996318	0	42	0.0	-46.84	322.09	3.06	-43.78
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004996319	0	36	0.0	-40.40	305.12	1.65	-38.75
C#CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004996321	0	32	0.0	-52.27	281.91	0.57	-51.70
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004996323	0	35	0.0	-44.31	289.90	1.05	-43.26
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004996324	0	39	0.0	-53.06	312.36	1.94	-51.12
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004996325	1	32	0.0	-48.60	290.23	-0.15	-48.75
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004996326	0	37	0.0	-47.40	326.11	0.14	-47.26
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004996327	0	33	0.0	-42.53	286.02	1.34	-41.19
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004996328	0	37	0.0	-72.35	318.15	2.43	-69.92
C#CCCS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004996329	0	42	0.0	-49.61	325.52	1.99	-47.62
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004996330	0	38	0.0	-80.14	315.01	0.92	-79.22
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004996331	0	36	0.0	-76.33	314.38	1.60	-74.73
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004996332	1	38	0.0	-48.67	291.29	0.92	-47.75
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004996333	0	41	0.0	-52.02	321.92	2.00	-50.02
C#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004996334	0	35	0.0	-51.48	319.00	0.01	-51.47
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004996335	0	36	0.0	-44.73	292.80	1.59	-43.14
C#CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004996337	0	33	0.0	-67.16	293.43	0.10	-67.06
C#CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1C[C@H]([NH3+])C1	REAL250004996339	0	35	0.0	-71.51	304.39	0.48	-71.03
C#CCCS(=O)(=O)[N-]C(=O)C1(CC#C)CC[NH2+]CC1	REAL250004996340	0	37	0.0	-55.12	311.55	2.41	-52.71
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004996345	0	37	0.0	-73.79	318.56	-1.13	-74.92
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004996347	1	31	0.0	-38.44	286.21	-1.36	-39.80
C#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004996348	0	39	0.0	-58.07	325.64	2.46	-55.61
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004996351	0	36	0.0	-59.88	314.27	0.90	-58.98
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004996352	0	35	0.0	-37.10	297.10	1.46	-35.64
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004996353	0	36	0.0	-42.66	293.02	1.14	-41.52
C#CCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004996354	0	36	0.0	-68.18	296.77	2.19	-65.99
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004996356	0	36	0.0	-61.68	300.88	1.37	-60.31
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004996357	0	38	0.0	-60.32	328.43	2.03	-58.29
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004996358	1	36	0.0	-49.24	299.68	0.71	-48.53
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004996359	0	35	0.0	-76.24	316.44	1.39	-74.85
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004996360	0	35	0.0	-67.02	296.76	0.15	-66.87
C#CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004996362	0	39	0.0	-70.91	323.08	1.08	-69.83
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004996363	0	35	0.0	-64.47	296.58	0.96	-63.51
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004996364	0	42	0.0	-54.57	332.52	3.22	-51.35
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004996365	0	35	0.0	-40.24	298.53	1.01	-39.23
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004996366	0	35	0.0	-40.23	298.53	1.02	-39.21
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004996367	0	33	0.0	-48.46	286.28	-1.72	-50.18
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004996368	0	40	0.0	-69.56	332.17	2.81	-66.75
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004996369	0	32	0.0	-69.20	290.27	0.26	-68.94
C#CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004996370	0	38	0.0	-56.76	314.20	1.44	-55.32
C#CCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004996371	0	37	0.0	-55.21	306.24	0.85	-54.36
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004996372	0	38	0.0	-57.11	308.29	1.77	-55.34
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004996373	0	39	0.0	-39.99	321.15	2.38	-37.61
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004996374	1	35	0.0	-45.39	296.03	0.57	-44.82
C#CCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004996375	0	36	0.0	-58.96	305.65	1.39	-57.57
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004996376	1	38	0.0	-45.17	321.23	0.92	-44.25
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004996377	1	39	0.0	-47.67	323.66	1.78	-45.89
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004996378	0	39	0.0	-46.20	307.28	0.94	-45.26
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004996381	0	39	0.0	-56.03	326.40	1.31	-54.72
C#CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004996382	0	35	0.0	-47.71	294.64	0.94	-46.77
C#CCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004996383	0	39	0.0	-81.51	316.71	0.86	-80.65
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004996385	0	36	0.0	-43.16	299.93	1.80	-41.36
C#CCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004996386	0	35	0.0	-65.50	297.03	0.01	-65.49
C#CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004996387	0	37	0.0	-69.25	304.30	2.18	-67.07
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004996389	1	38	0.0	-46.26	328.86	-0.72	-46.98
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004996390	1	35	0.0	-46.46	308.59	-1.48	-47.94
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004996391	0	35	0.0	-41.09	298.41	0.96	-40.13
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004996392	1	39	0.0	-46.93	324.47	-0.73	-47.66
C#CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004996393	0	32	0.0	-57.04	290.59	-4.42	-61.46
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004996394	0	33	0.0	-65.69	290.39	-2.06	-67.75
C#CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004996395	0	42	0.0	-51.14	335.90	2.55	-48.59
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004996396	0	35	0.0	-64.96	293.79	1.18	-63.78
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004996397	1	37	0.0	-41.62	302.86	0.47	-41.15
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=C1OC	REAL250004996398	0	36	0.0	-85.63	321.38	1.20	-84.43
C#CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004996400	0	32	0.0	-42.66	288.03	0.82	-41.84
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004996401	0	39	0.0	-52.86	311.52	0.87	-51.99
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004996402	0	35	0.0	-67.04	296.74	0.15	-66.89
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004996403	0	36	0.0	-75.95	307.37	-1.57	-77.52
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004996404	0	39	0.0	-59.61	314.57	1.74	-57.87
C#CCCS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004996406	0	42	0.0	-52.49	324.76	2.07	-50.42
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004996407	0	36	0.0	-70.38	316.20	0.38	-70.00
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004996408	0	36	0.0	-77.54	325.36	1.18	-76.36
C#CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004996409	0	35	0.0	-61.55	297.92	1.23	-60.32
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004996410	0	38	0.0	-75.94	306.87	0.62	-75.32
C#CCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004996411	0	36	0.0	-70.43	314.02	-1.06	-71.49
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004996415	0	31	0.0	-81.64	289.99	-1.10	-82.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004996416	0	36	0.0	-54.43	308.50	2.75	-51.68
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004996417	0	38	0.0	-50.51	328.63	2.65	-47.86
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004996418	0	39	0.0	-56.79	302.86	1.32	-55.47
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004996419	0	42	0.0	-53.70	320.66	2.27	-51.43
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004996420	0	37	0.0	-37.01	311.37	0.11	-36.90
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004996421	1	28	0.0	-81.64	271.49	-1.86	-83.50
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004996422	1	39	0.0	-44.84	307.08	1.41	-43.43
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004996423	0	38	0.0	-52.76	312.58	1.03	-51.73
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004996424	0	36	0.0	-58.52	299.15	1.86	-56.66
C#CCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004996426	0	36	0.0	-69.88	302.73	-0.37	-70.25
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004996427	0	36	0.0	-42.02	288.46	0.78	-41.24
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004996428	0	42	0.0	-78.68	340.67	1.80	-76.88
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004996429	0	39	0.0	-73.28	320.86	2.21	-71.07
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004996430	0	36	0.0	-59.02	311.42	0.30	-58.72
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004996431	0	36	0.0	-42.19	303.61	2.49	-39.70
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004996434	1	39	0.0	-51.27	295.77	0.85	-50.42
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004996435	0	42	0.0	-58.70	323.02	1.56	-57.14
C#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004996436	1	33	0.0	-54.23	291.94	0.41	-53.82
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004996438	0	35	0.0	-68.39	318.57	-0.47	-68.86
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004996439	0	38	0.0	-87.74	328.00	1.82	-85.92
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004996440	0	36	0.0	-62.43	308.48	-0.52	-62.95
C#CCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004996441	0	36	0.0	-71.13	309.53	-1.38	-72.51
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004996442	0	38	0.0	-48.02	327.51	2.69	-45.33
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004996443	0	37	0.0	-41.40	309.30	0.61	-40.79
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004996444	0	33	0.0	-47.35	282.48	-0.29	-47.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004996445	0	29	0.0	-67.87	275.73	-2.97	-70.84
C#CCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004996445	1	29	0.0	-84.08	275.63	-2.97	-87.05
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004996446	0	35	0.0	-37.43	294.09	1.48	-35.95
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004996447	0	36	0.0	-67.35	299.93	1.37	-65.98
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004996448	0	35	0.0	-37.38	294.07	1.48	-35.90
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004996449	0	33	0.0	-46.63	289.67	0.71	-45.92
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004996451	0	37	0.0	-42.79	309.18	0.45	-42.34
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004996452	0	35	0.0	-49.59	293.73	1.18	-48.41
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004996453	0	39	0.0	-61.74	315.68	1.98	-59.76
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004996454	1	31	0.0	-50.05	292.69	-0.35	-50.40
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004996455	1	31	0.0	-78.32	297.35	-1.56	-79.88
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004996456	0	33	0.0	-65.33	286.95	1.01	-64.32
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004996457	0	36	0.0	-55.85	307.00	1.35	-54.50
C#CCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004996458	0	38	0.0	-42.27	301.97	2.31	-39.96
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004996459	0	36	0.0	-44.10	304.11	2.11	-41.99
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004996460	0	33	0.0	-43.76	277.08	-2.17	-45.93
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004996462	0	38	0.0	-66.76	308.62	1.25	-65.51
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004996463	1	36	0.0	-45.83	302.98	1.23	-44.60
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004996464	1	33	0.0	-43.53	283.13	1.19	-42.34
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004996466	0	42	0.0	-44.97	324.49	2.70	-42.27
C#CCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004996467	0	31	0.0	-73.09	279.61	-2.68	-75.77
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004996470	0	36	0.0	-68.82	306.18	1.59	-67.23
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004996471	0	39	0.0	-57.53	312.60	2.20	-55.33
C#CCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004996472	0	31	0.0	-62.94	300.47	-1.40	-64.34
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004996473	1	28	0.0	-76.60	280.75	-2.08	-78.68
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004996474	0	32	0.0	-68.18	293.53	-1.12	-69.30
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004996475	0	41	0.0	-53.46	332.68	2.30	-51.16
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004996476	0	40	0.0	-51.93	320.42	1.33	-50.60
C#CCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004996478	0	39	0.0	-70.43	331.80	1.56	-68.87
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004996480	0	39	0.0	-71.84	320.55	2.24	-69.60
C#CCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004996481	0	35	0.0	-53.63	292.17	0.81	-52.82
C#CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004996482	0	39	0.0	-71.82	328.03	2.63	-69.19
C#CCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004996483	0	31	0.0	-66.77	274.65	-0.88	-67.65
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004996484	0	31	0.0	-84.94	293.00	-1.10	-86.04
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004996485	0	34	0.0	-41.92	303.72	-0.22	-42.14
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004996486	0	33	0.0	-56.72	284.11	-0.20	-56.92
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004996487	0	36	0.0	-57.72	311.78	0.91	-56.81
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004996488	0	33	0.0	-70.13	283.18	0.87	-69.26
C#CCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004996489	0	33	0.0	-67.88	289.48	-2.10	-69.98
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004996490	0	36	0.0	-58.88	302.24	-1.50	-60.38
C#CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004996491	0	36	0.0	-59.57	297.93	0.77	-58.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004996492	0	33	0.0	-68.03	282.27	1.20	-66.83
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004996493	0	36	0.0	-55.38	299.18	1.42	-53.96
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004996494	0	33	0.0	-67.97	290.40	0.33	-67.64
C#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004996495	0	41	0.0	-62.44	320.89	2.00	-60.44
C#CCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004996496	0	36	0.0	-91.29	312.04	1.92	-89.37
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004996497	0	34	0.0	-44.76	287.87	-1.12	-45.88
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C(OC)=C1	REAL250004996499	0	36	0.0	-79.47	322.11	0.15	-79.32
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004996500	0	36	0.0	-63.30	303.20	0.51	-62.79
C#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004996501	0	35	0.0	-60.99	299.53	1.26	-59.73
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004996502	0	36	0.0	-51.94	310.79	1.07	-50.87
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004996503	1	30	0.0	-69.33	280.00	0.11	-69.22
C#CCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004996504	0	36	0.0	-66.74	305.40	0.78	-65.96
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004996505	0	35	0.0	-53.26	293.36	0.83	-52.43
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004996506	0	36	0.0	-58.43	304.64	0.41	-58.02
C#CCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004996508	0	35	0.0	-64.72	298.17	0.06	-64.66
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004996509	0	33	0.0	-53.00	283.39	0.83	-52.17
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004996510	0	32	0.0	-50.28	294.52	0.59	-49.69
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004996511	0	36	0.0	-69.58	292.86	1.60	-67.98
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004996512	0	33	0.0	-54.66	287.99	0.90	-53.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004996513	0	35	0.0	-52.74	304.02	0.90	-51.84
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004996514	0	38	0.0	-61.38	312.79	1.38	-60.00
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004996515	0	32	0.0	-76.68	286.91	-0.34	-77.02
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004996516	0	32	0.0	-68.30	287.87	-0.28	-68.58
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004996517	0	37	0.0	-58.60	313.67	0.95	-57.65
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004996518	0	32	0.0	-37.19	291.04	0.87	-36.32
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004996519	0	35	0.0	-40.20	305.74	-1.30	-41.50
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004996520	0	36	0.0	-51.38	298.20	0.59	-50.79
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004996522	1	36	0.0	-46.00	302.09	-1.10	-47.10
C#CCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004996523	0	40	0.0	-79.99	330.30	-1.66	-81.65
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004996525	1	33	0.0	-38.98	284.56	-0.66	-39.64
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004996526	0	37	0.0	-76.74	315.13	-1.19	-77.93
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004996527	0	33	0.0	-40.45	279.97	0.99	-39.46
C#CCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004996528	0	36	0.0	-42.61	309.28	-0.31	-42.92
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004996529	0	36	0.0	-40.95	312.72	-0.15	-41.10
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004996530	1	36	0.0	-48.16	300.80	1.35	-46.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004996531	0	32	0.0	-80.30	298.61	-1.29	-81.59
COCC1CCN(S(=O)(=O)[N-]C(=O)CCC[NH3+])CC1	REAL250004996532	0	42	0.0	-66.27	338.17	-2.12	-68.39
COCC1CCN(S(=O)(=O)[N-]C(=O)C(C)[NH3+])CC1	REAL250004996533	0	39	0.0	-46.28	315.83	-2.87	-49.15
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996534	1	42	0.0	-44.81	334.68	-2.12	-46.93
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996536	0	39	0.0	-43.54	316.85	-1.58	-45.12
COCC1CCN(S(=O)(=O)[N-]C(=O)C2([NH3+])CC2)CC1	REAL250004996537	0	40	0.0	-51.97	325.47	-2.04	-54.01
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996538	0	42	0.0	-55.81	338.41	-1.03	-56.84
COCC1CCN(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])CC1	REAL250004996539	0	42	0.0	-43.70	333.82	-2.05	-45.75
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])CC1	REAL250004996540	0	39	0.0	-46.59	316.22	-2.93	-49.52
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996541	0	42	0.0	-42.43	333.72	-1.07	-43.50
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])CC1	REAL250004996542	0	39	0.0	-46.31	315.84	-2.87	-49.18
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996543	0	42	0.0	-42.01	338.54	-0.73	-42.74
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996544	0	42	0.0	-42.40	333.73	-1.06	-43.46
COCC1CCN(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])CC1	REAL250004996545	0	42	0.0	-61.74	334.05	-2.22	-63.96
COCC1CCN(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])CC1	REAL250004996546	0	42	0.0	-43.34	333.82	-2.04	-45.38
COCC1CCN(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])CC1	REAL250004996547	0	42	0.0	-43.67	333.81	-2.05	-45.72
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996548	1	42	0.0	-45.00	334.67	-2.12	-47.12
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996549	0	42	0.0	-42.42	333.74	-1.06	-43.48
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CC1	REAL250004996553	0	40	0.0	-63.43	326.52	-2.13	-65.56
CC1=C(CCS(=O)(=O)[N-]C(=O)CCC[NH3+])SC=N1	REAL250004996554	0	35	0.0	-65.66	314.20	-1.27	-66.93
CC1=C(CCS(=O)(=O)[N-]C(=O)C(C)[NH3+])SC=N1	REAL250004996555	1	32	0.0	-46.01	292.26	-2.09	-48.10
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996556	1	35	0.0	-44.45	311.16	-1.26	-45.71
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996558	0	32	0.0	-43.07	292.88	-0.74	-43.81
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996560	0	35	0.0	-55.26	314.44	-0.19	-55.45
CC1=C(CCS(=O)(=O)[N-]C(=O)CC(C)[NH3+])SC=N1	REAL250004996561	0	35	0.0	-42.92	309.85	-1.24	-44.16
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])SC=N1	REAL250004996562	1	32	0.0	-45.74	292.32	-2.00	-47.74
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996563	0	35	0.0	-41.98	310.22	-0.19	-42.17
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])SC=N1	REAL250004996564	1	32	0.0	-45.99	292.71	-2.07	-48.06
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996565	0	35	0.0	-41.62	314.57	0.11	-41.51
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996566	0	35	0.0	-41.96	309.77	-0.22	-42.18
CC1=C(CCS(=O)(=O)[N-]C(=O)C(C)C[NH3+])SC=N1	REAL250004996567	0	35	0.0	-60.92	310.10	-1.38	-62.30
CC1=C(CCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])SC=N1	REAL250004996568	0	35	0.0	-42.93	310.30	-1.22	-44.15
CC1=C(CCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])SC=N1	REAL250004996569	0	35	0.0	-42.93	310.30	-1.22	-44.15
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996570	1	35	0.0	-44.44	311.17	-1.26	-45.70
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996571	0	35	0.0	-41.96	310.22	-0.20	-42.16
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])SC=N1	REAL250004996575	0	33	0.0	-62.66	303.44	-1.29	-63.95
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004996576	1	43	0.0	-44.90	353.86	-2.24	-47.14
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004996577	1	43	0.0	-46.84	352.63	-1.99	-48.83
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996578	0	43	0.0	-42.85	354.02	-1.91	-44.76
COCCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004996579	0	41	0.0	-41.38	339.54	-1.32	-42.70
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996580	0	43	0.0	-42.65	354.03	-1.91	-44.56
COCCOCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004996581	0	39	0.0	-48.55	329.60	-1.81	-50.36
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996582	1	41	0.0	-46.36	349.24	-2.18	-48.54
COCCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004996583	0	41	0.0	-56.58	335.24	-1.73	-58.31
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004996584	0	40	0.0	-68.03	332.10	-2.89	-70.92
COCCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004996585	0	38	0.0	-49.33	326.54	-3.02	-52.35
COCCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004996586	0	40	0.0	-42.39	330.47	-2.95	-45.34
COCCOCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004996587	0	39	0.0	-78.54	334.23	-2.46	-81.00
COCCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004996588	0	41	0.0	-46.14	341.08	-2.02	-48.16
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCOCCOC)C1	REAL250004996589	0	41	0.0	-59.78	344.30	-1.31	-61.09
COCCOCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004996590	0	41	0.0	-69.60	344.60	-3.57	-73.17
COCCOCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004996591	0	41	0.0	-59.65	345.20	-2.31	-61.96
COCCOCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004996592	0	41	0.0	-70.96	344.46	-2.31	-73.27
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004996593	0	41	0.0	-39.87	335.04	-2.27	-42.14
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004996594	0	38	0.0	-57.77	323.31	-2.92	-60.69
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004996595	0	39	0.0	-44.79	325.07	-1.69	-46.48
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004996596	0	39	0.0	-46.38	326.18	-3.16	-49.54
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004996597	0	39	0.0	-45.84	323.97	-1.71	-47.55
COCCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004996598	0	38	0.0	-42.11	319.78	-2.07	-44.18
COCCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004996599	0	41	0.0	-65.61	338.01	-1.50	-67.11
COCCOCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004996600	0	37	0.0	-66.17	318.42	-3.50	-69.67
COCCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004996601	0	41	0.0	-60.74	337.88	-1.54	-62.28
COCCOCCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004996602	1	34	0.0	-46.59	296.48	-4.32	-50.91
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004996603	1	40	0.0	-45.62	330.14	-2.90	-48.52
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004996604	1	43	0.0	-44.95	353.58	-2.25	-47.20
COCCOCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004996605	0	40	0.0	-71.32	339.92	-2.71	-74.03
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996607	1	37	0.0	-45.19	314.93	-3.51	-48.70
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996609	0	34	0.0	-43.70	297.11	-2.97	-46.67
COCCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004996611	1	41	0.0	-51.68	338.83	-2.43	-54.11
COCCOCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004996612	0	43	0.0	-73.30	361.42	-1.93	-75.23
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996614	0	37	0.0	-55.73	318.66	-2.42	-58.15
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004996615	0	39	0.0	-43.03	329.11	-1.44	-44.47
COCCOCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004996616	1	41	0.0	-47.97	340.91	-1.95	-49.92
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004996617	0	37	0.0	-43.71	314.07	-3.47	-47.18
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996618	1	43	0.0	-47.58	351.61	-2.18	-49.76
COCCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004996619	0	38	0.0	-55.14	319.17	-2.29	-57.43
COCCOCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004996620	0	38	0.0	-66.26	334.33	-6.44	-72.70
COCCOCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004996621	0	41	0.0	-42.06	350.46	-0.57	-42.63
COCCOCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004996622	0	41	0.0	-52.24	350.33	-0.85	-53.09
COCCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004996623	0	40	0.0	-40.23	335.96	-1.61	-41.84
COCCOCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004996624	0	43	0.0	-52.41	357.51	-1.04	-53.45
COCCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004996625	0	38	0.0	-40.14	328.78	-1.41	-41.55
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004996626	1	34	0.0	-46.62	296.48	-4.32	-50.94
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004996627	0	41	0.0	-40.78	337.98	-1.23	-42.01
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996628	0	37	0.0	-42.55	313.99	-2.44	-44.99
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004996629	1	40	0.0	-45.63	330.14	-2.90	-48.53
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004996630	0	38	0.0	-42.33	319.11	-2.07	-44.40
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004996631	0	41	0.0	-40.86	337.99	-1.23	-42.09
COCCOCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004996632	1	34	0.0	-46.70	296.48	-4.32	-51.02
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004996633	1	40	0.0	-45.86	329.74	-2.91	-48.77
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996634	1	43	0.0	-45.63	349.06	-1.93	-47.56
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004996635	0	39	0.0	-70.30	331.91	-1.45	-71.75
COCCOCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004996636	0	41	0.0	-40.26	339.53	-1.19	-41.45
COCCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004996637	0	39	0.0	-63.81	330.07	-2.80	-66.61
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996638	0	37	0.0	-42.17	318.79	-2.12	-44.29
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004996639	0	38	0.0	-65.90	323.23	-3.09	-68.99
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996640	1	40	0.0	-45.41	336.43	-2.74	-48.15
COCCOCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004996641	1	36	0.0	-41.60	320.87	-2.26	-43.86
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004996642	1	41	0.0	-47.79	348.61	-4.45	-52.24
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996643	0	37	0.0	-42.52	314.00	-2.45	-44.97
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996644	1	43	0.0	-45.43	357.93	-1.96	-47.39
COCCOCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004996645	0	37	0.0	-61.58	314.33	-3.61	-65.19
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004996646	0	41	0.0	-55.99	338.54	-1.78	-57.77
COCCOCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004996647	0	37	0.0	-43.72	314.07	-3.47	-47.19
COCCOCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004996648	0	37	0.0	-43.56	314.07	-3.47	-47.03
COCCOCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004996649	0	43	0.0	-42.38	349.18	-2.17	-44.55
COCCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004996650	1	38	0.0	-50.63	320.65	-2.97	-53.60
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004996652	0	41	0.0	-46.48	338.01	-1.33	-47.81
COCCOCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004996654	0	38	0.0	-62.39	330.72	-3.94	-66.33
COCCOCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004996655	0	43	0.0	-62.90	352.78	-2.33	-65.23
COCCOCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004996656	0	40	0.0	-64.56	336.39	-2.77	-67.33
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004996657	0	40	0.0	-41.60	329.28	-2.91	-44.51
COCCOCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004996658	0	38	0.0	-57.10	325.93	-2.24	-59.34
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996659	1	37	0.0	-45.03	314.93	-3.51	-48.54
COCCOCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004996660	0	41	0.0	-41.47	339.82	-1.72	-43.19
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004996662	0	43	0.0	-68.76	343.37	-2.37	-71.13
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004996663	0	38	0.0	-54.81	321.68	-2.57	-57.38
COCCOCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004996664	0	38	0.0	-62.40	329.35	-4.20	-66.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996665	0	36	0.0	-44.10	324.54	-1.63	-45.73
COCCOCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004996666	0	43	0.0	-41.47	358.08	-0.69	-42.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCCOC)CCC1	REAL250004996667	0	41	0.0	-48.11	336.55	-1.25	-49.36
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996668	0	40	0.0	-40.81	335.67	-1.60	-42.41
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996669	0	43	0.0	-40.36	357.16	-0.84	-41.20
COCCOCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004996670	0	41	0.0	-38.69	345.66	-0.89	-39.58
COCCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004996671	0	41	0.0	-64.36	339.43	-1.50	-65.86
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004996672	0	39	0.0	-63.51	330.07	-2.80	-66.31
COCCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004996673	0	41	0.0	-44.25	337.67	-2.42	-46.67
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004996674	1	41	0.0	-45.32	346.37	-1.96	-47.28
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004996675	0	39	0.0	-63.80	330.07	-2.80	-66.60
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004996676	1	41	0.0	-46.13	342.83	-2.16	-48.29
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996677	0	40	0.0	-56.58	336.06	-1.74	-58.32
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996678	0	40	0.0	-42.18	332.80	-1.77	-43.95
COCCOCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004996679	0	38	0.0	-66.17	323.29	-3.09	-69.26
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004996680	0	40	0.0	-62.62	330.60	-2.99	-65.61
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996681	0	43	0.0	-66.26	361.66	-0.83	-67.09
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004996682	1	36	0.0	-40.64	321.09	-2.22	-42.86
COCCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004996683	0	41	0.0	-44.30	334.93	-1.45	-45.75
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004996685	0	39	0.0	-40.11	326.18	-4.90	-45.01
COCCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004996686	0	41	0.0	-41.33	346.97	-4.35	-45.68
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004996687	1	38	0.0	-45.40	325.63	-2.62	-48.02
COCCOCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004996688	0	40	0.0	-67.89	335.60	-2.99	-70.88
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996689	0	37	0.0	-42.52	314.00	-2.45	-44.97
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCCOC)CC1	REAL250004996690	0	38	0.0	-48.80	326.90	-1.96	-50.76
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996691	1	43	0.0	-45.33	357.93	-1.96	-47.29
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004996693	0	41	0.0	-67.34	339.66	-2.51	-69.85
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004996694	0	36	0.0	-65.60	314.13	-2.36	-67.96
COCCOCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004996695	0	39	0.0	-64.79	329.32	-1.47	-66.26
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996696	1	38	0.0	-42.90	329.25	-2.99	-45.89
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004996699	0	41	0.0	-60.43	337.88	-1.53	-61.96
COCCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004996700	0	41	0.0	-41.46	339.82	-1.72	-43.18
COCCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004996701	0	41	0.0	-41.80	340.32	-1.74	-43.54
COCCOCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004996702	1	43	0.0	-47.84	344.61	-2.33	-50.17
COCCOCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004996703	0	41	0.0	-67.28	351.68	-4.11	-71.39
COCCOCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004996704	0	41	0.0	-66.52	347.35	-2.29	-68.81
COCCOCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004996705	0	41	0.0	-69.33	344.06	-2.38	-71.71
COCCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004996706	0	41	0.0	-53.70	339.25	-2.56	-56.26
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996707	0	43	0.0	-63.50	354.84	-1.96	-65.46
COCCOCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004996708	0	41	0.0	-63.74	345.32	-2.06	-65.80
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996709	0	40	0.0	-53.39	340.35	-1.57	-54.96
COCCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004996711	1	39	0.0	-50.10	330.88	-2.51	-52.61
COCCOCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004996712	0	37	0.0	-66.36	324.89	-3.46	-69.82
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996713	0	41	0.0	-53.00	353.14	-1.01	-54.01
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004996715	0	41	0.0	-60.13	340.77	-2.57	-62.70
COCCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004996716	0	39	0.0	-68.10	335.54	-2.37	-70.47
COCCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004996720	0	43	0.0	-41.10	346.27	-2.06	-43.16
COCCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004996721	0	43	0.0	-42.61	349.17	-2.16	-44.77
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996723	0	40	0.0	-42.73	332.52	-2.67	-45.40
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996724	0	40	0.0	-42.49	332.52	-2.67	-45.16
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004996725	0	41	0.0	-51.72	340.18	-2.55	-54.27
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996728	1	40	0.0	-45.40	336.43	-2.74	-48.14
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004996729	0	41	0.0	-47.91	339.90	-2.04	-49.95
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004996730	0	35	0.0	-63.33	307.27	-3.54	-66.87
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004996731	0	41	0.0	-67.65	341.85	-2.58	-70.23
COCCOCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004996732	0	39	0.0	-75.57	334.29	-2.34	-77.91
COCCOCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004996733	0	39	0.0	-58.58	329.50	-1.66	-60.24
COCCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004996734	0	41	0.0	-57.48	340.48	-1.58	-59.06
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996735	1	37	0.0	-45.49	322.38	-0.47	-45.96
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996737	0	37	0.0	-42.74	323.39	0.81	-41.93
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996739	1	37	0.0	-45.77	322.76	-0.54	-46.31
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996740	1	37	0.0	-45.48	322.39	-0.47	-45.95
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996741	0	38	0.0	-62.24	333.56	0.24	-62.00
COCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004996742	1	42	0.0	-44.25	341.38	-0.91	-45.16
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004996743	1	42	0.0	-45.77	340.14	-0.65	-46.42
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996744	0	42	0.0	-41.86	341.54	-0.57	-42.43
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004996745	0	40	0.0	-39.80	326.80	0.08	-39.72
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996746	0	42	0.0	-41.87	341.54	-0.57	-42.44
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004996747	0	43	0.0	-37.98	343.48	0.81	-37.17
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004996748	0	41	0.0	-72.28	337.86	-0.47	-72.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCCOC)CCCC1	REAL250004996749	0	43	0.0	-48.56	340.45	0.66	-47.90
COCCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004996750	0	41	0.0	-48.52	331.64	0.32	-48.20
COCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004996752	0	38	0.0	-49.01	317.11	-0.48	-49.49
COCCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004996753	0	41	0.0	-47.26	332.11	0.12	-47.14
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996754	1	40	0.0	-45.56	336.76	-0.85	-46.41
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996755	0	45	0.0	-41.95	363.03	0.21	-41.74
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996756	0	45	0.0	-41.95	363.03	0.21	-41.74
COCCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004996757	0	43	0.0	-59.55	349.86	0.82	-58.73
COCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004996758	0	40	0.0	-56.21	322.76	-0.40	-56.61
COCCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004996759	0	41	0.0	-72.89	331.74	0.67	-72.22
COCCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004996760	0	39	0.0	-67.68	319.61	-1.55	-69.23
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996761	0	45	0.0	-50.13	349.80	-0.79	-50.92
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004996762	0	43	0.0	-59.83	343.73	-0.04	-59.87
COCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004996763	0	37	0.0	-48.40	314.06	-1.68	-50.08
COCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004996764	0	39	0.0	-60.68	317.95	-1.67	-62.35
COCCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004996765	0	38	0.0	-79.16	321.75	-1.12	-80.28
COCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004996766	0	40	0.0	-45.47	328.60	-0.69	-46.16
COCCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004996767	0	45	0.0	-42.65	343.46	0.25	-42.40
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004996768	1	40	0.0	-51.10	344.78	-0.89	-51.99
COCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004996769	0	43	0.0	-67.55	342.43	-0.56	-68.11
CCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CCC[NH2+]1	REAL250004996770	0	43	0.0	-46.15	341.12	1.13	-45.02
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCCOC)C1	REAL250004996771	0	40	0.0	-59.62	331.81	0.03	-59.59
COCCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004996772	0	37	0.0	-77.31	326.69	-1.78	-79.09
COCCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004996774	0	40	0.0	-69.08	332.12	-2.23	-71.31
COCCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004996775	0	40	0.0	-58.85	332.72	-0.97	-59.82
COCCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004996776	0	41	0.0	-83.09	342.85	-0.40	-83.49
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996777	0	43	0.0	-56.40	346.74	0.50	-55.90
COCCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004996778	0	40	0.0	-70.67	331.98	-0.97	-71.64
COCCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004996779	0	40	0.0	-63.00	330.65	-0.16	-63.16
COCCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004996780	0	41	0.0	-51.23	334.37	-2.96	-54.19
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004996782	0	40	0.0	-39.80	322.61	-0.95	-40.75
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004996783	0	43	0.0	-67.79	346.13	-0.52	-68.31
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004996784	0	43	0.0	-46.18	335.26	-0.54	-46.72
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004996785	0	43	0.0	-57.16	339.61	-0.74	-57.90
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004996786	0	43	0.0	-68.84	346.99	-0.46	-69.30
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004996787	0	43	0.0	-63.20	346.51	0.55	-62.65
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004996788	0	37	0.0	-56.92	310.82	-1.58	-58.50
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004996789	0	41	0.0	-64.13	333.18	-1.55	-65.68
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004996790	0	38	0.0	-44.21	312.58	-0.35	-44.56
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004996791	0	38	0.0	-47.36	313.70	-1.82	-49.18
COCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004996793	0	43	0.0	-52.98	359.53	1.32	-51.66
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004996794	1	36	0.0	-56.31	317.29	-5.33	-61.64
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004996795	0	38	0.0	-44.43	311.18	-0.44	-44.87
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004996796	0	43	0.0	-53.57	347.01	0.38	-53.19
COCCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004996797	0	41	0.0	-35.70	322.62	1.06	-34.64
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004996798	0	41	0.0	-58.90	326.01	-0.11	-59.01
COCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004996799	0	41	0.0	-47.71	332.39	0.63	-47.08
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004996800	0	37	0.0	-41.54	307.30	-0.73	-42.27
COCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004996801	0	40	0.0	-65.52	325.53	-0.16	-65.68
COCCCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004996804	0	36	0.0	-65.83	305.94	-2.17	-68.00
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004996805	0	40	0.0	-60.91	325.39	-0.20	-61.11
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004996806	1	39	0.0	-44.61	318.56	-1.23	-45.84
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004996807	1	42	0.0	-45.79	340.14	-0.65	-46.44
COCCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004996808	0	39	0.0	-71.17	327.44	-1.37	-72.54
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996810	1	36	0.0	-44.42	302.45	-2.17	-46.59
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996812	0	45	0.0	-42.13	358.18	1.14	-40.99
COCCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004996813	0	45	0.0	-75.57	370.43	0.19	-75.38
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004996815	1	40	0.0	-51.91	326.34	-1.10	-53.01
COCCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004996816	0	42	0.0	-73.18	348.93	-0.59	-73.77
COCCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004996818	0	43	0.0	-63.32	343.18	0.53	-62.79
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996819	0	36	0.0	-55.27	306.18	-1.08	-56.35
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004996820	0	38	0.0	-42.44	316.67	-0.11	-42.55
COCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004996821	1	40	0.0	-48.48	328.43	-0.62	-49.10
COCCCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004996822	0	36	0.0	-42.74	301.59	-2.14	-44.88
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996823	1	42	0.0	-48.13	339.13	-0.84	-48.97
COCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004996824	0	37	0.0	-54.60	306.68	-0.95	-55.55
COCCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004996825	0	37	0.0	-65.78	321.85	-5.10	-70.88
COCCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004996826	0	42	0.0	-62.93	338.93	-2.31	-65.24
COCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004996827	0	40	0.0	-41.42	337.98	0.77	-40.65
COCCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004996828	0	43	0.0	-59.63	339.62	-0.71	-60.34
COCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004996829	0	40	0.0	-51.90	337.85	0.48	-51.42
COCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004996830	0	39	0.0	-39.56	323.47	-0.27	-39.83
COCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004996831	0	42	0.0	-52.00	345.03	0.30	-51.70
COCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004996832	0	37	0.0	-39.53	316.29	-0.08	-39.61
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004996833	0	40	0.0	-40.14	325.50	0.10	-40.04
COCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004996834	1	40	0.0	-47.82	347.18	-0.94	-48.76
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996835	0	36	0.0	-41.96	301.51	-1.11	-43.07
COCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004996836	1	39	0.0	-45.02	317.66	-1.56	-46.58
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004996837	0	37	0.0	-41.71	306.61	-0.74	-42.45
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004996838	0	40	0.0	-40.18	325.49	0.10	-40.08
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004996839	1	40	0.0	-47.82	347.18	-0.94	-48.76
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004996840	1	39	0.0	-45.08	317.26	-1.57	-46.65
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996841	1	42	0.0	-44.68	336.57	-0.59	-45.27
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004996842	0	38	0.0	-70.32	319.43	-0.13	-70.45
COCCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004996843	0	40	0.0	-39.32	327.05	0.14	-39.18
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004996844	0	38	0.0	-64.07	317.59	-1.47	-65.54
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996845	0	36	0.0	-41.51	306.31	-0.79	-42.30
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004996846	0	37	0.0	-65.78	310.79	-1.75	-67.53
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996847	1	39	0.0	-44.77	323.95	-1.41	-46.18
COCCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004996848	1	35	0.0	-40.99	308.39	-0.92	-41.91
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004996849	1	40	0.0	-46.93	336.12	-3.11	-50.04
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996850	0	36	0.0	-41.96	301.51	-1.11	-43.07
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996851	1	42	0.0	-44.66	345.45	-0.63	-45.29
COCCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004996852	0	43	0.0	-50.26	343.12	0.51	-49.75
COCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004996853	0	36	0.0	-61.07	301.84	-2.27	-63.34
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004996854	0	43	0.0	-53.95	339.24	0.19	-53.76
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004996855	0	43	0.0	-43.93	339.22	0.44	-43.49
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004996856	0	40	0.0	-55.61	326.06	-0.45	-56.06
CCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CC[NH2+]C1	REAL250004996857	0	43	0.0	-50.22	340.65	0.83	-49.39
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004996858	0	36	0.0	-42.74	301.59	-2.14	-44.88
COCCCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004996859	0	36	0.0	-42.79	301.59	-2.14	-44.93
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004996860	0	43	0.0	-76.86	346.13	-0.50	-77.36
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004996861	0	43	0.0	-59.58	339.61	-0.71	-60.29
COCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004996862	0	42	0.0	-40.30	333.78	-0.72	-41.02
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004996864	1	37	0.0	-51.06	308.17	-1.63	-52.69
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004996866	0	40	0.0	-47.02	325.53	0.01	-47.01
COCCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004996867	0	41	0.0	-40.17	334.56	-1.59	-41.76
COCCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004996870	0	37	0.0	-62.13	318.24	-2.61	-64.74
COCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004996871	0	42	0.0	-62.76	340.39	-0.96	-63.72
COCCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004996872	0	39	0.0	-64.53	323.90	-1.43	-65.96
COCCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004996873	0	43	0.0	-39.07	337.22	0.59	-38.48
COCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004996874	0	39	0.0	-40.15	316.88	-1.56	-41.71
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004996875	0	37	0.0	-79.82	326.38	-1.77	-81.59
COCCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004996876	0	41	0.0	-44.92	330.57	0.13	-44.79
COCCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004996877	0	37	0.0	-56.71	313.45	-0.91	-57.62
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004996878	0	42	0.0	-60.95	338.49	-2.62	-63.57
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996879	1	36	0.0	-44.44	302.45	-2.17	-46.61
COCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004996880	0	40	0.0	-40.68	327.34	-0.39	-41.07
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004996882	0	41	0.0	-59.28	337.47	0.20	-59.08
COCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004996884	0	42	0.0	-68.33	330.88	-1.03	-69.36
COCCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004996885	0	41	0.0	-59.02	339.49	0.40	-58.62
COCCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004996886	0	37	0.0	-54.52	309.19	-1.24	-55.76
COCCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004996887	0	37	0.0	-62.87	316.87	-2.86	-65.73
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996888	0	35	0.0	-43.55	312.06	-0.29	-43.84
COCCCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004996891	0	44	0.0	-54.83	359.27	-1.18	-56.01
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996892	1	45	0.0	-43.97	359.33	-0.25	-44.22
COCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004996893	0	42	0.0	-40.79	345.59	0.65	-40.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCCOC)CCC1	REAL250004996894	0	40	0.0	-48.48	324.06	0.09	-48.39
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996895	0	39	0.0	-40.21	323.19	-0.28	-40.49
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996896	0	42	0.0	-39.77	344.69	0.48	-39.29
COCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004996897	0	40	0.0	-38.14	333.17	0.44	-37.70
COCCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004996898	0	41	0.0	-69.06	337.47	-0.90	-69.96
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004996899	0	43	0.0	-56.93	341.88	0.40	-56.53
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004996900	0	40	0.0	-64.11	326.95	-0.16	-64.27
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004996901	0	38	0.0	-64.09	317.58	-1.47	-65.56
COCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004996903	0	40	0.0	-43.54	325.18	-1.09	-44.63
COCCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004996904	0	41	0.0	-45.33	331.59	-1.71	-47.04
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004996905	1	40	0.0	-44.52	333.89	-0.62	-45.14
COCCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004996906	0	43	0.0	-65.47	349.38	0.61	-64.86
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996908	1	43	0.0	-45.25	358.26	-0.06	-45.31
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004996909	0	38	0.0	-64.09	317.59	-1.47	-65.56
COCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004996910	0	45	0.0	-40.30	350.10	-0.34	-40.64
COCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004996911	0	43	0.0	-54.77	339.16	0.29	-54.48
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004996912	1	40	0.0	-45.43	330.35	-0.83	-46.26
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996913	0	39	0.0	-56.04	323.57	-0.40	-56.44
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996914	0	39	0.0	-41.51	320.36	-0.42	-41.93
COCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004996915	0	37	0.0	-65.71	310.81	-1.75	-67.46
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004996916	0	43	0.0	-48.44	338.28	0.60	-47.84
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004996917	0	39	0.0	-62.10	318.12	-1.65	-63.75
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004996919	0	43	0.0	-69.55	336.83	0.29	-69.26
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004996920	0	43	0.0	-40.86	346.82	0.63	-40.23
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004996921	0	43	0.0	-54.78	336.53	0.37	-54.41
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996922	0	42	0.0	-66.07	349.18	0.50	-65.57
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004996923	1	45	0.0	-44.89	363.02	-0.11	-45.00
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004996924	0	43	0.0	-55.95	342.22	-0.67	-56.62
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004996925	0	45	0.0	-40.28	350.10	-0.34	-40.62
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004996926	1	35	0.0	-39.91	308.60	-0.89	-40.80
COCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004996927	0	40	0.0	-43.61	322.44	-0.11	-43.72
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004996929	1	43	0.0	-51.93	346.21	-0.43	-52.36
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004996930	1	41	0.0	-45.41	337.17	-2.77	-48.18
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996931	0	45	0.0	-41.53	354.71	-0.19	-41.72
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004996933	0	38	0.0	-40.03	313.70	-3.57	-43.60
COCCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004996934	1	39	0.0	-43.51	313.65	-1.55	-45.06
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004996935	0	40	0.0	-40.60	334.49	-3.01	-43.61
COCCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004996936	0	41	0.0	-58.87	334.28	0.58	-58.29
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004996937	1	37	0.0	-44.71	313.15	-1.28	-45.99
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004996938	1	43	0.0	-52.69	340.52	-0.50	-53.19
COCCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004996939	0	43	0.0	-59.23	341.89	0.01	-59.22
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004996940	1	41	0.0	-55.43	341.58	-2.67	-58.10
COCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004996941	0	41	0.0	-75.12	338.22	-1.80	-76.92
COCCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004996942	0	39	0.0	-67.39	323.10	-1.65	-69.04
COCCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004996943	0	43	0.0	-59.15	349.97	0.75	-58.40
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996944	0	36	0.0	-41.93	301.51	-1.12	-43.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCCOC)CC1	REAL250004996945	0	37	0.0	-49.25	314.42	-0.62	-49.87
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996946	1	42	0.0	-44.70	345.45	-0.63	-45.33
COCCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004996948	1	41	0.0	-50.60	335.47	-4.47	-55.07
COCCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004996950	0	39	0.0	-46.41	323.94	-2.33	-48.74
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004996951	0	40	0.0	-66.79	327.18	-1.17	-67.96
COCCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004996952	0	35	0.0	-65.94	301.64	-1.02	-66.96
COCCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004996953	0	38	0.0	-65.38	316.84	-0.13	-65.51
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996954	1	37	0.0	-42.19	316.76	-1.65	-43.84
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004996957	0	40	0.0	-57.48	325.54	-0.20	-57.68
COCCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004996958	0	41	0.0	-69.07	342.99	-0.54	-69.61
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004996959	0	37	0.0	-52.27	322.78	-1.88	-54.15
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004996960	0	43	0.0	-61.17	346.24	0.42	-60.75
COCCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004996961	1	41	0.0	-48.87	341.24	-2.72	-51.59
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004996962	0	43	0.0	-42.72	335.67	0.55	-42.17
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004996963	0	43	0.0	-61.17	346.24	0.42	-60.75
COCCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004996964	0	37	0.0	-74.28	328.97	-1.59	-75.87
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004996965	0	40	0.0	-40.70	327.34	-0.39	-41.09
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004996966	0	40	0.0	-40.75	327.84	-0.40	-41.15
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004996967	0	40	0.0	-40.36	332.99	0.14	-40.22
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004996968	0	43	0.0	-42.44	340.34	0.63	-41.81
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004996969	0	37	0.0	-49.65	321.16	-1.94	-51.59
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004996970	0	43	0.0	-39.73	346.82	0.60	-39.13
COCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004996971	1	42	0.0	-48.26	331.84	-1.03	-49.29
COCCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004996972	0	40	0.0	-52.94	331.30	-0.10	-53.04
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004996973	0	43	0.0	-44.92	339.29	0.38	-44.54
COCCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004996974	0	40	0.0	-67.11	339.19	-2.77	-69.88
COCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004996975	0	41	0.0	-43.21	335.41	0.67	-42.54
COCCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004996977	0	41	0.0	-68.50	342.92	-0.50	-69.00
COCCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004996978	0	40	0.0	-66.82	334.87	-0.95	-67.77
COCCCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004996979	0	43	0.0	-72.31	353.71	-0.19	-72.50
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004996980	0	40	0.0	-69.35	331.58	-1.04	-70.39
COCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004996981	0	40	0.0	-53.29	326.76	-1.22	-54.51
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004996982	1	39	0.0	-38.85	335.60	-2.03	-40.88
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004996983	0	43	0.0	-37.75	346.51	0.80	-36.95
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996984	0	42	0.0	-63.42	342.36	-0.62	-64.04
COCCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004996985	0	40	0.0	-63.68	332.84	-0.72	-64.40
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996986	0	39	0.0	-52.99	327.86	-0.23	-53.22
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004996987	0	43	0.0	-67.79	346.13	-0.52	-68.31
COCCCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004996989	0	43	0.0	-65.17	345.97	0.29	-64.88
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004996990	0	43	0.0	-40.93	347.92	0.33	-40.60
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004996991	0	43	0.0	-40.86	347.92	0.35	-40.51
COCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004996992	0	41	0.0	-49.53	335.67	-2.39	-51.92
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004996993	1	38	0.0	-50.35	318.40	-1.17	-51.52
COCCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004996994	0	36	0.0	-66.39	312.41	-2.12	-68.51
COCCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004996995	0	45	0.0	-55.84	355.63	0.18	-55.66
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004996996	1	43	0.0	-45.89	345.42	-0.10	-45.99
COCCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004996998	0	43	0.0	-66.19	346.44	-0.66	-66.85
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996999	1	43	0.0	-46.91	357.98	-2.15	-49.06
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004997000	0	43	0.0	-41.71	347.80	0.29	-41.42
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004997001	0	41	0.0	-68.50	339.80	-2.76	-71.26
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004997002	0	40	0.0	-52.45	340.66	0.32	-52.13
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004997003	0	43	0.0	-65.75	343.18	0.51	-65.24
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004997004	1	45	0.0	-42.48	351.81	-0.15	-42.63
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004997005	0	43	0.0	-67.79	346.13	-0.52	-68.31
COCCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004997008	1	36	0.0	-82.58	320.87	-2.54	-85.12
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004997009	0	40	0.0	-60.39	328.29	-1.24	-61.63
COCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004997011	0	38	0.0	-67.61	323.05	-1.03	-68.64
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004997014	0	45	0.0	-41.83	358.69	-0.06	-41.89
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004997015	0	41	0.0	-48.12	331.84	-0.97	-49.09
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004997016	0	37	0.0	-68.87	325.12	-3.64	-72.51
COCCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004997016	1	37	0.0	-84.98	325.03	-3.64	-88.62
COCCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004997017	0	43	0.0	-37.96	343.48	0.81	-37.15
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004997019	0	42	0.0	-40.32	333.78	-0.72	-41.04
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004997020	0	42	0.0	-41.67	336.69	-0.82	-42.49
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004997021	0	43	0.0	-37.93	343.47	0.81	-37.12
COCCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004997022	0	41	0.0	-47.69	339.06	0.04	-47.65
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004997023	0	45	0.0	-43.25	358.56	-0.22	-43.47
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004997024	0	43	0.0	-65.76	343.18	0.52	-65.24
COCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004997026	0	41	0.0	-66.36	336.34	0.34	-66.02
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004997027	0	41	0.0	-44.30	326.47	-2.84	-47.14
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004997028	0	39	0.0	-41.79	320.04	-1.33	-43.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004997029	0	39	0.0	-41.77	320.04	-1.33	-43.10
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004997030	0	40	0.0	-50.83	327.69	-1.21	-52.04
COCCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004997031	0	39	0.0	-73.92	329.01	-3.35	-77.27
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004997035	1	39	0.0	-44.78	323.95	-1.41	-46.19
COCCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004997036	0	43	0.0	-54.33	341.56	0.14	-54.19
COCCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004997037	0	39	0.0	-67.63	324.04	-1.55	-69.18
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004997038	0	40	0.0	-48.40	327.76	-0.72	-49.12
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004997039	0	34	0.0	-62.89	294.79	-2.20	-65.09
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004997040	0	41	0.0	-57.47	333.52	-0.87	-58.34
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004997041	0	41	0.0	-70.90	332.72	0.21	-70.69
COCCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004997042	0	41	0.0	-68.68	338.87	-2.77	-71.45
COCCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004997043	0	41	0.0	-68.90	331.66	0.53	-68.37
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004997044	0	40	0.0	-67.10	329.37	-1.25	-68.35
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004997045	0	41	0.0	-68.67	339.78	-0.34	-69.01
COCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004997046	0	43	0.0	-54.06	342.75	0.16	-53.90
COCCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004997047	0	43	0.0	-65.77	347.56	-0.61	-66.38
COCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004997048	0	41	0.0	-54.54	332.78	0.16	-54.38
COCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004997049	0	41	0.0	-55.46	337.38	0.23	-55.23
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004997050	0	40	0.0	-77.55	336.30	-1.01	-78.56
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004997051	0	40	0.0	-69.11	337.30	-0.95	-70.06
COCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004997052	0	38	0.0	-75.84	321.81	-1.00	-76.84
COCCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004997053	0	38	0.0	-58.06	317.01	-0.32	-58.38
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004997054	1	41	0.0	-39.69	333.95	-1.33	-41.02
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004997055	0	41	0.0	-41.19	329.36	0.32	-40.87
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004997056	0	40	0.0	-57.73	327.99	-0.24	-57.97
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004997057	0	36	0.0	-61.33	322.53	-3.98	-65.31
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004997058	0	36	0.0	-69.38	319.29	-3.88	-73.26
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004997059	0	36	0.0	-54.93	315.77	-3.03	-57.96
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004997060	0	35	0.0	-79.41	314.40	-4.46	-83.87
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997062	1	35	0.0	-57.65	310.91	-4.47	-62.12
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997064	0	32	0.0	-56.36	293.09	-3.92	-60.28
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997066	0	35	0.0	-69.08	314.65	-3.38	-72.46
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997067	0	35	0.0	-55.53	310.05	-4.43	-59.96
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004997068	0	36	0.0	-67.99	315.15	-3.24	-71.23
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004997069	0	36	0.0	-53.08	324.76	-2.37	-55.45
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997071	0	35	0.0	-55.25	309.97	-3.40	-58.65
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004997072	0	36	0.0	-55.05	315.08	-3.04	-58.09
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997074	0	35	0.0	-55.13	314.77	-3.08	-58.21
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004997075	0	36	0.0	-79.38	319.27	-4.05	-83.43
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997076	0	35	0.0	-55.25	309.98	-3.40	-58.65
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997077	0	35	0.0	-74.61	310.30	-4.57	-79.18
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997078	0	35	0.0	-55.48	310.06	-4.43	-59.91
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997079	0	35	0.0	-55.45	310.06	-4.43	-59.88
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004997080	1	36	0.0	-66.31	316.64	-3.92	-70.23
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997081	1	35	0.0	-57.65	310.91	-4.47	-62.12
CC1(C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)C[NH2+]C1	REAL250004997082	0	36	0.0	-68.35	317.66	-3.53	-71.88
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997083	0	34	0.0	-57.21	320.52	-2.59	-59.80
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004997084	0	36	0.0	-79.32	319.28	-4.05	-83.37
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004997085	1	36	0.0	-57.97	321.61	-3.58	-61.55
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997086	0	35	0.0	-55.23	309.98	-3.41	-58.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)CC1	REAL250004997087	0	36	0.0	-64.23	322.88	-2.92	-67.15
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004997088	0	34	0.0	-80.82	310.11	-3.32	-84.14
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004997093	0	33	0.0	-76.57	303.25	-4.51	-81.08
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1Cl	REAL250004997094	0	33	0.0	-68.43	297.70	0.15	-68.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1Cl	REAL250004997095	1	30	0.0	-47.65	275.38	-0.59	-48.24
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997096	1	33	0.0	-46.12	294.22	0.13	-45.99
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997098	0	30	0.0	-44.78	276.39	0.69	-44.09
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997100	0	33	0.0	-57.55	297.95	1.24	-56.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1Cl	REAL250004997101	0	33	0.0	-44.91	293.35	0.22	-44.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1Cl	REAL250004997102	1	30	0.0	-47.62	275.39	-0.61	-48.23
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997103	0	33	0.0	-43.66	293.29	1.18	-42.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1Cl	REAL250004997104	1	30	0.0	-47.73	275.77	-0.68	-48.41
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997105	0	33	0.0	-43.31	298.07	1.54	-41.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997106	0	33	0.0	-43.69	293.27	1.21	-42.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1Cl	REAL250004997107	0	33	0.0	-63.36	293.59	0.05	-63.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1Cl	REAL250004997108	0	33	0.0	-44.91	293.35	0.22	-44.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1Cl	REAL250004997109	0	33	0.0	-45.34	293.35	0.22	-45.12
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997110	1	33	0.0	-46.43	294.23	0.13	-46.30
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997111	0	33	0.0	-43.79	293.28	1.19	-42.60
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1Cl	REAL250004997115	0	31	0.0	-64.98	286.55	0.11	-64.87
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004997116	0	35	0.0	-67.82	314.88	-0.81	-68.63
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004997117	1	32	0.0	-48.11	292.94	-1.63	-49.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997118	1	35	0.0	-46.55	311.39	-0.82	-47.37
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997120	0	32	0.0	-45.21	293.56	-0.27	-45.48
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997122	0	35	0.0	-57.32	315.12	0.28	-57.04
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004997123	0	35	0.0	-45.26	310.53	-0.74	-46.00
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004997124	1	32	0.0	-47.84	292.55	-1.56	-49.40
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997125	0	35	0.0	-43.97	310.47	0.23	-43.74
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004997126	1	32	0.0	-48.07	292.94	-1.63	-49.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997127	0	35	0.0	-43.57	315.25	0.58	-42.99
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997128	0	35	0.0	-43.97	310.45	0.23	-43.74
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004997129	0	35	0.0	-63.06	310.78	-0.92	-63.98
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004997130	0	35	0.0	-45.23	310.54	-0.74	-45.97
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004997131	0	35	0.0	-45.26	310.54	-0.74	-46.00
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997132	1	35	0.0	-46.45	311.41	-0.82	-47.27
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997133	0	35	0.0	-43.97	310.45	0.23	-43.74
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004997136	0	33	0.0	-64.84	303.74	-0.85	-65.69
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997137	0	36	0.0	-64.99	317.09	1.08	-63.91
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997138	1	33	0.0	-45.33	295.15	0.26	-45.07
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997139	1	36	0.0	-43.82	313.60	1.07	-42.75
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997141	0	33	0.0	-42.44	295.78	1.60	-40.84
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997143	0	36	0.0	-54.50	317.33	2.16	-52.34
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997144	0	36	0.0	-42.17	312.74	1.11	-41.06
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997145	1	33	0.0	-45.34	295.15	0.26	-45.08
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997146	0	36	0.0	-41.26	312.66	2.14	-39.12
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997147	1	33	0.0	-45.03	294.76	0.33	-44.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997148	0	36	0.0	-40.86	317.46	2.46	-38.40
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997149	0	36	0.0	-41.29	312.66	2.14	-39.15
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997150	0	36	0.0	-60.22	312.99	0.97	-59.25
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997151	0	36	0.0	-42.14	312.74	1.11	-41.03
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997152	0	36	0.0	-42.14	312.73	1.11	-41.03
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997153	1	36	0.0	-43.83	313.60	1.07	-42.76
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997154	0	35	0.0	-42.90	323.21	2.95	-39.95
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997155	0	36	0.0	-41.27	312.66	2.14	-39.13
O=C([N-]S(=O)(=O)CCC1=CC=C(F)C=C1)C1=CC[NH2+]C1	REAL250004997156	0	35	0.0	-64.98	312.79	2.22	-62.76
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997160	0	34	0.0	-62.03	305.94	1.04	-60.99
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997161	1	33	0.0	-44.86	305.47	0.71	-44.15
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997163	0	33	0.0	-41.90	306.10	2.06	-39.84
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997164	1	33	0.0	-44.90	305.47	0.71	-44.19
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997165	1	33	0.0	-44.54	305.08	0.78	-43.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004997166	1	36	0.0	-45.02	301.41	-2.72	-47.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004997167	1	36	0.0	-45.32	301.41	-2.72	-48.04
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997168	0	36	0.0	-43.13	301.86	-2.33	-45.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004997169	0	34	0.0	-41.33	287.36	-1.76	-43.09
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997170	0	36	0.0	-43.22	301.85	-2.33	-45.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004997171	0	38	0.0	-72.03	307.50	-1.69	-73.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004997172	0	37	0.0	-39.11	303.76	-0.96	-40.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004997173	0	35	0.0	-71.53	298.23	-2.26	-73.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCCC1	REAL250004997174	0	37	0.0	-47.14	300.77	-1.14	-48.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004997175	0	35	0.0	-46.85	291.11	-1.36	-48.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004997177	0	32	0.0	-48.03	277.43	-2.29	-50.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004997178	0	35	0.0	-45.84	292.46	-1.69	-47.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004997179	0	38	0.0	-64.98	309.23	-0.76	-65.74
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997180	1	34	0.0	-46.68	297.07	-2.65	-49.33
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997181	0	39	0.0	-43.22	323.32	-1.55	-44.77
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997182	0	39	0.0	-43.36	323.35	-1.55	-44.91
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004997183	0	37	0.0	-59.25	310.18	-0.97	-60.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004997184	0	34	0.0	-55.98	284.83	-2.19	-58.17
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004997185	0	35	0.0	-71.10	292.08	-1.15	-72.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004997186	0	33	0.0	-67.57	279.93	-3.31	-70.88
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997187	0	39	0.0	-50.01	310.10	-2.59	-52.60
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004997188	0	37	0.0	-52.35	303.24	-1.81	-54.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004997189	1	37	0.0	-57.51	326.60	-1.91	-59.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004997190	0	31	0.0	-49.19	274.38	-3.45	-52.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004997191	0	33	0.0	-60.83	274.63	-3.54	-64.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004997192	0	32	0.0	-77.37	282.05	-2.95	-80.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004997193	0	34	0.0	-46.15	289.04	-2.47	-48.62
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004997194	0	39	0.0	-43.47	300.01	-2.08	-45.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004997195	1	34	0.0	-52.48	305.11	-2.69	-55.17
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004997196	0	37	0.0	-67.28	302.70	-2.29	-69.57
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004997197	0	38	0.0	-49.02	315.46	-0.74	-49.76
CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC[NH2+]1	REAL250004997198	0	37	0.0	-44.73	301.69	-0.83	-45.56
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C1	REAL250004997199	0	34	0.0	-60.08	292.56	-1.74	-61.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004997200	0	31	0.0	-76.11	287.00	-3.59	-79.70
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997202	0	34	0.0	-69.07	292.23	-3.85	-72.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004997203	0	34	0.0	-61.25	293.42	-2.67	-63.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004997204	0	35	0.0	-81.29	303.17	-2.22	-83.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004997205	1	38	0.0	-47.60	316.63	-1.57	-49.17
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004997206	0	36	0.0	-79.57	314.62	-0.59	-80.16
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997207	0	37	0.0	-56.58	303.75	-1.31	-57.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004997208	0	34	0.0	-70.20	292.29	-2.77	-72.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004997209	0	34	0.0	-52.65	290.81	-2.01	-54.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004997210	0	35	0.0	-51.31	294.64	-4.75	-56.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004997212	0	34	0.0	-40.45	282.86	-2.73	-43.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004997213	0	37	0.0	-67.49	306.46	-2.32	-69.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004997214	0	37	0.0	-47.18	295.58	-2.26	-49.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004997215	0	37	0.0	-58.02	299.90	-2.51	-60.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004997216	0	37	0.0	-68.02	307.23	-2.19	-70.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004997217	0	37	0.0	-62.49	306.80	-1.26	-63.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004997218	0	31	0.0	-57.47	271.13	-3.32	-60.79
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004997219	0	36	0.0	-59.03	297.77	-1.22	-60.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004997220	0	38	0.0	-37.68	319.08	-0.38	-38.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004997221	0	38	0.0	-48.30	313.87	-1.43	-49.73
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004997222	0	35	0.0	-62.13	293.56	-3.24	-65.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004997223	0	32	0.0	-43.73	278.25	-1.82	-45.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004997224	0	38	0.0	-70.70	320.67	-0.61	-71.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004997225	0	32	0.0	-46.02	274.02	-3.50	-49.52
CC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)OC(C[NH3+])=C1	REAL250004997227	0	34	0.0	-78.36	304.55	-2.90	-81.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004997228	0	34	0.0	-47.14	298.84	-3.47	-50.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004997229	0	37	0.0	-53.47	319.85	-0.48	-53.95
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004997230	0	38	0.0	-58.14	317.26	-0.66	-58.80
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004997231	1	30	0.0	-57.33	277.62	-7.10	-64.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004997232	0	31	0.0	-59.38	282.57	-3.21	-62.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004997233	0	38	0.0	-56.95	309.38	-1.06	-58.01
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997234	0	38	0.0	-60.53	323.22	-0.74	-61.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004997235	0	32	0.0	-41.29	271.63	-2.05	-43.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004997236	0	37	0.0	-53.86	307.34	-1.39	-55.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004997237	0	35	0.0	-36.99	281.54	-0.92	-37.91
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004997238	0	35	0.0	-58.33	287.73	-1.87	-60.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004997239	0	35	0.0	-45.89	292.67	-1.17	-47.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004997240	0	31	0.0	-42.13	268.75	-2.59	-44.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004997241	0	34	0.0	-64.93	285.84	-1.97	-66.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004997244	0	34	0.0	-84.66	303.76	-1.67	-86.33
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004997245	0	34	0.0	-60.10	285.72	-1.98	-62.08
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004997246	1	33	0.0	-46.04	277.57	-3.37	-49.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004997247	1	36	0.0	-47.01	300.46	-2.46	-49.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004997248	0	33	0.0	-70.69	287.75	-3.18	-73.87
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997251	0	39	0.0	-44.63	315.36	-0.96	-45.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004997253	0	39	0.0	-74.57	330.75	-1.61	-76.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004997255	1	34	0.0	-51.07	286.65	-2.90	-53.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004997256	0	34	0.0	-75.74	303.76	-1.68	-77.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004997257	0	36	0.0	-72.50	309.25	-2.39	-74.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004997262	0	37	0.0	-63.15	303.50	-1.23	-64.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004997263	0	32	0.0	-43.06	276.95	-1.91	-44.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004997264	1	34	0.0	-48.59	287.32	-2.41	-51.00
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997265	1	36	0.0	-46.88	299.45	-2.66	-49.54
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004997266	0	31	0.0	-54.82	266.96	-2.74	-57.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004997267	0	38	0.0	-63.27	314.03	-0.67	-63.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004997268	0	31	0.0	-65.87	282.17	-6.90	-72.77
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004997269	0	36	0.0	-62.75	299.25	-4.08	-66.83
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004997270	0	34	0.0	-42.33	298.30	-1.02	-43.35
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004997271	0	37	0.0	-60.10	299.92	-2.48	-62.58
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004997272	0	34	0.0	-52.21	298.16	-1.32	-53.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004997274	0	33	0.0	-40.41	283.79	-2.07	-42.48
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004997275	0	36	0.0	-52.31	305.34	-1.50	-53.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004997276	0	31	0.0	-40.33	276.61	-1.87	-42.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004997277	0	34	0.0	-40.75	285.82	-1.71	-42.46
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997278	1	34	0.0	-48.68	307.48	-2.75	-51.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004997279	1	33	0.0	-45.68	277.94	-3.36	-49.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004997280	0	31	0.0	-43.07	269.93	-2.64	-45.71
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004997282	0	34	0.0	-40.95	285.84	-1.71	-42.66
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997283	1	34	0.0	-49.02	307.50	-2.75	-51.77
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004997284	1	33	0.0	-45.63	278.85	-3.04	-48.67
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997285	1	36	0.0	-45.86	296.88	-2.41	-48.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004997286	0	32	0.0	-69.30	279.54	-1.94	-71.24
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004997287	0	34	0.0	-40.86	287.14	-1.70	-42.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004997288	0	32	0.0	-62.78	277.91	-3.15	-65.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004997289	0	31	0.0	-65.71	271.06	-3.55	-69.26
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997290	1	33	0.0	-45.62	284.26	-3.21	-48.83
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004997291	1	29	0.0	-41.68	268.68	-2.74	-44.42
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997292	1	34	0.0	-48.07	296.44	-4.91	-52.98
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997293	1	36	0.0	-45.62	305.76	-2.43	-48.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004997295	0	37	0.0	-65.41	303.47	-1.25	-66.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004997296	0	37	0.0	-54.19	299.56	-1.57	-55.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004997297	0	37	0.0	-44.56	299.52	-1.33	-45.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004997298	0	34	0.0	-53.31	285.98	-2.24	-55.55
CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC[NH2+]C1	REAL250004997299	0	37	0.0	-49.82	299.73	-1.02	-50.84
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004997301	0	37	0.0	-75.88	306.42	-2.31	-78.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004997302	0	37	0.0	-59.57	299.88	-2.48	-62.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004997303	0	36	0.0	-41.63	294.09	-2.47	-44.10
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004997305	1	31	0.0	-49.54	268.46	-3.40	-52.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004997306	1	32	0.0	-40.84	278.82	-4.14	-44.98
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004997307	0	34	0.0	-44.98	286.25	-1.98	-46.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004997308	0	35	0.0	-41.37	294.86	-3.35	-44.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004997309	1	32	0.0	-40.92	276.96	-4.10	-45.02
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004997311	0	31	0.0	-62.02	278.55	-4.28	-66.30
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004997312	0	36	0.0	-62.40	300.35	-3.00	-65.40
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004997313	0	33	0.0	-64.25	284.22	-3.23	-67.48
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC[NH2+]1	REAL250004997314	0	38	0.0	-45.93	316.26	-0.50	-46.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004997315	0	37	0.0	-39.80	297.50	-1.19	-40.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004997316	0	33	0.0	-41.99	277.11	-3.28	-45.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004997318	0	31	0.0	-78.07	286.69	-3.58	-81.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004997319	0	35	0.0	-44.86	292.39	-1.80	-46.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004997320	0	31	0.0	-55.47	273.11	-2.71	-58.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004997321	0	36	0.0	-60.52	298.80	-4.38	-64.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004997322	0	34	0.0	-42.11	287.66	-2.15	-44.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004997325	0	35	0.0	-59.45	297.79	-1.60	-61.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004997327	0	36	0.0	-68.19	291.20	-2.75	-70.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004997328	0	35	0.0	-64.96	296.90	-1.31	-66.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004997329	0	31	0.0	-54.44	269.51	-3.03	-57.47
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997330	0	31	0.0	-61.98	277.07	-4.55	-66.53
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997331	0	29	0.0	-44.11	272.37	-2.08	-46.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004997332	0	38	0.0	-46.05	315.01	0.40	-45.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004997333	0	32	0.0	-68.02	294.10	-4.47	-72.49
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004997337	0	38	0.0	-60.41	317.63	-3.02	-63.43
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997338	1	39	0.0	-44.97	319.64	-2.05	-47.02
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004997339	0	36	0.0	-41.74	305.91	-1.14	-42.88
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004997340	0	34	0.0	-46.97	284.44	-1.75	-48.72
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997341	0	33	0.0	-40.91	283.50	-2.09	-43.00
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997342	0	36	0.0	-40.63	305.00	-1.32	-41.95
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004997343	0	34	0.0	-38.80	293.50	-1.36	-40.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004997344	0	35	0.0	-68.72	297.77	-2.62	-71.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004997345	0	37	0.0	-43.71	295.96	-1.16	-44.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004997346	0	33	0.0	-84.45	303.32	-5.29	-89.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004997347	0	34	0.0	-64.00	287.26	-1.93	-65.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004997348	0	32	0.0	-62.70	277.87	-3.15	-65.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004997350	0	34	0.0	-45.32	286.72	-2.78	-48.10
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004997351	0	35	0.0	-46.51	291.90	-3.52	-50.03
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004997352	1	34	0.0	-45.77	294.20	-2.42	-48.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004997353	0	37	0.0	-65.08	309.66	-1.19	-66.27
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997355	1	37	0.0	-46.27	318.57	-1.87	-48.14
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004997356	0	32	0.0	-63.03	277.90	-3.15	-66.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004997357	0	39	0.0	-41.52	310.42	-2.10	-43.62
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004997358	0	37	0.0	-51.20	299.51	-1.49	-52.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004997359	1	34	0.0	-46.56	290.64	-2.64	-49.20
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997360	0	33	0.0	-56.28	283.89	-2.20	-58.48
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997362	0	33	0.0	-42.17	280.63	-2.21	-44.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004997363	0	31	0.0	-64.48	270.50	-3.58	-68.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004997364	0	37	0.0	-47.48	298.58	-1.17	-48.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004997365	0	33	0.0	-62.04	278.44	-3.45	-65.49
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004997367	0	34	0.0	-44.78	295.17	-1.56	-46.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004997368	0	37	0.0	-68.11	298.93	-1.55	-69.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004997369	0	37	0.0	-41.66	307.15	-1.18	-42.84
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004997370	0	37	0.0	-55.08	296.85	-1.43	-56.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004997371	0	33	0.0	-67.74	299.09	-3.52	-71.26
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997372	0	36	0.0	-65.58	309.49	-1.30	-66.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004997375	1	39	0.0	-45.74	323.33	-1.91	-47.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004997376	0	37	0.0	-63.29	307.19	-2.25	-65.54
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004997377	0	38	0.0	-39.60	302.50	-0.80	-40.40
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004997378	0	39	0.0	-41.57	310.38	-2.10	-43.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004997379	1	29	0.0	-40.18	266.80	-2.72	-42.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004997380	0	34	0.0	-43.39	288.44	-2.02	-45.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004997382	1	37	0.0	-51.05	306.49	-2.23	-53.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004997383	1	35	0.0	-53.30	290.59	-4.38	-57.68
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997384	0	39	0.0	-42.93	315.02	-1.95	-44.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004997386	0	32	0.0	-41.10	273.94	-5.32	-46.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004997387	1	33	0.0	-57.64	285.72	-3.63	-61.27
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997388	0	34	0.0	-41.92	294.78	-4.77	-46.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004997389	0	35	0.0	-58.10	294.59	-1.22	-59.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004997390	1	31	0.0	-47.99	270.31	-3.26	-51.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004997391	1	37	0.0	-51.80	300.81	-2.27	-54.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004997392	0	37	0.0	-58.36	302.16	-1.79	-60.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004997393	0	33	0.0	-44.27	294.58	-5.03	-49.30
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004997394	0	33	0.0	-75.29	298.78	-3.49	-78.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004997396	0	35	0.0	-73.85	298.51	-3.49	-77.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004997397	0	33	0.0	-67.36	283.43	-3.45	-70.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004997398	0	38	0.0	-54.00	311.74	-1.16	-55.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004997399	0	37	0.0	-58.47	311.99	-0.96	-59.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004997400	0	31	0.0	-47.84	272.68	-2.10	-49.94
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997401	1	36	0.0	-45.61	305.76	-2.43	-48.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004997405	0	33	0.0	-44.74	284.21	-4.11	-48.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004997406	0	34	0.0	-68.06	288.20	-2.95	-71.01
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004997407	0	29	0.0	-64.60	261.96	-2.84	-67.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004997409	0	32	0.0	-63.67	277.15	-1.92	-65.59
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997410	1	31	0.0	-43.14	277.08	-3.46	-46.60
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004997412	0	38	0.0	-43.59	298.16	-1.64	-45.23
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004997414	0	34	0.0	-59.47	287.55	-2.03	-61.50
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004997415	0	35	0.0	-68.21	303.28	-2.21	-70.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004997416	0	38	0.0	-59.49	318.12	-0.77	-60.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004997417	0	38	0.0	-43.52	302.04	-1.05	-44.57
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004997418	0	31	0.0	-53.11	283.06	-3.65	-56.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004997419	0	38	0.0	-40.54	309.96	-0.74	-41.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004997420	0	37	0.0	-48.47	300.35	-1.42	-49.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004997421	0	38	0.0	-39.77	319.15	-0.41	-40.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004997424	0	37	0.0	-43.72	295.98	-1.16	-44.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004997425	0	37	0.0	-59.99	306.55	-1.39	-61.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004997426	0	31	0.0	-73.57	289.28	-3.39	-76.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004997427	0	34	0.0	-42.10	287.66	-2.15	-44.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004997428	0	34	0.0	-42.21	291.84	-2.36	-44.57
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004997429	0	34	0.0	-41.96	295.72	-1.60	-43.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004997430	0	37	0.0	-46.05	302.36	-1.36	-47.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004997431	0	31	0.0	-50.60	281.44	-3.71	-54.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004997432	0	37	0.0	-40.32	307.12	-1.20	-41.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004997433	0	33	0.0	-52.10	298.94	-3.76	-55.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004997434	1	36	0.0	-47.48	292.44	-2.79	-50.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004997435	0	38	0.0	-41.70	314.83	-0.81	-42.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004997436	0	34	0.0	-53.15	291.62	-1.91	-55.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004997437	0	37	0.0	-45.24	299.61	-1.38	-46.62
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004997438	0	34	0.0	-66.51	299.51	-4.57	-71.08
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004997439	0	35	0.0	-43.68	297.56	-1.18	-44.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004997440	0	38	0.0	-44.60	305.60	-1.07	-45.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004997442	0	35	0.0	-67.75	303.24	-2.18	-69.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004997443	0	34	0.0	-65.76	295.19	-2.76	-68.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004997444	0	37	0.0	-71.65	314.08	-1.99	-73.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004997445	0	34	0.0	-73.03	292.33	-2.82	-75.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004997446	0	34	0.0	-54.26	286.53	-2.98	-57.24
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004997448	0	38	0.0	-54.65	321.72	-1.56	-56.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004997449	0	37	0.0	-38.34	306.82	-1.00	-39.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004997450	0	38	0.0	-42.98	301.64	-1.20	-44.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004997451	0	38	0.0	-66.62	309.31	-0.69	-67.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004997452	0	38	0.0	-62.00	314.84	-0.87	-62.87
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997453	0	36	0.0	-63.29	302.67	-2.42	-65.71
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004997454	0	34	0.0	-63.27	293.16	-2.52	-65.79
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997455	0	33	0.0	-53.26	288.18	-2.03	-55.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004997456	1	38	0.0	-49.37	306.14	-1.69	-51.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004997457	0	37	0.0	-67.49	306.46	-2.32	-69.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004997459	0	37	0.0	-55.24	305.36	-1.51	-56.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004997460	0	37	0.0	-41.52	308.21	-1.44	-42.96
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)CCC#N)C2	REAL250004998465	0	36	0.0	-71.13	312.13	-1.92	-73.05
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998467	1	30	0.0	-38.16	279.80	-2.14	-40.30
N#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004998468	0	38	0.0	-56.10	319.22	1.68	-54.42
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004998471	0	35	0.0	-58.27	307.85	0.11	-58.16
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCC#N)[NH2+]1	REAL250004998472	0	34	0.0	-36.29	290.70	0.68	-35.61
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004998473	0	35	0.0	-42.58	286.59	0.36	-42.22
N#CCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004998474	0	35	0.0	-65.68	290.35	1.41	-64.27
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004998476	0	35	0.0	-59.22	294.45	0.59	-58.63
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004998477	0	37	0.0	-58.96	322.01	1.25	-57.71
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004998478	1	35	0.0	-48.27	293.26	-0.07	-48.34
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004998479	0	34	0.0	-74.06	310.01	0.61	-73.45
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004998480	0	34	0.0	-64.81	290.33	-0.63	-65.44
CC1(C)C[NH2+]CC(CC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004998482	0	38	0.0	-68.42	316.65	0.30	-68.12
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1CC[NH2+]C1	REAL250004998483	0	34	0.0	-62.07	290.15	0.18	-61.89
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004998484	0	41	0.0	-52.43	326.10	2.44	-49.99
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998485	0	34	0.0	-40.27	292.00	0.16	-40.11
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998486	0	34	0.0	-39.35	292.10	0.24	-39.11
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004998487	0	32	0.0	-47.59	279.85	-2.50	-50.09
N#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004998488	0	39	0.0	-66.83	325.74	2.03	-64.80
N#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004998489	0	31	0.0	-67.59	283.84	-0.52	-68.11
CC1(C)[NH2+]CCC1C(F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998490	0	37	0.0	-54.90	307.78	0.66	-54.24
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998491	0	36	0.0	-53.55	299.80	0.06	-53.49
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1CCC[NH2+]1	REAL250004998492	0	37	0.0	-54.87	301.87	0.99	-53.88
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004998493	0	38	0.0	-39.23	314.73	1.60	-37.63
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004998494	1	34	0.0	-44.43	289.61	-0.22	-44.65
N#CCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004998495	0	35	0.0	-56.80	299.22	0.61	-56.19
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998496	1	37	0.0	-44.25	314.81	0.14	-44.11
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004998497	1	38	0.0	-46.15	317.23	0.99	-45.16
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004998498	0	38	0.0	-45.84	300.85	0.15	-45.69
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004998501	0	38	0.0	-54.31	319.98	0.53	-53.78
N#CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004998502	0	34	0.0	-46.51	288.22	0.16	-46.35
N#CCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004998503	0	38	0.0	-78.14	310.28	0.08	-78.06
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004998505	0	35	0.0	-41.75	293.50	1.02	-40.73
C[C@@]1(C(=O)[N-]S(=O)(=O)CCC#N)CC[C@@H]([NH3+])C1	REAL250004998506	0	34	0.0	-63.21	290.60	-0.77	-63.98
N#CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004998507	0	36	0.0	-66.36	297.87	1.40	-64.96
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998509	1	37	0.0	-45.85	322.43	-1.50	-47.35
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998510	1	34	0.0	-45.78	302.18	-2.26	-48.04
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998511	0	34	0.0	-40.19	291.99	0.18	-40.01
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004998512	1	38	0.0	-46.43	318.04	-1.52	-47.95
N#CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004998513	0	31	0.0	-56.29	284.17	-5.20	-61.49
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004998514	0	32	0.0	-63.73	283.97	-2.84	-66.57
N#CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004998515	0	41	0.0	-49.70	329.48	1.76	-47.94
N#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004998516	0	34	0.0	-62.65	287.36	0.40	-62.25
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998517	1	36	0.0	-40.95	296.43	-0.31	-41.26
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998518	0	35	0.0	-82.47	314.95	0.41	-82.06
N#CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004998520	0	31	0.0	-42.28	281.61	0.03	-42.25
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004998521	0	38	0.0	-51.40	305.10	0.09	-51.31
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004998522	0	34	0.0	-64.78	290.31	-0.63	-65.41
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998523	0	35	0.0	-70.75	298.81	-1.37	-72.12
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004998524	0	38	0.0	-57.17	308.15	0.95	-56.22
N#CCCS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004998526	0	41	0.0	-50.51	318.33	1.29	-49.22
CN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C2=C1CC[NH2+]C2	REAL250004998527	0	35	0.0	-68.25	309.78	-0.41	-68.66
N#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004998528	0	35	0.0	-75.64	318.93	0.40	-75.24
N#CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004998529	0	34	0.0	-59.82	291.49	0.45	-59.37
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004998530	0	37	0.0	-73.13	300.44	-0.17	-73.30
N#CCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004998531	0	35	0.0	-68.39	307.59	-1.84	-70.23
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004998535	0	30	0.0	-79.01	283.56	-1.89	-80.90
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004998536	0	35	0.0	-52.84	302.07	1.97	-50.87
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004998537	0	37	0.0	-50.15	322.18	1.87	-48.28
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004998538	0	38	0.0	-53.00	282.18	0.54	-52.46
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004998539	0	41	0.0	-52.69	314.22	1.49	-51.20
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C[C@@H]2O1	REAL250004998540	0	36	0.0	-36.55	304.93	-0.67	-37.22
N#CCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004998541	1	27	0.0	-79.43	265.06	-2.65	-82.08
N#CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004998542	1	38	0.0	-44.24	300.51	0.65	-43.59
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998543	0	37	0.0	-51.78	306.15	0.25	-51.53
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004998544	0	35	0.0	-56.79	292.72	1.08	-55.71
N#CCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004998546	0	35	0.0	-67.83	296.30	-1.15	-68.98
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004998547	0	35	0.0	-41.55	282.56	0.02	-41.53
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004998548	0	41	0.0	-75.86	334.24	1.02	-74.84
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004998549	0	38	0.0	-70.50	314.43	1.43	-69.07
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004998550	0	35	0.0	-57.80	305.00	-0.48	-58.28
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004998551	0	35	0.0	-41.07	297.19	1.70	-39.37
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004998554	1	38	0.0	-44.31	300.51	0.68	-43.63
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CCC#N)C([NH3+])C2	REAL250004998555	0	41	0.0	-57.03	316.58	0.78	-56.25
N#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004998556	1	32	0.0	-53.06	285.52	-0.37	-53.43
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004998558	0	34	0.0	-66.44	312.14	-1.25	-67.69
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC(C)=C1C[NH3+]	REAL250004998559	0	37	0.0	-84.43	321.57	1.03	-83.40
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998560	0	35	0.0	-60.78	302.00	-1.29	-62.07
N#CCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004998561	0	35	0.0	-68.84	303.11	-2.17	-71.01
N#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004998562	0	37	0.0	-47.66	321.09	1.91	-45.75
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998563	0	36	0.0	-41.98	302.70	-0.33	-42.31
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004998564	0	32	0.0	-46.59	276.05	-1.08	-47.67
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004998565	0	28	0.0	-66.12	269.31	-3.76	-69.88
N#CCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004998565	1	28	0.0	-81.60	269.21	-3.75	-85.35
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004998566	0	34	0.0	-36.67	287.66	0.70	-35.97
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004998567	0	35	0.0	-64.91	293.50	0.59	-64.32
N#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004998568	0	34	0.0	-36.63	287.65	0.70	-35.93
CC12CC(C(=O)[N-]S(=O)(=O)CCC#N)(C1)[NH2+]C2	REAL250004998569	0	32	0.0	-45.58	283.25	-0.07	-45.65
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998571	0	36	0.0	-41.97	302.75	-0.33	-42.30
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004998572	0	34	0.0	-48.21	287.31	0.40	-47.81
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004998573	0	38	0.0	-59.62	309.26	1.20	-58.42
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004998574	1	30	0.0	-49.50	286.26	-1.14	-50.64
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C(C[NH3+])S1	REAL250004998575	1	30	0.0	-75.49	290.92	-2.35	-77.84
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]C2	REAL250004998576	0	32	0.0	-63.14	280.53	0.22	-62.92
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC[NH2+]C1	REAL250004998577	0	35	0.0	-54.01	300.57	0.56	-53.45
CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]C1	REAL250004998578	0	37	0.0	-40.68	295.54	1.53	-39.15
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004998579	0	35	0.0	-42.52	297.68	1.33	-41.19
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004998580	0	32	0.0	-42.86	270.65	-2.95	-45.81
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1CC[NH2+]C1	REAL250004998582	0	37	0.0	-64.04	302.19	0.47	-63.57
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004998583	1	35	0.0	-44.98	296.55	0.44	-44.54
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004998584	1	32	0.0	-42.77	276.70	0.41	-42.36
N#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004998586	0	41	0.0	-42.91	318.06	1.92	-40.99
N#CCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004998587	0	30	0.0	-70.80	273.19	-3.46	-74.26
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004998590	0	35	0.0	-66.40	299.75	0.81	-65.59
N#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004998591	0	38	0.0	-55.15	306.17	1.42	-53.73
N#CCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004998592	0	30	0.0	-61.67	294.04	-2.18	-63.85
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004998593	1	27	0.0	-74.29	274.32	-2.86	-77.15
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998594	0	31	0.0	-66.31	287.10	-1.90	-68.21
N#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004998595	0	40	0.0	-52.79	326.25	1.52	-51.27
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998596	0	39	0.0	-51.34	313.99	0.55	-50.79
N#CCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004998598	0	38	0.0	-68.49	325.37	0.78	-67.71
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004998600	0	38	0.0	-69.15	314.13	1.46	-67.69
CC1(CC(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]C1	REAL250004998601	0	34	0.0	-51.86	285.74	0.02	-51.84
N#CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004998602	0	38	0.0	-69.26	321.61	1.85	-67.41
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998603	0	30	0.0	-64.99	268.22	-1.67	-66.66
N#CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004998604	0	30	0.0	-82.61	286.57	-1.88	-84.49
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004998605	0	33	0.0	-41.62	297.29	-1.00	-42.62
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004998606	0	32	0.0	-55.41	277.69	-0.98	-56.39
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998607	0	35	0.0	-56.54	305.35	0.12	-56.42
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004998608	0	32	0.0	-67.55	276.90	0.10	-67.45
N#CCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004998609	0	32	0.0	-65.82	283.05	-2.89	-68.71
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC([NH3+])CCO1	REAL250004998610	0	35	0.0	-57.12	295.81	-2.28	-59.40
N#CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004998611	0	35	0.0	-57.63	291.50	-0.01	-57.64
N#CCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004998612	0	32	0.0	-65.52	275.85	0.42	-65.10
N#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004998613	0	35	0.0	-53.07	292.76	0.64	-52.43
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004998614	0	32	0.0	-66.58	286.07	-0.44	-67.02
CC1(C)C[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998615	0	40	0.0	-60.24	314.46	1.22	-59.02
N#CCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004998616	0	35	0.0	-87.67	305.61	1.14	-86.53
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004998617	0	33	0.0	-43.89	281.44	-1.90	-45.79
COC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C1C[NH3+]	REAL250004998619	0	35	0.0	-76.60	315.69	-0.63	-77.23
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004998620	0	35	0.0	-61.68	296.78	-0.27	-61.95
N#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004998621	0	34	0.0	-58.98	293.11	0.48	-58.50
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004998622	0	35	0.0	-51.02	304.36	0.28	-50.74
N#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004998623	1	29	0.0	-67.36	273.57	-0.67	-68.03
N#CCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004998624	0	35	0.0	-64.59	298.98	-0.01	-64.60
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998625	0	34	0.0	-51.20	286.93	0.05	-51.15
CC1(C)COC(C(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]1	REAL250004998626	0	35	0.0	-56.93	298.21	-0.38	-57.31
N#CCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004998627	0	34	0.0	-62.85	291.74	-0.73	-63.58
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004998628	0	32	0.0	-52.42	276.97	0.04	-52.38
N#CCCS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004998629	0	31	0.0	-49.91	288.09	-0.19	-50.10
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004998630	0	35	0.0	-66.87	286.44	0.81	-66.06
N#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004998631	0	32	0.0	-52.55	281.56	0.12	-52.43
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004998632	0	34	0.0	-51.61	297.60	0.12	-51.49
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998633	0	37	0.0	-59.24	306.35	0.60	-58.64
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004998634	0	31	0.0	-74.15	280.45	-1.12	-75.27
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004998635	0	31	0.0	-66.28	281.81	-1.07	-67.35
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004998636	0	36	0.0	-57.11	307.24	0.17	-56.94
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004998637	0	31	0.0	-36.79	284.62	0.08	-36.71
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004998638	0	34	0.0	-39.48	299.31	-2.08	-41.56
N#CCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004998639	0	35	0.0	-49.92	291.73	-0.18	-50.10
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004998641	1	35	0.0	-45.10	295.67	-1.88	-46.98
N#CCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004998642	0	39	0.0	-77.21	323.87	-2.44	-79.65
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998644	1	32	0.0	-38.45	278.14	-1.44	-39.89
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004998645	0	36	0.0	-74.08	308.70	-1.97	-76.05
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004998646	0	32	0.0	-39.46	273.54	0.21	-39.25
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998647	0	35	0.0	-41.87	302.85	-1.09	-42.96
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998648	0	35	0.0	-40.31	306.31	-0.94	-41.25
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004998649	1	35	0.0	-46.73	294.37	0.57	-46.16
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004998650	0	31	0.0	-78.03	292.19	-2.08	-80.11
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998651	1	40	0.0	-50.01	319.38	-0.69	-50.70
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998652	1	40	0.0	-50.25	319.10	-0.69	-50.94
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998653	0	40	0.0	-46.34	320.48	-0.60	-46.94
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998654	0	38	0.0	-44.96	306.03	-0.02	-44.98
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998655	0	40	0.0	-45.86	320.47	-0.60	-46.46
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998656	0	41	0.0	-42.38	322.90	0.61	-41.77
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)[C@H]2C[C@H]21	REAL250004998657	0	39	0.0	-78.50	317.16	-0.48	-78.98
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004998658	0	41	0.0	-54.10	319.91	0.49	-53.61
O=C([N-]S(=O)(=O)CC1CCCO1)C12CCC1CC[NH2+]2	REAL250004998659	0	39	0.0	-53.64	310.40	0.26	-53.38
O=C([N-]S(=O)(=O)CC1CCCO1)C12CC(C1)C[NH2+]2	REAL250004998661	0	36	0.0	-54.05	296.59	-0.63	-54.68
O=C([N-]S(=O)(=O)CC1CCCO1)C12CCC(C[NH2+]1)C2	REAL250004998662	0	39	0.0	-50.28	311.24	0.01	-50.27
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998663	1	38	0.0	-50.00	315.69	-0.87	-50.87
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998664	0	43	0.0	-46.34	341.97	0.18	-46.16
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998665	0	43	0.0	-45.84	341.97	0.18	-45.66
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998666	0	41	0.0	-64.72	328.56	0.77	-63.95
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998667	0	38	0.0	-61.19	302.14	-0.53	-61.72
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CCC[NH2+]CC1	REAL250004998668	0	39	0.0	-78.99	310.65	0.65	-78.34
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998669	0	37	0.0	-72.99	298.54	-1.58	-74.57
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998670	0	43	0.0	-55.53	328.72	-0.80	-56.33
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998671	0	41	0.0	-63.36	322.07	-0.19	-63.55
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998672	0	35	0.0	-53.19	293.01	-1.71	-54.90
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998673	0	37	0.0	-45.43	296.92	-1.64	-47.07
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998674	0	36	0.0	-85.28	300.68	-1.14	-86.42
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998675	0	38	0.0	-50.50	308.14	-0.89	-51.39
CC(C)C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)[NH3+]	REAL250004998676	0	43	0.0	-47.68	327.70	-0.33	-48.01
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998677	1	38	0.0	-55.37	323.73	-0.91	-56.28
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998678	0	41	0.0	-78.54	320.41	-0.70	-79.24
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC[NH2+]1	REAL250004998679	0	41	0.0	-51.15	320.34	0.95	-50.20
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998680	0	38	0.0	-64.59	310.74	-0.01	-64.60
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CO1	REAL250004998681	0	35	0.0	-82.83	305.62	-1.80	-84.63
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998683	0	38	0.0	-61.45	309.66	-2.27	-63.72
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998684	0	38	0.0	-66.40	312.04	-0.93	-67.33
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CCCO3)(C1)C2	REAL250004998685	0	39	0.0	-89.47	321.79	-0.43	-89.90
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998686	0	41	0.0	-63.15	328.10	0.45	-62.70
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998687	0	38	0.0	-76.27	310.91	-1.00	-77.27
O=C([N-]S(=O)(=O)CC1CCCO1)C(F)C1CC[NH2+]C1	REAL250004998688	0	38	0.0	-55.23	308.64	-0.27	-55.50
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998689	0	39	0.0	-58.49	319.34	-2.93	-61.42
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998691	0	38	0.0	-43.04	301.50	-0.97	-44.01
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998692	0	41	0.0	-73.32	325.59	-0.68	-74.00
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998693	0	41	0.0	-50.62	315.29	-0.85	-51.47
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998694	0	41	0.0	-62.15	319.07	-0.90	-63.05
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998695	0	41	0.0	-74.35	326.55	-0.63	-74.98
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[NH2+]1	REAL250004998696	0	41	0.0	-68.16	326.34	0.33	-67.83
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998697	0	35	0.0	-61.58	290.30	-1.75	-63.33
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998698	0	39	0.0	-68.18	312.18	-1.59	-69.77
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004998699	0	36	0.0	-47.73	295.66	-0.12	-47.85
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998700	0	36	0.0	-50.80	292.60	-1.83	-52.63
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998702	0	41	0.0	-57.83	338.46	1.30	-56.53
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=CO1	REAL250004998703	1	34	0.0	-60.18	296.23	-5.35	-65.53
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1(F)F	REAL250004998704	0	35	0.0	-63.10	301.23	-1.49	-64.59
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004998705	0	36	0.0	-46.66	290.62	-0.51	-47.17
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998706	0	41	0.0	-59.08	326.17	0.36	-58.72
O=C([N-]S(=O)(=O)CC1CCCO1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004998707	0	39	0.0	-38.80	302.10	0.91	-37.89
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004998708	0	39	0.0	-64.37	304.79	-0.11	-64.48
O=C([N-]S(=O)(=O)CC1CCCO1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004998709	0	39	0.0	-52.92	311.68	0.65	-52.27
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC[NH2+]1	REAL250004998710	0	35	0.0	-46.22	286.07	-0.91	-47.13
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC[NH2+]CC1	REAL250004998711	0	38	0.0	-70.89	304.47	-0.21	-71.10
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998714	0	34	0.0	-71.01	284.86	-2.19	-73.20
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1	REAL250004998715	0	38	0.0	-92.57	322.38	0.10	-92.47
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC[NH2+]C1	REAL250004998716	0	38	0.0	-66.26	304.87	-0.34	-66.60
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998717	1	37	0.0	-49.67	296.18	-1.60	-51.27
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998718	1	40	0.0	-48.51	320.03	-0.94	-49.45
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998719	0	37	0.0	-76.60	306.36	-1.40	-78.00
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998721	1	34	0.0	-48.74	281.38	-2.21	-50.95
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998723	0	43	0.0	-45.64	337.99	0.81	-44.83
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998725	0	43	0.0	-81.09	349.36	0.16	-80.93
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004998727	1	38	0.0	-56.87	305.80	-1.26	-58.13
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998728	0	38	0.0	-82.08	322.38	0.10	-81.98
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998729	0	40	0.0	-78.60	327.86	-0.62	-79.22
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998734	0	41	0.0	-68.74	322.14	0.50	-68.24
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998735	0	34	0.0	-60.29	285.10	-1.11	-61.40
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004998736	0	36	0.0	-43.47	295.55	-0.18	-43.65
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998737	1	38	0.0	-53.26	307.37	-0.65	-53.91
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998738	0	34	0.0	-47.08	280.51	-2.16	-49.24
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998739	1	40	0.0	-52.88	318.05	-0.87	-53.75
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC[NH2+]C1	REAL250004998740	0	35	0.0	-62.62	286.59	-1.00	-63.62
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998741	0	35	0.0	-70.57	300.78	-5.12	-75.69
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998742	0	40	0.0	-68.20	317.86	-2.35	-70.55
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998743	0	38	0.0	-45.81	316.91	0.73	-45.08
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998744	0	41	0.0	-63.97	318.56	-0.74	-64.71
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998745	0	38	0.0	-56.86	316.78	0.46	-56.40
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998747	0	37	0.0	-44.00	302.40	-0.30	-44.30
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998748	0	40	0.0	-56.98	323.95	0.28	-56.70
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998749	0	35	0.0	-43.90	295.23	-0.11	-44.01
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1CCCC[NH2+]1	REAL250004998750	0	38	0.0	-44.68	304.97	-0.07	-44.75
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998751	1	38	0.0	-51.96	326.12	-0.97	-52.93
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998752	0	34	0.0	-46.27	280.44	-1.14	-47.41
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998753	1	37	0.0	-48.75	297.50	-1.25	-50.00
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CCC[NH2+]1	REAL250004998754	0	35	0.0	-47.25	286.73	-0.82	-48.07
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CCCC[NH2+]1	REAL250004998756	0	38	0.0	-45.03	304.90	-0.01	-45.04
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998757	1	38	0.0	-52.26	326.11	-0.97	-53.23
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998758	1	37	0.0	-49.65	296.20	-1.61	-51.26
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998759	1	40	0.0	-49.30	315.51	-0.63	-49.93
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004998760	0	36	0.0	-75.73	298.47	-0.15	-75.88
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998761	0	38	0.0	-44.45	305.75	0.04	-44.41
O=C([N-]S(=O)(=O)CC1CCCO1)C1C[NH2+]CCO1	REAL250004998762	0	36	0.0	-69.70	297.06	-1.64	-71.34
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998763	0	34	0.0	-45.91	285.23	-0.81	-46.72
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998764	0	35	0.0	-69.97	290.78	-2.07	-72.04
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998765	1	37	0.0	-49.22	302.88	-1.43	-50.65
O=C([N-]S(=O)(=O)CC1CCCO1)C1CSC[NH2+]1	REAL250004998766	1	33	0.0	-44.04	288.05	-1.05	-45.09
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998767	1	38	0.0	-51.50	315.05	-3.14	-54.64
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998768	0	34	0.0	-46.27	280.43	-1.14	-47.41
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998769	1	40	0.0	-49.24	324.37	-0.65	-49.89
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998771	0	41	0.0	-71.17	322.11	0.49	-70.68
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998772	0	34	0.0	-66.02	280.75	-2.30	-68.32
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[NH2+]CC1	REAL250004998773	0	41	0.0	-58.59	318.72	0.04	-58.55
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC[NH2+]C1	REAL250004998774	0	41	0.0	-48.13	318.13	0.41	-47.72
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[NH2+]C1	REAL250004998775	0	38	0.0	-59.06	305.16	-0.61	-59.67
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[NH2+]C1	REAL250004998776	0	41	0.0	-59.96	319.05	0.71	-59.25
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998777	0	34	0.0	-47.08	280.52	-2.16	-49.24
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998778	0	34	0.0	-46.63	280.52	-2.16	-48.79
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998779	0	41	0.0	-82.89	325.43	-0.52	-83.41
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998780	0	41	0.0	-64.94	318.53	-0.74	-65.68
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998781	0	40	0.0	-45.62	315.62	-0.84	-46.46
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004998783	1	35	0.0	-56.87	287.11	-1.81	-58.68
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC[NH2+]1	REAL250004998785	0	38	0.0	-51.06	304.90	-0.20	-51.26
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998786	0	39	0.0	-44.15	313.48	-1.62	-45.77
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998789	0	35	0.0	-66.91	297.17	-2.63	-69.54
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998790	0	40	0.0	-67.66	318.96	-1.22	-68.88
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998791	0	37	0.0	-70.05	302.83	-1.46	-71.51
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCCC[NH2+]1	REAL250004998792	0	41	0.0	-43.34	316.65	0.44	-42.90
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998793	0	37	0.0	-64.20	295.42	-1.90	-66.10
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004998794	0	35	0.0	-85.76	305.31	-1.80	-87.56
O=C([N-]S(=O)(=O)CC1CCCO1)C12CCC(CC1)[NH2+]2	REAL250004998795	0	39	0.0	-51.67	311.53	-0.14	-51.81
O=C([N-]S(=O)(=O)CC1CCCO1)C1(F)CC[NH2+]C1	REAL250004998796	0	35	0.0	-60.11	292.26	-1.08	-61.19
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998797	0	40	0.0	-66.18	317.93	-2.79	-68.97
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998798	1	34	0.0	-48.51	281.38	-2.20	-50.71
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998799	0	38	0.0	-44.61	306.28	-0.42	-45.03
O=C([N-]S(=O)(=O)CC1CCCO1)C1C[NH2+]CC12CC2	REAL250004998801	0	39	0.0	-64.33	316.94	0.04	-64.29
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998803	0	40	0.0	-73.79	309.81	-1.06	-74.85
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC12CC[NH2+]C2	REAL250004998804	0	39	0.0	-64.85	318.41	0.38	-64.47
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)C[NH2+]C1	REAL250004998805	0	35	0.0	-59.85	288.66	-1.40	-61.25
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998806	0	35	0.0	-70.46	291.91	-2.84	-73.30
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998807	0	33	0.0	-47.95	290.98	-0.32	-48.27
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998811	0	42	0.0	-66.81	336.24	-1.23	-68.04
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998812	1	43	0.0	-48.52	338.26	-0.28	-48.80
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998813	0	40	0.0	-45.16	324.52	0.63	-44.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004998814	0	38	0.0	-53.81	303.60	-0.11	-53.92
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998815	0	37	0.0	-44.62	302.11	-0.30	-44.92
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998816	0	40	0.0	-44.25	323.61	0.46	-43.79
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998817	0	38	0.0	-42.75	313.87	0.41	-42.34
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998818	0	39	0.0	-74.43	316.40	-0.94	-75.37
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998819	0	41	0.0	-62.07	321.35	0.23	-61.84
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998820	0	38	0.0	-69.46	305.88	-0.20	-69.66
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[NH2+]CCO1	REAL250004998821	0	36	0.0	-69.27	296.88	-1.48	-70.75
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004998823	0	38	0.0	-48.84	305.34	-1.06	-49.90
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)C[NH2+]CCO1	REAL250004998824	0	39	0.0	-50.03	310.51	-1.74	-51.77
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998825	1	38	0.0	-47.70	314.49	-0.71	-48.41
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998826	0	41	0.0	-70.82	328.31	0.58	-70.24
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998828	1	41	0.0	-49.03	337.19	-0.09	-49.12
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1C[NH2+]CCO1	REAL250004998829	0	36	0.0	-69.57	296.52	-1.50	-71.07
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998830	0	43	0.0	-44.70	329.02	-0.36	-45.06
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004998831	0	41	0.0	-60.50	318.65	0.14	-60.36
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCC1	REAL250004998832	1	38	0.0	-49.59	309.28	-0.87	-50.46
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998833	0	37	0.0	-61.09	302.50	-0.42	-61.51
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998835	0	37	0.0	-45.78	299.24	-0.46	-46.24
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998836	0	35	0.0	-69.37	289.11	-1.81	-71.18
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC[NH2+]1	REAL250004998837	0	41	0.0	-53.41	317.19	0.58	-52.83
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998838	0	37	0.0	-67.21	297.04	-1.67	-68.88
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998840	0	38	0.0	-47.15	313.83	0.13	-47.02
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC[NH2+]CC1	REAL250004998841	0	41	0.0	-75.20	315.70	0.27	-74.93
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998842	0	41	0.0	-45.22	326.29	0.47	-44.75
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCC[NH2+]C1	REAL250004998843	0	41	0.0	-59.82	315.47	0.35	-59.47
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CC=N1	REAL250004998844	0	37	0.0	-73.65	317.72	-1.74	-75.39
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998845	0	40	0.0	-71.47	328.10	0.48	-70.99
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998848	1	43	0.0	-49.42	341.94	-0.13	-49.55
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998849	0	41	0.0	-68.44	326.36	-0.62	-69.06
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998850	0	43	0.0	-44.28	329.03	-0.37	-44.65
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CSC[NH2+]1	REAL250004998851	1	33	0.0	-45.16	287.31	-0.95	-46.11
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998852	0	38	0.0	-48.17	301.88	-0.26	-48.43
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998854	1	41	0.0	-56.90	325.67	-0.61	-57.51
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCOC1	REAL250004998855	1	39	0.0	-55.84	309.39	-2.61	-58.45
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998856	0	43	0.0	-45.43	333.63	-0.21	-45.64
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998858	0	36	0.0	-43.01	292.63	-3.60	-46.61
O=C([N-]S(=O)(=O)CC1CCCO1)C1C2[NH2+]CCOC21	REAL250004998859	1	37	0.0	-62.49	304.37	-1.88	-64.37
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998860	0	38	0.0	-44.67	313.42	-3.03	-47.70
O=C([N-]S(=O)(=O)CC1CCCO1)C1C2CCC[NH2+]C21	REAL250004998861	0	39	0.0	-64.62	312.83	0.49	-64.13
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998862	1	35	0.0	-48.86	292.07	-1.31	-50.17
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998863	1	41	0.0	-58.03	319.43	-0.53	-58.56
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998864	0	41	0.0	-58.94	319.82	-0.16	-59.10
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998865	0	37	0.0	-81.01	317.40	-1.72	-82.73
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998866	1	39	0.0	-53.71	320.56	-2.87	-56.58
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998867	0	39	0.0	-80.81	317.69	-1.97	-82.78
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998868	0	37	0.0	-72.70	302.03	-1.67	-74.37
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998869	0	41	0.0	-64.16	328.77	0.85	-63.31
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998870	0	34	0.0	-46.29	280.44	-1.14	-47.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998871	0	35	0.0	-54.70	291.70	-0.34	-55.04
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998872	1	40	0.0	-48.88	324.38	-0.65	-49.53
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[C@H](O)C1	REAL250004998874	1	39	0.0	-55.49	314.88	-4.54	-60.03
O=C([N-]S(=O)(=O)CC1CCCO1)C12COC(C[NH2+]1)C2	REAL250004998876	0	37	0.0	-50.90	302.13	-2.38	-53.28
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998877	0	38	0.0	-71.67	306.62	-1.36	-73.03
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC[NH2+]C1	REAL250004998878	0	33	0.0	-71.53	280.60	-1.08	-72.61
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CCC[NH2+]C1	REAL250004998879	0	36	0.0	-71.10	295.78	-0.17	-71.27
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998880	1	35	0.0	-48.44	294.61	-1.66	-50.10
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1CCC[NH2+]C1	REAL250004998883	0	38	0.0	-62.44	304.48	-0.24	-62.68
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998884	0	39	0.0	-74.31	322.78	-0.73	-75.04
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=CO1	REAL250004998885	0	35	0.0	-56.31	301.72	-1.91	-58.22
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998886	0	41	0.0	-53.33	318.99	0.33	-53.00
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998887	1	39	0.0	-53.75	320.66	-2.88	-56.63
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998888	0	41	0.0	-47.38	315.51	0.37	-47.01
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998889	0	41	0.0	-67.04	325.71	0.26	-66.78
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998890	0	35	0.0	-79.67	307.89	-1.61	-81.28
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998891	0	38	0.0	-44.61	306.28	-0.41	-45.02
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998892	0	38	0.0	-45.38	310.45	-0.62	-46.00
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998893	0	38	0.0	-45.76	312.83	-0.08	-45.84
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C[NH2+]1	REAL250004998894	0	41	0.0	-47.10	319.24	0.61	-46.49
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)OC=C1	REAL250004998895	0	35	0.0	-53.44	300.05	-1.97	-55.41
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)[NH2+]C1	REAL250004998896	0	41	0.0	-44.31	326.27	0.43	-43.88
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998897	1	40	0.0	-53.50	311.05	-1.02	-54.52
O=C([N-]S(=O)(=O)CC1CCCO1)C1(CF)CC[NH2+]C1	REAL250004998898	0	38	0.0	-60.51	309.78	-0.29	-60.80
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)[NH2+]C1	REAL250004998899	0	41	0.0	-49.07	318.71	0.20	-48.87
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998900	0	38	0.0	-72.48	318.11	-2.79	-75.27
O=C([N-]S(=O)(=O)CC1CCCO1)C1[NH2+]CCC12CC2	REAL250004998901	0	39	0.0	-47.67	314.87	0.51	-47.16
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998903	0	39	0.0	-73.12	322.67	-0.79	-73.91
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998904	0	38	0.0	-72.32	313.80	-0.98	-73.30
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998905	0	41	0.0	-77.76	332.62	-0.21	-77.97
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998906	0	38	0.0	-79.07	310.95	-1.05	-80.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004998907	0	38	0.0	-60.23	305.69	-1.35	-61.58
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998908	1	37	0.0	-42.59	314.53	-2.06	-44.65
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)[NH2+]1	REAL250004998909	0	41	0.0	-42.33	326.00	0.64	-41.69
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998910	0	40	0.0	-68.84	321.29	-0.64	-69.48
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998911	0	38	0.0	-69.24	311.77	-0.74	-69.98
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998912	0	37	0.0	-57.90	306.79	-0.26	-58.16
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998913	0	41	0.0	-73.32	325.59	-0.68	-74.00
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC[NH2+]C1	REAL250004998915	0	41	0.0	-59.80	324.74	0.30	-59.50
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998916	0	41	0.0	-45.41	326.86	0.32	-45.09
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998917	0	41	0.0	-45.30	327.39	0.18	-45.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCO1	REAL250004998918	0	39	0.0	-54.43	313.84	-2.36	-56.79
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC=CC1	REAL250004998919	1	36	0.0	-55.12	297.75	-1.33	-56.45
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998920	0	34	0.0	-71.17	291.33	-2.14	-73.31
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998921	0	43	0.0	-60.86	334.05	0.13	-60.73
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCCC1	REAL250004998922	1	41	0.0	-52.55	320.06	-0.15	-52.70
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[C@@H]([NH3+])C1	REAL250004998924	0	41	0.0	-70.77	325.85	-0.86	-71.63
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998925	1	41	0.0	-51.49	336.90	-2.17	-53.66
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998926	0	41	0.0	-46.18	326.76	0.25	-45.93
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)CO1	REAL250004998927	0	39	0.0	-74.11	319.27	-2.93	-77.04
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998928	0	38	0.0	-57.36	319.59	0.30	-57.06
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998929	0	41	0.0	-71.08	322.62	0.32	-70.76
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998930	1	43	0.0	-46.92	330.75	-0.19	-47.11
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998931	0	41	0.0	-73.26	325.06	-0.54	-73.80
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998933	0	37	0.0	-87.80	318.30	-1.80	-89.60
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=NO1	REAL250004998935	1	34	0.0	-87.93	299.81	-2.57	-90.50
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998936	0	38	0.0	-64.63	307.22	-1.26	-65.89
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCO3)C[C@@H]12	REAL250004998938	0	36	0.0	-72.77	302.49	-1.18	-73.95
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998941	0	43	0.0	-45.86	337.64	-0.08	-45.94
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004998942	0	39	0.0	-52.20	311.16	-0.98	-53.18
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998943	0	35	0.0	-74.09	304.06	-3.67	-77.76
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=NN1	REAL250004998943	1	35	0.0	-90.57	303.96	-3.68	-94.25
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998944	0	41	0.0	-42.52	322.41	0.77	-41.75
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998946	0	40	0.0	-44.33	312.72	-0.75	-45.08
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998947	0	40	0.0	-44.74	313.12	-0.75	-45.49
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998948	0	41	0.0	-41.94	322.91	0.60	-41.34
CC12CC(C(=O)[N-]S(=O)(=O)CC3CCCO3)(C1)[NH2+]C2	REAL250004998949	0	39	0.0	-51.46	318.50	-0.22	-51.68
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998950	0	43	0.0	-46.32	337.62	-0.09	-46.41
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998951	0	41	0.0	-71.16	322.62	0.31	-70.85
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1CCCO1)C[NH2+]C2	REAL250004998953	0	39	0.0	-71.19	316.07	0.02	-71.17
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998954	0	39	0.0	-47.95	305.85	-2.88	-50.83
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998955	0	37	0.0	-46.24	298.98	-1.37	-47.61
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998956	0	37	0.0	-45.74	298.98	-1.37	-47.11
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998957	0	38	0.0	-58.98	305.88	-1.21	-60.19
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3CCCO3)(C1)OC2	REAL250004998958	0	37	0.0	-79.25	308.47	-3.50	-82.75
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998962	1	37	0.0	-48.93	302.88	-1.43	-50.36
CC1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CC[NH2+]C1	REAL250004998963	0	41	0.0	-59.14	320.46	0.11	-59.03
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998964	0	37	0.0	-73.93	306.51	-1.63	-75.56
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998965	0	38	0.0	-51.06	305.78	-0.89	-51.95
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998966	0	39	0.0	-61.77	312.67	-0.88	-62.65
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004998967	0	39	0.0	-76.56	312.23	0.25	-76.31
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)CO1	REAL250004998968	0	39	0.0	-74.67	318.07	-2.83	-77.50
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC[NH2+]CCC1	REAL250004998969	0	39	0.0	-74.69	310.59	0.50	-74.19
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC([NH3+])C1	REAL250004998970	0	38	0.0	-71.22	309.48	-1.38	-72.60
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998971	0	39	0.0	-73.74	318.71	-0.37	-74.11
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998972	0	41	0.0	-59.25	321.77	-0.03	-59.28
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004998973	0	41	0.0	-68.99	327.84	-0.83	-69.82
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC=CC1	REAL250004998974	0	39	0.0	-58.75	312.17	0.05	-58.70
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC[NH2+]C12CC2	REAL250004998975	0	39	0.0	-60.82	316.85	0.05	-60.77
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998976	0	38	0.0	-80.82	313.40	-1.06	-81.88
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998977	0	38	0.0	-74.08	316.23	-0.98	-75.06
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCO3)C[C@H]12	REAL250004998978	0	36	0.0	-81.65	300.73	-1.03	-82.68
O=C([N-]S(=O)(=O)CC1CCCO1)C1C=CC[NH2+]C1	REAL250004998979	0	36	0.0	-63.01	296.50	-0.50	-63.51
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998981	1	39	0.0	-44.02	313.41	-1.50	-45.52
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004998982	0	39	0.0	-45.63	308.72	0.15	-45.48
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C[NH2+]1	REAL250004998983	0	38	0.0	-62.83	306.90	-0.28	-63.11
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998984	0	33	0.0	-70.13	300.79	0.32	-69.81
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998985	1	30	0.0	-50.49	278.85	-0.49	-50.98
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998986	1	33	0.0	-48.05	297.30	0.32	-47.73
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998988	0	30	0.0	-47.11	279.48	0.85	-46.26
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998990	0	33	0.0	-59.60	301.03	1.41	-58.19
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998991	0	33	0.0	-46.17	296.44	0.35	-45.82
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998992	1	30	0.0	-50.48	278.85	-0.49	-50.97
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998993	0	33	0.0	-45.93	296.36	1.37	-44.56
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998994	1	30	0.0	-49.72	278.85	-0.49	-50.21
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998995	0	33	0.0	-45.75	301.16	1.70	-44.05
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998996	0	33	0.0	-46.03	296.36	1.37	-44.66
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998997	0	33	0.0	-65.37	296.68	0.21	-65.16
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998998	0	33	0.0	-46.11	296.44	0.35	-45.76
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998999	0	33	0.0	-47.63	296.44	0.35	-47.28
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004999000	1	33	0.0	-48.90	297.30	0.32	-48.58
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004999001	0	33	0.0	-46.07	296.36	1.38	-44.69
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004999005	0	31	0.0	-66.72	289.64	0.29	-66.43
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)CCC[NH3+])CC1	REAL250004999006	0	39	0.0	-68.71	319.71	-2.90	-71.61
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C(C)[NH3+])CC1	REAL250004999007	0	36	0.0	-49.37	295.64	-3.74	-53.11
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999008	1	39	0.0	-48.19	315.69	-2.96	-51.15
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999010	0	36	0.0	-47.02	296.66	-2.47	-49.49
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C2([NH3+])CC2)CC1	REAL250004999011	0	37	0.0	-55.67	306.43	-2.88	-58.55
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999012	0	39	0.0	-58.77	319.95	-1.82	-60.59
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])CC1	REAL250004999013	0	39	0.0	-47.02	313.61	-2.92	-49.94
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])CC1	REAL250004999014	0	36	0.0	-49.24	297.41	-3.74	-52.98
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999015	0	39	0.0	-45.81	313.55	-1.96	-47.77
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])CC1	REAL250004999016	0	36	0.0	-49.94	296.03	-3.81	-53.75
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999017	0	39	0.0	-45.58	320.08	-1.51	-47.09
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999018	0	39	0.0	-45.85	315.28	-1.86	-47.71
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])CC1	REAL250004999019	0	39	0.0	-64.22	313.85	-3.09	-67.31
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])CC1	REAL250004999020	0	39	0.0	-46.32	314.82	-2.88	-49.20
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])CC1	REAL250004999021	0	39	0.0	-46.31	315.35	-2.86	-49.17
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999022	1	39	0.0	-48.07	316.21	-2.93	-51.00
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999023	0	39	0.0	-45.79	315.29	-1.86	-47.65
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CC1	REAL250004999027	0	37	0.0	-66.30	308.55	-2.94	-69.24
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999028	1	30	0.0	-48.52	286.03	-0.12	-48.64
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999030	0	30	0.0	-45.66	286.65	1.22	-44.44
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999031	1	30	0.0	-48.38	285.65	-0.05	-48.43
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999032	1	30	0.0	-48.55	286.11	-0.12	-48.67
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999033	0	33	0.0	-65.31	305.91	0.75	-64.56
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999034	1	30	0.0	-45.40	283.59	-0.00	-45.40
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999035	1	33	0.0	-44.15	302.42	0.74	-43.41
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999037	0	30	0.0	-42.78	284.60	1.28	-41.50
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999039	0	33	0.0	-54.97	306.15	1.83	-53.14
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999040	0	33	0.0	-42.31	301.57	0.78	-41.53
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999041	1	30	0.0	-45.73	283.97	-0.07	-45.80
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999042	0	33	0.0	-41.60	301.48	1.80	-39.80
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999043	1	30	0.0	-45.42	283.58	-0.00	-45.42
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999044	0	33	0.0	-41.33	306.28	2.13	-39.20
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999045	0	33	0.0	-41.61	301.48	1.80	-39.81
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999046	0	33	0.0	-60.52	301.81	0.64	-59.88
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999047	0	33	0.0	-42.31	301.56	0.78	-41.53
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999048	0	33	0.0	-42.33	301.56	0.78	-41.55
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999049	1	33	0.0	-44.15	302.42	0.74	-43.41
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999050	0	33	0.0	-41.66	301.48	1.80	-39.86
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999054	0	31	0.0	-62.42	294.76	0.71	-61.71
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004999055	0	42	0.0	-70.60	345.67	2.16	-68.44
CC1=CC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=CC(C)=C1	REAL250004999056	0	40	0.0	-50.80	340.12	2.04	-48.76
CC1=CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=CC(C)=C1	REAL250004999057	0	42	0.0	-44.78	341.27	2.18	-42.60
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=CC(C)=C1	REAL250004999058	0	40	0.0	-59.54	336.89	2.14	-57.40
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004999059	0	40	0.0	-43.65	333.40	3.00	-40.65
CC1=CC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=CC(C)=C1	REAL250004999060	0	39	0.0	-68.55	331.99	1.55	-67.00
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004999061	1	36	0.0	-48.11	310.06	0.73	-47.38
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004999062	1	42	0.0	-47.17	343.72	2.15	-45.02
CC1=CC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])=CC(C)=C1	REAL250004999063	0	42	0.0	-73.99	353.49	2.34	-71.65
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999064	1	39	0.0	-46.49	328.51	1.54	-44.95
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999066	0	36	0.0	-45.15	310.68	2.08	-43.07
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999068	0	39	0.0	-57.79	332.24	2.63	-55.16
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004999069	0	39	0.0	-45.01	327.65	1.58	-43.43
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004999070	0	40	0.0	-57.10	332.74	2.76	-54.34
CC1=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=CC(C)=C1	REAL250004999071	0	42	0.0	-41.81	349.53	3.44	-38.37
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004999072	0	40	0.0	-41.75	342.35	3.64	-38.11
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004999073	1	36	0.0	-47.83	309.67	0.80	-47.03
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999074	0	39	0.0	-44.04	327.56	2.60	-41.44
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004999075	1	42	0.0	-46.73	344.62	2.49	-44.24
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004999076	0	40	0.0	-43.69	333.41	2.98	-40.71
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004999077	1	36	0.0	-47.81	309.67	0.80	-47.01
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004999078	1	42	0.0	-46.73	344.62	2.48	-44.25
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999079	0	39	0.0	-43.75	332.36	2.93	-40.82
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=CC(C)=C1	REAL250004999080	0	40	0.0	-68.44	336.82	1.97	-66.47
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999081	1	42	0.0	-46.93	350.01	2.31	-44.62
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999082	0	39	0.0	-44.05	327.57	2.60	-41.45
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004999083	0	39	0.0	-63.58	327.89	1.44	-62.14
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004999084	0	39	0.0	-44.96	327.65	1.58	-43.38
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004999085	0	39	0.0	-44.95	327.65	1.58	-43.37
CC1=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=CC(C)=C1	REAL250004999086	1	40	0.0	-52.77	334.23	2.08	-50.69
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004999087	0	42	0.0	-67.19	349.97	2.28	-64.91
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004999088	0	42	0.0	-61.79	342.56	1.84	-59.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999089	1	39	0.0	-46.52	328.51	1.54	-44.98
CC1=CC(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=CC(C)=C1	REAL250004999090	0	40	0.0	-56.89	335.25	2.48	-54.41
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999091	0	38	0.0	-45.73	338.11	3.42	-42.31
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999092	0	42	0.0	-42.42	349.25	3.44	-38.98
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999093	0	42	0.0	-58.67	349.63	3.32	-55.35
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999094	0	42	0.0	-45.15	343.82	3.30	-41.85
CC1=CC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=CC(C)=C1	REAL250004999095	0	40	0.0	-68.42	336.87	1.97	-66.45
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004999096	0	42	0.0	-64.70	344.18	2.07	-62.63
CC1=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=CC(C)=C1	REAL250004999097	1	40	0.0	-49.57	336.06	2.27	-47.30
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004999098	0	42	0.0	-70.24	349.17	2.07	-68.17
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999099	0	39	0.0	-44.05	327.56	2.60	-41.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC(C)=C2)CC1	REAL250004999100	0	40	0.0	-51.21	338.28	3.54	-47.67
CC1=CC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CC(C)=C1	REAL250004999101	0	38	0.0	-68.19	327.70	2.70	-65.49
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999102	1	40	0.0	-44.25	342.82	2.06	-42.19
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999103	0	42	0.0	-55.45	353.92	3.48	-51.97
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999106	0	42	0.0	-44.11	346.10	2.38	-41.73
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999107	0	42	0.0	-44.08	346.10	2.38	-41.70
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999109	1	42	0.0	-46.93	350.01	2.31	-44.62
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC(C)=C1	REAL250004999110	0	37	0.0	-65.35	320.85	1.51	-63.84
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999111	0	33	0.0	-71.34	299.81	0.28	-71.06
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999112	1	30	0.0	-50.41	277.87	-0.53	-50.94
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999113	1	33	0.0	-48.84	296.33	0.28	-48.56
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999115	0	30	0.0	-47.46	278.50	0.81	-46.65
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999117	0	33	0.0	-60.28	300.06	1.37	-58.91
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999118	0	33	0.0	-47.52	295.47	0.31	-47.21
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999119	1	30	0.0	-50.18	277.49	-0.46	-50.64
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999120	0	33	0.0	-46.40	295.39	1.33	-45.07
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999121	1	30	0.0	-50.18	277.48	-0.46	-50.64
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999122	0	33	0.0	-45.97	300.18	1.66	-44.31
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999123	0	33	0.0	-46.42	295.39	1.33	-45.09
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999124	0	33	0.0	-66.16	295.71	0.18	-65.98
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999125	0	33	0.0	-47.53	295.47	0.31	-47.22
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999126	0	33	0.0	-47.55	295.46	0.31	-47.24
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999127	1	33	0.0	-48.83	296.31	0.28	-48.55
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999128	0	33	0.0	-46.37	295.37	1.34	-45.03
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999132	0	31	0.0	-67.97	288.65	0.25	-67.72
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004999133	0	33	0.0	-67.53	292.96	0.50	-67.03
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004999134	1	30	0.0	-46.92	271.02	-0.32	-47.24
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999135	1	33	0.0	-45.84	289.47	0.49	-45.35
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999137	0	30	0.0	-44.05	271.64	1.04	-43.01
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999139	0	33	0.0	-56.74	293.20	1.58	-55.16
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004999140	0	33	0.0	-44.68	288.61	0.57	-44.11
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004999141	1	30	0.0	-46.92	271.02	-0.32	-47.24
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999142	0	33	0.0	-43.07	288.53	1.54	-41.53
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004999143	1	30	0.0	-46.83	270.66	-0.26	-47.09
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999144	0	33	0.0	-42.49	293.33	1.89	-40.60
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999145	0	33	0.0	-42.92	288.53	1.55	-41.37
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004999146	0	33	0.0	-62.35	288.85	0.39	-61.96
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004999147	0	33	0.0	-44.68	288.61	0.57	-44.11
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004999148	0	33	0.0	-43.85	288.61	0.57	-43.28
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999149	1	33	0.0	-45.21	289.47	0.49	-44.72
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999150	0	33	0.0	-42.92	288.53	1.55	-41.37
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004999154	0	31	0.0	-63.74	281.63	0.46	-63.28
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004999155	0	33	0.0	-68.00	300.38	0.23	-67.77
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004999156	1	30	0.0	-47.35	278.06	-0.51	-47.86
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999157	1	33	0.0	-45.84	296.90	0.22	-45.62
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999159	0	30	0.0	-44.45	279.07	0.77	-43.68
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999161	0	33	0.0	-57.28	300.62	1.32	-55.96
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004999162	0	33	0.0	-44.90	296.03	0.30	-44.60
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004999163	1	30	0.0	-47.33	278.06	-0.51	-47.84
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999164	0	33	0.0	-43.41	295.95	1.28	-42.13
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004999165	1	30	0.0	-47.21	278.06	-0.51	-47.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999166	0	33	0.0	-43.06	300.75	1.62	-41.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999167	0	33	0.0	-43.36	295.95	1.28	-42.08
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004999168	0	33	0.0	-62.98	296.28	0.14	-62.84
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004999169	0	33	0.0	-44.67	296.03	0.30	-44.37
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004999170	0	33	0.0	-44.90	296.03	0.30	-44.60
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999171	1	33	0.0	-46.12	296.89	0.22	-45.90
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999172	0	33	0.0	-43.47	295.95	1.29	-42.18
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004999176	0	31	0.0	-64.60	289.23	0.19	-64.41
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=NN1C	REAL250004999177	1	39	0.0	-49.01	321.01	-1.28	-50.29
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=NN1C	REAL250004999178	1	39	0.0	-51.23	321.56	-1.22	-52.45
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999179	0	39	0.0	-47.05	322.10	-1.14	-48.19
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=NN1C	REAL250004999180	0	37	0.0	-45.30	308.48	-0.51	-45.81
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999181	0	39	0.0	-45.64	323.51	-1.15	-46.79
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C=NN1C	REAL250004999182	0	38	0.0	-77.43	319.36	-1.02	-78.45
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C=NN1C	REAL250004999183	0	38	0.0	-51.52	313.60	-0.14	-51.66
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=NN1C	REAL250004999185	0	35	0.0	-52.90	297.67	-1.09	-53.99
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C=NN1C	REAL250004999186	0	38	0.0	-50.60	312.35	-0.45	-51.05
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999187	1	37	0.0	-49.06	317.31	-1.44	-50.50
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=NN1C	REAL250004999188	0	37	0.0	-60.87	303.23	-0.94	-61.81
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C=NN1C	REAL250004999189	0	38	0.0	-74.66	313.73	0.06	-74.60
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=NN1C	REAL250004999190	0	36	0.0	-71.02	300.16	-2.11	-73.13
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=NN1C	REAL250004999191	0	34	0.0	-53.39	294.64	-2.29	-55.68
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=NN1C	REAL250004999192	0	36	0.0	-45.90	295.17	-2.08	-47.98
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=NN1C	REAL250004999193	0	35	0.0	-82.09	303.72	-1.75	-83.84
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=NN1C	REAL250004999194	0	37	0.0	-49.94	309.29	-1.27	-51.21
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C=NN1C	REAL250004999195	1	37	0.0	-55.83	325.34	-1.49	-57.32
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)C1	REAL250004999196	0	37	0.0	-62.95	314.22	-0.56	-63.51
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C=NN1C	REAL250004999197	0	34	0.0	-79.46	308.66	-2.41	-81.87
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999199	0	37	0.0	-73.02	312.67	-2.73	-75.75
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=NN1C	REAL250004999200	0	37	0.0	-66.48	314.52	-1.44	-67.92
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C=NN1C	REAL250004999201	0	38	0.0	-86.07	324.26	-0.97	-87.04
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=NN1C	REAL250004999202	0	37	0.0	-74.53	313.95	-1.59	-76.12
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=NN1C	REAL250004999203	0	37	0.0	-41.16	303.99	-1.49	-42.65
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=NN1C	REAL250004999204	0	34	0.0	-60.44	292.23	-2.08	-62.52
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=NN1C	REAL250004999205	0	35	0.0	-46.67	298.04	-0.59	-47.26
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=NN1C	REAL250004999206	0	35	0.0	-46.58	295.05	-2.25	-48.83
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C=NN1C	REAL250004999207	1	33	0.0	-59.28	297.87	-5.91	-65.19
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=NN1C	REAL250004999208	0	35	0.0	-43.92	290.04	-0.81	-44.73
CC1=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C=NN1C	REAL250004999209	0	38	0.0	-42.92	301.20	0.31	-42.61
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C=NN1C	REAL250004999210	0	38	0.0	-62.07	307.30	-0.60	-62.67
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C=NN1C	REAL250004999211	0	38	0.0	-50.35	314.37	0.01	-50.34
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=NN1C	REAL250004999212	0	34	0.0	-45.85	287.15	-1.34	-47.19
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=NN1C	REAL250004999213	0	37	0.0	-68.43	306.08	-0.77	-69.20
CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=NN1C	REAL250004999216	0	33	0.0	-69.29	286.49	-2.76	-72.05
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=NN1C	REAL250004999217	0	37	0.0	-65.54	305.97	-0.78	-66.32
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=NN1C	REAL250004999218	1	36	0.0	-49.97	297.81	-2.17	-52.14
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=NN1C	REAL250004999219	1	39	0.0	-51.17	320.69	-1.25	-52.42
CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=NN1C	REAL250004999220	0	36	0.0	-74.34	307.98	-1.97	-76.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999222	1	33	0.0	-49.13	283.01	-2.78	-51.91
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=NN1C	REAL250004999225	1	37	0.0	-56.54	306.90	-1.70	-58.24
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=NN1C	REAL250004999226	0	39	0.0	-76.02	329.48	-1.19	-77.21
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999228	0	33	0.0	-59.26	286.73	-1.68	-60.94
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=NN1C	REAL250004999229	0	35	0.0	-46.93	298.08	-0.66	-47.59
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=NN1C	REAL250004999230	1	37	0.0	-50.73	309.00	-1.22	-51.95
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=NN1C	REAL250004999231	0	33	0.0	-47.77	282.14	-2.70	-50.47
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999232	1	39	0.0	-50.34	319.68	-1.45	-51.79
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=NN1C	REAL250004999233	0	34	0.0	-61.23	288.22	-1.57	-62.80
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=NN1C	REAL250004999234	0	34	0.0	-68.86	302.40	-5.69	-74.55
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=NN1C	REAL250004999235	0	37	0.0	-45.62	320.79	0.19	-45.43
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=NN1C	REAL250004999236	0	37	0.0	-55.65	320.66	-0.10	-55.75
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=NN1C	REAL250004999237	0	36	0.0	-43.71	304.02	-0.86	-44.57
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=NN1C	REAL250004999238	0	39	0.0	-55.90	325.58	-0.30	-56.20
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=NN1C	REAL250004999239	0	34	0.0	-43.67	298.26	-0.68	-44.35
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=NN1C	REAL250004999240	0	37	0.0	-43.90	306.07	-0.51	-44.41
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999241	0	33	0.0	-46.08	282.07	-1.72	-47.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=NN1C	REAL250004999242	1	36	0.0	-48.49	298.22	-2.17	-50.66
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=NN1C	REAL250004999243	0	34	0.0	-47.08	289.19	-1.35	-48.43
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=NN1C	REAL250004999244	0	37	0.0	-44.48	306.94	-0.46	-44.94
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=NN1C	REAL250004999245	1	36	0.0	-49.60	299.10	-1.84	-51.44
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999246	1	39	0.0	-49.93	317.13	-1.21	-51.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=NN1C	REAL250004999247	0	35	0.0	-73.33	301.21	-0.76	-74.09
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=NN1C	REAL250004999248	0	37	0.0	-44.88	307.39	-0.51	-45.39
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=NN1C	REAL250004999249	0	35	0.0	-65.87	298.16	-1.95	-67.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999250	0	33	0.0	-45.76	286.86	-1.37	-47.13
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=NN1C	REAL250004999251	0	34	0.0	-70.17	291.36	-2.36	-72.53
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999252	1	36	0.0	-48.36	304.50	-2.01	-50.37
CC1=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=NN1C	REAL250004999253	1	32	0.0	-46.00	287.68	-1.52	-47.52
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999254	1	37	0.0	-50.29	316.68	-3.71	-54.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999255	0	33	0.0	-45.89	282.06	-1.71	-47.60
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999256	1	39	0.0	-48.34	326.00	-1.23	-49.57
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=NN1C	REAL250004999257	0	33	0.0	-64.67	282.38	-2.87	-67.54
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=NN1C	REAL250004999258	0	37	0.0	-55.57	306.26	-1.04	-56.61
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=NN1C	REAL250004999259	0	33	0.0	-47.76	282.16	-2.70	-50.46
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=NN1C	REAL250004999260	0	33	0.0	-46.31	283.56	-2.71	-49.02
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=NN1C	REAL250004999261	0	39	0.0	-44.08	314.33	-1.27	-45.35
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=NN1C	REAL250004999263	1	34	0.0	-55.12	288.72	-2.24	-57.36
CC1=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)C=NN1C	REAL250004999264	1	35	0.0	-44.09	297.22	-2.90	-46.99
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=NN1C	REAL250004999265	0	37	0.0	-48.37	306.51	-0.78	-49.15
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)C=NN1C	REAL250004999266	1	35	0.0	-44.09	298.07	-2.85	-46.94
CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=NN1C	REAL250004999267	0	34	0.0	-64.89	298.79	-3.08	-67.97
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=NN1C	REAL250004999268	0	39	0.0	-67.09	320.85	-1.59	-68.68
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=NN1C	REAL250004999269	0	36	0.0	-68.90	304.46	-2.03	-70.93
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=NN1C	REAL250004999270	0	36	0.0	-43.77	297.41	-2.06	-45.83
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C=NN1C	REAL250004999271	0	34	0.0	-81.73	306.95	-2.39	-84.12
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C=NN1C	REAL250004999272	0	38	0.0	-48.40	312.71	-0.58	-48.98
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=NN1C	REAL250004999273	0	34	0.0	-57.78	293.35	-1.52	-59.30
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999274	1	33	0.0	-48.05	283.01	-2.78	-50.83
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=NN1C	REAL250004999275	0	37	0.0	-44.43	307.91	-0.95	-45.38
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C=NN1C	REAL250004999277	0	38	0.0	-63.74	318.04	-0.40	-64.14
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=NN1C	REAL250004999279	0	39	0.0	-71.95	311.43	-1.54	-73.49
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C=NN1C	REAL250004999280	0	38	0.0	-68.98	318.55	-0.13	-69.11
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=NN1C	REAL250004999281	0	34	0.0	-57.55	289.75	-1.83	-59.38
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999282	0	34	0.0	-65.22	298.28	-3.31	-68.53
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999283	0	32	0.0	-47.81	292.61	-0.88	-48.69
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=NN1C	REAL250004999286	0	39	0.0	-45.20	326.14	0.06	-45.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CCC1	REAL250004999287	0	37	0.0	-50.68	304.69	-0.55	-51.23
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999288	0	36	0.0	-44.45	303.74	-0.88	-45.33
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999289	0	39	0.0	-44.05	325.24	-0.11	-44.16
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=NN1C	REAL250004999290	0	37	0.0	-42.20	315.15	-0.17	-42.37
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=NN1C	REAL250004999291	0	37	0.0	-67.39	307.49	-0.73	-68.12
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=NN1C	REAL250004999292	0	35	0.0	-65.88	298.14	-1.96	-67.84
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=NN1C	REAL250004999294	0	37	0.0	-49.60	306.97	-1.59	-51.19
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=NN1C	REAL250004999295	1	37	0.0	-49.53	315.86	-1.24	-50.77
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=NN1C	REAL250004999297	0	35	0.0	-68.58	299.00	-1.91	-70.49
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=NN1C	REAL250004999298	1	37	0.0	-50.69	312.30	-1.46	-52.15
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999299	0	36	0.0	-60.13	304.13	-0.99	-61.12
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999300	0	36	0.0	-45.04	299.30	-0.92	-45.96
CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=NN1C	REAL250004999301	0	34	0.0	-67.14	292.16	-2.40	-69.54
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=NN1C	REAL250004999302	0	36	0.0	-65.93	298.67	-2.26	-68.19
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999304	0	39	0.0	-69.24	329.73	-0.09	-69.33
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=NN1C	REAL250004999305	1	32	0.0	-45.44	288.94	-1.50	-46.94
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=NN1C	REAL250004999306	0	37	0.0	-48.34	302.96	-0.69	-49.03
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=NN1C	REAL250004999308	0	35	0.0	-41.65	294.20	-4.13	-45.78
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999309	0	37	0.0	-44.30	316.46	-3.59	-47.89
CC1=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C=NN1C	REAL250004999310	0	38	0.0	-60.94	316.25	-0.04	-60.98
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=NN1C	REAL250004999311	1	34	0.0	-48.17	293.71	-1.90	-50.07
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=NN1C	REAL250004999312	0	36	0.0	-71.12	303.66	-2.25	-73.37
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999313	0	33	0.0	-45.87	282.08	-1.73	-47.60
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CC1	REAL250004999314	0	34	0.0	-52.88	292.79	-0.79	-53.67
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999315	1	39	0.0	-48.34	326.01	-1.24	-49.58
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=NN1C	REAL250004999318	0	37	0.0	-71.29	309.39	-1.67	-72.96
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=NN1C	REAL250004999319	0	32	0.0	-68.76	282.21	-1.64	-70.40
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=NN1C	REAL250004999320	0	35	0.0	-68.26	298.80	-0.74	-69.00
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999321	1	34	0.0	-46.90	297.32	-2.25	-49.15
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=NN1C	REAL250004999324	0	37	0.0	-62.78	308.20	-0.77	-63.55
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C=NN1C	REAL250004999325	0	34	0.0	-55.36	303.35	-2.45	-57.81
CC1=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=NN1C	REAL250004999326	0	34	0.0	-77.12	309.52	-2.18	-79.30
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=NN1C	REAL250004999327	0	37	0.0	-44.39	307.91	-0.95	-45.34
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=NN1C	REAL250004999328	0	37	0.0	-46.10	314.33	-1.14	-47.24
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C=NN1C	REAL250004999329	0	34	0.0	-52.57	301.69	-2.52	-55.09
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=NN1C	REAL250004999330	1	39	0.0	-52.81	312.67	-1.59	-54.40
CC1=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=NN1C	REAL250004999331	0	37	0.0	-70.43	319.74	-3.37	-73.80
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C=NN1C	REAL250004999332	0	38	0.0	-47.99	315.95	0.07	-47.92
CC1=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=NN1C	REAL250004999334	0	37	0.0	-69.98	315.42	-1.56	-71.54
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=NN1C	REAL250004999335	0	37	0.0	-75.77	313.99	-1.64	-77.41
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=NN1C	REAL250004999336	0	37	0.0	-55.74	306.78	-1.78	-57.52
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999337	0	39	0.0	-67.88	322.91	-1.22	-69.10
CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=NN1C	REAL250004999338	0	37	0.0	-67.68	314.81	-1.34	-69.02
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999339	0	36	0.0	-56.92	308.41	-0.83	-57.75
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=NN1C	REAL250004999341	1	35	0.0	-54.85	298.85	-1.76	-56.61
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=NN1C	REAL250004999342	0	33	0.0	-68.55	292.95	-2.72	-71.27
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999344	0	37	0.0	-56.47	321.21	-0.27	-56.74
CC1=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C=NN1C	REAL250004999346	1	33	0.0	-84.86	301.44	-3.16	-88.02
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=NN1C	REAL250004999347	0	37	0.0	-61.45	308.87	-1.83	-63.28
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=NN1C	REAL250004999348	0	35	0.0	-72.54	304.49	-1.61	-74.15
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C=NN1C	REAL250004999351	0	34	0.0	-71.12	305.69	-4.28	-75.40
CC1=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C=NN1C	REAL250004999351	1	34	0.0	-87.27	305.59	-4.26	-91.53
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=NN1C	REAL250004999353	0	39	0.0	-45.26	317.26	-1.40	-46.66
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=NN1C	REAL250004999354	0	39	0.0	-45.42	316.16	-1.31	-46.73
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C=NN1C	REAL250004999355	0	38	0.0	-50.08	319.44	-0.59	-50.67
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C=NN1C	REAL250004999357	0	38	0.0	-68.28	316.58	-0.25	-68.53
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999358	0	36	0.0	-46.89	302.01	-1.91	-48.80
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999359	0	36	0.0	-45.48	302.01	-1.91	-47.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=NN1C	REAL250004999360	0	37	0.0	-55.83	308.07	-1.79	-57.62
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999363	1	36	0.0	-48.40	304.52	-2.02	-50.42
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])C=NN1C	REAL250004999364	0	36	0.0	-61.56	308.83	-2.22	-63.78
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=NN1C	REAL250004999365	0	37	0.0	-55.63	308.32	-1.33	-56.96
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=NN1C	REAL250004999366	0	31	0.0	-67.01	276.21	-2.76	-69.77
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C=NN1C	REAL250004999367	0	38	0.0	-59.21	314.00	-1.43	-60.64
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C=NN1C	REAL250004999368	0	38	0.0	-74.27	313.45	-0.31	-74.58
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C=NN1C	REAL250004999369	0	38	0.0	-72.57	312.23	-0.08	-72.65
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=NN1C	REAL250004999370	0	37	0.0	-68.16	310.57	-1.83	-69.99
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C=NN1C	REAL250004999371	0	38	0.0	-71.24	321.20	-0.86	-72.10
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C=NN1C	REAL250004999372	0	38	0.0	-58.54	312.51	-0.40	-58.94
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C=NN1C	REAL250004999373	0	38	0.0	-59.65	317.95	-0.37	-60.02
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=NN1C	REAL250004999374	0	35	0.0	-78.61	303.21	-1.58	-80.19
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=NN1C	REAL250004999375	0	35	0.0	-61.87	297.60	-0.93	-62.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C=NN1C	REAL250004999376	0	38	0.0	-45.60	310.93	-0.23	-45.83
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=NN1C	REAL250004999377	0	37	0.0	-60.05	309.95	-0.88	-60.93
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=N1	REAL250004999378	1	39	0.0	-46.76	327.08	-1.18	-47.94
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=N1	REAL250004999379	1	39	0.0	-47.61	326.13	-0.92	-48.53
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999380	0	39	0.0	-44.92	327.52	-0.80	-45.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=N1	REAL250004999381	0	37	0.0	-43.16	313.05	-0.22	-43.38
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999382	0	39	0.0	-44.06	327.52	-0.80	-44.86
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C=N1	REAL250004999383	0	38	0.0	-73.61	324.02	-0.72	-74.33
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C=N1	REAL250004999384	0	38	0.0	-48.66	317.70	0.23	-48.43
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250004999386	0	35	0.0	-48.47	303.10	-0.76	-49.23
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C=N1	REAL250004999387	0	38	0.0	-47.09	317.76	-0.11	-47.20
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999388	1	37	0.0	-48.02	322.74	-1.11	-49.13
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=N1	REAL250004999389	0	37	0.0	-58.26	308.74	-0.64	-58.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C=N1	REAL250004999390	0	38	0.0	-73.23	317.72	0.40	-72.83
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=N1	REAL250004999391	0	36	0.0	-69.13	305.60	-1.78	-70.91
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004999392	0	34	0.0	-50.23	300.04	-1.92	-52.15
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=N1	REAL250004999393	0	36	0.0	-44.02	300.60	-1.74	-45.76
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250004999394	0	35	0.0	-78.96	307.73	-1.41	-80.37
CCN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=N1	REAL250004999395	0	37	0.0	-47.11	314.55	-0.95	-48.06
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C=N1	REAL250004999396	1	37	0.0	-53.42	330.81	-1.16	-54.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)C=N1	REAL250004999397	0	37	0.0	-61.67	317.81	-0.25	-61.92
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C=N1	REAL250004999398	0	34	0.0	-77.91	312.67	-2.06	-79.97
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)C=N1	REAL250004999400	0	37	0.0	-58.81	316.71	-2.35	-61.16
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=N1	REAL250004999401	0	37	0.0	-61.42	318.54	-1.14	-62.56
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C=N1	REAL250004999402	0	38	0.0	-83.00	328.83	-0.68	-83.68
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=N1	REAL250004999403	0	37	0.0	-72.20	317.96	-1.23	-73.43
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=N1	REAL250004999404	0	37	0.0	-43.35	308.55	-1.18	-44.53
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004999405	0	34	0.0	-59.13	296.81	-1.79	-60.92
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250004999406	0	35	0.0	-45.51	302.07	-0.24	-45.75
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=N1	REAL250004999407	0	35	0.0	-49.29	299.69	-1.96	-51.25
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C=N1	REAL250004999408	1	33	0.0	-59.28	303.27	-5.58	-64.86
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250004999409	0	35	0.0	-44.74	297.22	-0.63	-45.37
CCN1C=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C=N1	REAL250004999410	0	38	0.0	-36.62	309.02	0.81	-35.81
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C=N1	REAL250004999411	0	38	0.0	-59.56	311.65	-0.29	-59.85
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C=N1	REAL250004999412	0	38	0.0	-46.98	318.38	0.35	-46.63
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004999413	0	34	0.0	-43.47	292.58	-1.01	-44.48
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=N1	REAL250004999414	0	37	0.0	-66.10	311.50	-0.43	-66.53
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004999417	0	33	0.0	-67.22	291.92	-2.43	-69.65
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=N1	REAL250004999418	0	37	0.0	-60.59	311.38	-0.44	-61.03
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=N1	REAL250004999419	1	36	0.0	-47.41	303.24	-1.84	-49.25
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=N1	REAL250004999420	1	39	0.0	-48.50	326.12	-0.92	-49.42
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250004999421	0	36	0.0	-72.32	313.42	-1.64	-73.96
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999423	1	33	0.0	-46.25	288.43	-2.44	-48.69
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=N1	REAL250004999426	1	37	0.0	-51.05	312.32	-1.36	-52.41
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=N1	REAL250004999427	0	39	0.0	-74.11	334.92	-0.86	-74.97
CCN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)C=N1	REAL250004999429	0	33	0.0	-56.96	292.16	-1.35	-58.31
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250004999430	0	35	0.0	-44.00	302.65	-0.37	-44.37
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=N1	REAL250004999431	1	37	0.0	-48.66	312.99	-0.88	-49.54
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250004999432	0	33	0.0	-44.77	287.57	-2.36	-47.13
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999433	1	39	0.0	-47.24	325.11	-1.12	-48.36
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004999434	0	34	0.0	-59.21	293.63	-1.23	-60.44
CCN1C=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=N1	REAL250004999435	0	34	0.0	-67.29	307.83	-5.36	-72.65
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=N1	REAL250004999436	0	37	0.0	-43.44	323.96	0.51	-42.93
CCN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=N1	REAL250004999437	0	37	0.0	-53.55	323.83	0.22	-53.33
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=N1	REAL250004999438	0	36	0.0	-41.54	309.46	-0.53	-42.07
CCN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=N1	REAL250004999439	0	39	0.0	-53.61	331.01	0.04	-53.57
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004999440	0	34	0.0	-41.46	302.28	-0.33	-41.79
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=N1	REAL250004999441	0	37	0.0	-42.02	311.47	-0.17	-42.19
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=N1	REAL250004999442	0	33	0.0	-43.86	287.49	-1.38	-45.24
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=N1	REAL250004999443	1	36	0.0	-47.43	303.64	-1.83	-49.26
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004999444	0	34	0.0	-44.28	293.76	-1.06	-45.34
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=N1	REAL250004999445	0	37	0.0	-42.10	311.51	-0.17	-42.27
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=N1	REAL250004999446	1	36	0.0	-46.75	303.23	-1.83	-48.58
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999447	1	39	0.0	-46.51	322.56	-0.88	-47.39
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250004999448	0	35	0.0	-70.89	305.22	-0.41	-71.30
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=N1	REAL250004999449	0	37	0.0	-41.37	313.03	-0.11	-41.48
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=N1	REAL250004999450	0	35	0.0	-63.28	303.57	-1.62	-64.90
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999451	0	33	0.0	-43.47	292.29	-1.04	-44.51
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004999452	0	34	0.0	-66.78	296.73	-2.01	-68.79
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999453	1	36	0.0	-47.19	309.93	-1.67	-48.86
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=N1	REAL250004999454	1	32	0.0	-42.02	294.57	-1.16	-43.18
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC)C=N1	REAL250004999455	1	37	0.0	-49.48	322.11	-3.38	-52.86
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=N1	REAL250004999456	0	33	0.0	-43.76	287.49	-1.39	-45.15
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999457	1	39	0.0	-47.20	331.43	-0.89	-48.09
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004999458	0	33	0.0	-62.65	287.81	-2.54	-65.19
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=N1	REAL250004999459	0	37	0.0	-57.79	312.04	-0.71	-58.50
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004999460	0	33	0.0	-45.64	287.57	-2.36	-48.00
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004999461	0	33	0.0	-44.78	287.57	-2.36	-47.14
CCN1C=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=N1	REAL250004999462	0	39	0.0	-44.69	322.68	-1.05	-45.74
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004999464	1	34	0.0	-49.98	294.12	-1.86	-51.84
CCN1C=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)C=N1	REAL250004999465	1	35	0.0	-42.11	302.66	-2.56	-44.67
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=N1	REAL250004999466	0	37	0.0	-46.64	311.93	-0.44	-47.08
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)C=N1	REAL250004999467	1	35	0.0	-42.01	302.65	-2.56	-44.57
CCN1C=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250004999468	0	34	0.0	-63.13	304.22	-2.74	-65.87
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=N1	REAL250004999469	0	39	0.0	-63.95	326.02	-1.46	-65.41
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=N1	REAL250004999470	0	36	0.0	-65.32	309.89	-1.70	-67.02
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250004999471	0	36	0.0	-42.31	302.85	-1.73	-44.04
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C=N1	REAL250004999472	0	34	0.0	-80.21	312.36	-2.06	-82.27
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C=N1	REAL250004999473	0	38	0.0	-45.56	318.05	-0.26	-45.82
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=N1	REAL250004999474	0	34	0.0	-57.60	298.73	-1.18	-58.78
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999475	1	33	0.0	-46.74	288.43	-2.44	-49.18
CCN1C=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=N1	REAL250004999476	0	37	0.0	-42.81	313.33	-0.61	-43.42
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C=N1	REAL250004999478	0	38	0.0	-60.94	323.02	-0.02	-60.96
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=N1	REAL250004999480	0	39	0.0	-69.92	316.87	-1.21	-71.13
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C=N1	REAL250004999481	0	38	0.0	-68.99	325.43	0.09	-68.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004999482	0	34	0.0	-55.53	295.17	-1.49	-57.02
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=N1	REAL250004999483	0	34	0.0	-65.87	300.53	-2.94	-68.81
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999484	0	32	0.0	-45.39	298.04	-0.55	-45.94
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=N1	REAL250004999487	0	39	0.0	-42.81	331.57	0.39	-42.42
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)C=N1	REAL250004999488	0	37	0.0	-48.31	310.04	-0.17	-48.48
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999489	0	36	0.0	-42.04	309.17	-0.55	-42.59
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999490	0	39	0.0	-41.74	330.67	0.22	-41.52
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=N1	REAL250004999491	0	37	0.0	-40.13	320.92	0.17	-39.96
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=N1	REAL250004999492	0	37	0.0	-65.32	312.94	-0.40	-65.72
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=N1	REAL250004999493	0	35	0.0	-63.27	303.57	-1.62	-64.89
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=N1	REAL250004999495	0	37	0.0	-46.12	312.39	-1.25	-47.37
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=N1	REAL250004999496	1	37	0.0	-45.25	321.54	-0.94	-46.19
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=N1	REAL250004999498	0	35	0.0	-64.56	303.57	-1.61	-66.17
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=N1	REAL250004999499	1	37	0.0	-48.02	316.31	-1.11	-49.13
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)C=N1	REAL250004999500	0	36	0.0	-57.67	309.55	-0.66	-58.33
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999501	0	36	0.0	-43.68	306.34	-0.66	-44.34
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004999502	0	34	0.0	-66.52	296.16	-2.04	-68.56
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250004999503	0	36	0.0	-63.86	304.11	-1.93	-65.79
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)C=N1	REAL250004999505	0	39	0.0	-67.22	335.16	0.24	-66.98
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=N1	REAL250004999506	1	32	0.0	-42.99	294.37	-1.17	-44.16
CCN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=N1	REAL250004999507	0	37	0.0	-45.80	308.42	-0.37	-46.17
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=N1	REAL250004999509	0	35	0.0	-43.65	299.64	-3.80	-47.45
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)C=N1	REAL250004999510	0	37	0.0	-42.61	320.47	-3.24	-45.85
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C=N1	REAL250004999511	0	38	0.0	-44.44	308.48	0.59	-43.85
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250004999512	1	34	0.0	-49.82	295.98	-1.72	-51.54
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=N1	REAL250004999513	0	36	0.0	-68.82	309.09	-1.91	-70.73
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=N1	REAL250004999514	0	33	0.0	-43.88	287.49	-1.39	-45.27
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=N1	REAL250004999515	0	34	0.0	-49.75	300.40	-0.90	-50.65
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999516	1	39	0.0	-47.22	331.43	-0.89	-48.11
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004999519	0	37	0.0	-70.06	313.86	-1.42	-71.48
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004999520	0	32	0.0	-65.77	287.63	-1.30	-67.07
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250004999521	0	35	0.0	-64.91	302.81	-0.38	-65.29
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999522	1	34	0.0	-44.45	302.75	-1.92	-46.37
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=N1	REAL250004999525	0	37	0.0	-61.80	311.38	-0.44	-62.24
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C=N1	REAL250004999526	0	34	0.0	-54.97	308.77	-2.11	-57.08
CCN1C=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=N1	REAL250004999527	0	34	0.0	-75.09	314.95	-1.85	-76.94
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=N1	REAL250004999528	0	37	0.0	-42.83	313.32	-0.61	-43.44
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=N1	REAL250004999529	0	37	0.0	-44.00	317.51	-0.82	-44.82
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C=N1	REAL250004999530	0	34	0.0	-52.52	307.14	-2.17	-54.69
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=N1	REAL250004999531	1	39	0.0	-47.42	317.82	-1.28	-48.70
CCN1C=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=N1	REAL250004999532	0	37	0.0	-68.41	325.17	-3.03	-71.44
CCN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C=N1	REAL250004999533	0	38	0.0	-45.44	321.38	0.40	-45.04
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=N1	REAL250004999535	0	37	0.0	-67.09	320.86	-1.23	-68.32
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=N1	REAL250004999536	0	37	0.0	-71.60	317.57	-1.30	-72.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=N1	REAL250004999537	0	37	0.0	-55.83	312.74	-1.48	-57.31
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999538	0	39	0.0	-64.95	328.34	-0.88	-65.83
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=N1	REAL250004999539	0	37	0.0	-64.73	318.82	-0.98	-65.71
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999540	0	36	0.0	-54.63	313.84	-0.50	-55.13
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250004999542	1	35	0.0	-50.45	304.38	-1.43	-51.88
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250004999543	0	33	0.0	-66.81	298.39	-2.39	-69.20
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999545	0	37	0.0	-54.23	326.64	0.06	-54.17
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C=N1	REAL250004999547	1	33	0.0	-83.94	306.86	-2.82	-86.76
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=N1	REAL250004999548	0	37	0.0	-64.44	314.66	-1.47	-65.91
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250004999549	0	35	0.0	-69.69	309.01	-1.31	-71.00
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C=N1	REAL250004999552	0	34	0.0	-69.79	311.10	-3.94	-73.73
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C=N1	REAL250004999552	1	34	0.0	-86.24	311.01	-3.92	-90.16
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=N1	REAL250004999554	0	39	0.0	-43.70	322.68	-1.06	-44.76
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=N1	REAL250004999555	0	39	0.0	-43.34	320.18	-0.96	-44.30
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C=N1	REAL250004999556	0	38	0.0	-47.99	324.86	-0.26	-48.25
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C=N1	REAL250004999558	0	38	0.0	-65.72	322.01	0.10	-65.62
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999559	0	36	0.0	-44.74	306.02	-1.56	-46.30
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999560	0	36	0.0	-43.88	306.02	-1.56	-45.44
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004999561	0	37	0.0	-56.58	312.91	-1.43	-58.01
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999564	1	36	0.0	-47.29	309.93	-1.67	-48.96
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])C=N1	REAL250004999565	0	36	0.0	-69.54	310.02	-1.78	-71.32
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=N1	REAL250004999566	0	37	0.0	-46.27	312.87	-1.11	-47.38
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250004999567	0	31	0.0	-64.41	280.77	-2.47	-66.88
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C=N1	REAL250004999568	0	38	0.0	-60.77	319.43	-1.10	-61.87
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C=N1	REAL250004999569	0	38	0.0	-71.89	318.56	-0.06	-71.95
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C=N1	REAL250004999570	0	38	0.0	-70.08	317.67	0.28	-69.80
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=N1	REAL250004999571	0	37	0.0	-66.66	315.98	-1.49	-68.15
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C=N1	REAL250004999572	0	38	0.0	-70.74	325.77	-0.57	-71.31
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C=N1	REAL250004999573	0	38	0.0	-53.13	318.76	-0.10	-53.23
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C=N1	REAL250004999574	0	38	0.0	-56.69	323.36	-0.02	-56.71
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250004999575	0	35	0.0	-76.83	307.79	-1.29	-78.12
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250004999576	0	35	0.0	-59.78	302.99	-0.59	-60.37
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C=N1	REAL250004999577	0	38	0.0	-42.80	315.21	0.06	-42.74
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=N1	REAL250004999578	0	37	0.0	-57.78	313.96	-0.54	-58.32
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999579	0	38	0.0	-69.00	315.50	-1.06	-70.06
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CC1	REAL250004999580	0	36	0.0	-49.77	309.93	-1.21	-50.98
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999581	0	38	0.0	-42.73	310.51	-1.03	-43.76
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999582	0	36	0.0	-58.38	306.70	-1.08	-59.46
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CCC[NH2+]1	REAL250004999583	0	36	0.0	-42.46	302.47	-0.30	-42.76
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999584	0	35	0.0	-67.01	301.82	-1.72	-68.73
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999585	1	32	0.0	-47.35	279.89	-2.54	-49.89
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999586	1	38	0.0	-46.28	313.15	-1.12	-47.40
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999587	0	38	0.0	-72.20	323.32	-0.93	-73.13
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999588	1	35	0.0	-45.40	298.32	-1.73	-47.13
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999590	0	32	0.0	-44.21	280.51	-1.18	-45.39
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999592	0	35	0.0	-56.47	302.07	-0.63	-57.10
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999593	0	35	0.0	-44.27	297.48	-1.65	-45.92
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CC[NH2+]C1	REAL250004999594	0	36	0.0	-58.25	303.52	-0.52	-58.77
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999595	0	38	0.0	-40.81	319.36	0.18	-40.63
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999596	0	36	0.0	-40.32	312.16	0.38	-39.94
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999597	1	32	0.0	-46.60	279.47	-2.47	-49.07
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999598	0	35	0.0	-42.72	297.38	-0.67	-43.39
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999599	1	38	0.0	-45.86	313.53	-1.12	-46.98
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)[C@@H]1CCC[NH2+]1	REAL250004999600	0	36	0.0	-43.39	303.65	-0.35	-43.74
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999601	1	32	0.0	-46.71	279.48	-2.47	-49.18
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999602	1	38	0.0	-46.12	313.10	-1.12	-47.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999603	0	35	0.0	-42.72	302.19	-0.33	-43.05
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)C1	REAL250004999604	0	36	0.0	-67.07	306.65	-1.30	-68.37
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999605	1	38	0.0	-46.04	319.84	-0.96	-47.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999606	0	35	0.0	-43.10	297.39	-0.67	-43.77
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999607	0	35	0.0	-62.44	297.72	-1.82	-64.26
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999608	0	35	0.0	-44.23	297.46	-1.65	-45.88
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999609	0	35	0.0	-43.99	297.46	-1.65	-45.64
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CCC1	REAL250004999610	1	36	0.0	-48.97	304.01	-1.15	-50.12
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999611	0	38	0.0	-65.56	319.79	-0.98	-66.54
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999612	0	38	0.0	-60.54	312.39	-1.33	-61.87
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999613	1	35	0.0	-45.23	298.32	-1.73	-46.96
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)C[NH2+]C1	REAL250004999614	0	36	0.0	-55.00	305.07	-0.78	-55.78
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999615	0	34	0.0	-44.68	307.94	0.17	-44.51
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999616	0	38	0.0	-41.34	319.08	0.17	-41.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999617	0	38	0.0	-57.34	319.46	0.05	-57.29
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999618	0	38	0.0	-42.58	316.25	0.05	-42.53
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)C1	REAL250004999619	0	36	0.0	-65.14	306.05	-1.33	-66.47
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999620	0	38	0.0	-63.49	314.01	-1.20	-64.69
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CC1	REAL250004999621	1	36	0.0	-45.69	309.02	-0.85	-46.54
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999622	0	38	0.0	-68.77	319.00	-1.20	-69.97
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999623	0	35	0.0	-42.70	297.38	-0.67	-43.37
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CC1	REAL250004999624	0	36	0.0	-47.71	308.12	0.26	-47.45
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1=CC[NH2+]C1	REAL250004999625	0	34	0.0	-65.19	297.51	-0.59	-65.78
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999626	1	36	0.0	-43.24	312.65	-1.21	-44.45
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999627	0	38	0.0	-54.21	323.75	0.22	-53.99
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999630	0	38	0.0	-43.28	315.91	-0.85	-44.13
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999631	0	38	0.0	-43.00	315.91	-0.85	-43.85
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999633	1	38	0.0	-45.70	319.82	-0.96	-46.66
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999634	0	33	0.0	-63.63	290.66	-1.76	-65.39
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004999635	0	41	0.0	-45.26	328.83	-2.21	-47.47
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004999636	0	41	0.0	-44.32	330.27	-2.44	-46.76
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999637	0	41	0.0	-42.15	330.80	-2.04	-44.19
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004999638	0	39	0.0	-40.70	316.24	-1.48	-42.18
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999639	0	41	0.0	-41.64	330.80	-2.04	-43.68
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004999640	0	42	0.0	-41.77	332.05	0.17	-41.60
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004999641	0	40	0.0	-71.85	327.08	-1.96	-73.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCCC1	REAL250004999642	0	42	0.0	-48.13	329.62	-0.86	-48.99
COCCN(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004999643	0	40	0.0	-47.23	320.80	-1.21	-48.44
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004999645	0	37	0.0	-46.99	306.38	-2.00	-48.99
COCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004999646	0	40	0.0	-45.95	321.38	-1.40	-47.35
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999647	1	39	0.0	-45.50	326.03	-2.36	-47.86
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999648	0	44	0.0	-42.25	352.30	-1.26	-43.51
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999649	0	44	0.0	-41.69	352.30	-1.26	-42.95
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004999650	0	42	0.0	-58.57	339.12	-0.69	-59.26
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004999651	0	39	0.0	-55.57	312.02	-1.89	-57.46
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004999652	0	40	0.0	-71.20	321.00	-0.85	-72.05
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004999653	0	38	0.0	-67.14	308.88	-3.02	-70.16
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999654	0	44	0.0	-50.45	339.05	-2.30	-52.75
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004999655	0	42	0.0	-59.42	332.99	-1.53	-60.95
COCCN(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004999656	0	36	0.0	-48.61	303.23	-3.17	-51.78
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004999657	0	38	0.0	-41.80	307.25	-3.08	-44.88
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004999658	0	37	0.0	-77.90	311.01	-2.66	-80.56
COCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004999659	0	39	0.0	-44.97	317.86	-2.20	-47.17
COCCN(C)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004999660	0	44	0.0	-44.28	339.42	-1.49	-45.77
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004999661	0	39	0.0	-50.89	334.10	-2.41	-53.30
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004999662	0	42	0.0	-67.55	331.70	-2.01	-69.56
CCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCC[NH2+]1	REAL250004999663	0	42	0.0	-45.56	330.28	-0.38	-45.94
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N(C)CCOC)C1	REAL250004999664	0	39	0.0	-58.76	321.05	-1.49	-60.25
COCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004999665	0	36	0.0	-75.88	315.95	-3.30	-79.18
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004999667	0	39	0.0	-68.73	321.39	-3.65	-72.38
COCCN(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004999668	0	39	0.0	-58.62	321.88	-2.46	-61.08
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004999669	0	40	0.0	-82.13	331.81	-1.93	-84.06
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999670	0	42	0.0	-55.99	336.00	-1.00	-56.99
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004999671	0	39	0.0	-70.10	321.24	-2.48	-72.58
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004999672	0	39	0.0	-52.31	320.09	-1.68	-53.99
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004999673	0	40	0.0	-51.25	323.61	-4.46	-55.71
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC(C)C	REAL250004999674	1	42	0.0	-39.63	348.19	-3.66	-43.29
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004999675	0	39	0.0	-41.02	312.49	-2.19	-43.21
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004999676	0	42	0.0	-71.06	336.05	-1.79	-72.85
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004999677	0	42	0.0	-46.03	324.51	-1.97	-48.00
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004999678	0	42	0.0	-58.00	328.77	-2.23	-60.23
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004999679	0	42	0.0	-68.71	336.42	-1.96	-70.67
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004999680	0	42	0.0	-62.13	335.78	-0.98	-63.11
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004999681	0	36	0.0	-59.82	300.76	-2.79	-62.61
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004999682	0	40	0.0	-63.93	322.53	-2.96	-66.89
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004999683	0	37	0.0	-45.76	306.38	-1.27	-47.03
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004999684	0	37	0.0	-44.05	303.01	-3.22	-47.27
COCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004999686	0	42	0.0	-52.53	348.80	-0.19	-52.72
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004999687	1	35	0.0	-56.06	306.55	-6.82	-62.88
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004999688	0	37	0.0	-41.21	300.43	-1.86	-43.07
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004999689	0	42	0.0	-56.60	336.92	-0.86	-57.46
COCCN(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004999690	0	40	0.0	-38.09	312.96	-0.19	-38.28
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004999691	0	40	0.0	-62.21	314.35	-1.37	-63.58
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004999692	0	40	0.0	-49.56	321.90	-0.61	-50.17
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004999693	0	36	0.0	-40.93	296.56	-2.25	-43.18
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004999694	0	39	0.0	-65.27	314.70	-1.68	-66.95
COCCN(C)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004999697	0	35	0.0	-65.19	295.20	-3.68	-68.87
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004999698	0	39	0.0	-59.23	314.66	-1.70	-60.93
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004999699	0	38	0.0	-44.57	307.82	-2.76	-47.33
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004999700	0	41	0.0	-43.57	330.37	-2.43	-46.00
COCCN(C)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004999701	0	38	0.0	-70.27	316.69	-2.88	-73.15
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250004999702	1	36	0.0	-38.08	307.08	-7.53	-45.61
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999703	1	35	0.0	-44.19	291.71	-3.69	-47.88
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999705	0	44	0.0	-42.02	347.45	-0.37	-42.39
COCCN(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004999706	0	44	0.0	-74.34	359.69	-1.32	-75.66
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250004999707	0	41	0.0	-45.24	322.32	-2.27	-47.51
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004999708	0	39	0.0	-50.71	315.60	-2.62	-53.33
COCCN(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004999709	0	41	0.0	-72.02	338.19	-2.10	-74.12
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250004999710	0	33	0.0	-51.24	282.41	-3.62	-54.86
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004999711	0	42	0.0	-62.99	332.45	-0.94	-63.93
C[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999712	0	35	0.0	-54.69	295.44	-2.59	-57.28
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004999713	0	37	0.0	-38.50	305.30	-1.52	-40.02
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004999714	0	39	0.0	-47.86	317.59	-2.14	-50.00
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004999715	0	35	0.0	-42.45	290.85	-3.61	-46.06
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999716	1	41	0.0	-46.05	328.39	-2.37	-48.42
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004999717	0	36	0.0	-53.96	295.92	-2.45	-56.41
COCCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004999718	0	36	0.0	-65.06	311.11	-6.61	-71.67
COCCN(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004999719	0	41	0.0	-62.84	328.10	-3.80	-66.64
COCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004999720	0	39	0.0	-40.99	327.24	-0.73	-41.72
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004999721	0	42	0.0	-60.51	328.79	-2.19	-62.70
COCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004999722	0	39	0.0	-51.30	327.11	-1.03	-52.33
COCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004999723	0	38	0.0	-39.08	312.73	-1.77	-40.85
COCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004999724	0	41	0.0	-51.48	334.29	-1.21	-52.69
COCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004999725	0	36	0.0	-39.02	305.55	-1.58	-40.60
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004999726	0	39	0.0	-39.61	314.77	-1.42	-41.03
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004999727	0	39	0.0	-47.20	336.45	-2.46	-49.66
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999728	0	35	0.0	-42.06	290.67	-2.64	-44.70
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004999729	0	38	0.0	-45.59	306.83	-3.08	-48.67
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004999730	0	36	0.0	-45.20	297.01	-2.09	-47.29
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004999731	0	39	0.0	-43.68	314.07	-0.57	-44.25
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004999732	0	39	0.0	-47.95	336.35	-2.47	-50.42
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004999733	0	38	0.0	-44.99	306.51	-3.08	-48.07
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999734	1	41	0.0	-44.74	325.84	-2.12	-46.86
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004999735	0	37	0.0	-73.51	309.34	-1.38	-74.89
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004999736	0	39	0.0	-39.60	316.22	-1.37	-40.97
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004999737	0	37	0.0	-62.12	306.85	-2.86	-64.98
CC[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999738	0	35	0.0	-41.05	295.57	-2.29	-43.34
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004999739	0	36	0.0	-65.55	299.91	-3.27	-68.82
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999740	1	38	0.0	-44.68	313.21	-2.92	-47.60
COCCN(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004999741	1	34	0.0	-40.24	297.65	-2.44	-42.68
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999743	0	35	0.0	-41.41	290.77	-2.63	-44.04
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999744	1	41	0.0	-44.70	334.71	-2.14	-46.84
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004999745	0	42	0.0	-50.72	332.29	-0.97	-51.69
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004999746	0	35	0.0	-60.44	291.10	-3.78	-64.22
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004999747	0	42	0.0	-54.98	328.41	-1.29	-56.27
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004999748	0	42	0.0	-44.21	328.49	-1.04	-45.25
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004999749	0	39	0.0	-56.13	315.18	-1.96	-58.09
CCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CC[NH2+]C1	REAL250004999750	0	42	0.0	-50.99	329.77	-0.69	-51.68
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004999751	0	35	0.0	-42.81	290.85	-3.61	-46.42
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004999752	0	35	0.0	-42.45	290.85	-3.61	-46.06
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004999753	0	42	0.0	-76.33	335.29	-2.03	-78.36
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004999754	0	42	0.0	-59.54	328.77	-2.19	-61.73
COCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004999755	0	41	0.0	-41.36	325.95	-2.29	-43.65
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004999757	0	36	0.0	-49.91	297.34	-3.15	-53.06
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004999759	0	39	0.0	-46.20	314.70	-1.52	-47.72
COCCN(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004999760	0	40	0.0	-40.44	323.72	-3.07	-43.51
COCCN(C)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004999763	0	36	0.0	-61.14	307.50	-3.99	-65.13
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004999764	0	41	0.0	-61.68	329.65	-2.47	-64.15
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004999765	0	38	0.0	-63.51	313.17	-2.94	-66.45
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004999766	0	42	0.0	-38.76	326.48	-0.91	-39.67
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004999767	0	38	0.0	-40.00	306.12	-2.98	-42.98
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004999768	0	36	0.0	-79.01	315.55	-3.30	-82.31
COCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004999769	0	40	0.0	-44.21	319.83	-1.39	-45.60
COCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004999770	0	36	0.0	-55.52	301.96	-2.43	-57.95
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004999771	0	41	0.0	-59.57	327.75	-4.09	-63.66
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999772	1	35	0.0	-44.82	291.62	-3.69	-48.51
COCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004999773	0	39	0.0	-40.51	316.60	-1.86	-42.37
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])COC	REAL250004999774	1	36	0.0	-39.38	306.16	-5.37	-44.75
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004999775	0	40	0.0	-59.19	326.74	-1.31	-60.50
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250004999776	0	35	0.0	-48.34	304.01	-3.43	-51.77
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004999777	0	41	0.0	-68.05	320.14	-2.46	-70.51
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004999778	0	40	0.0	-57.87	328.66	-1.13	-59.00
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004999779	0	36	0.0	-54.90	298.36	-2.75	-57.65
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004999780	0	36	0.0	-61.05	306.13	-4.26	-65.31
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999781	0	34	0.0	-43.01	301.32	-1.79	-44.80
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004999784	0	43	0.0	-59.61	346.58	-2.73	-62.34
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999785	1	44	0.0	-45.33	346.65	-1.58	-46.91
COCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004999786	0	41	0.0	-40.39	334.85	-0.85	-41.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCC1	REAL250004999787	0	39	0.0	-47.48	313.19	-1.43	-48.91
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999788	0	38	0.0	-39.70	312.45	-1.79	-41.49
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999789	0	41	0.0	-39.34	333.95	-1.04	-40.38
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004999790	0	39	0.0	-37.67	322.44	-1.08	-38.75
COCCN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004999791	0	40	0.0	-68.84	326.63	-2.34	-71.18
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004999792	0	42	0.0	-56.57	331.13	-1.07	-57.64
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004999793	0	39	0.0	-64.16	316.15	-1.65	-65.81
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004999794	0	37	0.0	-63.40	306.75	-2.87	-66.27
COCCN(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004999796	0	39	0.0	-44.35	314.35	-2.56	-46.91
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004999797	0	40	0.0	-45.66	320.76	-3.22	-48.88
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004999798	0	39	0.0	-44.47	323.15	-2.13	-46.60
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004999799	0	42	0.0	-64.64	338.64	-0.90	-65.54
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999801	1	42	0.0	-44.73	347.52	-1.58	-46.31
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004999802	0	37	0.0	-62.91	306.75	-2.87	-65.78
COCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004999803	0	44	0.0	-40.49	339.36	-1.81	-42.30
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004999804	0	42	0.0	-53.56	328.33	-1.22	-54.78
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004999805	0	39	0.0	-44.78	319.61	-2.34	-47.12
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999806	0	38	0.0	-55.49	312.84	-1.91	-57.40
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999807	0	38	0.0	-41.25	309.65	-1.90	-43.15
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004999808	0	36	0.0	-65.44	300.07	-3.26	-68.70
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004999809	0	42	0.0	-46.68	327.54	-0.88	-47.56
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004999810	0	38	0.0	-61.59	307.38	-3.17	-64.76
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004999812	0	42	0.0	-67.78	325.50	-0.95	-68.73
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004999813	0	42	0.0	-40.67	336.08	-0.89	-41.56
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004999814	0	42	0.0	-55.19	324.82	-1.10	-56.29
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999815	0	41	0.0	-65.15	338.44	-1.01	-66.16
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004999816	0	44	0.0	-44.93	352.28	-1.62	-46.55
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004999817	0	42	0.0	-60.45	337.11	-2.00	-62.45
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004999818	0	44	0.0	-39.98	339.36	-1.82	-41.80
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004999819	1	34	0.0	-40.93	297.55	-2.42	-43.35
COCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004999820	0	39	0.0	-43.10	311.71	-1.62	-44.72
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250004999821	1	36	0.0	-38.93	306.98	-7.54	-46.47
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004999822	0	42	0.0	-50.71	335.43	-1.94	-52.65
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004999823	0	40	0.0	-50.89	318.48	-4.12	-55.01
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999824	0	44	0.0	-41.25	343.97	-1.66	-42.91
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(=O)OC	REAL250004999825	1	38	0.0	-37.53	324.87	-3.65	-41.18
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004999826	0	37	0.0	-38.54	302.95	-5.06	-43.60
COCCN(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004999827	1	38	0.0	-44.74	303.10	-3.03	-47.77
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004999828	0	39	0.0	-40.31	323.75	-4.48	-44.79
COCCN(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004999829	0	40	0.0	-57.42	323.54	-0.93	-58.35
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004999830	0	36	0.0	-45.36	302.31	-2.81	-48.17
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004999831	0	42	0.0	-51.75	329.68	-2.00	-53.75
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004999832	0	42	0.0	-57.73	331.15	-1.49	-59.22
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004999833	0	40	0.0	-54.64	330.75	-4.20	-58.84
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004999834	0	40	0.0	-74.28	327.49	-3.20	-77.48
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004999835	0	38	0.0	-66.85	312.38	-3.16	-70.01
COCCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004999836	0	42	0.0	-58.17	339.24	-0.76	-58.93
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999837	0	35	0.0	-41.43	290.77	-2.64	-44.07
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CC1	REAL250004999838	0	36	0.0	-48.46	301.94	-1.91	-50.37
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999839	1	41	0.0	-45.31	334.61	-2.15	-47.46
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004999841	0	40	0.0	-48.73	324.81	-5.97	-54.70
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250004999842	0	39	0.0	-44.87	318.93	-2.14	-47.01
COCCN(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004999843	1	38	0.0	-45.21	313.10	-3.86	-49.07
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004999844	0	39	0.0	-66.47	316.41	-2.66	-69.13
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004999845	0	34	0.0	-64.50	290.91	-2.55	-67.05
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004999846	0	37	0.0	-63.86	306.10	-1.63	-65.49
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004999848	0	36	0.0	-46.68	300.66	-6.86	-53.54
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004999849	0	36	0.0	-46.68	300.66	-6.86	-53.54
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004999850	0	39	0.0	-56.86	314.82	-1.72	-58.58
COCCN(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004999851	0	40	0.0	-72.79	332.17	-1.14	-73.93
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004999852	1	36	0.0	-51.94	312.05	-3.36	-55.30
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004999853	0	42	0.0	-60.37	335.50	-1.10	-61.47
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004999854	0	40	0.0	-47.35	330.46	-4.22	-51.57
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004999855	0	42	0.0	-42.73	324.93	-0.87	-43.60
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004999856	0	42	0.0	-59.56	335.51	-1.10	-60.66
COCCN(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004999857	0	36	0.0	-73.11	318.23	-3.09	-76.20
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004999858	0	39	0.0	-40.53	316.60	-1.86	-42.39
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004999859	0	39	0.0	-41.03	317.10	-1.87	-42.90
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004999860	0	39	0.0	-41.47	322.74	-1.29	-42.76
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004999861	0	42	0.0	-44.85	329.47	-1.00	-45.85
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004999862	0	36	0.0	-50.20	310.33	-3.43	-53.63
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004999863	0	42	0.0	-44.90	328.57	-1.08	-45.98
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004999864	0	41	0.0	-46.15	321.07	-2.52	-48.67
COCCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004999865	0	39	0.0	-45.46	320.11	-1.87	-47.33
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004999866	0	42	0.0	-44.54	328.55	-1.09	-45.63
COCCN(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004999867	0	39	0.0	-66.16	328.45	-4.28	-70.44
COCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004999868	0	40	0.0	-43.02	324.66	-0.85	-43.87
COCCN(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004999870	0	40	0.0	-67.46	331.98	-1.96	-69.42
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004999871	0	39	0.0	-65.61	324.13	-2.46	-68.07
COCCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004999872	0	42	0.0	-71.49	342.99	-1.70	-73.19
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004999873	0	39	0.0	-68.23	320.84	-2.55	-70.78
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004999874	0	39	0.0	-52.47	315.89	-2.74	-55.21
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004999876	0	42	0.0	-41.24	335.08	0.10	-41.14
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999877	0	41	0.0	-62.40	331.62	-2.13	-64.53
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004999878	0	39	0.0	-62.91	322.10	-2.23	-65.14
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999879	0	38	0.0	-52.36	317.12	-1.74	-54.10
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004999880	0	42	0.0	-71.06	336.05	-1.79	-72.85
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)OC	REAL250004999881	1	39	0.0	-45.26	322.03	-4.52	-49.78
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004999882	0	42	0.0	-64.83	335.24	-1.20	-66.03
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004999883	0	42	0.0	-41.82	336.94	-1.25	-43.07
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004999884	0	42	0.0	-40.51	337.19	-1.15	-41.66
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004999885	0	40	0.0	-49.79	324.83	-3.92	-53.71
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004999886	0	37	0.0	-48.95	307.69	-2.69	-51.64
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004999887	0	35	0.0	-65.79	301.67	-3.64	-69.43
COCCN(C)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004999888	0	44	0.0	-55.63	341.89	-1.41	-57.04
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004999889	0	42	0.0	-46.04	334.68	-1.63	-47.67
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004999891	0	42	0.0	-70.79	335.31	-2.16	-72.95
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004999893	0	42	0.0	-42.12	336.97	-1.23	-43.35
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004999894	0	40	0.0	-69.51	327.34	-4.08	-73.59
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999895	0	39	0.0	-51.94	329.92	-1.19	-53.13
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004999896	0	42	0.0	-69.97	331.75	-0.13	-70.10
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004999897	0	44	0.0	-42.46	341.08	-1.66	-44.12
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004999898	0	42	0.0	-72.07	334.70	-1.20	-73.27
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004999901	1	35	0.0	-81.73	310.14	-4.06	-85.79
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004999902	0	39	0.0	-62.07	317.84	-2.73	-64.80
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)SC	REAL250004999903	0	39	0.0	-38.08	328.70	-2.65	-40.73
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004999904	0	37	0.0	-70.52	313.07	-2.33	-72.85
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004999907	0	44	0.0	-41.57	347.95	-1.53	-43.10
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004999908	0	40	0.0	-46.60	321.13	-2.32	-48.92
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004999909	0	36	0.0	-67.51	314.39	-5.18	-72.69
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004999909	1	36	0.0	-84.69	314.19	-5.18	-89.87
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004999910	0	42	0.0	-38.26	332.64	-0.67	-38.93
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC	REAL250004999911	1	36	0.0	-39.87	306.06	-5.38	-45.25
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004999912	0	41	0.0	-41.33	325.96	-2.30	-43.63
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004999913	0	41	0.0	-40.56	323.45	-2.20	-42.76
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004999914	0	42	0.0	-38.06	332.74	-0.66	-38.72
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004999915	0	40	0.0	-45.90	328.15	-1.50	-47.40
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004999916	0	44	0.0	-43.58	347.83	-1.69	-45.27
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004999917	0	42	0.0	-65.14	332.43	-0.95	-66.09
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004999919	0	40	0.0	-64.96	323.07	-1.12	-66.08
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004999920	0	40	0.0	-44.01	315.74	-4.26	-48.27
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999921	0	38	0.0	-42.00	309.30	-2.81	-44.81
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999922	0	38	0.0	-41.50	309.30	-2.81	-44.31
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004999923	0	39	0.0	-53.99	316.15	-2.70	-56.69
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004999924	0	38	0.0	-73.79	318.17	-4.87	-78.66
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999928	1	38	0.0	-44.26	313.21	-2.92	-47.18
COCCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004999929	0	42	0.0	-54.68	330.72	-1.31	-55.99
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004999930	0	38	0.0	-67.60	316.77	-3.12	-70.72
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004999931	0	39	0.0	-49.93	317.25	-1.91	-51.84
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004999932	0	33	0.0	-65.79	284.71	-3.47	-69.26
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004999933	0	40	0.0	-56.26	322.64	-2.35	-58.61
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004999934	0	40	0.0	-67.29	322.03	-1.31	-68.60
COCCN(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004999935	0	40	0.0	-67.72	328.13	-4.27	-71.99
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004999936	0	40	0.0	-68.24	320.92	-0.99	-69.23
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004999937	0	39	0.0	-66.10	319.17	-2.75	-68.85
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004999938	0	40	0.0	-73.09	329.02	-1.03	-74.12
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004999939	0	42	0.0	-53.90	332.02	-1.35	-55.25
COCCN(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004999940	0	42	0.0	-66.19	336.72	-2.13	-68.32
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004999941	0	40	0.0	-52.33	321.95	-1.36	-53.69
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004999942	0	40	0.0	-54.92	326.64	-1.28	-56.20
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004999943	0	39	0.0	-76.97	325.41	-2.53	-79.50
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004999944	0	39	0.0	-72.31	327.23	-2.22	-74.53
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004999945	0	37	0.0	-75.59	310.97	-2.54	-78.13
COCCN(C)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004999946	0	37	0.0	-57.62	306.27	-1.83	-59.45
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004999948	0	40	0.0	-41.50	320.72	-1.31	-42.81
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004999949	0	39	0.0	-56.30	317.26	-1.75	-58.05
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250004999950	0	38	0.0	-47.88	321.78	-0.23	-48.11
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=N1	REAL250004999951	0	39	0.0	-68.99	324.27	-1.25	-70.24
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004999952	0	37	0.0	-49.97	318.72	-1.39	-51.36
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=N1	REAL250004999953	0	39	0.0	-42.90	319.29	-1.22	-44.12
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250004999954	0	38	0.0	-78.47	326.40	-0.88	-79.35
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004999955	0	37	0.0	-58.80	315.50	-1.26	-60.06
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250004999956	0	38	0.0	-45.37	317.11	-0.04	-45.41
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250004999957	0	38	0.0	-42.82	315.87	-0.10	-42.92
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004999958	0	37	0.0	-43.10	311.25	-0.48	-43.58
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004999959	0	36	0.0	-66.99	310.59	-1.91	-68.90
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999960	1	33	0.0	-47.42	288.65	-2.73	-50.15
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999961	1	39	0.0	-46.37	321.90	-1.31	-47.68
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250004999962	0	39	0.0	-72.01	332.09	-1.11	-73.12
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999963	1	36	0.0	-45.88	307.11	-1.92	-47.80
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999965	0	33	0.0	-44.55	289.28	-1.37	-45.92
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999967	0	36	0.0	-56.60	310.83	-0.82	-57.42
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250004999968	0	38	0.0	-43.53	321.33	0.15	-43.38
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999969	0	36	0.0	-45.25	306.25	-1.84	-47.09
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004999970	0	37	0.0	-58.87	312.31	-0.71	-59.58
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999971	0	39	0.0	-41.21	328.13	-0.01	-41.22
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004999972	0	37	0.0	-41.08	320.95	0.19	-40.89
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=N1	REAL250004999973	1	33	0.0	-47.51	288.67	-2.73	-50.24
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999974	0	36	0.0	-43.50	306.18	-0.86	-44.36
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999975	1	39	0.0	-46.41	322.33	-1.30	-47.71
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004999976	0	37	0.0	-43.85	312.44	-0.54	-44.39
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=N1	REAL250004999977	1	33	0.0	-47.88	288.67	-2.73	-50.61
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999978	1	39	0.0	-46.65	323.24	-0.99	-47.64
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250004999979	0	38	0.0	-71.00	324.09	0.14	-70.86
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999980	0	36	0.0	-43.12	310.96	-0.52	-43.64
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004999981	0	37	0.0	-67.34	315.40	-1.49	-68.83
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999982	1	39	0.0	-46.29	328.60	-1.15	-47.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999983	0	36	0.0	-43.45	306.17	-0.87	-44.32
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004999984	0	36	0.0	-62.50	306.49	-2.01	-64.51
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004999985	0	36	0.0	-44.46	306.24	-1.84	-46.30
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004999986	0	36	0.0	-45.23	306.25	-1.84	-47.07
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004999987	1	37	0.0	-50.28	312.80	-1.34	-51.62
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250004999988	0	37	0.0	-63.32	322.89	-2.22	-65.54
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999989	0	39	0.0	-65.03	328.56	-1.17	-66.20
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250004999990	0	39	0.0	-42.96	321.51	-1.21	-44.17
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999991	1	36	0.0	-45.88	307.12	-1.92	-47.80
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004999993	0	37	0.0	-56.12	313.85	-0.97	-57.09
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999994	0	37	0.0	-64.32	319.22	-2.42	-66.74
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999995	0	35	0.0	-45.03	316.71	-0.02	-45.05
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999996	0	39	0.0	-41.78	327.85	-0.03	-41.81
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999997	0	39	0.0	-57.48	328.23	-0.14	-57.62
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999998	0	39	0.0	-42.80	325.02	-0.13	-42.93
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004999999	0	37	0.0	-66.17	314.83	-1.52	-67.69
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250005000000	0	39	0.0	-63.53	322.77	-1.40	-64.93
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250005000001	1	37	0.0	-46.23	317.81	-1.03	-47.26
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=N1	REAL250005000002	0	39	0.0	-68.76	327.77	-1.39	-70.15
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000003	0	36	0.0	-43.51	306.17	-0.86	-44.37
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)CC1	REAL250005000004	0	37	0.0	-49.12	319.08	-0.38	-49.50
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250005000005	0	35	0.0	-65.45	306.32	-0.78	-66.23
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250005000006	0	38	0.0	-64.30	321.49	0.14	-64.16
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000007	1	37	0.0	-43.59	321.42	-1.40	-44.99
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000010	0	39	0.0	-54.32	332.52	0.03	-54.29
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250005000011	1	38	0.0	-49.03	323.06	-0.91	-49.94
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250005000012	0	36	0.0	-67.83	317.06	-1.87	-69.70
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250005000014	0	38	0.0	-67.81	327.69	-0.79	-68.60
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000019	0	39	0.0	-43.59	324.70	-1.04	-44.63
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000020	0	39	0.0	-44.37	324.70	-1.04	-45.41
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000022	1	39	0.0	-46.34	328.62	-1.15	-47.49
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250005000023	0	34	0.0	-64.18	299.46	-1.94	-66.12
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250005000024	0	38	0.0	-76.42	326.47	-0.76	-77.18
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250005000025	0	38	0.0	-59.45	321.69	-0.06	-59.51
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000026	1	37	0.0	-47.12	311.33	-1.46	-48.58
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000028	0	37	0.0	-44.28	311.95	-0.11	-44.39
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000030	1	37	0.0	-47.03	310.92	-1.40	-48.43
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000031	1	37	0.0	-47.45	311.32	-1.46	-48.91
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000032	0	38	0.0	-63.22	322.09	-0.68	-63.90
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000033	1	40	0.0	-46.36	318.25	-1.14	-47.50
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000034	1	40	0.0	-46.31	317.94	-1.13	-47.44
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000035	0	40	0.0	-41.94	317.12	-0.98	-42.92
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000036	0	38	0.0	-40.83	304.64	-0.46	-41.29
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000037	0	40	0.0	-42.39	317.12	-0.98	-43.37
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000038	0	41	0.0	-38.39	321.75	0.35	-38.04
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)[C@H]2C[C@H]21	REAL250005000039	0	39	0.0	-73.53	315.15	-0.89	-74.42
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250005000040	0	41	0.0	-49.44	316.03	0.25	-49.19
O=C([N-]S(=O)(=O)CC1CCOC1)C12CCC1CC[NH2+]2	REAL250005000041	0	39	0.0	-49.21	307.08	0.12	-49.09
O=C([N-]S(=O)(=O)CC1CCOC1)C12CC(C1)C[NH2+]2	REAL250005000043	0	36	0.0	-50.31	294.91	-0.94	-51.25
O=C([N-]S(=O)(=O)CC1CCOC1)C12CCC(C[NH2+]1)C2	REAL250005000044	0	39	0.0	-47.55	307.69	-0.29	-47.84
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000045	1	38	0.0	-46.15	314.56	-1.32	-47.47
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000046	0	43	0.0	-42.03	338.62	-0.20	-42.23
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000047	0	43	0.0	-42.45	338.62	-0.20	-42.65
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000048	0	41	0.0	-60.19	325.44	0.40	-59.79
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000049	0	38	0.0	-56.66	305.83	-0.76	-57.42
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CCC[NH2+]CC1	REAL250005000050	0	39	0.0	-73.70	307.33	0.25	-73.45
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000051	0	37	0.0	-68.21	297.41	-2.03	-70.24
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000052	0	43	0.0	-66.80	327.78	-1.20	-68.00
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000053	0	41	0.0	-58.47	318.18	-0.43	-58.90
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000054	0	35	0.0	-49.07	289.54	-2.09	-51.16
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000055	0	37	0.0	-61.25	295.75	-2.16	-63.41
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000056	0	36	0.0	-79.87	297.32	-1.53	-81.40
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000057	0	38	0.0	-42.78	302.75	-0.98	-43.76
CC(C)C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C(C)[NH3+]	REAL250005000058	0	43	0.0	-65.61	326.70	-0.92	-66.53
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000059	1	38	0.0	-51.92	322.60	-1.37	-53.29
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000060	0	41	0.0	-68.35	320.72	-1.01	-69.36
CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC[NH2+]1	REAL250005000061	0	41	0.0	-46.55	315.19	0.58	-45.97
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000062	0	38	0.0	-60.22	309.61	-0.46	-60.68
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CO1	REAL250005000063	0	35	0.0	-77.94	302.27	-2.19	-80.13
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000065	0	38	0.0	-69.35	309.95	-2.68	-72.03
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000066	0	38	0.0	-61.05	308.69	-1.30	-62.35
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CCOC3)(C1)C2	REAL250005000067	0	39	0.0	-84.26	320.62	-0.89	-85.15
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000068	0	41	0.0	-57.12	321.74	0.01	-57.11
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000069	0	38	0.0	-71.15	309.77	-1.45	-72.60
O=C([N-]S(=O)(=O)CC1CCOC1)C(F)C1CC[NH2+]C1	REAL250005000070	0	38	0.0	-63.78	306.83	-0.61	-64.39
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000071	0	39	0.0	-54.27	317.67	-3.23	-57.50
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000073	0	38	0.0	-40.84	300.09	-1.34	-42.18
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000074	0	41	0.0	-68.29	323.68	-0.99	-69.28
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000075	0	41	0.0	-46.48	313.06	-1.02	-47.50
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000076	0	41	0.0	-57.22	317.38	-1.21	-58.43
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000077	0	41	0.0	-68.81	322.64	-0.87	-69.68
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[NH2+]1	REAL250005000078	0	41	0.0	-64.06	324.05	0.08	-63.98
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000079	0	35	0.0	-57.09	288.73	-2.02	-59.11
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000080	0	39	0.0	-65.73	308.86	-1.99	-67.72
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005000081	0	36	0.0	-44.90	290.35	-0.84	-45.74
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000082	0	36	0.0	-48.58	289.28	-2.23	-50.81
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000084	0	41	0.0	-53.70	337.33	0.84	-52.86
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N=CO1	REAL250005000085	1	34	0.0	-56.59	292.86	-5.74	-62.33
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1(F)F	REAL250005000086	0	35	0.0	-58.80	300.20	-1.90	-60.70
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005000087	0	36	0.0	-42.47	288.42	-0.77	-43.24
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000088	0	41	0.0	-55.41	325.83	-0.07	-55.48
O=C([N-]S(=O)(=O)CC1CCOC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005000089	0	39	0.0	-36.84	299.92	0.66	-36.18
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005000090	0	39	0.0	-59.64	301.61	-0.44	-60.08
O=C([N-]S(=O)(=O)CC1CCOC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250005000091	0	39	0.0	-49.20	310.17	0.14	-49.06
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC[NH2+]1	REAL250005000092	0	35	0.0	-42.40	284.40	-1.23	-43.63
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC[NH2+]CC1	REAL250005000093	0	38	0.0	-66.05	301.10	-0.58	-66.63
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000096	0	34	0.0	-66.37	283.73	-2.64	-69.01
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1	REAL250005000097	0	38	0.0	-87.18	319.02	-0.27	-87.45
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC[NH2+]C1	REAL250005000098	0	38	0.0	-61.88	303.68	-0.64	-62.52
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000099	1	37	0.0	-45.53	295.45	-2.04	-47.57
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000100	1	40	0.0	-44.74	318.90	-1.39	-46.13
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000101	0	37	0.0	-71.78	305.23	-1.85	-73.63
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000103	1	34	0.0	-44.98	280.25	-2.65	-47.63
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000105	0	43	0.0	-41.36	334.63	0.43	-40.93
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000107	0	43	0.0	-76.06	348.22	-0.29	-76.35
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250005000109	1	38	0.0	-53.45	304.62	-1.54	-54.99
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000110	0	38	0.0	-77.05	319.03	-0.28	-77.33
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000111	0	40	0.0	-73.67	326.73	-1.07	-74.74
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000116	0	41	0.0	-63.56	318.76	0.12	-63.44
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000117	0	34	0.0	-55.99	283.97	-1.56	-57.55
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005000118	0	36	0.0	-43.24	294.44	-0.54	-43.78
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000119	1	38	0.0	-51.23	304.81	-1.09	-52.32
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000120	0	34	0.0	-43.05	279.38	-2.61	-45.66
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000121	1	40	0.0	-49.68	317.19	-1.28	-50.96
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC[NH2+]C1	REAL250005000122	0	35	0.0	-55.18	284.45	-1.42	-56.60
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000123	0	35	0.0	-66.14	299.64	-5.58	-71.72
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000124	0	40	0.0	-63.33	316.73	-2.79	-66.12
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000125	0	38	0.0	-42.20	315.78	0.29	-41.91
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000126	0	41	0.0	-60.46	315.18	-1.12	-61.58
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000127	0	38	0.0	-52.64	315.64	0.01	-52.63
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000129	0	37	0.0	-40.25	301.27	-0.76	-41.01
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000130	0	40	0.0	-52.73	322.82	-0.18	-52.91
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000131	0	35	0.0	-39.90	291.87	-0.49	-40.39
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1CCCC[NH2+]1	REAL250005000132	0	38	0.0	-40.97	301.56	-0.40	-41.37
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000133	1	38	0.0	-48.51	324.98	-1.42	-49.93
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000134	0	34	0.0	-42.48	279.30	-1.59	-44.07
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000135	1	37	0.0	-45.16	296.35	-1.70	-46.86
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1CCC[NH2+]1	REAL250005000136	0	35	0.0	-42.93	283.38	-1.21	-44.14
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1CCCC[NH2+]1	REAL250005000138	0	38	0.0	-40.70	303.28	-0.37	-41.07
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000139	1	38	0.0	-48.01	322.77	-1.35	-49.36
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000140	1	37	0.0	-44.75	294.15	-1.64	-46.39
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000141	1	40	0.0	-44.92	312.15	-1.00	-45.92
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005000142	0	36	0.0	-70.47	294.81	-0.57	-71.04
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000143	0	38	0.0	-40.00	302.40	-0.34	-40.34
O=C([N-]S(=O)(=O)CC1CCOC1)C1C[NH2+]CCO1	REAL250005000144	0	36	0.0	-64.81	293.17	-1.88	-66.69
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000145	0	34	0.0	-42.21	284.10	-1.26	-43.47
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000146	0	35	0.0	-66.28	288.54	-2.23	-68.51
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000147	1	37	0.0	-45.42	301.75	-1.89	-47.31
O=C([N-]S(=O)(=O)CC1CCOC1)C1CSC[NH2+]1	REAL250005000148	1	33	0.0	-39.37	282.02	-1.31	-40.68
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000149	1	38	0.0	-47.64	313.92	-3.59	-51.23
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000150	0	34	0.0	-42.48	279.30	-1.59	-44.07
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000151	1	40	0.0	-45.43	323.24	-1.11	-46.54
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000153	0	41	0.0	-66.34	320.97	0.04	-66.30
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000154	0	34	0.0	-61.68	279.62	-2.75	-64.43
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[NH2+]CC1	REAL250005000155	0	41	0.0	-54.62	314.82	-0.22	-54.84
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC[NH2+]C1	REAL250005000156	0	41	0.0	-43.91	314.81	0.03	-43.88
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[NH2+]C1	REAL250005000157	0	38	0.0	-54.41	301.27	-0.84	-55.25
CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[NH2+]C1	REAL250005000158	0	41	0.0	-51.13	316.23	0.42	-50.71
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000159	0	34	0.0	-42.70	277.17	-2.55	-45.25
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000160	0	34	0.0	-43.09	277.17	-2.55	-45.64
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000161	0	41	0.0	-77.97	323.43	-0.93	-78.90
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000162	0	41	0.0	-60.43	315.50	-1.12	-61.55
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000163	0	40	0.0	-42.11	314.48	-1.30	-43.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005000165	1	35	0.0	-51.50	283.75	-2.04	-53.54
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC[NH2+]1	REAL250005000167	0	38	0.0	-47.70	303.75	-0.66	-48.36
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000168	0	39	0.0	-40.70	312.34	-2.07	-42.77
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000171	0	35	0.0	-62.64	296.03	-3.09	-65.73
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000172	0	40	0.0	-63.04	317.83	-1.68	-64.72
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000173	0	37	0.0	-65.44	301.70	-1.91	-67.35
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCCC[NH2+]1	REAL250005000174	0	41	0.0	-39.51	315.23	0.03	-39.48
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000175	0	37	0.0	-59.81	294.29	-2.35	-62.16
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250005000176	0	35	0.0	-80.78	301.96	-2.18	-82.96
O=C([N-]S(=O)(=O)CC1CCOC1)C12CCC(CC1)[NH2+]2	REAL250005000177	0	39	0.0	-47.14	307.68	-0.39	-47.53
O=C([N-]S(=O)(=O)CC1CCOC1)C1(F)CC[NH2+]C1	REAL250005000178	0	35	0.0	-55.61	288.38	-1.33	-56.94
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000179	0	40	0.0	-62.00	316.29	-3.09	-65.09
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000180	1	34	0.0	-44.92	280.25	-2.65	-47.57
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000181	0	38	0.0	-41.20	302.93	-0.80	-42.00
O=C([N-]S(=O)(=O)CC1CCOC1)C1C[NH2+]CC12CC2	REAL250005000183	0	39	0.0	-59.79	315.27	-0.28	-60.07
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000185	0	40	0.0	-68.89	308.68	-1.51	-70.40
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC12CC[NH2+]C2	REAL250005000186	0	39	0.0	-65.45	312.16	0.03	-65.42
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)C[NH2+]C1	REAL250005000187	0	35	0.0	-55.08	284.77	-1.65	-56.73
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000188	0	35	0.0	-63.55	292.44	-3.27	-66.82
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000189	0	33	0.0	-44.32	289.85	-0.77	-45.09
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000193	0	42	0.0	-62.12	335.11	-1.69	-63.81
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000194	1	43	0.0	-44.74	337.13	-0.73	-45.47
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000195	0	40	0.0	-41.55	323.39	0.17	-41.38
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005000196	0	38	0.0	-49.90	302.34	-0.35	-50.25
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000197	0	37	0.0	-40.92	300.99	-0.76	-41.68
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000198	0	40	0.0	-40.61	322.49	0.01	-40.60
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000199	0	38	0.0	-38.55	308.76	0.04	-38.51
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000200	0	39	0.0	-69.41	313.05	-1.30	-70.71
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000201	0	41	0.0	-57.20	317.41	0.00	-57.20
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000202	0	38	0.0	-64.60	304.48	-0.63	-65.23
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1C[NH2+]CCO1	REAL250005000203	0	36	0.0	-65.21	295.36	-1.94	-67.15
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005000205	0	38	0.0	-44.61	304.20	-1.50	-46.11
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)C[NH2+]CCO1	REAL250005000206	0	39	0.0	-45.93	307.16	-2.12	-48.05
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000207	1	38	0.0	-44.67	309.47	-1.03	-45.70
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000208	0	41	0.0	-66.00	324.96	0.20	-65.80
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000210	1	41	0.0	-45.24	336.06	-0.54	-45.78
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1C[NH2+]CCO1	REAL250005000211	0	36	0.0	-64.33	293.16	-1.88	-66.21
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000212	0	43	0.0	-40.69	327.89	-0.81	-41.50
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250005000213	0	41	0.0	-56.01	314.74	-0.12	-56.13
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCC1	REAL250005000214	1	38	0.0	-45.54	305.91	-1.25	-46.79
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000215	0	37	0.0	-56.79	301.37	-0.88	-57.67
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000217	0	37	0.0	-42.15	298.11	-0.91	-43.06
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000218	0	35	0.0	-65.87	286.39	-2.16	-68.03
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC[NH2+]1	REAL250005000219	0	41	0.0	-49.32	313.84	0.19	-49.13
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000220	0	37	0.0	-62.66	295.91	-2.12	-64.78
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000222	0	38	0.0	-43.79	310.47	-0.23	-44.02
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC[NH2+]CC1	REAL250005000223	0	41	0.0	-70.42	315.12	-0.15	-70.57
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000224	0	41	0.0	-41.01	322.40	0.22	-40.79
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCC[NH2+]C1	REAL250005000225	0	41	0.0	-55.38	314.34	-0.11	-55.49
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CC=N1	REAL250005000226	0	37	0.0	-68.93	314.36	-2.11	-71.04
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000227	0	40	0.0	-66.68	326.97	0.02	-66.66
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000230	1	43	0.0	-45.56	340.81	-0.59	-46.15
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000231	0	41	0.0	-57.10	317.81	-1.08	-58.18
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000232	0	43	0.0	-40.77	325.67	-0.74	-41.51
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1CSC[NH2+]1	REAL250005000233	1	33	0.0	-40.06	284.18	-1.30	-41.36
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000234	0	38	0.0	-44.29	300.72	-0.55	-44.84
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000236	1	41	0.0	-52.58	320.63	-0.92	-53.50
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCOC1	REAL250005000237	1	39	0.0	-45.70	312.70	-3.16	-48.86
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000238	0	43	0.0	-42.07	330.28	-0.60	-42.67
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000240	0	36	0.0	-41.14	291.89	-3.99	-45.13
O=C([N-]S(=O)(=O)CC1CCOC1)C1C2[NH2+]CCOC21	REAL250005000241	1	37	0.0	-58.22	301.01	-2.25	-60.47
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000242	0	38	0.0	-41.20	310.07	-3.42	-44.62
O=C([N-]S(=O)(=O)CC1CCOC1)C1C2CCC[NH2+]C21	REAL250005000243	0	39	0.0	-59.59	309.85	0.17	-59.42
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000244	1	35	0.0	-47.91	287.79	-1.92	-49.83
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000245	1	41	0.0	-54.34	318.30	-0.98	-55.32
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000246	0	41	0.0	-59.89	317.83	-0.42	-60.31
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000247	0	37	0.0	-76.28	314.05	-2.09	-78.37
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000248	1	39	0.0	-56.38	317.16	-3.08	-59.46
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000249	0	39	0.0	-63.45	309.23	-2.55	-66.00
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000250	0	37	0.0	-67.95	300.90	-2.13	-70.08
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000251	0	41	0.0	-60.00	325.45	0.40	-59.60
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000252	0	34	0.0	-42.49	279.30	-1.59	-44.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000253	0	35	0.0	-50.03	287.68	-0.60	-50.63
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000254	1	40	0.0	-45.38	323.24	-1.11	-46.49
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[C@H](O)C1	REAL250005000256	1	39	0.0	-51.78	312.82	-4.84	-56.62
O=C([N-]S(=O)(=O)CC1CCOC1)C12COC(C[NH2+]1)C2	REAL250005000258	0	37	0.0	-46.61	299.50	-2.74	-49.35
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000259	0	38	0.0	-69.03	305.67	-1.62	-70.65
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC[NH2+]C1	REAL250005000260	0	33	0.0	-66.44	277.24	-1.45	-67.89
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CCC[NH2+]C1	REAL250005000261	0	36	0.0	-65.95	292.42	-0.54	-66.49
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000262	1	35	0.0	-42.87	294.56	-2.13	-45.00
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1CCC[NH2+]C1	REAL250005000265	0	38	0.0	-62.06	303.17	-0.67	-62.73
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000266	0	39	0.0	-69.95	320.29	-0.97	-70.92
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=CO1	REAL250005000267	0	35	0.0	-52.55	298.37	-2.29	-54.84
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000268	0	41	0.0	-47.87	315.63	-0.06	-47.93
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000269	1	39	0.0	-50.40	318.97	-3.19	-53.59
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000270	0	41	0.0	-43.01	313.48	0.09	-42.92
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000271	0	41	0.0	-62.50	323.79	-0.04	-62.54
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000272	0	35	0.0	-74.86	306.76	-2.06	-76.92
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000273	0	38	0.0	-41.51	307.11	-1.00	-42.51
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000274	0	38	0.0	-41.06	307.10	-1.00	-42.06
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000275	0	38	0.0	-41.36	310.88	-0.20	-41.56
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C[NH2+]1	REAL250005000276	0	41	0.0	-47.29	316.11	0.06	-47.23
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)OC=C1	REAL250005000277	0	35	0.0	-49.90	296.69	-2.35	-52.25
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)[NH2+]C1	REAL250005000278	0	41	0.0	-40.38	325.10	0.16	-40.22
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000279	1	40	0.0	-49.91	309.92	-1.48	-51.39
O=C([N-]S(=O)(=O)CC1CCOC1)C1(CF)CC[NH2+]C1	REAL250005000280	0	38	0.0	-53.74	306.88	-0.51	-54.25
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)[NH2+]C1	REAL250005000281	0	41	0.0	-45.26	314.88	-0.03	-45.29
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000282	0	38	0.0	-67.69	316.99	-3.25	-70.94
O=C([N-]S(=O)(=O)CC1CCOC1)C1[NH2+]CCC12CC2	REAL250005000283	0	39	0.0	-43.87	313.20	0.19	-43.68
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000285	0	39	0.0	-68.76	320.36	-1.04	-69.80
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000286	0	38	0.0	-67.80	312.66	-1.44	-69.24
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000287	0	41	0.0	-72.88	329.31	-0.60	-73.48
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000288	0	38	0.0	-70.01	309.37	-1.52	-71.53
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005000289	0	38	0.0	-54.75	305.04	-1.67	-56.42
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000290	1	37	0.0	-39.28	311.17	-2.44	-41.72
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)[NH2+]1	REAL250005000291	0	41	0.0	-38.15	322.09	0.38	-37.77
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000292	0	40	0.0	-64.33	320.15	-1.10	-65.43
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000293	0	38	0.0	-64.17	308.42	-1.13	-65.30
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000294	0	37	0.0	-53.67	305.65	-0.71	-54.38
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000295	0	41	0.0	-68.29	323.68	-0.99	-69.28
CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC[NH2+]C1	REAL250005000297	0	41	0.0	-65.54	321.55	-0.12	-65.66
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000298	0	41	0.0	-41.79	325.48	-0.06	-41.85
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000299	0	41	0.0	-41.52	326.20	-0.09	-41.61
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCO1	REAL250005000300	0	39	0.0	-48.80	310.48	-2.74	-51.54
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC=CC1	REAL250005000301	1	36	0.0	-50.74	293.97	-1.58	-52.32
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000302	0	34	0.0	-67.07	290.20	-2.60	-69.67
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000303	0	43	0.0	-69.03	332.07	-0.51	-69.54
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCCC1	REAL250005000304	1	41	0.0	-47.88	316.71	-0.52	-48.40
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[C@@H]([NH3+])C1	REAL250005000306	0	41	0.0	-66.75	322.02	-1.07	-67.82
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000307	1	41	0.0	-47.60	335.77	-2.62	-50.22
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000308	0	41	0.0	-42.45	325.34	-0.18	-42.63
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)CO1	REAL250005000309	0	39	0.0	-68.97	315.69	-3.18	-72.15
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000310	0	38	0.0	-53.17	318.45	-0.16	-53.33
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000311	0	41	0.0	-66.35	320.97	0.04	-66.31
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000312	1	43	0.0	-43.08	329.41	-0.67	-43.75
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000313	0	41	0.0	-68.19	321.70	-0.93	-69.12
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000315	0	37	0.0	-82.74	314.96	-2.18	-84.92
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=NO1	REAL250005000317	1	34	0.0	-83.01	298.67	-3.01	-86.02
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000318	0	38	0.0	-60.50	304.89	-1.71	-62.21
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCOC3)C[C@@H]12	REAL250005000320	0	36	0.0	-68.66	300.32	-1.44	-70.10
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000323	0	43	0.0	-42.40	334.27	-0.47	-42.87
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250005000324	0	39	0.0	-49.13	309.65	-1.44	-50.57
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000325	0	35	0.0	-69.46	300.70	-4.05	-73.51
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=NN1	REAL250005000325	1	35	0.0	-85.64	300.61	-4.05	-89.69
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000326	0	41	0.0	-38.46	321.27	0.33	-38.13
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000328	0	40	0.0	-40.82	309.36	-1.12	-41.94
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000329	0	40	0.0	-41.75	312.27	-1.24	-42.99
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000330	0	41	0.0	-38.42	321.24	0.33	-38.09
CC12CC(C(=O)[N-]S(=O)(=O)CC3CCOC3)(C1)[NH2+]C2	REAL250005000331	0	39	0.0	-46.93	314.54	-0.44	-47.37
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000332	0	43	0.0	-41.88	334.27	-0.47	-42.35
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000333	0	41	0.0	-66.40	321.46	0.06	-66.34
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1CCOC1)C[NH2+]C2	REAL250005000335	0	39	0.0	-63.10	313.38	-0.17	-63.27
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000336	0	39	0.0	-44.72	302.02	-3.25	-47.97
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000337	0	37	0.0	-41.82	295.62	-1.74	-43.56
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000338	0	37	0.0	-42.18	295.62	-1.74	-43.92
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000339	0	38	0.0	-54.66	304.48	-1.58	-56.24
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3CCOC3)(C1)OC2	REAL250005000340	0	37	0.0	-74.32	304.75	-3.77	-78.09
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000344	1	37	0.0	-45.21	299.53	-1.82	-47.03
CC1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CC[NH2+]C1	REAL250005000345	0	41	0.0	-54.36	317.14	-0.27	-54.63
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000346	0	37	0.0	-68.27	301.83	-2.03	-70.30
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000347	0	38	0.0	-46.92	304.65	-1.36	-48.28
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000348	0	39	0.0	-57.83	310.72	-1.28	-59.11
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005000349	0	39	0.0	-68.49	310.58	-0.23	-68.72
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)CO1	REAL250005000350	0	39	0.0	-67.78	314.29	-3.21	-70.99
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC[NH2+]CCC1	REAL250005000351	0	39	0.0	-69.27	307.24	0.12	-69.15
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC([NH3+])C1	REAL250005000352	0	38	0.0	-66.17	307.80	-1.71	-67.88
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000353	0	39	0.0	-69.90	317.45	-0.74	-70.64
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000354	0	41	0.0	-54.32	317.82	-0.23	-54.55
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005000355	0	41	0.0	-67.09	323.14	-1.02	-68.11
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC=CC1	REAL250005000356	0	39	0.0	-56.60	311.07	-0.29	-56.89
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC[NH2+]C12CC2	REAL250005000357	0	39	0.0	-56.15	315.18	-0.25	-56.40
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000358	0	38	0.0	-75.93	311.82	-1.45	-77.38
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000359	0	38	0.0	-69.94	312.89	-1.36	-71.30
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCOC3)C[C@H]12	REAL250005000360	0	36	0.0	-76.80	299.34	-1.47	-78.27
O=C([N-]S(=O)(=O)CC1CCOC1)C1C=CC[NH2+]C1	REAL250005000361	0	36	0.0	-58.48	295.29	-0.77	-59.25
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000363	1	39	0.0	-40.05	309.54	-1.74	-41.79
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005000364	0	39	0.0	-41.51	304.62	-0.10	-41.61
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C[NH2+]1	REAL250005000365	0	38	0.0	-55.24	305.47	-0.73	-55.97
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000366	0	31	0.0	-63.01	290.06	-2.24	-65.25
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000367	1	28	0.0	-45.46	268.13	-3.06	-48.52
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000368	1	31	0.0	-43.85	286.57	-2.25	-46.10
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000370	0	28	0.0	-42.03	268.75	-1.71	-43.74
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000372	0	31	0.0	-53.16	290.30	-1.16	-54.32
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000373	0	31	0.0	-42.73	285.73	-2.18	-44.91
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000374	1	28	0.0	-44.68	268.12	-3.06	-47.74
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000375	0	31	0.0	-40.86	285.63	-1.20	-42.06
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000376	1	28	0.0	-44.68	267.74	-3.00	-47.68
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000377	0	31	0.0	-40.56	290.43	-0.85	-41.41
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000378	0	31	0.0	-40.70	285.63	-1.19	-41.89
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000379	0	31	0.0	-58.73	285.96	-2.35	-61.08
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000380	0	31	0.0	-41.32	285.71	-2.18	-43.50
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000381	0	31	0.0	-42.72	285.72	-2.18	-44.90
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000382	1	31	0.0	-42.99	286.57	-2.25	-45.24
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000383	0	30	0.0	-42.63	296.18	-0.36	-42.99
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000384	0	31	0.0	-40.66	285.62	-1.19	-41.85
O=C([N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1)C1=CC[NH2+]C1	REAL250005000385	0	30	0.0	-61.74	285.79	-1.13	-62.87
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000389	0	29	0.0	-60.13	278.91	-2.28	-62.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)N=N1	REAL250005000390	1	37	0.0	-49.43	313.53	-2.12	-51.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)N=N1	REAL250005000391	1	37	0.0	-50.86	313.53	-2.11	-52.97
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000392	0	37	0.0	-47.26	313.97	-1.73	-48.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)N=N1	REAL250005000393	0	35	0.0	-44.19	300.01	-1.14	-45.33
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000394	0	37	0.0	-49.26	313.97	-1.73	-50.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)N=N1	REAL250005000395	0	38	0.0	-43.17	315.89	-0.35	-43.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)N=N1	REAL250005000396	0	36	0.0	-75.02	310.56	-1.67	-76.69
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCCC1	REAL250005000397	0	38	0.0	-51.60	312.86	-0.50	-52.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)N=N1	REAL250005000398	0	36	0.0	-49.48	303.22	-0.76	-50.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)N=N1	REAL250005000400	0	33	0.0	-48.03	290.31	-1.74	-49.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)N=N1	REAL250005000401	0	36	0.0	-51.05	304.57	-1.09	-52.14
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000402	1	35	0.0	-49.65	309.96	-2.09	-51.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)N=N1	REAL250005000403	0	38	0.0	-65.12	322.29	-0.37	-65.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)N=N1	REAL250005000404	0	35	0.0	-62.62	295.11	-1.55	-64.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)N=N1	REAL250005000405	0	36	0.0	-75.46	304.15	-0.55	-76.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])N=N1	REAL250005000406	0	34	0.0	-71.69	292.81	-2.76	-74.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)N=N1	REAL250005000407	0	38	0.0	-62.80	315.79	-1.24	-64.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)N=N1	REAL250005000408	0	32	0.0	-55.40	286.48	-2.86	-58.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])N=N1	REAL250005000409	0	34	0.0	-64.49	291.15	-2.89	-67.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)N=N1	REAL250005000410	0	33	0.0	-79.96	294.94	-2.39	-82.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)N=N1	REAL250005000411	0	35	0.0	-49.56	301.78	-1.93	-51.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)N=N1	REAL250005000412	1	35	0.0	-54.80	318.15	-2.15	-56.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)N=N1	REAL250005000413	0	38	0.0	-70.65	315.60	-1.75	-72.40
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC[NH2+]1	REAL250005000414	0	38	0.0	-47.95	313.85	-0.23	-48.18
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C1	REAL250005000415	0	35	0.0	-64.03	304.24	-1.19	-65.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)N=N1	REAL250005000416	0	32	0.0	-80.24	299.88	-3.04	-83.28
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000418	0	35	0.0	-73.10	305.34	-3.36	-76.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)N=N1	REAL250005000419	0	35	0.0	-68.16	305.53	-2.07	-70.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)N=N1	REAL250005000420	0	36	0.0	-86.91	315.27	-1.62	-88.53
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000421	0	38	0.0	-62.86	321.60	-0.67	-63.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)N=N1	REAL250005000422	0	35	0.0	-74.95	304.41	-2.17	-77.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])N=N1	REAL250005000423	0	35	0.0	-47.81	295.01	-2.14	-49.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)N=N1	REAL250005000424	0	38	0.0	-73.16	318.57	-1.72	-74.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])N=N1	REAL250005000425	0	38	0.0	-54.77	307.68	-1.65	-56.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)N=N1	REAL250005000426	0	38	0.0	-63.59	312.03	-1.90	-65.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])N=N1	REAL250005000427	0	38	0.0	-72.30	320.19	-1.67	-73.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)N=N1	REAL250005000428	0	38	0.0	-65.40	319.73	-0.71	-66.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])N=N1	REAL250005000429	0	32	0.0	-63.22	283.26	-2.72	-65.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)N=N1	REAL250005000430	0	33	0.0	-47.35	289.30	-1.23	-48.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])N=N1	REAL250005000431	0	33	0.0	-45.15	286.12	-2.90	-48.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)N=N1	REAL250005000432	0	38	0.0	-58.56	331.97	0.13	-58.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)N=N1	REAL250005000433	1	31	0.0	-62.43	289.72	-6.52	-68.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)N=N1	REAL250005000434	0	33	0.0	-47.74	281.89	-1.40	-49.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)N=N1	REAL250005000435	0	38	0.0	-59.64	320.10	-0.85	-60.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)N=N1	REAL250005000436	0	36	0.0	-44.95	295.47	-0.13	-45.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)N=N1	REAL250005000437	0	36	0.0	-64.55	298.00	-1.22	-65.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)N=N1	REAL250005000438	0	36	0.0	-49.77	304.82	-0.59	-50.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)N=N1	REAL250005000439	0	32	0.0	-45.31	279.81	-1.99	-47.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)N=N1	REAL250005000440	0	35	0.0	-70.92	297.95	-1.37	-72.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])N=N1	REAL250005000443	0	31	0.0	-69.79	279.14	-3.41	-73.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)N=N1	REAL250005000444	0	35	0.0	-63.27	297.83	-1.37	-64.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)N=N1	REAL250005000445	1	34	0.0	-48.82	291.76	-2.48	-51.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)N=N1	REAL250005000446	1	37	0.0	-48.68	314.62	-2.16	-50.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])N=N1	REAL250005000447	0	34	0.0	-75.08	300.64	-2.62	-77.70
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000449	1	31	0.0	-50.79	274.87	-3.37	-54.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)N=N1	REAL250005000452	1	35	0.0	-50.11	299.52	-2.35	-52.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])N=N1	REAL250005000453	0	37	0.0	-77.15	322.13	-1.84	-78.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)N=N1	REAL250005000455	0	38	0.0	-67.64	316.38	-0.67	-68.31
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000456	0	31	0.0	-58.86	279.38	-2.33	-61.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)N=N1	REAL250005000457	0	33	0.0	-44.98	288.34	-1.24	-46.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)N=N1	REAL250005000458	1	35	0.0	-47.53	300.19	-1.87	-49.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])N=N1	REAL250005000459	0	31	0.0	-47.90	274.79	-3.34	-51.24
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000460	1	37	0.0	-47.21	312.33	-2.10	-49.31
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001461	1	42	0.0	-46.57	341.22	2.47	-44.10
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005001462	0	38	0.0	-72.34	324.19	2.93	-69.41
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250005001463	0	40	0.0	-41.29	331.69	3.20	-38.09
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250005001464	0	38	0.0	-65.74	322.23	1.59	-64.15
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001465	0	36	0.0	-43.44	310.95	2.27	-41.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005001466	0	37	0.0	-67.99	315.40	1.31	-66.68
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001467	1	39	0.0	-46.59	328.60	1.65	-44.94
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001468	0	36	0.0	-43.74	306.16	1.95	-41.79
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001469	1	42	0.0	-46.61	350.10	2.43	-44.18
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250005001470	0	36	0.0	-63.10	306.48	0.79	-62.31
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C1	REAL250005001471	0	40	0.0	-57.81	330.71	2.60	-55.21
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250005001472	0	36	0.0	-44.67	306.23	0.92	-43.75
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250005001473	0	36	0.0	-44.65	306.24	0.92	-43.73
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C1	REAL250005001474	0	42	0.0	-42.25	338.43	2.35	-39.90
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005001475	1	37	0.0	-53.45	312.30	1.41	-52.04
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250005001477	0	40	0.0	-47.89	330.60	2.88	-45.01
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250005001479	0	37	0.0	-64.23	322.89	0.45	-63.78
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250005001480	0	42	0.0	-64.78	344.68	1.86	-62.92
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250005001481	0	39	0.0	-66.71	328.56	1.63	-65.08
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250005001482	0	39	0.0	-42.67	321.44	1.49	-41.18
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001483	1	36	0.0	-46.21	307.10	0.89	-45.32
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250005001484	0	40	0.0	-42.66	332.00	2.67	-39.99
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C1	REAL250005001486	0	42	0.0	-70.93	335.53	2.02	-68.91
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250005001487	0	37	0.0	-56.52	313.84	1.82	-54.70
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001488	0	37	0.0	-64.49	321.51	0.20	-64.29
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001489	0	35	0.0	-45.44	316.70	2.77	-42.67
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=C1	REAL250005001490	0	42	0.0	-42.73	350.24	3.71	-39.02
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CCC1	REAL250005001491	0	40	0.0	-49.95	328.71	3.15	-46.80
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001492	0	39	0.0	-42.08	327.84	2.79	-39.29
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001493	0	42	0.0	-41.64	349.34	3.55	-38.09
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C1	REAL250005001494	0	40	0.0	-40.09	337.82	3.50	-36.59
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250005001495	0	40	0.0	-66.48	331.59	2.90	-63.58
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250005001496	0	38	0.0	-65.82	322.23	1.59	-64.23
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250005001497	0	40	0.0	-46.26	331.05	2.03	-44.23
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250005001498	1	40	0.0	-46.39	338.54	2.44	-43.95
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250005001499	0	38	0.0	-65.83	322.24	1.59	-64.24
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250005001500	1	40	0.0	-47.31	334.99	2.22	-45.09
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001501	0	39	0.0	-58.26	328.22	2.66	-55.60
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001502	0	39	0.0	-44.84	322.41	2.65	-42.19
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005001503	0	37	0.0	-68.00	315.46	1.31	-66.69
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250005001504	0	39	0.0	-64.25	322.77	1.41	-62.84
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001505	0	42	0.0	-68.40	353.82	3.56	-64.84
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C1	REAL250005001506	0	40	0.0	-45.62	327.29	2.95	-42.67
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250005001508	0	38	0.0	-41.68	318.35	-0.51	-42.19
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005001509	1	37	0.0	-49.24	314.65	1.62	-47.62
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250005001510	0	39	0.0	-69.84	327.75	1.41	-68.43
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001511	0	36	0.0	-43.76	306.15	1.95	-41.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CC1	REAL250005001512	0	37	0.0	-50.87	319.06	2.43	-48.44
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001513	1	42	0.0	-46.67	350.09	2.43	-44.24
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250005001515	0	40	0.0	-70.84	332.55	1.91	-68.93
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005001516	0	35	0.0	-67.82	306.29	2.04	-65.78
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250005001517	0	38	0.0	-67.17	321.49	2.93	-64.24
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001518	1	37	0.0	-43.98	321.41	1.41	-42.57
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250005001521	0	40	0.0	-59.58	330.19	2.84	-56.74
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250005001522	0	40	0.0	-42.71	331.98	2.67	-40.04
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250005001523	0	40	0.0	-42.73	332.48	2.66	-40.07
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=C1	REAL250005001524	1	42	0.0	-49.82	336.49	2.03	-47.79
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C1	REAL250005001525	0	40	0.0	-68.84	339.52	2.11	-66.73
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250005001526	0	40	0.0	-71.81	336.22	2.02	-69.79
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250005001527	0	40	0.0	-55.16	331.41	1.84	-53.32
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001528	0	42	0.0	-65.58	347.01	2.44	-63.14
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250005001529	0	40	0.0	-65.90	337.49	2.34	-63.56
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001530	0	39	0.0	-55.00	332.51	2.83	-52.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005001531	1	38	0.0	-51.77	322.95	1.91	-49.86
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005001532	0	36	0.0	-68.53	317.06	0.94	-67.59
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001533	0	40	0.0	-54.55	345.31	3.38	-51.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250005001535	0	40	0.0	-61.80	331.62	1.86	-59.94
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250005001536	0	38	0.0	-69.84	327.69	2.03	-67.81
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C1	REAL250005001540	0	42	0.0	-42.29	338.42	2.35	-39.94
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C1	REAL250005001541	0	42	0.0	-42.24	338.84	2.33	-39.91
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001543	0	39	0.0	-43.78	324.69	1.73	-42.05
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001544	0	39	0.0	-43.82	324.69	1.73	-42.09
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250005001545	0	40	0.0	-52.88	332.35	1.85	-51.03
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001547	1	39	0.0	-46.63	328.59	1.65	-44.98
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250005001548	0	40	0.0	-50.04	332.41	2.34	-47.70
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005001549	0	34	0.0	-65.03	299.44	0.86	-64.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250005001550	0	40	0.0	-67.98	334.66	1.83	-66.15
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250005001551	0	38	0.0	-78.12	326.46	2.05	-76.07
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005001552	0	38	0.0	-60.13	321.70	2.73	-57.40
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C1	REAL250005001553	0	40	0.0	-56.35	332.33	2.81	-53.54
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005001554	1	42	0.0	-47.26	339.49	2.29	-44.97
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005001555	1	42	0.0	-46.94	339.18	2.30	-44.64
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001556	0	42	0.0	-43.28	340.58	2.39	-40.89
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005001557	0	40	0.0	-41.47	324.38	3.10	-38.37
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001558	0	42	0.0	-43.54	340.58	2.39	-41.15
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005001559	0	38	0.0	-50.08	316.05	2.50	-47.58
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001560	1	40	0.0	-46.79	335.81	2.11	-44.68
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005001561	0	40	0.0	-57.51	325.12	2.73	-54.78
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005001562	0	39	0.0	-69.52	318.52	1.41	-68.11
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005001563	0	37	0.0	-49.78	313.10	1.28	-48.50
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005001564	0	39	0.0	-62.27	316.86	1.29	-60.98
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005001565	0	38	0.0	-80.66	320.65	1.85	-78.81
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005001566	0	40	0.0	-46.77	327.52	2.29	-44.48
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)C1	REAL250005001567	0	40	0.0	-61.50	330.86	2.98	-58.52
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005001568	0	40	0.0	-61.91	331.60	2.06	-59.85
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005001569	0	40	0.0	-72.72	329.55	2.07	-70.65
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005001570	0	40	0.0	-41.49	321.63	2.01	-39.48
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005001571	0	37	0.0	-58.70	308.42	1.45	-57.25
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005001572	0	38	0.0	-45.65	310.52	2.67	-42.98
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005001573	0	38	0.0	-48.83	312.68	1.14	-47.69
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005001574	0	38	0.0	-43.31	310.30	2.62	-40.69
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005001575	0	37	0.0	-43.10	304.19	2.30	-40.80
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005001576	0	40	0.0	-67.11	323.10	2.88	-64.23
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005001577	0	36	0.0	-67.59	304.84	0.80	-66.79
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005001578	0	40	0.0	-62.10	322.98	2.84	-59.26
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005001579	1	33	0.0	-47.03	282.66	0.05	-46.98
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005001580	1	39	0.0	-46.45	316.71	1.40	-45.05
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005001581	1	42	0.0	-45.33	340.15	2.04	-43.29
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005001582	0	39	0.0	-73.06	326.34	1.59	-71.47
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001584	1	36	0.0	-45.58	301.51	0.79	-44.79
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001586	0	33	0.0	-44.29	283.54	1.33	-42.96
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005001588	1	40	0.0	-53.01	323.92	1.94	-51.07
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005001589	0	42	0.0	-75.11	347.84	2.37	-72.74
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001591	0	36	0.0	-56.90	305.09	1.88	-55.02
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005001592	0	38	0.0	-43.72	314.51	2.93	-40.79
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005001593	1	40	0.0	-50.41	325.93	2.35	-48.06
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005001594	0	36	0.0	-44.07	300.50	0.83	-43.24
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001595	1	42	0.0	-49.31	338.18	2.11	-47.20
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005001596	0	37	0.0	-56.17	304.23	2.11	-54.06
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005001597	0	37	0.0	-67.38	320.76	-2.13	-69.51
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005001598	0	40	0.0	-42.78	336.89	3.74	-39.04
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005001599	0	40	0.0	-53.46	336.76	3.45	-50.01
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005001600	0	39	0.0	-40.95	322.38	2.68	-38.27
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005001601	0	42	0.0	-53.61	343.94	3.27	-50.34
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005001602	0	37	0.0	-40.90	315.34	2.88	-38.02
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005001603	1	33	0.0	-47.34	283.04	-0.02	-47.36
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005001604	0	40	0.0	-41.45	323.08	3.13	-38.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001605	0	36	0.0	-43.21	300.55	1.84	-41.37
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005001606	1	39	0.0	-46.47	316.70	1.40	-45.07
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005001607	0	37	0.0	-42.89	304.95	2.30	-40.59
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005001608	0	40	0.0	-41.35	324.42	3.08	-38.27
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005001609	1	33	0.0	-47.25	283.05	-0.02	-47.27
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005001610	1	39	0.0	-45.80	317.62	1.73	-44.07
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001611	1	42	0.0	-45.88	335.61	2.36	-43.52
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005001612	0	38	0.0	-72.10	318.34	2.85	-69.25
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005001613	0	40	0.0	-41.34	325.86	3.03	-38.31
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005001614	0	38	0.0	-65.34	315.17	1.55	-63.79
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001615	0	36	0.0	-42.87	305.22	2.18	-40.69
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005001616	0	37	0.0	-67.58	309.81	1.21	-66.37
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001617	1	39	0.0	-46.02	323.00	1.55	-44.47
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001618	0	36	0.0	-43.26	300.56	1.84	-41.42
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001619	1	42	0.0	-46.03	344.50	2.33	-43.70
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005001620	0	36	0.0	-62.67	300.88	0.68	-61.99
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005001621	0	40	0.0	-57.23	323.64	2.59	-54.64
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005001622	0	36	0.0	-44.06	300.51	0.83	-43.23
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005001623	0	36	0.0	-44.22	300.50	0.83	-43.39
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005001624	0	42	0.0	-41.96	332.69	2.25	-39.71
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005001625	1	37	0.0	-52.10	307.11	1.34	-50.76
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005001627	0	40	0.0	-47.47	324.99	2.79	-44.68
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005001629	0	37	0.0	-63.85	317.15	0.36	-63.49
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005001630	0	42	0.0	-64.25	338.95	1.77	-62.48
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005001631	0	39	0.0	-66.29	322.82	1.53	-64.76
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005001632	0	39	0.0	-60.79	315.41	1.09	-59.70
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001633	1	36	0.0	-45.73	301.49	0.79	-44.94
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005001634	0	40	0.0	-42.30	326.39	2.57	-39.73
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005001636	0	42	0.0	-70.35	329.79	1.92	-68.43
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005001637	0	37	0.0	-55.91	308.13	1.73	-54.18
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001638	0	37	0.0	-64.13	315.89	0.10	-64.03
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001639	0	35	0.0	-44.89	310.97	2.67	-42.22
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005001640	0	42	0.0	-42.14	344.50	3.62	-38.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CCC1	REAL250005001641	0	40	0.0	-50.28	323.26	3.10	-47.18
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001642	0	39	0.0	-41.62	322.25	2.68	-38.94
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001643	0	42	0.0	-41.17	343.74	3.44	-37.73
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005001644	0	40	0.0	-39.54	332.22	3.41	-36.13
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005001645	0	40	0.0	-65.99	324.52	2.87	-63.12
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005001646	0	38	0.0	-65.13	316.50	1.50	-63.63
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005001647	0	40	0.0	-45.61	325.44	1.93	-43.68
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005001648	1	40	0.0	-45.75	332.93	2.34	-43.41
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005001649	0	38	0.0	-65.33	315.16	1.57	-63.76
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005001650	1	40	0.0	-46.59	329.24	2.13	-44.46
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001651	0	39	0.0	-57.77	322.63	2.56	-55.21
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001652	0	39	0.0	-42.03	317.79	2.60	-39.43
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005001653	0	37	0.0	-66.05	307.76	1.26	-64.79
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005001654	0	39	0.0	-63.69	317.03	1.32	-62.37
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001655	0	42	0.0	-67.90	348.09	3.47	-64.43
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005001656	0	40	0.0	-44.91	320.23	2.92	-41.99
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005001658	0	38	0.0	-41.58	312.72	-0.61	-42.19
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005001659	1	37	0.0	-48.54	307.58	1.60	-46.94
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005001660	0	39	0.0	-69.28	322.16	1.31	-67.97
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001661	0	36	0.0	-43.25	300.55	1.85	-41.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CC1	REAL250005001662	0	37	0.0	-50.43	309.83	2.84	-47.59
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001663	1	42	0.0	-46.14	344.49	2.33	-43.81
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005001665	0	40	0.0	-68.54	326.17	1.80	-66.74
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005001666	0	35	0.0	-67.26	300.55	1.95	-65.31
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005001667	0	38	0.0	-66.59	315.74	2.84	-63.75
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001668	1	37	0.0	-43.38	315.82	1.31	-42.07
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005001671	0	40	0.0	-62.15	322.97	2.85	-59.30
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005001672	0	40	0.0	-42.29	326.24	2.58	-39.71
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005001673	0	40	0.0	-42.34	330.43	2.37	-39.97
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005001674	1	42	0.0	-49.22	330.88	1.93	-47.29
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005001675	0	40	0.0	-68.34	333.92	2.01	-66.33
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005001676	0	40	0.0	-71.39	330.61	1.92	-69.47
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005001677	0	40	0.0	-56.97	326.19	1.86	-55.11
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001678	0	42	0.0	-65.18	341.27	2.35	-62.83
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005001679	0	40	0.0	-65.29	331.75	2.25	-63.04
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001680	0	39	0.0	-54.49	326.78	2.73	-51.76
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005001681	1	38	0.0	-51.43	317.33	1.80	-49.63
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005001682	0	36	0.0	-68.18	311.46	0.84	-67.34
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001683	0	40	0.0	-54.04	339.58	3.29	-50.75
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005001685	0	40	0.0	-61.66	326.02	1.76	-59.90
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005001686	0	38	0.0	-69.46	321.95	1.94	-67.52
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005001690	0	42	0.0	-41.95	332.70	2.26	-39.69
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005001691	0	42	0.0	-42.96	335.73	2.13	-40.83
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001693	0	39	0.0	-43.13	318.95	1.63	-41.50
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001694	0	39	0.0	-43.36	319.08	1.62	-41.74
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005001695	0	40	0.0	-52.03	326.61	1.76	-50.27
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001697	1	39	0.0	-46.19	322.98	1.55	-44.64
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005001698	0	40	0.0	-49.14	326.80	2.24	-46.90
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005001699	0	34	0.0	-64.41	293.82	0.76	-63.65
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005001700	0	40	0.0	-67.29	328.94	1.74	-65.55
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005001701	0	38	0.0	-77.58	320.86	1.95	-75.63
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005001702	0	38	0.0	-59.57	314.60	2.70	-56.87
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005001703	0	40	0.0	-56.70	324.92	2.73	-53.97
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250005001704	1	37	0.0	-46.53	313.16	-0.99	-47.52
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250005001706	0	37	0.0	-43.53	313.79	0.37	-43.16
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250005001708	1	37	0.0	-46.36	312.80	-0.92	-47.28
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250005001709	1	37	0.0	-46.29	312.78	-0.93	-47.22
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250005001710	0	38	0.0	-63.46	323.95	-0.21	-63.67
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C12CC(C1)C[NH2+]2	REAL250005001711	0	35	0.0	-50.12	306.88	1.98	-48.14
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001712	0	36	0.0	-68.84	309.27	0.91	-67.93
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250005001713	0	34	0.0	-49.24	303.71	0.78	-48.46
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001714	0	36	0.0	-62.16	304.54	0.66	-61.50
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL250005001715	0	35	0.0	-80.19	311.40	1.34	-78.85
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001716	0	34	0.0	-58.03	300.48	0.88	-57.15
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005001717	0	35	0.0	-45.68	302.45	2.12	-43.56
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005001718	0	35	0.0	-44.77	300.81	2.02	-42.75
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CCC[NH2+]1	REAL250005001719	0	34	0.0	-42.74	296.99	1.75	-40.99
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001720	0	33	0.0	-66.99	295.59	0.30	-66.69
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001721	1	30	0.0	-46.88	273.27	-0.45	-47.33
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001722	1	36	0.0	-46.47	307.31	0.90	-45.57
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001723	0	36	0.0	-72.28	317.09	1.09	-71.19
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001724	1	33	0.0	-45.42	292.10	0.29	-45.13
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001726	0	30	0.0	-44.29	274.28	0.82	-43.47
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001728	0	33	0.0	-56.62	295.83	1.38	-55.24
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005001729	0	35	0.0	-43.79	306.32	2.35	-41.44
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001730	0	33	0.0	-43.58	291.24	0.33	-43.25
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC[NH2+]C1	REAL250005001731	0	34	0.0	-55.96	296.30	1.53	-54.43
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001732	0	36	0.0	-40.95	313.13	2.19	-38.76
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001733	0	34	0.0	-40.89	305.94	2.38	-38.51
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001734	1	30	0.0	-46.93	273.27	-0.45	-47.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001735	0	33	0.0	-43.11	291.16	1.36	-41.75
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001736	1	36	0.0	-46.45	307.31	0.90	-45.55
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)[C@@H]1CCC[NH2+]1	REAL250005001737	0	34	0.0	-44.39	296.71	1.69	-42.70
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001738	1	30	0.0	-47.11	273.65	-0.52	-47.63
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001739	1	36	0.0	-46.07	306.91	0.89	-45.18
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005001740	0	35	0.0	-71.55	309.08	2.34	-69.21
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001741	0	33	0.0	-42.89	295.96	1.68	-41.21
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL250005001742	0	34	0.0	-67.25	300.46	0.71	-66.54
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001743	1	36	0.0	-45.81	313.60	1.05	-44.76
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001744	0	33	0.0	-43.11	291.16	1.35	-41.76
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001745	0	33	0.0	-62.25	291.48	0.19	-62.06
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001746	0	33	0.0	-43.61	291.24	0.32	-43.29
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001747	0	33	0.0	-44.23	291.24	0.33	-43.90
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CCC1	REAL250005001748	1	34	0.0	-53.05	297.31	0.81	-52.24
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001749	0	34	0.0	-63.43	307.89	-0.15	-63.58
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001750	0	36	0.0	-66.03	313.56	1.03	-65.00
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001751	0	36	0.0	-41.93	306.52	0.90	-41.03
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001752	1	33	0.0	-45.81	292.10	0.29	-45.52
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C[NH2+]C1	REAL250005001754	0	34	0.0	-55.95	298.85	1.22	-54.73
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001755	0	34	0.0	-64.28	306.51	-0.40	-64.68
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001756	0	32	0.0	-44.95	301.71	2.17	-42.78
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001757	0	36	0.0	-41.50	312.84	2.18	-39.32
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001758	0	36	0.0	-57.37	313.22	2.06	-55.31
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001759	0	36	0.0	-42.97	309.97	2.03	-40.94
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL250005001760	0	34	0.0	-65.94	299.83	0.68	-65.26
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001761	0	36	0.0	-63.20	307.77	0.82	-62.38
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC1	REAL250005001762	1	34	0.0	-48.82	299.65	1.02	-47.80
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001763	0	36	0.0	-68.62	312.76	0.81	-67.81
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001764	0	33	0.0	-43.14	291.16	1.36	-41.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250005001765	0	34	0.0	-50.82	304.07	1.84	-48.98
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CC[NH2+]C1	REAL250005001766	0	32	0.0	-67.00	291.29	1.44	-65.56
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CCC[NH2+]C1	REAL250005001767	0	35	0.0	-66.43	306.49	2.33	-64.10
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001768	1	34	0.0	-43.26	306.42	0.81	-42.45
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001771	0	36	0.0	-54.15	317.51	2.23	-51.92
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC=CC1	REAL250005001772	1	35	0.0	-52.03	307.96	1.31	-50.72
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001773	0	33	0.0	-67.99	302.06	0.34	-67.65
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC(F)=C3)C[C@@H]12	REAL250005001775	0	35	0.0	-68.23	312.69	1.43	-66.80
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001780	0	36	0.0	-42.74	309.69	1.13	-41.61
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001781	0	36	0.0	-43.38	309.69	1.13	-42.25
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001783	1	36	0.0	-46.27	313.60	1.05	-45.22
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001784	0	31	0.0	-64.19	284.44	0.26	-63.93
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC(F)=C3)C[C@H]12	REAL250005001785	0	35	0.0	-77.17	311.47	1.47	-75.70
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1C=CC[NH2+]C1	REAL250005001786	0	35	0.0	-59.10	306.70	2.13	-56.97
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1C	REAL250005001787	1	37	0.0	-48.24	308.93	-1.01	-49.25
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL250005001789	0	37	0.0	-45.10	309.14	0.52	-44.58
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1C	REAL250005001791	1	37	0.0	-47.63	308.93	-1.01	-48.64
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1C	REAL250005001792	1	37	0.0	-47.80	308.54	-0.94	-48.74
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1C	REAL250005001793	0	38	0.0	-65.13	319.32	-0.06	-65.19
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001794	0	44	0.0	-55.45	341.56	0.17	-55.28
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001795	1	38	0.0	-44.55	306.29	-1.11	-45.66
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001796	1	38	0.0	-46.15	305.33	-0.85	-47.00
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001797	0	38	0.0	-42.43	306.73	-0.72	-43.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005001798	0	36	0.0	-40.83	292.11	-0.16	-40.99
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001799	0	38	0.0	-42.59	306.73	-0.72	-43.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250005001800	0	40	0.0	-73.03	312.08	-0.09	-73.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005001801	0	39	0.0	-38.43	308.52	0.64	-37.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005001802	0	37	0.0	-72.11	302.87	-0.67	-72.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCCC1	REAL250005001803	0	39	0.0	-48.01	305.64	0.47	-47.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005001804	0	37	0.0	-47.42	296.66	0.10	-47.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005001806	0	34	0.0	-48.09	282.31	-0.69	-48.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005001807	0	37	0.0	-45.21	296.98	-0.04	-45.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250005001808	0	40	0.0	-66.10	314.14	0.85	-65.25
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001809	1	36	0.0	-45.84	301.95	-1.04	-46.88
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001810	0	41	0.0	-42.47	328.23	0.06	-42.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250005001811	0	33	0.0	-81.57	300.25	-0.99	-82.56
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001812	0	41	0.0	-42.65	328.23	0.06	-42.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005001813	0	39	0.0	-59.16	313.45	0.57	-58.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250005001814	0	37	0.0	-40.65	308.29	0.41	-40.24
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001815	0	36	0.0	-56.55	287.87	-0.54	-57.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005001816	0	37	0.0	-72.62	296.91	0.47	-72.15
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001817	0	41	0.0	-67.14	315.18	-0.93	-68.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250005001818	0	42	0.0	-44.39	313.77	-0.34	-44.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005001819	0	39	0.0	-59.05	307.81	-0.19	-59.24
COCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC[NH2+]C1	REAL250005001821	0	40	0.0	-55.43	322.15	-1.12	-56.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250005001822	0	39	0.0	-56.72	331.48	-0.30	-57.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005001823	0	34	0.0	-79.02	286.94	-1.34	-80.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005001825	0	36	0.0	-46.14	293.86	-0.91	-47.05
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)[NH3+]	REAL250005001826	0	41	0.0	-44.75	313.96	-0.44	-45.19
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001827	0	44	0.0	-41.60	323.03	0.06	-41.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005001828	0	36	0.0	-51.50	309.98	-1.08	-52.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005001829	0	39	0.0	-73.07	306.17	-0.66	-73.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250005001830	0	40	0.0	-70.85	320.60	0.88	-69.97
CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC[NH2+]1	REAL250005001831	0	39	0.0	-45.74	306.60	0.78	-44.96
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005001832	0	36	0.0	-60.07	297.00	-0.18	-60.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005001833	0	33	0.0	-77.06	291.88	-1.99	-79.05
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250005001835	0	39	0.0	-75.28	337.32	-0.19	-75.47
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001836	0	36	0.0	-69.50	297.10	-2.24	-71.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005001837	0	36	0.0	-61.31	298.29	-1.07	-62.38
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005001838	0	37	0.0	-82.51	307.89	-0.63	-83.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250005001839	0	40	0.0	-51.49	317.24	-0.01	-51.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250005001840	0	38	0.0	-81.38	319.49	1.02	-80.36
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001841	0	44	0.0	-50.57	330.63	-0.22	-50.79
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001842	0	39	0.0	-58.25	313.83	0.42	-57.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005001843	0	36	0.0	-70.86	297.17	-1.16	-72.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250005001844	0	36	0.0	-63.20	296.44	-0.36	-63.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005001845	0	37	0.0	-54.27	305.07	-2.94	-57.21
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005001847	0	36	0.0	-39.80	287.83	-1.12	-40.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005001848	0	39	0.0	-68.29	311.32	-0.71	-69.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005001849	0	39	0.0	-47.13	300.46	-0.65	-47.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005001850	0	39	0.0	-58.25	304.65	-0.92	-59.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250005001851	0	42	0.0	-45.70	317.40	-0.18	-45.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005001852	0	39	0.0	-68.61	312.10	-0.58	-69.19
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC[NH2+]1	REAL250005001853	0	39	0.0	-63.32	311.70	0.35	-62.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250005001855	0	38	0.0	-59.41	302.68	0.39	-59.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250005001856	0	40	0.0	-37.32	323.99	1.23	-36.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250005001857	0	40	0.0	-43.34	315.63	0.58	-42.76
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005001858	0	40	0.0	-51.21	323.67	-1.34	-52.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005001859	0	37	0.0	-62.58	298.45	-1.65	-64.23
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005001860	0	34	0.0	-43.46	281.12	-0.18	-43.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250005001861	0	40	0.0	-71.61	325.54	1.00	-70.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250005001862	0	38	0.0	-61.76	306.61	-1.85	-63.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250005001863	0	40	0.0	-56.06	309.27	-1.60	-57.66
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005001864	0	34	0.0	-45.40	278.88	-1.90	-47.30
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)OC(C[NH3+])=C1	REAL250005001866	0	36	0.0	-80.12	309.46	-1.29	-81.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250005001867	0	36	0.0	-46.61	303.73	-1.86	-48.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005001868	0	39	0.0	-53.26	324.73	1.13	-52.13
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250005001869	0	40	0.0	-58.75	322.16	0.95	-57.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005001870	1	32	0.0	-56.94	282.49	-5.49	-62.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250005001871	0	33	0.0	-59.31	287.33	-1.61	-60.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250005001872	0	40	0.0	-58.05	312.45	0.57	-57.48
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001873	0	40	0.0	-53.74	326.32	0.86	-52.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250005001874	0	42	0.0	-68.94	319.38	0.22	-68.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005001875	0	34	0.0	-41.02	274.67	-0.40	-41.42
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001876	0	39	0.0	-53.95	312.24	0.22	-53.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005001877	0	37	0.0	-36.32	288.58	0.84	-35.48
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005001878	0	37	0.0	-59.08	290.62	-0.23	-59.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005001879	0	37	0.0	-46.60	297.59	0.43	-46.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005001880	0	36	0.0	-65.65	289.56	-0.31	-65.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250005001883	0	36	0.0	-86.42	308.63	-0.06	-86.48
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005001884	0	36	0.0	-60.44	290.60	-0.37	-60.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250005001885	0	39	0.0	-41.26	327.02	0.61	-40.65
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001886	1	38	0.0	-44.54	306.58	-1.10	-45.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250005001887	1	33	0.0	-38.77	283.00	-6.21	-44.98
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001889	0	41	0.0	-42.39	323.10	0.93	-41.46
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250005001890	1	36	0.0	-43.55	305.79	-0.14	-43.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005001891	0	41	0.0	-75.26	335.62	-0.01	-75.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250005001892	0	38	0.0	-45.60	298.21	-0.95	-46.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005001893	0	36	0.0	-50.38	290.74	-1.24	-51.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250005001894	0	39	0.0	-41.45	323.37	0.76	-40.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250005001895	0	36	0.0	-76.91	308.64	-0.07	-76.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005001896	0	38	0.0	-73.03	314.12	-0.79	-73.82
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005001901	0	39	0.0	-63.69	308.39	0.38	-63.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005001902	0	34	0.0	-39.01	280.06	-0.16	-39.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005001904	0	36	0.0	-48.33	292.20	-0.81	-49.14
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001905	1	38	0.0	-47.03	304.58	-1.01	-48.04
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250005001906	0	40	0.0	-66.08	317.52	1.02	-65.06
CN(C1CC1)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005001907	0	33	0.0	-65.80	287.04	-5.29	-71.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005001908	0	38	0.0	-63.11	304.12	-2.47	-65.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005001909	0	36	0.0	-41.57	303.17	0.58	-40.99
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005001910	0	39	0.0	-60.21	303.65	-0.82	-61.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005001911	0	36	0.0	-52.10	303.04	0.29	-51.81
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001913	0	38	0.0	-52.26	310.22	0.11	-52.15
COC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC[NH2+]CC1	REAL250005001914	0	40	0.0	-65.08	315.15	-1.36	-66.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005001915	0	36	0.0	-40.38	290.69	-0.10	-40.48
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250005001917	1	36	0.0	-43.65	305.81	-0.14	-43.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005001918	0	36	0.0	-40.34	290.72	-0.10	-40.44
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001920	1	38	0.0	-45.11	301.76	-0.80	-45.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005001921	0	34	0.0	-70.04	284.27	-0.34	-70.38
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005001922	0	36	0.0	-39.73	292.24	-0.04	-39.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250005001923	0	42	0.0	-67.47	330.80	1.06	-66.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005001924	0	34	0.0	-63.41	282.79	-1.54	-64.95
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250005001925	0	39	0.0	-41.25	327.02	0.61	-40.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250005001926	0	42	0.0	-70.71	330.80	1.08	-69.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250005001927	0	40	0.0	-68.55	325.12	0.11	-68.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005001928	1	31	0.0	-40.95	273.57	-1.09	-42.04
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001930	1	38	0.0	-45.16	310.64	-0.82	-45.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250005001931	1	36	0.0	-43.53	305.79	-0.14	-43.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005001932	0	39	0.0	-66.12	308.37	0.36	-65.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250005001933	0	39	0.0	-50.30	321.79	1.12	-49.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005001934	0	39	0.0	-54.67	304.43	0.04	-54.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005001935	0	39	0.0	-44.71	304.40	0.27	-44.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005001936	0	36	0.0	-53.79	290.89	-0.63	-54.42
CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC[NH2+]C1	REAL250005001937	0	39	0.0	-50.50	305.84	0.63	-49.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005001939	0	39	0.0	-77.01	311.33	-0.70	-77.71
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005001940	0	39	0.0	-60.23	304.79	-0.87	-61.10
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001941	0	38	0.0	-40.79	299.38	-0.89	-41.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005001944	0	36	0.0	-45.43	291.14	-0.37	-45.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005001945	0	37	0.0	-40.68	299.73	-1.75	-42.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005001948	0	33	0.0	-62.07	283.43	-2.67	-64.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250005001949	1	32	0.0	-80.32	294.89	-3.20	-83.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005001950	0	38	0.0	-62.72	305.49	-1.18	-63.90
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001953	0	39	0.0	-44.13	329.97	-0.26	-44.39
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC[NH2+]1	REAL250005001954	0	40	0.0	-43.97	320.53	1.43	-42.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005001956	0	39	0.0	-39.09	302.72	0.31	-38.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005001958	0	33	0.0	-79.66	291.57	-1.98	-81.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005001959	0	37	0.0	-45.43	296.19	-0.12	-45.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005001960	0	33	0.0	-57.16	278.64	-1.09	-58.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250005001961	0	38	0.0	-60.89	303.65	-2.78	-63.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250005001962	0	40	0.0	-42.49	327.57	-0.63	-43.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005001963	0	36	0.0	-41.29	292.53	-0.54	-41.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005001968	0	37	0.0	-59.89	302.67	0.01	-59.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250005001969	0	32	0.0	-48.79	279.94	-2.12	-50.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005001970	0	38	0.0	-68.95	296.07	-1.13	-70.08
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005001971	0	37	0.0	-65.71	301.77	0.29	-65.42
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001972	0	33	0.0	-62.33	282.06	-2.94	-65.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250005001973	0	36	0.0	-70.57	299.79	-0.26	-70.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250005001974	0	40	0.0	-46.80	318.48	1.94	-44.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250005001975	0	34	0.0	-68.83	298.97	-2.86	-71.69
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001979	0	44	0.0	-39.68	337.01	1.39	-38.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250005001980	0	40	0.0	-54.88	324.46	-1.38	-56.26
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001981	1	41	0.0	-44.41	324.52	-0.45	-44.86
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001982	0	38	0.0	-40.97	310.78	0.47	-40.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=NC=CC=N1	REAL250005001983	1	37	0.0	-40.15	317.81	-2.12	-42.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250005001984	0	36	0.0	-47.63	289.32	-0.14	-47.77
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001985	0	38	0.0	-40.07	309.88	0.28	-39.79
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001986	0	36	0.0	-38.36	300.12	0.24	-38.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005001988	0	37	0.0	-69.33	302.65	-1.02	-70.35
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001989	0	39	0.0	-43.62	300.84	0.45	-43.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250005001990	0	35	0.0	-85.04	308.19	-3.69	-88.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005001991	0	36	0.0	-64.52	292.14	-0.33	-64.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005001992	0	34	0.0	-63.03	282.63	-1.55	-64.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005001994	0	36	0.0	-44.79	291.62	-1.18	-45.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005001995	0	37	0.0	-45.97	296.77	-1.90	-47.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005001997	0	36	0.0	-43.83	300.75	-0.87	-44.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005001998	0	39	0.0	-65.65	314.57	0.41	-65.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250005001999	0	37	0.0	-81.47	311.73	1.22	-80.25
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002001	1	39	0.0	-45.67	323.45	-0.26	-45.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005002002	0	34	0.0	-63.29	282.77	-1.54	-64.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250005002003	0	41	0.0	-40.85	315.29	-0.50	-41.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005002004	0	39	0.0	-53.07	304.38	0.12	-52.95
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005002005	0	36	0.0	-45.86	295.54	-1.04	-46.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005002008	0	39	0.0	-47.83	303.45	0.43	-47.40
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250005002010	0	36	0.0	-44.30	300.09	0.04	-44.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005002011	0	39	0.0	-69.47	300.81	0.15	-69.32
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002012	0	39	0.0	-45.23	304.47	0.24	-44.99
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005002013	0	39	0.0	-55.16	301.72	0.18	-54.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250005002014	0	35	0.0	-68.37	303.97	-1.91	-70.28
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002015	0	38	0.0	-66.14	314.36	0.31	-65.83
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250005002016	0	39	0.0	-84.93	326.31	0.67	-84.26
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002020	1	41	0.0	-45.23	328.21	-0.31	-45.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005002021	0	39	0.0	-56.08	307.41	-0.83	-56.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250005002022	0	40	0.0	-61.63	307.07	0.49	-61.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250005002023	0	41	0.0	-40.88	315.29	-0.49	-41.37
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250005002024	0	42	0.0	-39.43	332.25	0.94	-38.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005002025	1	31	0.0	-39.29	272.02	-1.15	-40.44
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002026	0	36	0.0	-43.90	287.61	-0.29	-44.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250005002027	1	33	0.0	-38.77	283.01	-6.22	-44.99
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002028	1	39	0.0	-50.94	311.40	-0.62	-51.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250005002029	0	42	0.0	-50.84	320.38	0.08	-50.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005002031	0	37	0.0	-52.92	294.31	-2.72	-55.64
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002032	0	41	0.0	-42.20	319.89	-0.34	-42.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250005002033	0	42	0.0	-57.93	330.72	1.32	-56.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250005002034	0	39	0.0	-88.72	330.15	0.72	-88.00
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002035	1	38	0.0	-54.98	323.11	-1.56	-56.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250005002037	0	42	0.0	-64.28	328.46	0.10	-64.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005002039	0	34	0.0	-39.56	278.82	-3.70	-43.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005002040	1	35	0.0	-58.01	290.62	-2.03	-60.04
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002041	0	36	0.0	-41.12	299.68	-3.17	-44.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005002042	0	37	0.0	-58.70	299.47	0.38	-58.32
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002043	0	38	0.0	-44.11	318.38	-1.44	-45.55
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002044	1	39	0.0	-51.90	305.69	-0.67	-52.57
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002046	0	39	0.0	-59.24	305.94	-0.13	-59.37
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250005002047	1	35	0.0	-43.58	299.47	-3.42	-47.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250005002048	0	42	0.0	-61.15	315.73	0.46	-60.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250005002049	0	35	0.0	-76.08	303.66	-1.89	-77.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)(F)F	REAL250005002050	0	32	0.0	-39.26	283.60	-1.89	-41.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250005002051	0	40	0.0	-55.80	317.72	-1.74	-57.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250005002052	0	42	0.0	-58.02	330.87	1.33	-56.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250005002053	0	42	0.0	-51.03	329.37	-0.19	-51.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250005002054	0	38	0.0	-73.98	315.20	-2.63	-76.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250005002056	0	42	0.0	-59.76	318.50	-0.16	-59.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250005002057	0	42	0.0	-55.41	328.55	0.33	-55.08
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250005002058	0	36	0.0	-53.38	303.48	-0.36	-53.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005002059	0	37	0.0	-74.63	303.42	-1.88	-76.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250005002060	1	37	0.0	-75.25	309.01	0.22	-75.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=N1	REAL250005002061	1	38	0.0	-36.88	319.78	-0.48	-37.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250005002062	0	40	0.0	-61.13	316.45	0.43	-60.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005002063	0	39	0.0	-59.20	314.98	0.55	-58.65
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002064	1	38	0.0	-45.12	310.64	-0.82	-45.94
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CC=NC=C1	REAL250005002065	0	38	0.0	-43.96	321.93	-1.14	-45.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250005002067	0	40	0.0	-68.99	319.74	-2.50	-71.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250005002068	0	42	0.0	-57.14	329.02	0.98	-56.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC(OC)C1	REAL250005002069	0	40	0.0	-51.57	322.65	-1.13	-52.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005002070	0	37	0.0	-49.36	300.54	-4.65	-54.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250005002071	0	42	0.0	-38.88	325.01	1.00	-37.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250005002072	0	36	0.0	-46.15	291.81	-0.96	-47.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005002073	1	35	0.0	-44.82	287.86	-2.42	-47.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005002074	0	36	0.0	-67.28	292.33	-1.35	-68.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CN1C=NC=N1	REAL250005002075	1	35	0.0	-37.80	301.36	-0.34	-38.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005002076	0	34	0.0	-64.73	282.03	-0.31	-65.04
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250005002078	0	37	0.0	-66.39	308.01	-1.77	-68.16
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250005002079	0	40	0.0	-43.17	303.05	-0.03	-43.20
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005002081	0	36	0.0	-60.56	290.59	-0.37	-60.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250005002082	0	33	0.0	-46.53	293.62	-1.06	-47.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005002083	0	37	0.0	-68.75	308.18	-0.61	-69.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250005002084	0	40	0.0	-60.53	321.00	0.90	-59.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250005002085	0	40	0.0	-43.13	306.94	0.56	-42.57
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002086	0	40	0.0	-69.65	322.02	-0.45	-70.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005002087	1	33	0.0	-52.86	287.97	-2.04	-54.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250005002088	0	40	0.0	-40.05	314.69	0.86	-39.19
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002089	0	39	0.0	-60.65	311.44	0.22	-60.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250005002090	0	42	0.0	-73.28	321.98	-0.21	-73.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250005002091	0	40	0.0	-39.10	324.03	1.20	-37.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250005002093	0	36	0.0	-51.86	303.26	-0.84	-52.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250005002095	0	40	0.0	-48.85	322.99	-2.32	-51.17
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002096	0	39	0.0	-43.63	300.84	0.45	-43.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250005002097	0	37	0.0	-40.19	305.75	-0.76	-40.95
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002098	0	39	0.0	-60.69	311.44	0.22	-60.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005002099	0	33	0.0	-74.12	294.16	-1.78	-75.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005002100	0	36	0.0	-41.30	292.53	-0.54	-41.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005002101	0	36	0.0	-41.40	296.71	-0.75	-42.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250005002102	0	36	0.0	-41.13	298.75	0.05	-41.08
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C[NH2+]C1	REAL250005002103	0	37	0.0	-59.84	305.38	-0.37	-60.21
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250005002104	0	42	0.0	-60.33	326.08	0.65	-59.68
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)C[NH2+]1	REAL250005002105	0	39	0.0	-46.05	305.27	0.29	-45.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005002106	0	33	0.0	-50.21	286.31	-2.10	-52.31
CC1CCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)[NH2+]C1	REAL250005002107	0	39	0.0	-39.91	312.00	0.41	-39.50
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002108	0	35	0.0	-52.12	303.85	-2.15	-54.27
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002109	1	38	0.0	-47.33	297.31	-1.18	-48.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250005002110	0	40	0.0	-41.14	319.70	0.79	-40.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250005002111	0	36	0.0	-47.11	295.78	-0.55	-47.66
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)[NH2+]C1	REAL250005002112	0	39	0.0	-45.53	304.50	0.23	-45.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250005002113	0	36	0.0	-47.71	304.77	-1.02	-48.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005002114	0	36	0.0	-67.01	304.38	-2.96	-69.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005002115	0	37	0.0	-43.48	300.60	0.47	-43.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250005002116	0	41	0.0	-70.77	334.08	1.50	-69.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250005002117	0	42	0.0	-80.06	329.44	0.04	-80.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250005002118	0	42	0.0	-49.72	306.23	0.10	-49.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250005002119	0	40	0.0	-43.88	310.61	0.58	-43.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005002121	0	37	0.0	-67.85	308.04	-0.64	-68.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005002122	0	36	0.0	-66.45	300.06	-1.14	-67.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005002123	0	39	0.0	-72.37	318.99	-0.38	-72.75
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC[NH2+]CC1	REAL250005002124	0	41	0.0	-56.51	326.11	1.59	-54.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005002125	0	36	0.0	-69.63	296.77	-1.23	-70.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005002126	0	36	0.0	-54.73	291.41	-1.37	-56.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250005002128	0	40	0.0	-60.74	329.00	-0.01	-60.75
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)[NH2+]1	REAL250005002129	0	39	0.0	-37.82	311.55	0.59	-37.23
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250005002130	0	40	0.0	-42.38	307.21	0.37	-42.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250005002131	0	40	0.0	-67.63	314.01	0.91	-66.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250005002132	1	40	0.0	-46.63	319.44	-1.91	-48.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250005002133	0	40	0.0	-62.14	313.60	0.60	-61.54
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002134	0	38	0.0	-63.52	307.55	-0.81	-64.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005002135	0	36	0.0	-63.65	298.03	-0.91	-64.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250005002136	0	40	0.0	-50.14	311.01	-0.08	-50.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250005002137	0	39	0.0	-77.13	331.02	0.53	-76.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005002138	0	39	0.0	-68.29	311.32	-0.71	-69.00
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CC[NH2+]C1	REAL250005002140	0	39	0.0	-65.90	310.36	0.16	-65.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005002141	0	39	0.0	-41.01	312.99	0.16	-40.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005002142	0	39	0.0	-40.97	313.12	0.17	-40.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005002143	0	37	0.0	-49.58	300.09	-2.53	-52.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005002144	0	34	0.0	-49.17	283.48	-1.35	-50.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005002145	0	32	0.0	-66.39	277.60	-2.32	-68.71
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002146	0	41	0.0	-55.67	320.70	0.02	-55.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250005002147	0	42	0.0	-58.16	322.59	0.94	-57.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005002148	0	39	0.0	-46.36	311.73	-0.38	-46.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250005002149	0	42	0.0	-48.53	330.16	0.11	-48.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250005002151	0	39	0.0	-57.77	308.57	0.36	-57.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250005002153	0	40	0.0	-44.13	314.53	0.93	-43.20
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005002154	0	39	0.0	-64.51	311.26	-0.84	-65.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250005002155	0	41	0.0	-70.31	318.35	1.32	-68.99
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005002158	0	39	0.0	-40.92	312.96	0.15	-40.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005002159	0	37	0.0	-66.60	304.92	-2.92	-69.52
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002160	0	36	0.0	-52.75	305.85	0.13	-52.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005002161	0	39	0.0	-66.03	308.22	0.35	-65.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250005002162	0	41	0.0	-42.79	317.00	-0.35	-43.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250005002164	1	36	0.0	-43.54	302.63	-0.05	-43.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005002165	0	39	0.0	-68.23	311.16	-0.72	-68.95
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002166	0	40	0.0	-77.24	323.83	-2.36	-79.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250005002168	0	39	0.0	-67.31	316.69	0.34	-66.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250005002169	0	42	0.0	-76.80	319.78	-0.21	-77.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250005002171	0	35	0.0	-82.87	304.57	-1.98	-84.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005002172	1	32	0.0	-82.81	286.06	-2.75	-85.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005002173	0	36	0.0	-58.40	291.57	-1.41	-59.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250005002174	0	42	0.0	-53.39	327.16	0.20	-53.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250005002175	0	40	0.0	-58.38	316.30	0.67	-57.71
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250005002176	0	40	0.0	-79.43	323.29	-1.34	-80.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250005002177	0	40	0.0	-43.58	303.08	-0.03	-43.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250005002178	0	40	0.0	-45.93	319.72	0.97	-44.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005002180	0	34	0.0	-67.84	288.08	-1.25	-69.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250005002181	1	37	0.0	-55.30	306.49	-0.47	-55.77
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002183	0	40	0.0	-63.04	323.06	-1.38	-64.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250005002184	0	40	0.0	-72.05	322.95	-2.17	-74.22
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002185	0	41	0.0	-43.90	323.71	-0.38	-44.28
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250005002186	0	37	0.0	-48.11	297.04	-1.00	-49.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005002187	0	33	0.0	-68.59	290.32	-3.86	-72.45
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005002187	1	33	0.0	-85.20	290.22	-3.85	-89.05
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005002188	0	39	0.0	-38.37	308.66	0.65	-37.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250005002189	0	40	0.0	-68.42	314.30	0.49	-67.93
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002191	0	38	0.0	-40.90	298.97	-0.87	-41.77
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002192	0	38	0.0	-42.08	301.89	-0.98	-43.06
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005002193	0	39	0.0	-38.44	308.52	0.64	-37.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005002194	0	37	0.0	-47.08	304.08	-0.19	-47.27
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002196	0	41	0.0	-42.41	323.88	-0.21	-42.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005002197	0	39	0.0	-66.01	308.21	0.35	-65.66
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005002199	0	37	0.0	-65.63	301.06	0.16	-65.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250005002200	0	40	0.0	-57.22	321.58	0.50	-56.72
CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC[NH2+]C1	REAL250005002201	0	42	0.0	-43.66	316.54	1.48	-42.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250005002202	0	40	0.0	-60.75	318.25	1.46	-59.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005002203	0	37	0.0	-44.95	291.49	-2.95	-47.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005002204	0	36	0.0	-54.47	292.19	-1.38	-55.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250005002205	0	42	0.0	-68.15	323.19	0.41	-67.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250005002206	0	40	0.0	-46.76	317.52	0.35	-46.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250005002207	0	37	0.0	-44.25	297.73	0.32	-43.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005002208	0	35	0.0	-74.41	294.21	-3.55	-77.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250005002211	0	40	0.0	-64.65	313.42	0.58	-64.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250005002212	1	32	0.0	-77.44	295.35	-2.95	-80.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250005002213	0	36	0.0	-68.72	308.13	-2.00	-70.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250005002214	0	44	0.0	-52.66	337.18	-0.16	-52.82
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CNC=N1	REAL250005002216	1	36	0.0	-43.23	308.29	-1.91	-45.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CN=CN1	REAL250005002216	1	36	0.0	-43.08	306.41	-1.92	-45.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005002217	0	39	0.0	-55.09	306.74	0.02	-55.07
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002218	0	35	0.0	-68.53	292.77	-1.79	-70.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250005002219	0	35	0.0	-85.92	307.57	-1.98	-87.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005002220	0	36	0.0	-47.30	292.79	-0.92	-48.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250005002221	0	38	0.0	-42.96	318.30	-1.04	-44.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005002222	0	37	0.0	-57.90	298.54	-1.03	-58.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005002223	0	37	0.0	-71.63	297.98	0.05	-71.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005002224	0	37	0.0	-69.33	304.33	-2.99	-72.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250005002225	0	40	0.0	-72.55	316.19	-2.54	-75.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250005002226	0	40	0.0	-60.89	312.54	-0.09	-60.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005002227	0	37	0.0	-69.17	296.85	0.33	-68.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250005002228	0	40	0.0	-56.88	313.76	0.56	-56.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005002229	0	36	0.0	-66.34	295.20	-1.42	-67.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005002230	0	37	0.0	-69.92	307.07	-0.50	-70.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250005002231	0	38	0.0	-50.68	301.61	-2.07	-52.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250005002232	0	40	0.0	-63.87	317.79	-0.25	-64.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250005002233	1	34	0.0	-70.15	294.59	-0.77	-70.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250005002234	0	40	0.0	-40.29	300.45	0.60	-39.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005002235	0	39	0.0	-54.68	307.49	-0.03	-54.71
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250005002236	0	40	0.0	-58.88	319.22	-0.34	-59.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005002237	0	39	0.0	-65.11	315.76	-0.77	-65.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005002238	0	37	0.0	-51.72	297.90	-0.00	-51.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250005002239	0	40	0.0	-36.74	299.08	1.19	-35.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005002240	0	37	0.0	-55.93	302.57	0.05	-55.88
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002241	0	42	0.0	-62.22	325.86	0.62	-61.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250005002242	0	36	0.0	-77.37	300.28	-1.15	-78.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250005002243	0	36	0.0	-69.33	302.85	-1.18	-70.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005002244	0	34	0.0	-76.11	286.99	-1.22	-77.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250005002245	0	40	0.0	-52.62	312.74	-0.28	-52.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250005002246	0	40	0.0	-48.60	314.19	-2.06	-50.66
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005002247	0	34	0.0	-58.42	282.23	-0.52	-58.94
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250005002248	0	33	0.0	-43.98	284.61	-1.59	-45.57
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002249	1	37	0.0	-39.82	299.15	-1.54	-41.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005002250	0	37	0.0	-41.51	294.88	0.10	-41.41
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002251	0	40	0.0	-43.45	323.87	-1.17	-44.62
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002252	0	40	0.0	-41.64	327.64	-1.03	-42.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250005002253	0	40	0.0	-46.85	321.67	0.35	-46.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250005002254	0	36	0.0	-81.20	313.19	-2.18	-83.38
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C[NH2+]1	REAL250005002255	0	36	0.0	-57.47	293.16	-0.46	-57.93
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250005002256	0	46	0.0	-55.00	356.60	0.41	-54.59
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005002257	0	40	0.0	-44.01	321.33	-0.88	-44.89
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005002258	0	40	0.0	-44.43	321.23	-0.90	-45.33
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002259	0	40	0.0	-41.88	321.77	-0.49	-42.37
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005002260	0	38	0.0	-40.28	307.30	0.08	-40.20
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002261	0	40	0.0	-41.98	321.77	-0.49	-42.47
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250005002262	0	42	0.0	-73.61	327.65	0.14	-73.47
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005002263	0	41	0.0	-38.35	323.61	0.87	-37.48
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005002264	0	39	0.0	-71.66	318.04	-0.41	-72.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250005002265	0	41	0.0	-47.96	320.58	0.68	-47.28
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005002266	0	39	0.0	-47.05	311.86	0.35	-46.70
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005002268	0	36	0.0	-47.71	297.34	-0.45	-48.16
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005002269	0	39	0.0	-45.86	312.34	0.15	-45.71
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250005002270	0	42	0.0	-66.37	329.18	1.07	-65.30
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002271	1	38	0.0	-45.43	316.99	-0.81	-46.24
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002272	0	43	0.0	-41.95	343.26	0.29	-41.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250005002273	0	35	0.0	-81.01	315.29	-0.75	-81.76
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002274	0	43	0.0	-42.09	343.26	0.29	-41.80
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005002275	0	41	0.0	-59.15	330.09	0.86	-58.29
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250005002276	0	39	0.0	-40.48	323.22	0.62	-39.86
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005002277	0	38	0.0	-56.17	302.98	-0.34	-56.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005002278	0	39	0.0	-72.04	311.97	0.70	-71.34
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005002279	0	37	0.0	-67.59	299.84	-1.47	-69.06
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250005002280	0	43	0.0	-49.59	330.02	-0.75	-50.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250005002281	0	44	0.0	-41.43	330.65	0.02	-41.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005002282	0	41	0.0	-59.90	323.96	0.02	-59.88
CCCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250005002284	0	42	0.0	-52.59	338.08	-0.88	-53.47
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250005002285	0	41	0.0	-56.15	346.52	-0.07	-56.22
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005002286	0	37	0.0	-60.61	298.17	-1.59	-62.20
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005002287	0	36	0.0	-78.38	301.98	-1.10	-79.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005002289	0	38	0.0	-45.37	308.83	-0.65	-46.02
CCCN(C)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250005002290	0	43	0.0	-43.26	323.39	0.32	-42.94
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250005002291	0	46	0.0	-39.78	339.69	0.20	-39.58
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005002292	0	38	0.0	-51.01	325.04	-0.85	-51.86
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005002293	0	41	0.0	-67.55	322.66	-0.46	-68.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250005002294	0	42	0.0	-51.07	332.67	1.18	-49.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250005002295	0	41	0.0	-45.32	321.25	1.16	-44.16
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250005002296	0	38	0.0	-59.46	312.01	0.06	-59.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005002297	0	35	0.0	-77.04	306.82	-1.77	-78.81
CCCN(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250005002299	0	41	0.0	-74.87	352.36	0.04	-74.83
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005002300	0	38	0.0	-68.66	312.97	-2.28	-70.94
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005002301	0	38	0.0	-59.24	312.84	-0.92	-60.16
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005002302	0	39	0.0	-82.73	322.77	-0.39	-83.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250005002303	0	42	0.0	-47.72	335.05	0.31	-47.41
CCCN(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250005002304	0	40	0.0	-80.43	334.53	1.26	-79.17
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250005002305	0	46	0.0	-47.53	347.10	0.31	-47.22
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250005002306	0	41	0.0	-56.13	326.96	0.55	-55.58
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005002307	0	38	0.0	-70.28	312.20	-0.93	-71.21
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250005002308	0	38	0.0	-52.84	311.05	-0.13	-52.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005002309	0	39	0.0	-50.27	314.57	-2.90	-53.17
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC(C)C	REAL250005002310	1	41	0.0	-39.54	339.16	-2.12	-41.66
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005002311	0	38	0.0	-38.99	302.78	-0.89	-39.88
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005002312	0	41	0.0	-68.27	326.27	-0.50	-68.77
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005002313	0	41	0.0	-47.17	315.38	-0.44	-47.61
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005002314	0	41	0.0	-58.20	319.73	-0.68	-58.88
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250005002315	0	44	0.0	-46.12	333.47	-0.09	-46.21
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005002316	0	41	0.0	-69.27	327.73	-0.43	-69.70
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250005002317	0	41	0.0	-63.34	326.67	0.55	-62.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250005002319	0	40	0.0	-36.55	314.92	0.97	-35.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250005002320	0	42	0.0	-39.15	339.82	1.49	-37.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250005002321	0	42	0.0	-42.34	330.22	0.71	-41.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250005002322	0	42	0.0	-46.46	338.94	-1.06	-47.52
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005002323	0	39	0.0	-62.66	313.59	-1.40	-64.06
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005002324	0	36	0.0	-42.99	296.69	0.04	-42.95
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250005002325	0	42	0.0	-71.06	340.58	1.23	-69.83
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250005002326	0	40	0.0	-56.20	321.05	-1.62	-57.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250005002327	0	42	0.0	-55.79	324.21	-1.38	-57.17
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005002328	0	36	0.0	-45.95	293.87	-1.68	-47.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250005002330	0	38	0.0	-79.97	324.40	-1.08	-81.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250005002331	0	38	0.0	-46.58	318.66	-1.64	-48.22
CCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005002332	0	41	0.0	-52.73	339.76	1.36	-51.37
CCCN(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250005002333	0	42	0.0	-58.14	337.76	1.13	-57.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005002334	1	34	0.0	-56.90	297.42	-5.29	-62.19
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250005002335	0	35	0.0	-58.74	302.51	-1.37	-60.11
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250005002336	0	42	0.0	-57.87	327.36	0.80	-57.07
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002337	0	42	0.0	-59.72	341.68	1.04	-58.68
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250005002338	0	44	0.0	-68.98	334.34	0.43	-68.55
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005002339	0	36	0.0	-41.84	291.39	-0.31	-42.15
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250005002340	0	41	0.0	-53.96	327.14	0.43	-53.53
CCCN(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005002341	0	39	0.0	-71.02	314.04	0.68	-70.34
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005002342	0	39	0.0	-59.56	305.99	-0.02	-59.58
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005002343	0	39	0.0	-46.50	312.58	0.67	-45.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005002344	0	38	0.0	-65.70	305.66	-0.14	-65.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250005002347	0	38	0.0	-85.76	323.67	0.18	-85.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005002348	0	38	0.0	-60.05	305.62	-0.15	-60.20
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250005002349	0	41	0.0	-40.79	342.03	0.87	-39.92
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005002350	0	37	0.0	-44.98	297.45	-1.53	-46.51
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005002351	0	40	0.0	-45.71	319.82	-0.67	-46.38
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005002352	0	37	0.0	-70.72	307.66	-1.33	-72.05
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250005002353	1	35	0.0	-38.35	298.04	-5.98	-44.33
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250005002355	0	43	0.0	-43.64	335.15	0.97	-42.67
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250005002356	1	38	0.0	-43.10	320.83	0.09	-43.01
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005002357	0	43	0.0	-74.86	350.66	0.23	-74.63
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250005002358	0	40	0.0	-45.10	313.29	-0.72	-45.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005002359	0	38	0.0	-50.62	306.57	-1.06	-51.68
CCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250005002360	0	41	0.0	-40.88	338.43	0.99	-39.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250005002361	0	38	0.0	-76.88	323.58	0.15	-76.73
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005002362	0	40	0.0	-72.51	329.16	-0.55	-73.06
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005002367	0	41	0.0	-63.12	323.41	0.61	-62.51
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005002368	0	36	0.0	-39.10	296.14	0.01	-39.09
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005002370	0	38	0.0	-47.51	308.56	-0.60	-48.11
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250005002371	0	40	0.0	-46.72	319.35	-0.81	-47.53
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250005002372	0	42	0.0	-65.99	332.48	1.24	-64.75
CCCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005002373	0	35	0.0	-65.38	302.08	-5.05	-70.43
CCCN(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005002374	0	40	0.0	-63.20	319.06	-2.25	-65.45
CCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005002375	0	38	0.0	-41.14	318.21	0.82	-40.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005002376	0	41	0.0	-60.08	319.75	-0.65	-60.73
CCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005002377	0	38	0.0	-51.58	318.07	0.53	-51.05
CCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005002379	0	37	0.0	-39.22	303.70	-0.22	-39.44
CCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005002380	0	40	0.0	-51.67	325.26	0.34	-51.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250005002381	0	42	0.0	-52.40	324.64	-1.30	-53.70
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005002382	0	38	0.0	-39.85	305.73	0.13	-39.72
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250005002383	0	38	0.0	-47.66	327.41	-0.91	-48.57
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005002384	0	37	0.0	-45.30	297.79	-1.54	-46.84
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250005002385	1	38	0.0	-43.55	320.75	0.08	-43.47
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005002386	0	38	0.0	-39.88	305.73	0.14	-39.74
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250005002387	0	38	0.0	-48.01	327.31	-0.92	-48.93
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005002388	0	37	0.0	-44.96	297.48	-1.53	-46.49
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250005002389	0	40	0.0	-44.57	316.80	-0.57	-45.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005002390	0	36	0.0	-69.90	299.65	-0.07	-69.97
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005002391	0	38	0.0	-39.77	307.18	0.17	-39.60
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250005002392	0	44	0.0	-67.51	345.68	1.28	-66.23
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005002393	0	36	0.0	-62.92	297.81	-1.31	-64.23
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250005002394	0	41	0.0	-40.75	342.03	0.86	-39.89
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250005002395	0	44	0.0	-70.14	345.84	1.31	-68.83
CCCN(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250005002396	0	42	0.0	-69.17	339.97	0.34	-68.83
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002397	1	37	0.0	-44.55	304.18	-1.37	-45.92
CCCN(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005002398	1	33	0.0	-40.56	288.61	-0.89	-41.45
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250005002399	0	38	0.0	-46.84	316.35	-3.07	-49.91
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002400	1	40	0.0	-44.58	325.68	-0.59	-45.17
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250005002401	1	38	0.0	-43.08	320.83	0.09	-42.99
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005002402	0	41	0.0	-50.24	323.35	0.59	-49.65
CCCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250005002403	0	41	0.0	-49.94	336.82	1.36	-48.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005002404	0	41	0.0	-54.07	319.47	0.27	-53.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005002405	0	41	0.0	-44.08	319.45	0.51	-43.57
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005002406	0	38	0.0	-56.04	306.18	-0.42	-56.46
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250005002407	0	41	0.0	-50.30	320.77	0.85	-49.45
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005002409	0	41	0.0	-77.04	326.87	-0.52	-77.56
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005002410	0	41	0.0	-60.00	319.73	-0.65	-60.65
CCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005002411	0	40	0.0	-41.68	316.91	-0.74	-42.42
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005002414	0	38	0.0	-45.65	305.76	0.04	-45.61
CCCN(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005002415	0	39	0.0	-40.58	314.69	-1.53	-42.11
CCCN(C)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005002418	0	35	0.0	-61.57	298.46	-2.44	-64.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250005002419	1	34	0.0	-79.58	309.92	-2.97	-82.55
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005002420	0	40	0.0	-62.19	320.53	-0.95	-63.14
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005002422	0	37	0.0	-64.14	304.13	-1.39	-65.53
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250005002424	0	41	0.0	-43.63	345.00	-0.03	-43.66
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)CCC)CCC[NH2+]1	REAL250005002425	0	42	0.0	-44.25	335.49	1.63	-42.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005002427	0	41	0.0	-38.79	317.44	0.64	-38.15
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005002428	0	37	0.0	-59.18	296.73	-1.74	-60.92
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005002430	0	35	0.0	-79.10	306.61	-1.74	-80.84
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005002431	0	39	0.0	-43.93	310.80	0.16	-43.77
CCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005002432	0	35	0.0	-54.92	293.02	-0.87	-55.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250005002433	0	40	0.0	-60.41	318.72	-2.54	-62.95
CCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250005002434	0	42	0.0	-42.00	342.61	-0.39	-42.39
CCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005002435	0	38	0.0	-40.78	307.57	-0.31	-41.09
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])COC	REAL250005002437	1	35	0.0	-39.37	297.12	-3.82	-43.19
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1C	REAL250005002438	1	41	0.0	-43.61	327.79	0.93	-42.68
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=C(C)C=C1	REAL250005002439	1	41	0.0	-43.21	342.23	0.77	-42.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005002440	0	39	0.0	-59.25	317.70	0.24	-59.01
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250005002441	0	34	0.0	-48.21	294.97	-1.88	-50.09
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005002442	0	40	0.0	-68.43	311.11	-0.91	-69.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005002443	0	39	0.0	-58.70	319.62	0.41	-58.29
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005002444	0	35	0.0	-61.80	297.09	-2.70	-64.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250005002445	0	38	0.0	-69.98	314.82	-0.02	-70.00
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250005002446	0	42	0.0	-45.91	339.60	1.51	-44.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250005002447	0	36	0.0	-68.83	313.91	-2.65	-71.48
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250005002451	0	46	0.0	-42.29	331.22	1.86	-40.43
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250005002452	0	42	0.0	-60.35	337.54	-1.18	-61.53
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250005002453	0	43	0.0	-43.94	339.56	-0.21	-44.15
CCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005002454	0	40	0.0	-40.51	325.82	0.70	-39.81
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250005002455	0	38	0.0	-47.70	304.19	0.11	-47.59
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250005002456	0	37	0.0	-39.90	303.42	-0.25	-40.15
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002457	0	40	0.0	-39.52	324.92	0.52	-39.00
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005002458	0	38	0.0	-37.76	313.40	0.47	-37.29
CCCN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005002460	0	39	0.0	-69.27	317.60	-0.80	-70.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250005002461	0	41	0.0	-56.81	322.10	0.48	-56.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250005002462	0	37	0.0	-84.50	323.23	-3.45	-87.95
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005002463	0	38	0.0	-64.45	307.11	-0.11	-64.56
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005002464	0	36	0.0	-62.93	297.81	-1.31	-64.24
CCCN(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005002466	0	38	0.0	-43.95	305.31	-1.02	-44.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005002467	0	39	0.0	-45.38	311.82	-1.66	-47.04
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005002469	0	38	0.0	-44.31	314.12	-0.58	-44.89
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005002470	0	41	0.0	-65.08	329.60	0.65	-64.43
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250005002471	0	39	0.0	-80.79	326.76	1.45	-79.34
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002473	1	41	0.0	-45.16	338.48	-0.03	-45.19
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005002474	0	36	0.0	-63.39	297.72	-1.33	-64.72
CCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250005002475	0	43	0.0	-40.21	330.32	-0.25	-40.46
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005002476	0	41	0.0	-53.02	319.29	0.32	-52.70
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005002477	0	38	0.0	-45.25	310.58	-0.79	-46.04
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005002478	0	37	0.0	-55.84	303.80	-0.36	-56.20
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250005002480	0	37	0.0	-41.22	300.61	-0.35	-41.57
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005002482	0	41	0.0	-47.47	318.51	0.67	-46.80
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005002483	0	37	0.0	-61.88	298.34	-1.62	-63.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250005002485	0	38	0.0	-43.80	315.18	0.28	-43.52
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005002486	0	41	0.0	-68.17	316.46	0.59	-67.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250005002487	0	41	0.0	-40.53	327.05	0.67	-39.86
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005002488	0	41	0.0	-55.18	315.78	0.45	-54.73
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250005002489	0	37	0.0	-68.37	318.91	-1.70	-70.07
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250005002490	0	40	0.0	-65.59	329.40	0.54	-65.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250005002491	0	41	0.0	-84.23	341.35	0.90	-83.33
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250005002495	0	43	0.0	-44.75	343.24	-0.07	-44.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005002496	0	41	0.0	-61.03	328.08	-0.44	-61.47
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250005002497	0	42	0.0	-60.93	322.04	0.72	-60.21
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250005002498	0	43	0.0	-40.34	330.32	-0.26	-40.60
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250005002499	0	44	0.0	-39.54	347.29	1.21	-38.33
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005002500	1	33	0.0	-39.21	287.70	-0.87	-40.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005002501	0	38	0.0	-43.49	302.67	-0.07	-43.56
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250005002502	1	35	0.0	-38.73	297.94	-6.00	-44.73
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250005002503	0	41	0.0	-50.68	326.39	-0.38	-51.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250005002504	0	44	0.0	-49.40	335.11	0.29	-49.11
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005002506	0	39	0.0	-51.53	309.47	-2.57	-54.10
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250005002507	0	43	0.0	-41.71	334.93	-0.11	-41.82
CCCN(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250005002508	0	44	0.0	-57.46	345.91	1.56	-55.90
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250005002509	0	41	0.0	-88.10	345.19	0.96	-87.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250005002510	0	40	0.0	-54.47	338.14	-1.33	-55.80
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(=O)OC	REAL250005002511	1	37	0.0	-37.54	315.83	-2.10	-39.64
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250005002512	0	44	0.0	-63.01	345.54	0.39	-62.62
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005002513	0	36	0.0	-39.14	293.88	-3.50	-42.64
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005002514	1	37	0.0	-44.35	294.06	-1.49	-45.84
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250005002515	0	38	0.0	-40.68	314.71	-2.93	-43.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005002516	0	39	0.0	-58.23	314.50	0.62	-57.61
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250005002517	0	40	0.0	-43.62	333.42	-1.21	-44.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250005002518	0	41	0.0	-52.05	320.65	-0.46	-52.51
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250005002520	0	41	0.0	-59.24	322.12	0.03	-59.21
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250005002521	1	37	0.0	-43.15	314.50	-3.19	-46.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250005002522	0	44	0.0	-61.08	334.38	0.68	-60.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250005002523	0	37	0.0	-76.02	318.60	-1.67	-77.69
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)(F)F	REAL250005002524	0	34	0.0	-38.79	298.63	-1.66	-40.45
CCCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250005002525	0	42	0.0	-55.19	330.92	-1.62	-56.81
CCCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250005002526	0	44	0.0	-58.10	346.42	1.51	-56.59
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250005002527	0	44	0.0	-51.16	344.21	0.04	-51.12
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250005002528	0	40	0.0	-73.56	330.00	-2.37	-75.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250005002529	0	39	0.0	-54.40	321.72	-2.66	-57.06
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250005002530	0	44	0.0	-59.70	334.07	0.03	-59.67
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250005002531	0	44	0.0	-53.61	343.72	0.53	-53.08
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250005002532	0	38	0.0	-62.53	318.92	-0.15	-62.68
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005002533	0	39	0.0	-74.09	318.45	-1.65	-75.74
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005002534	0	37	0.0	-67.23	303.33	-1.61	-68.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250005002535	0	42	0.0	-60.12	331.07	0.72	-59.40
CCCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005002536	0	41	0.0	-58.81	330.20	0.79	-58.02
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002537	1	40	0.0	-45.01	325.58	-0.61	-45.62
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250005002539	0	42	0.0	-68.43	334.77	-2.27	-70.70
CCCN(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250005002540	0	44	0.0	-56.87	344.73	1.05	-55.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250005002541	0	42	0.0	-51.55	337.59	-0.92	-52.47
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005002542	0	39	0.0	-49.38	315.69	-4.41	-53.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250005002543	0	44	0.0	-38.46	340.04	1.23	-37.23
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250005002544	0	38	0.0	-45.11	309.90	-0.60	-45.71
CCCN(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005002545	1	37	0.0	-45.38	304.07	-2.31	-47.69
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005002546	0	38	0.0	-67.35	307.89	-1.16	-68.51
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CN1C=NC=N1	REAL250005002547	1	37	0.0	-42.52	320.42	-0.37	-42.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005002548	0	36	0.0	-64.15	297.07	-0.08	-64.23
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250005002549	0	35	0.0	-50.53	289.78	-5.14	-55.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250005002550	0	42	0.0	-80.65	328.32	-0.15	-80.80
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250005002551	0	35	0.0	-50.53	289.78	-5.14	-55.67
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005002552	0	38	0.0	-57.24	305.76	-0.17	-57.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250005002553	0	35	0.0	-45.97	308.65	-0.82	-46.79
CCCN(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005002554	0	39	0.0	-68.75	323.73	-0.43	-69.18
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250005002555	0	42	0.0	-59.98	336.56	1.17	-58.81
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250005002556	0	42	0.0	-42.70	321.98	0.79	-41.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250005002557	0	42	0.0	-58.44	330.44	-0.19	-58.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005002558	1	35	0.0	-52.80	302.91	-1.82	-54.62
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250005002559	0	42	0.0	-40.25	330.44	1.06	-39.19
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250005002560	0	41	0.0	-60.22	326.47	0.45	-59.77
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250005002561	0	44	0.0	-73.24	336.92	0.00	-73.24
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250005002562	0	42	0.0	-39.13	339.56	1.38	-37.75
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250005002564	0	38	0.0	-51.32	318.16	-0.58	-51.90
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250005002565	0	39	0.0	-47.48	321.42	-2.67	-50.15
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250005002566	0	42	0.0	-46.59	335.19	-1.92	-48.51
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250005002567	0	41	0.0	-43.04	315.90	0.68	-42.36
CCCN(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250005002568	0	39	0.0	-40.05	320.69	-0.55	-40.60
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250005002569	0	41	0.0	-60.93	326.98	0.41	-60.52
CCCN(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005002570	0	35	0.0	-73.55	309.19	-1.54	-75.09
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005002571	0	38	0.0	-40.77	307.56	-0.31	-41.08
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005002572	0	38	0.0	-40.70	308.06	-0.32	-41.02
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250005002573	0	38	0.0	-40.71	313.80	0.27	-40.44
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(C)CCC)C[NH2+]C1	REAL250005002574	0	39	0.0	-59.87	320.30	-0.16	-60.03
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250005002575	0	44	0.0	-60.54	341.24	0.84	-59.70
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250005002576	0	41	0.0	-45.90	320.43	0.55	-45.35
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005002577	0	35	0.0	-49.76	301.39	-1.87	-51.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250005002578	0	41	0.0	-44.92	319.53	0.48	-44.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250005002579	0	37	0.0	-52.07	318.78	-1.94	-54.01
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005002580	0	40	0.0	-47.04	312.37	-0.95	-47.99
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250005002581	0	42	0.0	-40.64	334.74	1.03	-39.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250005002582	0	38	0.0	-44.78	311.11	-0.32	-45.10
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250005002583	0	41	0.0	-44.99	319.51	0.47	-44.52
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250005002584	0	38	0.0	-48.90	319.74	-0.79	-49.69
CCCN(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005002585	0	38	0.0	-66.52	319.42	-2.73	-69.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005002586	0	39	0.0	-42.93	315.63	0.71	-42.22
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250005002587	0	44	0.0	-80.47	344.63	0.29	-80.18
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250005002588	0	44	0.0	-49.84	321.12	0.34	-49.50
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250005002589	0	42	0.0	-43.26	325.61	0.82	-42.44
CCCN(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005002591	0	39	0.0	-67.73	322.95	-0.42	-68.15
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005002592	0	38	0.0	-65.98	315.10	-0.91	-66.89
CCCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005002593	0	41	0.0	-71.78	333.96	-0.15	-71.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005002594	0	38	0.0	-69.10	311.80	-1.00	-70.10
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005002595	0	38	0.0	-53.14	306.88	-1.20	-54.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250005002597	0	42	0.0	-60.12	343.86	0.25	-59.87
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250005002598	0	41	0.0	-37.94	326.63	0.83	-37.11
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250005002599	0	42	0.0	-42.41	322.60	0.52	-41.89
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250005002600	0	42	0.0	-68.40	326.39	1.55	-66.85
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250005002601	1	42	0.0	-49.47	333.80	-1.48	-50.95
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250005002602	0	42	0.0	-63.18	330.40	0.74	-62.44
CCCN(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250005002603	0	40	0.0	-63.07	322.58	-0.58	-63.65
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005002604	0	38	0.0	-63.12	313.07	-0.68	-63.80
CCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250005002605	0	37	0.0	-52.68	308.09	-0.19	-52.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250005002606	0	42	0.0	-49.54	329.20	0.07	-49.47
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250005002607	0	41	0.0	-76.62	346.05	0.76	-75.86
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005002608	0	41	0.0	-68.27	326.27	-0.50	-68.77
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)OC	REAL250005002609	1	38	0.0	-45.46	313.00	-2.98	-48.44
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250005002610	0	41	0.0	-65.18	326.20	0.35	-64.83
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005002611	0	41	0.0	-42.13	328.51	0.26	-41.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005002612	0	41	0.0	-40.54	328.16	0.40	-40.14
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005002613	0	39	0.0	-48.94	315.80	-2.38	-51.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005002614	0	36	0.0	-48.90	298.62	-1.13	-50.03
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005002615	0	34	0.0	-65.73	292.63	-2.08	-67.81
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250005002616	0	43	0.0	-56.13	333.06	0.15	-55.98
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250005002617	0	44	0.0	-58.33	337.81	1.15	-57.18
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005002618	0	41	0.0	-45.76	325.65	-0.08	-45.84
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250005002619	0	44	0.0	-45.62	350.85	0.29	-45.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250005002621	0	41	0.0	-57.07	323.60	0.59	-56.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250005002623	0	42	0.0	-44.05	330.81	0.89	-43.16
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005002624	0	41	0.0	-70.98	326.28	-0.62	-71.60
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250005002625	0	44	0.0	-46.71	358.48	-1.35	-48.06
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250005002626	0	41	0.0	-46.86	338.20	-2.11	-48.97
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005002627	0	41	0.0	-41.50	328.03	0.33	-41.17
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005002628	0	39	0.0	-66.54	319.92	-2.71	-69.25
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002629	0	38	0.0	-52.25	320.89	0.37	-51.88
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005002630	0	41	0.0	-66.06	323.31	0.57	-65.49
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250005002631	0	43	0.0	-42.34	332.04	-0.11	-42.45
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250005002633	1	38	0.0	-43.13	317.65	0.18	-42.95
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005002634	0	41	0.0	-67.66	326.35	-0.48	-68.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250005002635	0	42	0.0	-77.18	338.77	-2.16	-79.34
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250005002637	0	41	0.0	-66.87	331.73	0.57	-66.30
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250005002638	0	44	0.0	-76.99	336.39	-0.04	-77.03
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250005002640	0	37	0.0	-82.22	319.60	-1.74	-83.96
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005002641	1	34	0.0	-82.26	301.10	-2.51	-84.77
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005002642	0	38	0.0	-61.32	308.80	-1.18	-62.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250005002643	0	44	0.0	-53.25	342.10	0.41	-52.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250005002644	0	42	0.0	-59.03	328.65	1.21	-57.82
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250005002645	0	42	0.0	-70.94	332.24	-0.94	-71.88
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250005002646	0	42	0.0	-43.49	318.60	0.16	-43.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250005002647	0	42	0.0	-42.41	327.12	1.63	-40.78
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)SC	REAL250005002648	0	38	0.0	-38.43	319.66	-1.10	-39.53
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005002649	0	36	0.0	-67.79	303.20	-1.02	-68.81
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250005002650	1	39	0.0	-54.89	321.54	-0.22	-55.11
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250005002652	0	42	0.0	-47.17	331.91	-1.17	-48.34
CCCN(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250005002653	0	42	0.0	-71.49	339.15	-1.98	-73.47
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250005002654	0	43	0.0	-43.37	338.75	-0.13	-43.50
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250005002655	0	39	0.0	-47.65	312.10	-0.76	-48.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005002656	0	35	0.0	-68.60	305.25	-3.65	-72.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005002656	1	35	0.0	-85.16	305.16	-3.64	-88.80
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005002657	0	41	0.0	-38.40	323.61	0.87	-37.53
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250005002658	0	42	0.0	-68.42	329.24	0.71	-67.71
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC	REAL250005002659	1	35	0.0	-39.88	297.03	-3.84	-43.72
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005002660	0	40	0.0	-40.41	314.01	-0.64	-41.05
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005002661	0	40	0.0	-41.59	316.92	-0.74	-42.33
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005002662	0	41	0.0	-38.42	323.61	0.87	-37.55
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005002663	0	39	0.0	-46.55	319.11	0.05	-46.50
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250005002665	0	43	0.0	-43.25	338.79	-0.14	-43.39
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005002666	0	41	0.0	-66.07	323.31	0.58	-65.49
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005002668	0	39	0.0	-61.25	317.75	0.32	-60.93
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250005002669	0	42	0.0	-56.63	336.61	0.74	-55.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250005002670	0	44	0.0	-43.06	331.58	1.72	-41.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250005002671	0	42	0.0	-45.55	333.63	1.51	-44.04
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005002672	0	39	0.0	-44.62	306.70	-2.70	-47.32
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250005002673	0	37	0.0	-41.72	300.27	-1.26	-42.98
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250005002674	0	37	0.0	-41.81	300.27	-1.26	-43.07
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005002675	0	38	0.0	-54.61	307.72	-1.19	-55.80
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250005002676	0	44	0.0	-67.45	338.23	0.64	-66.81
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250005002677	0	42	0.0	-46.23	331.93	0.57	-45.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250005002678	0	39	0.0	-43.72	309.39	0.43	-43.29
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005002679	0	37	0.0	-74.38	309.14	-3.33	-77.71
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CSCC	REAL250005002680	0	38	0.0	-37.90	328.08	-0.80	-38.70
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250005002682	0	42	0.0	-69.84	335.70	0.94	-68.90
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250005002683	1	34	0.0	-77.34	310.27	-2.73	-80.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250005002684	0	38	0.0	-68.21	323.15	-1.77	-69.98
CCCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250005002685	0	46	0.0	-51.34	350.02	0.71	-50.63
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])COCC	REAL250005002686	1	38	0.0	-39.11	318.98	-2.84	-41.95
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CNC=N1	REAL250005002687	1	38	0.0	-42.74	323.34	-1.67	-44.41
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CN=CN1	REAL250005002687	1	38	0.0	-42.62	321.45	-1.70	-44.32
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002688	1	37	0.0	-44.65	304.17	-1.37	-46.02
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005002689	0	41	0.0	-55.07	321.68	0.23	-54.84
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005002690	0	37	0.0	-68.30	307.73	-1.57	-69.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250005002691	0	37	0.0	-85.39	322.61	-1.74	-87.13
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005002692	0	38	0.0	-46.91	308.01	-0.69	-47.60
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005002693	0	39	0.0	-57.34	313.61	-0.80	-58.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005002694	0	39	0.0	-67.33	313.09	0.25	-67.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005002695	0	39	0.0	-68.26	319.10	-2.72	-70.98
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250005002696	0	42	0.0	-59.57	331.85	-2.12	-61.69
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250005002697	0	42	0.0	-60.74	327.41	0.14	-60.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005002698	0	39	0.0	-68.45	311.89	0.57	-67.88
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250005002699	0	42	0.0	-56.24	328.80	0.80	-55.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005002700	0	38	0.0	-66.18	310.14	-1.21	-67.39
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005002701	0	39	0.0	-68.58	320.02	-0.26	-68.84
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250005002702	0	40	0.0	-49.68	315.60	-1.62	-51.30
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250005002703	0	42	0.0	-63.28	332.83	-0.01	-63.29
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250005002704	1	36	0.0	-69.55	309.62	-0.53	-70.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250005002705	0	42	0.0	-67.28	335.02	0.16	-67.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005002706	0	41	0.0	-53.92	322.98	0.20	-53.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250005002707	0	42	0.0	-58.33	334.25	-0.11	-58.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005002708	0	41	0.0	-65.60	327.68	-0.59	-66.19
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005002709	0	39	0.0	-52.73	312.91	0.18	-52.55
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250005002710	0	42	0.0	-70.04	322.48	0.96	-69.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005002711	0	39	0.0	-55.39	317.60	0.27	-55.12
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250005002712	0	44	0.0	-58.99	344.13	0.80	-58.19
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250005002713	0	38	0.0	-77.34	316.44	-0.97	-78.31
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250005002714	0	38	0.0	-69.13	317.71	-0.94	-70.07
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005002715	0	36	0.0	-75.40	302.03	-0.98	-76.38
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250005002716	0	42	0.0	-51.70	327.62	-0.04	-51.74
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250005002717	0	42	0.0	-46.38	331.71	-1.73	-48.11
CCCN(C)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005002718	0	36	0.0	-57.85	297.23	-0.28	-58.13
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250005002719	0	35	0.0	-56.72	298.37	-1.46	-58.18
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005002721	0	39	0.0	-41.53	310.02	0.32	-41.21
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250005002722	0	42	0.0	-43.02	338.89	-0.94	-43.96
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250005002723	0	42	0.0	-41.09	342.87	-0.79	-41.88
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250005002724	0	42	0.0	-48.88	329.33	0.69	-48.19
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250005002725	0	38	0.0	-80.59	328.23	-1.95	-82.54
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005002726	0	38	0.0	-57.00	308.22	-0.20	-57.20
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005002727	1	31	0.0	-47.92	288.89	-1.51	-49.43
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1OC	REAL250005002729	0	31	0.0	-44.97	289.52	-0.16	-45.13
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005002730	1	31	0.0	-47.69	288.50	-1.45	-49.14
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005002731	1	31	0.0	-47.98	288.91	-1.53	-49.51
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C1	REAL250005002732	1	42	0.0	-46.42	343.83	1.55	-44.87
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C1	REAL250005002733	1	42	0.0	-46.42	343.83	1.55	-44.87
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002734	0	42	0.0	-44.69	344.25	1.94	-42.75
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250005002735	0	40	0.0	-42.56	329.51	2.58	-39.98
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002736	0	42	0.0	-44.72	344.26	1.94	-42.78
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005002737	0	38	0.0	-49.06	319.83	1.98	-47.08
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002738	1	40	0.0	-47.81	339.48	1.62	-46.19
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=CC(C)=C1	REAL250005002739	0	40	0.0	-58.92	325.47	2.09	-56.83
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250005002740	0	39	0.0	-70.82	322.33	0.96	-69.86
CC1=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=CC(C)=C1	REAL250005002741	0	37	0.0	-51.23	316.79	0.82	-50.41
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=CC(C)=C1	REAL250005002742	0	39	0.0	-43.89	317.34	0.99	-42.90
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005002743	0	38	0.0	-81.18	324.48	1.34	-79.84
CC1=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=CC(C)=C1	REAL250005002744	0	40	0.0	-47.91	331.44	1.80	-46.11
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(C)=C2)C1	REAL250005002745	0	40	0.0	-63.12	334.95	2.53	-60.59
CC1=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=CC(C)=C1	REAL250005002746	0	40	0.0	-63.36	335.26	1.60	-61.76
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=CC(C)=C1	REAL250005002747	0	40	0.0	-73.79	334.69	1.50	-72.29
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=CC(C)=C1	REAL250005002748	0	40	0.0	-41.14	325.31	1.54	-39.60
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=CC(C)=C1	REAL250005002749	0	37	0.0	-60.20	313.56	0.95	-59.25
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005002750	0	38	0.0	-46.54	315.43	2.15	-44.39
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=CC(C)=C1	REAL250005002751	0	38	0.0	-46.41	316.37	0.78	-45.63
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005002752	0	38	0.0	-45.66	313.90	2.03	-43.63
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005002753	0	37	0.0	-43.82	309.31	1.73	-42.09
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250005002754	0	40	0.0	-68.09	328.24	2.31	-65.78
CC1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC(C)=C1	REAL250005002755	0	36	0.0	-68.82	308.66	0.31	-68.51
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250005002756	0	40	0.0	-62.01	328.12	2.29	-59.72
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005002757	1	33	0.0	-48.21	286.72	-0.51	-48.72
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250005002758	1	39	0.0	-46.93	321.28	1.23	-45.70
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C1	REAL250005002759	1	42	0.0	-48.29	342.86	1.82	-46.47
CC1=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=CC(C)=C1	REAL250005002760	0	39	0.0	-74.26	330.16	1.10	-73.16
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002762	1	36	0.0	-46.61	305.18	0.30	-46.31
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002764	0	33	0.0	-45.08	287.35	0.84	-44.24
CC1=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=CC(C)=C1	REAL250005002766	1	40	0.0	-51.53	329.06	1.37	-50.16
CC1=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=CC(C)=C1	REAL250005002767	0	42	0.0	-76.34	351.65	1.88	-74.46
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002769	0	36	0.0	-57.98	308.90	1.39	-56.59
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005002770	0	38	0.0	-41.07	318.75	2.45	-38.62
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250005002771	1	40	0.0	-48.97	329.74	1.86	-47.11
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250005002772	0	36	0.0	-45.48	304.31	0.37	-45.11
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002773	1	42	0.0	-47.64	341.85	1.62	-46.02
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005002774	0	37	0.0	-60.27	310.37	1.51	-58.76
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250005002775	0	37	0.0	-68.56	324.57	-2.62	-71.18
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250005002776	0	40	0.0	-43.55	340.70	3.25	-40.30
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250005002777	0	40	0.0	-54.53	340.57	2.96	-51.57
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=CC(C)=C1	REAL250005002778	0	39	0.0	-41.59	326.19	2.21	-39.38
CC1=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=CC(C)=C1	REAL250005002779	0	42	0.0	-54.58	347.75	2.77	-51.81
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005002780	0	37	0.0	-41.56	319.01	2.40	-39.16
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005002781	1	33	0.0	-48.02	286.34	-0.45	-48.47
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250005002782	0	40	0.0	-42.64	328.72	2.48	-40.16
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002783	0	36	0.0	-44.09	304.22	1.36	-42.73
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250005002784	1	39	0.0	-47.26	320.37	0.91	-46.35
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005002785	0	37	0.0	-43.89	309.33	1.73	-42.16
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250005002786	0	40	0.0	-42.63	328.69	2.48	-40.15
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005002787	1	33	0.0	-48.21	286.72	-0.51	-48.72
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250005002788	1	39	0.0	-46.94	321.28	1.22	-45.72
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002789	1	42	0.0	-47.07	339.31	1.87	-45.20
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005002790	0	38	0.0	-72.73	322.26	2.34	-70.39
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250005002791	0	40	0.0	-42.67	329.54	2.57	-40.10
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250005002792	0	38	0.0	-64.84	320.31	1.12	-63.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002793	0	36	0.0	-43.59	309.03	1.70	-41.89
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=CC(C)=C1	REAL250005002794	0	37	0.0	-68.64	313.51	0.72	-67.92
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002795	1	39	0.0	-47.00	326.67	1.06	-45.94
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002796	0	36	0.0	-44.06	304.23	1.36	-42.70
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002797	1	42	0.0	-46.99	348.17	1.84	-45.15
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250005002798	0	36	0.0	-63.93	304.55	0.20	-63.73
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=CC(C)=C1	REAL250005002799	0	40	0.0	-58.55	328.78	2.03	-56.52
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250005002800	0	36	0.0	-45.43	304.31	0.37	-45.06
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250005002801	0	36	0.0	-45.43	304.31	0.37	-45.06
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C1	REAL250005002802	0	42	0.0	-44.41	339.41	1.69	-42.72
CC1=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=CC(C)=C1	REAL250005002803	1	37	0.0	-50.42	310.86	0.87	-49.55
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=CC(C)=C1	REAL250005002805	0	40	0.0	-46.10	328.66	2.30	-43.80
CC1=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=CC(C)=C1	REAL250005002807	0	37	0.0	-64.68	320.96	-0.01	-64.69
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250005002808	0	42	0.0	-65.19	343.02	1.48	-63.71
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250005002809	0	39	0.0	-67.02	326.63	1.04	-65.98
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250005002810	0	39	0.0	-43.56	319.51	0.99	-42.57
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002811	1	36	0.0	-46.57	305.17	0.30	-46.27
CC1=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=CC(C)=C1	REAL250005002812	0	40	0.0	-43.54	330.06	2.12	-41.42
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C1	REAL250005002814	0	42	0.0	-71.71	333.60	1.53	-70.18
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=CC(C)=C1	REAL250005002815	0	37	0.0	-51.62	312.62	1.22	-50.40
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002816	0	37	0.0	-63.74	319.58	-0.27	-64.01
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002817	0	35	0.0	-45.54	314.77	2.19	-43.35
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=CC(C)=C1	REAL250005002818	0	42	0.0	-42.91	348.31	3.13	-39.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(C)=C2)CCC1	REAL250005002819	0	40	0.0	-48.11	326.85	2.52	-45.59
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002820	0	39	0.0	-42.31	325.91	2.19	-40.12
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002821	0	42	0.0	-41.92	347.41	2.96	-38.96
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=CC(C)=C1	REAL250005002822	0	40	0.0	-40.43	337.66	2.90	-37.53
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250005002823	0	40	0.0	-67.10	329.67	2.34	-64.76
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250005002824	0	38	0.0	-64.85	320.31	1.12	-63.73
CC1=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=CC(C)=C1	REAL250005002825	0	40	0.0	-47.12	329.13	1.49	-45.63
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=CC(C)=C1	REAL250005002826	1	40	0.0	-45.66	338.28	1.80	-43.86
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250005002827	0	38	0.0	-64.85	320.31	1.12	-63.73
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=CC(C)=C1	REAL250005002828	1	40	0.0	-47.85	333.07	1.64	-46.21
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002829	0	39	0.0	-58.85	326.29	2.07	-56.78
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002830	0	39	0.0	-43.69	323.03	2.07	-41.62
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=CC(C)=C1	REAL250005002831	0	37	0.0	-67.37	312.90	0.69	-66.68
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250005002832	0	39	0.0	-65.16	320.84	0.82	-64.34
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002833	0	42	0.0	-69.17	351.90	2.97	-66.20
CC1=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=CC(C)=C1	REAL250005002834	0	40	0.0	-45.94	325.16	2.36	-43.58
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=CC(C)=C1	REAL250005002836	0	38	0.0	-41.29	316.41	-1.05	-42.34
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=CC(C)=C1	REAL250005002837	1	37	0.0	-47.11	315.86	1.18	-45.93
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250005002838	0	39	0.0	-70.62	325.83	0.82	-69.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002839	0	36	0.0	-44.04	304.24	1.35	-42.69
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(C)=C2)CC1	REAL250005002840	0	37	0.0	-49.12	314.96	2.28	-46.84
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002841	1	42	0.0	-47.05	348.18	1.84	-45.21
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=CC(C)=C1	REAL250005002843	0	40	0.0	-71.74	330.60	1.31	-70.43
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CC(C)=C1	REAL250005002844	0	35	0.0	-67.22	304.36	1.44	-65.78
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=CC(C)=C1	REAL250005002845	0	38	0.0	-66.14	319.56	2.35	-63.79
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002846	1	37	0.0	-44.22	319.49	0.82	-43.40
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250005002849	0	40	0.0	-60.31	328.26	2.26	-58.05
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=CC(C)=C1	REAL250005002850	0	40	0.0	-43.51	330.05	2.12	-41.39
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=CC(C)=C1	REAL250005002851	0	40	0.0	-43.76	334.25	1.91	-41.85
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=CC(C)=C1	REAL250005002852	1	42	0.0	-47.87	334.56	1.45	-46.42
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=CC(C)=C1	REAL250005002853	0	40	0.0	-68.64	337.60	1.51	-67.13
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=CC(C)=C1	REAL250005002854	0	40	0.0	-76.76	334.72	1.45	-75.31
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=CC(C)=C1	REAL250005002855	0	40	0.0	-56.05	328.94	1.30	-54.75
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002856	0	42	0.0	-65.91	345.08	1.85	-64.06
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=CC(C)=C1	REAL250005002857	0	40	0.0	-65.95	335.56	1.75	-64.20
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002858	0	39	0.0	-55.67	330.58	2.24	-53.43
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005002859	1	38	0.0	-49.81	321.12	1.30	-48.51
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005002860	0	36	0.0	-68.79	315.13	0.35	-68.44
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002861	0	40	0.0	-55.16	343.38	2.80	-52.36
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=CC(C)=C1	REAL250005002863	0	40	0.0	-59.14	328.36	1.51	-57.63
CC1=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=CC(C)=C1	REAL250005002864	0	38	0.0	-70.51	325.76	1.42	-69.09
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C1	REAL250005002868	0	42	0.0	-44.37	339.41	1.69	-42.68
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C1	REAL250005002869	0	42	0.0	-44.40	339.41	1.69	-42.71
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002871	0	39	0.0	-44.53	322.76	1.17	-43.36
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002872	0	39	0.0	-44.59	322.76	1.18	-43.41
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=CC(C)=C1	REAL250005002873	0	40	0.0	-56.98	329.70	1.28	-55.70
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002875	1	39	0.0	-47.03	326.66	1.06	-45.97
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250005002876	0	40	0.0	-48.20	330.48	1.76	-46.44
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC(C)=C1	REAL250005002877	0	34	0.0	-65.62	297.51	0.27	-65.35
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250005002878	0	40	0.0	-68.82	332.72	1.24	-67.58
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=CC(C)=C1	REAL250005002879	0	38	0.0	-78.49	324.54	1.46	-77.03
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005002880	0	38	0.0	-61.06	319.75	2.15	-58.91
CC1=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=CC(C)=C1	REAL250005002881	0	40	0.0	-59.25	330.69	2.21	-57.04
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250005002882	1	30	0.0	-42.95	289.79	-0.79	-43.74
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250005002883	0	30	0.0	-40.42	290.82	0.50	-39.92
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250005002884	1	30	0.0	-43.41	289.79	-0.80	-44.21
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250005002885	1	30	0.0	-42.70	290.18	-0.86	-43.56
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005002886	0	42	0.0	-69.01	331.23	2.55	-66.46
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005002887	0	40	0.0	-50.16	325.69	2.38	-47.78
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005002888	0	42	0.0	-42.53	320.64	2.20	-40.33
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005002889	0	40	0.0	-57.70	322.43	2.54	-55.16
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005002890	0	40	0.0	-42.95	318.16	3.33	-39.62
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005002891	0	39	0.0	-67.21	317.55	1.90	-65.31
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005002892	1	36	0.0	-47.36	289.12	0.89	-46.47
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005002893	1	42	0.0	-46.41	330.18	2.83	-43.58
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005002894	0	42	0.0	-72.80	339.05	2.69	-70.11
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250005002895	1	39	0.0	-46.00	314.01	1.89	-44.11
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005002897	0	36	0.0	-44.45	296.24	2.43	-42.02
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005002899	0	39	0.0	-56.97	317.79	2.98	-53.99
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005002900	0	39	0.0	-43.87	313.20	1.96	-41.91
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005002901	0	40	0.0	-55.56	318.26	3.14	-52.42
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005002902	0	42	0.0	-41.03	335.09	3.80	-37.23
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005002903	0	40	0.0	-41.02	327.90	4.00	-37.02
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005002904	1	36	0.0	-47.29	286.14	0.87	-46.42
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005002905	0	39	0.0	-43.28	313.06	2.96	-40.32
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005002906	1	42	0.0	-46.24	329.75	2.96	-43.28
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005002907	0	40	0.0	-44.14	319.38	3.26	-40.88
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005002908	1	36	0.0	-47.23	295.17	1.15	-46.08
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005002909	1	42	0.0	-46.42	330.15	2.83	-43.59
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC	REAL250005002910	0	39	0.0	-43.05	317.92	3.29	-39.76
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005002911	0	40	0.0	-67.69	322.01	2.31	-65.38
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCC	REAL250005002912	1	42	0.0	-46.60	335.56	2.65	-43.95
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005002913	0	39	0.0	-43.42	304.15	2.66	-40.76
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005002914	0	39	0.0	-62.43	304.48	1.50	-60.93
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005002915	0	39	0.0	-44.49	313.20	1.96	-42.53
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005002916	0	39	0.0	-43.88	313.20	1.96	-41.92
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005002917	1	40	0.0	-51.16	318.28	2.48	-48.68
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005002918	0	42	0.0	-66.07	335.52	2.63	-63.44
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005002919	0	42	0.0	-41.35	328.47	2.60	-38.75
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250005002920	1	39	0.0	-45.47	307.12	1.68	-43.79
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005002921	0	40	0.0	-55.47	312.21	2.57	-52.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250005002922	0	38	0.0	-45.13	323.67	3.78	-41.35
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250005002923	0	42	0.0	-41.76	325.83	3.49	-38.27
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005002924	0	42	0.0	-57.49	326.22	3.38	-54.11
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250005002925	0	42	0.0	-42.53	325.10	3.45	-39.08
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005002926	0	40	0.0	-65.23	321.81	2.29	-62.94
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005002927	0	42	0.0	-63.47	320.77	2.11	-61.36
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005002928	1	40	0.0	-45.65	325.06	3.45	-42.20
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005002929	0	42	0.0	-68.53	325.75	2.12	-66.41
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005002930	0	39	0.0	-43.38	304.04	2.67	-40.71
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005002931	0	40	0.0	-49.80	326.51	3.74	-46.06
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005002932	0	38	0.0	-67.31	313.25	3.03	-64.28
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250005002933	1	40	0.0	-43.83	328.38	2.41	-41.42
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250005002934	0	42	0.0	-54.74	339.47	3.83	-50.91
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250005002937	0	42	0.0	-43.67	331.64	2.77	-40.90
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250005002938	0	42	0.0	-42.96	331.65	2.77	-40.19
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC	REAL250005002940	1	42	0.0	-45.75	328.57	2.44	-43.31
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005002941	0	37	0.0	-64.58	306.39	1.86	-62.72
CN(C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005002942	0	41	0.0	-68.13	333.31	0.40	-67.73
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002943	1	38	0.0	-57.09	307.19	0.29	-56.80
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002944	1	41	0.0	-46.23	326.32	1.55	-44.68
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002945	0	38	0.0	-45.25	312.86	0.59	-44.66
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002946	0	41	0.0	-58.42	334.41	1.14	-57.28
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002947	0	41	0.0	-45.68	329.82	0.12	-45.56
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002948	1	38	0.0	-59.07	308.04	0.03	-59.04
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002949	1	38	0.0	-45.99	307.55	0.77	-45.22
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002950	0	41	0.0	-43.84	334.54	1.44	-42.40
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002951	0	41	0.0	-44.04	328.95	1.43	-42.61
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002952	0	41	0.0	-63.20	329.79	0.44	-62.76
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002953	0	41	0.0	-45.34	329.23	0.40	-44.94
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002954	0	41	0.0	-44.28	329.23	0.40	-43.88
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002955	1	41	0.0	-56.19	327.70	1.11	-55.08
CN(C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005002956	0	39	0.0	-65.47	322.03	0.42	-65.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005002957	1	42	0.0	-45.17	329.45	2.31	-42.86
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005002958	1	42	0.0	-47.76	329.93	2.61	-45.15
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005002959	0	42	0.0	-43.80	331.66	2.75	-41.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005002960	0	40	0.0	-42.03	317.20	3.33	-38.70
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005002961	0	42	0.0	-43.17	331.66	2.75	-40.42
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005002962	0	38	0.0	-49.78	306.85	2.82	-46.96
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005002963	1	40	0.0	-46.54	325.11	2.38	-44.16
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005002964	0	40	0.0	-57.48	310.11	2.82	-54.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005002965	0	39	0.0	-68.75	309.77	1.77	-66.98
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005002966	0	37	0.0	-50.01	304.21	1.63	-48.38
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005002967	0	39	0.0	-42.43	300.30	1.67	-40.76
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005002968	0	38	0.0	-80.07	309.98	2.08	-77.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005002969	0	40	0.0	-46.89	318.85	2.62	-44.27
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250005002970	0	40	0.0	-60.24	321.94	3.31	-56.93
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005002971	0	40	0.0	-63.07	323.18	2.40	-60.67
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005002972	0	40	0.0	-72.06	322.13	2.31	-69.75
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005002973	0	40	0.0	-39.38	312.70	2.37	-37.01
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005002974	0	37	0.0	-57.70	300.93	1.77	-55.93
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005002975	0	38	0.0	-44.30	306.21	3.30	-41.00
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005002976	0	38	0.0	-45.06	303.82	1.58	-43.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005002977	0	38	0.0	-41.30	299.60	3.07	-38.23
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005002978	0	37	0.0	-42.92	296.75	2.54	-40.38
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005002979	0	40	0.0	-66.22	315.67	3.12	-63.10
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005002980	0	36	0.0	-66.98	296.09	1.12	-65.86
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005002981	0	40	0.0	-62.33	311.17	2.98	-59.35
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005002982	1	33	0.0	-47.12	273.77	0.36	-46.76
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005002983	1	39	0.0	-46.76	307.41	1.71	-45.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005002984	1	42	0.0	-45.84	331.26	2.36	-43.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005002985	0	39	0.0	-72.49	317.59	1.91	-70.58
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250005002987	1	36	0.0	-45.96	292.60	1.11	-44.85
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005002989	0	33	0.0	-44.38	274.78	1.65	-42.73
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005002991	1	40	0.0	-52.68	313.47	2.24	-50.44
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005002992	0	42	0.0	-74.29	339.09	2.69	-71.60
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005002994	0	36	0.0	-56.71	296.33	2.20	-54.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005002995	0	38	0.0	-43.84	306.79	3.18	-40.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005002996	1	40	0.0	-48.24	318.20	2.67	-45.57
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005002997	0	36	0.0	-43.80	291.74	1.18	-42.62
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005002998	1	42	0.0	-47.81	329.04	2.44	-45.37
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005002999	0	37	0.0	-55.48	296.80	2.35	-53.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005003000	0	37	0.0	-66.69	312.00	-1.81	-68.50
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005003001	0	40	0.0	-43.02	328.11	4.07	-38.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005003002	0	40	0.0	-53.43	327.98	3.77	-49.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005003003	0	39	0.0	-40.97	313.63	3.02	-37.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005003004	0	42	0.0	-53.54	335.18	3.58	-49.96
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005003005	0	37	0.0	-40.87	306.41	3.21	-37.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005003006	1	33	0.0	-47.20	272.68	0.25	-46.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005003007	0	40	0.0	-41.13	311.26	3.25	-37.88
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005003008	0	36	0.0	-43.16	291.66	2.17	-40.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005003009	1	39	0.0	-45.98	306.01	1.66	-44.32
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005003010	0	37	0.0	-43.99	297.89	2.48	-41.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005003011	0	40	0.0	-41.36	315.62	3.37	-37.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005003012	1	33	0.0	-47.12	273.77	0.36	-46.76
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005003013	1	39	0.0	-46.72	307.39	1.71	-45.01
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250005003014	1	42	0.0	-46.57	326.73	2.68	-43.89
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005003015	0	38	0.0	-71.13	309.50	3.18	-67.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005003016	0	40	0.0	-41.53	316.96	3.39	-38.14
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005003017	0	38	0.0	-64.00	307.68	1.95	-62.05
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003018	0	36	0.0	-42.95	296.46	2.51	-40.44
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005003019	0	37	0.0	-67.18	300.91	1.54	-65.64
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003020	1	39	0.0	-46.51	314.10	1.87	-44.64
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005003021	0	36	0.0	-43.13	287.19	2.02	-41.11
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003022	1	42	0.0	-46.45	335.60	2.65	-43.80
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005003023	0	36	0.0	-62.08	287.51	0.88	-61.20
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005003024	0	40	0.0	-56.18	311.83	2.71	-53.47
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005003025	0	36	0.0	-44.36	291.74	1.18	-43.18
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005003026	0	36	0.0	-43.73	291.74	1.18	-42.55
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005003027	0	42	0.0	-41.45	323.93	2.61	-38.84
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005003028	1	37	0.0	-50.60	296.70	1.69	-48.91
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005003030	0	40	0.0	-46.09	316.09	3.11	-42.98
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005003032	0	37	0.0	-62.94	308.39	0.80	-62.14
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005003033	0	42	0.0	-63.73	330.54	2.32	-61.41
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005003034	0	39	0.0	-66.33	314.06	1.85	-64.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005003035	0	39	0.0	-41.74	306.95	1.80	-39.94
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250005003036	1	36	0.0	-45.45	290.80	1.05	-44.40
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005003037	0	40	0.0	-41.78	317.46	2.93	-38.85
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005003039	0	42	0.0	-69.45	321.03	2.34	-67.11
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005003040	0	37	0.0	-55.14	294.70	1.88	-53.26
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005003041	0	37	0.0	-63.15	307.02	0.55	-62.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003042	0	35	0.0	-45.07	302.21	3.00	-42.07
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005003043	0	42	0.0	-42.39	335.74	3.94	-38.45
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250005003044	0	40	0.0	-48.55	317.13	3.31	-45.24
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003045	0	39	0.0	-41.47	308.88	2.86	-38.61
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003046	0	42	0.0	-41.26	330.37	3.62	-37.64
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005003047	0	40	0.0	-39.35	318.86	3.58	-35.77
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005003048	0	40	0.0	-65.10	317.06	3.15	-61.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005003049	0	38	0.0	-63.97	307.64	1.94	-62.03
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005003050	0	40	0.0	-46.09	316.56	2.30	-43.79
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005003051	1	40	0.0	-46.17	324.00	2.66	-43.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005003052	0	38	0.0	-65.22	303.95	1.83	-63.39
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005003053	1	40	0.0	-47.40	320.47	2.44	-44.96
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005003054	0	39	0.0	-57.17	309.26	2.75	-54.42
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250005003055	0	39	0.0	-43.99	303.46	2.71	-41.28
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005003056	0	37	0.0	-65.02	300.31	1.51	-63.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005003057	0	39	0.0	-63.10	303.81	1.50	-61.60
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250005003058	0	42	0.0	-67.33	339.33	3.79	-63.54
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005003059	0	40	0.0	-44.42	304.32	2.82	-41.60
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005003061	0	38	0.0	-39.89	303.78	-0.23	-40.12
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005003062	1	37	0.0	-48.49	298.68	2.13	-46.36
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005003063	0	39	0.0	-68.27	308.79	1.50	-66.77
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005003064	0	36	0.0	-43.13	287.19	2.02	-41.11
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005003065	0	37	0.0	-49.42	305.15	2.96	-46.46
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003066	1	42	0.0	-45.74	333.76	2.61	-43.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005003068	0	40	0.0	-67.48	314.21	2.03	-65.45
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005003069	0	35	0.0	-66.49	291.76	2.25	-64.24
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005003070	0	38	0.0	-66.02	303.27	3.03	-62.99
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003071	1	37	0.0	-43.74	306.92	1.63	-42.11
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005003074	0	40	0.0	-61.05	315.45	3.10	-57.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005003075	0	40	0.0	-41.79	317.48	2.94	-38.85
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005003076	0	40	0.0	-42.73	321.66	2.73	-40.00
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005003077	1	42	0.0	-48.08	321.84	2.30	-45.78
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005003078	0	40	0.0	-67.87	325.03	2.33	-65.54
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005003079	0	40	0.0	-69.57	321.71	2.25	-67.32
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005003080	0	40	0.0	-51.57	318.74	2.32	-49.25
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250005003081	0	42	0.0	-65.36	332.51	2.66	-62.70
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005003082	0	40	0.0	-65.31	322.99	2.56	-62.75
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003083	0	39	0.0	-54.43	318.01	3.05	-51.38
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005003084	1	38	0.0	-50.90	305.49	2.17	-48.73
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005003085	0	36	0.0	-68.02	302.56	1.16	-66.86
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003086	0	40	0.0	-53.98	330.81	3.61	-50.37
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005003088	0	40	0.0	-56.54	310.47	2.05	-54.49
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005003089	0	38	0.0	-69.32	313.20	2.23	-67.09
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005003093	0	42	0.0	-42.76	326.84	2.49	-40.27
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005003094	0	42	0.0	-42.07	324.34	2.59	-39.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250005003096	0	39	0.0	-43.51	310.19	1.99	-41.52
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250005003097	0	39	0.0	-42.81	310.16	1.98	-40.83
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005003098	0	40	0.0	-55.73	317.07	2.11	-53.62
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003100	1	39	0.0	-45.81	312.30	1.82	-43.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005003101	0	40	0.0	-48.58	315.93	2.45	-46.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005003102	0	34	0.0	-64.21	284.91	1.08	-63.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005003103	0	40	0.0	-65.98	315.57	1.89	-64.09
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005003104	0	38	0.0	-76.58	311.93	2.27	-74.31
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005003105	0	38	0.0	-59.00	307.15	2.96	-56.04
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005003106	0	40	0.0	-58.03	318.06	3.03	-55.00
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005003107	0	42	0.0	-71.31	333.51	1.73	-69.58
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005003108	0	40	0.0	-51.93	327.99	1.56	-50.37
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005003109	0	42	0.0	-63.86	328.22	1.50	-62.36
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005003110	0	40	0.0	-60.13	324.73	1.73	-58.40
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005003111	0	40	0.0	-44.51	320.49	2.50	-42.01
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005003112	0	39	0.0	-69.40	319.83	1.08	-68.32
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005003113	1	36	0.0	-49.00	297.90	0.26	-48.74
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005003114	1	42	0.0	-48.27	331.15	1.67	-46.60
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005003115	0	42	0.0	-75.09	341.33	1.87	-73.22
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003116	1	39	0.0	-47.38	316.35	1.07	-46.31
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003118	0	36	0.0	-45.71	298.52	1.62	-44.09
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003120	0	39	0.0	-58.67	320.08	2.16	-56.51
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003121	0	39	0.0	-45.99	315.49	1.15	-44.84
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005003122	0	40	0.0	-57.54	320.56	2.32	-55.22
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003123	0	42	0.0	-42.28	337.37	2.97	-39.31
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005003124	0	40	0.0	-42.29	330.20	3.17	-39.12
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005003125	1	36	0.0	-48.43	297.52	0.33	-48.10
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003126	0	39	0.0	-44.69	315.40	2.13	-42.56
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005003127	1	42	0.0	-47.44	331.55	1.68	-45.76
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005003128	0	40	0.0	-45.63	321.68	2.45	-43.18
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005003129	1	36	0.0	-48.57	297.51	0.32	-48.25
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005003130	1	42	0.0	-48.25	331.17	1.66	-46.59
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003131	0	39	0.0	-44.25	320.20	2.47	-41.78
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005003132	0	40	0.0	-68.82	324.70	1.50	-67.32
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003133	1	42	0.0	-48.00	337.85	1.83	-46.17
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003134	0	39	0.0	-44.61	315.41	2.13	-42.48
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005003135	0	39	0.0	-64.19	315.73	0.97	-63.22
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005003136	0	39	0.0	-46.00	315.49	1.15	-44.85
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005003137	0	39	0.0	-45.31	315.49	1.15	-44.16
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005003138	1	40	0.0	-53.21	322.08	1.61	-51.60
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003139	0	42	0.0	-68.52	337.81	1.81	-66.71
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005003140	0	42	0.0	-42.82	330.76	1.78	-41.04
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003141	1	39	0.0	-46.83	316.35	1.07	-45.76
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005003142	0	40	0.0	-56.99	323.10	2.02	-54.97
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003143	0	38	0.0	-46.19	325.95	2.96	-43.23
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003144	0	42	0.0	-42.91	337.09	2.96	-39.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003145	0	42	0.0	-59.30	337.47	2.85	-56.45
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003146	0	42	0.0	-44.05	334.21	2.84	-41.21
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005003147	0	40	0.0	-67.47	324.08	1.46	-66.01
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005003148	0	42	0.0	-65.30	332.02	1.60	-63.70
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005003149	1	40	0.0	-46.85	320.44	1.74	-45.11
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005003150	0	42	0.0	-70.91	337.01	1.59	-69.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003151	0	39	0.0	-44.62	315.40	2.12	-42.50
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C(C)C)CC1	REAL250005003152	0	40	0.0	-51.79	320.62	2.84	-48.95
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005003153	0	38	0.0	-68.65	315.54	2.21	-66.44
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003154	1	40	0.0	-45.19	330.66	1.59	-43.60
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003155	0	42	0.0	-56.27	341.76	3.01	-53.26
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003158	0	42	0.0	-45.17	333.94	1.95	-43.22
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003159	0	42	0.0	-44.39	333.95	1.94	-42.45
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003161	1	42	0.0	-47.15	337.84	1.83	-45.32
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005003162	0	37	0.0	-66.40	308.69	1.05	-65.35
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250005003163	0	38	0.0	-50.48	326.81	0.01	-50.47
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250005003164	0	38	0.0	-58.99	323.57	0.11	-58.88
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250005003165	0	38	0.0	-43.70	320.08	0.98	-42.72
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250005003166	0	37	0.0	-68.00	318.68	-0.47	-68.47
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250005003167	1	34	0.0	-47.77	296.36	-1.22	-48.99
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003168	1	37	0.0	-46.47	315.19	-0.48	-46.95
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003170	0	34	0.0	-45.20	297.37	0.06	-45.14
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003172	0	37	0.0	-57.55	318.92	0.61	-56.94
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250005003173	0	37	0.0	-44.90	314.33	-0.44	-45.34
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250005003174	0	38	0.0	-59.77	320.40	0.72	-59.05
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250005003175	0	38	0.0	-41.73	329.04	1.62	-40.11
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250005003176	1	34	0.0	-48.15	296.75	-1.29	-49.44
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003177	0	37	0.0	-44.06	314.26	0.59	-43.47
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250005003178	0	38	0.0	-43.79	319.34	0.94	-42.85
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250005003179	1	34	0.0	-47.84	296.36	-1.22	-49.06
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003180	0	37	0.0	-43.74	319.05	0.91	-42.83
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250005003181	0	38	0.0	-68.02	323.49	-0.06	-68.08
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003182	0	37	0.0	-44.06	314.25	0.58	-43.48
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250005003183	0	37	0.0	-63.24	314.58	-0.58	-63.82
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250005003184	0	37	0.0	-44.71	314.34	-0.44	-45.15
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250005003185	0	37	0.0	-44.90	314.34	-0.44	-45.34
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250005003186	1	38	0.0	-53.34	320.89	0.08	-53.26
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003187	1	37	0.0	-46.57	315.20	-0.48	-47.05
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250005003188	0	38	0.0	-56.81	321.94	0.46	-56.35
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003189	0	36	0.0	-45.76	324.80	1.40	-44.36
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250005003190	0	38	0.0	-67.83	323.56	-0.06	-67.89
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250005003191	1	38	0.0	-49.52	322.74	0.25	-49.27
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003192	0	37	0.0	-44.05	314.25	0.59	-43.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(OC)C=C2)CC1	REAL250005003193	0	38	0.0	-51.61	325.52	1.32	-50.29
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250005003194	0	36	0.0	-68.14	314.39	0.67	-67.47
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003195	1	38	0.0	-46.53	328.43	0.06	-46.47
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250005003199	0	35	0.0	-65.06	307.53	-0.51	-65.57
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250005003200	1	39	0.0	-49.54	318.11	-1.28	-50.82
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250005003202	0	39	0.0	-46.61	318.74	0.07	-46.54
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250005003203	1	39	0.0	-49.60	318.12	-1.28	-50.88
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250005003204	1	39	0.0	-48.92	318.11	-1.28	-50.20
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003205	1	43	0.0	-45.44	342.62	-0.42	-45.86
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003206	1	43	0.0	-46.66	341.39	-0.17	-46.83
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003207	0	43	0.0	-42.80	342.79	-0.09	-42.89
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003208	0	41	0.0	-40.90	328.07	0.56	-40.34
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003209	0	43	0.0	-43.29	342.78	-0.09	-43.38
O=C([N-]S(=O)(=O)CCC1CCCO1)C12CC(C1)C[NH2+]2	REAL250005003210	0	39	0.0	-49.32	318.37	0.01	-49.31
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003211	1	41	0.0	-46.37	338.01	-0.36	-46.73
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003212	0	41	0.0	-57.12	328.80	0.17	-56.95
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003213	0	40	0.0	-69.40	320.86	-1.07	-70.47
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250005003214	0	38	0.0	-49.36	315.31	-1.20	-50.56
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003215	0	40	0.0	-62.39	316.14	-1.32	-63.71
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003216	0	39	0.0	-80.34	323.00	-0.64	-80.98
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003217	0	41	0.0	-46.70	329.83	-0.20	-46.90
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003218	0	41	0.0	-61.39	333.06	0.50	-60.89
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003219	0	41	0.0	-70.58	333.40	-1.72	-72.30
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250005003220	0	41	0.0	-61.36	333.81	-0.42	-61.78
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003221	0	41	0.0	-66.06	332.05	-0.47	-66.53
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003222	0	41	0.0	-41.34	323.79	-0.46	-41.80
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003223	0	38	0.0	-58.52	312.14	-1.06	-59.58
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005003224	0	39	0.0	-45.60	314.22	0.18	-45.42
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003225	0	39	0.0	-48.61	314.98	-1.35	-49.96
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005003226	0	39	0.0	-41.52	310.77	0.28	-41.24
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CCC[NH2+]1	REAL250005003227	0	38	0.0	-42.59	307.86	-0.26	-42.85
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CC[NH2+]CC1	REAL250005003228	0	41	0.0	-66.69	326.78	0.32	-66.37
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003231	0	37	0.0	-67.30	307.18	-1.68	-68.98
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CCC[NH2+]C1	REAL250005003232	0	41	0.0	-62.13	326.65	0.29	-61.84
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003233	1	34	0.0	-46.58	284.86	-2.43	-49.01
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003234	1	40	0.0	-45.77	319.81	-0.74	-46.51
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003235	1	43	0.0	-44.96	342.35	-0.43	-45.39
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003236	0	40	0.0	-72.81	328.69	-0.89	-73.70
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003238	1	37	0.0	-45.20	303.70	-1.69	-46.89
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003241	0	34	0.0	-43.90	285.87	-1.16	-45.06
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCCC1	REAL250005003243	1	41	0.0	-51.92	327.58	-0.61	-52.53
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003244	0	43	0.0	-74.87	350.18	-0.11	-74.98
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003246	0	37	0.0	-56.61	307.43	-0.60	-57.21
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005003247	0	39	0.0	-43.47	317.97	0.42	-43.05
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003248	1	41	0.0	-49.09	329.68	-0.13	-49.22
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003249	0	37	0.0	-43.58	302.84	-1.65	-45.23
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003250	1	43	0.0	-48.15	340.64	-0.32	-48.47
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CC[NH2+]C1	REAL250005003251	0	38	0.0	-56.08	307.88	-0.46	-56.54
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003252	0	38	0.0	-67.27	323.10	-4.62	-71.89
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003253	0	41	0.0	-42.40	339.23	1.25	-41.15
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003254	0	41	0.0	-53.16	339.10	0.97	-52.19
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003255	0	40	0.0	-40.58	324.72	0.21	-40.37
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003256	0	43	0.0	-53.27	346.28	0.78	-52.49
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003257	0	38	0.0	-40.52	317.54	0.41	-40.11
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003258	1	34	0.0	-47.03	285.25	-2.50	-49.53
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1CCCC[NH2+]1	REAL250005003259	0	41	0.0	-41.72	327.23	0.50	-41.22
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003260	0	37	0.0	-42.86	302.75	-0.62	-43.48
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003261	1	40	0.0	-45.77	319.81	-0.74	-46.51
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CCC[NH2+]1	REAL250005003262	0	38	0.0	-42.82	307.93	-0.23	-43.05
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CCCC[NH2+]1	REAL250005003263	0	41	0.0	-41.09	327.10	0.61	-40.48
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003264	1	34	0.0	-46.58	284.86	-2.43	-49.01
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003265	1	40	0.0	-45.91	318.51	-1.09	-47.00
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003266	1	43	0.0	-45.55	337.82	-0.11	-45.66
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005003267	0	39	0.0	-71.79	320.75	0.40	-71.39
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003268	0	41	0.0	-40.28	328.30	0.63	-39.65
O=C([N-]S(=O)(=O)CCC1CCCO1)C1C[NH2+]CCO1	REAL250005003269	0	39	0.0	-65.11	318.84	-0.99	-66.10
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003270	0	37	0.0	-42.50	307.56	-0.30	-42.80
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003271	0	38	0.0	-66.98	311.98	-1.27	-68.25
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003272	1	40	0.0	-45.60	325.20	-0.93	-46.53
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CSC[NH2+]1	REAL250005003273	1	36	0.0	-41.70	309.63	-0.44	-42.14
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003274	1	41	0.0	-47.73	337.37	-2.63	-50.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003275	0	37	0.0	-42.93	302.76	-0.62	-43.55
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003276	1	43	0.0	-45.64	346.70	-0.14	-45.78
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003277	0	37	0.0	-62.41	303.08	-1.79	-64.20
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC[NH2+]C1	REAL250005003278	0	41	0.0	-51.18	327.86	0.11	-51.07
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003279	0	37	0.0	-43.59	302.84	-1.65	-45.24
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003280	0	37	0.0	-44.11	302.84	-1.65	-45.76
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003281	0	43	0.0	-41.25	335.44	-0.25	-41.50
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250005003283	1	38	0.0	-51.15	309.42	-1.15	-52.30
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC[NH2+]1	REAL250005003285	0	41	0.0	-46.99	327.19	0.31	-46.68
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003287	0	38	0.0	-63.64	319.49	-2.12	-65.76
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003288	0	43	0.0	-63.88	341.55	-0.51	-64.39
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003289	0	40	0.0	-66.13	325.16	-0.95	-67.08
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003290	0	40	0.0	-60.52	317.75	-1.39	-61.91
O=C([N-]S(=O)(=O)CCC1CCCO1)C1(F)CC[NH2+]C1	REAL250005003291	0	38	0.0	-56.73	314.00	-0.43	-57.16
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003292	1	37	0.0	-45.49	303.70	-1.69	-47.18
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003293	0	41	0.0	-42.14	328.59	0.10	-42.04
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003295	0	43	0.0	-70.11	332.13	-0.55	-70.66
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C[NH2+]C1	REAL250005003296	0	38	0.0	-55.91	310.44	-0.75	-56.66
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003297	0	38	0.0	-63.81	318.12	-2.38	-66.19
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003298	0	36	0.0	-44.42	313.31	0.19	-44.23
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003299	0	43	0.0	-41.77	346.84	1.13	-40.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250005003300	0	41	0.0	-49.49	326.93	0.55	-48.94
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003301	0	40	0.0	-41.27	324.44	0.21	-41.06
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003302	0	43	0.0	-40.84	345.94	0.98	-39.86
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003303	0	41	0.0	-39.30	336.18	0.92	-38.38
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003304	0	41	0.0	-56.81	328.81	0.30	-56.51
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1C[NH2+]CCO1	REAL250005003305	0	39	0.0	-65.11	318.83	-0.98	-66.09
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250005003307	0	41	0.0	-45.16	327.65	-0.54	-45.70
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003308	1	41	0.0	-44.72	336.81	-0.19	-44.91
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1C[NH2+]CCO1	REAL250005003309	0	39	0.0	-64.39	318.94	-0.95	-65.34
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CCC1	REAL250005003310	1	41	0.0	-48.32	325.93	-0.32	-48.64
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003311	0	40	0.0	-57.50	324.82	0.08	-57.42
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003312	0	40	0.0	-41.76	320.00	0.12	-41.64
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003313	0	38	0.0	-66.19	311.48	-1.30	-67.49
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003314	0	40	0.0	-63.50	319.37	-1.16	-64.66
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003316	0	43	0.0	-67.69	350.43	0.98	-66.71
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CSC[NH2+]1	REAL250005003317	1	36	0.0	-41.69	309.63	-0.44	-42.13
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003318	0	41	0.0	-44.93	323.89	0.37	-44.56
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003320	0	39	0.0	-41.51	314.90	-3.05	-44.56
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003321	0	41	0.0	-42.05	335.74	-2.53	-44.58
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003322	1	38	0.0	-48.63	311.26	-0.96	-49.59
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003323	0	40	0.0	-69.10	324.36	-1.17	-70.27
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003324	0	37	0.0	-42.93	302.76	-0.62	-43.55
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250005003325	0	38	0.0	-49.87	313.50	0.30	-49.57
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003326	1	43	0.0	-45.91	346.70	-0.14	-46.05
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003329	0	41	0.0	-68.53	328.75	-0.65	-69.18
O=C([N-]S(=O)(=O)CCC1CCCO1)C1=CC[NH2+]C1	REAL250005003330	0	36	0.0	-66.90	302.89	-0.54	-67.44
O=C([N-]S(=O)(=O)CCC1CCCO1)C1=CCC[NH2+]C1	REAL250005003331	0	39	0.0	-66.20	318.09	0.35	-65.85
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003332	1	38	0.0	-43.02	318.01	-1.17	-44.19
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1CCC[NH2+]C1	REAL250005003335	0	41	0.0	-62.17	326.65	0.29	-61.88
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003336	0	38	0.0	-75.73	330.22	-1.10	-76.83
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003337	0	41	0.0	-42.47	332.79	-0.11	-42.58
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003338	0	41	0.0	-41.89	332.77	-0.11	-42.00
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003339	1	43	0.0	-48.40	333.37	-0.51	-48.91
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003340	0	41	0.0	-68.53	340.44	-2.29	-70.82
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003341	0	41	0.0	-68.00	336.12	-0.48	-68.48
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003342	0	41	0.0	-71.40	332.83	-0.56	-71.96
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250005003343	0	41	0.0	-55.16	329.86	-0.68	-55.84
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003344	0	43	0.0	-64.92	343.61	-0.14	-65.06
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250005003345	0	41	0.0	-64.89	334.09	-0.24	-65.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003346	0	40	0.0	-54.21	329.11	0.25	-53.96
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC=CC1	REAL250005003348	1	39	0.0	-50.35	319.65	-0.69	-51.04
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003349	0	37	0.0	-67.30	313.65	-1.64	-68.94
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003350	0	41	0.0	-53.74	341.91	0.81	-52.93
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003352	0	41	0.0	-61.42	330.19	-0.77	-62.19
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC3CCCO3)C[C@@H]12	REAL250005003353	0	39	0.0	-68.47	325.06	-0.57	-69.04
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003357	0	43	0.0	-41.81	335.03	-0.23	-42.04
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003358	0	43	0.0	-42.55	337.94	-0.34	-42.89
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003360	0	40	0.0	-42.69	321.29	-0.85	-43.54
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003361	0	40	0.0	-43.20	321.29	-0.85	-44.05
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003362	0	41	0.0	-55.66	328.31	-0.67	-56.33
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003365	1	40	0.0	-45.98	325.20	-0.93	-46.91
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003366	0	40	0.0	-70.89	329.53	-1.11	-72.00
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003367	0	41	0.0	-47.62	329.01	-0.24	-47.86
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003368	0	35	0.0	-64.05	296.04	-1.72	-65.77
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC([NH3+])C1	REAL250005003369	0	41	0.0	-67.52	331.25	-0.75	-68.27
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC3CCCO3)C[C@H]12	REAL250005003370	0	39	0.0	-77.13	323.11	-0.49	-77.62
O=C([N-]S(=O)(=O)CCC1CCCO1)C1C=CC[NH2+]C1	REAL250005003371	0	39	0.0	-59.40	318.27	0.16	-59.24
CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C[NH2+]1	REAL250005003372	0	41	0.0	-54.96	328.93	0.24	-54.72
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005003373	1	45	0.0	-44.00	347.70	-0.16	-44.16
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005003374	1	45	0.0	-43.86	347.43	-0.17	-44.03
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003375	0	45	0.0	-41.59	347.87	0.18	-41.41
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005003376	0	43	0.0	-40.07	333.40	0.75	-39.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003377	0	45	0.0	-41.62	347.87	0.18	-41.44
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005003378	0	41	0.0	-49.41	323.44	0.28	-49.13
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003379	1	43	0.0	-45.33	343.08	-0.11	-45.44
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005003380	0	43	0.0	-56.21	329.08	0.35	-55.86
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005003381	0	42	0.0	-67.65	325.95	-0.80	-68.45
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005003382	0	40	0.0	-48.10	320.39	-0.93	-49.03
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005003383	0	42	0.0	-42.12	321.53	-0.78	-42.90
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005003384	0	41	0.0	-79.85	328.07	-0.37	-80.22
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005003385	0	43	0.0	-45.34	334.93	0.06	-45.28
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)C1	REAL250005003386	0	43	0.0	-59.63	338.14	0.77	-58.86
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005003387	0	43	0.0	-56.72	337.05	-1.50	-58.22
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005003388	0	43	0.0	-58.65	339.04	-0.22	-58.87
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005003389	0	43	0.0	-71.13	337.26	-0.29	-71.42
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005003390	0	43	0.0	-39.62	328.92	-0.21	-39.83
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005003391	0	40	0.0	-56.54	317.17	-0.83	-57.37
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005003392	0	41	0.0	-44.03	318.92	0.39	-43.64
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005003393	0	41	0.0	-47.82	320.03	-1.07	-48.89
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005003394	0	41	0.0	-44.51	317.50	0.30	-44.21
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005003395	0	40	0.0	-41.37	313.63	0.01	-41.36
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005003396	0	43	0.0	-65.76	331.86	0.59	-65.17
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005003397	0	39	0.0	-65.72	312.26	-1.42	-67.14
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005003398	0	43	0.0	-61.27	331.72	0.55	-60.72
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005003399	1	36	0.0	-45.74	290.32	-2.23	-47.97
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005003400	1	42	0.0	-44.80	323.98	-0.82	-45.62
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005003401	1	45	0.0	-45.60	346.47	0.10	-45.50
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005003402	0	42	0.0	-71.40	333.76	-0.63	-72.03
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003404	1	39	0.0	-44.18	308.78	-1.42	-45.60
C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003406	0	36	0.0	-42.84	290.95	-0.89	-43.73
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005003408	1	43	0.0	-52.33	332.66	-0.35	-52.68
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005003409	0	45	0.0	-73.28	355.26	0.16	-73.12
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003411	0	39	0.0	-55.27	312.50	-0.33	-55.60
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005003412	0	41	0.0	-42.30	322.95	0.65	-41.65
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005003413	1	43	0.0	-50.01	333.34	0.14	-49.87
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005003414	0	39	0.0	-42.35	307.92	-1.40	-43.75
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003415	1	45	0.0	-48.47	345.72	-0.05	-48.52
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005003416	0	40	0.0	-54.53	313.01	-0.20	-54.73
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005003417	0	40	0.0	-65.66	328.17	-4.35	-70.01
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005003418	0	43	0.0	-41.34	344.31	1.52	-39.82
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005003419	0	43	0.0	-51.96	344.18	1.22	-50.74
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005003420	0	42	0.0	-39.42	329.80	0.47	-38.95
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005003421	0	45	0.0	-52.06	351.35	1.05	-51.01
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005003422	0	40	0.0	-39.37	322.62	0.67	-38.70
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005003423	1	36	0.0	-45.45	289.93	-2.16	-47.61
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005003424	0	43	0.0	-39.96	331.83	0.84	-39.12
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003425	0	39	0.0	-41.77	307.83	-0.37	-42.14
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005003426	1	42	0.0	-44.79	323.98	-0.82	-45.61
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005003427	0	40	0.0	-41.58	312.95	0.01	-41.57
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005003428	0	43	0.0	-39.96	331.83	0.85	-39.11
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005003429	1	36	0.0	-45.76	290.33	-2.23	-47.99
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005003430	1	42	0.0	-44.86	323.59	-0.83	-45.69
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003431	1	45	0.0	-44.50	342.90	0.14	-44.36
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005003432	0	41	0.0	-70.22	325.56	0.59	-69.63
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005003433	0	43	0.0	-39.05	333.38	0.89	-38.16
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005003434	0	41	0.0	-64.44	323.92	-0.73	-65.17
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003435	0	39	0.0	-41.32	312.63	-0.04	-41.36
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005003436	0	40	0.0	-65.77	317.07	-1.01	-66.78
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003437	1	42	0.0	-44.54	330.28	-0.67	-45.21
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005003438	1	38	0.0	-40.71	314.72	-0.17	-40.88
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003439	1	43	0.0	-46.76	342.45	-2.37	-49.13
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003440	0	39	0.0	-41.75	307.83	-0.37	-42.12
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003441	1	45	0.0	-44.61	351.78	0.11	-44.50
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005003442	0	39	0.0	-61.00	308.16	-1.54	-62.54
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005003443	0	43	0.0	-55.62	332.39	0.30	-55.32
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005003444	0	39	0.0	-42.38	307.92	-1.40	-43.78
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005003445	0	39	0.0	-42.39	307.92	-1.39	-43.78
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005003446	0	45	0.0	-41.25	343.03	-0.08	-41.33
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005003447	1	40	0.0	-51.40	314.50	-0.88	-52.28
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005003449	0	43	0.0	-47.39	331.86	0.76	-46.63
COCC(C)(C)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005003451	0	40	0.0	-61.98	324.56	-1.86	-63.84
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005003452	0	45	0.0	-62.45	346.36	-0.45	-62.90
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005003453	0	42	0.0	-64.69	330.23	-0.68	-65.37
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005003454	0	42	0.0	-40.35	323.12	-0.82	-41.17
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005003455	0	40	0.0	-54.92	319.13	-0.18	-55.10
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003456	1	39	0.0	-44.14	308.78	-1.43	-45.57
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005003457	0	43	0.0	-40.30	333.67	0.35	-39.95
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005003459	0	45	0.0	-68.29	337.20	-0.29	-68.58
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005003460	0	40	0.0	-54.55	315.52	-0.49	-55.04
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005003461	0	40	0.0	-63.15	323.20	-2.11	-65.26
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003462	0	38	0.0	-43.45	318.38	0.46	-42.99
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005003463	0	45	0.0	-40.80	351.91	1.40	-39.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)CCC1	REAL250005003464	0	43	0.0	-48.96	330.39	0.83	-48.13
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003465	0	42	0.0	-40.03	329.51	0.47	-39.56
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003466	0	45	0.0	-39.74	351.01	1.23	-38.51
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005003467	0	43	0.0	-38.04	339.50	1.19	-36.85
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005003468	0	43	0.0	-64.09	333.27	0.59	-63.50
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005003469	0	41	0.0	-64.40	323.91	-0.72	-65.12
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005003470	0	43	0.0	-43.18	331.51	-0.34	-43.52
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005003471	1	43	0.0	-44.27	340.22	0.13	-44.14
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005003472	0	41	0.0	-64.46	323.92	-0.72	-65.18
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005003473	1	43	0.0	-45.20	336.68	-0.08	-45.28
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003474	0	42	0.0	-56.02	329.90	0.34	-55.68
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003475	0	42	0.0	-41.29	326.69	0.33	-40.96
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005003476	0	40	0.0	-65.76	317.14	-1.01	-66.77
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005003477	0	42	0.0	-62.04	324.44	-0.90	-62.94
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003478	0	45	0.0	-66.16	355.50	1.25	-64.91
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005003479	1	38	0.0	-39.68	314.93	-0.14	-39.82
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005003480	0	43	0.0	-43.48	328.77	0.63	-42.85
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005003482	0	41	0.0	-40.42	320.13	-2.77	-43.19
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003483	0	43	0.0	-40.45	340.82	-2.27	-42.72
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005003484	1	40	0.0	-44.52	319.47	-0.54	-45.06
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005003485	0	42	0.0	-67.38	329.43	-0.91	-68.29
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003486	0	39	0.0	-41.73	307.84	-0.37	-42.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)CC1	REAL250005003487	0	40	0.0	-49.64	320.75	0.12	-49.52
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003488	1	45	0.0	-44.60	351.77	0.11	-44.49
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005003490	0	43	0.0	-66.80	333.50	-0.42	-67.22
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005003491	0	38	0.0	-66.39	307.97	-0.27	-66.66
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005003492	0	41	0.0	-65.92	323.17	0.62	-65.30
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003493	1	40	0.0	-41.95	323.09	-0.90	-42.85
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005003496	0	43	0.0	-61.25	331.72	0.56	-60.69
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005003497	0	40	0.0	-74.47	335.29	-0.84	-75.31
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005003498	0	43	0.0	-40.27	333.67	0.36	-39.91
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005003499	0	43	0.0	-40.36	334.16	0.35	-40.01
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005003500	1	45	0.0	-48.72	338.16	-0.28	-49.00
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005003501	0	43	0.0	-67.30	345.51	-2.02	-69.32
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005003502	0	43	0.0	-67.07	341.19	-0.20	-67.27
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005003503	0	43	0.0	-69.44	337.88	-0.30	-69.74
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005003504	0	43	0.0	-53.58	333.09	-0.48	-54.06
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003505	0	45	0.0	-63.66	348.68	0.13	-63.53
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005003506	0	43	0.0	-63.92	339.17	0.03	-63.89
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003507	0	42	0.0	-52.96	334.19	0.52	-52.44
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005003509	1	41	0.0	-50.75	324.72	-0.42	-51.17
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005003510	0	39	0.0	-66.39	318.73	-1.38	-67.77
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003511	0	43	0.0	-52.47	346.98	1.07	-51.40
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005003513	0	43	0.0	-60.45	334.62	-0.50	-60.95
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005003514	0	41	0.0	-67.69	329.38	-0.29	-67.98
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005003518	0	45	0.0	-41.24	343.02	-0.08	-41.32
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005003519	0	45	0.0	-39.90	340.52	0.02	-39.88
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003521	0	42	0.0	-41.36	326.37	-0.58	-41.94
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003522	0	42	0.0	-41.34	326.37	-0.60	-41.94
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005003523	0	43	0.0	-50.54	334.03	-0.46	-51.00
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003526	1	42	0.0	-44.56	330.28	-0.67	-45.23
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005003527	0	42	0.0	-69.41	334.61	-0.85	-70.26
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005003528	0	43	0.0	-48.80	334.09	0.03	-48.77
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005003529	0	37	0.0	-62.84	301.12	-1.46	-64.30
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005003530	0	43	0.0	-67.26	335.69	-0.50	-67.76
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005003531	0	41	0.0	-76.24	328.13	-0.25	-76.49
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005003532	0	41	0.0	-57.91	323.35	0.42	-57.49
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005003533	0	43	0.0	-58.02	334.32	0.51	-57.51
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL250005003534	1	38	0.0	-46.85	324.25	0.10	-46.75
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL250005003535	0	38	0.0	-44.22	325.26	1.37	-42.85
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL250005003536	1	38	0.0	-47.03	324.25	0.10	-46.93
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL250005003537	1	38	0.0	-47.28	324.63	0.03	-47.25
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250005003538	1	37	0.0	-46.72	318.25	-0.51	-47.23
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(OC)C=C1	REAL250005003540	0	37	0.0	-43.72	318.87	0.84	-42.88
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250005003542	1	37	0.0	-46.37	317.85	-0.44	-46.81
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250005003543	1	37	0.0	-46.71	318.25	-0.51	-47.22
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250005003544	0	38	0.0	-63.66	329.04	0.27	-63.39
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005003545	1	37	0.0	-50.15	322.31	-0.87	-51.02
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(COC)=C1	REAL250005003547	0	37	0.0	-47.21	322.93	0.48	-46.73
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005003549	1	37	0.0	-48.16	321.92	-0.80	-48.96
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005003550	1	37	0.0	-48.34	322.31	-0.87	-49.21
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005003551	0	38	0.0	-65.53	333.09	-0.09	-65.62
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005003552	1	37	0.0	-47.78	313.27	-0.70	-48.48
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1COC	REAL250005003554	0	37	0.0	-44.81	313.88	0.64	-44.17
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005003556	1	37	0.0	-47.73	313.26	-0.70	-48.43
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005003557	1	37	0.0	-47.39	312.82	-0.63	-48.02
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005003558	0	38	0.0	-64.77	324.04	0.08	-64.69
CC1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC(C)=C1F	REAL250005003559	0	36	0.0	-63.87	312.87	0.32	-63.55
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CC(C)=C1F	REAL250005003560	1	33	0.0	-44.34	290.55	-0.43	-44.77
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003561	1	36	0.0	-42.94	309.38	0.31	-42.63
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003563	0	33	0.0	-41.51	291.56	0.86	-40.65
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003565	0	36	0.0	-53.52	313.12	1.41	-52.11
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=CC(C)=C1F	REAL250005003566	0	36	0.0	-41.75	308.53	0.39	-41.36
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=CC(C)=C1F	REAL250005003567	1	33	0.0	-44.30	290.54	-0.43	-44.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003568	0	36	0.0	-40.29	308.43	1.37	-38.92
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=CC(C)=C1F	REAL250005003569	1	33	0.0	-44.31	290.55	-0.43	-44.74
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003570	0	36	0.0	-40.05	313.25	1.71	-38.34
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003571	0	36	0.0	-40.35	308.45	1.36	-38.99
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CC(C)=C1F	REAL250005003572	0	36	0.0	-59.38	308.76	0.22	-59.16
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=CC(C)=C1F	REAL250005003573	0	36	0.0	-41.73	308.53	0.39	-41.34
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=CC(C)=C1F	REAL250005003574	0	36	0.0	-41.75	308.53	0.39	-41.36
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003575	1	36	0.0	-42.96	309.38	0.31	-42.65
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003576	0	35	0.0	-42.04	318.99	2.21	-39.83
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003577	0	36	0.0	-40.30	308.43	1.36	-38.94
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CC(C)=C1F	REAL250005003578	0	35	0.0	-62.48	308.57	1.45	-61.03
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC(C)=C1F	REAL250005003582	0	34	0.0	-60.91	301.72	0.28	-60.63
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005003583	0	35	0.0	-46.90	304.84	1.39	-45.51
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250005003584	0	36	0.0	-67.57	307.33	0.37	-67.20
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005003585	0	34	0.0	-49.24	301.67	0.21	-49.03
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250005003586	0	36	0.0	-60.79	302.04	0.14	-60.65
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005003587	0	35	0.0	-77.43	309.48	0.74	-76.69
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250005003588	0	34	0.0	-57.18	298.55	0.36	-56.82
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005003589	0	35	0.0	-43.45	303.83	1.91	-41.54
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005003590	0	35	0.0	-40.98	298.87	1.53	-39.45
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005003591	0	34	0.0	-41.54	294.33	1.14	-40.40
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005003592	0	33	0.0	-65.52	293.65	-0.28	-65.80
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005003593	1	30	0.0	-45.61	271.33	-1.04	-46.65
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250005003594	1	36	0.0	-44.32	306.28	0.65	-43.67
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250005003595	0	36	0.0	-70.75	315.15	0.51	-70.24
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003596	1	33	0.0	-44.08	290.17	-0.29	-44.37
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003598	0	30	0.0	-42.82	272.34	0.25	-42.57
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003600	0	33	0.0	-55.11	293.89	0.80	-54.31
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005003601	0	35	0.0	-38.70	303.95	1.86	-36.84
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250005003602	0	33	0.0	-42.70	289.30	-0.22	-42.92
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005003603	0	34	0.0	-57.13	295.37	0.92	-56.21
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250005003604	0	36	0.0	-39.32	311.19	1.62	-37.70
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005003605	0	34	0.0	-39.29	304.02	1.82	-37.47
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005003606	1	30	0.0	-45.74	271.33	-1.04	-46.78
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003607	0	33	0.0	-41.68	289.22	0.77	-40.91
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250005003608	1	36	0.0	-44.97	306.28	0.65	-44.32
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005003609	0	34	0.0	-42.19	295.52	1.09	-41.10
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005003610	1	30	0.0	-45.70	271.72	-1.10	-46.80
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250005003611	1	36	0.0	-44.31	306.28	0.64	-43.67
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005003612	0	35	0.0	-69.13	307.26	1.75	-67.38
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003613	0	33	0.0	-41.34	294.02	1.11	-40.23
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005003614	0	34	0.0	-65.82	298.52	0.13	-65.69
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003615	1	36	0.0	-44.49	311.67	0.47	-44.02
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003616	0	33	0.0	-41.72	289.23	0.77	-40.95
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250005003617	0	33	0.0	-61.03	289.55	-0.39	-61.42
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250005003618	0	33	0.0	-42.71	289.32	-0.21	-42.92
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250005003619	0	33	0.0	-43.41	289.32	-0.21	-43.62
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005003620	1	34	0.0	-48.59	295.89	0.25	-48.34
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250005003621	0	34	0.0	-61.81	305.95	-0.60	-62.41
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250005003622	0	36	0.0	-64.24	311.62	0.45	-63.79
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250005003623	0	36	0.0	-41.17	304.57	0.42	-40.75
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003624	1	33	0.0	-44.53	290.16	-0.29	-44.82
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250005003626	0	34	0.0	-53.71	296.91	0.66	-53.05
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003627	0	34	0.0	-61.50	304.58	-0.86	-62.36
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003628	0	32	0.0	-43.35	299.77	1.60	-41.75
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003629	0	36	0.0	-40.07	310.91	1.60	-38.47
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003630	0	36	0.0	-56.04	311.29	1.49	-54.55
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003631	0	36	0.0	-40.99	308.08	1.49	-39.50
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005003632	0	34	0.0	-63.68	297.90	0.10	-63.58
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250005003633	0	36	0.0	-62.12	305.83	0.22	-61.90
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005003634	1	34	0.0	-45.12	300.86	0.59	-44.53
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250005003635	0	36	0.0	-67.31	310.82	0.23	-67.08
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003636	0	33	0.0	-41.76	289.22	0.76	-41.00
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)CC1	REAL250005003637	0	34	0.0	-46.59	302.13	1.25	-45.34
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005003638	0	32	0.0	-64.22	289.37	0.85	-63.37
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250005003639	0	35	0.0	-62.95	304.56	1.76	-61.19
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003640	1	34	0.0	-41.83	304.48	0.23	-41.60
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003643	0	36	0.0	-52.81	315.58	1.65	-51.16
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005003644	1	35	0.0	-48.11	306.00	0.73	-47.38
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005003645	0	33	0.0	-65.06	300.12	-0.24	-65.30
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250005003647	0	35	0.0	-66.51	310.79	0.83	-65.68
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003652	0	36	0.0	-41.75	307.77	0.59	-41.16
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003653	0	36	0.0	-42.50	307.77	0.59	-41.91
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003655	1	36	0.0	-45.04	311.66	0.47	-44.57
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005003656	0	31	0.0	-62.73	282.53	-0.32	-63.05
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250005003657	0	35	0.0	-74.77	309.52	0.86	-73.91
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005003658	0	35	0.0	-58.01	304.73	1.56	-56.45
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250005003659	1	39	0.0	-46.51	309.88	-0.82	-47.33
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250005003661	0	39	0.0	-43.87	312.81	0.54	-43.33
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250005003662	1	39	0.0	-46.54	309.75	-0.83	-47.37
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250005003663	1	39	0.0	-46.65	311.90	-0.74	-47.39
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003664	1	37	0.0	-45.79	304.64	-0.21	-46.00
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003665	1	37	0.0	-46.50	304.63	-0.22	-46.72
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003666	0	37	0.0	-45.41	307.49	0.05	-45.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005003667	0	35	0.0	-42.95	290.60	0.75	-42.20
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003668	0	37	0.0	-43.79	305.08	0.17	-43.62
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250005003669	0	39	0.0	-74.09	310.43	0.80	-73.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005003670	0	38	0.0	-39.62	307.01	1.54	-38.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005003671	0	36	0.0	-73.96	302.44	0.23	-73.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCCC1	REAL250005003672	0	38	0.0	-48.82	306.51	1.36	-47.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005003673	0	36	0.0	-47.49	296.03	0.95	-46.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005003675	0	33	0.0	-49.04	281.62	0.19	-48.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005003676	0	36	0.0	-45.81	296.34	0.81	-45.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250005003677	0	39	0.0	-68.03	312.49	1.74	-66.29
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003678	1	35	0.0	-48.80	302.66	-0.26	-49.06
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003679	0	40	0.0	-44.78	326.57	0.95	-43.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250005003680	0	32	0.0	-82.14	298.60	-0.09	-82.23
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003681	0	40	0.0	-43.78	326.57	0.95	-42.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005003682	0	38	0.0	-62.31	315.79	1.41	-60.90
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003683	0	35	0.0	-57.79	287.25	0.32	-57.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005003684	0	36	0.0	-74.85	297.72	1.24	-73.61
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003685	0	34	0.0	-70.92	285.51	-0.92	-71.84
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003686	0	40	0.0	-52.35	315.69	-0.19	-52.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250005003687	0	41	0.0	-46.79	313.11	0.53	-46.26
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005003688	0	38	0.0	-60.42	307.18	0.67	-59.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250005003689	1	38	0.0	-59.53	332.22	0.48	-59.05
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005003690	0	32	0.0	-51.16	277.62	-0.98	-52.14
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003691	0	34	0.0	-63.96	280.21	-1.15	-65.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005003692	0	33	0.0	-79.94	286.31	-0.49	-80.43
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005003693	0	35	0.0	-47.53	292.12	0.01	-47.52
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)[NH3+]	REAL250005003694	0	40	0.0	-48.00	315.44	0.65	-47.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005003695	1	35	0.0	-54.33	310.72	-0.30	-54.63
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005003696	0	38	0.0	-70.00	305.95	0.22	-69.78
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250005003697	0	39	0.0	-71.34	319.97	1.73	-69.61
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC[NH2+]1	REAL250005003698	0	38	0.0	-46.67	305.99	1.64	-45.03
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003699	0	35	0.0	-60.81	295.35	0.72	-60.09
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005003700	0	32	0.0	-78.09	290.22	-1.09	-79.18
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003702	0	35	0.0	-72.33	297.81	-1.47	-73.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005003703	0	35	0.0	-62.34	297.66	-0.22	-62.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005003704	0	36	0.0	-84.04	307.41	0.24	-83.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250005003705	1	39	0.0	-50.23	320.39	0.86	-49.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250005003706	0	37	0.0	-82.71	318.86	1.88	-80.83
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003707	0	38	0.0	-59.46	312.69	1.24	-58.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005003708	0	35	0.0	-72.64	295.51	-0.26	-72.90
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250005003709	0	35	0.0	-65.49	295.81	0.49	-65.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005003710	0	36	0.0	-50.44	297.89	-2.24	-52.68
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005003712	0	35	0.0	-39.24	286.10	-0.22	-39.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005003713	0	38	0.0	-70.39	310.68	0.14	-70.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005003714	0	38	0.0	-49.75	298.81	0.25	-49.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005003715	0	38	0.0	-60.32	304.16	-0.04	-60.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250005003716	0	41	0.0	-48.73	316.88	0.67	-48.06
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005003717	0	38	0.0	-69.90	310.38	0.30	-69.60
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC[NH2+]1	REAL250005003718	0	38	0.0	-65.09	311.07	1.21	-63.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005003719	0	32	0.0	-60.67	276.76	-0.93	-61.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250005003720	0	37	0.0	-60.82	302.05	1.25	-59.57
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250005003721	0	39	0.0	-38.70	322.33	2.12	-36.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250005003722	0	39	0.0	-50.12	315.26	1.12	-49.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005003723	0	36	0.0	-60.90	296.81	-0.74	-61.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005003724	0	33	0.0	-44.67	279.65	0.72	-43.95
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250005003725	0	39	0.0	-72.74	323.89	1.89	-70.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250005003726	0	37	0.0	-64.15	305.16	-0.90	-65.05
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005003727	0	33	0.0	-48.60	278.26	-1.04	-49.64
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)OC(C[NH3+])=C1	REAL250005003729	0	35	0.0	-81.87	308.83	-0.44	-82.31
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250005003730	0	35	0.0	-48.90	303.09	-1.01	-49.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005003731	0	38	0.0	-55.06	324.10	1.98	-53.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250005003732	0	39	0.0	-59.57	320.51	1.84	-57.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005003733	1	31	0.0	-59.72	281.86	-4.65	-64.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250005003734	0	32	0.0	-61.87	286.81	-0.74	-62.61
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250005003735	0	39	0.0	-60.47	313.16	1.37	-59.10
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003736	0	39	0.0	-53.97	324.81	1.77	-52.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250005003737	0	41	0.0	-71.45	320.13	1.00	-70.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005003738	0	33	0.0	-43.54	274.04	0.45	-43.09
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003739	0	38	0.0	-56.10	310.59	1.12	-54.98
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005003740	0	36	0.0	-36.40	287.59	1.72	-34.68
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005003741	0	36	0.0	-60.92	290.14	0.63	-60.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005003742	0	36	0.0	-48.13	296.92	1.29	-46.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005003743	0	32	0.0	-43.46	271.15	-0.09	-43.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005003744	0	35	0.0	-68.13	291.44	0.42	-67.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250005003747	0	35	0.0	-87.32	306.98	0.83	-86.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005003748	0	35	0.0	-60.89	289.97	0.48	-60.41
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003749	1	34	0.0	-47.88	284.46	-0.65	-48.53
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003750	1	37	0.0	-49.37	306.04	-0.07	-49.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005003751	0	34	0.0	-74.08	293.34	-0.78	-74.86
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003754	0	40	0.0	-44.94	318.55	1.56	-43.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005003756	0	40	0.0	-78.11	336.33	0.78	-77.33
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005003758	1	35	0.0	-50.25	289.88	-0.39	-50.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250005003759	0	35	0.0	-79.09	308.01	0.79	-78.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005003760	0	37	0.0	-75.89	314.83	0.00	-75.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005003765	0	38	0.0	-65.40	307.74	1.22	-64.18
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005003766	0	33	0.0	-40.81	280.48	0.62	-40.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005003767	1	35	0.0	-49.30	294.34	-0.04	-49.34
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003768	1	37	0.0	-48.92	305.02	-0.25	-49.17
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005003769	0	32	0.0	-57.51	272.61	-0.34	-57.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250005003770	0	39	0.0	-68.14	316.89	1.86	-66.28
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005003771	0	32	0.0	-68.65	287.75	-4.50	-73.15
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005003772	0	37	0.0	-64.80	302.47	-1.57	-66.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005003773	0	35	0.0	-43.16	301.53	1.49	-41.67
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005003774	0	38	0.0	-62.39	305.53	-0.09	-62.48
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005003775	0	35	0.0	-53.51	301.39	1.19	-52.32
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003777	0	34	0.0	-42.52	289.37	0.33	-42.19
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003778	0	37	0.0	-55.00	310.93	0.89	-54.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005003779	0	32	0.0	-41.47	280.85	0.60	-40.87
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005003780	0	35	0.0	-41.78	289.04	0.79	-40.99
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003781	1	35	0.0	-50.51	311.75	-0.28	-50.79
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003782	1	34	0.0	-47.17	283.12	-0.58	-47.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005003783	0	32	0.0	-45.07	272.30	-0.12	-45.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005003785	0	35	0.0	-42.11	290.09	0.76	-41.35
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003786	1	35	0.0	-50.22	310.73	-0.25	-50.47
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003787	1	34	0.0	-46.84	281.82	-0.91	-47.75
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003788	1	37	0.0	-46.55	301.14	0.05	-46.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005003789	0	33	0.0	-72.05	283.99	0.55	-71.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005003790	0	35	0.0	-41.41	291.61	0.82	-40.59
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250005003791	0	41	0.0	-70.24	331.53	1.84	-68.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005003792	0	33	0.0	-64.80	282.12	-0.66	-65.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005003793	0	32	0.0	-68.41	275.34	-1.09	-69.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250005003794	0	41	0.0	-72.68	330.18	1.93	-70.75
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003795	1	34	0.0	-48.01	289.85	-0.82	-48.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005003796	1	30	0.0	-42.53	272.94	-0.25	-42.78
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003797	1	35	0.0	-50.19	302.02	-2.52	-52.71
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003798	1	37	0.0	-47.96	311.34	-0.04	-48.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005003800	0	38	0.0	-67.31	306.72	1.26	-66.05
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005003801	0	38	0.0	-55.27	303.81	0.91	-54.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005003802	0	38	0.0	-46.85	302.76	1.16	-45.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005003803	0	35	0.0	-56.04	290.26	0.23	-55.81
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC[NH2+]C1	REAL250005003804	0	38	0.0	-52.95	305.21	1.48	-51.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005003806	0	38	0.0	-78.94	310.66	0.17	-78.77
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005003807	0	38	0.0	-60.98	304.16	-0.02	-61.00
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003808	0	37	0.0	-45.10	302.59	-0.20	-45.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005003810	1	32	0.0	-50.53	272.70	-0.94	-51.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250005003811	1	33	0.0	-41.66	280.20	-1.59	-43.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005003812	0	35	0.0	-47.08	291.86	0.43	-46.65
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005003813	0	36	0.0	-41.79	298.09	-0.85	-42.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250005003814	1	33	0.0	-41.71	280.20	-1.59	-43.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005003816	0	32	0.0	-64.87	284.14	-1.89	-66.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005003817	0	37	0.0	-65.36	306.20	-0.40	-65.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003819	0	34	0.0	-67.20	289.80	-0.84	-68.04
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC[NH2+]1	REAL250005003820	0	39	0.0	-45.81	320.29	2.01	-43.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005003821	0	38	0.0	-40.88	301.75	1.26	-39.62
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005003822	0	34	0.0	-43.77	282.77	-0.89	-44.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005003824	0	32	0.0	-81.39	290.94	-1.12	-82.51
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005003825	0	36	0.0	-47.26	298.05	0.61	-46.65
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005003826	0	32	0.0	-58.16	276.98	-0.19	-58.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250005003827	0	37	0.0	-62.65	303.01	-1.90	-64.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005003828	0	35	0.0	-44.06	293.27	0.23	-43.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005003831	0	36	0.0	-61.68	301.01	0.90	-60.78
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005003833	0	37	0.0	-71.75	296.79	-0.36	-72.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005003834	0	36	0.0	-66.88	300.18	1.20	-65.68
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005003835	0	32	0.0	-56.85	273.71	-0.56	-57.41
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003836	0	32	0.0	-63.73	281.42	-2.08	-65.81
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003837	0	30	0.0	-46.45	277.95	0.31	-46.14
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250005003838	0	39	0.0	-48.67	324.54	2.11	-46.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250005003839	0	33	0.0	-69.69	297.32	-1.97	-71.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250005003843	0	39	0.0	-63.10	323.22	-0.63	-63.73
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003844	1	40	0.0	-49.71	324.05	0.58	-49.13
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003845	0	37	0.0	-43.84	311.49	1.25	-42.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250005003846	0	35	0.0	-47.98	287.61	0.80	-47.18
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003847	0	34	0.0	-43.14	289.08	0.31	-42.83
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003848	0	37	0.0	-42.76	310.58	1.07	-41.69
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003849	0	35	0.0	-41.05	299.10	1.02	-40.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005003850	0	36	0.0	-70.43	301.00	-0.13	-70.56
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003851	0	38	0.0	-44.87	299.18	1.34	-43.53
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250005003852	0	34	0.0	-87.51	307.56	-2.84	-90.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005003853	0	35	0.0	-65.71	290.50	0.57	-65.14
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005003854	0	33	0.0	-64.87	282.14	-0.69	-65.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005003856	0	35	0.0	-45.05	288.72	-0.33	-45.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005003857	0	36	0.0	-47.40	296.14	-1.04	-48.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005003858	1	35	0.0	-47.69	299.81	-0.04	-47.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005003859	0	38	0.0	-67.02	312.91	1.31	-65.71
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003861	1	38	0.0	-47.71	324.16	0.52	-47.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005003862	0	33	0.0	-63.67	282.15	-0.70	-64.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250005003863	0	40	0.0	-43.58	316.00	0.29	-43.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005003864	0	38	0.0	-53.24	303.32	0.93	-52.31
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005003865	1	35	0.0	-48.63	296.28	-0.26	-48.89
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003866	0	34	0.0	-59.17	289.47	0.19	-58.98
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003868	0	34	0.0	-44.45	286.21	0.18	-44.27
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005003869	0	32	0.0	-67.21	274.73	-1.11	-68.32
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005003870	0	38	0.0	-48.12	301.80	1.33	-46.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005003871	0	34	0.0	-65.30	284.02	-1.06	-66.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250005003873	0	35	0.0	-45.88	298.44	0.95	-44.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005003874	0	38	0.0	-71.11	301.33	0.96	-70.15
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003875	0	38	0.0	-42.53	311.38	1.29	-41.24
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005003876	0	38	0.0	-57.48	301.04	1.05	-56.43
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250005003877	0	34	0.0	-69.70	302.32	-1.02	-70.72
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003878	0	37	0.0	-68.91	315.07	1.09	-67.82
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003881	1	40	0.0	-48.17	328.91	0.48	-47.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005003882	0	38	0.0	-59.54	306.78	0.03	-59.51
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250005003883	0	39	0.0	-42.24	308.10	1.58	-40.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250005003884	0	40	0.0	-43.39	314.66	0.36	-43.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250005003885	0	41	0.0	-41.67	330.59	1.83	-39.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005003886	1	30	0.0	-41.08	271.08	-0.26	-41.34
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003887	0	35	0.0	-45.20	287.02	0.57	-44.63
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003889	1	38	0.0	-50.68	310.76	0.24	-50.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250005003890	1	41	0.0	-49.66	318.72	0.97	-48.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005003892	1	36	0.0	-54.31	295.02	-1.90	-56.21
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003893	0	40	0.0	-44.93	320.62	0.43	-44.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250005003894	0	41	0.0	-59.92	330.24	2.18	-57.74
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250005003896	0	41	0.0	-65.18	328.76	1.04	-64.14
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005003897	0	33	0.0	-39.61	277.18	-2.82	-42.43
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005003898	1	34	0.0	-60.21	289.99	-1.18	-61.39
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003899	0	35	0.0	-42.37	298.03	-2.27	-44.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005003900	0	36	0.0	-58.93	297.82	1.29	-57.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005003901	1	32	0.0	-46.21	276.68	-0.59	-46.80
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003902	1	38	0.0	-52.16	305.39	0.31	-51.85
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003903	0	38	0.0	-61.37	307.78	0.61	-60.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250005003904	0	34	0.0	-45.51	298.83	-2.56	-48.07
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250005003905	0	41	0.0	-63.37	316.46	1.27	-62.10
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250005003906	0	34	0.0	-77.49	302.00	-0.99	-78.48
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250005003908	0	41	0.0	-60.13	330.20	2.19	-57.94
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250005003909	1	41	0.0	-51.71	327.71	0.71	-51.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250005003910	0	37	0.0	-75.10	314.57	-1.79	-76.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250005003912	0	41	0.0	-60.52	316.84	0.73	-59.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250005003913	0	41	0.0	-58.16	327.92	1.18	-56.98
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005003914	0	36	0.0	-74.84	302.79	-1.02	-75.86
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003915	0	34	0.0	-70.58	289.01	-1.06	-71.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250005003916	0	39	0.0	-63.30	315.81	1.28	-62.02
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005003917	0	38	0.0	-61.16	314.37	1.55	-59.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250005003918	0	32	0.0	-48.76	276.80	0.47	-48.29
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003919	1	37	0.0	-46.29	308.99	0.07	-46.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250005003921	0	41	0.0	-58.43	328.39	1.83	-56.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005003922	1	36	0.0	-49.14	298.99	-3.74	-52.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250005003923	0	41	0.0	-40.58	324.37	1.86	-38.72
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005003925	0	34	0.0	-44.62	287.45	-1.61	-46.23
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005003926	0	35	0.0	-69.54	292.54	-0.45	-69.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005003927	0	30	0.0	-66.23	266.22	-0.39	-66.62
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005003929	0	33	0.0	-65.02	280.37	0.58	-64.44
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003930	1	32	0.0	-45.24	282.66	-1.07	-46.31
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250005003932	0	39	0.0	-67.33	308.22	0.44	-66.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005003934	0	35	0.0	-61.98	289.95	0.49	-61.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250005003935	0	32	0.0	-49.14	292.99	-0.21	-49.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005003936	0	36	0.0	-70.25	306.53	0.30	-69.95
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250005003937	0	39	0.0	-62.64	321.79	1.69	-60.95
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250005003938	0	39	0.0	-45.40	307.45	1.38	-44.02
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005003939	0	32	0.0	-54.35	286.32	-1.14	-55.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250005003940	0	39	0.0	-42.85	315.57	1.67	-41.18
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003941	0	38	0.0	-47.89	304.61	1.04	-46.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250005003942	0	41	0.0	-74.14	321.89	1.04	-73.10
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250005003943	0	39	0.0	-40.36	322.38	2.09	-38.27
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003946	0	38	0.0	-45.89	300.24	1.31	-44.58
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003947	0	38	0.0	-62.20	310.80	1.08	-61.12
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005003948	0	32	0.0	-76.91	294.87	-0.99	-77.90
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005003949	0	35	0.0	-43.78	291.90	0.31	-43.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005003950	0	35	0.0	-43.15	296.08	0.11	-43.04
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250005003951	0	35	0.0	-43.42	297.11	0.95	-42.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250005003952	0	41	0.0	-62.29	325.42	1.49	-60.80
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C[NH2+]1	REAL250005003953	0	38	0.0	-48.92	304.78	1.17	-47.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005003954	0	32	0.0	-53.01	285.71	-1.25	-54.26
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)[NH2+]C1	REAL250005003955	0	38	0.0	-42.03	311.38	1.27	-40.76
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003956	0	34	0.0	-53.57	302.19	-1.25	-54.82
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003957	1	37	0.0	-49.03	297.74	-0.41	-49.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250005003958	0	39	0.0	-42.98	318.06	1.69	-41.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250005003959	0	35	0.0	-49.23	294.12	0.35	-48.88
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)[NH2+]C1	REAL250005003960	0	38	0.0	-47.53	303.86	1.08	-46.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005003961	0	35	0.0	-69.75	305.09	-2.18	-71.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005003962	0	36	0.0	-44.71	299.99	1.33	-43.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250005003963	0	41	0.0	-82.95	328.93	0.92	-82.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250005003964	1	41	0.0	-49.43	305.59	0.94	-48.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250005003965	0	39	0.0	-46.00	309.94	1.44	-44.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005003967	0	36	0.0	-68.83	306.35	0.25	-68.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005003968	0	35	0.0	-68.90	300.78	-0.35	-69.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005003969	0	38	0.0	-73.97	318.34	0.47	-73.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005003970	0	35	0.0	-70.17	295.12	-0.33	-70.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005003971	0	35	0.0	-55.70	290.31	-0.52	-56.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250005003973	0	39	0.0	-60.88	323.16	1.18	-59.70
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)[NH2+]1	REAL250005003974	0	38	0.0	-39.88	311.07	1.44	-38.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250005003975	0	39	0.0	-45.43	306.29	1.15	-44.28
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250005003976	0	39	0.0	-69.64	312.35	1.80	-67.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250005003977	0	39	0.0	-62.91	311.95	1.49	-61.42
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003978	0	37	0.0	-66.13	308.25	-0.03	-66.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005003979	0	35	0.0	-64.96	296.38	-0.02	-64.98
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003980	0	34	0.0	-56.02	293.76	0.36	-55.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250005003981	1	39	0.0	-49.05	309.36	0.81	-48.24
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005003982	0	38	0.0	-70.39	310.68	0.14	-70.25
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CC[NH2+]C1	REAL250005003984	0	38	0.0	-67.83	309.73	1.01	-66.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005003985	0	38	0.0	-42.55	312.49	1.03	-41.52
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005003986	0	38	0.0	-43.11	312.50	1.03	-42.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005003987	0	36	0.0	-47.44	299.47	-1.68	-49.12
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005003988	1	33	0.0	-49.12	282.99	-0.51	-49.63
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005003989	0	31	0.0	-68.97	278.31	-1.54	-70.51
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003990	0	40	0.0	-59.71	321.01	0.78	-58.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250005003991	0	41	0.0	-59.88	322.65	1.84	-58.04
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005003992	1	38	0.0	-47.25	310.08	0.52	-46.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250005003993	1	41	0.0	-49.14	326.68	0.87	-48.27
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250005003996	0	39	0.0	-46.52	314.12	1.56	-44.96
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005003997	0	38	0.0	-65.63	309.61	0.05	-65.58
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003998	1	38	0.0	-50.26	323.88	-1.56	-51.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005003999	0	38	0.0	-42.23	311.48	1.04	-41.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005004000	0	36	0.0	-68.78	304.23	-2.06	-70.84
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004001	0	35	0.0	-55.57	306.56	0.91	-54.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005004002	0	38	0.0	-52.80	306.68	1.25	-51.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250005004003	1	40	0.0	-45.62	317.51	0.39	-45.23
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005004004	0	38	0.0	-70.03	310.69	0.14	-69.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250005004006	0	41	0.0	-78.83	320.82	0.59	-78.24
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250005004008	0	34	0.0	-85.35	303.94	-1.12	-86.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005004009	1	31	0.0	-85.84	286.79	-1.95	-87.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005004010	0	35	0.0	-60.12	291.84	-0.52	-60.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250005004011	0	41	0.0	-54.19	325.49	1.09	-53.10
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250005004012	0	39	0.0	-57.27	312.06	1.89	-55.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250005004013	0	39	0.0	-44.67	302.52	0.85	-43.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250005004014	0	39	0.0	-48.13	319.29	1.84	-46.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005004016	0	33	0.0	-68.88	287.60	-0.38	-69.26
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250005004017	1	36	0.0	-57.74	304.86	0.42	-57.32
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004019	0	40	0.0	-45.04	322.06	0.52	-44.52
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250005004020	0	36	0.0	-49.81	297.78	-0.21	-50.02
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005004021	0	32	0.0	-70.40	289.69	-3.01	-73.41
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005004021	1	32	0.0	-87.41	289.59	-3.00	-90.41
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005004022	0	38	0.0	-40.06	308.04	1.51	-38.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250005004023	0	39	0.0	-69.72	313.68	1.35	-68.37
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004025	0	37	0.0	-45.05	302.65	-0.20	-45.25
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004026	0	37	0.0	-43.79	301.26	-0.12	-43.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005004027	0	38	0.0	-40.52	307.00	1.54	-38.98
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005004028	0	36	0.0	-46.82	303.59	0.61	-46.21
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004029	0	40	0.0	-45.49	324.65	0.56	-44.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005004030	0	38	0.0	-67.34	306.71	1.26	-66.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005004032	0	36	0.0	-67.50	300.54	1.04	-66.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250005004033	0	39	0.0	-59.42	320.95	1.36	-58.06
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC[NH2+]C1	REAL250005004034	0	41	0.0	-45.76	314.89	2.37	-43.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250005004035	0	39	0.0	-62.51	317.61	2.30	-60.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005004036	0	36	0.0	-45.98	290.02	-2.05	-48.03
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004037	0	34	0.0	-45.27	285.99	-0.71	-45.98
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004038	0	34	0.0	-43.48	283.58	-0.60	-44.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005004039	0	35	0.0	-56.73	290.47	-0.47	-57.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250005004040	0	41	0.0	-69.43	321.53	1.31	-68.12
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250005004041	1	39	0.0	-49.07	315.12	1.01	-48.06
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005004042	0	34	0.0	-76.15	293.57	-2.69	-78.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250005004045	0	39	0.0	-65.51	311.77	1.49	-64.02
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250005004046	0	35	0.0	-70.35	307.48	-1.15	-71.50
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004049	1	34	0.0	-47.39	288.51	-0.76	-48.15
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005004050	0	38	0.0	-57.79	307.52	0.78	-57.01
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004051	0	34	0.0	-62.34	294.18	-1.04	-63.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250005004052	0	34	0.0	-88.41	306.95	-1.13	-89.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005004053	0	35	0.0	-48.83	290.42	-0.14	-48.97
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005004054	0	36	0.0	-57.86	297.00	-0.13	-57.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005004055	0	36	0.0	-74.27	298.81	0.88	-73.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005004056	0	36	0.0	-69.98	304.60	-2.23	-72.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250005004057	0	39	0.0	-74.97	310.61	0.81	-74.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005004058	0	36	0.0	-70.56	296.22	1.18	-69.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250005004059	0	39	0.0	-57.81	312.11	1.46	-56.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005004060	0	35	0.0	-67.01	293.54	-0.53	-67.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005004061	0	36	0.0	-71.22	305.42	0.38	-70.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250005004062	0	37	0.0	-49.06	301.85	-1.13	-50.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250005004063	1	33	0.0	-71.48	292.94	0.12	-71.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250005004064	0	39	0.0	-69.38	319.36	0.78	-68.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005004065	0	38	0.0	-55.67	305.80	0.91	-54.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005004066	0	38	0.0	-67.16	311.93	0.05	-67.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005004067	0	36	0.0	-52.52	296.33	0.87	-51.65
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250005004068	0	39	0.0	-40.25	298.45	2.04	-38.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005004069	0	36	0.0	-57.27	301.94	0.89	-56.38
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004070	0	41	0.0	-64.00	326.49	1.41	-62.59
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250005004071	0	35	0.0	-78.44	299.02	-0.33	-78.77
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250005004072	0	35	0.0	-71.49	301.83	-0.27	-71.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005004073	0	33	0.0	-77.75	286.36	-0.36	-78.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250005004074	0	39	0.0	-54.38	312.52	0.59	-53.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005004075	0	33	0.0	-60.29	281.59	0.34	-59.95
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004077	1	36	0.0	-41.89	298.50	-0.69	-42.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005004078	0	36	0.0	-42.79	294.08	0.97	-41.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250005004079	1	39	0.0	-49.60	313.72	1.39	-48.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250005004080	0	35	0.0	-83.89	313.91	-1.40	-85.29
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C[NH2+]1	REAL250005004081	0	35	0.0	-59.03	292.52	0.39	-58.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1N(C)C	REAL250005004082	0	41	0.0	-68.03	340.74	-0.35	-68.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1N(C)C	REAL250005004083	1	38	0.0	-47.50	318.51	-1.18	-48.68
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004084	1	41	0.0	-45.93	336.96	-0.37	-46.30
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004086	0	38	0.0	-44.65	319.14	0.17	-44.48
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004088	0	41	0.0	-57.31	340.69	0.72	-56.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1N(C)C	REAL250005004089	0	41	0.0	-44.73	336.10	-0.30	-45.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1N(C)C	REAL250005004090	1	38	0.0	-47.40	318.13	-1.12	-48.52
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004091	0	41	0.0	-43.58	336.02	0.69	-42.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1N(C)C	REAL250005004092	1	38	0.0	-47.44	318.12	-1.12	-48.56
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004093	0	41	0.0	-43.10	341.11	1.04	-42.06
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004094	0	41	0.0	-43.54	336.31	0.70	-42.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1N(C)C	REAL250005004095	0	41	0.0	-63.22	336.63	-0.46	-63.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1N(C)C	REAL250005004096	0	41	0.0	-45.08	336.10	-0.30	-45.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1N(C)C	REAL250005004097	0	41	0.0	-44.72	336.10	-0.30	-45.02
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004098	1	41	0.0	-45.91	336.97	-0.37	-46.28
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004099	0	41	0.0	-43.59	336.01	0.69	-42.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1N(C)C	REAL250005004100	0	39	0.0	-64.75	329.30	-0.40	-65.15
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250005004101	1	36	0.0	-47.02	316.51	-0.11	-47.13
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250005004103	0	36	0.0	-44.19	317.52	1.19	-43.00
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250005004104	1	36	0.0	-47.33	316.89	-0.17	-47.50
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250005004105	1	36	0.0	-47.17	316.89	-0.17	-47.34
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005004106	1	39	0.0	-47.96	320.04	-1.25	-49.21
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005004108	0	39	0.0	-44.73	320.67	0.10	-44.63
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005004109	1	39	0.0	-47.59	320.04	-1.25	-48.84
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005004110	1	39	0.0	-47.99	320.05	-1.25	-49.24
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005004111	0	38	0.0	-54.92	322.41	1.08	-53.84
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250005004112	0	39	0.0	-75.14	325.12	0.04	-75.10
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005004113	0	37	0.0	-55.93	319.40	-0.09	-56.02
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250005004114	0	39	0.0	-67.95	320.40	-0.22	-68.17
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005004115	0	38	0.0	-86.26	327.09	0.41	-85.85
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250005004116	0	37	0.0	-65.25	316.33	0.03	-65.22
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005004117	0	38	0.0	-49.81	321.61	1.56	-48.25
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005004118	0	38	0.0	-48.29	314.80	1.37	-46.92
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005004119	0	37	0.0	-47.76	312.12	0.80	-46.96
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005004120	0	36	0.0	-73.16	311.45	-0.62	-73.78
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004121	1	33	0.0	-51.75	289.12	-1.37	-53.12
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004122	1	39	0.0	-50.98	324.07	0.31	-50.67
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250005004123	0	39	0.0	-78.66	332.94	0.18	-78.48
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004124	1	36	0.0	-51.52	307.79	-0.62	-52.14
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004126	0	33	0.0	-50.59	289.97	-0.07	-50.66
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004128	0	36	0.0	-63.35	311.52	0.47	-62.88
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005004129	0	38	0.0	-50.50	321.96	1.46	-49.04
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004130	0	36	0.0	-49.41	307.10	-0.55	-49.96
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005004131	0	37	0.0	-64.92	312.54	0.66	-64.26
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004132	0	39	0.0	-45.54	328.98	1.28	-44.26
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005004133	0	37	0.0	-46.98	321.64	1.49	-45.49
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005004134	1	33	0.0	-52.07	289.51	-1.43	-53.50
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004135	0	36	0.0	-49.42	306.85	0.44	-48.98
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004136	1	39	0.0	-53.00	323.91	0.32	-52.68
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005004137	0	37	0.0	-48.56	313.29	0.75	-47.81
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005004138	1	33	0.0	-53.20	288.96	-1.37	-54.57
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004139	1	39	0.0	-51.70	323.90	0.31	-51.39
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005004140	0	38	0.0	-78.12	324.61	1.43	-76.69
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004141	0	36	0.0	-47.41	311.82	0.77	-46.64
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005004142	0	37	0.0	-72.61	316.31	-0.20	-72.81
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004143	1	39	0.0	-51.14	329.46	0.14	-51.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004144	0	36	0.0	-47.94	307.02	0.42	-47.52
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250005004145	0	36	0.0	-67.87	307.34	-0.72	-68.59
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250005004146	0	36	0.0	-50.16	306.93	-0.54	-50.70
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250005004147	0	36	0.0	-51.64	306.93	-0.54	-52.18
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005004148	1	37	0.0	-55.99	312.99	-0.08	-56.07
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250005004149	0	37	0.0	-69.22	323.75	-0.93	-70.15
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004150	0	39	0.0	-71.00	329.42	0.12	-70.88
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250005004151	0	39	0.0	-65.92	322.01	-0.23	-66.15
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004152	1	36	0.0	-52.50	307.79	-0.62	-53.12
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250005004154	0	37	0.0	-60.80	314.70	0.32	-60.48
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004155	0	37	0.0	-69.88	322.11	-1.19	-71.07
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004156	0	35	0.0	-49.16	317.56	1.27	-47.89
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004157	0	39	0.0	-46.21	328.70	1.26	-44.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004158	0	39	0.0	-62.87	329.08	1.15	-61.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004159	0	39	0.0	-47.87	325.82	1.14	-46.73
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005004160	0	37	0.0	-73.57	315.52	-0.22	-73.79
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250005004161	0	39	0.0	-69.28	323.63	-0.10	-69.38
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005004162	1	37	0.0	-54.04	315.51	0.10	-53.94
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250005004163	0	39	0.0	-75.05	328.62	-0.10	-75.15
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004164	0	36	0.0	-49.64	306.85	0.43	-49.21
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)CC1	REAL250005004165	0	37	0.0	-54.51	317.45	1.36	-53.15
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005004166	0	35	0.0	-72.40	307.00	0.50	-71.90
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250005004167	0	38	0.0	-71.29	322.18	1.44	-69.85
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004168	1	37	0.0	-50.84	321.20	-0.09	-50.93
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004171	0	39	0.0	-60.90	333.20	1.32	-59.58
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005004172	1	38	0.0	-54.08	323.62	0.40	-53.68
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005004173	0	36	0.0	-75.16	317.75	-0.57	-75.73
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250005004175	0	38	0.0	-74.61	328.42	0.51	-74.10
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004180	0	39	0.0	-49.19	325.38	0.26	-48.93
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004181	0	39	0.0	-49.15	325.39	0.26	-48.89
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004183	1	39	0.0	-53.04	329.29	0.15	-52.89
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005004184	0	34	0.0	-70.60	300.13	-0.65	-71.25
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250005004185	0	38	0.0	-84.25	327.14	0.54	-83.71
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005004186	0	38	0.0	-66.44	322.38	1.23	-65.21
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004187	0	35	0.0	-68.60	304.07	-0.24	-68.84
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC1	REAL250005004188	0	33	0.0	-49.17	298.52	-0.37	-49.54
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004189	0	35	0.0	-61.82	298.78	-0.46	-62.28
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004190	0	33	0.0	-57.31	295.28	-0.27	-57.58
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CCC[NH2+]1	REAL250005004191	0	33	0.0	-42.79	291.76	0.58	-42.21
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004192	0	32	0.0	-66.82	290.40	-0.85	-67.67
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004193	1	29	0.0	-47.41	268.46	-1.67	-49.08
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004194	1	35	0.0	-45.76	303.02	0.09	-45.67
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004195	0	35	0.0	-72.13	311.89	-0.06	-72.19
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004196	1	32	0.0	-45.59	286.91	-0.86	-46.45
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004198	0	29	0.0	-44.43	269.08	-0.32	-44.75
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004200	0	32	0.0	-56.57	290.64	0.23	-56.34
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004201	0	32	0.0	-43.61	286.05	-0.82	-44.43
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC[NH2+]C1	REAL250005004202	0	33	0.0	-55.57	291.14	0.36	-55.21
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004203	0	35	0.0	-41.01	307.93	1.04	-39.97
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004204	0	33	0.0	-40.99	300.75	1.24	-39.75
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004205	1	29	0.0	-47.09	268.06	-1.60	-48.69
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004206	0	32	0.0	-43.18	285.97	0.21	-42.97
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004207	1	35	0.0	-45.76	303.03	0.09	-45.67
O=C([N-]S(=O)(=O)CCCC(F)(F)F)[C@@H]1CCC[NH2+]1	REAL250005004208	0	33	0.0	-42.94	291.07	0.57	-42.37
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004209	1	29	0.0	-47.05	268.07	-1.60	-48.65
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004210	1	35	0.0	-46.26	301.71	-0.26	-46.52
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004211	0	32	0.0	-43.02	290.77	0.53	-42.49
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C1	REAL250005004212	0	33	0.0	-66.72	295.21	-0.44	-67.16
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004213	1	35	0.0	-46.05	308.41	-0.09	-46.14
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004214	0	32	0.0	-43.16	285.96	0.21	-42.95
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004215	0	32	0.0	-62.09	286.29	-0.96	-63.05
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004216	0	32	0.0	-43.59	286.05	-0.82	-44.41
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004217	0	32	0.0	-43.59	286.05	-0.82	-44.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CCC1	REAL250005004218	1	33	0.0	-53.59	292.63	-0.32	-53.91
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004219	0	33	0.0	-63.14	302.70	-1.29	-64.43
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004220	0	35	0.0	-66.05	308.37	-0.12	-66.17
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004221	0	35	0.0	-40.97	301.34	-0.24	-41.21
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004222	1	32	0.0	-45.61	286.91	-0.86	-46.47
CC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C[NH2+]C1	REAL250005004224	0	33	0.0	-55.81	293.65	0.08	-55.73
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004225	0	33	0.0	-65.23	301.22	-1.57	-66.80
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004226	0	31	0.0	-45.14	296.52	1.02	-44.12
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004227	0	35	0.0	-41.63	307.65	1.04	-40.59
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004228	0	35	0.0	-57.20	308.03	0.92	-56.28
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004229	0	35	0.0	-41.98	303.21	0.95	-41.03
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C1	REAL250005004230	0	33	0.0	-66.68	295.27	-0.44	-67.12
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004231	0	35	0.0	-62.98	302.58	-0.33	-63.31
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C1CC1	REAL250005004232	1	33	0.0	-45.89	297.60	0.03	-45.86
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004233	0	35	0.0	-68.34	307.56	-0.33	-68.67
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004234	0	32	0.0	-43.16	285.97	0.20	-42.96
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC1	REAL250005004235	0	33	0.0	-51.55	298.88	0.69	-50.86
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=CC[NH2+]C1	REAL250005004236	0	31	0.0	-67.85	286.10	0.29	-67.56
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004237	1	33	0.0	-43.49	301.22	-0.34	-43.83
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004240	0	35	0.0	-54.22	312.32	1.08	-53.14
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004241	0	32	0.0	-67.59	296.86	-0.81	-68.40
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004247	0	35	0.0	-42.72	304.50	-0.02	-42.74
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004248	0	35	0.0	-42.72	304.50	-0.02	-42.74
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004250	1	35	0.0	-46.06	308.41	-0.09	-46.15
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004251	0	30	0.0	-63.99	279.24	-0.89	-64.88
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CCCC1	REAL250005004252	0	41	0.0	-44.01	328.43	2.21	-41.80
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CCCC1	REAL250005004253	0	39	0.0	-56.74	319.35	1.67	-55.07
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004254	1	41	0.0	-51.53	339.00	1.29	-50.24
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004255	0	41	0.0	-62.55	324.91	1.76	-60.79
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004256	0	40	0.0	-73.11	321.85	0.59	-72.52
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CCCC1	REAL250005004257	0	38	0.0	-54.11	315.51	0.46	-53.65
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004258	0	40	0.0	-45.55	320.25	0.51	-45.04
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CCCC1	REAL250005004259	0	39	0.0	-86.11	323.30	1.02	-85.09
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004260	0	41	0.0	-50.88	330.12	1.45	-49.43
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C1	REAL250005004261	0	41	0.0	-65.71	333.35	2.16	-63.55
N#CC1(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CCCC1	REAL250005004262	0	41	0.0	-64.48	334.11	1.24	-63.24
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CCCC1	REAL250005004263	0	41	0.0	-75.61	333.53	1.17	-74.44
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CCCC1	REAL250005004264	0	41	0.0	-43.39	324.82	1.21	-42.18
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CCCC1	REAL250005004265	0	38	0.0	-61.31	312.38	0.56	-60.75
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CCCC1	REAL250005004266	0	39	0.0	-49.15	314.94	1.77	-47.38
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CCCC1	REAL250005004267	0	39	0.0	-48.04	312.68	1.80	-46.24
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CCCC1	REAL250005004268	0	38	0.0	-47.44	308.82	1.38	-46.06
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CCCC1	REAL250005004269	0	41	0.0	-71.80	327.08	1.96	-69.84
N#CC1(CS(=O)(=O)[N-]C(=O)CCC[NH3+])CCCC1	REAL250005004270	0	37	0.0	-71.38	308.19	-0.03	-71.41
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CCCC1	REAL250005004271	0	41	0.0	-66.99	326.95	1.96	-65.03
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004272	1	34	0.0	-51.04	285.86	-0.78	-51.82
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004273	1	40	0.0	-51.09	319.47	0.57	-50.52
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])CCCC1	REAL250005004274	0	40	0.0	-76.96	329.69	0.76	-76.20
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004275	1	37	0.0	-50.23	304.71	-0.03	-50.26
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004277	0	34	0.0	-48.48	286.86	0.50	-47.98
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CCCC1	REAL250005004278	1	41	0.0	-59.34	327.10	1.09	-58.25
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004280	0	37	0.0	-61.11	308.44	1.05	-60.06
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CCCC1	REAL250005004281	0	39	0.0	-48.54	318.85	2.03	-46.51
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)C1CC1	REAL250005004282	1	41	0.0	-57.98	329.28	1.53	-56.45
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004283	0	37	0.0	-48.28	303.82	0.00	-48.28
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CCCC1	REAL250005004284	0	38	0.0	-62.22	308.73	1.23	-60.99
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CCCC1	REAL250005004285	0	41	0.0	-47.16	340.24	2.90	-44.26
N#CC1(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CCCC1	REAL250005004286	0	41	0.0	-57.44	339.40	2.62	-54.82
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004287	0	40	0.0	-45.35	325.71	1.85	-43.50
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CCCC1	REAL250005004288	0	38	0.0	-44.89	317.85	2.06	-42.83
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004289	1	34	0.0	-50.96	285.18	-0.76	-51.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CCCC1	REAL250005004290	0	41	0.0	-45.57	327.11	2.24	-43.33
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004291	0	37	0.0	-47.01	303.04	1.04	-45.97
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004292	1	40	0.0	-50.27	320.14	0.91	-49.36
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CCCC1	REAL250005004293	0	38	0.0	-47.70	309.36	1.34	-46.36
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CCCC1	REAL250005004294	0	41	0.0	-45.14	327.11	2.25	-42.89
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004295	1	34	0.0	-51.28	285.87	-0.77	-52.05
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004296	1	40	0.0	-49.63	318.80	0.57	-49.06
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CCCC1	REAL250005004297	0	39	0.0	-76.50	321.04	2.02	-74.48
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CCCC1	REAL250005004298	0	41	0.0	-44.66	328.23	2.21	-42.45
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004299	0	37	0.0	-47.21	308.53	1.35	-45.86
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CCCC1	REAL250005004300	0	38	0.0	-71.83	312.31	0.39	-71.44
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004301	1	40	0.0	-50.71	326.18	0.73	-49.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004302	0	37	0.0	-47.31	303.76	1.02	-46.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004303	0	37	0.0	-66.45	304.08	-0.14	-66.59
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC[NH2+]C1	REAL250005004304	0	41	0.0	-61.39	327.63	1.70	-59.69
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004305	0	37	0.0	-46.59	303.14	0.00	-46.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004306	0	37	0.0	-48.03	303.16	0.00	-48.03
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CCCC1	REAL250005004307	1	38	0.0	-58.62	309.20	0.49	-58.13
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CCC[NH2+]1	REAL250005004308	0	41	0.0	-53.12	328.21	1.97	-51.15
N#CC1(CS(=O)(=O)[N-]C(=O)COCC[NH3+])CCCC1	REAL250005004309	0	38	0.0	-67.31	320.49	-0.47	-67.78
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004310	0	40	0.0	-71.27	326.15	0.70	-70.57
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004311	0	40	0.0	-44.73	319.04	0.56	-44.17
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004312	1	37	0.0	-49.95	303.99	-0.03	-49.98
N#CC1(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CCCC1	REAL250005004313	0	41	0.0	-46.10	328.90	1.75	-44.35
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C[NH2+]C1	REAL250005004315	0	38	0.0	-53.55	311.46	0.88	-52.67
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004316	0	38	0.0	-70.23	318.43	-0.72	-70.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CCC1	REAL250005004318	0	41	0.0	-56.17	325.68	2.21	-53.96
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004319	0	40	0.0	-45.79	325.43	1.86	-43.93
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004320	0	41	0.0	-43.57	334.73	2.59	-40.98
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CCCC1	REAL250005004321	0	41	0.0	-70.39	329.60	1.99	-68.40
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CCCC1	REAL250005004322	0	41	0.0	-50.26	328.66	1.12	-49.14
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CCCC1	REAL250005004323	1	41	0.0	-49.07	335.44	1.52	-47.55
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CCCC1	REAL250005004324	1	41	0.0	-49.86	331.91	1.30	-48.56
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004325	0	40	0.0	-61.69	325.82	1.74	-59.95
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004326	0	40	0.0	-46.30	321.01	1.77	-44.53
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CCCC1	REAL250005004327	0	38	0.0	-70.42	312.36	0.39	-70.03
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004328	0	40	0.0	-67.64	320.36	0.49	-67.15
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004329	0	41	0.0	-49.74	324.67	2.04	-47.70
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CCCC1	REAL250005004330	1	38	0.0	-50.41	314.69	0.86	-49.55
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004331	0	40	0.0	-72.83	325.35	0.49	-72.34
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004332	0	37	0.0	-47.35	303.78	1.02	-46.33
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1	REAL250005004333	0	38	0.0	-56.59	313.80	1.96	-54.63
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CCCC1	REAL250005004335	0	41	0.0	-71.48	328.67	0.99	-70.49
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CCCC1	REAL250005004336	0	36	0.0	-72.54	303.21	1.10	-71.44
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CCCC1	REAL250005004337	0	39	0.0	-72.37	318.39	2.01	-70.36
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004338	1	38	0.0	-49.24	317.93	0.50	-48.74
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CCCC1	REAL250005004341	0	41	0.0	-63.03	327.16	1.93	-61.10
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CCCC1	REAL250005004342	0	41	0.0	-46.12	328.90	1.76	-44.36
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CCCC1	REAL250005004343	0	41	0.0	-44.90	333.08	1.55	-43.35
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004344	0	41	0.0	-73.54	337.13	1.18	-72.36
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CCCC1	REAL250005004345	0	41	0.0	-75.92	333.13	1.10	-74.82
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CCCC1	REAL250005004346	0	41	0.0	-62.90	327.77	0.98	-61.92
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CCCC1	REAL250005004347	0	41	0.0	-69.61	334.39	1.42	-68.19
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004348	0	40	0.0	-58.72	330.10	1.90	-56.82
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CCCC1	REAL250005004349	1	39	0.0	-56.99	319.95	0.98	-56.01
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CCCC1	REAL250005004350	0	37	0.0	-73.24	314.66	0.01	-73.23
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004351	0	41	0.0	-58.18	342.90	2.46	-55.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CCCC1	REAL250005004353	0	41	0.0	-68.34	328.59	0.94	-67.40
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CCCC1	REAL250005004354	0	39	0.0	-72.16	324.64	1.11	-71.05
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004359	0	40	0.0	-45.71	321.58	0.81	-44.90
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004360	0	40	0.0	-47.23	321.59	0.81	-46.42
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CCCC1	REAL250005004361	0	41	0.0	-58.40	329.19	0.95	-57.45
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004363	1	40	0.0	-50.45	325.51	0.74	-49.71
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004364	0	41	0.0	-53.40	329.31	1.43	-51.97
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CCCC1	REAL250005004365	0	35	0.0	-68.97	297.02	-0.07	-69.04
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC([NH3+])C1	REAL250005004366	0	41	0.0	-70.36	332.25	0.91	-69.45
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CCCC1	REAL250005004367	0	39	0.0	-82.06	324.03	1.13	-80.93
N#CC1(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CCCC1	REAL250005004368	0	39	0.0	-63.04	318.59	1.82	-61.22
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C[NH2+]1	REAL250005004369	0	41	0.0	-64.78	329.53	1.89	-62.89
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004370	1	39	0.0	-40.42	315.39	0.23	-40.19
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004371	1	39	0.0	-40.26	315.11	0.22	-40.04
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004372	0	39	0.0	-38.27	315.55	0.56	-37.71
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005004373	0	37	0.0	-36.42	301.08	1.15	-35.27
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004374	0	39	0.0	-38.25	315.55	0.57	-37.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250005004375	0	41	0.0	-67.55	321.54	1.26	-66.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005004376	0	40	0.0	-34.06	317.48	1.94	-32.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005004377	0	38	0.0	-66.34	311.87	0.67	-65.67
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCCC1	REAL250005004378	0	40	0.0	-43.49	314.47	1.80	-41.69
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005004379	0	38	0.0	-43.20	305.65	1.45	-41.75
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005004381	0	35	0.0	-43.80	291.13	0.67	-43.13
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005004382	0	38	0.0	-42.16	306.13	1.26	-40.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250005004383	0	41	0.0	-60.14	323.06	2.20	-57.94
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004384	1	37	0.0	-41.71	310.78	0.29	-41.42
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004385	0	42	0.0	-38.33	337.05	1.34	-36.99
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004386	0	42	0.0	-38.33	337.05	1.35	-36.98
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005004387	0	40	0.0	-54.37	323.88	1.96	-52.41
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004388	0	37	0.0	-51.03	296.77	0.74	-50.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005004389	0	38	0.0	-66.68	305.75	1.81	-64.87
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004390	0	36	0.0	-62.32	293.63	-0.41	-62.73
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004391	0	42	0.0	-45.64	323.81	0.36	-45.28
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005004392	0	40	0.0	-54.44	317.74	1.10	-53.34
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005004393	0	34	0.0	-44.12	288.08	-0.54	-44.66
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004394	0	36	0.0	-37.76	292.01	-0.47	-38.23
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005004395	0	35	0.0	-72.84	295.76	0.02	-72.82
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005004396	0	37	0.0	-40.88	302.61	0.44	-40.44
CC(C)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)[NH3+]	REAL250005004397	0	42	0.0	-42.24	315.60	1.05	-41.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005004398	1	37	0.0	-47.61	318.81	0.25	-47.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005004399	0	40	0.0	-61.97	316.44	0.57	-61.40
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250005004400	0	41	0.0	-46.49	326.46	2.22	-44.27
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC[NH2+]1	REAL250005004401	0	40	0.0	-40.92	315.13	2.26	-38.66
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004402	0	37	0.0	-54.40	305.80	1.14	-53.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005004403	0	34	0.0	-71.54	300.70	-0.64	-72.18
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004405	0	37	0.0	-63.71	306.13	-1.09	-64.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005004406	0	37	0.0	-54.09	306.73	0.17	-53.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005004407	0	38	0.0	-76.73	316.86	0.73	-76.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250005004408	1	41	0.0	-44.32	328.84	1.41	-42.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250005004409	0	39	0.0	-75.39	328.31	2.39	-73.00
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004410	0	40	0.0	-51.21	320.75	1.64	-49.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005004411	0	37	0.0	-65.10	305.99	0.16	-64.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250005004412	0	37	0.0	-57.87	304.66	0.98	-56.89
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005004413	0	38	0.0	-46.93	308.38	-1.83	-48.76
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005004415	0	37	0.0	-36.15	296.62	0.18	-35.97
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005004416	0	40	0.0	-62.46	320.15	0.62	-61.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005004417	0	40	0.0	-41.91	309.27	0.60	-41.31
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005004418	0	40	0.0	-52.46	313.62	0.40	-52.06
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005004419	0	40	0.0	-63.30	321.01	0.68	-62.62
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC[NH2+]1	REAL250005004420	0	40	0.0	-57.51	320.53	1.67	-55.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005004421	0	34	0.0	-52.43	284.85	-0.45	-52.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250005004422	0	39	0.0	-32.73	308.71	2.03	-30.70
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250005004423	0	41	0.0	-33.61	332.62	2.54	-31.07
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250005004424	0	41	0.0	-38.23	324.01	1.80	-36.43
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005004425	0	38	0.0	-58.94	307.40	-0.44	-59.38
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005004426	0	35	0.0	-39.62	286.60	0.78	-38.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250005004427	0	41	0.0	-65.97	334.37	2.32	-63.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005004428	0	35	0.0	-43.25	287.71	-0.69	-43.94
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)OC(C[NH3+])=C1	REAL250005004430	0	37	0.0	-73.93	318.28	-0.00	-73.93
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004431	0	37	0.0	-42.97	312.54	-0.55	-43.52
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005004432	0	40	0.0	-48.47	333.55	2.46	-46.01
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250005004433	0	41	0.0	-53.39	331.55	2.23	-51.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005004434	1	33	0.0	-52.49	291.30	-4.20	-56.69
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250005004435	0	34	0.0	-54.52	296.32	-0.34	-54.86
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250005004436	0	41	0.0	-51.99	321.25	1.91	-50.08
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004437	0	41	0.0	-56.05	336.96	2.21	-53.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005004438	0	35	0.0	-38.74	285.54	0.92	-37.82
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004439	0	40	0.0	-48.87	321.03	1.51	-47.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005004440	0	38	0.0	-32.42	296.64	2.20	-30.22
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005004441	0	38	0.0	-53.27	299.57	1.08	-52.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005004442	0	38	0.0	-42.57	306.40	1.77	-40.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005004443	0	34	0.0	-37.54	280.61	0.39	-37.15
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005004444	0	37	0.0	-59.80	299.54	0.98	-58.82
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250005004447	0	37	0.0	-79.91	317.46	1.26	-78.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005004448	0	37	0.0	-55.26	299.40	0.93	-54.33
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004449	1	36	0.0	-40.50	292.59	-0.09	-40.59
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004450	1	39	0.0	-41.78	314.15	0.48	-41.30
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005004451	0	36	0.0	-65.81	301.45	-0.24	-66.05
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004454	0	42	0.0	-37.99	332.20	2.27	-35.72
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005004456	0	42	0.0	-69.85	344.44	1.33	-68.52
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005004458	1	37	0.0	-46.90	300.35	0.03	-46.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250005004459	0	37	0.0	-70.83	317.46	1.26	-69.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005004460	0	39	0.0	-67.69	322.94	0.54	-67.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005006461	0	45	0.0	-54.06	328.11	2.31	-51.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005006462	1	42	0.0	-44.48	319.31	1.20	-43.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005006463	0	41	0.0	-55.61	312.53	1.62	-53.99
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006465	0	41	0.0	-40.56	309.32	1.60	-38.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005006466	0	39	0.0	-65.48	299.76	0.26	-65.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005006467	0	45	0.0	-47.80	327.23	2.63	-45.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005006468	0	41	0.0	-61.73	307.07	0.37	-61.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250005006470	0	42	0.0	-42.74	323.90	2.19	-40.55
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005006471	0	45	0.0	-68.27	325.28	2.59	-65.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250005006472	0	45	0.0	-40.03	335.78	2.65	-37.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005006473	0	45	0.0	-54.33	325.49	2.39	-51.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250005006474	0	41	0.0	-68.35	327.74	0.31	-68.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250005006475	0	44	0.0	-66.04	338.12	2.51	-63.53
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250005006478	1	47	0.0	-44.11	351.96	1.90	-42.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005006479	0	45	0.0	-55.44	331.18	1.35	-54.09
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250005006480	0	47	0.0	-39.33	339.06	1.67	-37.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005006481	1	37	0.0	-38.88	297.55	1.13	-37.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005006482	0	42	0.0	-42.82	311.40	1.90	-40.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250005006484	1	45	0.0	-51.18	335.16	1.58	-49.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005006485	1	43	0.0	-44.37	326.12	-0.74	-45.11
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006486	0	47	0.0	-40.69	343.66	1.83	-38.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005006488	0	40	0.0	-38.80	302.64	-1.55	-40.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005006489	1	41	0.0	-42.71	302.60	0.46	-42.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250005006490	0	42	0.0	-39.84	323.44	-1.00	-40.84
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005006491	0	43	0.0	-58.55	323.23	2.60	-55.95
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005006492	1	39	0.0	-43.76	302.10	0.73	-43.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250005006493	1	45	0.0	-51.88	329.47	1.52	-50.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250005006494	0	45	0.0	-58.92	330.95	2.02	-56.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250005006495	0	41	0.0	-75.84	327.42	0.34	-75.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250005006496	1	43	0.0	-54.78	330.54	-0.64	-55.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005006497	0	43	0.0	-75.13	327.18	0.22	-74.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005006498	0	41	0.0	-67.22	312.06	0.37	-66.85
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005006499	0	45	0.0	-59.00	338.92	2.77	-56.23
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005006500	0	38	0.0	-40.99	290.46	0.91	-40.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005006501	0	39	0.0	-48.60	303.37	1.40	-47.20
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006502	1	44	0.0	-43.85	334.40	1.39	-42.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005006504	1	43	0.0	-49.90	324.42	-2.45	-52.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005006506	0	41	0.0	-45.59	312.88	-0.31	-45.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005006507	0	42	0.0	-66.67	316.13	0.85	-65.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005006508	0	37	0.0	-65.70	290.59	1.00	-64.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005006509	0	40	0.0	-65.12	305.79	1.89	-63.23
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006510	1	39	0.0	-41.25	305.72	0.37	-40.88
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005006513	0	42	0.0	-60.51	314.34	1.84	-58.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005006514	0	43	0.0	-68.95	331.94	1.48	-67.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005006515	0	39	0.0	-51.63	311.73	0.13	-51.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250005006516	0	45	0.0	-60.84	335.20	2.44	-58.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250005006517	1	43	0.0	-47.96	330.14	-0.69	-48.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250005006518	0	45	0.0	-41.95	324.64	2.59	-39.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250005006519	0	45	0.0	-60.83	335.19	2.45	-58.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005006520	0	39	0.0	-74.25	317.92	0.44	-73.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005006521	0	42	0.0	-39.78	316.29	1.64	-38.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005006522	0	42	0.0	-39.87	316.79	1.62	-38.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250005006523	0	42	0.0	-39.46	321.94	2.16	-37.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250005006524	0	45	0.0	-41.79	329.28	2.66	-39.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005006525	0	39	0.0	-48.97	310.11	0.08	-48.89
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250005006526	0	45	0.0	-38.95	335.77	2.63	-36.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005006527	1	44	0.0	-47.53	320.79	0.98	-46.55
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250005006528	0	42	0.0	-52.38	320.26	1.92	-50.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250005006529	0	45	0.0	-44.08	328.25	2.41	-41.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005006530	0	42	0.0	-67.07	328.14	-0.76	-67.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005006531	0	43	0.0	-42.43	324.36	2.69	-39.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005006533	0	43	0.0	-68.05	331.76	1.45	-66.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005006534	0	42	0.0	-66.50	323.82	1.07	-65.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005006535	0	45	0.0	-72.47	342.67	1.83	-70.64
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005006536	0	42	0.0	-69.30	320.53	0.97	-68.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005006537	0	42	0.0	-52.64	315.71	0.79	-51.85
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250005006538	1	41	0.0	-37.90	324.55	-0.01	-37.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250005006539	0	45	0.0	-36.89	335.46	2.82	-34.07
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006540	0	44	0.0	-63.15	331.31	1.39	-61.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005006541	0	42	0.0	-63.45	321.79	1.30	-62.15
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006542	0	41	0.0	-52.46	316.81	1.78	-50.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005006543	0	45	0.0	-67.70	335.09	1.50	-66.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250005006545	0	45	0.0	-65.09	334.92	2.31	-62.78
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005006546	0	45	0.0	-40.19	336.87	2.37	-37.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005006547	0	45	0.0	-40.00	336.87	2.37	-37.63
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005006548	0	43	0.0	-48.78	324.62	-0.37	-49.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005006549	1	40	0.0	-49.43	307.35	0.85	-48.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005006550	0	38	0.0	-66.11	301.35	-0.11	-66.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250005006551	0	47	0.0	-68.32	343.21	1.99	-66.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005006552	1	45	0.0	-45.04	334.38	1.91	-43.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005006554	0	45	0.0	-66.04	335.37	1.37	-64.67
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006555	1	45	0.0	-46.08	346.93	-0.13	-46.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005006556	0	45	0.0	-40.92	336.75	2.31	-38.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005006557	0	43	0.0	-66.47	328.73	-0.71	-67.18
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006558	0	42	0.0	-51.92	329.61	2.34	-49.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005006559	0	45	0.0	-65.67	332.13	2.53	-63.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250005006560	1	47	0.0	-41.29	341.19	1.82	-39.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005006561	0	45	0.0	-67.66	335.08	1.50	-66.16
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250005006563	0	41	0.0	-82.66	328.33	0.25	-82.41
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005006565	1	38	0.0	-82.78	309.83	-0.52	-83.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005006566	0	42	0.0	-57.96	315.48	0.78	-57.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005006568	0	40	0.0	-67.39	312.00	0.99	-66.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250005006571	0	47	0.0	-42.37	347.48	1.80	-40.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250005006572	0	43	0.0	-47.42	320.82	1.05	-46.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005006573	0	39	0.0	-68.86	314.08	-1.62	-70.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005006573	1	39	0.0	-85.31	313.98	-1.63	-86.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005006574	0	45	0.0	-37.12	332.43	2.83	-34.29
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005006576	0	44	0.0	-40.71	325.65	1.19	-39.52
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005006577	0	44	0.0	-39.46	323.14	1.29	-38.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005006578	0	45	0.0	-37.13	332.42	2.83	-34.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005006579	0	43	0.0	-47.12	328.02	2.06	-45.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250005006580	0	47	0.0	-42.40	347.52	1.82	-40.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005006581	0	45	0.0	-49.72	332.08	2.53	-47.19
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005006583	0	43	0.0	-66.06	325.30	2.36	-63.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005006584	0	43	0.0	-43.33	315.43	-0.81	-44.14
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006585	0	41	0.0	-40.82	308.99	0.69	-40.13
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006586	0	41	0.0	-40.86	308.99	0.69	-40.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005006587	0	42	0.0	-50.16	316.65	0.81	-49.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005006588	0	41	0.0	-73.78	318.12	-1.34	-75.12
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006592	1	41	0.0	-43.90	312.90	0.60	-43.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005006593	0	45	0.0	-53.85	330.51	2.16	-51.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005006594	0	41	0.0	-67.33	312.99	0.46	-66.87
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005006595	0	42	0.0	-47.55	316.71	1.30	-46.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005006596	0	43	0.0	-57.09	322.41	1.15	-55.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005006597	0	43	0.0	-70.96	321.67	2.23	-68.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005006598	0	43	0.0	-68.74	327.82	-0.76	-69.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005006599	0	43	0.0	-68.99	320.61	2.56	-66.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005006600	0	42	0.0	-67.00	318.31	0.78	-66.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005006601	0	43	0.0	-69.36	330.84	1.70	-67.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005006602	0	45	0.0	-53.55	331.71	2.19	-51.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005006603	0	45	0.0	-65.63	336.51	1.41	-64.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005006604	0	43	0.0	-53.72	321.73	2.18	-51.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005006605	0	43	0.0	-55.08	326.33	2.25	-52.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250005006606	0	42	0.0	-77.61	325.26	1.02	-76.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250005006607	0	42	0.0	-69.05	326.22	1.07	-67.98
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005006608	0	40	0.0	-75.92	310.76	1.02	-74.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005006609	0	40	0.0	-57.59	305.97	1.69	-55.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250005006611	1	43	0.0	-38.71	322.90	0.68	-38.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005006612	0	43	0.0	-40.45	318.31	2.34	-38.11
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005006613	0	42	0.0	-57.38	316.95	1.78	-55.60
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006614	1	33	0.0	-46.63	301.04	0.63	-46.00
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006616	0	33	0.0	-43.98	302.05	1.91	-42.07
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006617	1	33	0.0	-46.65	301.04	0.63	-46.02
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006618	1	33	0.0	-46.58	301.02	0.63	-45.95
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006619	0	36	0.0	-68.29	316.24	1.04	-67.25
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006620	1	33	0.0	-47.63	293.92	0.30	-47.33
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006621	1	36	0.0	-46.16	312.75	1.03	-45.13
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006623	0	33	0.0	-44.97	294.93	1.57	-43.40
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006625	0	36	0.0	-57.57	316.48	2.12	-55.45
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006626	0	36	0.0	-44.55	311.90	1.07	-43.48
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006627	1	33	0.0	-47.68	293.92	0.30	-47.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006628	0	36	0.0	-43.81	311.81	2.09	-41.72
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006629	1	33	0.0	-47.71	294.30	0.22	-47.49
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006630	0	36	0.0	-43.48	316.61	2.42	-41.06
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006631	0	36	0.0	-43.83	311.81	2.10	-41.73
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006632	0	36	0.0	-63.29	312.14	0.93	-62.36
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006633	0	36	0.0	-44.52	311.90	1.07	-43.45
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006634	0	36	0.0	-45.30	311.90	1.07	-44.23
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006635	1	36	0.0	-46.59	312.75	1.03	-45.56
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006636	0	35	0.0	-45.42	322.36	2.92	-42.50
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006637	0	36	0.0	-43.99	311.81	2.09	-41.90
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1F)C1=CC[NH2+]C1	REAL250005006638	0	35	0.0	-68.04	311.95	2.19	-65.85
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006642	0	34	0.0	-65.03	305.09	1.00	-64.03
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006643	1	42	0.0	-43.30	331.33	1.42	-41.88
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006644	1	42	0.0	-43.54	331.33	1.42	-42.12
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006645	0	42	0.0	-41.38	331.76	1.77	-39.61
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1)C1CC1	REAL250005006646	0	40	0.0	-39.94	317.28	2.36	-37.58
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006647	0	42	0.0	-41.08	331.76	1.77	-39.31
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1)C1CC1	REAL250005006648	0	43	0.0	-37.43	333.71	3.15	-34.28
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21)C1CC1	REAL250005006649	0	41	0.0	-72.03	328.34	1.89	-70.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCCC1	REAL250005006650	0	43	0.0	-48.30	330.85	3.00	-45.30
CC(CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2)C1CC1	REAL250005006651	0	41	0.0	-47.47	321.02	2.79	-44.68
CC(CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2)C1CC1	REAL250005006653	0	38	0.0	-48.56	307.45	1.89	-46.67
CC(CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2)C1CC1	REAL250005006654	0	41	0.0	-46.63	322.49	2.45	-44.18
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006655	1	40	0.0	-44.68	326.99	1.49	-43.19
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006656	0	45	0.0	-41.35	353.27	2.55	-38.80
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006657	0	45	0.0	-41.12	353.26	2.55	-38.57
CC(CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1)C1CC1	REAL250005006658	0	43	0.0	-59.34	340.08	3.16	-56.18
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C)C1CC1	REAL250005006659	0	40	0.0	-55.44	317.94	2.03	-53.41
CC(CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1)C1CC1	REAL250005006660	0	41	0.0	-72.84	321.98	3.01	-69.83
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006661	0	39	0.0	-67.42	309.84	0.79	-66.63
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006662	0	45	0.0	-66.02	340.21	1.62	-64.40
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C)C1CC1	REAL250005006663	0	43	0.0	-57.91	333.07	2.30	-55.61
CC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1)C1CC1	REAL250005006664	0	37	0.0	-47.85	304.29	0.66	-47.19
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006665	0	39	0.0	-60.78	305.11	0.54	-60.24
CC(CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1)C1CC1	REAL250005006666	0	38	0.0	-79.31	311.97	1.22	-78.09
CC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C)C1CC1	REAL250005006667	0	40	0.0	-41.95	317.57	1.78	-40.17
CC(C)C(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(C)[NH3+]	REAL250005006668	0	45	0.0	-52.00	340.41	2.34	-49.66
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C1CC1	REAL250005006669	1	40	0.0	-50.35	335.03	1.45	-48.90
CC(CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C)C1CC1	REAL250005006670	0	43	0.0	-72.54	331.37	1.81	-70.73
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC[NH2+]1	REAL250005006671	0	43	0.0	-46.78	331.81	3.48	-43.30
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250005006672	0	40	0.0	-59.27	322.03	2.36	-56.91
CC(CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1)C1CC1	REAL250005006673	0	37	0.0	-77.24	316.91	0.57	-76.67
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006675	0	40	0.0	-68.55	322.38	0.14	-68.41
CC(CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1)C1CC1	REAL250005006676	0	40	0.0	-60.22	322.78	1.44	-58.78
CC(CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2)C1CC1	REAL250005006677	0	41	0.0	-83.38	333.09	1.94	-81.44
CC(CS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1)C1CC1	REAL250005006678	0	42	0.0	-81.77	344.52	3.58	-78.19
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006679	0	43	0.0	-56.03	337.14	2.85	-53.18
CC(CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1)C1CC1	REAL250005006680	0	40	0.0	-70.58	322.20	1.37	-69.21
CC(CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1)C1CC1	REAL250005006681	0	40	0.0	-52.35	321.05	2.14	-50.21
CC(CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+])C1CC1	REAL250005006682	0	41	0.0	-50.45	324.77	-0.62	-51.07
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+])C1CC1	REAL250005006684	0	40	0.0	-38.58	312.78	1.40	-37.18
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1)C1CC1	REAL250005006685	0	43	0.0	-67.63	336.36	1.82	-65.81
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+])C1CC1	REAL250005006686	0	43	0.0	-45.79	325.67	1.80	-43.99
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1)C1CC1	REAL250005006687	0	43	0.0	-56.84	330.02	1.60	-55.24
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+])C1CC1	REAL250005006688	0	43	0.0	-68.70	337.40	1.88	-66.82
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1)C1CC1	REAL250005006689	0	43	0.0	-63.08	336.94	2.87	-60.21
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+])C1CC1	REAL250005006690	0	37	0.0	-56.44	301.25	0.76	-55.68
CC(CS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2)C1CC1	REAL250005006691	0	42	0.0	-58.90	327.41	2.93	-55.97
CC(CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+])C1CC1	REAL250005006692	0	41	0.0	-63.26	323.63	0.78	-62.48
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21)C1CC1	REAL250005006693	0	38	0.0	-43.60	303.17	1.98	-41.62
CC(CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+])C1CC1	REAL250005006694	0	38	0.0	-47.08	304.10	0.52	-46.56
CC(CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1)C1CC1	REAL250005006696	0	43	0.0	-52.57	349.76	3.66	-48.91
CC(CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1)C1CC1	REAL250005006697	1	36	0.0	-55.56	307.51	-2.99	-58.55
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F)C1CC1	REAL250005006698	0	37	0.0	-57.96	312.71	0.88	-57.08
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2)C1CC1	REAL250005006699	0	38	0.0	-39.55	299.62	2.11	-37.44
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C)C1CC1	REAL250005006700	0	43	0.0	-53.18	337.23	2.72	-50.46
CC(CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12)C1CC1	REAL250005006701	0	41	0.0	-34.50	313.02	3.43	-31.07
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2)C1CC1	REAL250005006702	0	41	0.0	-58.60	316.42	2.23	-56.37
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2)C1CC1	REAL250005006703	0	41	0.0	-47.33	322.79	2.96	-44.37
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1)C1CC1	REAL250005006704	0	37	0.0	-41.03	297.01	1.60	-39.43
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1)C1CC1	REAL250005006705	0	40	0.0	-65.30	315.74	2.17	-63.13
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1)C1CC1	REAL250005006708	0	40	0.0	-86.71	333.67	2.48	-84.23
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1)C1CC1	REAL250005006709	0	40	0.0	-60.47	315.62	2.15	-58.32
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006710	1	39	0.0	-43.73	308.78	1.11	-42.62
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006711	1	42	0.0	-43.33	331.33	1.42	-41.91
CC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])C1CC1	REAL250005006712	0	39	0.0	-71.14	317.66	0.97	-70.17
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006715	0	45	0.0	-43.30	344.76	3.27	-40.03
CC(CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+])C1CC1	REAL250005006717	0	45	0.0	-75.51	360.66	2.53	-72.98
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1)C1CC1	REAL250005006719	1	40	0.0	-51.21	316.73	1.25	-49.96
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1)C1CC1	REAL250005006720	0	40	0.0	-76.46	333.67	2.47	-73.99
CC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])C1CC1	REAL250005006721	0	42	0.0	-73.13	339.16	1.75	-71.38
CC(CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1)C1CC1	REAL250005006726	0	43	0.0	-63.18	333.40	2.87	-60.31
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1)C1CC1	REAL250005006727	0	38	0.0	-41.72	307.15	2.23	-39.49
CC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1)C1CC1	REAL250005006728	1	40	0.0	-47.80	318.66	1.72	-46.08
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006729	1	42	0.0	-47.48	329.35	1.50	-45.98
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1)C1CC1	REAL250005006730	0	37	0.0	-54.18	296.87	1.41	-52.77
CC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C1CC1	REAL250005006731	0	37	0.0	-65.42	312.08	-2.76	-68.18
CC(CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1)C1CC1	REAL250005006732	0	42	0.0	-62.68	329.16	0.03	-62.65
CC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1)C1CC1	REAL250005006733	0	40	0.0	-40.73	328.21	3.11	-37.62
CC(CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1)C1CC1	REAL250005006734	0	43	0.0	-59.11	329.83	1.63	-57.48
CC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1)C1CC1	REAL250005006735	0	40	0.0	-51.51	328.07	2.82	-48.69
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006737	0	39	0.0	-38.91	313.70	2.07	-36.84
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006738	0	42	0.0	-51.57	335.25	2.64	-48.93
CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1)C1CC1	REAL250005006739	0	37	0.0	-38.83	306.52	2.27	-36.56
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1)C1CC1	REAL250005006740	0	40	0.0	-39.43	315.90	2.45	-36.98
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006741	1	40	0.0	-46.94	337.41	1.40	-45.54
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006742	1	39	0.0	-43.72	308.79	1.11	-42.61
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1)C1CC1	REAL250005006743	0	37	0.0	-41.00	296.84	1.59	-39.41
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1)C1CC1	REAL250005006745	0	40	0.0	-39.42	315.92	2.45	-36.97
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006746	1	40	0.0	-47.22	337.41	1.40	-45.82
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006747	1	39	0.0	-43.91	308.79	1.11	-42.80
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006748	1	42	0.0	-44.15	326.79	1.75	-42.40
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C1CC1	REAL250005006749	0	38	0.0	-70.28	309.84	2.22	-68.06
CC(CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1)C1CC1	REAL250005006750	0	40	0.0	-38.81	317.27	2.48	-36.33
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1)C1CC1	REAL250005006751	0	38	0.0	-63.53	307.99	0.87	-62.66
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1)C1CC1	REAL250005006752	0	37	0.0	-65.54	301.15	0.59	-64.95
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006753	1	39	0.0	-43.97	314.17	0.93	-43.04
CC(CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1)C1CC1	REAL250005006754	1	35	0.0	-40.02	298.78	1.43	-38.59
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006755	1	40	0.0	-46.17	326.35	-0.77	-46.94
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006756	1	42	0.0	-44.00	335.67	1.71	-42.29
CC(CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1)C1CC1	REAL250005006758	0	43	0.0	-65.54	333.40	2.86	-62.68
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1)C1CC1	REAL250005006759	0	43	0.0	-53.77	329.64	2.54	-51.23
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1)C1CC1	REAL250005006760	0	43	0.0	-43.39	329.45	2.78	-40.61
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1)C1CC1	REAL250005006761	0	40	0.0	-49.96	317.01	1.96	-48.00
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC[NH2+]C1	REAL250005006762	0	43	0.0	-54.28	329.97	3.23	-51.05
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1)C1CC1	REAL250005006763	0	43	0.0	-76.93	336.53	1.84	-75.09
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1)C1CC1	REAL250005006764	0	43	0.0	-59.12	329.83	1.63	-57.49
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006765	0	42	0.0	-40.83	326.92	1.51	-39.32
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1)C1CC1	REAL250005006767	1	37	0.0	-51.25	298.06	0.70	-50.55
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1)C1CC1	REAL250005006769	0	40	0.0	-45.57	316.16	2.17	-43.40
CC(CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1)C1CC1	REAL250005006770	0	41	0.0	-39.69	324.78	0.75	-38.94
CC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])C1CC1	REAL250005006773	0	37	0.0	-61.70	308.46	-0.27	-61.97
CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C1CC1	REAL250005006774	0	42	0.0	-62.58	330.52	1.35	-61.23
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006775	0	39	0.0	-64.26	314.13	0.91	-63.35
CC(CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1)C1CC1	REAL250005006776	0	43	0.0	-38.28	327.83	2.85	-35.43
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C1CC1	REAL250005006777	0	39	0.0	-58.79	306.73	0.47	-58.32
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1)C1CC1	REAL250005006779	0	37	0.0	-79.96	316.60	0.57	-79.39
CC(CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2)C1CC1	REAL250005006780	0	41	0.0	-46.10	322.44	2.35	-43.75
CC(CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1)C1CC1	REAL250005006781	0	37	0.0	-56.53	304.34	1.47	-55.06
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C)C1CC1	REAL250005006782	0	42	0.0	-60.49	328.71	-0.28	-60.77
CC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1)C1CC1	REAL250005006783	0	40	0.0	-39.87	317.57	1.95	-37.92
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2)C1CC1	REAL250005006785	0	41	0.0	-58.77	327.87	2.54	-56.23
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C1CC1	REAL250005006787	0	42	0.0	-68.24	321.11	1.30	-66.94
CC(CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2)C1CC1	REAL250005006788	0	41	0.0	-69.91	329.67	2.71	-67.20
CC(CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1)C1CC1	REAL250005006789	0	37	0.0	-54.14	299.59	1.11	-53.03
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006790	0	37	0.0	-62.68	306.98	-0.54	-63.22
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006791	0	35	0.0	-42.81	302.28	2.05	-40.76
CC(CS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1)C1CC1	REAL250005006792	0	38	0.0	-69.10	324.01	-0.32	-69.42
CC(CS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)C1CC1	REAL250005006796	0	44	0.0	-61.02	347.54	1.12	-59.90
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006797	1	45	0.0	-45.10	348.65	2.32	-42.78
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006798	0	42	0.0	-40.14	335.82	2.99	-37.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250005006799	0	40	0.0	-48.62	316.09	2.41	-46.21
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006800	0	39	0.0	-39.62	313.41	2.06	-37.56
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006801	0	42	0.0	-39.19	334.91	2.82	-36.37
CC(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1)C1CC1	REAL250005006802	0	40	0.0	-37.48	323.40	2.79	-34.69
CC(CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1)C1CC1	REAL250005006803	0	41	0.0	-68.97	327.69	1.44	-67.53
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C)C1CC1	REAL250005006804	0	43	0.0	-56.47	332.28	2.74	-53.73
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1)C1CC1	REAL250005006805	0	40	0.0	-63.99	317.17	2.18	-61.81
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1)C1CC1	REAL250005006806	0	38	0.0	-63.53	307.83	0.87	-62.66
CC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1)C1CC1	REAL250005006808	0	40	0.0	-43.75	316.63	1.31	-42.44
CC(CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1)C1CC1	REAL250005006809	0	41	0.0	-44.90	321.82	0.63	-44.27
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1)C1CC1	REAL250005006810	1	40	0.0	-43.84	324.11	1.72	-42.12
CC(CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1)C1CC1	REAL250005006811	0	43	0.0	-65.40	339.60	2.95	-62.45
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006813	1	43	0.0	-44.53	348.48	2.28	-42.25
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1)C1CC1	REAL250005006814	0	38	0.0	-63.56	307.98	0.87	-62.69
CC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)C1CC1	REAL250005006815	0	45	0.0	-39.70	340.32	2.01	-37.69
CC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1)C1CC1	REAL250005006816	0	43	0.0	-54.51	329.59	2.65	-51.86
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1)C1CC1	REAL250005006817	1	40	0.0	-44.84	320.55	1.50	-43.34
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006818	0	39	0.0	-55.80	313.79	1.94	-53.86
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006820	0	39	0.0	-40.83	310.59	1.92	-38.91
CC(CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1)C1CC1	REAL250005006821	0	37	0.0	-64.06	300.40	0.56	-63.50
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1)C1CC1	REAL250005006822	0	43	0.0	-47.92	328.50	2.94	-44.98
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C1CC1	REAL250005006823	0	39	0.0	-61.72	308.34	0.69	-61.03
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+])C1CC1	REAL250005006825	0	40	0.0	-42.63	325.12	2.51	-40.12
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1)C1CC1	REAL250005006826	0	43	0.0	-69.44	327.06	2.63	-66.81
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1)C1CC1	REAL250005006827	0	43	0.0	-40.15	337.22	2.97	-37.18
CC(CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1)C1CC1	REAL250005006828	0	43	0.0	-55.71	326.34	2.88	-52.83
CC(CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1)C1CC1	REAL250005006829	0	39	0.0	-68.14	329.01	0.64	-67.50
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006830	0	42	0.0	-66.00	339.40	2.84	-63.16
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006833	1	45	0.0	-44.14	353.24	2.23	-41.91
CC(CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+])C1CC1	REAL250005006834	0	43	0.0	-55.10	332.62	1.67	-53.43
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)C1CC1	REAL250005006835	0	45	0.0	-39.45	340.32	2.00	-37.45
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1)C1CC1	REAL250005006836	1	35	0.0	-38.29	296.83	1.44	-36.85
CC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C)C1CC1	REAL250005006837	0	40	0.0	-43.13	313.04	2.23	-40.90
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1)C1CC1	REAL250005006839	1	43	0.0	-51.35	336.54	1.92	-49.43
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1)C1CC1	REAL250005006840	1	41	0.0	-52.02	320.50	-0.24	-52.26
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006841	0	45	0.0	-40.77	344.93	2.15	-38.62
CC(CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+])C1CC1	REAL250005006843	0	38	0.0	-38.78	303.92	-1.23	-40.01
CC(CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21)C1CC1	REAL250005006844	1	39	0.0	-47.39	306.85	0.68	-46.71
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006845	0	40	0.0	-39.87	324.71	-0.67	-40.54
CC(CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21)C1CC1	REAL250005006846	0	41	0.0	-58.43	324.50	2.92	-55.51
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1)C1CC1	REAL250005006847	1	37	0.0	-46.49	300.23	0.90	-45.59
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C)C1CC1	REAL250005006848	1	43	0.0	-52.33	330.70	1.84	-50.49
CC(CS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C)C1CC1	REAL250005006849	0	43	0.0	-59.11	332.32	2.35	-56.76
CC(CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1)C1CC1	REAL250005006850	0	39	0.0	-75.59	328.69	0.66	-74.93
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250005006851	1	41	0.0	-48.26	331.42	-0.37	-48.63
CC(CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1)C1CC1	REAL250005006852	0	41	0.0	-62.81	321.34	0.23	-62.58
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006853	0	39	0.0	-67.30	313.33	0.69	-66.61
CC(CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1)C1CC1	REAL250005006854	0	43	0.0	-59.48	340.09	3.16	-56.32
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250005006855	0	37	0.0	-49.01	302.65	2.16	-46.85
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006856	1	42	0.0	-43.95	335.67	1.71	-42.24
CC(CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1)C1CC1	REAL250005006858	1	41	0.0	-49.97	325.77	-2.14	-52.11
CC(CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2)C1CC1	REAL250005006860	0	39	0.0	-45.62	314.33	0.01	-45.61
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250005006861	0	40	0.0	-68.23	318.31	1.19	-67.04
CC(CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1)C1CC1	REAL250005006862	0	35	0.0	-65.68	291.87	1.32	-64.36
CC(CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1)C1CC1	REAL250005006863	0	38	0.0	-65.18	307.05	2.22	-62.96
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006864	1	37	0.0	-43.53	305.91	0.71	-42.82
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1)C1CC1	REAL250005006867	0	40	0.0	-57.09	315.97	2.14	-54.95
CC(CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1)C1CC1	REAL250005006868	0	41	0.0	-68.80	333.39	1.80	-67.00
CC(CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1)C1CC1	REAL250005006869	0	37	0.0	-51.64	312.99	0.46	-51.18
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1)C1CC1	REAL250005006870	0	43	0.0	-47.29	330.29	2.69	-44.60
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250005006872	1	41	0.0	-48.37	331.61	-0.37	-48.74
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C)C1CC1	REAL250005006873	0	43	0.0	-42.06	325.89	2.90	-39.16
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1)C1CC1	REAL250005006874	0	43	0.0	-61.04	336.65	2.75	-58.29
CC(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])C1CC1	REAL250005006875	0	37	0.0	-74.11	319.19	0.76	-73.35
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1)C1CC1	REAL250005006876	0	40	0.0	-39.88	317.57	1.95	-37.93
CC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1)C1CC1	REAL250005006877	0	40	0.0	-40.41	321.75	1.75	-38.66
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1)C1CC1	REAL250005006878	0	40	0.0	-39.90	323.81	2.56	-37.34
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1)C1CC1	REAL250005006879	0	43	0.0	-41.88	330.56	2.97	-38.91
CC(CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1)C1CC1	REAL250005006880	0	37	0.0	-48.87	311.38	0.40	-48.47
CC(CS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1)C1CC1	REAL250005006881	0	43	0.0	-44.23	329.69	2.73	-41.50
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006882	1	42	0.0	-47.71	322.07	1.32	-46.39
CC(CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1)C1CC1	REAL250005006883	0	40	0.0	-55.40	322.92	2.02	-53.38
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1)C1CC1	REAL250005006884	0	43	0.0	-44.26	329.52	2.72	-41.54
CC(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])C1CC1	REAL250005006885	0	40	0.0	-67.01	329.42	-0.43	-67.44
CC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2)C1CC1	REAL250005006886	0	41	0.0	-42.70	325.80	3.01	-39.69
CC(CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1)C1CC1	REAL250005006888	0	41	0.0	-68.38	333.32	1.84	-66.54
CC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C1CC1	REAL250005006889	0	40	0.0	-66.57	325.10	1.39	-65.18
CC(CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1)C1CC1	REAL250005006890	0	43	0.0	-72.50	343.97	2.15	-70.35
CC(CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1)C1CC1	REAL250005006891	0	40	0.0	-69.08	321.80	1.30	-67.78
CC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1)C1CC1	REAL250005006892	0	40	0.0	-54.40	319.00	1.18	-53.22
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006893	1	39	0.0	-37.99	325.82	0.31	-37.68
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1)C1CC1	REAL250005006894	0	43	0.0	-37.19	336.93	3.13	-34.06
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006895	0	42	0.0	-63.16	332.58	1.72	-61.44
CC(CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1)C1CC1	REAL250005006896	0	40	0.0	-63.54	323.06	1.62	-61.92
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006897	0	39	0.0	-52.55	318.08	2.11	-50.44
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1)C1CC1	REAL250005006898	0	43	0.0	-67.63	336.36	1.82	-65.81
CC(CS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1)C1CC1	REAL250005006900	0	43	0.0	-65.11	336.19	2.63	-62.48
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1)C1CC1	REAL250005006901	0	43	0.0	-40.15	338.32	2.69	-37.46
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1)C1CC1	REAL250005006902	0	43	0.0	-41.16	338.20	2.63	-38.53
CC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1)C1CC1	REAL250005006903	0	41	0.0	-48.55	325.89	-0.05	-48.60
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1)C1CC1	REAL250005006904	1	38	0.0	-49.69	308.80	1.17	-48.52
CC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C1CC1	REAL250005006905	0	36	0.0	-65.92	302.63	0.22	-65.70
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006906	0	45	0.0	-68.38	344.49	2.30	-66.08
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1)C1CC1	REAL250005006907	1	43	0.0	-45.42	335.65	2.24	-43.18
CC(CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1)C1CC1	REAL250005006909	0	43	0.0	-63.32	336.30	1.70	-61.62
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006910	1	43	0.0	-46.18	348.20	0.20	-45.98
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1)C1CC1	REAL250005006911	0	43	0.0	-40.24	338.17	2.68	-37.56
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1)C1CC1	REAL250005006912	0	41	0.0	-68.37	330.02	-0.42	-68.79
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006913	0	40	0.0	-52.07	330.88	2.66	-49.41
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1)C1CC1	REAL250005006914	0	43	0.0	-65.65	333.40	2.85	-62.80
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)C1CC1	REAL250005006915	1	45	0.0	-41.73	341.83	2.15	-39.58
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1)C1CC1	REAL250005006916	0	43	0.0	-67.69	336.35	1.82	-65.87
CC(CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1)C1CC1	REAL250005006918	0	39	0.0	-82.46	329.60	0.57	-81.89
CC(CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1)C1CC1	REAL250005006920	1	36	0.0	-82.51	311.10	-0.19	-82.70
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+])C1CC1	REAL250005006921	0	40	0.0	-59.08	317.21	1.14	-57.94
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2)C1CC1	REAL250005006923	0	38	0.0	-67.54	313.27	1.31	-66.23
CC(CS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1)C1CC1	REAL250005006925	1	41	0.0	-54.21	331.54	2.09	-52.12
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006927	0	45	0.0	-41.14	348.91	2.28	-38.86
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1)C1CC1	REAL250005006928	0	41	0.0	-47.29	322.09	1.38	-45.91
CC(CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1)C1CC1	REAL250005006929	0	37	0.0	-68.64	315.35	-1.30	-69.94
CC(CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1)C1CC1	REAL250005006929	1	37	0.0	-85.06	315.25	-1.30	-86.36
CC(CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1)C1CC1	REAL250005006930	0	43	0.0	-37.39	333.69	3.15	-34.24
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006932	0	42	0.0	-39.44	324.00	1.63	-37.81
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006933	0	42	0.0	-39.74	324.42	1.61	-38.13
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1)C1CC1	REAL250005006934	0	43	0.0	-37.45	333.70	3.15	-34.30
CC(CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2)C1CC1	REAL250005006935	0	41	0.0	-46.16	329.36	2.31	-43.85
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006936	0	45	0.0	-41.38	348.91	2.28	-39.10
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1)C1CC1	REAL250005006937	0	43	0.0	-65.70	333.42	2.86	-62.84
CC(CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2)C1CC1	REAL250005006939	0	41	0.0	-61.52	327.76	2.60	-58.92
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+])C1CC1	REAL250005006940	0	41	0.0	-43.79	316.71	-0.49	-44.28
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006941	0	39	0.0	-41.24	310.26	1.01	-40.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006942	0	39	0.0	-40.94	310.26	1.01	-39.93
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+])C1CC1	REAL250005006943	0	40	0.0	-53.60	317.38	1.16	-52.44
CC(CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2)C1CC1	REAL250005006944	0	39	0.0	-73.60	319.54	-1.02	-74.62
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006948	1	39	0.0	-43.98	314.17	0.93	-43.05
CC(CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1)C1CC1	REAL250005006949	0	43	0.0	-54.02	331.78	2.48	-51.54
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006950	0	39	0.0	-68.97	318.50	0.75	-68.22
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C)C1CC1	REAL250005006951	0	40	0.0	-48.06	317.99	1.62	-46.44
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1)C1CC1	REAL250005006952	0	41	0.0	-56.84	323.73	1.47	-55.37
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21)C1CC1	REAL250005006953	0	41	0.0	-70.87	322.98	2.55	-68.32
CC(CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1)C1CC1	REAL250005006954	0	41	0.0	-66.95	328.93	-0.47	-67.42
CC(CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1)C1CC1	REAL250005006955	0	41	0.0	-68.93	321.93	2.88	-66.05
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1)C1CC1	REAL250005006956	0	40	0.0	-65.32	320.23	1.11	-64.21
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2)C1CC1	REAL250005006957	0	41	0.0	-69.15	332.10	2.02	-67.13
CC(CS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2)C1CC1	REAL250005006958	1	38	0.0	-69.95	319.61	1.78	-68.17
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C)C1CC1	REAL250005006959	0	43	0.0	-53.97	332.67	2.50	-51.47
CC(CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1)C1CC1	REAL250005006960	0	43	0.0	-66.44	338.03	1.74	-64.70
CC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1)C1CC1	REAL250005006961	0	41	0.0	-53.78	323.18	2.50	-51.28
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2)C1CC1	REAL250005006962	0	41	0.0	-55.03	327.33	2.62	-52.41
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1)C1CC1	REAL250005006963	0	40	0.0	-77.56	326.70	1.33	-76.23
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1)C1CC1	REAL250005006964	0	40	0.0	-68.98	328.01	1.38	-67.60
CC(CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2)C1CC1	REAL250005006965	0	38	0.0	-75.82	312.02	1.34	-74.48
CC(CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1)C1CC1	REAL250005006966	0	38	0.0	-57.57	307.42	2.02	-55.55
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C)C1CC1	REAL250005006968	1	41	0.0	-38.84	324.20	1.01	-37.83
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2)C1CC1	REAL250005006969	0	41	0.0	-40.59	319.46	2.66	-37.93
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1)C1CC1	REAL250005006970	0	40	0.0	-55.14	317.62	2.04	-53.10
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006971	0	36	0.0	-65.83	317.09	1.08	-64.75
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006972	1	33	0.0	-46.12	295.15	0.26	-45.86
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006973	1	36	0.0	-44.61	313.60	1.07	-43.54
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006975	0	33	0.0	-43.07	295.78	1.60	-41.47
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006977	0	36	0.0	-55.36	317.33	2.16	-53.20
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006978	0	36	0.0	-43.07	312.74	1.11	-41.96
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006979	1	33	0.0	-45.71	294.75	0.33	-45.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006980	0	36	0.0	-41.98	312.66	2.14	-39.84
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006981	1	33	0.0	-45.72	294.77	0.33	-45.39
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006982	0	36	0.0	-41.58	317.46	2.46	-39.12
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006983	0	36	0.0	-41.98	312.66	2.13	-39.85
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006984	0	36	0.0	-61.16	312.98	0.97	-60.19
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006985	0	36	0.0	-43.05	312.74	1.11	-41.94
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006986	0	36	0.0	-42.67	312.74	1.11	-41.56
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006987	1	36	0.0	-44.33	313.60	1.07	-43.26
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006988	0	35	0.0	-43.62	323.21	2.95	-40.67
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006989	0	36	0.0	-41.96	312.66	2.14	-39.82
O=C([N-]S(=O)(=O)CCC1=CC=CC(F)=C1)C1=CC[NH2+]C1	REAL250005006990	0	35	0.0	-65.82	312.79	2.22	-63.60
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006994	0	34	0.0	-62.95	305.94	1.04	-61.91
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C(F)=C1	REAL250005006995	0	36	0.0	-69.76	315.90	0.94	-68.82
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C(F)=C1	REAL250005006996	1	33	0.0	-49.02	293.58	0.19	-48.83
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005006997	1	36	0.0	-47.40	312.42	0.93	-46.47
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005006999	0	33	0.0	-46.30	294.59	1.46	-44.84
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007001	0	36	0.0	-58.97	316.14	2.02	-56.95
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C(F)=C1	REAL250005007002	0	36	0.0	-45.67	311.55	0.97	-44.70
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(F)=C1	REAL250005007003	1	33	0.0	-49.44	293.96	0.12	-49.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007004	0	36	0.0	-45.18	311.47	2.00	-43.18
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(F)=C1	REAL250005007005	1	33	0.0	-48.89	293.58	0.19	-48.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007006	0	36	0.0	-44.85	316.27	2.32	-42.53
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007007	0	36	0.0	-45.26	311.47	1.99	-43.27
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C(F)=C1	REAL250005007008	0	36	0.0	-64.84	311.80	0.83	-64.01
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(F)=C1	REAL250005007009	0	36	0.0	-45.66	311.55	0.97	-44.69
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(F)=C1	REAL250005007010	0	36	0.0	-46.59	311.56	0.97	-45.62
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007011	1	36	0.0	-47.96	312.41	0.93	-47.03
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007012	0	35	0.0	-46.79	322.02	2.81	-43.98
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007013	0	36	0.0	-45.26	311.47	2.00	-43.26
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C(F)=C1	REAL250005007014	0	35	0.0	-69.08	311.60	2.08	-67.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(F)=C1	REAL250005007018	0	34	0.0	-66.73	304.74	0.90	-65.83
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL250005007019	1	30	0.0	-49.06	283.17	0.24	-48.82
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL250005007020	0	30	0.0	-45.82	283.77	1.60	-44.22
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL250005007021	1	30	0.0	-48.67	282.82	0.27	-48.40
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL250005007022	1	30	0.0	-48.55	282.80	0.27	-48.28
COCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)CC1	REAL250005007023	1	40	0.0	-45.85	322.75	0.11	-45.74
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)CC1	REAL250005007024	1	40	0.0	-45.86	322.76	0.11	-45.75
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007025	0	40	0.0	-44.12	323.20	0.46	-43.66
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CC1	REAL250005007026	0	38	0.0	-42.96	308.73	1.04	-41.92
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007027	0	40	0.0	-44.11	323.21	0.46	-43.65
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250005007028	0	41	0.0	-40.44	325.13	1.85	-38.59
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250005007029	0	39	0.0	-77.33	317.53	0.49	-76.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCCC1	REAL250005007030	0	41	0.0	-51.05	324.26	1.59	-49.46
COCC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250005007031	0	39	0.0	-48.27	307.62	1.26	-47.01
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CC1	REAL250005007033	0	36	0.0	-52.08	297.69	0.57	-51.51
COCC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250005007034	0	39	0.0	-50.33	313.75	1.15	-49.18
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007035	1	38	0.0	-47.81	318.42	0.18	-47.63
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007036	0	43	0.0	-44.07	344.70	1.24	-42.83
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007037	0	43	0.0	-44.09	344.70	1.24	-42.85
COCC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250005007038	0	41	0.0	-63.79	331.53	1.84	-61.95
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)CC1	REAL250005007039	0	38	0.0	-56.43	308.53	0.73	-55.70
COCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250005007040	0	39	0.0	-77.61	307.83	1.65	-75.96
COCC1(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])CC1	REAL250005007041	0	37	0.0	-71.52	301.27	-0.52	-72.04
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007042	0	43	0.0	-52.44	328.01	0.14	-52.30
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CC1	REAL250005007043	0	41	0.0	-61.25	322.07	0.89	-60.36
COCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CC1	REAL250005007044	0	35	0.0	-50.97	295.72	-0.65	-51.62
COCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])CC1	REAL250005007045	0	37	0.0	-43.70	299.66	-0.58	-44.28
COCC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CC1	REAL250005007046	0	36	0.0	-84.94	299.61	-0.20	-85.14
COCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)CC1	REAL250005007047	0	38	0.0	-47.87	310.22	0.35	-47.52
COCC1(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])CC1	REAL250005007048	0	43	0.0	-37.34	323.46	1.63	-35.71
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CC1	REAL250005007049	1	38	0.0	-52.85	326.45	0.14	-52.71
COCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)CC1	REAL250005007050	0	41	0.0	-71.20	323.88	0.48	-70.72
CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCC[NH2+]1	REAL250005007051	0	41	0.0	-49.12	326.11	1.81	-47.31
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)C1	REAL250005007052	0	38	0.0	-63.89	313.90	1.10	-62.79
COCC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250005007053	0	35	0.0	-81.88	306.08	-0.83	-82.71
COCC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)CC1	REAL250005007055	0	38	0.0	-72.74	314.06	-1.19	-73.93
COCC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CC1	REAL250005007056	0	38	0.0	-59.80	313.88	0.10	-59.70
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250005007057	0	39	0.0	-88.91	323.76	0.59	-88.32
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007058	0	41	0.0	-59.94	325.05	1.51	-58.43
COCC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CC1	REAL250005007059	0	38	0.0	-75.07	313.64	0.06	-75.01
COCC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250005007060	0	38	0.0	-55.72	312.68	0.75	-54.97
COCC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250005007061	0	39	0.0	-57.18	320.13	-1.75	-58.93
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CC1	REAL250005007063	0	38	0.0	-41.76	304.25	0.08	-41.68
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007064	0	41	0.0	-71.39	324.33	0.39	-71.00
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005007065	0	41	0.0	-47.91	313.45	0.38	-47.53
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007066	0	41	0.0	-59.70	317.82	0.18	-59.52
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005007067	0	41	0.0	-72.74	328.72	0.57	-72.17
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)CC1	REAL250005007068	0	41	0.0	-67.66	324.72	1.47	-66.19
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CC1	REAL250005007069	0	35	0.0	-59.68	292.49	-0.55	-60.23
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250005007070	0	39	0.0	-68.44	309.74	-0.51	-68.95
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CC1	REAL250005007071	0	36	0.0	-45.77	298.03	1.05	-44.72
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CC1	REAL250005007072	0	36	0.0	-49.12	291.09	-0.56	-49.68
COCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250005007074	0	41	0.0	-55.98	341.20	2.35	-53.63
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250005007075	1	34	0.0	-57.64	298.95	-4.30	-61.94
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250005007076	0	35	0.0	-61.06	303.94	-0.43	-61.49
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CC1	REAL250005007077	0	36	0.0	-44.01	290.68	0.60	-43.41
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)CC1	REAL250005007078	0	41	0.0	-57.35	328.90	1.42	-55.93
COCC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250005007079	0	39	0.0	-76.63	315.47	1.66	-74.97
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250005007080	0	39	0.0	-63.03	307.55	0.95	-62.08
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250005007081	0	39	0.0	-50.41	311.27	1.73	-48.68
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CC1	REAL250005007082	0	35	0.0	-44.11	288.25	0.29	-43.82
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CC1	REAL250005007083	0	38	0.0	-69.42	307.19	0.87	-68.55
COCC1(S(=O)(=O)[N-]C(=O)CCC[NH3+])CC1	REAL250005007086	0	34	0.0	-69.67	287.59	-1.14	-70.81
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250005007087	0	38	0.0	-91.64	320.84	1.12	-90.52
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CC1	REAL250005007088	0	38	0.0	-65.44	303.60	0.75	-64.69
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)CC1	REAL250005007089	1	37	0.0	-47.37	303.77	-0.53	-47.90
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)CC1	REAL250005007090	1	40	0.0	-45.83	322.76	0.11	-45.72
COCC1(S(=O)(=O)[N-]C(=O)CCCC[NH3+])CC1	REAL250005007091	0	37	0.0	-75.65	309.10	-0.35	-76.00
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007093	1	34	0.0	-46.49	284.11	-1.15	-47.64
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007095	0	43	0.0	-44.00	334.69	2.02	-41.98
COCC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250005007097	0	43	0.0	-80.45	352.09	1.22	-79.23
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CC1	REAL250005007099	1	38	0.0	-53.77	303.51	0.09	-53.68
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250005007100	0	38	0.0	-80.44	320.84	1.11	-79.33
COCC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CC1	REAL250005007101	0	40	0.0	-77.74	330.59	0.43	-77.31
COCC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250005007106	0	41	0.0	-67.36	324.84	1.56	-65.80
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007107	0	34	0.0	-58.56	287.84	-0.05	-58.61
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CC1	REAL250005007108	0	36	0.0	-44.83	298.32	0.92	-43.91
COCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)CC1	REAL250005007109	1	38	0.0	-50.74	308.92	0.06	-50.68
COCC1(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])CC1	REAL250005007110	0	34	0.0	-44.94	283.25	-1.11	-46.05
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007111	1	40	0.0	-49.82	316.37	0.40	-49.42
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CC1	REAL250005007112	0	35	0.0	-61.32	288.36	0.05	-61.27
COCC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CC1	REAL250005007113	0	35	0.0	-69.37	303.51	-4.07	-73.44
COCC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250005007114	0	40	0.0	-66.73	320.58	-1.28	-68.01
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CC1	REAL250005007115	0	38	0.0	-43.57	319.64	1.80	-41.77
COCC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250005007116	0	41	0.0	-62.56	321.26	0.32	-62.24
COCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CC1	REAL250005007117	0	38	0.0	-55.07	319.51	1.51	-53.56
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)CC1	REAL250005007119	0	37	0.0	-41.85	305.14	0.75	-41.10
COCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)CC1	REAL250005007120	0	40	0.0	-55.23	326.69	1.33	-53.90
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CC1	REAL250005007121	0	35	0.0	-41.74	297.95	0.95	-40.79
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CC1	REAL250005007122	0	38	0.0	-42.84	307.64	1.04	-41.80
COCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC)CC1	REAL250005007123	1	38	0.0	-49.94	328.85	0.08	-49.86
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007124	0	34	0.0	-44.22	283.17	-0.08	-44.30
COCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)CC1	REAL250005007125	1	37	0.0	-46.67	300.22	-0.20	-46.87
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CC1	REAL250005007126	0	35	0.0	-44.06	288.26	0.29	-43.77
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CC1	REAL250005007128	0	38	0.0	-42.85	307.64	1.04	-41.81
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)CC1	REAL250005007129	1	38	0.0	-49.93	328.84	0.08	-49.85
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)CC1	REAL250005007130	1	37	0.0	-47.25	298.91	-0.54	-47.79
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007131	1	40	0.0	-46.78	318.23	0.44	-46.34
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	REAL250005007132	0	36	0.0	-74.38	300.83	0.91	-73.47
COCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CC1	REAL250005007133	0	38	0.0	-42.41	308.48	1.10	-41.31
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CC1	REAL250005007134	0	36	0.0	-68.38	296.90	-0.52	-68.90
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007135	0	34	0.0	-43.77	287.97	0.24	-43.53
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250005007136	0	35	0.0	-69.47	292.45	-0.72	-70.19
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007137	1	37	0.0	-47.00	305.60	-0.38	-47.38
COCC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250005007138	1	33	0.0	-40.97	288.08	0.13	-40.84
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007139	1	38	0.0	-49.22	317.79	-2.08	-51.30
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007140	0	34	0.0	-44.21	283.17	-0.09	-44.30
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007141	1	40	0.0	-46.76	327.11	0.40	-46.36
COCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250005007143	0	41	0.0	-69.77	324.83	1.55	-68.22
COCC1(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])CC1	REAL250005007144	0	34	0.0	-64.17	283.50	-1.25	-65.42
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CC1	REAL250005007145	0	41	0.0	-56.28	317.43	1.11	-55.17
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CC1	REAL250005007146	0	41	0.0	-45.75	317.45	1.36	-44.39
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CC1	REAL250005007147	0	38	0.0	-56.97	307.36	0.59	-56.38
CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CC[NH2+]C1	REAL250005007148	0	41	0.0	-53.93	321.93	2.05	-51.88
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])CC1	REAL250005007149	0	34	0.0	-44.93	283.25	-1.11	-46.04
COCC1(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])CC1	REAL250005007150	0	34	0.0	-44.94	283.25	-1.11	-46.05
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250005007151	0	41	0.0	-81.78	327.80	0.52	-81.26
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250005007152	0	41	0.0	-62.57	321.26	0.32	-62.25
COCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)CC1	REAL250005007153	0	40	0.0	-43.89	318.35	0.21	-43.68
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CC1	REAL250005007155	1	35	0.0	-53.00	287.74	-0.54	-53.54
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CC1	REAL250005007157	0	38	0.0	-48.94	307.61	0.85	-48.09
COCC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250005007158	0	39	0.0	-42.58	316.20	-0.56	-43.14
COCC1(S(=O)(=O)[N-]C(=O)COCC[NH3+])CC1	REAL250005007161	0	35	0.0	-65.85	299.90	-1.58	-67.43
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])CC1	REAL250005007162	0	40	0.0	-66.35	321.70	-0.17	-66.52
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])CC1	REAL250005007163	0	37	0.0	-68.35	305.57	-0.40	-68.75
COCC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250005007164	0	41	0.0	-41.39	319.19	1.54	-39.85
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])CC1	REAL250005007165	0	37	0.0	-42.93	298.45	-0.54	-43.47
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250005007166	0	35	0.0	-85.31	308.03	-0.73	-86.04
COCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250005007167	0	39	0.0	-49.45	310.50	1.10	-48.35
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250005007168	0	35	0.0	-60.62	294.48	0.07	-60.55
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)CC1	REAL250005007169	0	40	0.0	-65.17	320.15	-1.59	-66.76
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007170	1	34	0.0	-46.52	284.11	-1.14	-47.66
COCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CC1	REAL250005007171	0	38	0.0	-43.27	313.18	0.43	-42.84
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250005007173	0	39	0.0	-62.49	319.13	1.23	-61.26
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])CC1	REAL250005007175	0	40	0.0	-72.08	312.54	-0.01	-72.09
COCC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250005007176	0	39	0.0	-59.37	319.23	1.40	-57.97
COCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)CC1	REAL250005007177	0	35	0.0	-57.67	290.73	-0.18	-57.85
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)CC1	REAL250005007178	0	35	0.0	-66.37	298.52	-1.83	-68.20
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007179	1	33	0.0	-45.69	293.72	0.74	-44.95
COCC1(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)CC1	REAL250005007183	0	42	0.0	-66.20	338.98	-0.19	-66.39
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007184	1	43	0.0	-46.23	341.00	0.78	-45.45
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)CC1	REAL250005007185	0	40	0.0	-43.04	327.25	1.68	-41.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCC1	REAL250005007186	0	38	0.0	-51.13	311.30	0.11	-51.02
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007187	0	37	0.0	-42.63	301.40	0.65	-41.98
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007188	0	40	0.0	-42.14	322.89	1.40	-40.74
COCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)CC1	REAL250005007189	0	38	0.0	-40.67	316.59	1.47	-39.20
COCC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250005007190	0	39	0.0	-73.12	319.13	0.13	-72.99
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)CC1	REAL250005007191	0	41	0.0	-44.73	313.88	1.49	-43.24
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CC1	REAL250005007192	0	38	0.0	-68.12	308.60	0.87	-67.25
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CC1	REAL250005007193	0	36	0.0	-67.65	299.25	-0.44	-68.09
COCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CC1	REAL250005007195	0	38	0.0	-46.70	308.06	-0.00	-46.70
COCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CC1	REAL250005007196	0	39	0.0	-47.02	313.25	-0.69	-47.71
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CC1	REAL250005007197	1	38	0.0	-45.46	317.22	0.36	-45.10
COCC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250005007198	0	41	0.0	-69.93	331.04	1.63	-68.30
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007200	1	41	0.0	-46.64	339.92	0.96	-45.68
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CC1	REAL250005007201	0	36	0.0	-67.70	299.24	-0.44	-68.14
COCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)CC1	REAL250005007202	0	43	0.0	-42.54	331.75	0.69	-41.85
COCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250005007203	0	41	0.0	-51.81	318.20	1.69	-50.12
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CC1	REAL250005007204	1	38	0.0	-48.17	314.44	-0.02	-48.19
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007205	0	37	0.0	-59.16	301.78	0.52	-58.64
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007207	0	37	0.0	-43.93	302.03	0.60	-43.33
COCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CC1	REAL250005007208	0	35	0.0	-69.23	292.40	-0.71	-69.94
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CC1	REAL250005007209	0	41	0.0	-50.72	319.69	1.64	-49.08
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])CC1	REAL250005007210	0	37	0.0	-64.96	296.33	-0.73	-65.69
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250005007212	0	38	0.0	-44.83	312.23	1.15	-43.68
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250005007213	0	41	0.0	-74.23	318.43	1.33	-72.90
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)CC1	REAL250005007214	0	41	0.0	-43.33	328.48	1.66	-41.67
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250005007215	0	41	0.0	-57.59	314.62	1.33	-56.26
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250005007216	0	37	0.0	-72.40	316.33	-0.75	-73.15
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007217	0	40	0.0	-70.40	330.84	1.53	-68.87
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)CC1	REAL250005007220	1	43	0.0	-47.14	344.67	0.92	-46.22
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250005007221	0	41	0.0	-59.39	323.83	0.36	-59.03
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)CC1	REAL250005007222	0	43	0.0	-42.51	331.76	0.69	-41.82
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250005007223	1	33	0.0	-44.49	288.79	0.11	-44.38
COCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)CC1	REAL250005007224	0	38	0.0	-44.68	309.18	0.84	-43.84
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)CC1	REAL250005007226	1	41	0.0	-54.08	327.45	0.62	-53.46
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250005007227	1	39	0.0	-47.94	302.98	-1.51	-49.45
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007228	0	43	0.0	-43.66	336.36	0.84	-42.82
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CC1	REAL250005007230	0	36	0.0	-42.01	295.33	-2.49	-44.50
COCC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250005007231	1	37	0.0	-51.96	290.11	0.38	-51.58
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007232	0	38	0.0	-42.85	316.15	-1.98	-44.83
COCC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250005007233	0	39	0.0	-60.99	315.42	1.57	-59.42
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CC1	REAL250005007234	1	35	0.0	-48.04	291.40	-0.22	-48.26
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)CC1	REAL250005007235	1	41	0.0	-52.91	319.66	0.48	-52.43
COCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)CC1	REAL250005007236	0	41	0.0	-62.40	320.03	0.92	-61.48
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250005007237	0	37	0.0	-79.34	315.98	-0.70	-80.04
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(OC)C2)CC1	REAL250005007238	1	39	0.0	-50.51	320.15	-1.55	-52.06
COCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250005007239	0	39	0.0	-81.16	317.49	-0.86	-82.02
COCC1(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])CC1	REAL250005007240	0	37	0.0	-71.04	301.32	-0.74	-71.78
COCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250005007241	0	41	0.0	-63.77	331.52	1.85	-61.92
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007242	0	34	0.0	-44.21	283.17	-0.09	-44.30
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CC1	REAL250005007243	0	35	0.0	-43.59	297.50	0.33	-43.26
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007244	1	40	0.0	-47.02	327.11	0.40	-46.62
COCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250005007246	1	39	0.0	-52.14	312.52	-3.30	-55.44
COCC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250005007248	0	37	0.0	-48.97	303.42	-1.24	-50.21
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250005007249	0	38	0.0	-72.29	308.43	-0.16	-72.45
COCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CC1	REAL250005007250	0	33	0.0	-70.24	282.47	-0.02	-70.26
COCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CC1	REAL250005007251	0	36	0.0	-70.00	296.28	0.82	-69.18
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007252	1	35	0.0	-46.11	297.35	-0.61	-46.72
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CC1	REAL250005007255	0	38	0.0	-65.44	303.63	0.73	-64.71
COCC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250005007256	0	39	0.0	-73.40	324.65	0.49	-72.91
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250005007257	0	35	0.0	-54.34	301.78	-0.94	-55.28
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)CC1	REAL250005007258	0	41	0.0	-65.87	324.46	1.34	-64.53
COCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@H](OC)C2)CC1	REAL250005007259	1	39	0.0	-50.61	318.72	-1.52	-52.13
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)CC1	REAL250005007260	0	41	0.0	-44.83	317.32	1.59	-43.24
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)CC1	REAL250005007261	0	41	0.0	-65.15	327.90	1.44	-63.71
COCC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250005007262	0	35	0.0	-78.52	310.63	-0.56	-79.08
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CC1	REAL250005007263	0	38	0.0	-42.95	309.01	0.64	-42.31
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CC1	REAL250005007264	0	38	0.0	-43.27	313.18	0.43	-42.84
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250005007265	0	38	0.0	-42.88	315.22	1.26	-41.62
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)CC1	REAL250005007266	0	41	0.0	-44.61	318.63	1.57	-43.04
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250005007267	0	35	0.0	-51.41	302.81	-0.90	-52.31
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)CC1	REAL250005007268	0	41	0.0	-47.10	316.08	1.29	-45.81
COCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)CC1	REAL250005007269	1	40	0.0	-50.07	308.82	0.17	-49.90
COCC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250005007270	0	38	0.0	-61.79	311.87	0.97	-60.82
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)CC1	REAL250005007271	0	41	0.0	-47.16	320.95	1.41	-45.75
COCC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250005007272	0	38	0.0	-71.59	320.85	-1.74	-73.33
COCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250005007273	0	39	0.0	-46.26	317.89	1.79	-44.47
COCC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250005007275	0	39	0.0	-72.43	324.48	0.46	-71.97
COCC1(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])CC1	REAL250005007276	0	38	0.0	-71.39	316.53	0.08	-71.31
COCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250005007277	0	41	0.0	-77.05	335.45	0.84	-76.21
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CC1	REAL250005007278	0	38	0.0	-78.10	313.67	0.02	-78.08
COCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CC1	REAL250005007279	0	38	0.0	-55.60	312.65	-0.87	-56.47
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC)CC1	REAL250005007280	1	37	0.0	-40.78	317.25	-1.00	-41.78
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)CC1	REAL250005007281	0	41	0.0	-40.17	324.71	1.72	-38.45
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007282	0	40	0.0	-67.19	324.01	0.41	-66.78
COCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CC1	REAL250005007283	0	38	0.0	-68.17	314.50	0.31	-67.86
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007284	0	37	0.0	-56.12	309.53	0.80	-55.32
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007285	0	41	0.0	-71.39	324.33	0.39	-71.00
COCC1(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)CC1	REAL250005007287	0	41	0.0	-57.62	323.22	1.19	-56.43
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005007288	0	41	0.0	-43.49	329.58	1.37	-42.12
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CC1	REAL250005007289	0	41	0.0	-43.46	329.57	1.38	-42.08
COCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250005007290	0	39	0.0	-50.26	319.41	-1.54	-51.80
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CC1	REAL250005007291	1	36	0.0	-52.20	299.17	-0.13	-52.33
COCC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CC1	REAL250005007292	0	34	0.0	-70.49	294.07	-1.08	-71.57
COCC1(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)CC1	REAL250005007293	0	43	0.0	-69.03	338.06	0.90	-68.13
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250005007294	1	41	0.0	-47.37	323.50	0.79	-46.58
COCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CC1	REAL250005007296	0	41	0.0	-74.23	326.27	0.33	-73.90
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007297	1	41	0.0	-49.12	339.64	-1.12	-50.24
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005007298	0	41	0.0	-44.30	329.50	1.30	-43.00
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250005007299	0	39	0.0	-70.69	320.12	-1.76	-72.45
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007300	0	38	0.0	-55.50	322.32	1.35	-54.15
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250005007301	0	41	0.0	-69.78	324.84	1.56	-68.22
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)CC1	REAL250005007302	1	43	0.0	-43.94	334.86	0.79	-43.15
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250005007303	0	41	0.0	-71.36	324.35	0.39	-70.97
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250005007305	0	37	0.0	-85.17	321.03	-0.75	-85.92
COCC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250005007307	1	34	0.0	-86.32	302.53	-1.51	-87.83
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CC1	REAL250005007308	0	38	0.0	-61.73	308.17	-0.21	-61.94
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CC1	REAL250005007310	0	36	0.0	-71.02	304.69	0.00	-71.02
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)CC1	REAL250005007313	0	43	0.0	-44.18	340.36	0.97	-43.21
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)CC1	REAL250005007314	0	39	0.0	-50.84	311.24	-0.00	-50.84
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250005007315	0	35	0.0	-72.91	305.13	-2.60	-75.51
COCC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250005007315	1	35	0.0	-88.83	306.68	-2.60	-91.43
COCC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250005007316	0	41	0.0	-40.45	325.12	1.84	-38.61
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)CC1	REAL250005007318	0	40	0.0	-42.59	315.45	0.32	-42.27
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)CC1	REAL250005007319	0	40	0.0	-42.64	315.85	0.30	-42.34
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250005007320	0	41	0.0	-40.44	325.14	1.84	-38.60
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)CC1	REAL250005007321	0	39	0.0	-49.64	318.95	0.95	-48.69
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)CC1	REAL250005007322	0	43	0.0	-44.09	340.35	0.97	-43.12
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250005007323	0	41	0.0	-69.82	324.83	1.56	-68.26
COCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)CC1	REAL250005007325	0	39	0.0	-70.03	317.63	1.36	-68.67
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250005007326	0	39	0.0	-46.12	308.12	-1.81	-47.93
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007327	0	37	0.0	-44.04	301.70	-0.30	-44.34
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007328	0	37	0.0	-43.99	301.70	-0.31	-44.30
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005007329	0	38	0.0	-56.97	308.64	-0.16	-57.13
COCC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250005007330	0	37	0.0	-77.08	310.76	-2.31	-79.39
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007334	1	37	0.0	-46.99	305.61	-0.38	-47.37
COCC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CC1	REAL250005007335	0	41	0.0	-57.60	323.21	1.16	-56.44
COCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])CC1	REAL250005007336	0	37	0.0	-71.69	305.70	-0.51	-72.20
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)CC1	REAL250005007337	0	38	0.0	-49.57	307.93	0.28	-49.29
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250005007338	0	39	0.0	-60.98	315.10	0.16	-60.82
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005007339	0	39	0.0	-71.57	314.45	1.20	-70.37
COCC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250005007340	0	39	0.0	-71.17	320.37	-1.78	-72.95
COCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250005007341	0	39	0.0	-72.98	306.39	1.45	-71.53
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)CC1	REAL250005007342	0	38	0.0	-70.67	310.94	-0.20	-70.87
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250005007343	0	39	0.0	-72.45	321.44	0.69	-71.76
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CC1	REAL250005007344	0	41	0.0	-57.38	323.92	1.19	-56.19
COCC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250005007345	0	41	0.0	-66.83	333.06	0.27	-66.56
COCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250005007346	0	39	0.0	-44.44	315.56	1.16	-43.28
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250005007347	0	39	0.0	-58.89	317.76	1.18	-57.71
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250005007348	0	38	0.0	-83.11	317.97	0.02	-83.09
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250005007349	0	38	0.0	-72.86	319.22	0.07	-72.79
COCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CC1	REAL250005007350	0	36	0.0	-80.56	303.46	0.03	-80.53
COCC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CC1	REAL250005007351	0	36	0.0	-60.68	296.07	0.62	-60.06
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)CC1	REAL250005007353	1	39	0.0	-41.50	315.60	-0.30	-41.80
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250005007354	0	39	0.0	-43.47	311.04	1.34	-42.13
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)CC1	REAL250005007355	0	38	0.0	-58.69	309.01	0.74	-57.95
CC1=CC2=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=CC=C2C=N1	REAL250005007356	1	35	0.0	-51.22	301.82	-0.64	-51.86
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=C(C)C=C21	REAL250005007358	0	35	0.0	-48.17	302.45	0.72	-47.45
CC1=CC2=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=CC=C2C=N1	REAL250005007359	1	35	0.0	-51.17	301.82	-0.64	-51.81
CC1=CC2=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=CC=C2C=N1	REAL250005007360	1	35	0.0	-51.21	301.81	-0.64	-51.85
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007361	1	37	0.0	-48.33	314.72	-1.10	-49.43
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007362	1	37	0.0	-46.45	315.37	-1.37	-47.82
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007363	0	37	0.0	-44.24	315.81	-1.01	-45.25
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007364	0	35	0.0	-42.48	301.33	-0.45	-42.93
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007365	0	37	0.0	-45.04	315.80	-1.03	-46.07
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C12CC(C1)C[NH2+]2	REAL250005007366	0	33	0.0	-49.65	291.39	-0.90	-50.55
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007367	1	35	0.0	-48.17	311.03	-1.29	-49.46
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007368	0	35	0.0	-57.35	297.03	-0.85	-58.20
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007369	0	34	0.0	-68.47	293.88	-2.00	-70.47
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250005007370	0	32	0.0	-50.16	288.32	-2.12	-52.28
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007371	0	34	0.0	-43.35	288.88	-1.97	-45.32
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007372	0	33	0.0	-77.97	296.02	-1.57	-79.54
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007373	0	35	0.0	-44.49	301.44	-1.00	-45.49
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007374	0	35	0.0	-60.83	306.08	-0.42	-61.25
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007375	0	35	0.0	-59.10	305.00	-2.70	-61.80
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250005007376	0	35	0.0	-59.55	306.99	-1.41	-60.96
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007377	0	35	0.0	-71.05	305.20	-1.48	-72.53
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007378	0	35	0.0	-43.60	296.82	-1.40	-45.00
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007379	0	32	0.0	-58.88	285.10	-2.03	-60.91
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005007380	0	33	0.0	-46.20	286.85	-0.81	-47.01
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007381	0	33	0.0	-50.39	288.00	-2.29	-52.68
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005007382	0	33	0.0	-45.78	285.47	-0.82	-46.60
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCC[NH2+]1	REAL250005007383	0	32	0.0	-43.72	281.57	-1.19	-44.91
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC[NH2+]CC1	REAL250005007384	0	35	0.0	-65.28	299.80	-0.60	-65.88
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007387	0	31	0.0	-66.71	280.20	-2.61	-69.32
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCC[NH2+]C1	REAL250005007388	0	35	0.0	-60.49	299.66	-0.65	-61.14
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007389	1	34	0.0	-46.58	292.83	-1.67	-48.25
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007390	1	37	0.0	-48.35	314.72	-1.10	-49.45
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007391	0	34	0.0	-71.63	301.70	-1.82	-73.45
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007393	1	31	0.0	-46.56	276.72	-2.62	-49.18
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCCC1	REAL250005007397	1	35	0.0	-51.99	300.61	-1.55	-53.54
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007398	0	37	0.0	-73.63	323.20	-1.04	-74.67
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007400	0	31	0.0	-56.61	280.45	-1.53	-58.14
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005007401	0	33	0.0	-44.15	290.88	-0.56	-44.71
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007402	1	35	0.0	-49.95	301.27	-1.05	-51.00
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007403	0	31	0.0	-45.68	275.86	-2.58	-48.26
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007404	1	37	0.0	-49.30	313.39	-1.29	-50.59
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC[NH2+]C1	REAL250005007405	0	32	0.0	-55.53	280.95	-1.40	-56.93
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007406	0	32	0.0	-67.49	296.12	-5.55	-73.04
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007407	0	35	0.0	-43.87	312.25	0.32	-43.55
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007408	0	35	0.0	-53.21	312.12	0.04	-53.17
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007409	0	34	0.0	-41.98	297.74	-0.72	-42.70
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007410	0	37	0.0	-53.33	319.30	-0.15	-53.48
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007411	0	32	0.0	-41.86	290.56	-0.52	-42.38
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1CCCC[NH2+]1	REAL250005007412	0	35	0.0	-42.49	299.76	-0.35	-42.84
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007413	0	31	0.0	-44.04	275.78	-1.57	-45.61
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007414	1	34	0.0	-47.44	291.93	-2.01	-49.45
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CCC[NH2+]1	REAL250005007415	0	32	0.0	-43.73	280.88	-1.18	-44.91
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CCCC[NH2+]1	REAL250005007416	0	35	0.0	-42.35	299.77	-0.35	-42.70
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007417	1	34	0.0	-46.56	292.83	-1.66	-48.22
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007418	1	37	0.0	-46.78	310.85	-1.03	-47.81
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005007419	0	33	0.0	-70.14	293.68	-0.56	-70.70
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007420	0	35	0.0	-42.08	301.09	-0.37	-42.45
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1C[NH2+]CCO1	REAL250005007421	0	33	0.0	-63.71	291.86	-1.92	-65.63
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007422	0	31	0.0	-43.90	280.57	-1.23	-45.13
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007423	0	32	0.0	-66.81	285.00	-2.20	-69.01
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007424	1	34	0.0	-47.47	298.22	-1.86	-49.33
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CSC[NH2+]1	REAL250005007425	1	30	0.0	-45.33	281.40	-1.36	-46.69
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007426	1	35	0.0	-49.80	310.39	-3.56	-53.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007427	0	31	0.0	-44.07	275.78	-1.56	-45.63
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007428	1	37	0.0	-47.49	319.72	-1.08	-48.57
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007429	0	31	0.0	-62.05	276.10	-2.72	-64.77
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC[NH2+]C1	REAL250005007430	0	35	0.0	-57.58	300.52	-0.88	-58.46
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007431	0	31	0.0	-44.97	275.86	-2.57	-47.54
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007432	0	31	0.0	-45.67	275.86	-2.58	-48.25
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007433	0	37	0.0	-44.75	310.96	-1.27	-46.02
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250005007435	1	32	0.0	-51.89	282.41	-2.06	-53.95
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC[NH2+]1	REAL250005007437	0	35	0.0	-47.80	299.80	-0.44	-48.24
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007439	0	32	0.0	-63.62	292.51	-3.06	-66.68
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007440	0	37	0.0	-63.51	314.66	-1.41	-64.92
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007441	0	34	0.0	-65.37	298.17	-1.88	-67.25
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007442	0	34	0.0	-43.50	291.13	-2.02	-45.52
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(F)CC[NH2+]C1	REAL250005007443	0	32	0.0	-57.16	287.07	-1.37	-58.53
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007444	1	31	0.0	-46.99	276.72	-2.61	-49.60
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007445	0	35	0.0	-43.88	301.61	-0.84	-44.72
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007448	0	37	0.0	-68.89	305.15	-1.48	-70.37
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C[NH2+]C1	REAL250005007449	0	32	0.0	-55.80	283.46	-1.68	-57.48
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007450	0	32	0.0	-63.60	291.03	-3.34	-66.94
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007451	0	30	0.0	-45.81	286.32	-0.74	-46.55
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007452	0	37	0.0	-43.20	319.86	0.20	-43.00
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250005007453	0	35	0.0	-48.49	298.33	-0.36	-48.85
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007454	0	34	0.0	-42.38	297.46	-0.73	-43.11
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007455	0	37	0.0	-42.10	318.96	0.04	-42.06
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007456	0	35	0.0	-40.53	309.21	-0.01	-40.54
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007457	0	35	0.0	-64.83	301.21	-0.62	-65.45
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1C[NH2+]CCO1	REAL250005007458	0	33	0.0	-64.58	291.84	-1.92	-66.50
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250005007460	0	35	0.0	-46.41	299.45	-1.54	-47.95
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007461	1	35	0.0	-46.27	309.83	-1.13	-47.40
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1C[NH2+]CCO1	REAL250005007463	0	33	0.0	-63.70	291.86	-1.92	-65.62
[NH3+]C(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CCC1	REAL250005007464	1	35	0.0	-47.98	304.62	-1.27	-49.25
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007465	0	34	0.0	-57.08	297.84	-0.85	-57.93
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007466	0	34	0.0	-43.51	294.63	-0.87	-44.38
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007467	0	32	0.0	-66.03	285.08	-2.19	-68.22
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007468	0	34	0.0	-62.98	292.39	-2.09	-65.07
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007470	0	37	0.0	-66.66	323.44	0.05	-66.61
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CSC[NH2+]1	REAL250005007471	1	30	0.0	-43.42	282.64	-1.36	-44.78
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007472	0	35	0.0	-45.66	296.91	-0.55	-46.21
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007474	0	33	0.0	-44.16	287.95	-4.03	-48.19
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007475	0	35	0.0	-43.65	308.76	-3.46	-47.11
[NH3+]C(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007476	1	32	0.0	-47.26	287.41	-1.74	-49.00
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007477	0	34	0.0	-68.08	297.38	-2.10	-70.18
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007478	0	31	0.0	-44.14	275.78	-1.55	-45.69
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250005007479	0	32	0.0	-49.74	287.04	-0.82	-50.56
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007480	1	37	0.0	-47.47	319.72	-1.08	-48.55
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007483	0	35	0.0	-67.33	301.45	-1.61	-68.94
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC[NH2+]C1	REAL250005007484	0	30	0.0	-65.78	275.91	-1.46	-67.24
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CCC[NH2+]C1	REAL250005007485	0	33	0.0	-64.67	291.10	-0.56	-65.23
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007486	1	32	0.0	-47.13	289.96	-2.08	-49.21
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1CCC[NH2+]C1	REAL250005007489	0	35	0.0	-61.24	299.65	-0.65	-61.89
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007490	0	32	0.0	-74.71	303.23	-2.03	-76.74
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007491	0	35	0.0	-43.90	301.61	-0.83	-44.73
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007492	0	35	0.0	-43.22	302.11	-0.84	-44.06
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007493	1	37	0.0	-48.72	306.39	-1.45	-50.17
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007494	0	35	0.0	-67.63	313.46	-3.22	-70.85
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007495	0	35	0.0	-66.70	309.14	-1.41	-68.11
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007496	0	35	0.0	-70.66	305.85	-1.48	-72.14
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250005007497	0	35	0.0	-53.36	301.03	-1.67	-55.03
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007498	0	37	0.0	-64.28	316.62	-1.07	-65.35
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250005007499	0	35	0.0	-63.85	307.11	-1.16	-65.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007500	0	34	0.0	-54.35	302.13	-0.68	-55.03
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC=CC1	REAL250005007502	1	33	0.0	-50.84	292.67	-1.62	-52.46
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007503	0	31	0.0	-67.90	286.67	-2.57	-70.47
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007504	0	35	0.0	-54.01	314.93	-0.13	-54.14
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007506	0	35	0.0	-62.56	302.56	-1.68	-64.24
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCN3C=NN=N3)C[C@@H]12	REAL250005007507	0	33	0.0	-67.56	297.35	-1.47	-69.03
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007511	0	37	0.0	-43.47	308.05	-1.16	-44.63
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007512	0	37	0.0	-44.00	310.96	-1.26	-45.26
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007514	0	34	0.0	-44.09	294.31	-1.77	-45.86
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007515	0	34	0.0	-44.86	294.31	-1.78	-46.64
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007516	0	35	0.0	-55.18	301.23	-1.62	-56.80
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007519	1	34	0.0	-47.42	298.22	-1.85	-49.27
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007520	0	34	0.0	-70.16	302.55	-2.05	-72.21
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007521	0	35	0.0	-48.14	302.03	-1.16	-49.30
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007522	0	29	0.0	-63.75	269.06	-2.64	-66.39
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC([NH3+])C1	REAL250005007523	0	35	0.0	-66.80	304.27	-1.67	-68.47
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCN3C=NN=N3)C[C@H]12	REAL250005007524	0	33	0.0	-75.57	296.05	-1.46	-77.03
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1C=CC[NH2+]C1	REAL250005007525	0	33	0.0	-59.11	291.32	-0.78	-59.89
CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C[NH2+]1	REAL250005007526	0	35	0.0	-54.49	301.96	-0.69	-55.18
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)CC1	REAL250005007527	1	40	0.0	-46.53	327.36	1.42	-45.11
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)CC1	REAL250005007528	1	40	0.0	-44.37	312.63	1.89	-42.48
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC)CC1	REAL250005007529	0	40	0.0	-42.42	328.09	1.54	-40.88
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CC1	REAL250005007530	0	38	0.0	-40.74	306.65	3.10	-37.64
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC)CC1	REAL250005007531	0	40	0.0	-42.01	328.23	1.61	-40.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CC1	REAL250005007532	0	42	0.0	-68.80	334.01	3.18	-65.62
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250005007533	0	41	0.0	-38.04	323.05	3.89	-34.15
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250005007534	0	39	0.0	-74.10	322.48	1.82	-72.28
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCCC2)CC1	REAL250005007535	0	41	0.0	-51.50	328.40	3.08	-48.42
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250005007536	0	39	0.0	-45.66	319.47	2.49	-43.17
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CC1	REAL250005007538	0	36	0.0	-50.32	304.62	1.59	-48.73
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250005007539	0	39	0.0	-49.14	305.79	3.12	-46.02
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CC1	REAL250005007540	0	42	0.0	-72.37	336.43	3.23	-69.14
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007541	1	38	0.0	-45.82	323.45	1.33	-44.49
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC)CC1	REAL250005007542	0	43	0.0	-42.46	349.58	2.32	-40.14
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC)CC1	REAL250005007543	0	43	0.0	-41.99	349.73	2.39	-39.60
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250005007544	0	41	0.0	-60.53	336.55	3.00	-57.53
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)CC1	REAL250005007545	0	38	0.0	-54.26	312.12	2.59	-51.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250005007546	0	39	0.0	-74.43	318.45	2.84	-71.59
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])CC1	REAL250005007547	0	37	0.0	-68.61	306.31	0.63	-67.98
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+])CC1	REAL250005007548	0	43	0.0	-66.62	336.73	1.45	-65.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CC1	REAL250005007549	0	41	0.0	-59.45	329.20	2.07	-57.38
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)CC1	REAL250005007550	1	41	0.0	-56.56	353.00	2.07	-54.49
C=CCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CC1	REAL250005007551	0	35	0.0	-48.82	293.36	1.39	-47.43
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])CC1	REAL250005007552	0	37	0.0	-61.32	304.64	0.49	-60.83
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CC1	REAL250005007553	0	36	0.0	-80.93	308.43	1.06	-79.87
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)CC1	REAL250005007554	0	38	0.0	-45.68	307.93	2.39	-43.29
C=CCC1(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])CC1	REAL250005007555	0	43	0.0	-64.06	327.54	2.64	-61.42
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CC1	REAL250005007556	1	38	0.0	-51.28	331.48	1.29	-49.99
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)CC1	REAL250005007557	0	41	0.0	-68.04	318.83	2.41	-65.63
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CC1	REAL250005007558	0	42	0.0	-74.11	334.66	4.09	-70.02
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC[NH2+]2)CC1	REAL250005007559	0	41	0.0	-47.62	328.83	3.01	-44.61
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)CC1	REAL250005007560	0	38	0.0	-61.72	316.87	2.34	-59.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250005007561	0	35	0.0	-78.23	299.40	1.08	-77.15
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)CC1	REAL250005007563	0	38	0.0	-70.06	318.78	-0.05	-70.11
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CC1	REAL250005007564	0	38	0.0	-57.37	319.41	1.13	-56.24
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250005007565	0	39	0.0	-86.91	329.48	1.92	-84.99
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CC1	REAL250005007566	1	42	0.0	-50.70	339.11	2.57	-48.13
C=CCC1(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CC1	REAL250005007567	0	40	0.0	-82.47	333.86	4.34	-78.13
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2CC)CC1	REAL250005007568	0	41	0.0	-59.48	336.56	2.59	-56.89
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CC1	REAL250005007569	0	38	0.0	-71.78	310.51	2.05	-69.73
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250005007570	0	38	0.0	-52.59	309.34	2.76	-49.83
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250005007571	0	39	0.0	-56.66	324.31	0.18	-56.48
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CC1	REAL250005007573	0	38	0.0	-40.48	307.14	1.33	-39.15
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007574	0	41	0.0	-68.01	325.72	2.57	-65.44
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005007575	0	41	0.0	-45.61	314.85	2.54	-43.07
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007576	0	41	0.0	-57.30	324.89	2.13	-55.17
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005007577	0	41	0.0	-69.48	326.57	2.65	-66.83
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)CC1	REAL250005007578	0	41	0.0	-64.96	333.04	2.66	-62.30
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CC1	REAL250005007579	0	35	0.0	-56.31	289.53	1.48	-54.83
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CC1	REAL250005007580	0	40	0.0	-36.34	303.83	3.63	-32.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CC1	REAL250005007581	0	42	0.0	-40.21	339.22	4.50	-35.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CC1	REAL250005007582	0	42	0.0	-45.43	335.24	3.53	-41.90
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250005007583	0	39	0.0	-60.13	314.61	1.18	-58.95
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CC1	REAL250005007584	0	36	0.0	-44.32	302.98	2.12	-42.20
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CC1	REAL250005007585	0	42	0.0	-72.92	347.04	3.37	-69.55
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CC1	REAL250005007586	0	36	0.0	-44.24	295.22	1.03	-43.21
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C[NH3+])O2)CC1	REAL250005007588	0	38	0.0	-82.67	330.81	0.98	-81.69
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)CC1	REAL250005007589	0	38	0.0	-45.47	312.12	1.08	-44.39
C=CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250005007590	0	41	0.0	-53.75	339.11	4.41	-49.34
C=CCC1(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CC1	REAL250005007591	0	42	0.0	-59.83	344.22	3.27	-56.56
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250005007592	1	34	0.0	-54.35	294.14	-1.89	-56.24
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250005007593	0	35	0.0	-58.17	301.88	1.62	-56.55
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CC1	REAL250005007594	0	42	0.0	-57.51	332.12	3.63	-53.88
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C=CC)CC1	REAL250005007595	0	42	0.0	-61.38	347.49	3.97	-57.41
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CC1	REAL250005007596	0	36	0.0	-44.64	290.08	2.64	-42.00
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)CC1	REAL250005007597	0	41	0.0	-54.36	326.83	3.48	-50.88
C=CCC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250005007598	0	39	0.0	-73.64	312.52	3.68	-69.96
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250005007599	0	39	0.0	-59.93	301.75	2.90	-57.03
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250005007600	0	39	0.0	-48.88	318.91	2.77	-46.11
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CC1	REAL250005007601	0	35	0.0	-42.46	293.99	1.31	-41.15
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CC1	REAL250005007602	0	38	0.0	-66.64	305.10	2.93	-63.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250005007605	0	38	0.0	-89.05	329.98	2.25	-86.80
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CC1	REAL250005007606	0	38	0.0	-61.90	310.81	2.62	-59.28
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)CC1	REAL250005007607	1	37	0.0	-45.96	303.47	0.42	-45.54
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)CC1	REAL250005007608	1	40	0.0	-44.23	327.80	1.26	-42.97
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC[NH3+])CC1	REAL250005007609	0	37	0.0	-72.33	314.13	0.80	-71.53
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C)CC1	REAL250005007612	0	43	0.0	-41.50	330.35	3.64	-37.86
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250005007614	0	43	0.0	-77.02	357.12	2.37	-74.65
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CC1	REAL250005007616	1	38	0.0	-53.40	298.15	1.99	-51.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250005007617	0	38	0.0	-76.31	328.29	3.09	-73.22
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CC1	REAL250005007618	0	40	0.0	-74.40	335.62	1.58	-72.82
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250005007623	0	41	0.0	-64.38	329.87	2.71	-61.67
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CC1	REAL250005007624	0	36	0.0	-43.14	291.67	2.83	-40.31
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)CC1	REAL250005007625	1	38	0.0	-50.72	313.09	1.45	-49.27
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC)CC1	REAL250005007626	1	40	0.0	-49.00	325.82	1.33	-47.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CC1	REAL250005007627	0	35	0.0	-59.57	293.24	1.13	-58.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CC1	REAL250005007628	0	42	0.0	-65.41	331.05	4.21	-61.20
C=CCC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CC1	REAL250005007629	0	35	0.0	-66.59	308.54	-2.92	-69.51
C=CCC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250005007630	0	40	0.0	-64.58	325.48	-0.21	-64.79
C=CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CC1	REAL250005007631	0	38	0.0	-41.67	324.67	2.95	-38.72
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250005007632	0	41	0.0	-60.33	326.30	1.47	-58.86
C=CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CC1	REAL250005007633	0	38	0.0	-52.87	317.43	3.57	-49.30
C=CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)CC1	REAL250005007635	0	37	0.0	-39.85	310.16	1.90	-37.95
C=CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)CC1	REAL250005007636	0	40	0.0	-52.59	331.72	2.48	-50.11
C=CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CC1	REAL250005007637	0	35	0.0	-39.77	302.98	2.10	-37.67
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CC1	REAL250005007638	0	38	0.0	-41.35	313.38	2.07	-39.28
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC)CC1	REAL250005007639	1	38	0.0	-48.07	325.60	2.10	-45.97
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)CC1	REAL250005007640	1	37	0.0	-44.75	294.48	1.72	-43.03
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CC1	REAL250005007641	0	35	0.0	-42.24	285.56	2.78	-39.46
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CC1	REAL250005007643	0	38	0.0	-41.96	312.19	2.62	-39.34
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)CC1	REAL250005007644	1	38	0.0	-48.35	333.73	1.16	-47.19
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)CC1	REAL250005007645	1	37	0.0	-45.70	290.20	1.29	-44.41
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC)CC1	REAL250005007646	1	40	0.0	-45.28	323.11	1.51	-43.77
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	REAL250005007647	0	36	0.0	-71.03	297.87	2.93	-68.10
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CC1	REAL250005007648	0	38	0.0	-40.25	306.40	3.16	-37.09
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CC1	REAL250005007649	0	36	0.0	-62.91	293.38	1.70	-61.21
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250005007650	0	35	0.0	-66.30	287.40	1.22	-65.08
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC)CC1	REAL250005007651	1	37	0.0	-45.06	310.64	0.77	-44.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250005007652	1	33	0.0	-40.10	288.19	2.19	-37.91
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC)CC1	REAL250005007653	1	38	0.0	-47.25	322.81	-0.93	-48.18
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC)CC1	REAL250005007654	1	40	0.0	-44.93	332.15	1.55	-43.38
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250005007656	0	41	0.0	-67.58	329.72	2.62	-64.96
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CC1	REAL250005007657	0	41	0.0	-55.35	326.63	2.25	-53.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CC1	REAL250005007658	0	41	0.0	-43.70	324.32	3.28	-40.42
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CC1	REAL250005007659	0	38	0.0	-56.20	312.20	1.90	-54.30
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CC[NH2+]C2)CC1	REAL250005007660	0	41	0.0	-51.29	322.91	3.62	-47.67
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250005007662	0	41	0.0	-77.76	328.05	2.68	-75.08
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250005007663	0	41	0.0	-59.68	319.18	2.37	-57.31
C=CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)CC1	REAL250005007664	0	40	0.0	-41.83	323.38	1.36	-40.47
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CC1	REAL250005007666	1	35	0.0	-51.88	280.57	1.57	-50.31
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CC1	REAL250005007668	0	38	0.0	-44.91	308.03	3.19	-41.72
C=CCC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250005007669	0	39	0.0	-41.07	321.09	0.52	-40.55
C=CCC1(S(=O)(=O)[N-]C(=O)COCC[NH3+])CC1	REAL250005007672	0	35	0.0	-63.04	304.93	-0.43	-63.47
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])CC1	REAL250005007673	0	40	0.0	-63.39	326.73	0.98	-62.41
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])CC1	REAL250005007674	0	37	0.0	-65.47	310.60	0.75	-64.72
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC=C)CCC[NH2+]2)CC1	REAL250005007675	0	42	0.0	-48.71	342.29	3.41	-45.30
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250005007676	0	41	0.0	-39.40	315.79	3.54	-35.86
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])CC1	REAL250005007677	0	37	0.0	-40.58	296.37	1.51	-39.07
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250005007679	0	35	0.0	-82.49	312.92	0.34	-82.15
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250005007680	0	39	0.0	-47.54	316.79	2.33	-45.21
C=CCC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250005007681	0	35	0.0	-57.12	288.16	2.04	-55.08
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)CC1	REAL250005007682	0	40	0.0	-62.58	311.46	0.25	-62.33
C=CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CC1	REAL250005007683	0	38	0.0	-41.56	318.07	1.51	-40.05
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250005007686	0	39	0.0	-60.28	326.04	2.31	-57.97
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])CC1	REAL250005007688	0	40	0.0	-69.22	317.58	1.13	-68.09
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250005007689	0	39	0.0	-55.95	317.16	3.45	-52.50
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)CC1	REAL250005007690	0	35	0.0	-55.29	284.84	1.72	-53.57
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)CC1	REAL250005007691	0	35	0.0	-66.98	299.61	-0.67	-67.65
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007692	1	33	0.0	-43.79	298.74	1.89	-41.90
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CC1	REAL250005007693	0	42	0.0	-49.96	336.79	4.50	-45.46
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CC1	REAL250005007694	0	36	0.0	-70.58	320.48	-0.48	-71.06
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)CC1	REAL250005007698	0	42	0.0	-62.55	344.02	0.96	-61.59
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC)CC1	REAL250005007699	1	43	0.0	-44.31	346.02	1.93	-42.38
C=CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)CC1	REAL250005007700	0	40	0.0	-41.08	332.28	2.83	-38.25
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)CC1	REAL250005007701	0	38	0.0	-48.61	307.89	2.10	-46.51
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]CC)CC1	REAL250005007702	0	37	0.0	-40.44	309.92	1.91	-38.53
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC)CC1	REAL250005007703	0	40	0.0	-40.04	331.42	2.67	-37.37
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)CC1	REAL250005007704	0	38	0.0	-38.58	321.63	2.62	-35.96
C=CCC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250005007705	0	39	0.0	-69.83	317.04	2.18	-67.65
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)CC1	REAL250005007706	0	41	0.0	-43.37	323.06	2.62	-40.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CC1	REAL250005007707	0	37	0.0	-84.02	319.77	-0.30	-84.32
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CC1	REAL250005007708	0	38	0.0	-65.16	313.68	2.02	-63.14
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CC1	REAL250005007709	0	36	0.0	-64.14	299.07	1.57	-62.57
C=CCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CC1	REAL250005007711	0	38	0.0	-47.63	313.73	0.93	-46.70
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CC1	REAL250005007712	0	39	0.0	-45.38	318.29	0.46	-44.92
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CC1	REAL250005007713	1	38	0.0	-43.65	322.26	1.51	-42.14
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250005007714	0	41	0.0	-66.73	336.07	2.79	-63.94
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007716	1	41	0.0	-44.78	344.95	2.11	-42.67
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CC1	REAL250005007717	0	36	0.0	-65.37	304.12	0.64	-64.73
C=CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)CC1	REAL250005007718	0	43	0.0	-40.45	336.78	1.84	-38.61
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250005007719	0	41	0.0	-40.48	322.95	3.35	-37.13
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CC1	REAL250005007720	1	38	0.0	-45.92	317.71	1.32	-44.60
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)CC1	REAL250005007721	0	37	0.0	-56.61	310.30	1.78	-54.83
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)CC1	REAL250005007723	0	37	0.0	-41.61	306.65	1.72	-39.89
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CC1	REAL250005007724	0	35	0.0	-67.05	295.37	0.54	-66.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CC1	REAL250005007725	0	41	0.0	-49.77	324.82	2.71	-47.06
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])CC1	REAL250005007726	0	37	0.0	-62.54	304.85	0.53	-62.01
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250005007728	0	38	0.0	-43.99	320.89	2.85	-41.14
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250005007729	0	41	0.0	-71.34	321.40	2.59	-68.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)CC1	REAL250005007730	0	41	0.0	-41.32	325.20	3.67	-37.65
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250005007731	0	41	0.0	-56.58	319.37	3.46	-53.12
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250005007732	0	37	0.0	-68.75	323.84	1.24	-67.51
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)CC1	REAL250005007733	0	40	0.0	-67.14	335.87	2.68	-64.46
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)CC1	REAL250005007736	1	43	0.0	-45.24	349.71	2.07	-43.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250005007737	0	41	0.0	-64.70	334.29	1.60	-63.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CC1	REAL250005007738	0	42	0.0	-61.53	311.44	3.41	-58.12
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)CC1	REAL250005007739	0	43	0.0	-40.43	336.79	1.83	-38.60
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250005007740	1	33	0.0	-43.36	276.91	1.87	-41.49
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)CC1	REAL250005007741	0	38	0.0	-42.87	314.92	1.85	-41.02
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)CC1	REAL250005007743	1	41	0.0	-53.30	319.32	2.73	-50.57
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250005007744	1	39	0.0	-49.06	314.39	0.49	-48.57
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC)CC1	REAL250005007745	0	43	0.0	-41.64	341.40	1.99	-39.65
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CC1	REAL250005007747	0	36	0.0	-40.03	291.54	-0.45	-40.48
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250005007748	1	37	0.0	-50.68	301.90	0.84	-49.84
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)CC1	REAL250005007749	0	38	0.0	-40.81	321.18	-0.83	-41.64
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250005007750	0	39	0.0	-58.59	320.31	2.64	-55.95
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CC1	REAL250005007751	1	35	0.0	-46.43	296.29	0.86	-45.57
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)CC1	REAL250005007752	1	41	0.0	-52.11	326.75	1.47	-50.64
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)CC1	REAL250005007753	0	41	0.0	-60.71	312.13	2.73	-57.98
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)CC1	REAL250005007754	0	37	0.0	-46.70	316.51	-0.84	-47.54
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250005007755	0	37	0.0	-76.67	322.76	0.75	-75.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(OC)C2)CC1	REAL250005007756	1	39	0.0	-49.38	313.23	0.50	-48.88
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250005007757	0	39	0.0	-77.09	323.74	0.78	-76.31
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])CC1	REAL250005007758	0	37	0.0	-68.19	309.84	0.53	-67.66
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CC1	REAL250005007759	0	42	0.0	-61.85	336.80	3.11	-58.74
C=CCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250005007760	0	41	0.0	-60.41	329.42	3.97	-56.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)CC1	REAL250005007761	0	35	0.0	-49.34	298.09	1.49	-47.85
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCCC)CC1	REAL250005007762	1	40	0.0	-45.16	323.83	2.41	-42.75
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250005007764	1	39	0.0	-51.54	322.13	-2.29	-53.83
C=CCC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250005007766	0	37	0.0	-47.19	310.54	-0.12	-47.31
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250005007767	0	38	0.0	-66.84	306.78	1.92	-64.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CC1	REAL250005007768	0	33	0.0	-67.14	288.34	1.16	-65.98
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CC1	REAL250005007770	0	36	0.0	-67.01	303.37	1.98	-65.03
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007771	1	35	0.0	-44.35	302.39	0.54	-43.81
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CC1	REAL250005007773	0	42	0.0	-42.49	318.00	3.20	-39.29
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CC1	REAL250005007775	0	38	0.0	-59.40	308.75	2.92	-56.48
C=CCC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250005007776	0	39	0.0	-70.34	322.57	2.55	-67.79
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CC1	REAL250005007777	0	42	0.0	-64.48	342.23	3.24	-61.24
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CC1	REAL250005007778	0	42	0.0	-46.30	329.67	2.90	-43.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250005007779	0	35	0.0	-51.24	295.56	0.97	-50.27
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CC1	REAL250005007780	0	42	0.0	-41.20	323.45	3.93	-37.27
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)CC1	REAL250005007781	0	41	0.0	-62.24	331.61	3.22	-59.02
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CC1	REAL250005007782	0	42	0.0	-39.44	346.22	3.41	-36.03
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@H](OC)C2)CC1	REAL250005007784	1	39	0.0	-49.73	327.87	-0.54	-50.27
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)CC1	REAL250005007785	0	41	0.0	-42.30	321.04	3.36	-38.94
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)CC1	REAL250005007786	0	41	0.0	-62.06	332.05	3.14	-58.92
C=CCC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250005007787	0	35	0.0	-75.43	315.66	0.59	-74.84
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CC1	REAL250005007788	0	38	0.0	-40.72	306.91	2.70	-38.02
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CC1	REAL250005007789	0	38	0.0	-41.17	318.21	1.58	-39.59
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250005007790	0	38	0.0	-40.61	313.15	3.31	-37.30
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)CC1	REAL250005007791	0	41	0.0	-43.26	326.87	2.74	-40.52
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250005007792	0	35	0.0	-47.91	298.13	1.12	-46.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)CC1	REAL250005007793	0	41	0.0	-44.25	323.29	3.34	-40.91
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)[NH3+])CC1	REAL250005007794	0	37	0.0	-52.13	312.02	0.89	-51.24
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)CC1	REAL250005007795	1	40	0.0	-49.21	318.54	1.15	-48.06
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CC1	REAL250005007796	0	42	0.0	-41.79	341.90	3.04	-38.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250005007797	0	38	0.0	-61.45	316.83	2.26	-59.19
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)CC1	REAL250005007798	0	41	0.0	-45.18	317.94	3.42	-41.76
C=CCC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250005007799	0	38	0.0	-68.33	325.88	-0.59	-68.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250005007800	0	39	0.0	-43.95	322.86	2.72	-41.23
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CC1	REAL250005007801	0	42	0.0	-45.59	321.05	3.96	-41.63
C=CCC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250005007803	0	39	0.0	-69.24	322.40	2.51	-66.73
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])CC1	REAL250005007804	0	38	0.0	-68.02	321.56	1.23	-66.79
C=CCC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2C[C@H]([NH3+])C2)CC1	REAL250005007805	0	41	0.0	-73.31	333.35	2.90	-70.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CC1	REAL250005007806	0	38	0.0	-75.57	316.64	1.26	-74.31
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CC1	REAL250005007807	0	38	0.0	-53.91	309.38	1.01	-52.90
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC)CC1	REAL250005007808	1	37	0.0	-38.83	322.29	0.15	-38.68
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CC1	REAL250005007809	0	42	0.0	-57.17	345.92	2.58	-54.59
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)CC1	REAL250005007810	0	41	0.0	-37.99	333.23	2.99	-35.00
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CC1	REAL250005007811	0	42	0.0	-45.16	326.05	2.36	-42.80
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CC1	REAL250005007812	0	42	0.0	-70.80	335.73	3.40	-67.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CC1	REAL250005007813	0	42	0.0	-57.62	335.06	3.96	-53.66
C=CCC1(S(=O)(=O)[N-]C(=O)CCC([NH3+])CC)CC1	REAL250005007814	0	40	0.0	-64.36	329.05	1.56	-62.80
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CC1	REAL250005007815	0	38	0.0	-64.85	319.53	1.46	-63.39
C=CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC)CC1	REAL250005007816	0	37	0.0	-53.52	314.55	1.94	-51.58
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CC1	REAL250005007817	1	42	0.0	-51.70	335.82	2.21	-49.49
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007818	0	41	0.0	-68.01	325.72	2.57	-65.44
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)CC1	REAL250005007820	0	41	0.0	-55.08	331.73	2.46	-52.62
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005007821	0	41	0.0	-41.56	323.14	3.28	-38.28
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CC1	REAL250005007822	0	41	0.0	-41.60	323.16	3.28	-38.32
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250005007823	0	39	0.0	-50.03	322.37	-0.21	-50.24
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CC1	REAL250005007824	1	36	0.0	-51.37	291.70	2.03	-49.34
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CC1	REAL250005007825	0	34	0.0	-67.44	299.10	0.06	-67.38
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)CC1	REAL250005007826	0	43	0.0	-73.21	340.57	2.23	-70.98
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250005007827	1	41	0.0	-45.35	328.53	1.94	-43.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CC1	REAL250005007829	0	42	0.0	-45.06	333.60	3.46	-41.60
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CC1	REAL250005007830	0	41	0.0	-70.69	330.71	2.27	-68.42
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOCC)CC1	REAL250005007831	1	41	0.0	-47.24	344.67	0.03	-47.21
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005007832	0	41	0.0	-42.34	326.23	3.32	-39.02
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250005007833	0	39	0.0	-68.80	326.19	-0.33	-69.13
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007834	0	38	0.0	-52.96	327.35	2.50	-50.46
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250005007835	0	41	0.0	-66.53	322.76	3.60	-62.93
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)CC1	REAL250005007836	1	43	0.0	-42.50	338.43	2.00	-40.50
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250005007837	0	41	0.0	-68.93	328.06	2.68	-66.25
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250005007840	0	37	0.0	-84.46	325.92	0.33	-84.13
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250005007841	1	34	0.0	-84.74	307.41	-0.43	-85.17
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CC1	REAL250005007842	0	38	0.0	-61.11	314.95	0.93	-60.18
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CC1	REAL250005007843	0	42	0.0	-53.00	332.17	3.82	-49.18
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CC1	REAL250005007844	0	42	0.0	-42.08	317.69	3.18	-38.90
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CC1	REAL250005007845	0	42	0.0	-45.92	338.19	3.11	-42.81
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CC1	REAL250005007847	0	36	0.0	-68.16	302.60	2.06	-66.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CC1	REAL250005007848	1	39	0.0	-54.88	311.76	2.55	-52.33
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)CC1	REAL250005007850	0	43	0.0	-42.00	345.38	2.12	-39.88
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)CC1	REAL250005007851	0	39	0.0	-48.28	309.76	1.98	-46.30
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250005007852	0	35	0.0	-69.65	299.07	-0.52	-70.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250005007852	1	35	0.0	-84.92	302.04	-0.48	-85.40
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250005007853	0	41	0.0	-38.72	330.01	2.91	-35.81
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CC1	REAL250005007854	0	42	0.0	-69.61	335.85	2.87	-66.74
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)CC1	REAL250005007856	0	40	0.0	-41.59	316.27	2.27	-39.32
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)CC1	REAL250005007857	0	40	0.0	-41.81	323.38	1.36	-40.45
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250005007858	0	41	0.0	-38.40	323.07	3.89	-34.51
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)CC1	REAL250005007859	0	39	0.0	-49.24	323.51	2.94	-46.30
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)CC1	REAL250005007860	0	43	0.0	-42.43	345.24	2.05	-40.38
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250005007861	0	41	0.0	-66.74	329.86	2.69	-64.05
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)CC1	REAL250005007863	0	39	0.0	-68.71	317.87	2.88	-65.83
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]C2)CC1	REAL250005007864	0	42	0.0	-69.83	332.83	4.14	-65.69
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CC1	REAL250005007865	0	42	0.0	-62.05	338.39	4.01	-58.04
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250005007866	0	39	0.0	-43.90	306.04	0.25	-43.65
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)CC1	REAL250005007867	0	37	0.0	-42.39	306.59	0.77	-41.62
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)CC1	REAL250005007868	0	37	0.0	-41.88	306.73	0.84	-41.04
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005007869	0	38	0.0	-55.05	313.51	0.91	-54.14
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CC1	REAL250005007870	1	42	0.0	-48.69	332.09	3.50	-45.19
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250005007871	0	37	0.0	-73.50	302.65	0.00	-73.50
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CC1	REAL250005007874	0	42	0.0	-70.65	341.36	3.01	-67.64
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)CC1	REAL250005007876	0	38	0.0	-73.89	325.04	0.61	-73.28
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC)CC1	REAL250005007879	1	37	0.0	-45.13	302.36	1.63	-43.50
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CC1	REAL250005007880	0	41	0.0	-55.45	328.10	2.24	-53.21
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])CC1	REAL250005007881	0	37	0.0	-68.65	310.72	0.62	-68.03
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CC1	REAL250005007882	0	37	0.0	-85.43	319.52	1.39	-84.04
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)CC1	REAL250005007883	0	38	0.0	-48.92	314.45	1.40	-47.52
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250005007884	0	39	0.0	-57.54	309.24	2.12	-55.42
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005007885	0	39	0.0	-68.42	309.02	3.13	-65.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250005007886	0	39	0.0	-69.92	326.03	-0.50	-70.42
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CC1	REAL250005007887	0	42	0.0	-60.57	334.07	2.28	-58.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250005007888	0	39	0.0	-70.09	318.37	2.71	-67.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CC1	REAL250005007889	0	42	0.0	-55.89	323.58	3.54	-52.35
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)CC1	REAL250005007890	0	38	0.0	-67.47	304.71	1.70	-65.77
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250005007891	0	39	0.0	-68.52	318.52	2.71	-65.81
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CC1	REAL250005007892	1	36	0.0	-71.84	315.95	1.55	-70.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CC1	REAL250005007893	0	42	0.0	-69.16	341.35	2.21	-66.95
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CC1	REAL250005007894	0	41	0.0	-55.13	324.97	2.92	-52.21
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250005007895	0	41	0.0	-69.56	328.35	2.64	-66.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250005007896	0	39	0.0	-56.97	306.34	2.88	-54.09
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CC1	REAL250005007897	0	42	0.0	-37.53	313.16	4.47	-33.06
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250005007898	0	39	0.0	-55.96	316.84	3.23	-52.73
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250005007899	0	38	0.0	-75.69	313.30	2.05	-73.64
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250005007900	0	38	0.0	-70.27	323.93	1.23	-69.04
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CC1	REAL250005007901	0	36	0.0	-77.52	294.93	1.85	-75.67
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CC1	REAL250005007902	0	42	0.0	-51.45	330.40	2.73	-48.72
C=CCC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CC1	REAL250005007903	0	36	0.0	-58.91	301.64	1.97	-56.94
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)CC1	REAL250005007905	1	39	0.0	-39.69	310.00	1.61	-38.08
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250005007906	0	39	0.0	-41.90	315.76	2.43	-39.47
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CC1	REAL250005007907	1	42	0.0	-46.44	338.29	2.71	-43.73
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CC1	REAL250005007908	0	38	0.0	-81.61	320.32	0.82	-80.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)CC1	REAL250005007909	0	38	0.0	-57.26	306.93	2.78	-54.48
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C)CC1	REAL250005007910	0	45	0.0	-56.17	347.29	2.08	-54.09
CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)CC1	REAL250005007911	1	39	0.0	-44.31	312.51	0.81	-43.50
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)CC1	REAL250005007912	1	39	0.0	-45.83	309.06	1.15	-44.68
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007913	0	39	0.0	-42.49	313.96	1.21	-41.28
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CC1	REAL250005007914	0	37	0.0	-40.86	299.17	1.62	-39.24
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007915	0	39	0.0	-42.72	312.63	1.14	-41.58
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CC1	REAL250005007916	0	41	0.0	-70.88	324.21	1.64	-69.24
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250005007917	0	40	0.0	-38.55	315.88	2.59	-35.96
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250005007918	0	38	0.0	-74.28	309.48	1.23	-73.05
CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCCC2)CC1	REAL250005007919	0	40	0.0	-52.40	313.94	2.50	-49.90
CCC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250005007920	0	38	0.0	-50.05	303.88	2.07	-47.98
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CC1	REAL250005007922	0	35	0.0	-50.66	289.57	1.07	-49.59
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250005007923	0	38	0.0	-48.85	304.51	1.90	-46.95
CCC1(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CC1	REAL250005007924	0	41	0.0	-67.16	320.70	2.75	-64.41
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007925	1	37	0.0	-46.20	309.18	0.93	-45.27
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007926	0	42	0.0	-42.46	335.46	1.99	-40.47
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])S2)CC1	REAL250005007927	0	34	0.0	-84.37	306.71	0.91	-83.46
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007928	0	42	0.0	-42.69	334.13	1.92	-40.77
CCC1(S(=O)(=O)[N-]C(=O)C(C#N)C2CC[NH2+]CC2)CC1	REAL250005007929	0	41	0.0	-64.31	333.25	2.42	-61.89
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250005007930	0	40	0.0	-61.32	322.28	2.60	-58.72
CCC1(S(=O)(=O)[N-]C(=O)CC2CSCC[NH2+]2)CC1	REAL250005007931	0	38	0.0	-40.38	314.73	2.26	-38.12
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)CC1	REAL250005007932	0	37	0.0	-54.94	299.23	1.25	-53.69
CCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250005007933	0	38	0.0	-75.42	303.07	2.38	-73.04
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007934	0	42	0.0	-51.27	322.18	1.00	-50.27
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2(C)[NH3+])CC1	REAL250005007935	0	43	0.0	-41.69	322.87	1.67	-40.02
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CC1	REAL250005007936	0	40	0.0	-59.24	313.96	1.61	-57.63
CCC1(S(=O)(=O)[N-]C(=O)C2(COC)CC[NH2+]C2)CC1	REAL250005007938	0	41	0.0	-55.75	329.34	0.86	-54.89
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)CC1	REAL250005007939	1	40	0.0	-56.81	338.70	1.67	-55.14
CCC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CC1	REAL250005007940	0	35	0.0	-82.00	294.17	0.67	-81.33
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)CC1	REAL250005007942	0	37	0.0	-45.90	300.50	1.04	-44.86
CCC1(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])CC1	REAL250005007943	0	42	0.0	-60.36	314.32	1.90	-58.46
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C)CC1	REAL250005007944	0	45	0.0	-64.27	332.68	1.89	-62.38
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CC1	REAL250005007945	1	37	0.0	-51.61	317.23	0.89	-50.72
CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)CC1	REAL250005007946	0	40	0.0	-68.99	314.58	1.22	-67.77
CCC1(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CC1	REAL250005007947	0	41	0.0	-73.91	327.15	2.84	-71.07
CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC[NH2+]2)CC1	REAL250005007948	0	40	0.0	-49.84	313.07	2.93	-46.91
CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)CC1	REAL250005007949	0	37	0.0	-62.35	304.60	1.61	-60.74
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250005007950	0	34	0.0	-79.19	298.33	-0.08	-79.27
CCC1(S(=O)(=O)[N-]C(=O)CCSCCC[NH3+])CC1	REAL250005007952	0	40	0.0	-77.79	344.56	1.78	-76.01
CCC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)CC1	REAL250005007953	0	37	0.0	-71.02	303.55	-0.42	-71.44
CCC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CC1	REAL250005007954	0	37	0.0	-57.80	305.49	0.58	-57.22
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250005007955	0	38	0.0	-85.52	314.50	1.29	-84.23
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CC1	REAL250005007956	1	41	0.0	-50.56	326.82	1.83	-48.73
CCC1(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CC1	REAL250005007957	0	39	0.0	-84.30	326.72	3.03	-81.27
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C)CC1	REAL250005007958	0	45	0.0	-47.99	337.76	1.85	-46.14
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007959	0	40	0.0	-59.17	320.81	2.23	-56.94
CCC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CC1	REAL250005007960	0	37	0.0	-65.83	303.22	0.82	-65.01
CCC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250005007961	0	37	0.0	-54.63	303.65	1.55	-53.08
CCC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250005007962	0	38	0.0	-55.26	312.01	-0.96	-56.22
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CC1	REAL250005007964	0	37	0.0	-39.85	293.78	0.74	-39.11
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007965	0	40	0.0	-69.28	317.82	1.18	-68.10
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005007966	0	40	0.0	-46.73	307.67	1.24	-45.49
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007967	0	40	0.0	-57.99	312.00	1.03	-56.96
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCCC[C@H]2[NH3+])CC1	REAL250005007968	0	43	0.0	-47.47	324.74	1.72	-45.75
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005007969	0	40	0.0	-69.72	318.63	1.27	-68.45
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)CC1	REAL250005007970	0	40	0.0	-64.74	318.16	2.26	-62.48
CCC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CC1	REAL250005007972	0	39	0.0	-37.54	306.77	2.43	-35.11
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CC1	REAL250005007973	0	41	0.0	-40.64	331.99	2.99	-37.65
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CC1	REAL250005007974	0	41	0.0	-47.88	324.17	2.31	-45.57
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(OC)C[NH2+]2)CC1	REAL250005007975	0	41	0.0	-50.78	329.82	0.66	-50.12
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250005007976	0	38	0.0	-65.08	305.92	-0.28	-65.36
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CC1	REAL250005007977	0	35	0.0	-43.89	288.02	1.71	-42.18
CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CC1	REAL250005007978	0	41	0.0	-73.75	332.77	2.96	-70.79
CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[NH2+]C[C@@H]2CCO3)CC1	REAL250005007979	0	39	0.0	-57.62	313.52	0.13	-57.49
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCOC2)CC1	REAL250005007980	0	41	0.0	-59.17	316.26	0.35	-58.82
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CC1	REAL250005007981	0	35	0.0	-52.13	284.57	0.00	-52.13
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C[NH3+])O2)CC1	REAL250005007983	0	37	0.0	-82.53	315.91	0.57	-81.96
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)CC1	REAL250005007984	0	37	0.0	-48.28	311.34	0.05	-48.23
CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250005007985	0	40	0.0	-54.09	331.96	3.10	-50.99
CCC1(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CC1	REAL250005007986	0	41	0.0	-60.57	329.53	2.92	-57.65
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250005007987	1	33	0.0	-56.67	288.93	-3.64	-60.31
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250005007988	0	34	0.0	-59.41	294.71	0.32	-59.09
CCC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CC1	REAL250005007989	0	41	0.0	-58.73	319.67	2.54	-56.19
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007990	0	41	0.0	-54.97	332.89	2.77	-52.20
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005007991	0	43	0.0	-72.49	326.13	2.07	-70.42
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CC1	REAL250005007992	0	35	0.0	-41.55	282.48	1.37	-40.18
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)CC1	REAL250005007993	0	40	0.0	-54.58	318.70	2.10	-52.48
CCC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250005007994	0	38	0.0	-74.09	306.23	2.41	-71.68
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250005007995	0	38	0.0	-60.68	297.86	1.70	-58.98
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250005007996	0	38	0.0	-48.81	304.06	2.33	-46.48
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CC1	REAL250005007997	0	37	0.0	-67.28	297.95	1.62	-65.66
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250005008000	0	37	0.0	-89.19	315.85	1.91	-87.28
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CC1	REAL250005008001	0	37	0.0	-62.92	297.75	1.37	-61.55
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)CC1	REAL250005008003	1	39	0.0	-44.67	313.52	0.86	-43.81
CCC1(S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C)CC1	REAL250005008006	0	42	0.0	-41.41	329.78	2.55	-38.86
CCC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250005008008	0	42	0.0	-77.95	342.85	1.97	-75.98
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CC1	REAL250005008010	1	37	0.0	-53.40	297.42	0.61	-52.79
CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2=CC=CC=C2)CC1	REAL250005008011	0	40	0.0	-41.23	330.63	2.69	-38.54
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250005008012	0	37	0.0	-78.36	315.09	1.82	-76.54
CCC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CC1	REAL250005008013	0	39	0.0	-75.18	321.35	1.18	-74.00
CCC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250005008018	0	40	0.0	-64.99	315.61	2.32	-62.67
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CC1	REAL250005008019	0	35	0.0	-43.26	289.08	1.67	-41.59
CCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)CC1	REAL250005008021	1	37	0.0	-49.53	299.01	0.73	-48.80
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008022	1	39	0.0	-49.59	311.81	0.98	-48.61
CCC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CC1	REAL250005008023	0	41	0.0	-67.11	323.99	2.87	-64.24
CCC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CC1	REAL250005008024	0	34	0.0	-67.12	294.27	-3.32	-70.44
CCC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250005008025	0	39	0.0	-64.40	310.57	-0.62	-65.02
CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CC1	REAL250005008026	0	37	0.0	-42.11	310.40	2.55	-39.56
CCC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250005008027	0	40	0.0	-79.46	317.45	1.20	-78.26
CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CC1	REAL250005008028	0	37	0.0	-53.14	310.27	2.26	-50.88
CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)CC1	REAL250005008030	0	39	0.0	-53.21	317.45	2.08	-51.13
CCC1(S(=O)(=O)[N-]C(=O)C2(OC)CC[NH2+]CC2)CC1	REAL250005008031	0	41	0.0	-52.46	311.74	0.60	-51.86
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CC1	REAL250005008032	0	37	0.0	-41.43	297.20	1.74	-39.69
CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC)CC1	REAL250005008033	1	37	0.0	-48.07	318.83	0.76	-47.31
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CC1	REAL250005008035	0	37	0.0	-41.39	298.32	1.56	-39.83
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)CC1	REAL250005008036	1	37	0.0	-48.07	318.83	0.76	-47.31
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008037	1	39	0.0	-45.51	308.92	0.95	-44.56
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	REAL250005008038	0	35	0.0	-72.59	290.52	1.58	-71.01
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CC1	REAL250005008039	0	37	0.0	-40.40	298.46	1.77	-38.63
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]C2)CC1	REAL250005008040	0	43	0.0	-69.39	338.03	3.03	-66.36
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CC1	REAL250005008041	0	35	0.0	-65.39	289.27	0.23	-65.16
CCC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]CC2)CC1	REAL250005008043	0	43	0.0	-72.94	338.03	3.05	-69.89
CCC1(S(=O)(=O)[N-]C(=O)COC2CCC[NH2+]C2)CC1	REAL250005008044	0	41	0.0	-72.02	332.18	1.95	-70.07
CCC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250005008045	1	32	0.0	-39.66	277.66	0.81	-38.85
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC)CC1	REAL250005008046	1	37	0.0	-47.64	308.54	-1.33	-48.97
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008047	1	39	0.0	-45.35	317.87	1.15	-44.20
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250005008049	0	40	0.0	-51.16	314.76	2.21	-48.95
CCC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2=CC=CC=C2)CC1	REAL250005008050	0	40	0.0	-61.17	331.89	2.33	-58.84
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CC1	REAL250005008051	0	40	0.0	-55.39	310.46	1.92	-53.47
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CC1	REAL250005008052	0	40	0.0	-44.12	310.86	2.13	-41.99
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CC1	REAL250005008053	0	37	0.0	-54.74	298.09	1.34	-53.40
CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CC[NH2+]C2)CC1	REAL250005008054	0	40	0.0	-57.95	309.52	2.84	-55.11
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250005008056	0	40	0.0	-78.98	317.78	1.19	-77.79
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250005008057	0	40	0.0	-61.06	311.96	0.84	-60.22
CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)CC1	REAL250005008058	0	39	0.0	-40.95	306.61	1.05	-39.90
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CC1	REAL250005008061	0	37	0.0	-47.87	297.17	1.71	-46.16
CCC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250005008062	0	38	0.0	-40.53	306.19	0.11	-40.42
CCC1(S(=O)(=O)[N-]C(=O)COCC[NH3+])CC1	REAL250005008065	0	34	0.0	-63.59	290.66	-0.83	-64.42
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC(C[NH3+])=N2)CC1	REAL250005008066	1	33	0.0	-83.00	301.34	-1.29	-84.29
CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])CC1	REAL250005008067	0	39	0.0	-64.55	312.72	0.79	-63.76
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC)CC1	REAL250005008070	0	40	0.0	-44.15	335.86	1.60	-42.55
C=CCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCC[NH2+]1	REAL250005008071	0	41	0.0	-48.60	328.46	3.02	-45.58
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250005008073	0	40	0.0	-39.88	309.78	2.06	-37.82
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250005008075	0	34	0.0	-82.34	298.02	-0.07	-82.41
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250005008076	0	38	0.0	-47.40	303.69	1.73	-45.67
CCC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250005008077	0	34	0.0	-58.03	285.58	0.83	-57.20
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)CC1	REAL250005008078	0	39	0.0	-62.87	310.84	-1.07	-63.94
CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CCCO2)CC1	REAL250005008079	0	41	0.0	-43.00	334.80	1.34	-41.66
CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CC1	REAL250005008080	0	37	0.0	-41.60	303.94	1.18	-40.42
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250005008085	0	38	0.0	-60.17	309.10	1.90	-58.27
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])CC1	REAL250005008087	0	39	0.0	-70.00	303.30	0.74	-69.26
CCC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250005008088	0	38	0.0	-57.27	309.69	2.07	-55.20
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)CC1	REAL250005008089	0	34	0.0	-66.80	285.98	-1.13	-67.93
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(F)F)CC1	REAL250005008090	0	37	0.0	-72.48	306.24	1.61	-70.87
CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CC1	REAL250005008091	0	41	0.0	-52.10	330.96	3.24	-48.86
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CC1	REAL250005008092	0	35	0.0	-71.28	306.19	-0.89	-72.17
CCC1(S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C)CC1	REAL250005008096	0	45	0.0	-39.89	343.44	3.32	-36.57
CCC1(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)CC1	REAL250005008097	0	41	0.0	-63.15	329.74	0.57	-62.58
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008098	1	42	0.0	-44.65	331.75	1.53	-43.12
CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)CC1	REAL250005008099	0	39	0.0	-41.52	318.01	2.43	-39.09
CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)CC1	REAL250005008101	0	37	0.0	-48.82	295.42	1.98	-46.84
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008102	0	39	0.0	-40.57	317.09	2.25	-38.32
CCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)CC1	REAL250005008103	0	37	0.0	-38.96	305.59	2.21	-36.75
CCC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250005008105	0	38	0.0	-70.59	309.11	0.80	-69.79
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)CC1	REAL250005008106	0	40	0.0	-43.65	308.01	2.11	-41.54
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CC1	REAL250005008107	0	36	0.0	-86.27	314.65	-1.77	-88.04
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CC1	REAL250005008108	0	37	0.0	-65.60	298.62	1.54	-64.06
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CC1	REAL250005008109	0	35	0.0	-65.94	289.94	0.08	-65.86
CCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CC1	REAL250005008111	0	37	0.0	-47.03	297.64	0.62	-46.41
CCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CC1	REAL250005008112	0	38	0.0	-45.61	303.50	0.06	-45.55
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CC1	REAL250005008114	1	37	0.0	-45.08	306.30	1.16	-43.92
CCC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250005008115	0	40	0.0	-67.44	321.80	2.38	-65.06
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C[NH2+]CC3=C2)CC1	REAL250005008116	0	38	0.0	-83.52	318.18	3.11	-80.41
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008118	1	40	0.0	-45.12	330.67	1.71	-43.41
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CC1	REAL250005008119	0	35	0.0	-65.32	289.22	0.24	-65.08
CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)CC1	REAL250005008120	0	42	0.0	-40.88	322.52	1.45	-39.43
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250005008121	0	40	0.0	-60.84	309.19	1.98	-58.86
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CC1	REAL250005008122	1	37	0.0	-45.99	303.18	0.87	-45.12
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CC1	REAL250005008125	0	40	0.0	-49.51	309.92	2.30	-47.21
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250005008127	0	37	0.0	-43.55	306.59	1.86	-41.69
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250005008128	0	40	0.0	-71.40	308.41	2.01	-69.39
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)CC1	REAL250005008129	0	40	0.0	-41.64	319.25	2.41	-39.23
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250005008130	0	40	0.0	-56.34	308.89	1.92	-54.42
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250005008131	0	36	0.0	-69.94	310.42	-0.01	-69.95
CCC1(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)CC1	REAL250005008132	0	39	0.0	-67.90	321.60	2.28	-65.62
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)[NH3+])C=C2)CC1	REAL250005008133	0	40	0.0	-86.03	333.53	2.65	-83.38
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)CC1	REAL250005008137	1	42	0.0	-45.52	335.43	1.67	-43.85
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250005008138	0	40	0.0	-64.95	319.24	1.09	-63.86
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CC1	REAL250005008139	0	41	0.0	-39.52	314.63	2.73	-36.79
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)CC1	REAL250005008140	0	42	0.0	-40.76	322.52	1.45	-39.31
CCC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)C[NH2+]2)CC1	REAL250005008141	0	43	0.0	-39.55	338.80	2.86	-36.69
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250005008142	1	32	0.0	-42.84	280.30	0.76	-42.08
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)CC1	REAL250005008143	0	37	0.0	-42.67	299.17	1.50	-41.17
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)CC1	REAL250005008145	1	40	0.0	-52.82	317.82	1.28	-51.54
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2(C)C)CC1	REAL250005008146	1	43	0.0	-53.00	326.17	2.07	-50.93
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250005008148	1	38	0.0	-48.78	304.81	-0.98	-49.76
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008149	0	42	0.0	-42.37	325.80	1.52	-40.85
CCC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2CCCC[NH2+]2)CC1	REAL250005008150	0	43	0.0	-59.55	338.11	3.30	-56.25
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC[NH3+])C=C2)CC1	REAL250005008151	0	40	0.0	-91.68	337.36	2.70	-88.98
CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC)CC1	REAL250005008152	1	39	0.0	-54.81	329.55	0.33	-54.48
CCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCCC2)CC1	REAL250005008154	0	43	0.0	-66.07	335.69	2.07	-64.00
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CC1	REAL250005008156	0	35	0.0	-40.72	284.51	-1.80	-42.52
CCC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250005008157	1	36	0.0	-50.80	286.13	0.50	-50.30
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)CC1	REAL250005008158	0	37	0.0	-41.49	305.58	-1.30	-42.79
CCC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250005008159	0	38	0.0	-59.98	305.68	2.23	-57.75
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC)CC1	REAL250005008160	0	39	0.0	-44.30	325.61	0.49	-43.81
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)CC1	REAL250005008161	1	40	0.0	-51.75	311.62	1.47	-50.28
CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)CC1	REAL250005008163	0	40	0.0	-60.40	313.57	1.71	-58.69
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)CC1	REAL250005008164	0	36	0.0	-45.18	306.53	-1.49	-46.67
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(C)C)CC1	REAL250005008165	0	43	0.0	-62.88	322.96	2.32	-60.56
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250005008166	0	36	0.0	-77.29	310.11	0.02	-77.27
CCC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2CCOC2)CC1	REAL250005008168	0	41	0.0	-69.38	316.18	-0.70	-70.08
CCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCCC[NH2+]2)CC1	REAL250005008169	0	43	0.0	-59.19	337.32	3.22	-55.97
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)(C)C2)CC1	REAL250005008170	1	43	0.0	-53.23	336.43	1.54	-51.69
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)OC3)CC1	REAL250005008171	0	39	0.0	-76.52	322.40	-0.89	-77.41
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(OC)C2)CC1	REAL250005008172	1	38	0.0	-50.24	313.50	-0.92	-51.16
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2C[NH3+])CC1	REAL250005008173	0	43	0.0	-59.26	325.06	1.64	-57.62
CCC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])C2CCC2)CC1	REAL250005008174	0	43	0.0	-54.27	335.86	2.25	-52.02
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(F)F)CC1	REAL250005008175	0	37	0.0	-54.20	309.71	1.56	-52.64
CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250005008176	0	38	0.0	-77.21	309.87	-0.11	-77.32
CCC1(S(=O)(=O)[N-]C(=O)C2=C3C[NH2+]CCN3C=N2)CC1	REAL250005008177	0	38	0.0	-75.61	315.46	2.08	-73.53
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CC1	REAL250005008179	0	41	0.0	-61.51	322.07	2.38	-59.13
CCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250005008180	0	40	0.0	-60.60	322.26	2.61	-57.99
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008181	1	39	0.0	-45.05	317.09	1.08	-43.97
CCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCOC2)CC1	REAL250005008184	0	41	0.0	-70.81	326.97	-0.53	-71.34
CCC1(S(=O)(=O)[N-]C(=O)CC[C@]2(C)CCC[NH2+]2)CC1	REAL250005008185	0	43	0.0	-59.07	335.83	2.73	-56.34
CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC(OC)C2)CC1	REAL250005008186	0	41	0.0	-55.68	331.75	0.55	-55.13
CCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250005008187	1	38	0.0	-52.09	307.91	-2.70	-54.79
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C[NH2+]2)CC1	REAL250005008188	0	43	0.0	-39.73	332.14	2.75	-36.98
CCC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250005008190	0	36	0.0	-47.09	295.53	-0.60	-47.69
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250005008191	0	37	0.0	-70.03	299.50	0.54	-69.49
CCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CC1	REAL250005008193	0	35	0.0	-67.63	289.26	1.64	-65.99
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CNN=C32)CC1	REAL250005008195	0	38	0.0	-67.16	315.14	-0.03	-67.19
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CC1	REAL250005008196	0	41	0.0	-82.53	317.61	1.56	-80.97
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CC1	REAL250005008198	0	37	0.0	-62.64	297.78	1.60	-61.04
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CS2)CC1	REAL250005008199	0	34	0.0	-45.99	300.04	0.78	-45.21
CCC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250005008200	0	38	0.0	-70.78	314.67	1.16	-69.62
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CC1	REAL250005008201	0	41	0.0	-61.71	328.39	2.82	-58.89
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CC1	REAL250005008202	0	41	0.0	-46.75	314.06	2.44	-44.31
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2OC)CC1	REAL250005008203	0	41	0.0	-71.23	329.19	1.21	-70.02
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250005008204	0	34	0.0	-52.70	294.43	-0.17	-52.87
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CC1	REAL250005008205	0	41	0.0	-40.55	321.14	2.74	-37.81
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)CC1	REAL250005008206	0	40	0.0	-49.20	312.48	2.12	-47.08
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250005008207	0	43	0.0	-75.29	328.43	1.65	-73.64
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CC1	REAL250005008208	0	41	0.0	-39.60	331.17	2.91	-36.69
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(F)(F)C2)CC1	REAL250005008210	1	37	0.0	-50.15	316.29	1.01	-49.14
CCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@H](OC)C2)CC1	REAL250005008211	1	38	0.0	-49.64	312.73	-1.00	-50.64
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCOC2)CC1	REAL250005008212	1	41	0.0	-45.26	324.20	-0.09	-45.35
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)CC1	REAL250005008213	0	40	0.0	-43.13	308.06	2.34	-40.79
CCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCSC2)CC1	REAL250005008214	0	38	0.0	-41.94	312.08	1.15	-40.79
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)CC1	REAL250005008215	0	40	0.0	-62.62	317.89	2.11	-60.51
CCC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250005008216	0	34	0.0	-76.21	301.39	0.19	-76.02
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CC1	REAL250005008217	0	37	0.0	-41.22	299.77	1.39	-39.83
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CC1	REAL250005008218	0	37	0.0	-41.59	303.94	1.18	-40.41
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250005008219	0	37	0.0	-40.97	305.24	1.92	-39.05
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2(CC)CC2)C[NH2+]C1	REAL250005008220	0	38	0.0	-60.11	311.83	1.47	-58.64
CCC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C2(C)C)CC1	REAL250005008221	0	43	0.0	-61.42	332.50	2.49	-58.93
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)CC1	REAL250005008222	0	40	0.0	-43.34	311.42	2.34	-41.00
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250005008223	0	34	0.0	-49.90	292.79	-0.24	-50.14
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)CC1	REAL250005008224	0	40	0.0	-46.07	311.57	1.95	-44.12
CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)[NH3+])CC1	REAL250005008225	0	36	0.0	-52.94	310.30	-0.26	-53.20
CCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)CC1	REAL250005008226	1	39	0.0	-49.86	304.39	0.78	-49.08
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CC1	REAL250005008227	0	41	0.0	-42.01	326.86	2.53	-39.48
CCC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250005008228	0	37	0.0	-46.46	302.46	1.36	-45.10
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)CC1	REAL250005008229	0	40	0.0	-45.43	310.71	2.09	-43.34
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(C(F)F)C2)CC1	REAL250005008230	1	37	0.0	-49.86	311.92	0.72	-49.14
CCC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250005008231	0	37	0.0	-69.09	311.61	-0.99	-70.08
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250005008232	0	38	0.0	-44.29	307.81	2.21	-42.08
CCC1(S(=O)(=O)[N-]C(=O)C2(C3=CC[NH2+]CC3)CC2)CC1	REAL250005008233	0	42	0.0	-71.10	336.74	3.68	-67.42
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C[NH3+])CC2)CC1	REAL250005008234	0	43	0.0	-83.45	336.05	1.94	-81.51
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCCCC2)CC1	REAL250005008235	1	43	0.0	-50.29	313.05	1.80	-48.49
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CC1	REAL250005008236	0	41	0.0	-44.50	317.69	2.29	-42.21
CCC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250005008238	0	38	0.0	-69.76	314.46	1.12	-68.64
CCC1(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])CC1	REAL250005008239	0	37	0.0	-68.81	307.29	0.83	-67.98
CCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250005008240	0	40	0.0	-74.15	325.47	1.51	-72.64
C#CCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CC[NH2+]CC1	REAL250005008241	0	42	0.0	-58.99	328.72	3.42	-55.57
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CC1	REAL250005008242	0	37	0.0	-76.35	304.37	0.53	-75.82
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CC1	REAL250005008243	0	37	0.0	-54.89	296.66	1.02	-53.87
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC)CC1	REAL250005008244	1	36	0.0	-39.53	306.69	-0.32	-39.85
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CC1	REAL250005008245	0	41	0.0	-54.13	335.46	2.07	-52.06
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)CC1	REAL250005008246	0	40	0.0	-38.19	318.15	2.51	-35.68
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CC1	REAL250005008247	0	41	0.0	-43.64	313.70	2.22	-41.42
CCC1(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CC1	REAL250005008248	0	41	0.0	-69.36	320.71	2.83	-66.53
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CC1	REAL250005008250	0	41	0.0	-58.48	328.34	2.67	-55.81
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008251	0	39	0.0	-65.03	314.78	1.16	-63.87
CCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CC1	REAL250005008252	0	37	0.0	-65.82	304.15	1.00	-64.82
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CC1	REAL250005008253	1	41	0.0	-51.89	321.52	1.81	-50.08
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C[NH3+])C=C2)CC1	REAL250005008254	0	40	0.0	-78.85	338.25	2.50	-76.35
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005008255	0	40	0.0	-69.28	317.82	1.18	-68.10
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)CC1	REAL250005008257	0	40	0.0	-55.63	317.42	2.05	-53.58
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005008258	0	40	0.0	-41.69	320.34	2.12	-39.57
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CC1	REAL250005008259	0	40	0.0	-41.83	319.01	2.05	-39.78
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250005008260	0	38	0.0	-50.67	307.41	-0.64	-51.31
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CC1	REAL250005008261	1	35	0.0	-51.52	290.75	0.38	-51.14
CCC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2C[NH2+]CC3)CC1	REAL250005008262	0	37	0.0	-71.12	311.31	1.28	-69.84
CCC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CC1	REAL250005008263	0	33	0.0	-68.28	284.83	-0.34	-68.62
CCC1(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)CC1	REAL250005008264	0	42	0.0	-72.04	328.07	1.33	-70.71
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC[NH2+]2)CC1	REAL250005008265	0	43	0.0	-58.69	329.12	2.82	-55.87
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250005008266	1	40	0.0	-46.17	318.49	1.57	-44.60
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(C)(C)C2)CC1	REAL250005008267	1	43	0.0	-46.18	343.65	1.94	-44.24
CCC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]CC2)CC1	REAL250005008269	0	40	0.0	-48.79	315.69	1.96	-46.83
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CC1	REAL250005008271	0	41	0.0	-45.23	316.57	3.10	-42.13
CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CC1	REAL250005008272	0	40	0.0	-72.00	318.53	1.14	-70.86
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@@H]2CC[C@H](C3)[NH2+]2)CC1	REAL250005008273	0	42	0.0	-71.95	324.85	3.22	-68.73
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C)CC1	REAL250005008274	1	43	0.0	-47.42	350.67	0.39	-47.03
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008275	1	40	0.0	-47.53	330.40	-0.37	-47.90
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005008276	0	40	0.0	-42.70	320.26	2.05	-40.65
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250005008277	0	38	0.0	-67.99	311.38	-1.06	-69.05
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008278	0	37	0.0	-53.56	313.08	2.10	-51.46
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250005008279	0	40	0.0	-67.31	314.82	2.20	-65.11
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)CC1	REAL250005008280	1	42	0.0	-42.88	325.80	1.57	-41.31
CCC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CC[NH2+]2)CC1	REAL250005008282	0	37	0.0	-43.97	309.77	1.69	-42.28
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250005008283	0	40	0.0	-69.27	317.78	1.19	-68.08
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](C[NH3+])(OC)C2)CC1	REAL250005008284	0	41	0.0	-80.46	329.76	-0.47	-80.93
CCC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]CC2)CC1	REAL250005008286	0	40	0.0	-69.05	322.42	2.30	-66.75
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC([NH3+])CC2)CC1	REAL250005008287	0	43	0.0	-78.71	327.67	1.64	-77.07
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250005008289	0	36	0.0	-84.14	311.02	-0.08	-84.22
CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250005008290	1	33	0.0	-84.41	292.52	-0.83	-85.24
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CC1	REAL250005008291	0	37	0.0	-61.57	300.29	0.31	-61.26
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC(C)(C)C2)CC1	REAL250005008292	0	43	0.0	-50.31	323.29	2.22	-48.09
CCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CC1	REAL250005008293	0	41	0.0	-54.45	320.53	3.26	-51.19
CCC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])CCO2)CC1	REAL250005008294	0	41	0.0	-81.14	329.74	0.47	-80.67
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CC1	REAL250005008295	0	41	0.0	-43.10	309.70	1.87	-41.23
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CC1	REAL250005008296	0	41	0.0	-46.53	320.85	2.74	-43.79
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CC1	REAL250005008298	0	35	0.0	-69.22	295.46	0.75	-68.47
CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CC1	REAL250005008299	1	38	0.0	-56.08	313.67	1.29	-54.79
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(OC)C2)CC1	REAL250005008301	0	41	0.0	-48.77	323.03	0.46	-48.31
CCC1(S(=O)(=O)[N-]C(=O)CC2COC(C[NH3+])C2)CC1	REAL250005008302	0	41	0.0	-73.76	331.70	-0.22	-73.98
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)CC1	REAL250005008303	0	42	0.0	-42.73	329.78	1.65	-41.08
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)CC1	REAL250005008304	0	38	0.0	-49.01	304.26	0.81	-48.20
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250005008305	0	34	0.0	-70.36	296.77	-1.95	-72.31
CCC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250005008305	1	34	0.0	-86.93	296.67	-1.93	-88.86
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250005008306	0	40	0.0	-38.35	315.11	2.50	-35.85
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CC1	REAL250005008307	0	41	0.0	-71.00	321.79	2.26	-68.74
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)CC1	REAL250005008309	0	39	0.0	-40.85	306.20	1.07	-39.78
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)CC1	REAL250005008310	0	39	0.0	-41.06	305.28	0.98	-40.08
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250005008311	0	40	0.0	-38.54	315.13	2.50	-36.04
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)CC1	REAL250005008312	0	38	0.0	-47.63	310.60	1.67	-45.96
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)CC1	REAL250005008314	0	42	0.0	-43.81	329.73	1.60	-42.21
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250005008315	0	40	0.0	-67.60	315.58	2.30	-65.30
CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)CC1	REAL250005008317	0	38	0.0	-67.73	307.71	2.01	-65.72
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]C2)CC1	REAL250005008318	0	41	0.0	-57.51	327.69	2.46	-55.05
CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC[NH2+]C2)CC1	REAL250005008319	0	43	0.0	-45.86	320.20	3.20	-42.66
CCC1(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CC1	REAL250005008320	0	41	0.0	-62.94	326.44	3.22	-59.72
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250005008321	0	38	0.0	-44.68	298.89	-1.06	-45.74
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005008322	0	37	0.0	-56.33	298.89	0.50	-55.83
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC[NH2+]C2)CC1	REAL250005008323	0	43	0.0	-68.98	329.96	2.35	-66.63
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CC1	REAL250005008324	1	41	0.0	-49.40	326.15	2.09	-47.31
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCSCC2)CC1	REAL250005008325	1	38	0.0	-44.04	303.87	1.96	-42.08
CCC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250005008326	0	36	0.0	-75.40	300.65	-1.65	-77.05
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CC1	REAL250005008329	0	41	0.0	-71.32	327.09	2.61	-68.71
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])S2)CC1	REAL250005008330	1	33	0.0	-80.14	301.78	-1.04	-81.18
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)CC1	REAL250005008331	0	37	0.0	-72.26	315.08	-0.03	-72.29
CCC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C)CC1	REAL250005008332	0	45	0.0	-51.76	339.16	2.08	-49.68
CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CC1	REAL250005008335	0	40	0.0	-56.53	313.47	1.83	-54.70
CCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])CC1	REAL250005008336	0	36	0.0	-69.49	296.45	0.23	-69.26
CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CC1	REAL250005008337	0	36	0.0	-87.72	314.03	-0.06	-87.78
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)CC1	REAL250005008338	0	37	0.0	-49.19	298.54	1.08	-48.11
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2=CC=CN=C2)CC1	REAL250005008339	0	39	0.0	-42.61	325.52	0.90	-41.71
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250005008340	0	38	0.0	-58.60	305.19	0.90	-57.70
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005008341	0	38	0.0	-69.55	304.11	1.89	-67.66
CCC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250005008342	0	38	0.0	-69.16	310.01	-1.10	-70.26
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])CCO2)CC1	REAL250005008343	0	41	0.0	-73.48	323.42	-0.58	-74.06
CCC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CC1	REAL250005008344	0	41	0.0	-61.03	319.04	1.80	-59.23
CCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250005008345	0	38	0.0	-70.68	304.07	2.30	-68.38
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CC1	REAL250005008346	0	41	0.0	-57.06	320.22	2.52	-54.54
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)CC1	REAL250005008347	0	37	0.0	-68.39	301.73	0.54	-67.85
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250005008348	0	38	0.0	-70.90	312.13	1.21	-69.69
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CO[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005008349	0	39	0.0	-54.04	308.74	-0.01	-54.05
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)(C)O2)CC1	REAL250005008350	0	41	0.0	-65.99	324.25	1.53	-64.46
CCC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CC1	REAL250005008351	1	35	0.0	-71.64	301.03	1.15	-70.49
CCC1(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CC1	REAL250005008352	0	41	0.0	-70.04	326.72	1.80	-68.24
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CC1	REAL250005008353	0	40	0.0	-55.04	313.08	1.98	-53.06
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)(C)CO2)CC1	REAL250005008354	0	41	0.0	-61.48	326.45	1.52	-59.96
CCC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250005008355	0	40	0.0	-65.19	320.54	1.41	-63.78
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250005008356	0	38	0.0	-61.41	305.56	1.83	-59.58
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CC1	REAL250005008357	0	41	0.0	-72.26	313.68	2.67	-69.59
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250005008358	0	38	0.0	-57.31	309.73	1.78	-55.53
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(C)C)CC1	REAL250005008359	0	43	0.0	-63.46	333.47	2.42	-61.04
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250005008360	0	37	0.0	-76.92	305.79	0.69	-76.23
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250005008361	0	37	0.0	-70.92	308.71	0.75	-70.17
CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CC1	REAL250005008362	0	35	0.0	-77.99	294.22	0.78	-77.21
CCC1(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CC1	REAL250005008363	0	41	0.0	-52.63	319.12	1.62	-51.01
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCOC2)CC1	REAL250005008364	1	41	0.0	-49.03	323.87	0.02	-49.01
CCC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CC1	REAL250005008365	0	35	0.0	-59.50	289.36	1.22	-58.28
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)CC1	REAL250005008367	1	38	0.0	-40.30	307.23	0.14	-40.16
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250005008368	0	38	0.0	-41.97	301.59	2.09	-39.88
CCC1(S(=O)(=O)[N-]C(=O)C2CC(OC)CC[NH2+]2)CC1	REAL250005008369	0	41	0.0	-44.79	323.35	0.36	-44.43
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2(CC)CC2)C1	REAL250005008370	0	41	0.0	-41.82	334.26	0.87	-40.95
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CC1	REAL250005008371	1	41	0.0	-46.76	326.41	2.19	-44.57
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CC1	REAL250005008372	0	37	0.0	-82.82	319.64	-0.27	-83.09
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)CC1	REAL250005008373	0	37	0.0	-56.97	298.57	1.42	-55.55
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005008374	1	45	0.0	-44.71	349.50	-0.66	-45.37
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005008375	1	45	0.0	-45.07	349.22	-0.67	-45.74
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008376	0	45	0.0	-43.01	349.65	-0.32	-43.33
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005008377	0	43	0.0	-40.99	334.92	0.33	-40.66
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008378	0	45	0.0	-42.47	349.66	-0.32	-42.79
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005008379	0	41	0.0	-49.18	325.23	-0.22	-49.40
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008380	1	43	0.0	-46.47	344.88	-0.59	-47.06
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005008381	0	43	0.0	-57.06	330.87	-0.15	-57.21
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005008382	0	42	0.0	-68.96	327.73	-1.30	-70.26
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005008383	0	40	0.0	-49.54	322.18	-1.43	-50.97
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005008384	0	42	0.0	-42.15	322.74	-1.26	-43.41
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005008385	0	41	0.0	-80.41	329.86	-0.87	-81.28
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005008386	0	43	0.0	-46.21	336.72	-0.44	-46.65
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)C1	REAL250005008387	0	43	0.0	-60.52	339.93	0.28	-60.24
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008388	0	43	0.0	-70.47	340.24	-1.98	-72.45
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005008389	0	43	0.0	-60.37	340.83	-0.72	-61.09
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005008390	0	43	0.0	-72.21	340.10	-0.72	-72.93
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005008391	0	43	0.0	-39.32	330.68	-0.69	-40.01
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005008392	0	40	0.0	-58.02	318.95	-1.33	-59.35
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005008393	0	41	0.0	-44.80	320.71	-0.10	-44.90
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005008394	0	41	0.0	-46.17	321.82	-1.57	-47.74
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005008395	0	41	0.0	-45.75	319.28	-0.19	-45.94
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005008396	0	40	0.0	-42.21	315.41	-0.48	-42.69
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005008397	0	43	0.0	-66.88	333.65	0.09	-66.79
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005008398	0	39	0.0	-67.09	314.06	-1.91	-69.00
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005008399	0	43	0.0	-62.08	333.50	0.05	-62.03
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005008400	1	36	0.0	-46.47	292.11	-2.73	-49.20
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005008401	1	42	0.0	-45.45	325.77	-1.31	-46.76
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005008402	1	45	0.0	-46.84	348.26	-0.40	-47.24
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005008403	0	42	0.0	-72.49	335.56	-1.12	-73.61
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008405	1	39	0.0	-45.27	310.57	-1.92	-47.19
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008407	0	36	0.0	-43.70	292.74	-1.39	-45.09
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005008409	1	43	0.0	-52.68	334.46	-0.85	-53.53
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005008410	0	45	0.0	-74.54	357.05	-0.34	-74.88
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008412	0	39	0.0	-56.34	314.29	-0.83	-57.17
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005008413	0	41	0.0	-43.37	324.79	0.14	-43.23
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005008414	1	43	0.0	-48.55	336.54	-0.36	-48.91
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005008415	0	39	0.0	-43.26	309.70	-1.89	-45.15
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008416	1	45	0.0	-48.25	347.25	-0.59	-48.84
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005008417	0	40	0.0	-55.77	314.79	-0.70	-56.47
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005008418	0	40	0.0	-66.91	329.97	-4.85	-71.76
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005008419	0	43	0.0	-42.13	346.09	1.02	-41.11
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005008420	0	43	0.0	-52.92	345.96	0.73	-52.19
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005008421	0	42	0.0	-40.33	331.60	-0.02	-40.35
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005008422	0	45	0.0	-53.02	353.15	0.55	-52.47
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005008423	0	40	0.0	-40.29	324.40	0.17	-40.12
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005008424	1	36	0.0	-46.36	291.71	-2.66	-49.02
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005008425	0	43	0.0	-40.80	333.61	0.35	-40.45
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008426	0	39	0.0	-42.61	309.63	-0.85	-43.46
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005008427	1	42	0.0	-45.06	326.68	-0.98	-46.04
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005008428	0	40	0.0	-42.58	314.74	-0.48	-43.06
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005008429	0	43	0.0	-41.00	333.61	0.35	-40.65
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005008430	1	36	0.0	-46.44	291.73	-2.66	-49.10
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005008431	1	42	0.0	-46.05	325.37	-1.32	-47.37
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008432	1	45	0.0	-45.67	344.69	-0.34	-46.01
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005008433	0	41	0.0	-71.67	327.54	0.13	-71.54
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005008434	0	43	0.0	-40.52	335.16	0.39	-40.13
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005008435	0	41	0.0	-65.12	325.71	-1.22	-66.34
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008436	0	39	0.0	-42.27	314.42	-0.53	-42.80
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005008437	0	40	0.0	-66.61	318.89	-1.50	-68.11
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008438	1	42	0.0	-45.29	332.07	-1.16	-46.45
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005008439	1	38	0.0	-41.43	316.51	-0.67	-42.10
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008440	1	43	0.0	-47.94	344.24	-2.86	-50.80
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008441	0	39	0.0	-42.58	309.64	-0.87	-43.45
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008442	1	45	0.0	-45.70	353.56	-0.38	-46.08
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005008443	0	39	0.0	-62.03	309.96	-2.02	-64.05
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005008444	0	43	0.0	-56.57	334.18	-0.19	-56.76
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005008445	0	39	0.0	-43.79	309.70	-1.88	-45.67
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005008446	0	39	0.0	-43.26	309.70	-1.89	-45.15
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005008447	0	45	0.0	-40.90	341.90	-0.47	-41.37
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005008448	1	40	0.0	-51.71	316.29	-1.38	-53.09
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005008450	0	43	0.0	-47.11	333.65	0.26	-46.85
COC(C)(C)CCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005008452	0	40	0.0	-63.02	326.35	-2.36	-65.38
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005008453	0	45	0.0	-64.07	348.42	-0.74	-64.81
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005008454	0	42	0.0	-65.50	332.03	-1.18	-66.68
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005008455	0	42	0.0	-40.55	325.00	-1.31	-41.86
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005008456	0	40	0.0	-57.42	321.57	-0.66	-58.08
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008457	1	39	0.0	-44.87	310.57	-1.92	-46.79
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005008458	0	43	0.0	-41.29	335.45	-0.14	-41.43
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005008460	0	45	0.0	-69.81	339.00	-0.78	-70.59
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005008461	0	40	0.0	-55.22	317.31	-0.99	-56.21
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008462	0	40	0.0	-63.50	324.88	-2.63	-66.13
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008463	0	38	0.0	-44.19	320.17	-0.04	-44.23
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005008464	0	45	0.0	-41.62	353.71	0.90	-40.72
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)CCC1	REAL250005008465	0	43	0.0	-49.14	332.18	0.34	-48.80
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008466	0	42	0.0	-41.03	331.30	-0.03	-41.06
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008467	0	45	0.0	-40.61	352.79	0.75	-39.86
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005008468	0	43	0.0	-38.98	341.29	0.69	-38.29
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005008469	0	43	0.0	-65.31	335.07	0.09	-65.22
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005008470	0	41	0.0	-64.42	325.70	-1.22	-65.64
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005008471	0	43	0.0	-44.03	333.29	-0.83	-44.86
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005008472	1	43	0.0	-45.46	342.00	-0.37	-45.83
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005008473	0	41	0.0	-65.13	325.71	-1.22	-66.35
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005008474	1	43	0.0	-45.93	338.46	-0.58	-46.51
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008475	0	42	0.0	-57.26	331.69	-0.15	-57.41
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008476	0	42	0.0	-42.14	328.43	-0.19	-42.33
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005008477	0	40	0.0	-67.18	318.93	-1.50	-68.68
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005008478	0	42	0.0	-63.24	326.24	-1.40	-64.64
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008479	0	45	0.0	-67.38	357.29	0.75	-66.63
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005008480	1	38	0.0	-40.46	316.72	-0.64	-41.10
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005008481	0	43	0.0	-44.27	330.57	0.14	-44.13
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005008483	0	41	0.0	-39.43	321.82	-3.32	-42.75
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008484	0	43	0.0	-41.25	342.61	-2.76	-44.01
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005008485	1	40	0.0	-45.25	321.26	-1.03	-46.28
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005008486	0	42	0.0	-68.78	331.21	-1.40	-70.18
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008487	0	39	0.0	-42.58	309.63	-0.85	-43.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)CC1	REAL250005008488	0	40	0.0	-49.47	322.54	-0.37	-49.84
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008489	1	45	0.0	-45.32	353.56	-0.38	-45.70
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005008491	0	43	0.0	-68.21	335.29	-0.92	-69.13
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005008492	0	38	0.0	-66.89	309.76	-0.77	-67.66
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005008493	0	41	0.0	-66.23	324.96	0.12	-66.11
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008494	1	40	0.0	-43.06	324.88	-1.40	-44.46
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005008497	0	43	0.0	-58.46	333.65	0.05	-58.41
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005008498	0	40	0.0	-75.44	337.09	-1.33	-76.77
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005008499	0	43	0.0	-41.31	335.45	-0.14	-41.45
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005008500	0	43	0.0	-41.89	335.96	-0.15	-42.04
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005008501	1	45	0.0	-48.53	340.25	-0.74	-49.27
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005008502	0	43	0.0	-68.43	347.31	-2.52	-70.95
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005008503	0	43	0.0	-67.80	342.99	-0.70	-68.50
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005008504	0	43	0.0	-70.16	339.69	-0.79	-70.95
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005008505	0	43	0.0	-54.92	334.88	-0.97	-55.89
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008506	0	45	0.0	-64.31	350.47	-0.37	-64.68
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005008507	0	43	0.0	-64.89	340.95	-0.47	-65.36
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008508	0	42	0.0	-53.89	335.98	0.02	-53.87
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005008510	1	41	0.0	-51.03	326.52	-0.92	-51.95
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005008511	0	39	0.0	-66.96	320.52	-1.87	-68.83
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008512	0	43	0.0	-53.47	348.78	0.57	-52.90
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005008514	0	43	0.0	-60.34	336.41	-0.99	-61.33
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005008515	0	41	0.0	-69.21	331.18	-0.77	-69.98
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005008519	0	45	0.0	-40.92	341.90	-0.47	-41.39
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005008520	0	45	0.0	-41.50	342.31	-0.48	-41.98
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008522	0	42	0.0	-42.99	328.16	-1.08	-44.07
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008523	0	42	0.0	-42.38	328.15	-1.08	-43.46
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005008524	0	43	0.0	-60.32	334.40	-0.85	-61.17
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008527	1	42	0.0	-45.32	332.06	-1.16	-46.48
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005008528	0	42	0.0	-69.99	336.40	-1.34	-71.33
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005008529	0	43	0.0	-49.63	335.88	-0.47	-50.10
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005008530	0	37	0.0	-64.03	302.91	-1.95	-65.98
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005008531	0	43	0.0	-68.84	337.49	-1.00	-69.84
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005008532	0	41	0.0	-76.99	329.91	-0.75	-77.74
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005008533	0	41	0.0	-59.15	325.13	-0.07	-59.22
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005008534	0	43	0.0	-58.39	336.11	0.01	-58.38
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C(N)=NO1	REAL250005008535	1	37	0.0	-42.95	308.54	-2.38	-45.33
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C(N)=NO1	REAL250005008536	1	37	0.0	-43.92	307.58	-2.12	-46.04
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008537	0	37	0.0	-41.16	307.89	-1.97	-43.13
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C(N)=NO1	REAL250005008538	0	35	0.0	-38.53	294.50	-1.42	-39.95
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008539	0	37	0.0	-40.48	307.87	-1.97	-42.45
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C(N)=NO1	REAL250005008540	0	33	0.0	-43.70	284.55	-1.96	-45.66
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008541	1	35	0.0	-43.69	303.11	-2.29	-45.98
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C(N)=NO1	REAL250005008542	0	35	0.0	-53.36	290.19	-1.84	-55.20
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C(N)=NO1	REAL250005008543	0	34	0.0	-64.17	285.96	-2.95	-67.12
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C(N)=NO1	REAL250005008544	0	32	0.0	-46.30	281.50	-3.12	-49.42
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C(N)=NO1	REAL250005008545	0	34	0.0	-57.74	280.67	-3.18	-60.92
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C(N)=NO1	REAL250005008546	0	33	0.0	-73.18	288.09	-2.57	-75.75
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C(N)=NO1	REAL250005008547	0	35	0.0	-42.96	294.90	-2.12	-45.08
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)C1	REAL250005008548	0	35	0.0	-55.93	299.23	-1.44	-57.37
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008549	0	35	0.0	-65.04	298.50	-3.56	-68.60
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C(N)=NO1	REAL250005008550	0	35	0.0	-57.15	299.99	-2.34	-59.49
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C(N)=NO1	REAL250005008551	0	35	0.0	-66.84	298.31	-2.41	-69.25
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C(N)=NO1	REAL250005008552	0	35	0.0	-37.24	288.92	-2.36	-39.60
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C(N)=NO1	REAL250005008553	0	32	0.0	-54.64	277.17	-2.96	-57.60
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C(N)=NO1	REAL250005008554	0	33	0.0	-40.91	284.54	-1.48	-42.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C(N)=NO1	REAL250005008555	0	33	0.0	-45.48	281.77	-3.18	-48.66
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C(N)=NO1	REAL250005008556	0	33	0.0	-39.11	276.91	-1.67	-40.78
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C(N)=NO1	REAL250005008557	0	32	0.0	-39.44	274.03	-2.20	-41.64
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C(N)=NO1	REAL250005008558	0	35	0.0	-61.04	291.87	-1.60	-62.64
CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C(N)=NO1	REAL250005008561	0	31	0.0	-62.31	272.28	-3.60	-65.91
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C(N)=NO1	REAL250005008562	0	35	0.0	-55.56	292.83	-1.64	-57.20
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C(N)=NO1	REAL250005008563	1	34	0.0	-43.55	283.60	-3.02	-46.57
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C(N)=NO1	REAL250005008564	1	37	0.0	-44.80	306.49	-2.10	-46.90
CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C(N)=NO1	REAL250005008565	0	34	0.0	-66.93	293.78	-2.81	-69.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008567	1	31	0.0	-42.49	269.88	-3.63	-46.12
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C(N)=NO1	REAL250005008571	1	35	0.0	-46.43	293.77	-2.55	-48.98
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C(N)=NO1	REAL250005008572	0	37	0.0	-68.49	315.28	-2.03	-70.52
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008574	0	31	0.0	-52.37	272.52	-2.52	-54.89
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C(N)=NO1	REAL250005008575	0	33	0.0	-40.20	283.00	-1.54	-41.74
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C(N)=NO1	REAL250005008576	1	35	0.0	-44.11	295.86	-2.08	-46.19
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C(N)=NO1	REAL250005008577	0	31	0.0	-41.82	267.94	-3.54	-45.36
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008578	1	37	0.0	-43.20	305.47	-2.29	-45.49
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C(N)=NO1	REAL250005008579	0	32	0.0	-54.41	275.09	-2.42	-56.83
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C(N)=NO1	REAL250005008580	0	32	0.0	-62.58	288.20	-6.53	-69.11
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C(N)=NO1	REAL250005008581	0	35	0.0	-39.74	304.31	-0.67	-40.41
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C(N)=NO1	REAL250005008582	0	35	0.0	-49.02	304.18	-0.96	-49.98
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C(N)=NO1	REAL250005008583	0	34	0.0	-37.73	289.82	-1.70	-39.43
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C(N)=NO1	REAL250005008584	0	37	0.0	-49.23	311.38	-1.14	-50.37
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C(N)=NO1	REAL250005008585	0	32	0.0	-37.73	282.63	-1.50	-39.23
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C(N)=NO1	REAL250005008586	0	35	0.0	-38.35	292.92	-1.38	-39.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008587	0	31	0.0	-39.90	268.94	-2.57	-42.47
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C(N)=NO1	REAL250005008588	1	34	0.0	-43.46	285.09	-3.02	-46.48
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C(N)=NO1	REAL250005008589	0	32	0.0	-40.17	275.86	-2.28	-42.45
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C(N)=NO1	REAL250005008590	0	35	0.0	-38.86	292.32	-1.42	-40.28
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C(N)=NO1	REAL250005008591	1	34	0.0	-42.65	286.00	-2.70	-45.35
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008592	1	37	0.0	-42.78	304.01	-2.07	-44.85
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C(N)=NO1	REAL250005008593	0	33	0.0	-65.54	285.88	-1.58	-67.12
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C(N)=NO1	REAL250005008594	0	35	0.0	-37.58	294.48	-1.31	-38.89
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C(N)=NO1	REAL250005008595	0	33	0.0	-58.61	283.92	-2.79	-61.40
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008596	0	31	0.0	-39.70	272.65	-2.21	-41.91
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C(N)=NO1	REAL250005008597	0	32	0.0	-61.93	277.10	-3.18	-65.11
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008598	1	34	0.0	-42.98	290.30	-2.85	-45.83
CC1=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C(N)=NO1	REAL250005008599	1	30	0.0	-39.05	275.81	-2.36	-41.41
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008600	1	35	0.0	-45.10	302.47	-4.55	-49.65
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008601	0	31	0.0	-39.96	267.85	-2.55	-42.51
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008602	1	37	0.0	-42.96	311.80	-2.07	-45.03
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C(N)=NO1	REAL250005008603	0	31	0.0	-58.08	268.18	-3.71	-61.79
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C(N)=NO1	REAL250005008604	0	35	0.0	-51.00	293.13	-1.89	-52.89
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(N)=NO1	REAL250005008605	0	31	0.0	-41.82	267.94	-3.54	-45.36
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(N)=NO1	REAL250005008606	0	31	0.0	-41.20	267.94	-3.54	-44.74
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C(N)=NO1	REAL250005008607	0	37	0.0	-40.17	303.04	-2.22	-42.39
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C(N)=NO1	REAL250005008609	1	32	0.0	-45.67	274.47	-3.05	-48.72
CC1=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)C(N)=NO1	REAL250005008610	1	33	0.0	-38.52	284.10	-3.77	-42.29
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C(N)=NO1	REAL250005008611	0	35	0.0	-41.89	293.40	-1.63	-43.52
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)C(N)=NO1	REAL250005008612	1	33	0.0	-38.42	284.11	-3.76	-42.18
CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C(N)=NO1	REAL250005008613	0	32	0.0	-58.49	284.59	-3.92	-62.41
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C(N)=NO1	REAL250005008614	0	37	0.0	-58.52	306.74	-2.40	-60.92
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C(N)=NO1	REAL250005008615	0	34	0.0	-60.42	290.25	-2.87	-63.29
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C(N)=NO1	REAL250005008616	0	34	0.0	-38.87	283.21	-2.90	-41.77
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C(N)=NO1	REAL250005008617	0	32	0.0	-54.42	280.89	-2.36	-56.78
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008618	1	31	0.0	-42.94	269.88	-3.63	-46.57
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C(N)=NO1	REAL250005008619	0	35	0.0	-39.40	293.67	-1.80	-41.20
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C(N)=NO1	REAL250005008622	0	37	0.0	-64.82	297.23	-2.38	-67.20
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C(N)=NO1	REAL250005008623	0	32	0.0	-51.19	275.54	-2.66	-53.85
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008624	0	32	0.0	-58.46	284.30	-4.21	-62.67
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008625	0	30	0.0	-41.72	278.40	-1.72	-43.44
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C(N)=NO1	REAL250005008626	0	37	0.0	-39.22	311.94	-0.78	-40.00
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CCC1	REAL250005008627	0	35	0.0	-43.86	290.39	-1.35	-45.21
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008628	0	34	0.0	-38.33	289.53	-1.72	-40.05
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008629	0	37	0.0	-38.03	311.03	-0.95	-38.98
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C(N)=NO1	REAL250005008630	0	35	0.0	-36.23	299.52	-1.01	-37.24
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C(N)=NO1	REAL250005008631	0	35	0.0	-60.52	294.41	-1.59	-62.11
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C(N)=NO1	REAL250005008632	0	33	0.0	-58.57	283.91	-2.78	-61.35
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C(N)=NO1	REAL250005008634	0	35	0.0	-42.48	293.84	-2.45	-44.93
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C(N)=NO1	REAL250005008635	1	35	0.0	-43.49	300.24	-2.06	-45.55
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C(N)=NO1	REAL250005008637	0	33	0.0	-59.63	283.95	-2.80	-62.43
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C(N)=NO1	REAL250005008638	1	35	0.0	-44.24	296.68	-2.28	-46.52
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008639	0	34	0.0	-53.18	289.91	-1.83	-55.01
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008640	0	34	0.0	-40.68	284.11	-1.86	-42.54
CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C(N)=NO1	REAL250005008641	0	32	0.0	-61.99	278.24	-3.22	-65.21
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C(N)=NO1	REAL250005008642	0	34	0.0	-59.05	284.47	-3.10	-62.15
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008644	0	37	0.0	-61.87	315.52	-0.93	-62.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C(N)=NO1	REAL250005008645	1	30	0.0	-37.69	274.56	-2.40	-40.09
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C(N)=NO1	REAL250005008646	0	35	0.0	-40.35	294.81	-1.66	-42.01
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C(N)=NO1	REAL250005008648	0	33	0.0	-38.03	279.98	-4.95	-42.98
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008649	0	35	0.0	-39.15	300.82	-4.41	-43.56
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C(N)=NO1	REAL250005008650	1	32	0.0	-43.39	280.58	-2.75	-46.14
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C(N)=NO1	REAL250005008651	0	34	0.0	-63.96	289.46	-3.09	-67.05
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008652	0	31	0.0	-39.98	268.94	-2.59	-42.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CC1	REAL250005008653	0	32	0.0	-44.90	281.86	-2.09	-46.99
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008654	1	37	0.0	-43.53	312.88	-2.09	-45.62
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C(N)=NO1	REAL250005008657	0	35	0.0	-63.81	295.42	-2.57	-66.38
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C(N)=NO1	REAL250005008658	0	30	0.0	-60.75	267.98	-2.48	-63.23
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C(N)=NO1	REAL250005008659	0	33	0.0	-59.66	283.18	-1.56	-61.22
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008660	1	32	0.0	-40.80	283.11	-3.09	-43.89
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C(N)=NO1	REAL250005008663	0	35	0.0	-55.63	291.72	-1.61	-57.24
CC1=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C(N)=NO1	REAL250005008664	0	32	0.0	-69.76	295.31	-3.02	-72.78
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C(N)=NO1	REAL250005008665	0	35	0.0	-39.40	293.68	-1.79	-41.19
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C(N)=NO1	REAL250005008666	0	35	0.0	-40.20	297.85	-1.99	-42.19
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C(N)=NO1	REAL250005008667	1	37	0.0	-43.27	298.49	-2.43	-45.70
CC1=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C(N)=NO1	REAL250005008668	0	35	0.0	-63.07	305.54	-4.21	-67.28
CC1=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C(N)=NO1	REAL250005008669	0	35	0.0	-61.91	301.22	-2.40	-64.31
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C(N)=NO1	REAL250005008670	0	35	0.0	-65.02	298.99	-2.52	-67.54
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C(N)=NO1	REAL250005008671	0	35	0.0	-51.50	293.09	-2.66	-54.16
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008672	0	37	0.0	-60.03	308.70	-2.06	-62.09
CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C(N)=NO1	REAL250005008673	0	35	0.0	-59.76	299.17	-2.17	-61.93
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008674	0	34	0.0	-50.12	294.21	-1.67	-51.79
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C(N)=NO1	REAL250005008676	1	33	0.0	-46.26	284.62	-2.59	-48.85
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C(N)=NO1	REAL250005008677	0	31	0.0	-62.21	278.75	-3.56	-65.77
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008678	0	35	0.0	-49.82	307.01	-1.11	-50.93
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C(N)=NO1	REAL250005008680	0	35	0.0	-58.46	295.74	-2.68	-61.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C(N)=NO1	REAL250005008681	0	33	0.0	-63.40	290.48	-2.51	-65.91
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C(N)=NO1	REAL250005008685	0	37	0.0	-38.95	300.12	-2.11	-41.06
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C(N)=NO1	REAL250005008686	0	37	0.0	-40.79	303.02	-2.22	-43.01
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008688	0	34	0.0	-40.94	286.39	-2.73	-43.67
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008689	0	34	0.0	-40.28	286.37	-2.73	-43.01
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C(N)=NO1	REAL250005008690	0	35	0.0	-51.21	295.04	-2.66	-53.87
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008693	1	34	0.0	-43.44	291.38	-2.88	-46.32
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])C(N)=NO1	REAL250005008694	0	34	0.0	-56.65	294.63	-3.06	-59.71
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C(N)=NO1	REAL250005008695	0	35	0.0	-46.16	294.11	-2.16	-48.32
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(N)=NO1	REAL250005008696	0	29	0.0	-59.40	262.22	-3.67	-63.07
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C(N)=NO1	REAL250005008697	0	35	0.0	-61.95	296.33	-2.67	-64.62
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C(N)=NO1	REAL250005008698	0	33	0.0	-71.09	289.24	-2.49	-73.58
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C(N)=NO1	REAL250005008699	0	33	0.0	-55.22	283.37	-1.76	-56.98
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C(N)=NO1	REAL250005008700	0	35	0.0	-53.05	294.30	-1.70	-54.75
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005008701	1	37	0.0	-48.62	311.91	-0.58	-49.20
C[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(OC)=C1	REAL250005008703	0	37	0.0	-45.82	312.54	0.76	-45.06
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005008705	1	37	0.0	-48.90	311.92	-0.57	-49.47
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005008706	1	37	0.0	-48.64	311.93	-0.57	-49.21
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005008707	0	38	0.0	-65.83	322.04	0.26	-65.57
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008708	0	35	0.0	-71.40	312.37	-2.78	-74.18
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008709	1	32	0.0	-51.51	290.05	-3.53	-55.04
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008710	1	35	0.0	-50.19	308.89	-2.79	-52.98
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008712	0	32	0.0	-48.83	291.06	-2.26	-51.09
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008714	0	35	0.0	-61.06	312.62	-1.70	-62.76
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008715	0	35	0.0	-48.51	308.03	-2.75	-51.26
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008716	1	32	0.0	-51.50	290.05	-3.53	-55.03
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008717	0	35	0.0	-47.63	307.95	-1.73	-49.36
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008718	1	32	0.0	-51.81	290.44	-3.60	-55.41
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008719	0	35	0.0	-47.36	312.75	-1.40	-48.76
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008720	0	35	0.0	-47.61	307.95	-1.73	-49.34
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008721	0	35	0.0	-66.88	308.27	-2.89	-69.77
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008722	0	35	0.0	-48.51	308.03	-2.75	-51.26
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008723	0	35	0.0	-48.38	308.03	-2.75	-51.13
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008724	1	35	0.0	-50.11	308.89	-2.79	-52.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008725	1	34	0.0	-49.52	318.49	-0.91	-50.43
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008726	0	35	0.0	-47.65	307.95	-1.72	-49.37
O=C([N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)C1=CC[NH2+]C1	REAL250005008727	0	34	0.0	-71.30	308.08	-1.64	-72.94
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008731	0	33	0.0	-68.63	301.22	-2.82	-71.45
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008732	1	30	0.0	-45.67	287.11	-0.09	-45.76
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008734	0	30	0.0	-42.64	287.74	1.26	-41.38
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008735	1	30	0.0	-45.65	287.13	-0.09	-45.74
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008736	1	30	0.0	-45.30	286.74	-0.01	-45.31
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)CCC[NH3+])=N1	REAL250005008737	0	32	0.0	-79.83	294.18	-2.09	-81.92
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008738	1	29	0.0	-59.19	271.86	-2.85	-62.04
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008739	1	32	0.0	-53.79	289.45	-2.02	-55.81
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008741	0	29	0.0	-56.51	272.87	-1.56	-58.07
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008743	0	32	0.0	-69.27	294.43	-1.01	-70.28
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008744	0	32	0.0	-56.27	289.84	-2.02	-58.29
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008745	1	29	0.0	-59.37	272.26	-2.91	-62.28
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008746	0	32	0.0	-51.57	288.50	-0.96	-52.53
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008747	1	29	0.0	-55.51	270.62	-2.77	-58.28
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008748	0	32	0.0	-54.79	294.56	-0.70	-55.49
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008749	0	32	0.0	-55.21	289.76	-1.05	-56.26
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008750	0	32	0.0	-75.18	290.08	-2.20	-77.38
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008751	0	32	0.0	-53.37	288.59	-1.95	-55.32
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008752	0	32	0.0	-52.29	288.59	-1.95	-54.24
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008753	1	32	0.0	-53.81	289.44	-2.02	-55.83
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008754	0	32	0.0	-51.58	288.50	-0.97	-52.55
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=N1	REAL250005008758	0	30	0.0	-72.84	281.76	-2.05	-74.89
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008759	1	34	0.0	-53.65	299.79	-0.74	-54.39
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008761	0	34	0.0	-50.79	300.80	0.55	-50.24
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008762	1	34	0.0	-53.52	299.76	-0.75	-54.27
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008763	1	34	0.0	-53.69	299.76	-0.75	-54.44
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])SC(N(C)C)=N1	REAL250005008764	1	34	0.0	-50.55	304.88	-2.29	-52.84
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N=C(N(C)C)S1	REAL250005008766	0	34	0.0	-47.80	305.89	-1.00	-48.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])SC(N(C)C)=N1	REAL250005008767	1	34	0.0	-48.28	302.86	-2.11	-50.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])SC(N(C)C)=N1	REAL250005008768	1	34	0.0	-50.40	305.50	-2.21	-52.61
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008769	1	36	0.0	-43.42	316.21	-0.93	-44.35
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008770	1	36	0.0	-43.73	315.89	-0.90	-44.63
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008771	0	36	0.0	-39.99	317.30	-0.78	-40.77
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250005008772	0	34	0.0	-37.24	302.59	-0.15	-37.39
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008773	0	36	0.0	-39.64	317.30	-0.78	-40.42
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005008774	0	32	0.0	-44.14	292.81	-0.72	-44.86
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008775	1	34	0.0	-43.57	312.56	-1.10	-44.67
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008776	0	34	0.0	-52.10	298.52	-0.63	-52.73
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008777	0	33	0.0	-63.33	295.38	-1.76	-65.09
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005008778	0	31	0.0	-45.76	289.83	-1.90	-47.66
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008779	0	33	0.0	-39.99	290.98	-1.75	-41.74
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005008780	0	32	0.0	-73.04	297.52	-1.38	-74.42
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008781	0	34	0.0	-42.50	304.37	-0.94	-43.44
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C1	REAL250005008782	0	34	0.0	-55.16	307.59	-0.23	-55.39
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008783	0	34	0.0	-53.55	306.51	-2.34	-55.89
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250005008784	0	34	0.0	-56.98	308.33	-1.12	-58.10
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250005008785	0	34	0.0	-65.98	307.75	-1.22	-67.20
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250005008786	0	34	0.0	-37.03	298.33	-1.18	-38.21
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250005008787	0	31	0.0	-53.49	286.59	-1.77	-55.26
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005008788	0	32	0.0	-40.58	291.86	-0.24	-40.82
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250005008789	0	32	0.0	-44.28	289.46	-1.95	-46.23
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005008790	0	32	0.0	-41.29	286.96	-0.59	-41.88
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005008791	0	31	0.0	-38.91	282.37	-0.99	-39.90
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250005008792	0	34	0.0	-60.46	301.29	-0.41	-60.87
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005008793	0	30	0.0	-61.57	281.70	-2.41	-63.98
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250005008794	0	34	0.0	-56.08	301.17	-0.43	-56.51
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008795	1	27	0.0	-43.33	259.39	-3.17	-46.50
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008796	1	33	0.0	-42.02	294.33	-1.50	-43.52
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008797	1	36	0.0	-41.79	316.88	-1.17	-42.96
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250005008798	0	33	0.0	-66.39	303.20	-1.62	-68.01
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008800	1	30	0.0	-41.98	278.20	-2.42	-44.40
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008802	0	27	0.0	-40.54	260.38	-1.88	-42.42
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250005008804	1	34	0.0	-47.67	302.10	-1.34	-49.01
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250005008805	0	36	0.0	-68.08	324.70	-0.84	-68.92
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008807	0	30	0.0	-51.76	281.94	-1.33	-53.09
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005008808	0	32	0.0	-39.63	292.44	-0.35	-39.98
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C1CC1	REAL250005008809	1	34	0.0	-44.06	304.19	-0.87	-44.93
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008810	0	30	0.0	-40.61	277.35	-2.35	-42.96
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008811	1	36	0.0	-43.76	314.87	-1.09	-44.85
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005008812	0	31	0.0	-53.14	282.95	-1.14	-54.28
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250005008813	0	31	0.0	-61.75	297.62	-5.34	-67.09
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250005008814	0	34	0.0	-39.18	313.74	0.53	-38.65
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250005008815	0	34	0.0	-48.44	313.61	0.24	-48.20
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008816	0	33	0.0	-37.13	299.23	-0.51	-37.64
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008817	0	36	0.0	-48.51	320.79	0.05	-48.46
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005008818	0	31	0.0	-37.13	292.06	-0.32	-37.45
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008819	1	27	0.0	-43.27	259.38	-3.17	-46.44
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250005008820	0	34	0.0	-37.41	301.27	-0.16	-37.57
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008821	0	30	0.0	-39.25	277.27	-1.36	-40.61
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008822	1	33	0.0	-42.28	293.41	-1.81	-44.09
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005008823	0	31	0.0	-39.84	283.55	-1.05	-40.89
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250005008824	0	34	0.0	-37.38	301.27	-0.16	-37.54
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008825	1	27	0.0	-43.60	259.75	-3.23	-46.83
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008826	1	33	0.0	-42.64	293.00	-1.82	-44.46
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008827	1	36	0.0	-42.62	312.36	-0.86	-43.48
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005008828	0	32	0.0	-65.04	295.19	-0.36	-65.40
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250005008829	0	34	0.0	-37.62	302.59	-0.15	-37.77
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250005008830	0	32	0.0	-59.18	293.37	-1.60	-60.78
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008831	0	30	0.0	-39.13	282.07	-1.02	-40.15
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005008832	0	31	0.0	-61.56	286.56	-2.00	-63.56
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008833	1	33	0.0	-42.32	299.74	-1.66	-43.98
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250005008834	1	29	0.0	-38.77	284.13	-1.15	-39.92
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008835	1	34	0.0	-44.84	311.89	-3.36	-48.20
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008836	0	30	0.0	-39.25	277.27	-1.36	-40.61
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008837	1	36	0.0	-42.37	321.21	-0.88	-43.25
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008838	0	30	0.0	-57.40	277.61	-2.52	-59.92
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC[NH2+]C1	REAL250005008839	0	34	0.0	-51.91	301.85	-0.69	-52.60
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008840	0	30	0.0	-40.61	277.35	-2.35	-42.96
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008841	0	30	0.0	-40.30	277.35	-2.35	-42.65
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008842	0	36	0.0	-39.64	312.46	-1.04	-40.68
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005008843	1	31	0.0	-46.26	283.95	-1.88	-48.14
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=C1	REAL250005008844	1	32	0.0	-37.58	292.43	-2.55	-40.13
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCC[NH2+]1	REAL250005008845	0	34	0.0	-41.60	301.73	-0.43	-42.03
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=C1	REAL250005008846	1	32	0.0	-37.67	292.43	-2.55	-40.22
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250005008847	0	31	0.0	-57.82	294.01	-2.73	-60.55
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008848	0	36	0.0	-58.54	316.06	-1.24	-59.78
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008849	0	33	0.0	-60.17	299.67	-1.68	-61.85
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008850	0	33	0.0	-55.55	292.26	-2.03	-57.58
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C1	REAL250005008851	0	31	0.0	-51.42	288.56	-1.16	-52.58
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008852	1	30	0.0	-41.81	278.23	-2.43	-44.24
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250005008853	0	34	0.0	-38.51	303.10	-0.60	-39.11
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008855	0	36	0.0	-63.98	306.65	-1.19	-65.17
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C[NH2+]C1	REAL250005008856	0	31	0.0	-51.00	284.98	-1.48	-52.48
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008857	0	31	0.0	-57.92	292.61	-2.99	-60.91
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008858	0	29	0.0	-41.00	287.82	-0.53	-41.53
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008859	0	36	0.0	-38.51	321.35	0.41	-38.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCC1	REAL250005008860	0	34	0.0	-43.46	299.83	-0.16	-43.62
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008861	0	33	0.0	-37.53	298.95	-0.53	-38.06
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008862	0	36	0.0	-37.30	320.44	0.24	-37.06
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008863	0	34	0.0	-35.47	308.92	0.19	-35.28
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250005008864	0	34	0.0	-59.61	302.70	-0.38	-59.99
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250005008865	0	32	0.0	-59.12	293.34	-1.60	-60.72
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250005008866	0	34	0.0	-42.05	302.17	-1.23	-43.28
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250005008867	1	34	0.0	-42.43	309.65	-0.87	-43.30
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250005008868	0	32	0.0	-58.75	293.35	-1.60	-60.35
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250005008869	1	34	0.0	-45.24	300.43	-1.05	-46.29
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008870	0	33	0.0	-52.40	299.34	-0.65	-53.05
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008871	0	33	0.0	-38.88	296.14	-0.64	-39.52
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005008872	0	31	0.0	-60.00	285.95	-2.03	-62.03
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008873	0	33	0.0	-58.25	293.90	-1.90	-60.15
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008874	0	36	0.0	-61.37	324.94	0.25	-61.12
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250005008875	1	29	0.0	-37.05	282.24	-1.17	-38.22
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008876	0	34	0.0	-40.81	298.18	-0.35	-41.16
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250005008878	0	32	0.0	-37.65	289.41	-3.79	-41.44
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008879	0	34	0.0	-38.29	310.24	-3.22	-41.51
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005008880	1	31	0.0	-44.62	285.77	-1.70	-46.32
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008881	0	33	0.0	-63.09	298.89	-1.90	-64.99
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008882	0	30	0.0	-39.20	277.26	-1.37	-40.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250005008883	0	31	0.0	-44.53	290.19	-0.89	-45.42
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008884	1	36	0.0	-42.37	321.21	-0.88	-43.25
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250005008886	0	34	0.0	-63.91	303.63	-1.41	-65.32
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005008887	0	29	0.0	-60.66	277.40	-1.29	-61.95
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250005008888	0	32	0.0	-59.66	292.60	-0.37	-60.03
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008889	1	31	0.0	-41.97	291.47	-1.89	-43.86
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250005008892	0	34	0.0	-53.52	301.30	-0.46	-53.98
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250005008893	0	34	0.0	-38.49	303.09	-0.60	-39.09
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250005008894	0	34	0.0	-39.10	307.29	-0.81	-39.91
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008895	1	36	0.0	-44.10	307.62	-1.26	-45.36
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C1	REAL250005008896	0	34	0.0	-62.48	314.96	-3.02	-65.50
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008897	0	34	0.0	-61.70	310.66	-1.22	-62.92
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250005008898	0	34	0.0	-64.29	307.34	-1.29	-65.58
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250005008899	0	34	0.0	-49.20	302.54	-1.47	-50.67
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008900	0	36	0.0	-59.36	318.11	-0.87	-60.23
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250005008901	0	34	0.0	-59.29	308.59	-0.97	-60.26
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008902	0	33	0.0	-49.53	303.63	-0.48	-50.01
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005008904	1	32	0.0	-46.27	294.04	-1.41	-47.68
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005008905	0	30	0.0	-61.79	288.17	-2.37	-64.16
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008906	0	34	0.0	-49.20	316.43	0.07	-49.13
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250005008908	0	34	0.0	-52.20	301.41	-1.21	-53.41
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250005008909	0	32	0.0	-63.40	298.85	-1.30	-64.70
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008913	0	36	0.0	-38.06	309.57	-0.93	-38.99
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008914	0	36	0.0	-39.70	312.45	-1.03	-40.73
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008916	0	33	0.0	-39.79	295.80	-1.55	-41.34
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008917	0	33	0.0	-39.45	295.80	-1.54	-40.99
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250005008918	0	34	0.0	-47.97	303.30	-1.44	-49.41
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008921	1	33	0.0	-42.32	299.74	-1.66	-43.98
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008922	0	34	0.0	-45.04	299.39	0.15	-44.89
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005008923	0	28	0.0	-59.02	270.56	-2.45	-61.47
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC([NH3+])C1	REAL250005008924	0	34	0.0	-61.58	305.79	-1.48	-63.06
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250005008925	0	32	0.0	-70.33	297.56	-1.27	-71.60
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005008926	0	32	0.0	-54.15	292.79	-0.57	-54.72
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C[NH2+]1	REAL250005008927	0	34	0.0	-52.98	303.75	-0.52	-53.50
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C12	REAL250005008928	1	35	0.0	-46.81	310.23	-2.10	-48.91
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL250005008930	0	35	0.0	-43.73	310.85	-0.74	-44.47
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C12	REAL250005008931	1	35	0.0	-46.44	309.83	-2.04	-48.48
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C12	REAL250005008932	1	35	0.0	-46.81	310.21	-2.10	-48.91
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008933	0	35	0.0	-73.77	302.83	-4.08	-77.85
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008934	1	32	0.0	-53.44	280.89	-4.90	-58.34
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008935	1	35	0.0	-52.00	299.34	-4.09	-56.09
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008937	0	32	0.0	-50.41	281.51	-3.54	-53.95
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008939	0	35	0.0	-63.11	303.07	-3.00	-66.11
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008940	0	35	0.0	-50.72	298.48	-4.01	-54.73
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008941	1	32	0.0	-53.45	280.89	-4.90	-58.35
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008942	0	35	0.0	-49.35	298.40	-3.04	-52.39
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008943	1	32	0.0	-53.51	280.89	-4.90	-58.41
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008944	0	35	0.0	-48.91	303.20	-2.69	-51.60
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008945	0	35	0.0	-49.42	298.40	-3.03	-52.45
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008946	0	35	0.0	-69.13	298.72	-4.19	-73.32
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008947	0	35	0.0	-50.69	298.48	-4.00	-54.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008948	0	35	0.0	-50.54	298.48	-4.00	-54.54
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008949	1	35	0.0	-51.77	299.34	-4.09	-55.86
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008950	0	34	0.0	-50.77	308.95	-2.20	-52.97
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008951	0	35	0.0	-49.38	298.40	-3.04	-52.42
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1=CC[NH2+]C1	REAL250005008952	0	34	0.0	-72.75	298.54	-2.95	-75.70
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008956	0	33	0.0	-70.88	291.68	-4.12	-75.00
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)N(C)N=C1	REAL250005008957	1	39	0.0	-43.40	316.86	-1.26	-44.66
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)N(C)N=C1	REAL250005008958	1	39	0.0	-45.41	316.92	-1.04	-46.45
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005008959	0	39	0.0	-41.73	318.34	-0.91	-42.64
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)N(C)N=C1	REAL250005008960	0	37	0.0	-39.72	303.84	-0.34	-40.06
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005008961	0	39	0.0	-41.70	318.32	-0.91	-42.61
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)N(C)N=C1	REAL250005008962	0	38	0.0	-69.37	314.94	-0.84	-70.21
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)N(C)N=C1	REAL250005008963	0	38	0.0	-43.90	307.59	0.06	-43.84
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)N(C)N=C1	REAL250005008965	0	35	0.0	-44.98	293.90	-0.86	-45.84
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)N(C)N=C1	REAL250005008966	0	38	0.0	-43.19	308.58	-0.23	-43.42
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005008967	1	37	0.0	-44.79	313.54	-1.23	-46.02
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)N(C)N=C1	REAL250005008968	0	37	0.0	-54.25	299.45	-0.73	-54.98
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)N(C)N=C1	REAL250005008969	0	38	0.0	-68.61	308.52	0.28	-68.33
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])N(C)N=C1	REAL250005008970	0	36	0.0	-65.52	296.39	-1.90	-67.42
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)N(C)N=C1	REAL250005008971	0	34	0.0	-47.53	290.86	-2.04	-49.57
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])N(C)N=C1	REAL250005008972	0	36	0.0	-59.03	291.10	-2.12	-61.15
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)N(C)N=C1	REAL250005008973	0	35	0.0	-74.77	298.55	-1.53	-76.30
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)N(C)N=C1	REAL250005008974	0	37	0.0	-44.44	305.44	-1.10	-45.54
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)N(C)N=C1	REAL250005008975	1	37	0.0	-50.83	321.57	-1.27	-52.10
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)C1	REAL250005008976	0	37	0.0	-57.45	308.57	-0.36	-57.81
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)N(C)N=C1	REAL250005008977	0	34	0.0	-73.62	303.49	-2.17	-75.79
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005008979	0	37	0.0	-66.91	308.90	-2.52	-69.43
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)N(C)N=C1	REAL250005008980	0	37	0.0	-59.31	309.88	-1.26	-60.57
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)N(C)N=C1	REAL250005008981	0	38	0.0	-78.50	319.61	-0.81	-79.31
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)N(C)N=C1	REAL250005008982	0	37	0.0	-67.76	307.74	-1.31	-69.07
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])N(C)N=C1	REAL250005008983	0	37	0.0	-38.87	299.46	-1.33	-40.20
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])N(C)N=C1	REAL250005008984	0	34	0.0	-55.86	287.58	-1.90	-57.76
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)N(C)N=C1	REAL250005008985	0	35	0.0	-42.86	289.39	-0.69	-43.55
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])N(C)N=C1	REAL250005008986	0	35	0.0	-44.02	290.48	-2.09	-46.11
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)N(C)N=C1	REAL250005008987	1	33	0.0	-55.95	294.10	-5.68	-61.63
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)N(C)N=C1	REAL250005008988	0	35	0.0	-39.77	286.25	-0.59	-40.36
CC1=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)N(C)N=C1	REAL250005008989	0	38	0.0	-35.83	299.83	0.69	-35.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)N(C)N=C1	REAL250005008990	0	38	0.0	-56.41	302.73	-0.43	-56.84
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)N(C)N=C1	REAL250005008991	0	38	0.0	-42.93	309.15	0.25	-42.68
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)N(C)N=C1	REAL250005008992	0	34	0.0	-40.42	283.38	-1.11	-41.53
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)N(C)N=C1	REAL250005008993	0	37	0.0	-62.57	302.30	-0.55	-63.12
CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])N(C)N=C1	REAL250005008996	0	33	0.0	-63.65	282.71	-2.55	-66.20
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)N(C)N=C1	REAL250005008997	0	37	0.0	-57.32	302.16	-0.56	-57.88
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)N(C)N=C1	REAL250005008998	1	36	0.0	-44.23	294.03	-1.95	-46.18
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)N(C)N=C1	REAL250005008999	1	39	0.0	-45.40	316.92	-1.04	-46.44
CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])N(C)N=C1	REAL250005009000	0	36	0.0	-68.41	304.21	-1.76	-70.17
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009002	1	33	0.0	-43.64	279.25	-2.56	-46.20
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)N(C)N=C1	REAL250005009005	1	37	0.0	-48.04	303.11	-1.48	-49.52
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])N(C)N=C1	REAL250005009006	0	39	0.0	-70.08	325.71	-0.98	-71.06
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009008	0	33	0.0	-53.51	282.96	-1.47	-54.98
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)N(C)N=C1	REAL250005009009	0	35	0.0	-37.87	292.70	-0.43	-38.30
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)N(C)N=C1	REAL250005009010	1	37	0.0	-44.46	304.20	-0.96	-45.42
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])N(C)N=C1	REAL250005009011	0	33	0.0	-42.36	278.37	-2.48	-44.84
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009012	1	39	0.0	-44.27	315.91	-1.24	-45.51
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)N(C)N=C1	REAL250005009013	0	34	0.0	-52.63	282.41	-1.27	-53.90
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])N(C)N=C1	REAL250005009014	0	34	0.0	-63.76	298.63	-5.48	-69.24
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)N(C)N=C1	REAL250005009015	0	37	0.0	-40.68	314.76	0.40	-40.28
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)N(C)N=C1	REAL250005009016	0	37	0.0	-50.20	314.63	0.10	-50.10
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)N(C)N=C1	REAL250005009017	0	36	0.0	-38.64	300.25	-0.66	-39.30
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)N(C)N=C1	REAL250005009018	0	39	0.0	-50.27	321.81	-0.08	-50.35
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)N(C)N=C1	REAL250005009019	0	34	0.0	-38.55	293.07	-0.45	-39.00
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)N(C)N=C1	REAL250005009020	0	37	0.0	-39.22	302.28	-0.29	-39.51
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009021	0	33	0.0	-40.68	277.27	-1.46	-42.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)N(C)N=C1	REAL250005009022	1	36	0.0	-43.99	293.42	-1.90	-45.89
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)N(C)N=C1	REAL250005009023	0	34	0.0	-41.33	284.58	-1.18	-42.51
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)N(C)N=C1	REAL250005009024	0	37	0.0	-39.22	302.33	-0.29	-39.51
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)N(C)N=C1	REAL250005009025	1	36	0.0	-43.70	294.33	-1.59	-45.29
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009026	1	39	0.0	-44.09	313.35	-0.99	-45.08
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)N(C)N=C1	REAL250005009027	0	35	0.0	-66.86	296.03	-0.52	-67.38
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)N(C)N=C1	REAL250005009028	0	37	0.0	-39.29	303.60	-0.28	-39.57
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)N(C)N=C1	REAL250005009029	0	35	0.0	-60.15	294.37	-1.73	-61.88
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009030	0	33	0.0	-40.57	283.08	-1.16	-41.73
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)N(C)N=C1	REAL250005009031	0	34	0.0	-63.60	287.55	-2.11	-65.71
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009032	1	36	0.0	-44.17	300.73	-1.79	-45.96
CC1=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)N(C)N=C1	REAL250005009033	1	32	0.0	-39.10	285.35	-1.28	-40.38
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009034	1	37	0.0	-46.30	312.90	-3.50	-49.80
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009035	0	33	0.0	-40.90	278.28	-1.51	-42.41
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009036	1	39	0.0	-44.11	322.23	-1.01	-45.12
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])N(C)N=C1	REAL250005009037	0	33	0.0	-59.34	278.61	-2.66	-62.00
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)N(C)N=C1	REAL250005009038	0	37	0.0	-51.39	302.49	-0.82	-52.21
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])N(C)N=C1	REAL250005009039	0	33	0.0	-42.37	278.36	-2.48	-44.85
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])N(C)N=C1	REAL250005009040	0	33	0.0	-42.36	278.37	-2.48	-44.84
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)N(C)N=C1	REAL250005009041	0	39	0.0	-41.31	313.47	-1.17	-42.48
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)N(C)N=C1	REAL250005009043	1	34	0.0	-46.74	284.90	-1.98	-48.72
CC1=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)N(C)N=C1	REAL250005009044	1	35	0.0	-39.26	293.45	-2.68	-41.94
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)N(C)N=C1	REAL250005009045	0	37	0.0	-42.40	302.75	-0.56	-42.96
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)N(C)N=C1	REAL250005009046	1	35	0.0	-39.22	293.45	-2.67	-41.89
CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])N(C)N=C1	REAL250005009047	0	34	0.0	-59.79	295.02	-2.86	-62.65
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])N(C)N=C1	REAL250005009048	0	39	0.0	-60.08	317.17	-1.34	-61.42
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])N(C)N=C1	REAL250005009049	0	36	0.0	-61.93	300.68	-1.81	-63.74
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])N(C)N=C1	REAL250005009050	0	36	0.0	-57.47	293.28	-2.16	-59.63
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)N(C)N=C1	REAL250005009051	0	34	0.0	-75.57	303.18	-2.18	-77.75
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)N(C)N=C1	REAL250005009052	0	38	0.0	-42.36	308.93	-0.36	-42.72
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)N(C)N=C1	REAL250005009053	0	34	0.0	-53.60	289.53	-1.29	-54.89
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009054	1	33	0.0	-43.45	278.21	-2.51	-45.96
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)N(C)N=C1	REAL250005009055	0	37	0.0	-40.53	304.14	-0.73	-41.26
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)N(C)N=C1	REAL250005009057	0	38	0.0	-57.40	314.24	-0.18	-57.58
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])N(C)N=C1	REAL250005009059	0	39	0.0	-66.20	307.66	-1.33	-67.53
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)N(C)N=C1	REAL250005009060	0	38	0.0	-62.98	313.38	0.11	-62.87
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)N(C)N=C1	REAL250005009061	0	34	0.0	-52.61	285.97	-1.61	-54.22
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009062	0	34	0.0	-59.25	293.67	-3.13	-62.38
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009063	0	32	0.0	-42.56	288.83	-0.67	-43.23
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)N(C)N=C1	REAL250005009066	0	39	0.0	-39.98	322.37	0.28	-39.70
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CCC1	REAL250005009067	0	37	0.0	-44.23	300.89	-0.33	-44.56
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009068	0	36	0.0	-39.14	299.97	-0.67	-39.81
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009069	0	39	0.0	-38.87	321.46	0.09	-38.78
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)N(C)N=C1	REAL250005009070	0	37	0.0	-37.08	309.95	0.06	-37.02
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)N(C)N=C1	REAL250005009071	0	37	0.0	-61.75	303.69	-0.51	-62.26
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)N(C)N=C1	REAL250005009072	0	35	0.0	-60.10	294.38	-1.73	-61.83
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)N(C)N=C1	REAL250005009074	0	37	0.0	-43.53	302.16	-1.32	-44.85
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)N(C)N=C1	REAL250005009075	1	37	0.0	-44.08	310.67	-1.01	-45.09
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)N(C)N=C1	REAL250005009077	0	35	0.0	-60.35	294.38	-1.73	-62.08
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)N(C)N=C1	REAL250005009078	1	37	0.0	-44.76	307.11	-1.22	-45.98
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009079	0	36	0.0	-54.26	300.35	-0.78	-55.04
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009080	0	36	0.0	-40.53	297.09	-0.79	-41.32
CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)N(C)N=C1	REAL250005009081	0	34	0.0	-62.34	286.94	-2.16	-64.50
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])N(C)N=C1	REAL250005009082	0	36	0.0	-60.34	294.90	-2.03	-62.37
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009084	0	39	0.0	-63.30	325.95	0.12	-63.18
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)N(C)N=C1	REAL250005009085	1	32	0.0	-40.05	285.18	-1.28	-41.33
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)N(C)N=C1	REAL250005009086	0	37	0.0	-41.48	304.89	-0.60	-42.08
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])N(C)N=C1	REAL250005009088	0	35	0.0	-39.48	290.46	-3.91	-43.39
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009089	0	37	0.0	-40.28	311.27	-3.35	-43.63
CC1=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)N(C)N=C1	REAL250005009090	0	38	0.0	-55.67	311.05	0.20	-55.47
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)N(C)N=C1	REAL250005009091	1	34	0.0	-46.60	286.78	-1.84	-48.44
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])N(C)N=C1	REAL250005009092	0	36	0.0	-65.20	299.89	-2.03	-67.23
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009093	0	33	0.0	-40.93	278.29	-1.51	-42.44
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CC1	REAL250005009094	0	34	0.0	-45.27	289.02	-0.56	-45.83
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009095	1	39	0.0	-43.93	321.21	-0.97	-44.90
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)N(C)N=C1	REAL250005009098	0	37	0.0	-64.75	303.98	-1.55	-66.30
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)N(C)N=C1	REAL250005009099	0	32	0.0	-61.99	278.44	-1.42	-63.41
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)N(C)N=C1	REAL250005009100	0	35	0.0	-60.82	293.64	-0.50	-61.32
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009101	1	34	0.0	-41.46	293.54	-2.04	-43.50
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)N(C)N=C1	REAL250005009104	0	37	0.0	-57.16	302.17	-0.56	-57.72
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)N(C)N=C1	REAL250005009105	0	34	0.0	-51.57	299.58	-2.23	-53.80
CC1=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])N(C)N=C1	REAL250005009106	0	34	0.0	-71.20	305.74	-1.97	-73.17
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)N(C)N=C1	REAL250005009107	0	37	0.0	-40.53	304.14	-0.73	-41.26
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)N(C)N=C1	REAL250005009108	0	37	0.0	-40.68	308.30	-0.94	-41.62
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)N(C)N=C1	REAL250005009109	0	34	0.0	-49.33	297.95	-2.29	-51.62
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)N(C)N=C1	REAL250005009110	1	39	0.0	-44.34	308.62	-1.39	-45.73
CC1=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])N(C)N=C1	REAL250005009111	0	37	0.0	-64.33	315.97	-3.15	-67.48
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)N(C)N=C1	REAL250005009112	0	38	0.0	-41.85	312.19	0.30	-41.55
CC1=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])N(C)N=C1	REAL250005009114	0	37	0.0	-63.22	311.65	-1.33	-64.55
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)N(C)N=C1	REAL250005009115	0	37	0.0	-66.76	308.34	-1.42	-68.18
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)N(C)N=C1	REAL250005009116	0	37	0.0	-52.37	302.98	-1.56	-53.93
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009117	0	39	0.0	-61.03	319.14	-1.00	-62.03
CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)N(C)N=C1	REAL250005009118	0	37	0.0	-60.81	309.62	-1.10	-61.91
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009119	0	36	0.0	-51.26	304.64	-0.62	-51.88
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)N(C)N=C1	REAL250005009121	1	35	0.0	-46.55	295.05	-1.54	-48.09
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])N(C)N=C1	REAL250005009122	0	33	0.0	-63.96	289.18	-2.51	-66.47
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009124	0	37	0.0	-50.98	317.44	-0.06	-51.04
CC1=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)N(C)N=C1	REAL250005009126	1	33	0.0	-80.01	297.65	-2.94	-82.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])N(C)N=C1	REAL250005009127	0	37	0.0	-56.63	303.28	-1.59	-58.22
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)N(C)N=C1	REAL250005009128	0	35	0.0	-65.49	300.89	-1.46	-66.95
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)N(C)N=C1	REAL250005009131	0	34	0.0	-65.70	301.93	-4.05	-69.75
CC1=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)N(C)N=C1	REAL250005009131	1	34	0.0	-82.06	301.83	-4.04	-86.10
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)N(C)N=C1	REAL250005009133	0	39	0.0	-41.31	313.48	-1.17	-42.48
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)N(C)N=C1	REAL250005009134	0	39	0.0	-41.31	313.47	-1.17	-42.48
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)N(C)N=C1	REAL250005009135	0	38	0.0	-44.01	315.80	-0.44	-44.45
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)N(C)N=C1	REAL250005009137	0	38	0.0	-62.26	312.82	-0.02	-62.28
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009138	0	36	0.0	-41.44	296.82	-1.68	-43.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009139	0	36	0.0	-41.41	296.82	-1.68	-43.09
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])N(C)N=C1	REAL250005009140	0	37	0.0	-49.76	304.30	-1.58	-51.34
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009143	1	36	0.0	-43.89	299.71	-1.75	-45.64
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])N(C)N=C1	REAL250005009144	0	36	0.0	-58.39	305.05	-2.00	-60.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)N(C)N=C1	REAL250005009145	0	37	0.0	-44.80	303.65	-1.23	-46.03
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])N(C)N=C1	REAL250005009146	0	31	0.0	-60.82	271.58	-2.57	-63.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)N(C)N=C1	REAL250005009147	0	38	0.0	-55.96	310.25	-1.20	-57.16
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)N(C)N=C1	REAL250005009148	0	38	0.0	-67.99	309.34	-0.18	-68.17
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)N(C)N=C1	REAL250005009149	0	38	0.0	-65.98	308.47	0.14	-65.84
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)N(C)N=C1	REAL250005009150	0	37	0.0	-63.62	306.78	-1.60	-65.22
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)N(C)N=C1	REAL250005009151	0	38	0.0	-66.52	316.59	-0.69	-67.21
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)N(C)N=C1	REAL250005009152	0	38	0.0	-47.93	309.47	-0.19	-48.12
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)N(C)N=C1	REAL250005009153	0	38	0.0	-53.49	314.14	-0.14	-53.63
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)N(C)N=C1	REAL250005009154	0	35	0.0	-72.38	298.60	-1.40	-73.78
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)N(C)N=C1	REAL250005009155	0	35	0.0	-56.38	293.80	-0.71	-57.09
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)N(C)N=C1	REAL250005009156	0	38	0.0	-39.87	306.08	-0.05	-39.92
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)N(C)N=C1	REAL250005009157	0	37	0.0	-54.45	304.73	-0.65	-55.10
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009158	0	31	0.0	-72.37	281.64	-0.18	-72.55
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009159	1	28	0.0	-51.89	259.32	-0.94	-52.83
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009160	1	31	0.0	-50.08	278.17	-0.19	-50.27
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009162	0	28	0.0	-49.45	260.33	0.35	-49.10
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009164	0	31	0.0	-61.54	281.88	0.90	-60.64
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009165	0	31	0.0	-48.49	277.29	-0.12	-48.61
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009166	1	28	0.0	-52.90	259.73	-1.00	-53.90
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009167	0	31	0.0	-48.18	277.24	0.85	-47.33
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009168	1	28	0.0	-51.58	259.72	-1.00	-52.58
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009169	0	31	0.0	-47.76	282.01	1.20	-46.56
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009170	0	31	0.0	-48.35	277.20	0.85	-47.50
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009171	0	31	0.0	-67.50	277.53	-0.29	-67.79
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009172	0	31	0.0	-48.48	277.29	-0.12	-48.60
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009173	0	31	0.0	-48.47	277.30	-0.12	-48.59
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009174	1	31	0.0	-51.62	278.17	-0.20	-51.82
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009175	0	30	0.0	-49.63	287.76	1.70	-47.93
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009176	0	31	0.0	-48.30	277.22	0.85	-47.45
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1=CC[NH2+]C1	REAL250005009177	0	30	0.0	-70.01	277.35	0.94	-69.07
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009181	0	29	0.0	-68.33	270.48	-0.23	-68.56
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009182	1	47	0.0	-43.75	349.92	1.41	-42.34
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009183	1	47	0.0	-43.66	349.64	1.40	-42.26
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009184	0	47	0.0	-41.48	350.08	1.74	-39.74
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1)C(C)(C)C	REAL250005009185	0	45	0.0	-39.29	335.34	2.39	-36.90
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009186	0	47	0.0	-41.28	350.08	1.74	-39.54
CC(CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2)C(C)(C)C	REAL250005009187	0	43	0.0	-48.84	325.66	1.85	-46.99
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009188	1	45	0.0	-44.92	345.30	1.47	-43.45
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C)C(C)(C)C	REAL250005009189	0	45	0.0	-56.02	331.30	1.92	-54.10
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009190	0	44	0.0	-67.82	328.16	0.76	-67.06
CC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1)C(C)(C)C	REAL250005009191	0	42	0.0	-48.06	322.61	0.63	-47.43
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009192	0	44	0.0	-60.50	326.50	0.64	-59.86
CC(CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1)C(C)(C)C	REAL250005009193	0	43	0.0	-79.74	330.29	1.19	-78.55
CC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C)C(C)(C)C	REAL250005009194	0	45	0.0	-45.13	337.15	1.63	-43.50
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C1	REAL250005009195	0	45	0.0	-59.62	340.35	2.34	-57.28
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009196	0	45	0.0	-56.86	339.27	0.07	-56.79
CC(CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1)C(C)(C)C	REAL250005009197	0	45	0.0	-58.82	341.25	1.34	-57.48
CC(CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1)C(C)(C)C	REAL250005009198	0	45	0.0	-70.94	340.52	1.34	-69.60
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+])C(C)(C)C	REAL250005009199	0	45	0.0	-39.46	331.15	1.36	-38.10
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+])C(C)(C)C	REAL250005009200	0	42	0.0	-56.65	319.37	0.73	-55.92
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21)C(C)(C)C	REAL250005009201	0	43	0.0	-43.58	321.14	1.96	-41.62
CC(CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+])C(C)(C)C	REAL250005009202	0	43	0.0	-46.49	322.25	0.49	-46.00
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2)C(C)(C)C	REAL250005009203	0	43	0.0	-42.53	320.07	2.10	-40.43
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1)C(C)(C)C	REAL250005009204	0	42	0.0	-41.08	315.85	1.58	-39.50
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1)C(C)(C)C	REAL250005009205	0	45	0.0	-65.65	334.07	2.15	-63.50
CC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C(C)(C)C	REAL250005009208	0	41	0.0	-65.78	314.48	0.14	-65.64
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1)C(C)(C)C	REAL250005009209	0	45	0.0	-60.89	333.93	2.11	-58.78
CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009210	1	38	0.0	-45.11	292.15	-0.60	-45.71
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009211	1	44	0.0	-44.56	326.21	0.75	-43.81
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009212	1	47	0.0	-45.07	348.68	1.66	-43.41
CC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])C(C)(C)C	REAL250005009213	0	44	0.0	-71.42	335.97	0.93	-70.49
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009215	1	41	0.0	-43.82	310.99	0.14	-43.68
C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009218	0	38	0.0	-42.38	293.17	0.68	-41.70
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1)C(C)(C)C	REAL250005009220	1	45	0.0	-51.60	334.89	1.22	-50.38
CC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])C(C)(C)C	REAL250005009221	0	47	0.0	-73.44	357.48	1.72	-71.72
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009223	0	41	0.0	-55.13	314.72	1.23	-53.90
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1)C(C)(C)C	REAL250005009224	0	43	0.0	-41.99	325.16	2.21	-39.78
CC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1)C(C)(C)C	REAL250005009225	1	45	0.0	-49.47	335.55	1.70	-47.77
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009226	0	41	0.0	-42.01	310.14	0.18	-41.83
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009227	1	47	0.0	-47.97	347.67	1.47	-46.50
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1)C(C)(C)C	REAL250005009228	0	42	0.0	-54.39	315.23	1.36	-53.03
CC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C(C)(C)C	REAL250005009229	0	42	0.0	-65.65	330.39	-2.79	-68.44
CC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1)C(C)(C)C	REAL250005009230	0	45	0.0	-40.92	346.52	3.08	-37.84
CC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1)C(C)(C)C	REAL250005009231	0	45	0.0	-51.70	346.39	2.80	-48.90
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009232	0	44	0.0	-39.07	332.02	2.04	-37.03
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009233	0	47	0.0	-51.84	353.57	2.61	-49.23
CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1)C(C)(C)C	REAL250005009234	0	42	0.0	-38.96	324.83	2.24	-36.72
CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)(C)C	REAL250005009235	1	38	0.0	-45.15	292.16	-0.60	-45.75
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1)C(C)(C)C	REAL250005009236	0	45	0.0	-39.68	334.04	2.42	-37.26
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009237	0	41	0.0	-41.31	310.05	1.21	-40.10
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009238	1	44	0.0	-44.36	326.21	0.75	-43.61
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1)C(C)(C)C	REAL250005009239	0	42	0.0	-41.24	315.16	1.57	-39.67
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1)C(C)(C)C	REAL250005009240	0	45	0.0	-39.62	334.05	2.42	-37.20
CC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)(C)C	REAL250005009241	1	38	0.0	-45.15	292.17	-0.60	-45.75
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009242	1	44	0.0	-44.40	325.80	0.73	-43.67
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009243	1	47	0.0	-44.05	345.12	1.72	-42.33
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C(C)(C)C	REAL250005009244	0	43	0.0	-70.32	327.77	2.17	-68.15
CC(CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1)C(C)(C)C	REAL250005009245	0	45	0.0	-38.93	335.59	2.46	-36.47
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1)C(C)(C)C	REAL250005009246	0	43	0.0	-63.93	326.13	0.84	-63.09
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009247	0	41	0.0	-40.95	314.85	1.53	-39.42
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1)C(C)(C)C	REAL250005009248	0	42	0.0	-65.69	319.29	0.56	-65.13
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009249	1	44	0.0	-44.29	332.50	0.90	-43.39
CC(CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1)C(C)(C)C	REAL250005009250	1	40	0.0	-40.31	316.93	1.39	-38.92
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009251	1	45	0.0	-46.37	344.66	-0.80	-47.17
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009252	0	41	0.0	-41.34	310.04	1.20	-40.14
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009253	1	47	0.0	-44.12	353.99	1.68	-42.44
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009254	0	41	0.0	-60.91	310.36	0.05	-60.86
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1)C(C)(C)C	REAL250005009255	0	45	0.0	-55.57	334.60	1.87	-53.70
CC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(C)(C)C	REAL250005009256	0	41	0.0	-42.17	310.14	0.18	-41.99
CC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(C)(C)C	REAL250005009257	0	41	0.0	-41.99	310.13	0.18	-41.81
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009258	0	47	0.0	-39.90	342.32	1.60	-38.30
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1)C(C)(C)C	REAL250005009260	1	42	0.0	-50.86	316.71	0.68	-50.18
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1)C(C)(C)C	REAL250005009262	0	45	0.0	-46.64	334.07	2.32	-44.32
CC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])C(C)(C)C	REAL250005009264	0	42	0.0	-62.04	326.79	-0.29	-62.33
CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C(C)(C)C	REAL250005009265	0	47	0.0	-62.56	348.57	1.11	-61.45
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009266	0	44	0.0	-64.52	332.45	0.88	-63.64
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C(C)(C)C	REAL250005009267	0	44	0.0	-39.56	325.42	0.76	-38.80
CC(CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1)C(C)(C)C	REAL250005009268	0	42	0.0	-54.89	321.34	1.38	-53.51
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009269	1	41	0.0	-43.83	310.99	0.14	-43.69
CC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1)C(C)(C)C	REAL250005009270	0	45	0.0	-40.25	335.88	1.93	-38.32
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C(C)(C)C	REAL250005009272	0	47	0.0	-68.49	339.43	1.28	-67.21
CC(CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1)C(C)(C)C	REAL250005009273	0	42	0.0	-54.25	317.73	1.08	-53.17
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009274	0	42	0.0	-63.03	325.31	-0.57	-63.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009275	0	40	0.0	-42.99	320.60	2.02	-40.97
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009276	0	47	0.0	-40.32	354.14	2.96	-37.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CCC1	REAL250005009277	0	45	0.0	-48.19	332.60	2.40	-45.79
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009278	0	44	0.0	-39.76	331.73	2.03	-37.73
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009279	0	47	0.0	-39.36	353.25	2.80	-36.56
CC(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1)C(C)(C)C	REAL250005009280	0	45	0.0	-37.71	341.71	2.76	-34.95
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1)C(C)(C)C	REAL250005009281	0	45	0.0	-64.25	335.49	2.15	-62.10
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1)C(C)(C)C	REAL250005009282	0	43	0.0	-64.15	326.12	0.85	-63.30
CC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1)C(C)(C)C	REAL250005009284	0	45	0.0	-42.82	333.73	1.23	-41.59
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1)C(C)(C)C	REAL250005009285	1	45	0.0	-43.88	342.43	1.69	-42.19
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1)C(C)(C)C	REAL250005009286	0	43	0.0	-63.91	326.14	0.85	-63.06
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1)C(C)(C)C	REAL250005009287	1	45	0.0	-45.01	338.89	1.49	-43.52
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009288	0	44	0.0	-55.98	332.12	1.91	-54.07
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009289	0	44	0.0	-40.33	327.68	1.97	-38.36
CC(CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1)C(C)(C)C	REAL250005009290	0	42	0.0	-65.87	319.35	0.56	-65.31
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C(C)(C)C	REAL250005009291	0	44	0.0	-62.01	326.66	0.66	-61.35
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009293	0	47	0.0	-66.30	357.72	2.82	-63.48
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1)C(C)(C)C	REAL250005009294	1	40	0.0	-40.30	316.93	1.39	-38.91
CC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C)C(C)(C)C	REAL250005009295	0	45	0.0	-43.08	330.98	2.20	-40.88
CC(CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+])C(C)(C)C	REAL250005009297	0	43	0.0	-38.92	322.24	-1.25	-40.17
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009298	0	45	0.0	-40.03	343.03	-0.70	-40.73
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1)C(C)(C)C	REAL250005009299	1	42	0.0	-44.04	321.69	1.03	-43.01
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009300	0	44	0.0	-67.53	331.65	0.66	-66.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009301	0	41	0.0	-41.31	310.06	1.20	-40.11
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CC1	REAL250005009302	0	42	0.0	-49.13	322.96	1.69	-47.44
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009303	1	47	0.0	-44.29	353.99	1.69	-42.60
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1)C(C)(C)C	REAL250005009306	0	45	0.0	-68.69	336.45	1.17	-67.52
CC(CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1)C(C)(C)C	REAL250005009307	0	40	0.0	-66.04	310.18	1.29	-64.75
CC(CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1)C(C)(C)C	REAL250005009308	0	43	0.0	-65.58	325.38	2.18	-63.40
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009309	1	42	0.0	-41.60	325.30	0.66	-40.94
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1)C(C)(C)C	REAL250005009312	0	45	0.0	-57.42	334.08	2.09	-55.33
CC(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])C(C)(C)C	REAL250005009313	0	42	0.0	-74.44	337.51	0.73	-73.71
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1)C(C)(C)C	REAL250005009314	0	45	0.0	-40.01	335.88	1.93	-38.08
CC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1)C(C)(C)C	REAL250005009315	0	45	0.0	-40.30	336.38	1.91	-38.39
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009316	1	47	0.0	-48.08	340.39	1.29	-46.79
CC(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])C(C)(C)C	REAL250005009317	0	45	0.0	-67.23	347.73	-0.47	-67.70
CC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C(C)(C)C	REAL250005009318	0	45	0.0	-66.87	343.41	1.36	-65.51
CC(CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1)C(C)(C)C	REAL250005009319	0	45	0.0	-69.45	340.12	1.27	-68.18
CC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1)C(C)(C)C	REAL250005009320	0	45	0.0	-52.81	335.30	1.09	-51.72
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009321	0	47	0.0	-63.52	350.90	1.69	-61.83
CC(CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1)C(C)(C)C	REAL250005009322	0	45	0.0	-63.87	341.39	1.59	-62.28
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009323	0	44	0.0	-52.75	336.41	2.08	-50.67
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1)C(C)(C)C	REAL250005009325	1	43	0.0	-49.96	326.94	1.14	-48.82
CC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C(C)(C)C	REAL250005009326	0	41	0.0	-66.47	320.95	0.19	-66.28
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009327	0	45	0.0	-52.28	349.20	2.64	-49.64
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+])C(C)(C)C	REAL250005009329	0	45	0.0	-60.55	336.83	1.06	-59.49
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2)C(C)(C)C	REAL250005009330	0	43	0.0	-67.60	331.59	1.28	-66.32
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009334	0	47	0.0	-39.69	342.33	1.60	-38.09
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009335	0	47	0.0	-39.93	342.74	1.58	-38.35
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009337	0	44	0.0	-41.35	328.58	0.98	-40.37
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009338	0	44	0.0	-41.14	328.58	0.98	-40.16
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+])C(C)(C)C	REAL250005009339	0	45	0.0	-50.52	336.23	1.10	-49.42
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009342	1	44	0.0	-44.34	332.49	0.90	-43.44
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009343	0	44	0.0	-67.47	332.58	0.76	-66.71
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C)C(C)(C)C	REAL250005009344	0	45	0.0	-48.33	336.30	1.59	-46.74
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+])C(C)(C)C	REAL250005009345	0	39	0.0	-62.73	303.33	0.11	-62.62
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1)C(C)(C)C	REAL250005009346	0	45	0.0	-67.41	337.91	1.07	-66.34
CC(CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2)C(C)(C)C	REAL250005009347	0	43	0.0	-76.16	330.34	1.31	-74.85
CC(CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1)C(C)(C)C	REAL250005009348	0	43	0.0	-57.82	325.56	1.99	-55.83
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1)C(C)(C)C	REAL250005009349	0	45	0.0	-57.90	336.54	2.07	-55.83
COC1=NC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250005009350	0	34	0.0	-43.69	299.10	-4.70	-48.39
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=N1	REAL250005009351	0	35	0.0	-63.39	301.62	-5.72	-69.11
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250005009352	0	33	0.0	-46.11	296.05	-5.85	-51.96
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=N1	REAL250005009353	0	35	0.0	-57.11	299.96	-5.86	-62.97
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250005009354	0	34	0.0	-72.37	303.73	-5.35	-77.72
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250005009355	0	33	0.0	-53.85	292.81	-5.73	-59.58
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250005009356	0	34	0.0	-40.68	298.06	-4.20	-44.88
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250005009357	0	34	0.0	-39.08	293.15	-4.56	-43.64
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250005009358	0	33	0.0	-38.96	289.29	-4.94	-43.90
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250005009359	0	32	0.0	-61.60	287.94	-6.37	-67.97
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=N1	REAL250005009360	1	29	0.0	-43.87	266.01	-7.19	-51.06
COC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=N1	REAL250005009361	1	35	0.0	-42.50	300.57	-5.44	-47.94
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250005009362	0	35	0.0	-66.18	309.44	-5.58	-71.76
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009363	1	32	0.0	-42.33	284.43	-6.38	-48.71
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009365	0	29	0.0	-40.86	266.63	-5.83	-46.69
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009367	0	32	0.0	-51.80	288.18	-5.29	-57.09
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250005009368	0	34	0.0	-39.68	298.62	-4.30	-43.98
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250005009369	0	32	0.0	-41.10	283.60	-6.30	-47.40
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250005009370	0	33	0.0	-51.12	288.67	-5.16	-56.28
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=N1	REAL250005009371	0	35	0.0	-37.35	305.48	-4.47	-41.82
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250005009372	0	33	0.0	-37.30	298.28	-4.27	-41.57
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=N1	REAL250005009373	1	29	0.0	-43.72	265.98	-7.19	-50.91
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009374	0	32	0.0	-39.53	283.49	-5.33	-44.86
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=N1	REAL250005009375	1	35	0.0	-42.61	299.64	-5.77	-48.38
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250005009376	0	33	0.0	-39.34	290.05	-4.93	-44.27
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=N1	REAL250005009377	1	29	0.0	-43.62	265.61	-7.13	-50.75
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=N1	REAL250005009378	1	35	0.0	-42.65	300.55	-5.44	-48.09
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250005009379	0	34	0.0	-64.48	301.23	-4.34	-68.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009380	0	32	0.0	-39.34	288.31	-4.98	-44.32
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250005009381	0	33	0.0	-61.31	292.75	-5.96	-67.27
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009382	1	35	0.0	-42.67	305.95	-5.61	-48.28
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009383	0	32	0.0	-39.55	283.51	-5.32	-44.87
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250005009384	0	32	0.0	-57.46	283.83	-6.48	-63.94
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250005009385	0	32	0.0	-41.08	283.57	-6.30	-47.38
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250005009386	0	32	0.0	-40.83	283.58	-6.30	-47.13
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250005009387	1	33	0.0	-46.08	290.16	-5.84	-51.92
COC1=NC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250005009388	0	33	0.0	-57.82	300.25	-6.68	-64.50
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=N1	REAL250005009389	0	35	0.0	-60.05	305.91	-5.63	-65.68
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250005009390	0	35	0.0	-38.57	298.87	-5.67	-44.24
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009391	1	32	0.0	-42.16	284.44	-6.38	-48.54
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250005009393	0	33	0.0	-51.02	291.19	-5.43	-56.45
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=N1	REAL250005009394	0	33	0.0	-57.77	298.75	-6.96	-64.73
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009395	0	31	0.0	-41.43	294.06	-4.49	-45.92
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009396	0	35	0.0	-37.85	305.19	-4.48	-42.33
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009397	0	35	0.0	-52.48	305.58	-4.60	-57.08
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009398	0	35	0.0	-39.15	302.32	-4.61	-43.76
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250005009399	0	33	0.0	-61.61	292.73	-5.95	-67.56
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250005009400	0	35	0.0	-58.43	300.12	-5.86	-64.29
COC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250005009401	1	33	0.0	-42.84	295.12	-5.50	-48.34
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=N1	REAL250005009402	0	35	0.0	-63.12	305.12	-5.85	-68.97
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009403	0	32	0.0	-39.53	283.49	-5.32	-44.85
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(OC)N=C2)CC1	REAL250005009404	0	33	0.0	-44.26	294.22	-4.40	-48.66
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250005009405	0	31	0.0	-60.21	283.63	-5.24	-65.45
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250005009406	0	34	0.0	-59.05	298.83	-4.33	-63.38
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009407	1	33	0.0	-40.14	298.77	-5.86	-46.00
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009410	0	35	0.0	-49.58	309.87	-4.44	-54.02
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250005009411	1	34	0.0	-45.89	300.38	-5.37	-51.26
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250005009412	0	32	0.0	-61.74	294.41	-6.33	-68.07
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250005009414	0	34	0.0	-62.87	305.06	-5.25	-68.12
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009419	0	35	0.0	-40.18	302.02	-5.50	-45.68
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009420	0	35	0.0	-39.91	302.02	-5.50	-45.41
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009422	1	35	0.0	-42.66	305.93	-5.61	-48.27
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250005009423	0	30	0.0	-58.96	276.78	-6.41	-65.37
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250005009424	0	34	0.0	-69.99	303.78	-5.23	-75.22
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250005009425	0	34	0.0	-54.41	299.01	-4.52	-58.93
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C12CC(C1)C[NH2+]2	REAL250005009426	0	42	0.0	-50.54	316.85	2.63	-47.91
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009427	0	43	0.0	-69.50	319.24	1.54	-67.96
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250005009428	0	41	0.0	-49.35	314.26	1.34	-48.01
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009429	0	43	0.0	-42.79	314.84	1.57	-41.22
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C1	REAL250005009430	0	42	0.0	-82.21	321.34	1.97	-80.24
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009431	0	41	0.0	-57.83	310.44	1.51	-56.32
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005009432	0	42	0.0	-44.55	312.20	2.74	-41.81
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005009433	0	42	0.0	-42.21	310.81	2.75	-39.46
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CCC[NH2+]1	REAL250005009434	0	41	0.0	-42.41	306.22	2.36	-40.05
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009435	0	40	0.0	-67.46	305.56	0.92	-66.54
CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009436	1	37	0.0	-46.20	283.24	0.19	-46.01
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009437	1	43	0.0	-45.20	318.19	1.87	-43.33
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009438	0	43	0.0	-73.46	327.06	1.71	-71.75
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009439	1	40	0.0	-45.07	302.66	0.84	-44.23
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009441	0	37	0.0	-43.47	284.25	1.45	-42.02
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009443	0	40	0.0	-56.65	305.80	2.00	-54.65
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005009444	0	42	0.0	-39.77	315.86	3.05	-36.72
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009445	0	40	0.0	-43.18	301.21	0.95	-42.23
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC[NH2+]C1	REAL250005009446	0	41	0.0	-59.59	306.32	2.12	-57.47
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009447	0	43	0.0	-40.12	323.10	2.82	-37.30
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009448	0	41	0.0	-40.05	315.92	3.02	-37.03
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009449	1	37	0.0	-46.48	283.82	0.09	-46.39
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009450	0	40	0.0	-42.72	301.72	1.89	-40.83
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009451	1	43	0.0	-46.00	317.87	1.45	-44.55
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1CCC[NH2+]1	REAL250005009452	0	41	0.0	-43.70	308.01	2.21	-41.49
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009453	1	37	0.0	-46.20	283.24	0.19	-46.01
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009454	1	43	0.0	-45.20	318.19	1.87	-43.33
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005009455	0	42	0.0	-72.70	319.45	2.87	-69.83
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009456	0	40	0.0	-42.00	305.93	2.30	-39.70
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C1	REAL250005009457	0	41	0.0	-67.99	310.98	1.28	-66.71
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009458	1	43	0.0	-45.39	323.57	1.69	-43.70
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009459	0	40	0.0	-42.40	301.13	1.99	-40.41
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009460	0	40	0.0	-62.27	301.45	0.82	-61.45
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009461	0	40	0.0	-43.19	301.21	0.96	-42.23
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009462	0	40	0.0	-43.08	301.21	0.96	-42.12
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CCC1	REAL250005009463	1	41	0.0	-52.73	308.38	1.38	-51.35
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009464	0	41	0.0	-63.59	317.86	0.48	-63.11
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009465	0	43	0.0	-66.40	323.53	1.66	-64.74
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009466	0	43	0.0	-60.37	316.13	1.21	-59.16
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009467	1	40	0.0	-45.21	302.66	0.84	-44.37
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C[NH2+]C1	REAL250005009469	0	41	0.0	-56.21	309.40	1.78	-54.43
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009470	0	41	0.0	-64.50	316.49	0.24	-64.26
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009471	0	39	0.0	-44.01	311.68	2.80	-41.21
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009472	0	43	0.0	-40.78	322.81	2.83	-37.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009473	0	43	0.0	-57.42	323.20	2.70	-54.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009474	0	43	0.0	-42.05	319.94	2.66	-39.39
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C1	REAL250005009475	0	41	0.0	-65.95	309.81	1.31	-64.64
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009476	0	43	0.0	-63.39	317.74	1.46	-61.93
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2)C1CC1	REAL250005009477	1	41	0.0	-46.44	309.37	1.85	-44.59
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009478	0	43	0.0	-69.08	322.73	1.45	-67.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009479	0	40	0.0	-42.81	301.72	1.90	-40.91
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250005009480	0	41	0.0	-51.19	311.99	2.85	-48.34
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CC[NH2+]C1	REAL250005009481	0	39	0.0	-68.04	301.26	2.08	-65.96
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CCC[NH2+]C1	REAL250005009482	0	42	0.0	-67.84	316.47	2.97	-64.87
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009483	1	41	0.0	-42.76	316.39	1.44	-41.32
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009486	0	43	0.0	-54.28	327.49	2.85	-51.43
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC=CC1	REAL250005009487	1	42	0.0	-51.94	318.61	1.85	-50.09
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009488	0	40	0.0	-68.17	312.03	0.99	-67.18
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3CC4)C[C@@H]12	REAL250005009490	0	42	0.0	-69.71	323.30	1.99	-67.72
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009495	0	43	0.0	-42.31	319.66	1.75	-40.56
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009496	0	43	0.0	-42.08	319.66	1.76	-40.32
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009498	1	43	0.0	-45.69	324.16	1.61	-44.08
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009499	0	38	0.0	-64.79	294.99	0.81	-63.98
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3CC4)C[C@H]12	REAL250005009500	0	42	0.0	-78.36	321.42	2.08	-76.28
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1C=CC[NH2+]C1	REAL250005009501	0	42	0.0	-59.58	317.22	2.69	-56.89
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009502	1	40	0.0	-47.62	329.36	1.86	-45.76
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009504	0	40	0.0	-44.55	329.99	3.20	-41.35
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009505	1	40	0.0	-47.24	328.98	1.93	-45.31
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009506	1	40	0.0	-47.76	330.76	2.01	-45.75
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009507	0	36	0.0	-71.27	309.30	-0.06	-71.33
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CC1	REAL250005009508	0	34	0.0	-52.25	303.75	-0.23	-52.48
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009509	0	36	0.0	-46.52	304.87	-0.05	-46.57
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250005009510	0	34	0.0	-61.03	300.49	-0.07	-61.10
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)C1CCC[NH2+]1	REAL250005009511	0	34	0.0	-44.64	296.28	0.70	-43.94
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009512	0	33	0.0	-69.22	295.61	-0.72	-69.94
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009513	1	30	0.0	-48.93	273.29	-1.47	-50.40
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009514	1	36	0.0	-47.65	308.23	0.21	-47.44
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009515	0	36	0.0	-74.59	317.11	0.07	-74.52
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009516	1	33	0.0	-47.53	292.12	-0.73	-48.26
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009518	0	30	0.0	-46.03	274.29	-0.18	-46.21
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009520	0	33	0.0	-58.57	295.85	0.37	-58.20
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009521	0	33	0.0	-46.45	291.27	-0.65	-47.10
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)C1CC[NH2+]C1	REAL250005009522	0	34	0.0	-57.97	296.31	0.51	-57.46
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009523	0	36	0.0	-42.62	313.14	1.19	-41.43
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009524	0	34	0.0	-42.56	305.97	1.38	-41.18
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009525	1	30	0.0	-49.14	273.67	-1.54	-50.68
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009526	0	33	0.0	-44.98	291.18	0.33	-44.65
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009527	1	36	0.0	-48.19	307.33	-0.11	-48.30
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)[C@@H]1CCC[NH2+]1	REAL250005009528	0	34	0.0	-45.58	297.45	0.65	-44.93
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009529	1	30	0.0	-49.08	273.67	-1.54	-50.62
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009530	1	36	0.0	-47.82	308.23	0.20	-47.62
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009531	0	33	0.0	-44.51	295.98	0.67	-43.84
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)C1	REAL250005009532	0	34	0.0	-69.09	300.42	-0.30	-69.39
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009533	1	36	0.0	-47.97	313.62	0.04	-47.93
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009534	0	33	0.0	-44.99	291.18	0.33	-44.66
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009535	0	33	0.0	-64.48	291.50	-0.82	-65.30
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009536	0	33	0.0	-46.38	291.26	-0.65	-47.03
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009537	0	33	0.0	-46.71	291.26	-0.65	-47.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CCC1	REAL250005009538	1	34	0.0	-50.78	297.85	-0.18	-50.96
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009539	0	34	0.0	-65.34	307.91	-1.03	-66.37
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009540	0	36	0.0	-67.46	313.58	0.02	-67.44
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009541	0	36	0.0	-62.51	306.17	-0.33	-62.84
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009542	1	33	0.0	-47.55	292.12	-0.73	-48.28
CC1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)C[NH2+]C1	REAL250005009544	0	34	0.0	-57.39	298.87	0.22	-57.17
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009545	0	34	0.0	-63.97	306.54	-1.30	-65.27
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009546	0	32	0.0	-46.48	301.72	1.17	-45.31
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009547	0	36	0.0	-43.21	312.86	1.16	-42.05
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009548	0	36	0.0	-59.48	313.25	1.05	-58.43
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009549	0	36	0.0	-45.94	307.43	1.02	-44.92
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)C1	REAL250005009550	0	34	0.0	-67.98	299.85	-0.33	-68.31
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009551	0	36	0.0	-65.66	307.79	-0.20	-65.86
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21)C1CC1	REAL250005009552	1	34	0.0	-50.56	299.67	-0.01	-50.57
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009553	0	36	0.0	-71.03	312.78	-0.20	-71.23
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009554	0	33	0.0	-44.94	291.18	0.32	-44.62
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CC1	REAL250005009555	0	34	0.0	-49.44	301.91	1.26	-48.18
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)C1=CC[NH2+]C1	REAL250005009556	0	32	0.0	-67.22	291.33	0.39	-66.83
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250005009557	1	34	0.0	-47.64	305.36	-0.19	-47.83
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009560	0	36	0.0	-56.26	317.53	1.22	-55.04
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009566	0	36	0.0	-45.45	309.71	0.15	-45.30
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009567	0	36	0.0	-45.71	309.71	0.15	-45.56
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009569	1	36	0.0	-48.02	313.62	0.04	-47.98
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009570	0	31	0.0	-66.08	284.46	-0.76	-66.84
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009571	1	41	0.0	-44.57	319.89	1.49	-43.08
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009572	1	41	0.0	-45.67	318.91	1.74	-43.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009573	0	41	0.0	-43.30	319.24	1.87	-41.43
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009574	0	39	0.0	-40.32	305.35	2.52	-37.80
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009575	0	41	0.0	-42.37	320.34	1.84	-40.53
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009576	0	42	0.0	-38.19	322.75	3.21	-34.98
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)[C@H]2C[C@H]21	REAL250005009577	0	40	0.0	-76.46	316.48	1.94	-74.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250005009578	0	42	0.0	-48.47	319.27	3.07	-45.40
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CCC1CC[NH2+]2	REAL250005009579	0	40	0.0	-46.22	311.36	2.72	-43.50
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CC(C1)C[NH2+]2	REAL250005009581	0	37	0.0	-52.08	295.41	1.92	-50.16
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CCC(C[NH2+]1)C2	REAL250005009582	0	40	0.0	-48.37	310.93	2.52	-45.85
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009583	1	39	0.0	-47.36	314.89	1.54	-45.82
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009584	0	42	0.0	-62.32	327.56	3.28	-59.04
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009585	0	39	0.0	-57.27	301.51	1.99	-55.28
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CCC[NH2+]CC1	REAL250005009586	0	40	0.0	-76.84	309.45	3.12	-73.72
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009587	0	38	0.0	-70.60	297.75	0.84	-69.76
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009588	0	42	0.0	-52.32	321.74	2.40	-49.92
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009589	0	36	0.0	-48.65	292.87	0.73	-47.92
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009590	0	38	0.0	-63.12	296.09	0.71	-62.41
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009591	0	37	0.0	-81.32	300.55	1.29	-80.03
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009592	0	39	0.0	-45.76	307.66	1.75	-44.01
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009593	1	39	0.0	-52.78	322.93	1.50	-51.28
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009594	0	42	0.0	-75.82	318.58	1.92	-73.90
CCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC[NH2+]1	REAL250005009595	0	42	0.0	-46.32	319.73	3.57	-42.75
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009596	0	39	0.0	-61.39	311.05	2.46	-58.93
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=CO1	REAL250005009597	0	36	0.0	-80.72	304.75	0.60	-80.12
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009599	0	39	0.0	-72.07	310.25	0.20	-71.87
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009600	0	39	0.0	-58.04	311.48	1.45	-56.59
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)(C1)C2	REAL250005009601	0	40	0.0	-85.37	321.45	2.01	-83.36
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009602	0	42	0.0	-54.22	326.05	3.05	-51.17
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009603	0	39	0.0	-72.52	309.72	1.37	-71.15
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009604	0	39	0.0	-39.29	301.38	1.48	-37.81
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009605	0	42	0.0	-68.95	324.83	1.89	-67.06
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009606	0	42	0.0	-47.32	313.44	1.84	-45.48
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009607	0	42	0.0	-59.27	317.65	1.65	-57.62
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009608	0	42	0.0	-70.05	325.77	1.96	-68.09
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[NH2+]1	REAL250005009609	0	42	0.0	-66.44	325.09	2.93	-63.51
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009610	0	36	0.0	-58.76	288.98	0.82	-57.94
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005009611	0	37	0.0	-43.99	295.45	2.40	-41.59
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009612	0	37	0.0	-46.79	292.63	0.57	-46.22
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009613	0	42	0.0	-55.40	337.67	3.71	-51.69
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=CO1	REAL250005009614	1	35	0.0	-56.69	296.09	-2.93	-59.62
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005009615	0	37	0.0	-41.79	289.97	2.05	-39.74
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009616	0	42	0.0	-55.18	326.18	2.78	-52.40
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005009617	0	40	0.0	-72.43	312.60	3.04	-69.39
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005009618	0	40	0.0	-60.48	304.88	2.33	-58.15
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@]12C[C@H]1CCC[NH2+]2	REAL250005009619	0	40	0.0	-48.64	311.07	3.07	-45.57
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC[NH2+]1	REAL250005009620	0	36	0.0	-43.39	284.30	1.70	-41.69
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC[NH2+]CC1	REAL250005009621	0	39	0.0	-67.10	304.30	2.24	-64.86
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009624	0	35	0.0	-68.57	284.07	0.22	-68.35
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC[NH2+]C1	REAL250005009625	0	39	0.0	-64.14	303.58	2.20	-61.94
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009626	1	38	0.0	-46.40	295.36	0.88	-45.52
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009627	1	41	0.0	-47.08	318.26	1.73	-45.35
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009628	0	38	0.0	-74.36	305.57	1.02	-73.34
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009630	1	35	0.0	-45.98	280.14	0.27	-45.71
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250005009633	1	39	0.0	-55.17	304.03	1.35	-53.82
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009634	0	41	0.0	-76.43	327.06	1.80	-74.63
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009636	0	42	0.0	-64.59	321.99	2.94	-61.65
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009637	0	35	0.0	-57.82	284.31	1.31	-56.51
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005009638	0	37	0.0	-44.51	295.38	2.26	-42.25
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009639	1	39	0.0	-49.41	307.24	1.79	-47.62
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009640	0	35	0.0	-44.09	279.72	0.25	-43.84
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009641	1	41	0.0	-51.01	317.52	1.59	-49.42
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC[NH2+]C1	REAL250005009642	0	36	0.0	-61.23	286.53	1.50	-59.73
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009643	0	36	0.0	-68.19	299.98	-2.71	-70.90
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009644	0	41	0.0	-64.04	317.69	0.09	-63.95
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009645	0	39	0.0	-41.73	316.79	3.18	-38.55
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009646	0	42	0.0	-80.32	323.83	1.93	-78.39
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009647	0	39	0.0	-52.75	316.66	2.89	-49.86
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009648	0	38	0.0	-41.40	301.60	2.12	-39.28
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009649	0	41	0.0	-54.42	323.16	2.69	-51.73
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009650	0	36	0.0	-39.85	295.07	2.33	-37.52
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1CCCC[NH2+]1	REAL250005009651	0	39	0.0	-40.42	304.28	2.51	-37.91
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009652	0	35	0.0	-42.10	280.28	1.29	-40.81
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009653	1	38	0.0	-45.58	296.43	0.84	-44.74
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CCC[NH2+]1	REAL250005009654	0	36	0.0	-44.77	286.22	1.57	-43.20
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CCCC[NH2+]1	REAL250005009655	0	39	0.0	-40.40	304.28	2.50	-37.90
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009656	1	38	0.0	-46.27	296.25	1.22	-45.05
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009657	1	41	0.0	-44.77	315.34	1.81	-42.96
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005009658	0	37	0.0	-71.83	298.21	2.28	-69.55
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009659	0	39	0.0	-40.20	305.60	2.47	-37.73
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C[NH2+]CCO1	REAL250005009660	0	37	0.0	-67.21	295.64	0.92	-66.29
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009661	0	35	0.0	-43.29	284.44	1.60	-41.69
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009662	0	36	0.0	-66.80	289.98	0.66	-66.14
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009663	1	38	0.0	-46.67	302.08	0.98	-45.69
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CSC[NH2+]1	REAL250005009664	1	34	0.0	-40.61	284.63	1.49	-39.12
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009665	1	39	0.0	-48.84	314.25	-0.72	-49.56
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009666	0	35	0.0	-43.70	279.64	1.26	-42.44
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009667	1	41	0.0	-46.59	323.58	1.76	-44.83
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009668	0	42	0.0	-67.31	321.99	2.92	-64.39
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009669	0	35	0.0	-63.55	279.96	0.11	-63.44
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[NH2+]CC1	REAL250005009670	0	42	0.0	-55.84	316.93	2.64	-53.20
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC[NH2+]C1	REAL250005009671	0	42	0.0	-44.35	318.02	2.83	-41.52
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[NH2+]C1	REAL250005009672	0	39	0.0	-62.46	304.34	1.91	-60.55
CCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[NH2+]C1	REAL250005009673	0	42	0.0	-51.67	318.84	3.27	-48.40
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009674	0	35	0.0	-44.10	279.29	0.31	-43.79
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009675	0	35	0.0	-43.15	280.37	0.27	-42.88
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009676	0	42	0.0	-78.82	325.22	1.89	-76.93
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009677	0	42	0.0	-61.91	317.80	1.67	-60.24
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009678	0	41	0.0	-43.31	314.82	1.57	-41.74
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005009680	1	36	0.0	-54.15	285.86	0.81	-53.34
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC[NH2+]1	REAL250005009682	0	39	0.0	-47.97	304.31	2.41	-45.56
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009685	0	36	0.0	-64.83	296.37	-0.22	-65.05
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009686	0	41	0.0	-65.26	318.17	1.19	-64.07
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009687	0	38	0.0	-67.72	302.04	0.96	-66.76
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCCC[NH2+]1	REAL250005009688	0	42	0.0	-40.56	315.62	2.90	-37.66
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009689	0	38	0.0	-41.88	294.99	0.83	-41.05
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250005009690	0	36	0.0	-81.95	305.17	0.62	-81.33
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CCC(CC1)[NH2+]2	REAL250005009691	0	40	0.0	-43.72	310.94	2.50	-41.22
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(F)CC[NH2+]C1	REAL250005009692	0	36	0.0	-57.74	292.23	1.50	-56.24
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009693	0	41	0.0	-64.38	316.55	-0.23	-64.61
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009694	1	35	0.0	-44.81	281.22	0.23	-44.58
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009695	0	39	0.0	-41.06	310.33	1.81	-39.25
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C[NH2+]CC12CC2	REAL250005009697	0	40	0.0	-59.94	316.31	2.61	-57.33
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009699	0	41	0.0	-71.27	309.01	1.36	-69.91
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC12CC[NH2+]C2	REAL250005009700	0	40	0.0	-58.22	315.60	2.75	-55.47
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C[NH2+]C1	REAL250005009701	0	36	0.0	-56.58	286.77	1.23	-55.35
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009702	0	36	0.0	-66.75	291.74	-0.41	-67.16
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009703	0	34	0.0	-45.38	290.19	2.10	-43.28
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009706	0	41	0.0	-42.61	323.72	3.04	-39.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005009707	0	39	0.0	-51.94	302.24	2.48	-49.46
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009708	0	38	0.0	-42.06	301.32	2.10	-39.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009709	0	41	0.0	-41.68	322.82	2.87	-38.81
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009710	0	39	0.0	-38.64	313.72	2.84	-35.80
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009711	0	42	0.0	-58.04	320.67	2.80	-55.24
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009712	0	39	0.0	-65.52	306.49	2.24	-63.28
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1C[NH2+]CCO1	REAL250005009713	0	37	0.0	-67.67	295.65	0.92	-66.75
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005009715	0	39	0.0	-44.53	305.22	1.38	-43.15
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009716	1	39	0.0	-43.99	314.34	1.74	-42.25
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009717	0	42	0.0	-68.51	327.44	2.99	-65.52
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009719	1	42	0.0	-47.03	336.39	2.32	-44.71
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1C[NH2+]CCO1	REAL250005009720	0	37	0.0	-65.03	296.55	0.93	-64.10
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250005009721	0	42	0.0	-56.18	319.09	2.67	-53.51
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC1	REAL250005009722	1	39	0.0	-46.00	309.61	1.47	-44.53
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009723	0	38	0.0	-58.63	301.70	1.98	-56.65
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009724	0	38	0.0	-43.25	298.50	1.97	-41.28
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009725	0	36	0.0	-68.18	288.47	0.68	-67.50
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC[NH2+]1	REAL250005009726	0	42	0.0	-51.72	316.33	2.99	-48.73
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009727	0	38	0.0	-64.62	296.25	0.75	-63.87
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC[NH2+]CC1	REAL250005009729	0	42	0.0	-71.50	315.55	2.70	-68.80
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009730	0	42	0.0	-44.71	318.08	2.80	-41.91
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCC[NH2+]C1	REAL250005009731	0	42	0.0	-57.09	314.23	2.81	-54.28
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009732	0	41	0.0	-69.21	327.31	2.89	-66.32
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009733	0	42	0.0	-64.47	325.66	1.95	-62.52
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CSC[NH2+]1	REAL250005009734	1	34	0.0	-40.84	287.38	1.49	-39.35
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009735	0	39	0.0	-44.19	305.74	2.19	-42.00
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009737	1	42	0.0	-52.54	324.96	1.99	-50.55
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009738	0	37	0.0	-39.47	292.28	-1.11	-40.58
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C2[NH2+]CCOC21	REAL250005009739	1	38	0.0	-49.92	293.39	1.19	-48.73
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009740	0	39	0.0	-41.16	313.28	-0.60	-41.76
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C2CCC[NH2+]C21	REAL250005009741	0	40	0.0	-58.23	312.58	2.94	-55.29
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009742	1	36	0.0	-45.87	288.55	1.16	-44.71
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009743	1	42	0.0	-53.83	317.43	1.84	-51.99
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009744	0	42	0.0	-62.42	320.17	2.42	-60.00
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009745	0	38	0.0	-70.19	301.24	0.73	-69.46
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009746	0	42	0.0	-60.09	328.67	3.29	-56.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009747	0	35	0.0	-43.42	279.20	1.34	-42.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009748	0	36	0.0	-52.76	290.54	2.14	-50.62
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009749	1	41	0.0	-46.19	323.14	1.82	-44.37
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12COC(C[NH2+]1)C2	REAL250005009752	0	38	0.0	-47.24	302.67	0.11	-47.13
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009753	0	39	0.0	-69.37	305.04	1.26	-68.11
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC[NH2+]C1	REAL250005009754	0	34	0.0	-69.49	279.70	1.37	-68.12
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CCC[NH2+]C1	REAL250005009755	0	37	0.0	-66.85	295.62	2.27	-64.58
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009756	1	36	0.0	-43.85	294.89	0.74	-43.11
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1CCC[NH2+]C1	REAL250005009759	0	39	0.0	-58.33	304.31	2.19	-56.14
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=CO1	REAL250005009760	0	36	0.0	-52.84	301.59	0.53	-52.31
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009761	0	42	0.0	-64.76	323.93	2.87	-61.89
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009762	0	42	0.0	-44.26	313.86	2.94	-41.32
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009763	0	42	0.0	-64.50	324.29	2.78	-61.72
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009764	0	36	0.0	-77.43	307.10	0.80	-76.63
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009765	0	39	0.0	-42.36	305.47	2.00	-40.36
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009766	0	39	0.0	-41.01	310.33	1.81	-39.20
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C[NH2+]1	REAL250005009767	0	42	0.0	-42.82	319.13	3.04	-39.78
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)OC=C1	REAL250005009768	0	36	0.0	-49.95	299.94	0.46	-49.49
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)[NH2+]C1	REAL250005009769	0	42	0.0	-40.22	325.62	3.01	-37.21
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009770	1	41	0.0	-51.20	309.85	1.45	-49.75
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)[NH2+]C1	REAL250005009771	0	42	0.0	-45.68	318.12	2.79	-42.89
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009772	0	39	0.0	-70.18	317.32	-0.38	-70.56
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1[NH2+]CCC12CC2	REAL250005009773	0	40	0.0	-45.40	313.65	3.05	-42.35
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009775	0	39	0.0	-69.98	312.58	1.48	-68.50
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009776	0	42	0.0	-75.68	331.93	2.21	-73.47
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009777	0	39	0.0	-75.20	310.81	1.38	-73.82
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005009778	0	39	0.0	-56.73	304.95	1.17	-55.56
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)[NH2+]1	REAL250005009779	0	42	0.0	-38.26	325.46	3.20	-35.06
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009780	0	41	0.0	-66.49	320.49	1.77	-64.72
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009781	0	39	0.0	-66.85	310.53	1.72	-65.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009782	0	38	0.0	-55.41	305.99	2.16	-53.25
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009783	0	42	0.0	-68.95	324.83	1.89	-67.06
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC[NH2+]C1	REAL250005009785	0	42	0.0	-66.82	322.83	2.69	-64.13
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009786	0	42	0.0	-43.77	326.07	2.64	-41.13
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009787	0	42	0.0	-42.96	326.11	2.73	-40.23
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC=CC1	REAL250005009788	1	37	0.0	-53.34	296.09	1.27	-52.07
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009789	0	35	0.0	-69.14	290.54	0.27	-68.87
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCC1	REAL250005009790	1	42	0.0	-46.56	321.63	2.32	-44.24
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[C@@H]([NH3+])C1	REAL250005009792	0	42	0.0	-67.46	326.20	1.74	-65.72
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009793	0	42	0.0	-42.46	326.76	2.69	-39.77
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009794	0	39	0.0	-54.85	318.79	2.71	-52.14
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009795	0	42	0.0	-67.07	321.97	2.91	-64.16
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009796	0	42	0.0	-69.04	325.07	1.87	-67.17
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=NO1	REAL250005009798	1	35	0.0	-84.11	299.67	-0.14	-84.25
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009799	0	39	0.0	-65.62	306.89	1.18	-64.44
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)C[C@@H]12	REAL250005009800	0	37	0.0	-68.75	302.10	1.39	-67.36
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250005009803	0	36	0.0	-70.11	303.92	-1.24	-71.35
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=NN1	REAL250005009803	1	36	0.0	-86.67	303.81	-1.23	-87.90
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009804	0	42	0.0	-38.09	322.24	3.21	-34.88
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009806	0	41	0.0	-41.49	311.47	1.73	-39.76
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009807	0	41	0.0	-43.30	314.78	1.57	-41.73
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009808	0	42	0.0	-38.22	322.29	3.21	-35.01
CC12CC(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)(C1)[NH2+]C2	REAL250005009809	0	40	0.0	-49.05	317.68	2.43	-46.62
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009810	0	42	0.0	-50.91	321.81	2.93	-47.98
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CC3C=CC1C3)C[NH2+]C2	REAL250005009812	0	40	0.0	-69.75	314.40	2.72	-67.03
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009813	0	38	0.0	-43.22	297.74	1.11	-42.11
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009814	0	38	0.0	-42.26	298.84	1.07	-41.19
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009815	0	39	0.0	-55.10	305.76	1.21	-53.89
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)(C1)OC2	REAL250005009816	0	38	0.0	-76.96	308.16	-0.97	-77.93
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009819	1	38	0.0	-45.32	302.75	1.00	-44.32
CC1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[NH2+]C1	REAL250005009820	0	42	0.0	-56.44	319.25	2.58	-53.86
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009821	0	38	0.0	-63.23	305.96	0.85	-62.38
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009822	0	39	0.0	-47.42	305.79	1.52	-45.90
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009823	0	33	0.0	-65.45	272.95	0.20	-65.25
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009824	0	40	0.0	-59.77	311.57	1.52	-58.25
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005009825	0	40	0.0	-69.02	311.79	2.61	-66.41
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC[NH2+]CCC1	REAL250005009826	0	40	0.0	-72.14	309.40	2.98	-69.16
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC([NH3+])C1	REAL250005009827	0	39	0.0	-69.84	307.51	1.16	-68.68
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009828	0	40	0.0	-70.46	319.48	2.06	-68.40
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009829	0	42	0.0	-56.79	320.45	2.55	-54.24
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005009830	0	42	0.0	-67.14	329.45	1.83	-65.31
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC=CC1	REAL250005009831	0	40	0.0	-58.94	310.07	2.61	-56.33
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC[NH2+]C12CC2	REAL250005009832	0	40	0.0	-56.40	315.73	2.68	-53.72
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)C[C@H]12	REAL250005009833	0	37	0.0	-77.90	300.81	1.38	-76.52
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C=CC[NH2+]C1	REAL250005009834	0	37	0.0	-58.82	295.79	2.08	-56.74
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005009835	0	40	0.0	-41.85	307.95	2.72	-39.13
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C[NH2+]1	REAL250005009836	0	39	0.0	-56.05	305.85	2.15	-53.90
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009837	1	41	0.0	-50.15	321.55	-0.72	-50.87
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009838	1	41	0.0	-48.50	322.27	-0.95	-49.45
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009839	0	41	0.0	-46.30	322.72	-0.61	-46.91
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009840	0	39	0.0	-44.56	308.43	-0.03	-44.59
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009841	0	41	0.0	-45.81	322.70	-0.60	-46.41
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C12CC(C1)C[NH2+]2	REAL250005009842	0	37	0.0	-55.18	298.37	-0.50	-55.68
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009843	1	39	0.0	-44.40	310.04	-0.84	-45.24
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009844	0	39	0.0	-61.60	303.85	-0.43	-62.03
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009845	0	38	0.0	-73.06	300.71	-1.61	-74.67
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250005009846	0	36	0.0	-53.01	295.16	-1.74	-54.75
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009847	0	38	0.0	-40.46	287.90	-1.51	-41.97
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009848	0	37	0.0	-86.29	302.93	-1.17	-87.46
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009849	0	39	0.0	-50.17	310.01	-0.69	-50.86
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009850	0	39	0.0	-65.49	313.41	0.02	-65.47
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009851	0	39	0.0	-74.59	313.23	-2.25	-76.84
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250005009852	0	39	0.0	-61.95	313.33	-0.98	-62.93
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009853	0	39	0.0	-76.35	312.10	-1.08	-77.43
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009854	0	39	0.0	-44.92	303.71	-0.97	-45.89
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009855	0	36	0.0	-61.29	291.96	-1.62	-62.91
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005009856	0	37	0.0	-48.19	297.45	-0.03	-48.22
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009857	0	37	0.0	-53.55	295.15	-1.91	-55.46
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005009858	0	37	0.0	-40.41	283.95	-0.38	-40.79
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCC[NH2+]1	REAL250005009859	0	36	0.0	-40.81	279.78	-0.74	-41.55
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC[NH2+]CC1	REAL250005009860	0	39	0.0	-71.55	306.62	-0.22	-71.77
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009863	0	35	0.0	-71.13	287.04	-2.22	-73.35
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCC[NH2+]C1	REAL250005009864	0	39	0.0	-59.76	298.12	-0.18	-59.94
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009865	1	38	0.0	-43.41	291.84	-1.22	-44.63
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009866	1	41	0.0	-45.33	313.33	-0.67	-46.00
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009867	0	38	0.0	-76.89	308.53	-1.43	-78.32
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009869	1	35	0.0	-48.88	283.62	-2.21	-51.09
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCCC1	REAL250005009873	1	39	0.0	-51.37	299.06	-1.11	-52.48
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009874	0	41	0.0	-78.71	330.03	-0.65	-79.36
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009876	0	35	0.0	-60.59	287.28	-1.14	-61.73
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005009877	0	37	0.0	-47.20	298.11	-0.15	-47.35
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009878	1	39	0.0	-54.56	309.60	-0.65	-55.21
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009879	0	35	0.0	-47.01	282.68	-2.19	-49.20
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009880	1	41	0.0	-47.55	312.67	-0.79	-48.34
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC[NH2+]C1	REAL250005009881	0	36	0.0	-65.87	288.88	-0.94	-66.81
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009882	0	36	0.0	-70.53	302.95	-5.15	-75.68
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009883	0	39	0.0	-46.05	319.15	0.72	-45.33
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009884	0	39	0.0	-57.12	319.02	0.44	-56.68
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009885	0	38	0.0	-44.17	304.58	-0.34	-44.51
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009886	0	41	0.0	-57.26	326.13	0.25	-57.01
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009887	0	36	0.0	-44.06	297.46	-0.12	-44.18
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1CCCC[NH2+]1	REAL250005009888	0	39	0.0	-44.60	306.63	0.06	-44.54
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009889	0	35	0.0	-46.44	282.61	-1.17	-47.61
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009890	1	38	0.0	-48.99	299.66	-1.28	-50.27
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CCC[NH2+]1	REAL250005009891	0	36	0.0	-41.58	280.52	-0.83	-42.41
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CCCC[NH2+]1	REAL250005009892	0	39	0.0	-45.02	307.14	0.00	-45.02
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009893	1	38	0.0	-49.07	299.73	-1.28	-50.35
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009894	1	41	0.0	-49.20	317.77	-0.64	-49.84
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005009895	0	37	0.0	-76.39	300.80	-0.16	-76.55
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009896	0	39	0.0	-43.41	307.77	0.01	-43.40
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1C[NH2+]CCO1	REAL250005009897	0	37	0.0	-70.40	298.75	-1.51	-71.91
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009898	0	35	0.0	-46.16	287.41	-0.84	-47.00
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009899	0	36	0.0	-71.35	291.65	-1.79	-73.14
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009900	1	38	0.0	-43.68	297.23	-1.40	-45.08
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CSC[NH2+]1	REAL250005009901	1	34	0.0	-43.33	287.58	-0.93	-44.26
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009902	1	39	0.0	-45.88	309.40	-3.10	-48.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009903	0	35	0.0	-40.93	274.79	-1.11	-42.04
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009904	1	41	0.0	-43.71	318.73	-0.62	-44.33
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009905	0	35	0.0	-60.19	275.11	-2.26	-62.45
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC[NH2+]C1	REAL250005009906	0	39	0.0	-65.38	307.32	-0.52	-65.90
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009907	0	35	0.0	-47.02	282.68	-2.19	-49.21
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009908	0	35	0.0	-46.67	282.69	-2.19	-48.86
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009909	0	41	0.0	-44.28	314.88	-0.77	-45.05
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250005009911	1	36	0.0	-57.31	289.04	-1.67	-58.98
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC[NH2+]1	REAL250005009913	0	39	0.0	-52.96	306.70	-0.03	-52.99
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009915	0	36	0.0	-67.12	299.33	-2.66	-69.78
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009916	0	41	0.0	-68.48	321.49	-1.02	-69.50
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009917	0	38	0.0	-70.25	305.01	-1.49	-71.74
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009918	0	38	0.0	-38.90	290.16	-1.55	-40.45
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(F)CC[NH2+]C1	REAL250005009919	0	36	0.0	-61.44	294.63	-0.95	-62.39
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009920	1	35	0.0	-48.73	283.55	-2.23	-50.96
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009921	0	39	0.0	-45.39	312.62	-0.65	-46.04
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009924	0	41	0.0	-73.84	311.98	-1.09	-74.93
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C[NH2+]C1	REAL250005009925	0	36	0.0	-53.63	290.81	-1.28	-54.91
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009926	0	36	0.0	-68.88	298.04	-2.90	-71.78
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009927	1	34	0.0	-48.21	293.16	-0.35	-48.56
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009928	0	41	0.0	-45.46	326.69	0.60	-44.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250005009929	0	39	0.0	-54.61	305.20	0.06	-54.55
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009930	0	38	0.0	-39.35	296.47	-0.27	-39.62
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009931	0	41	0.0	-39.02	317.97	0.49	-38.53
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009932	0	39	0.0	-42.78	314.34	0.41	-42.37
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009933	0	39	0.0	-63.51	299.87	-0.19	-63.70
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1C[NH2+]CCO1	REAL250005009934	0	37	0.0	-70.09	298.65	-1.52	-71.61
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250005009936	0	39	0.0	-48.86	307.58	-1.07	-49.93
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009937	1	39	0.0	-47.95	316.73	-0.72	-48.67
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1C[NH2+]CCO1	REAL250005009939	0	37	0.0	-62.87	290.35	-1.49	-64.36
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CCC1	REAL250005009940	1	39	0.0	-49.84	311.91	-0.99	-50.83
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009941	0	38	0.0	-55.33	296.85	-0.38	-55.71
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009942	0	38	0.0	-40.54	293.59	-0.43	-40.97
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009943	0	36	0.0	-71.32	291.91	-1.78	-73.10
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009944	0	38	0.0	-67.31	299.22	-1.70	-69.01
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009946	0	41	0.0	-71.71	330.28	0.45	-71.26
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CSC[NH2+]1	REAL250005009947	1	34	0.0	-45.10	289.64	-0.95	-46.05
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009948	0	39	0.0	-46.85	309.19	-0.17	-47.02
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009950	0	37	0.0	-45.12	295.24	-3.59	-48.71
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009951	0	39	0.0	-44.75	315.59	-3.06	-47.81
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009952	1	36	0.0	-50.26	290.92	-1.28	-51.54
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009953	0	38	0.0	-66.76	296.39	-1.64	-68.40
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009954	0	35	0.0	-46.33	282.69	-1.16	-47.49
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250005009955	0	36	0.0	-55.66	293.51	-0.28	-55.94
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009956	1	41	0.0	-49.16	326.62	-0.66	-49.82
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009959	0	39	0.0	-71.78	308.38	-1.16	-72.94
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC[NH2+]C1	REAL250005009960	0	34	0.0	-72.29	282.84	-1.07	-73.36
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CCC[NH2+]C1	REAL250005009961	0	37	0.0	-72.21	298.01	-0.18	-72.39
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009962	1	36	0.0	-43.31	288.97	-1.62	-44.93
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1CCC[NH2+]C1	REAL250005009965	0	39	0.0	-67.27	306.54	-0.21	-67.48
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009966	0	36	0.0	-79.96	310.06	-1.64	-81.60
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009967	0	39	0.0	-44.68	308.44	-0.44	-45.12
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009968	0	39	0.0	-45.35	312.70	-0.63	-45.98
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009969	1	41	0.0	-47.15	305.11	-1.02	-48.17
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009970	0	39	0.0	-72.77	320.29	-2.82	-75.59
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009971	0	39	0.0	-65.96	308.15	-0.95	-66.91
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009972	0	39	0.0	-79.35	313.18	-1.06	-80.41
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250005009973	0	39	0.0	-58.42	307.90	-1.26	-59.68
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009974	0	41	0.0	-69.08	323.46	-0.67	-69.75
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250005009975	0	39	0.0	-69.76	313.93	-0.77	-70.53
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009976	0	38	0.0	-58.18	308.96	-0.29	-58.47
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC=CC1	REAL250005009978	1	37	0.0	-49.77	291.13	-1.18	-50.95
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009979	0	35	0.0	-65.27	285.68	-2.11	-67.38
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009980	0	39	0.0	-57.57	321.76	0.27	-57.30
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009982	0	39	0.0	-61.57	301.57	-1.25	-62.82
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3O4)C[C@@H]12	REAL250005009983	0	37	0.0	-67.41	295.77	-1.05	-68.46
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009987	0	41	0.0	-45.63	317.88	-0.87	-46.50
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009988	0	41	0.0	-44.63	315.36	-0.77	-45.40
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009990	0	38	0.0	-46.15	301.21	-1.37	-47.52
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009991	0	38	0.0	-45.78	301.13	-1.39	-47.17
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009992	0	39	0.0	-52.89	299.82	-1.21	-54.10
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009995	1	38	0.0	-49.21	305.11	-1.43	-50.64
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009996	0	38	0.0	-67.92	300.86	-1.60	-69.52
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009997	0	39	0.0	-47.09	305.48	-0.70	-47.79
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009998	0	33	0.0	-68.13	276.27	-2.27	-70.40
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC([NH3+])C1	REAL250005009999	0	39	0.0	-72.45	310.19	-1.27	-73.72
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3O4)C[C@H]12	REAL250005010000	0	37	0.0	-74.94	294.59	-1.01	-75.95
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1C=CC[NH2+]C1	REAL250005010001	0	37	0.0	-62.98	297.88	-0.36	-63.34
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C[NH2+]1	REAL250005010002	0	39	0.0	-61.22	308.83	-0.33	-61.55
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005010003	1	43	0.0	-45.21	347.29	-1.79	-47.00
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005010004	1	43	0.0	-47.05	346.20	-1.59	-48.64
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010005	0	43	0.0	-42.94	347.59	-1.50	-44.44
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005010006	0	41	0.0	-40.84	332.99	-0.80	-41.64
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010007	0	43	0.0	-42.91	347.74	-1.45	-44.36
COCC(COC)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005010008	0	39	0.0	-50.39	323.30	-1.36	-51.75
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010009	1	41	0.0	-46.77	342.81	-1.77	-48.54
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005010010	0	41	0.0	-57.26	328.95	-1.29	-58.55
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005010011	0	40	0.0	-68.66	325.67	-2.48	-71.14
COCC(COC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005010012	0	38	0.0	-49.40	320.25	-2.56	-51.96
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005010013	0	40	0.0	-61.72	324.14	-2.56	-64.28
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005010014	0	39	0.0	-80.33	327.80	-2.05	-82.38
COCC(COC)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005010015	0	41	0.0	-46.56	334.79	-1.57	-48.13
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C(COC)COC)C1	REAL250005010016	0	41	0.0	-60.54	337.97	-0.86	-61.40
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005010017	0	41	0.0	-70.01	338.31	-3.11	-73.12
COCC(COC)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005010018	0	41	0.0	-59.84	338.77	-1.90	-61.74
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005010019	0	41	0.0	-71.51	338.03	-1.90	-73.41
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005010020	0	41	0.0	-40.90	328.80	-1.83	-42.73
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005010021	0	38	0.0	-57.56	317.01	-2.45	-60.01
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005010022	0	39	0.0	-44.44	322.28	-0.86	-45.30
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005010023	0	39	0.0	-48.47	319.80	-2.77	-51.24
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005010024	0	39	0.0	-42.66	317.34	-1.24	-43.90
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005010025	0	38	0.0	-42.63	313.36	-1.67	-44.30
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005010026	0	41	0.0	-66.48	331.72	-1.04	-67.52
COCC(COC)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005010027	0	37	0.0	-66.73	312.13	-3.05	-69.78
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005010028	0	41	0.0	-62.06	331.58	-1.08	-63.14
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005010029	1	34	0.0	-46.84	289.80	-3.80	-50.64
COCC(COC)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005010030	1	40	0.0	-46.16	323.85	-2.45	-48.61
COCC(COC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005010031	1	43	0.0	-47.06	346.20	-1.59	-48.65
COCC(COC)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005010032	0	40	0.0	-71.92	333.62	-2.26	-74.18
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010034	1	37	0.0	-45.49	308.50	-3.10	-48.59
C[NH2+]CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010036	0	34	0.0	-44.16	290.67	-2.56	-46.72
COCC(COC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005010038	1	41	0.0	-53.90	332.40	-2.02	-55.92
COCC(COC)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005010039	0	43	0.0	-73.95	354.99	-1.52	-75.47
C[NH2+]CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010041	0	37	0.0	-56.47	312.38	-1.97	-58.44
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005010042	0	39	0.0	-43.52	322.68	-1.03	-44.55
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005010043	1	41	0.0	-50.17	334.48	-1.54	-51.71
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005010044	0	37	0.0	-43.79	307.65	-3.06	-46.85
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010045	1	43	0.0	-49.89	345.31	-1.73	-51.62
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005010046	0	38	0.0	-55.63	312.74	-1.89	-57.52
COCC(COC)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005010047	0	38	0.0	-66.32	328.04	-5.98	-72.30
COCC(COC)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005010048	0	41	0.0	-42.72	344.03	-0.16	-42.88
COCC(COC)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005010049	0	41	0.0	-53.02	343.90	-0.44	-53.46
COCC(COC)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005010050	0	40	0.0	-40.74	329.66	-1.15	-41.89
COCC(COC)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005010051	0	43	0.0	-53.11	351.22	-0.58	-53.69
COCC(COC)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005010052	0	38	0.0	-40.69	322.48	-0.96	-41.65
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005010053	1	34	0.0	-46.87	289.67	-3.85	-50.72
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005010054	0	41	0.0	-41.61	332.03	-0.91	-42.52
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010055	0	37	0.0	-43.00	307.56	-2.04	-45.04
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005010056	1	40	0.0	-45.77	324.75	-2.12	-47.89
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005010057	0	38	0.0	-42.58	313.40	-1.65	-44.23
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005010058	0	41	0.0	-41.62	332.03	-0.91	-42.53
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005010059	1	34	0.0	-47.10	290.19	-3.87	-50.97
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005010060	1	40	0.0	-46.20	323.44	-2.46	-48.66
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010061	1	43	0.0	-45.80	342.77	-1.49	-47.29
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005010062	0	39	0.0	-71.24	325.62	-1.00	-72.24
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005010063	0	41	0.0	-40.29	333.10	-0.78	-41.07
COCC(COC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005010064	0	39	0.0	-65.08	323.78	-2.36	-67.44
CC[NH2+]CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010065	0	37	0.0	-42.74	312.51	-1.67	-44.41
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005010066	0	38	0.0	-66.59	316.94	-2.62	-69.21
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010067	1	40	0.0	-45.93	330.00	-2.33	-48.26
COCC(COC)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005010068	1	36	0.0	-43.73	313.18	-1.84	-45.57
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010069	1	41	0.0	-48.17	342.18	-4.04	-52.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010070	0	37	0.0	-43.02	307.57	-2.05	-45.07
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010071	1	43	0.0	-45.84	351.65	-1.51	-47.35
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005010072	0	37	0.0	-62.13	307.90	-3.21	-65.34
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005010073	0	41	0.0	-56.71	332.25	-1.33	-58.04
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005010074	0	37	0.0	-43.68	307.65	-3.06	-46.74
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005010075	0	37	0.0	-43.81	307.65	-3.06	-46.87
COCC(COC)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005010076	0	43	0.0	-42.78	342.75	-1.76	-44.54
COCC(COC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005010077	1	38	0.0	-53.36	313.85	-2.53	-55.89
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005010079	0	41	0.0	-48.44	331.72	-0.86	-49.30
COCC(COC)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005010081	0	38	0.0	-62.83	324.43	-3.49	-66.32
COCC(COC)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005010082	0	43	0.0	-63.83	346.49	-1.87	-65.70
COCC(COC)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005010083	0	40	0.0	-65.82	329.96	-2.36	-68.18
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005010084	0	40	0.0	-41.14	322.93	-2.48	-43.62
COCC(COC)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005010085	0	38	0.0	-55.86	318.85	-1.86	-57.72
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010086	1	37	0.0	-45.55	308.50	-3.10	-48.65
COCC(COC)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005010087	0	41	0.0	-41.69	333.53	-1.27	-42.96
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005010089	0	43	0.0	-69.35	337.07	-1.92	-71.27
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005010090	0	38	0.0	-55.69	315.38	-2.12	-57.81
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005010091	0	38	0.0	-64.30	323.06	-3.74	-68.04
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010092	1	36	0.0	-44.82	318.11	-1.22	-46.04
COCC(COC)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005010093	0	43	0.0	-42.05	351.78	-0.23	-42.28
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(COC)COC)CCC1	REAL250005010094	0	41	0.0	-50.29	330.11	-0.84	-51.13
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010095	0	40	0.0	-41.40	329.25	-1.22	-42.62
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010096	0	43	0.0	-40.94	350.87	-0.39	-41.33
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005010097	0	41	0.0	-39.32	339.23	-0.49	-39.81
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005010098	0	41	0.0	-65.01	333.14	-1.05	-66.06
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005010099	0	39	0.0	-65.16	323.64	-2.39	-67.55
COCC(COC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005010100	0	41	0.0	-44.60	331.24	-2.01	-46.61
COCC(COC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005010101	1	41	0.0	-45.69	339.95	-1.55	-47.24
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005010102	0	39	0.0	-65.11	323.78	-2.34	-67.45
COCC(COC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005010103	1	41	0.0	-46.68	336.54	-1.70	-48.38
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010104	0	40	0.0	-57.22	329.63	-1.34	-58.56
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010105	0	40	0.0	-42.59	326.50	-1.32	-43.91
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005010106	0	38	0.0	-65.36	316.23	-2.71	-68.07
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005010107	0	40	0.0	-63.14	324.17	-2.58	-65.72
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010108	0	43	0.0	-66.84	355.38	-0.38	-67.22
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005010109	1	36	0.0	-43.69	313.32	-1.81	-45.50
COCC(COC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005010110	0	41	0.0	-44.91	328.64	-0.99	-45.90
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005010112	0	39	0.0	-41.35	319.85	-4.42	-45.77
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250005010113	0	41	0.0	-41.80	340.54	-3.94	-45.74
COCC(COC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005010114	1	38	0.0	-45.88	319.33	-2.17	-48.05
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005010115	0	40	0.0	-68.35	329.16	-2.59	-70.94
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010116	0	37	0.0	-43.01	307.56	-2.05	-45.06
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(COC)COC)CC1	REAL250005010117	0	38	0.0	-50.60	320.47	-1.55	-52.15
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010118	1	43	0.0	-45.93	351.50	-1.55	-47.48
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005010120	0	41	0.0	-69.32	333.94	-2.08	-71.40
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005010121	0	36	0.0	-67.08	307.83	-1.90	-68.98
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005010122	0	39	0.0	-66.79	322.90	-1.06	-67.85
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010123	1	38	0.0	-43.28	322.94	-2.53	-45.81
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005010126	0	41	0.0	-62.40	331.59	-1.08	-63.48
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005010127	0	41	0.0	-41.81	333.39	-1.31	-43.12
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005010128	0	41	0.0	-41.80	334.03	-1.28	-43.08
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005010129	1	43	0.0	-49.70	338.03	-1.90	-51.60
COCC(COC)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005010130	0	41	0.0	-67.92	345.25	-3.70	-71.62
COCC(COC)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005010131	0	41	0.0	-67.98	340.92	-1.88	-69.86
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005010132	0	41	0.0	-70.11	337.74	-1.92	-72.03
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005010133	0	41	0.0	-55.04	332.81	-2.15	-57.19
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010134	0	43	0.0	-64.60	348.56	-1.50	-66.10
COCC(COC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005010135	0	41	0.0	-65.00	338.90	-1.65	-66.65
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010136	0	40	0.0	-54.03	334.06	-1.12	-55.15
COCC(COC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005010138	1	39	0.0	-52.28	324.45	-2.10	-54.38
COCC(COC)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005010139	0	37	0.0	-67.26	318.60	-2.99	-70.25
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010140	0	41	0.0	-53.69	346.71	-0.60	-54.29
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005010142	0	41	0.0	-56.32	331.69	-1.93	-58.25
COCC(COC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005010143	0	39	0.0	-68.55	329.11	-1.96	-70.51
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005010147	0	43	0.0	-41.46	339.84	-1.65	-43.11
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005010148	0	43	0.0	-41.30	340.25	-1.66	-42.96
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010150	0	40	0.0	-42.87	326.23	-2.21	-45.08
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010151	0	40	0.0	-42.91	326.09	-2.26	-45.17
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005010152	0	41	0.0	-55.00	333.13	-2.12	-57.12
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010155	1	40	0.0	-45.90	330.13	-2.28	-48.18
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005010156	0	41	0.0	-49.42	333.95	-1.60	-51.02
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005010157	0	35	0.0	-63.95	300.98	-3.09	-67.04
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005010158	0	41	0.0	-68.08	335.56	-2.13	-70.21
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005010159	0	39	0.0	-76.88	327.99	-1.89	-78.77
COCC(COC)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005010160	0	39	0.0	-58.86	323.07	-1.25	-60.11
COCC(COC)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005010161	0	41	0.0	-59.17	334.18	-1.13	-60.30
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010162	0	38	0.0	-54.26	308.29	-3.43	-57.69
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010163	1	32	0.0	-46.78	276.19	-4.59	-51.37
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010164	1	32	0.0	-44.04	276.84	-4.83	-48.87
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010165	0	32	0.0	-41.87	277.27	-4.44	-46.31
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010166	0	30	0.0	-39.54	262.70	-3.83	-43.37
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010167	0	32	0.0	-42.81	277.27	-4.45	-47.26
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)CC12	REAL250005010168	0	34	0.0	-75.37	287.13	-3.99	-79.36
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010169	0	33	0.0	-37.61	279.20	-3.09	-40.70
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)[C@H]2C[C@H]21	REAL250005010170	0	31	0.0	-68.99	273.80	-4.39	-73.38
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2CCC1CC2	REAL250005010171	1	37	0.0	-48.47	294.24	-3.49	-51.96
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250005010172	1	33	0.0	-45.11	276.18	-3.26	-48.37
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC1CC[NH2+]2	REAL250005010174	1	31	0.0	-44.24	266.67	-3.49	-47.73
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CC(C1)C[NH2+]2	REAL250005010176	1	28	0.0	-45.58	253.00	-4.42	-50.00
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC(C[NH2+]1)C2	REAL250005010177	1	31	0.0	-43.62	267.76	-3.77	-47.39
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CC1C[NH2+]CCC2	REAL250005010178	0	34	0.0	-64.83	282.29	-2.48	-67.31
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010179	0	37	0.0	-69.36	311.15	-3.13	-72.49
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010180	1	30	0.0	-45.33	272.64	-4.78	-50.11
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010181	0	35	0.0	-42.03	298.77	-3.66	-45.69
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250005010182	0	27	0.0	-77.55	270.80	-4.70	-82.25
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010183	0	35	0.0	-42.92	298.77	-3.67	-46.59
N#CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]CC1	REAL250005010184	0	34	0.0	-63.30	296.57	-3.24	-66.54
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010185	0	33	0.0	-57.97	285.60	-3.09	-61.06
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010186	0	31	0.0	-41.03	278.87	-3.33	-44.36
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010187	0	37	0.0	-64.09	283.77	-3.04	-67.13
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010188	0	30	0.0	-51.74	262.25	-4.16	-55.90
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CCC[NH2+]CC1	REAL250005010189	0	31	0.0	-68.95	267.46	-3.25	-72.20
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010190	0	35	0.0	-48.60	285.67	-4.73	-53.33
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010191	0	36	0.0	-44.65	284.30	-4.08	-48.73
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010192	0	33	0.0	-57.13	278.33	-3.91	-61.04
COCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]C1	REAL250005010194	0	34	0.0	-53.32	292.69	-4.85	-58.17
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010195	1	33	0.0	-56.24	302.18	-4.04	-60.28
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010196	0	28	0.0	-75.14	257.48	-5.06	-80.20
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010198	1	30	0.0	-45.47	264.32	-4.61	-50.08
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)[NH3+]	REAL250005010199	0	35	0.0	-44.34	282.55	-3.82	-48.16
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010200	0	38	0.0	-43.12	292.56	-3.34	-46.46
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010201	1	30	0.0	-51.10	280.68	-4.82	-55.92
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010202	0	33	0.0	-65.71	278.28	-4.43	-70.14
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC12CCC[NH2+]C2	REAL250005010203	0	34	0.0	-47.71	290.88	-2.79	-50.50
CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]1	REAL250005010204	1	33	0.0	-44.08	277.15	-2.94	-47.02
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010205	0	30	0.0	-57.81	267.54	-3.90	-61.71
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CO1	REAL250005010206	0	27	0.0	-74.11	262.57	-5.72	-79.83
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010208	0	33	0.0	-72.99	308.02	-3.93	-76.92
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010209	0	30	0.0	-67.32	268.03	-6.05	-73.37
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010210	0	30	0.0	-42.98	264.99	-4.83	-47.81
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)C2	REAL250005010211	0	31	0.0	-79.24	278.58	-4.34	-83.58
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2(CCC2)C1	REAL250005010212	1	34	0.0	-45.45	290.35	-3.65	-49.10
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010213	0	32	0.0	-77.71	290.02	-2.71	-80.42
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010214	0	38	0.0	-46.07	301.85	-3.73	-49.80
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010215	0	33	0.0	-55.62	278.98	-3.37	-58.99
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250005010216	0	37	0.0	-69.96	313.18	-1.94	-71.90
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010217	0	30	0.0	-68.28	267.71	-4.88	-73.16
O=C([N-]S(=O)(=O)C1=NNN=C1)C(F)C1CC[NH2+]C1	REAL250005010218	0	30	0.0	-59.98	266.24	-4.10	-64.08
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010219	0	31	0.0	-48.05	270.08	-6.87	-54.92
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010221	0	30	0.0	-37.58	258.32	-4.85	-42.43
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010222	0	33	0.0	-66.55	281.87	-4.43	-70.98
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010223	0	33	0.0	-46.05	270.99	-4.37	-50.42
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010224	0	33	0.0	-56.97	275.34	-4.63	-61.60
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010225	0	36	0.0	-46.11	288.11	-3.89	-50.00
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010226	0	33	0.0	-66.28	282.99	-4.37	-70.65
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]1	REAL250005010227	0	33	0.0	-61.09	282.25	-3.39	-64.48
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2C=CC1[NH2+]C2	REAL250005010229	0	32	0.0	-57.99	273.22	-3.34	-61.33
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC(C2CC2)[NH2+]1	REAL250005010230	1	34	0.0	-38.76	295.48	-2.49	-41.25
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[NH2+]CC12CCCC2	REAL250005010233	1	34	0.0	-48.04	287.45	-3.51	-51.55
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010234	1	34	0.0	-49.05	294.21	-5.06	-54.11
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010235	0	31	0.0	-61.94	269.01	-5.36	-67.30
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005010236	1	28	0.0	-42.61	251.82	-3.92	-46.53
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010237	0	34	0.0	-69.11	296.09	-2.73	-71.84
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250005010238	0	32	0.0	-54.89	276.55	-5.56	-60.45
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCOC1	REAL250005010239	0	34	0.0	-53.79	279.82	-5.31	-59.10
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010240	0	28	0.0	-46.13	249.44	-5.62	-51.75
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC(C[NH3+])=C1	REAL250005010242	0	30	0.0	-76.81	280.00	-5.01	-81.82
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010243	0	30	0.0	-46.66	274.26	-5.58	-52.24
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010244	0	33	0.0	-52.30	295.27	-2.59	-54.89
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010245	0	34	0.0	-56.79	292.71	-2.77	-59.56
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=CO1	REAL250005010246	1	26	0.0	-56.86	253.03	-9.22	-66.08
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1(F)F	REAL250005010247	0	27	0.0	-58.17	258.02	-5.31	-63.48
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250005010248	0	34	0.0	-56.56	282.99	-3.14	-59.70
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010249	0	34	0.0	-56.97	297.28	-2.90	-59.87
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010250	0	36	0.0	-66.88	289.93	-3.51	-70.39
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005010252	0	28	0.0	-40.36	245.19	-4.12	-44.48
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010253	0	33	0.0	-53.54	282.98	-3.50	-57.04
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250005010254	0	33	0.0	-84.45	304.47	-5.19	-89.64
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005010255	0	31	0.0	-34.59	258.91	-2.85	-37.44
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005010256	0	31	0.0	-56.88	261.45	-3.95	-60.83
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250005010257	1	31	0.0	-44.19	268.12	-3.32	-47.51
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]CC1	REAL250005010258	0	30	0.0	-63.58	261.26	-4.08	-67.66
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005010261	0	30	0.0	-82.88	279.18	-3.77	-86.65
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC[NH2+]C1	REAL250005010262	0	30	0.0	-58.51	261.14	-4.09	-62.60
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010264	1	32	0.0	-44.25	277.30	-4.84	-49.09
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010267	1	35	0.0	-40.80	294.80	-3.03	-43.83
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010269	0	35	0.0	-72.67	306.31	-3.74	-76.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250005010271	1	30	0.0	-48.27	262.21	-5.02	-53.29
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250005010272	0	33	0.0	-41.30	294.06	-2.98	-44.28
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010273	0	30	0.0	-74.24	279.18	-3.79	-78.03
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010274	0	32	0.0	-70.65	284.81	-4.52	-75.17
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010279	0	33	0.0	-61.49	278.92	-3.34	-64.83
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005010280	1	28	0.0	-42.22	252.35	-4.03	-46.25
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250005010282	1	30	0.0	-46.00	264.17	-4.52	-50.52
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010283	1	32	0.0	-44.58	275.27	-4.74	-49.32
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC12CC[NH2+]CC2	REAL250005010284	0	34	0.0	-62.30	289.45	-2.80	-65.10
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010285	0	27	0.0	-64.21	257.73	-9.02	-73.23
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010286	0	32	0.0	-61.14	274.66	-6.20	-67.34
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010287	1	30	0.0	-41.03	273.86	-3.15	-44.18
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010288	0	33	0.0	-59.43	275.34	-4.59	-64.02
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010289	0	30	0.0	-50.69	273.73	-3.44	-54.13
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010291	0	32	0.0	-50.79	280.91	-3.63	-54.42
COC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]CC1	REAL250005010292	0	34	0.0	-51.69	280.15	-5.27	-56.96
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1CCCC[NH2+]1	REAL250005010293	1	30	0.0	-40.11	261.24	-3.83	-43.94
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010294	1	30	0.0	-48.55	282.92	-4.86	-53.41
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CCCC[NH2+]1	REAL250005010296	1	30	0.0	-39.72	261.26	-3.83	-43.55
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010297	1	30	0.0	-47.64	282.92	-4.87	-52.51
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010298	1	32	0.0	-44.58	272.31	-4.52	-49.10
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005010299	0	28	0.0	-67.18	255.11	-4.07	-71.25
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010300	0	30	0.0	-39.57	262.56	-3.81	-43.38
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010301	0	36	0.0	-65.04	301.34	-2.66	-67.70
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CCO1	REAL250005010302	0	28	0.0	-60.59	253.47	-5.28	-65.87
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010304	0	36	0.0	-67.83	301.35	-2.64	-70.47
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010305	0	34	0.0	-67.50	295.48	-3.61	-71.11
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010307	1	30	0.0	-46.70	272.00	-7.04	-53.74
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010308	1	32	0.0	-44.52	281.33	-4.56	-49.08
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010310	0	33	0.0	-64.08	278.91	-3.36	-67.44
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250005010311	0	33	0.0	-46.69	292.33	-2.61	-49.30
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]CC1	REAL250005010312	0	33	0.0	-53.87	274.98	-3.67	-57.54
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]C1	REAL250005010313	0	33	0.0	-44.43	274.95	-3.45	-47.88
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]C1	REAL250005010314	0	30	0.0	-56.92	261.80	-4.38	-61.30
CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]C1	REAL250005010315	0	33	0.0	-48.73	276.53	-3.10	-51.83
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010317	0	33	0.0	-73.98	281.87	-4.43	-78.41
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010318	0	33	0.0	-59.44	275.34	-4.61	-64.05
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010319	0	32	0.0	-41.56	272.57	-4.71	-46.27
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]1	REAL250005010322	1	30	0.0	-43.77	261.69	-4.09	-47.86
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010323	0	31	0.0	-39.82	270.28	-5.48	-45.30
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CS1	REAL250005010326	1	26	0.0	-76.20	265.43	-6.92	-83.12
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010327	0	32	0.0	-60.91	275.92	-5.13	-66.04
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010330	0	33	0.0	-44.56	300.51	-3.99	-48.55
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]1	REAL250005010331	1	34	0.0	-42.89	291.65	-2.31	-45.20
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCCC[NH2+]1	REAL250005010333	1	33	0.0	-38.86	273.26	-3.40	-42.26
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250005010335	0	27	0.0	-76.15	262.12	-5.71	-81.86
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC(CC1)[NH2+]2	REAL250005010336	1	31	0.0	-42.90	267.79	-3.91	-46.81
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(F)CC[NH2+]C1	REAL250005010337	0	27	0.0	-54.39	248.63	-4.84	-59.23
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010338	0	32	0.0	-59.21	274.23	-6.52	-65.73
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010339	1	34	0.0	-41.73	298.26	-4.36	-46.09
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250005010340	0	30	0.0	-41.59	263.08	-4.27	-45.86
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CC12CC2	REAL250005010344	0	31	0.0	-58.74	273.19	-3.73	-62.47
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010346	0	32	0.0	-66.80	266.76	-4.87	-71.67
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC12CC[NH2+]C2	REAL250005010347	0	31	0.0	-57.21	275.21	-3.54	-60.75
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CCC1(F)F	REAL250005010348	0	30	0.0	-68.27	270.33	-3.98	-72.25
O=C([N-]S(=O)(=O)C1=NNN=C1)C1([NH2+]C2CC2)CCC1	REAL250005010349	1	34	0.0	-45.30	289.74	-1.75	-47.05
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005010350	0	28	0.0	-65.93	269.52	-6.58	-72.51
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010354	1	38	0.0	-42.42	284.87	-2.10	-44.52
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010356	0	34	0.0	-58.31	293.20	-5.15	-63.46
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010357	1	35	0.0	-46.28	294.03	-3.94	-50.22
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010358	1	32	0.0	-40.39	281.47	-3.27	-43.66
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250005010360	1	30	0.0	-45.53	259.86	-3.86	-49.39
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010361	1	32	0.0	-39.32	280.57	-3.46	-42.78
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010362	1	30	0.0	-37.88	268.91	-3.48	-41.36
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010364	0	31	0.0	-67.14	273.34	-4.75	-71.89
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010365	0	33	0.0	-42.77	271.38	-3.29	-46.06
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250005010366	0	29	0.0	-83.27	278.74	-7.41	-90.68
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010367	0	30	0.0	-62.36	262.83	-4.06	-66.42
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[NH2+]CCO1	REAL250005010368	0	28	0.0	-60.38	253.32	-5.26	-65.64
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250005010370	0	30	0.0	-43.88	262.14	-4.90	-48.78
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C[NH2+]CCO1	REAL250005010371	0	31	0.0	-45.03	267.33	-5.64	-50.67
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010373	1	30	0.0	-44.48	269.63	-4.53	-49.01
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010374	0	33	0.0	-63.43	285.11	-3.30	-66.73
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2C[NH2+]CC2=C1	REAL250005010375	1	31	0.0	-78.16	282.27	-2.50	-80.66
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010377	1	33	0.0	-44.29	294.14	-3.99	-48.28
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1C[NH2+]CCO1	REAL250005010378	0	28	0.0	-60.46	253.32	-5.26	-65.72
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010379	0	35	0.0	-40.59	285.98	-4.22	-44.81
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250005010380	0	33	0.0	-48.39	274.92	-3.61	-52.00
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCC1	REAL250005010381	1	30	0.0	-45.17	266.07	-4.75	-49.92
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC[NH2+]1	REAL250005010384	1	33	0.0	-45.70	273.99	-3.31	-49.01
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010386	0	30	0.0	-44.53	270.63	-3.66	-48.19
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC[NH2+]CC1	REAL250005010387	0	33	0.0	-66.39	272.66	-3.63	-70.02
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010388	1	33	0.0	-45.01	275.02	-3.48	-48.49
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCC[NH2+]C1	REAL250005010389	0	33	0.0	-53.63	272.42	-3.55	-57.18
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=N1	REAL250005010390	0	29	0.0	-65.88	274.51	-5.63	-71.51
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010391	0	32	0.0	-63.80	285.06	-3.43	-67.23
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005010392	0	33	0.0	-81.04	296.89	-3.06	-84.10
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010396	1	35	0.0	-44.68	298.89	-4.04	-48.72
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010397	0	33	0.0	-55.71	277.95	-4.55	-60.26
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2CCC1[NH2+]C2	REAL250005010398	0	34	0.0	-59.10	277.78	-3.22	-62.32
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010399	0	35	0.0	-41.14	285.83	-4.21	-45.35
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010400	0	36	0.0	-39.34	303.12	-2.79	-42.13
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010402	1	30	0.0	-41.99	263.86	-4.14	-46.13
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CC[NH2+]CC2)CC1	REAL250005010403	0	37	0.0	-69.83	304.30	-2.17	-72.00
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010405	1	33	0.0	-48.46	282.05	-4.34	-52.80
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010406	1	36	0.0	-46.80	290.62	-3.65	-50.45
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCOC1	REAL250005010408	1	31	0.0	-51.92	266.01	-6.49	-58.41
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010409	0	35	0.0	-42.49	290.44	-4.07	-46.56
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010410	0	36	0.0	-55.86	301.42	-2.40	-58.26
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005010411	0	33	0.0	-84.98	300.69	-2.98	-87.96
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010412	1	32	0.0	-55.46	293.65	-5.29	-60.75
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250005010414	0	36	0.0	-61.90	299.00	-3.62	-65.52
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010416	0	28	0.0	-39.32	249.53	-7.46	-46.78
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C2[NH2+]CCOC21	REAL250005010417	1	29	0.0	-56.76	261.17	-5.75	-62.51
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010418	0	30	0.0	-41.35	270.22	-6.88	-48.23
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C2CCC[NH2+]C21	REAL250005010419	0	31	0.0	-43.95	258.23	-3.07	-47.02
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010420	0	32	0.0	-43.54	288.93	-5.16	-48.70
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010421	1	33	0.0	-49.15	276.23	-4.39	-53.54
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010423	0	33	0.0	-53.68	275.98	-3.92	-57.60
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010424	0	29	0.0	-43.62	270.01	-7.14	-50.76
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010425	0	36	0.0	-58.23	286.28	-3.27	-61.50
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010426	0	29	0.0	-73.63	274.20	-5.61	-79.24
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCOC1	REAL250005010428	0	34	0.0	-49.66	287.91	-5.59	-55.25
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010429	0	36	0.0	-55.87	301.42	-2.39	-58.26
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010430	1	36	0.0	-48.54	299.90	-3.92	-52.46
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)CO2	REAL250005010431	0	32	0.0	-71.10	285.72	-6.34	-77.44
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010433	0	36	0.0	-58.68	289.19	-3.89	-62.57
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCC1	REAL250005010434	0	36	0.0	-53.38	299.09	-3.39	-56.77
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250005010435	0	30	0.0	-61.67	274.79	-4.08	-65.75
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010436	0	31	0.0	-70.92	273.96	-5.60	-76.52
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2C[NH2+]CCN2C=N1	REAL250005010437	1	31	0.0	-73.82	279.56	-3.50	-77.32
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CC12CCC2	REAL250005010439	0	34	0.0	-59.25	287.12	-3.31	-62.56
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010440	0	33	0.0	-56.84	285.57	-3.04	-59.88
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010441	1	32	0.0	-45.27	281.18	-4.55	-49.82
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010444	1	37	0.0	-44.94	310.86	-3.00	-47.94
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCOC1	REAL250005010445	0	34	0.0	-67.46	290.28	-6.23	-73.69
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]1	REAL250005010446	0	36	0.0	-54.94	299.71	-2.76	-57.70
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC(OC)C1	REAL250005010447	1	34	0.0	-37.62	291.78	-4.67	-42.29
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[C@H](O)C1	REAL250005010448	1	31	0.0	-47.41	271.23	-8.36	-55.77
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)[NH2+]C1	REAL250005010449	1	36	0.0	-38.69	295.54	-2.72	-41.41
O=C([N-]S(=O)(=O)C1=NNN=C1)C12COC(C[NH2+]1)C2	REAL250005010451	1	29	0.0	-43.40	258.40	-6.15	-49.55
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CCC12CCC2	REAL250005010452	0	37	0.0	-61.48	297.94	-2.40	-63.88
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010453	0	30	0.0	-66.84	263.64	-5.07	-71.91
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CCC[NH2+]C1	REAL250005010455	0	28	0.0	-61.48	252.58	-4.03	-65.51
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CC2=CNN=C21	REAL250005010456	0	31	0.0	-65.03	278.53	-5.51	-70.54
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010457	0	34	0.0	-43.87	273.59	-3.76	-47.63
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1CCC[NH2+]C1	REAL250005010458	0	30	0.0	-56.50	261.27	-4.14	-60.64
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)SC=C1	REAL250005010459	0	27	0.0	-46.54	264.15	-4.78	-51.32
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010460	0	31	0.0	-66.26	278.87	-4.35	-70.61
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250005010461	0	34	0.0	-61.80	292.07	-2.82	-64.62
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CC(C[NH2+]1)CCC2	REAL250005010462	1	34	0.0	-41.15	277.49	-3.15	-44.30
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010464	0	34	0.0	-66.84	292.75	-4.17	-71.01
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CO1	REAL250005010465	0	27	0.0	-52.52	258.52	-5.75	-58.27
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010466	0	37	0.0	-38.51	309.95	-2.02	-40.53
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250005010467	1	34	0.0	-39.67	285.38	-2.87	-42.54
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010468	0	33	0.0	-47.81	275.79	-3.52	-51.33
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010469	0	36	0.0	-69.03	293.07	-3.53	-72.56
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010470	0	34	0.0	-38.38	294.56	-2.53	-40.91
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC(F)(F)C1	REAL250005010472	1	30	0.0	-51.03	273.18	-4.48	-55.51
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC[NH2+]CC1	REAL250005010474	0	37	0.0	-59.88	304.77	-2.51	-62.39
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010476	1	34	0.0	-47.25	290.82	-5.88	-53.13
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010477	0	33	0.0	-42.74	271.39	-3.28	-46.02
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCSC1	REAL250005010478	0	31	0.0	-40.81	276.30	-4.49	-45.30
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010479	0	33	0.0	-58.70	281.97	-3.49	-62.19
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010480	0	27	0.0	-71.69	264.85	-5.51	-77.20
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250005010481	0	30	0.0	-40.76	263.08	-4.28	-45.04
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250005010482	0	30	0.0	-41.79	267.26	-4.48	-46.27
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010483	0	30	0.0	-41.48	269.30	-3.68	-45.16
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C[NH2+]C1	REAL250005010484	0	31	0.0	-58.08	275.93	-4.09	-62.17
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010485	0	36	0.0	-58.42	296.60	-3.07	-61.49
C=CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]CC1	REAL250005010486	0	37	0.0	-64.54	295.94	-2.81	-67.35
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CCCC2)C[NH2+]1	REAL250005010487	1	37	0.0	-40.86	304.58	-2.48	-43.34
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C[NH2+]1	REAL250005010488	0	33	0.0	-42.57	276.06	-3.26	-45.83
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250005010489	1	37	0.0	-42.15	303.21	-2.47	-44.62
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC2(CCC2)C[NH2+]1	REAL250005010490	1	37	0.0	-38.77	306.08	-2.18	-40.95
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC=C1	REAL250005010491	0	27	0.0	-50.19	256.89	-5.82	-56.01
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250005010492	0	37	0.0	-60.03	315.34	-2.03	-62.06
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC2CCC1C2	REAL250005010493	1	37	0.0	-46.00	299.85	-3.10	-49.10
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)[NH2+]C1	REAL250005010494	1	33	0.0	-44.38	275.03	-3.49	-47.87
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010495	0	29	0.0	-50.67	274.39	-5.87	-56.54
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010496	1	32	0.0	-44.78	267.71	-4.93	-49.71
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CCC2)C[NH2+]1	REAL250005010497	1	34	0.0	-40.97	290.24	-2.94	-43.91
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(CF)CC[NH2+]C1	REAL250005010498	0	30	0.0	-52.04	267.18	-4.03	-56.07
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)[NH2+]C1	REAL250005010499	1	33	0.0	-45.22	275.03	-3.51	-48.73
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010500	0	37	0.0	-45.63	307.80	-2.32	-47.95
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC(C(F)F)C1	REAL250005010501	1	30	0.0	-45.42	275.45	-4.76	-50.18
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010502	0	30	0.0	-64.79	275.07	-6.70	-71.49
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[NH2+]CCC12CC2	REAL250005010503	1	31	0.0	-42.59	271.28	-3.25	-45.84
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2=CC[NH2+]CC2)CC1	REAL250005010504	0	35	0.0	-69.32	303.28	-2.17	-71.49
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010505	0	36	0.0	-77.95	300.13	-3.67	-81.62
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCCCC1	REAL250005010506	1	36	0.0	-48.56	276.88	-3.61	-52.17
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250005010507	1	34	0.0	-42.95	281.42	-3.15	-46.10
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010509	0	31	0.0	-65.34	278.70	-4.36	-69.70
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010510	0	30	0.0	-63.78	270.75	-4.89	-68.67
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010511	0	33	0.0	-69.65	289.52	-4.09	-73.74
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]CC1	REAL250005010512	0	35	0.0	-54.56	296.66	-2.12	-56.68
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010513	0	30	0.0	-66.71	267.31	-4.96	-71.67
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250005010514	0	30	0.0	-54.20	261.95	-5.10	-59.30
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010516	0	37	0.0	-56.97	310.75	-2.08	-59.05
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC12CCC2	REAL250005010517	0	34	0.0	-53.24	298.96	-3.68	-56.92
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)[NH2+]1	REAL250005010518	1	33	0.0	-37.31	282.24	-3.14	-40.45
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010519	0	34	0.0	-39.23	278.07	-3.45	-42.68
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CC1CC[NH2+]CC2	REAL250005010520	0	34	0.0	-63.64	284.74	-2.80	-66.44
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(C1)CCC[NH2+]2	REAL250005010522	0	34	0.0	-33.88	284.35	-2.62	-36.50
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010523	0	32	0.0	-61.34	278.24	-4.55	-65.89
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010524	0	30	0.0	-61.36	268.57	-4.63	-65.99
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC2CC21	REAL250005010525	1	34	0.0	-46.78	284.89	-3.90	-50.68
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005010526	0	33	0.0	-74.63	301.56	-3.20	-77.83
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010527	0	33	0.0	-66.55	281.87	-4.43	-70.98
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]C1	REAL250005010530	0	33	0.0	-54.57	280.78	-3.61	-58.18
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010531	1	33	0.0	-40.92	283.65	-3.65	-44.57
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010532	1	33	0.0	-41.62	283.53	-3.61	-45.23
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCO1	REAL250005010533	0	31	0.0	-48.36	270.67	-6.27	-54.63
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC=CC1	REAL250005010534	1	28	0.0	-47.18	254.13	-5.08	-52.26
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NOC2=C1C[NH2+]CC2	REAL250005010535	0	30	0.0	-68.90	275.41	-4.35	-73.25
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010536	0	26	0.0	-64.36	248.29	-6.05	-70.41
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010537	0	35	0.0	-54.83	291.39	-3.71	-58.54
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCC[NH2+]1	REAL250005010538	0	36	0.0	-56.44	293.64	-2.79	-59.23
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CCC2)CC[NH2+]1	REAL250005010539	1	37	0.0	-41.06	306.36	-2.20	-43.26
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCC1	REAL250005010540	1	33	0.0	-49.14	275.71	-3.95	-53.09
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010541	1	36	0.0	-48.99	300.70	-3.61	-52.60
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC2(CCC2)C1	REAL250005010542	1	37	0.0	-47.78	308.79	-2.81	-50.59
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010543	0	37	0.0	-82.39	302.98	-3.49	-85.88
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2(CCC2)C1	REAL250005010545	0	37	0.0	-49.91	308.79	-3.38	-53.29
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(CF)CC[NH2+]CC1	REAL250005010546	0	33	0.0	-47.01	279.75	-3.63	-50.64
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(CC1)CC2	REAL250005010547	0	37	0.0	-79.04	301.82	-3.73	-82.77
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[NH2+]CCC12CCC2	REAL250005010549	1	34	0.0	-44.41	286.32	-3.07	-47.48
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[C@@H]([NH3+])C1	REAL250005010550	0	33	0.0	-63.17	281.80	-4.57	-67.74
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250005010551	0	35	0.0	-66.77	289.19	-2.46	-69.23
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010552	1	36	0.0	-46.87	314.13	-5.32	-52.19
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010553	1	33	0.0	-46.80	293.86	-6.08	-52.88
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010554	1	33	0.0	-40.84	283.69	-3.57	-44.41
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CO1	REAL250005010555	0	31	0.0	-64.50	275.61	-6.67	-71.17
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010556	0	30	0.0	-51.46	276.54	-3.60	-55.06
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010557	0	33	0.0	-64.06	278.90	-3.38	-67.44
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010558	1	35	0.0	-42.23	287.49	-4.12	-46.35
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC(F)(F)CC[NH2+]1	REAL250005010560	1	30	0.0	-43.87	273.17	-3.76	-47.63
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2CCC1C2	REAL250005010561	0	37	0.0	-51.29	296.52	-3.68	-54.97
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010562	0	33	0.0	-66.52	281.87	-4.45	-70.97
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010563	0	34	0.0	-73.02	290.14	-5.08	-78.10
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CC12CCCC2	REAL250005010564	0	37	0.0	-60.20	299.56	-2.83	-63.03
O=C([N-]S(=O)(=O)C1=NNN=C1)C(F)C1CC[NH2+]CC1	REAL250005010566	0	33	0.0	-61.06	283.04	-3.32	-64.38
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010567	0	36	0.0	-74.10	291.99	-3.99	-78.09
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010569	0	29	0.0	-80.52	275.11	-5.70	-86.22
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010570	0	37	0.0	-54.35	288.07	-3.23	-57.58
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NO1	REAL250005010571	1	26	0.0	-80.35	256.61	-6.46	-86.81
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C[C@@H]2CC[C@@H](C2)C1	REAL250005010572	1	37	0.0	-43.28	292.06	-3.15	-46.43
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010573	0	30	0.0	-57.72	264.37	-5.14	-62.86
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010574	0	36	0.0	-48.91	297.69	-3.52	-52.43
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CC2)CC[NH2+]C1	REAL250005010575	0	34	0.0	-54.84	284.34	-2.74	-57.58
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010576	0	34	0.0	-76.97	293.83	-5.06	-82.03
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010577	0	34	0.0	-43.99	273.78	-3.74	-47.73
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(C1)CC[NH2+]CC2	REAL250005010578	0	37	0.0	-71.32	305.99	-2.37	-73.69
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[NH2+]CCC1C1CC1	REAL250005010579	1	34	0.0	-45.82	290.24	-2.75	-48.57
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C[C@@H]12	REAL250005010581	0	28	0.0	-66.51	258.81	-4.97	-71.48
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2CCC(C2)C1	REAL250005010582	1	37	0.0	-49.71	281.11	-3.67	-53.38
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]C1	REAL250005010583	1	31	0.0	-54.27	277.04	-4.19	-58.46
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005010584	0	33	0.0	-67.57	303.70	-5.07	-72.64
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010585	0	34	0.0	-47.62	287.41	-5.13	-52.75
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CO1	REAL250005010586	0	34	0.0	-69.37	294.65	-5.95	-75.32
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010587	0	35	0.0	-42.91	294.43	-3.94	-46.85
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250005010588	0	31	0.0	-48.06	267.61	-4.72	-52.78
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NN1	REAL250005010589	0	27	0.0	-82.30	260.76	-7.57	-89.87
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010589	1	27	0.0	-66.31	260.86	-7.58	-73.89
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010590	0	33	0.0	-37.61	279.20	-3.07	-40.68
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250005010591	0	34	0.0	-66.25	284.84	-3.24	-69.49
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010592	0	32	0.0	-41.09	269.51	-4.59	-45.68
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010593	0	32	0.0	-41.50	272.43	-4.69	-46.19
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010594	0	33	0.0	-38.48	279.22	-3.08	-41.56
CC12CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)[NH2+]C2	REAL250005010595	1	31	0.0	-44.17	274.69	-3.95	-48.12
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010597	0	35	0.0	-43.17	294.30	-4.10	-47.27
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010598	0	33	0.0	-64.08	278.91	-3.37	-67.45
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CCC2)CC[NH2+]C1	REAL250005010599	0	37	0.0	-58.63	302.11	-2.57	-61.20
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C[NH2+]C2	REAL250005010600	0	31	0.0	-62.96	271.63	-3.57	-66.53
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC[NH2+]C1	REAL250005010601	0	34	0.0	-55.69	292.12	-3.24	-58.93
CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]C1	REAL250005010602	0	36	0.0	-43.17	287.09	-2.25	-45.42
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CCC[NH2+]2)CC1	REAL250005010603	0	34	0.0	-45.83	288.51	-2.74	-48.57
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010604	0	31	0.0	-44.24	262.23	-6.66	-50.90
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010605	0	30	0.0	-51.04	263.26	-5.13	-56.17
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]C1	REAL250005010606	0	36	0.0	-65.24	292.95	-3.26	-68.50
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC=CCC1	REAL250005010607	1	34	0.0	-46.20	288.06	-3.37	-49.57
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCSCC1	REAL250005010608	1	31	0.0	-45.60	268.25	-3.41	-49.01
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)OC2	REAL250005010609	0	29	0.0	-72.49	264.74	-7.27	-79.76
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(C1)CC[NH2+]C2	REAL250005010612	0	34	0.0	-67.50	291.29	-3.00	-70.50
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250005010613	0	37	0.0	-59.71	295.62	-2.39	-62.10
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250005010614	1	26	0.0	-73.98	265.87	-6.67	-80.65
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010615	0	30	0.0	-66.50	278.66	-5.72	-72.22
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010616	0	38	0.0	-64.17	305.66	-3.82	-67.99
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(C1)CCC[NH2+]C2	REAL250005010619	0	37	0.0	-69.69	305.66	-2.34	-72.03
CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]C1	REAL250005010620	0	33	0.0	-53.08	277.29	-3.72	-56.80
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC1C1CCC[NH2+]C1	REAL250005010621	0	37	0.0	-70.08	313.18	-1.96	-72.04
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010622	0	29	0.0	-66.73	264.16	-5.55	-72.28
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NO1	REAL250005010623	0	29	0.0	-83.53	278.12	-5.70	-89.23
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010624	0	30	0.0	-46.97	263.49	-4.65	-51.62
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CN=C1	REAL250005010625	0	32	0.0	-43.57	288.84	-4.77	-48.34
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010626	0	31	0.0	-55.18	269.18	-4.73	-59.91
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005010627	0	31	0.0	-68.67	268.30	-3.71	-72.38
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CO1	REAL250005010628	0	31	0.0	-64.85	274.44	-6.73	-71.58
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC([NH3+])CCO1	REAL250005010629	0	34	0.0	-58.78	287.36	-6.09	-64.87
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C[C@H]12	REAL250005010630	0	34	0.0	-59.12	282.92	-3.81	-62.93
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC[NH2+]CCC1	REAL250005010631	0	31	0.0	-66.50	267.44	-3.38	-69.88
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]C12CCC2	REAL250005010632	0	34	0.0	-58.23	286.25	-3.24	-61.47
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC([NH3+])C1	REAL250005010633	0	30	0.0	-64.38	265.88	-5.16	-69.54
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010634	0	31	0.0	-67.38	275.52	-4.22	-71.60
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250005010635	0	32	0.0	-53.98	273.13	-5.76	-59.74
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250005010636	0	34	0.0	-60.67	288.33	-3.96	-64.63
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=COC2=C1C[NH2+]C2	REAL250005010637	1	28	0.0	-67.76	265.15	-4.49	-72.25
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C21	REAL250005010638	0	34	0.0	-41.29	271.00	-3.14	-44.43
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010639	0	33	0.0	-52.90	278.05	-3.75	-56.65
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C[NH2+]1	REAL250005010640	0	34	0.0	-55.94	289.91	-4.08	-60.02
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250005010641	0	33	0.0	-61.05	284.26	-4.59	-65.64
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC=CC1	REAL250005010642	0	31	0.0	-48.61	268.66	-3.77	-52.38
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2CC1C[NH2+]C2	REAL250005010643	0	34	0.0	-37.33	269.62	-2.53	-39.86
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]C12CC2	REAL250005010644	0	31	0.0	-53.94	272.81	-3.66	-57.60
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010645	0	36	0.0	-52.43	299.96	-3.12	-55.55
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010646	0	30	0.0	-74.36	272.07	-4.91	-79.27
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010647	0	30	0.0	-66.44	273.31	-4.88	-71.32
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C[C@H]12	REAL250005010648	0	28	0.0	-72.90	257.68	-4.95	-77.85
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010649	0	30	0.0	-38.52	276.18	-3.64	-42.16
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C2	REAL250005010650	0	34	0.0	-51.31	283.38	-3.98	-55.29
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCOC1	REAL250005010651	1	34	0.0	-47.30	287.21	-5.69	-52.99
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C=CC[NH2+]C1	REAL250005010652	0	28	0.0	-57.24	252.77	-4.23	-61.47
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005010655	1	31	0.0	-40.93	265.25	-3.61	-44.54
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010656	1	34	0.0	-43.83	286.88	-5.09	-48.92
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010657	1	34	0.0	-41.57	298.33	-4.75	-46.32
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC2CC2C1	REAL250005010658	1	34	0.0	-50.04	286.23	-3.25	-53.29
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005010659	0	30	0.0	-78.76	283.88	-5.92	-84.68
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C[NH2+]1	REAL250005010660	0	30	0.0	-55.04	263.85	-4.19	-59.23
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C12CC(C1)C[NH2+]2	REAL250005010661	0	29	0.0	-46.52	283.79	0.55	-45.97
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010662	0	30	0.0	-64.71	286.29	-0.53	-65.24
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC1	REAL250005010663	0	28	0.0	-45.72	280.74	-0.65	-46.37
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010664	0	30	0.0	-57.99	281.00	-0.75	-58.74
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1	REAL250005010665	0	29	0.0	-75.64	288.43	-0.09	-75.73
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010666	0	28	0.0	-54.17	277.51	-0.55	-54.72
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005010667	0	29	0.0	-41.82	279.26	0.67	-41.15
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005010668	0	29	0.0	-40.65	278.21	0.81	-39.84
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CCC[NH2+]1	REAL250005010669	0	28	0.0	-39.20	273.98	0.29	-38.91
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010670	0	27	0.0	-62.67	272.61	-1.14	-63.81
CC([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010671	1	24	0.0	-43.83	250.68	-1.96	-45.79
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010672	1	30	0.0	-42.37	285.24	-0.20	-42.57
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010673	0	30	0.0	-67.94	294.11	-0.35	-68.29
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010674	1	27	0.0	-42.06	269.13	-1.15	-43.21
C[NH2+]CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010676	0	24	0.0	-40.66	251.30	-0.61	-41.27
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010678	0	27	0.0	-52.48	272.86	-0.06	-52.54
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005010679	0	29	0.0	-36.65	282.62	0.98	-35.67
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010680	0	27	0.0	-40.56	268.27	-1.11	-41.67
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC[NH2+]C1	REAL250005010681	0	28	0.0	-51.75	273.36	0.07	-51.68
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010682	0	30	0.0	-37.30	290.15	0.76	-36.54
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010683	0	28	0.0	-37.10	282.97	0.95	-36.15
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010684	1	24	0.0	-43.85	250.68	-1.96	-45.81
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010685	0	27	0.0	-39.56	268.19	-0.08	-39.64
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010686	1	30	0.0	-42.80	284.34	-0.54	-43.34
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1CCC[NH2+]1	REAL250005010687	0	28	0.0	-39.26	273.29	0.28	-38.98
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010688	1	24	0.0	-43.66	250.68	-1.96	-45.62
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010689	1	30	0.0	-42.53	283.93	-0.55	-43.08
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005010690	0	29	0.0	-66.94	286.11	0.91	-66.03
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010691	0	27	0.0	-39.13	272.98	0.24	-38.89
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1	REAL250005010692	0	28	0.0	-62.88	277.42	-0.72	-63.60
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010693	1	30	0.0	-42.39	290.63	-0.38	-42.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010694	0	27	0.0	-39.62	268.19	-0.08	-39.70
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010695	0	27	0.0	-58.32	268.51	-1.25	-59.57
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010696	0	27	0.0	-40.20	268.27	-1.11	-41.31
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010697	0	27	0.0	-40.58	268.27	-1.11	-41.69
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CCC1	REAL250005010698	1	28	0.0	-48.43	274.85	-0.61	-49.04
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010699	0	28	0.0	-59.14	284.92	-1.58	-60.72
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010700	0	30	0.0	-61.72	290.59	-0.41	-62.13
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010701	0	30	0.0	-37.89	283.56	-0.53	-38.42
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010702	1	27	0.0	-42.21	269.12	-1.15	-43.36
CC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C[NH2+]C1	REAL250005010704	0	28	0.0	-52.05	275.87	-0.21	-52.26
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010705	0	28	0.0	-60.23	283.54	-1.84	-62.07
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010706	0	26	0.0	-41.10	278.73	0.73	-40.37
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010707	0	30	0.0	-37.82	289.86	0.75	-37.07
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010708	0	30	0.0	-53.24	290.25	0.63	-52.61
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010709	0	30	0.0	-39.20	286.99	0.59	-38.61
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1	REAL250005010710	0	28	0.0	-62.52	277.49	-0.72	-63.24
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010711	0	30	0.0	-59.17	284.80	-0.61	-59.78
[NH3+]C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1CC1	REAL250005010712	1	28	0.0	-42.54	279.82	-0.25	-42.79
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010713	0	30	0.0	-64.30	289.78	-0.62	-64.92
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010714	0	27	0.0	-39.63	268.19	-0.09	-39.72
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC1	REAL250005010715	0	28	0.0	-46.80	281.10	0.40	-46.40
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=CC[NH2+]C1	REAL250005010716	0	26	0.0	-62.99	268.32	0.01	-62.98
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=CCC[NH2+]C1	REAL250005010717	0	29	0.0	-62.26	283.52	0.89	-61.37
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010718	1	28	0.0	-39.76	283.44	-0.63	-40.39
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010721	0	30	0.0	-50.33	294.54	0.79	-49.54
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC=CC1	REAL250005010722	1	29	0.0	-47.77	285.07	-0.14	-47.91
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010723	0	27	0.0	-63.54	279.08	-1.09	-64.63
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C[C@@H]12	REAL250005010725	0	29	0.0	-64.30	289.73	-0.01	-64.31
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010730	0	30	0.0	-39.22	286.72	-0.31	-39.53
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010731	0	30	0.0	-39.61	286.72	-0.31	-39.92
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010733	1	30	0.0	-42.60	290.62	-0.38	-42.98
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010734	0	25	0.0	-60.03	261.47	-1.18	-61.21
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C[C@H]12	REAL250005010735	0	29	0.0	-72.62	288.48	0.02	-72.60
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1C=CC[NH2+]C1	REAL250005010736	0	29	0.0	-55.12	283.69	0.70	-54.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005010737	1	47	0.0	-43.90	355.67	1.45	-42.45
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005010738	1	47	0.0	-45.55	354.43	1.70	-43.85
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010739	0	47	0.0	-41.61	355.83	1.79	-39.82
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005010740	0	45	0.0	-39.54	341.08	2.43	-37.11
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010741	0	47	0.0	-41.59	355.83	1.79	-39.80
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005010742	0	43	0.0	-49.20	331.40	1.88	-47.32
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010743	1	45	0.0	-45.29	351.04	1.51	-43.78
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005010744	0	45	0.0	-56.35	337.04	1.96	-54.39
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005010745	0	44	0.0	-67.93	333.90	0.80	-67.13
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005010746	0	42	0.0	-48.14	328.35	0.67	-47.47
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005010747	0	44	0.0	-60.84	328.61	0.58	-60.26
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005010748	0	43	0.0	-79.81	336.03	1.23	-78.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005010749	0	45	0.0	-45.31	342.89	1.67	-43.64
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250005010750	0	45	0.0	-59.75	346.10	2.38	-57.37
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005010751	0	45	0.0	-56.99	345.01	0.11	-56.88
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005010752	0	45	0.0	-58.77	347.00	1.39	-57.38
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005010753	0	45	0.0	-70.89	346.26	1.38	-69.51
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005010754	0	45	0.0	-39.59	336.85	1.42	-38.17
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005010755	0	42	0.0	-56.71	325.11	0.78	-55.93
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005010756	0	43	0.0	-44.01	326.87	2.00	-42.01
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005010757	0	43	0.0	-47.25	327.98	0.54	-46.71
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005010758	0	43	0.0	-44.44	325.46	1.91	-42.53
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005010759	0	42	0.0	-41.29	321.59	1.62	-39.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005010760	0	45	0.0	-65.87	339.82	2.20	-63.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005010763	0	41	0.0	-66.04	320.22	0.19	-65.85
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005010764	0	45	0.0	-61.16	339.67	2.16	-59.00
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005010765	1	38	0.0	-45.42	297.90	-0.56	-45.98
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005010766	1	44	0.0	-44.34	332.85	1.12	-43.22
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005010767	1	47	0.0	-43.87	355.39	1.44	-42.43
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005010768	0	44	0.0	-71.47	341.72	0.98	-70.49
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010770	1	41	0.0	-44.10	316.73	0.18	-43.92
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005010773	0	38	0.0	-42.72	298.91	0.72	-42.00
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005010775	1	45	0.0	-52.15	340.63	1.26	-50.89
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005010776	0	47	0.0	-73.40	363.22	1.76	-71.64
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005010778	0	41	0.0	-55.43	320.46	1.27	-54.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005010779	0	43	0.0	-42.25	330.95	2.24	-40.01
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005010780	1	45	0.0	-48.73	342.71	1.74	-46.99
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005010781	0	41	0.0	-42.40	315.88	0.22	-42.18
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010782	1	47	0.0	-48.34	353.41	1.51	-46.83
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005010783	0	42	0.0	-54.60	320.97	1.40	-53.20
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005010784	0	42	0.0	-65.71	336.13	-2.74	-68.45
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005010785	0	45	0.0	-41.20	352.26	3.12	-38.08
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005010786	0	45	0.0	-51.90	352.13	2.84	-49.06
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005010787	0	44	0.0	-39.40	337.76	2.08	-37.32
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005010788	0	47	0.0	-52.12	359.32	2.65	-49.47
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005010789	0	42	0.0	-39.36	330.58	2.28	-37.08
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005010790	1	38	0.0	-45.71	298.29	-0.63	-46.34
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005010791	0	45	0.0	-39.92	339.79	2.46	-37.46
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005010792	0	41	0.0	-41.66	315.79	1.25	-40.41
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005010793	1	44	0.0	-44.76	331.95	0.79	-43.97
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005010794	0	42	0.0	-41.45	320.91	1.62	-39.83
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005010795	0	45	0.0	-39.96	339.78	2.46	-37.50
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005010796	1	38	0.0	-45.69	298.29	-0.63	-46.32
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005010797	1	44	0.0	-44.31	332.85	1.12	-43.19
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010798	1	47	0.0	-44.45	350.86	1.76	-42.69
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005010799	0	43	0.0	-70.70	333.71	2.24	-68.46
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005010800	0	45	0.0	-39.11	341.33	2.50	-36.61
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005010801	0	43	0.0	-64.31	331.87	0.89	-63.42
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010802	0	41	0.0	-41.31	320.59	1.57	-39.74
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005010803	0	42	0.0	-65.89	325.09	0.61	-65.28
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010804	1	44	0.0	-44.50	338.23	0.95	-43.55
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005010805	1	40	0.0	-40.59	322.67	1.43	-39.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250005010806	1	45	0.0	-46.74	350.41	-0.76	-47.50
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005010807	0	41	0.0	-41.71	315.81	1.24	-40.47
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010808	1	47	0.0	-44.49	359.73	1.73	-42.76
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005010809	0	41	0.0	-61.05	316.13	0.08	-60.97
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005010810	0	45	0.0	-55.73	340.35	1.91	-53.82
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005010811	0	41	0.0	-42.40	315.88	0.22	-42.18
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005010812	0	41	0.0	-42.42	315.88	0.22	-42.20
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005010813	0	47	0.0	-40.06	348.07	1.63	-38.43
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005010815	1	42	0.0	-51.35	322.46	0.72	-50.63
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005010817	0	45	0.0	-47.18	339.82	2.36	-44.82
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005010819	0	42	0.0	-62.14	332.52	-0.25	-62.39
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005010820	0	47	0.0	-63.03	354.58	1.36	-61.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005010821	0	44	0.0	-64.82	338.19	0.92	-63.90
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005010822	0	44	0.0	-40.44	331.08	0.78	-39.66
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005010823	0	42	0.0	-56.60	327.74	1.45	-55.15
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010824	1	41	0.0	-44.10	316.73	0.18	-43.92
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005010825	0	45	0.0	-40.39	341.63	1.97	-38.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005010827	0	47	0.0	-68.65	345.17	1.32	-67.33
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005010828	0	42	0.0	-54.55	323.48	1.12	-53.43
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005010829	0	42	0.0	-63.07	331.15	-0.51	-63.58
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010830	0	40	0.0	-43.38	326.34	2.06	-41.32
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005010831	0	47	0.0	-40.62	359.88	3.00	-37.62
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250005010832	0	45	0.0	-48.72	338.34	2.45	-46.27
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010833	0	44	0.0	-40.04	337.48	2.08	-37.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010834	0	47	0.0	-39.67	358.99	2.85	-36.82
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005010835	0	45	0.0	-38.01	347.46	2.80	-35.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005010836	0	45	0.0	-64.28	341.23	2.19	-62.09
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005010837	0	43	0.0	-64.31	331.87	0.89	-63.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005010839	0	45	0.0	-43.18	339.47	1.27	-41.91
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005010840	1	45	0.0	-44.27	348.17	1.73	-42.54
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005010841	0	43	0.0	-64.31	331.87	0.89	-63.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005010842	1	45	0.0	-45.20	344.63	1.53	-43.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005010843	0	44	0.0	-56.19	337.86	1.96	-54.23
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010844	0	44	0.0	-40.65	333.41	2.01	-38.64
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005010845	0	42	0.0	-65.89	325.10	0.61	-65.28
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005010846	0	44	0.0	-62.17	332.40	0.70	-61.47
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250005010848	0	47	0.0	-66.27	363.46	2.86	-63.41
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005010849	1	40	0.0	-39.51	322.89	1.47	-38.04
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005010850	0	45	0.0	-43.55	336.73	2.24	-41.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005010852	0	43	0.0	-39.67	327.98	-1.21	-40.88
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250005010853	0	45	0.0	-40.40	348.77	-0.66	-41.06
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005010854	1	42	0.0	-44.42	327.43	1.07	-43.35
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005010855	0	44	0.0	-67.57	337.39	0.70	-66.87
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005010856	0	41	0.0	-41.67	315.79	1.25	-40.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005010857	0	42	0.0	-49.46	328.70	1.73	-47.73
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010858	1	47	0.0	-44.49	359.73	1.73	-42.76
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005010861	0	45	0.0	-68.78	342.19	1.21	-67.57
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005010862	0	40	0.0	-66.32	315.93	1.33	-64.99
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005010863	0	43	0.0	-65.83	331.12	2.22	-63.61
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010864	1	42	0.0	-41.95	331.05	0.70	-41.25
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005010867	0	45	0.0	-61.22	339.68	2.17	-59.05
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005010868	0	42	0.0	-74.51	343.25	0.77	-73.74
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005010869	0	45	0.0	-40.36	341.62	1.97	-38.39
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005010870	0	45	0.0	-40.44	342.12	1.95	-38.49
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005010871	1	47	0.0	-48.59	346.41	1.36	-47.23
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005010872	0	45	0.0	-67.27	353.48	-0.42	-67.69
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005010873	0	45	0.0	-67.09	349.16	1.40	-65.69
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005010874	0	45	0.0	-69.62	345.86	1.31	-68.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005010875	0	45	0.0	-53.47	341.05	1.13	-52.34
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010876	0	47	0.0	-63.69	356.64	1.73	-61.96
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005010877	0	45	0.0	-64.07	347.13	1.64	-62.43
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010878	0	44	0.0	-53.05	342.15	2.12	-50.93
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005010880	1	43	0.0	-50.50	332.68	1.19	-49.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005010881	0	41	0.0	-66.45	326.69	0.23	-66.22
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010882	0	45	0.0	-52.51	354.95	2.68	-49.83
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005010884	0	45	0.0	-60.47	342.58	1.12	-59.35
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005010885	0	43	0.0	-67.76	337.34	1.32	-66.44
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005010889	0	47	0.0	-40.04	348.07	1.63	-38.41
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005010890	0	47	0.0	-41.36	350.97	1.53	-39.83
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010892	0	44	0.0	-41.49	334.32	1.02	-40.47
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010893	0	44	0.0	-41.49	334.33	1.02	-40.47
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005010894	0	45	0.0	-58.93	340.56	1.26	-57.67
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010897	1	44	0.0	-44.53	338.23	0.95	-43.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005010898	0	44	0.0	-67.75	338.32	0.80	-66.95
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005010899	0	45	0.0	-48.50	342.05	1.63	-46.87
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005010900	0	39	0.0	-62.92	309.07	0.15	-62.77
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005010901	0	45	0.0	-67.47	343.65	1.11	-66.36
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005010902	0	43	0.0	-76.33	336.09	1.35	-74.98
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005010903	0	43	0.0	-58.02	331.30	2.03	-55.99
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005010904	0	45	0.0	-58.11	342.28	2.11	-56.00
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010905	0	45	0.0	-68.05	343.38	1.55	-66.50
CC(C)(CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1)C1CC1	REAL250005010906	0	43	0.0	-48.29	337.83	1.42	-46.87
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010907	0	45	0.0	-41.33	341.76	1.49	-39.84
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+])C1CC1	REAL250005010908	0	43	0.0	-56.76	334.58	1.53	-55.23
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1)C1CC1	REAL250005010909	0	43	0.0	-41.58	330.37	2.35	-39.23
CC(C)(CCS(=O)(=O)[N-]C(=O)CCC[NH3+])C1CC1	REAL250005010910	0	42	0.0	-66.07	329.70	0.94	-65.13
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010911	1	39	0.0	-45.86	307.77	0.12	-45.74
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010912	1	45	0.0	-44.44	342.33	1.88	-42.56
CC(C)(CCS(=O)(=O)[N-]C(=O)CCCC[NH3+])C1CC1	REAL250005010913	0	45	0.0	-71.59	351.20	1.73	-69.86
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010914	1	42	0.0	-44.25	326.22	0.93	-43.32
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010916	0	39	0.0	-42.90	308.39	1.47	-41.43
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010918	0	42	0.0	-55.47	329.94	2.02	-53.45
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010919	0	42	0.0	-42.49	325.36	0.97	-41.52
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1)C1CC1	REAL250005010920	0	43	0.0	-54.70	330.45	2.15	-52.55
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010921	0	45	0.0	-39.51	347.24	2.83	-36.68
CC(C)(CCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1)C1CC1	REAL250005010922	0	43	0.0	-39.44	340.06	3.03	-36.41
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010923	1	39	0.0	-45.85	307.76	0.12	-45.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010924	0	42	0.0	-41.82	325.27	2.00	-39.82
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010925	1	45	0.0	-44.47	342.34	1.88	-42.59
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1)C1CC1	REAL250005010926	0	43	0.0	-41.59	330.39	2.37	-39.22
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010927	1	39	0.0	-45.82	307.77	0.12	-45.70
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010928	1	45	0.0	-44.93	341.02	1.53	-43.40
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010929	0	42	0.0	-41.49	330.07	2.32	-39.17
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1)C1CC1	REAL250005010930	0	43	0.0	-65.97	334.51	1.36	-64.61
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010931	1	45	0.0	-44.65	347.71	1.70	-42.95
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010932	0	42	0.0	-41.81	325.27	2.00	-39.81
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010933	0	42	0.0	-61.19	325.60	0.83	-60.36
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010934	0	42	0.0	-42.51	325.35	0.97	-41.54
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010935	0	42	0.0	-42.53	325.35	0.97	-41.56
CC(C)(CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1)C1CC1	REAL250005010936	1	43	0.0	-51.56	331.90	1.50	-50.06
CC(C)(CCS(=O)(=O)[N-]C(=O)COCC[NH3+])C1CC1	REAL250005010937	0	43	0.0	-62.26	342.00	0.50	-61.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010938	0	45	0.0	-65.03	347.67	1.67	-63.36
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010939	0	45	0.0	-59.38	340.27	1.23	-58.15
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010940	1	42	0.0	-44.29	326.22	0.93	-43.36
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1)C1CC1	REAL250005010942	0	43	0.0	-54.77	332.96	1.87	-52.90
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010943	0	43	0.0	-63.25	340.63	0.24	-63.01
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010944	0	41	0.0	-43.49	335.82	2.81	-40.68
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010945	0	45	0.0	-40.12	346.96	2.84	-37.28
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010946	0	45	0.0	-56.30	347.34	2.71	-53.59
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010947	0	45	0.0	-41.53	344.08	2.67	-38.86
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1)C1CC1	REAL250005010948	0	43	0.0	-64.68	333.94	1.32	-63.36
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010949	0	45	0.0	-62.26	341.89	1.46	-60.80
CC(C)(CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1)C1CC1	REAL250005010950	1	43	0.0	-44.55	336.91	1.82	-42.73
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010951	0	45	0.0	-67.70	346.88	1.45	-66.25
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010952	0	42	0.0	-41.80	325.27	2.00	-39.80
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)CC1	REAL250005010953	0	43	0.0	-49.90	336.55	2.73	-47.17
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1)C1CC1	REAL250005010954	0	41	0.0	-66.50	325.41	2.08	-64.42
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010955	1	43	0.0	-42.04	340.53	1.45	-40.59
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010958	0	45	0.0	-53.17	351.63	2.87	-50.30
CC(C)(CCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C1CC1	REAL250005010959	0	42	0.0	-66.61	336.17	0.99	-65.62
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010965	0	45	0.0	-41.60	343.81	1.77	-39.83
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010966	0	45	0.0	-41.59	343.80	1.77	-39.82
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010968	1	45	0.0	-44.66	347.71	1.70	-42.96
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+])C1CC1	REAL250005010969	0	40	0.0	-63.02	318.55	0.90	-62.12
CN1N=NC2=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC=C21	REAL250005010970	0	35	0.0	-68.24	309.70	-2.54	-70.78
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010971	1	32	0.0	-48.84	287.76	-3.36	-52.20
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010972	1	35	0.0	-48.09	306.20	-2.55	-50.64
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010974	0	32	0.0	-46.23	288.38	-2.00	-48.23
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010976	0	35	0.0	-57.94	309.94	-1.46	-59.40
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010977	0	35	0.0	-45.68	305.35	-2.47	-48.15
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010978	1	32	0.0	-48.87	287.75	-3.36	-52.23
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010979	0	35	0.0	-45.12	305.26	-1.49	-46.61
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010980	1	32	0.0	-49.54	287.75	-3.36	-52.90
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010981	0	35	0.0	-44.71	310.06	-1.15	-45.86
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010982	0	35	0.0	-45.00	305.27	-1.50	-46.50
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010983	0	35	0.0	-63.62	305.59	-2.65	-66.27
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010984	0	35	0.0	-47.08	305.35	-2.47	-49.55
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010985	0	35	0.0	-45.68	305.35	-2.47	-48.15
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010986	1	35	0.0	-47.27	306.20	-2.55	-49.82
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010987	0	35	0.0	-44.97	305.26	-1.50	-46.47
CN1N=NC2=CC(S(=O)(=O)[N-]C(=O)[C@@H]3C[C@H]3[NH3+])=CC=C21	REAL250005010990	0	33	0.0	-64.97	298.54	-2.58	-67.55
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005010991	0	34	0.0	-67.88	300.50	-1.15	-69.03
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005010992	1	31	0.0	-47.45	278.18	-1.90	-49.35
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005010993	1	34	0.0	-46.13	297.01	-1.16	-47.29
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005010995	0	31	0.0	-44.65	279.19	-0.61	-45.26
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005010997	0	34	0.0	-57.30	300.74	-0.06	-57.36
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005010998	0	34	0.0	-44.85	296.16	-1.08	-45.93
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005010999	1	31	0.0	-47.43	278.17	-1.89	-49.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005011000	0	34	0.0	-43.58	296.09	-0.10	-43.68
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005011001	1	31	0.0	-47.43	278.20	-1.92	-49.35
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005011002	0	34	0.0	-43.23	300.87	0.24	-42.99
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005011003	0	34	0.0	-43.59	296.07	-0.10	-43.69
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005011004	0	34	0.0	-62.99	296.40	-1.25	-64.24
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005011005	0	34	0.0	-44.87	296.16	-1.08	-45.95
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005011006	0	34	0.0	-44.88	296.15	-1.08	-45.96
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005011007	1	34	0.0	-46.06	297.04	-1.16	-47.22
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005011008	0	34	0.0	-43.56	296.07	-0.10	-43.66
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005011012	0	32	0.0	-64.77	289.35	-1.19	-65.96
COCC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)OC	REAL250005011013	1	43	0.0	-46.55	348.53	-1.88	-48.43
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)OC	REAL250005011014	1	43	0.0	-46.80	347.42	-1.83	-48.63
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011015	0	43	0.0	-44.60	347.85	-1.47	-46.07
COCC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1)OC	REAL250005011016	0	41	0.0	-43.10	330.68	-0.87	-43.97
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011017	0	43	0.0	-44.17	347.87	-1.49	-45.66
COCC(CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2)OC	REAL250005011018	0	39	0.0	-52.20	325.13	-1.84	-54.04
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011019	1	41	0.0	-48.29	343.07	-1.75	-50.04
COCC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C)OC	REAL250005011020	0	41	0.0	-58.91	329.08	-1.31	-60.22
COCC(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])OC	REAL250005011021	0	40	0.0	-71.30	323.12	-2.52	-73.82
COCC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1)OC	REAL250005011022	0	38	0.0	-51.09	320.38	-2.59	-53.68
COCC(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])OC	REAL250005011023	0	40	0.0	-64.11	321.46	-2.65	-66.76
COCC(CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1)OC	REAL250005011024	0	39	0.0	-83.60	325.26	-2.09	-85.69
COCC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C)OC	REAL250005011025	0	41	0.0	-48.80	332.11	-1.66	-50.46
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(COC)OC)C1	REAL250005011026	0	41	0.0	-62.24	338.10	-0.90	-63.14
COCC(CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)OC	REAL250005011027	0	41	0.0	-72.95	335.80	-3.12	-76.07
COCC(CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1)OC	REAL250005011028	0	41	0.0	-61.72	339.03	-1.87	-63.59
COCC(CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1)OC	REAL250005011029	0	41	0.0	-74.04	337.25	-1.93	-75.97
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+])OC	REAL250005011030	0	41	0.0	-41.51	328.90	-1.85	-43.36
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+])OC	REAL250005011031	0	38	0.0	-59.28	317.14	-2.48	-61.76
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21)OC	REAL250005011032	0	39	0.0	-46.77	318.91	-1.27	-48.04
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+])OC	REAL250005011033	0	39	0.0	-50.63	317.14	-2.79	-53.42
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2)OC	REAL250005011034	0	39	0.0	-46.02	315.04	-1.18	-47.20
COCC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1)OC	REAL250005011035	0	38	0.0	-44.02	315.33	-2.11	-46.13
COCC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1)OC	REAL250005011036	0	41	0.0	-68.67	331.85	-1.06	-69.73
COCC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])OC	REAL250005011037	0	37	0.0	-68.62	312.26	-3.08	-71.70
COCC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1)OC	REAL250005011038	0	41	0.0	-65.06	328.90	-1.17	-66.23
COCC(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])OC	REAL250005011039	1	34	0.0	-48.98	287.12	-3.88	-52.86
COCC(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)OC	REAL250005011040	1	40	0.0	-47.73	322.07	-2.20	-49.93
COCC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)OC	REAL250005011041	1	43	0.0	-47.52	344.61	-1.89	-49.41
COCC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])OC	REAL250005011042	0	40	0.0	-74.01	333.75	-2.28	-76.29
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011044	1	37	0.0	-47.04	308.76	-3.08	-50.12
C[NH2+]CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011046	0	34	0.0	-46.27	288.13	-2.61	-48.88
COCC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1)OC	REAL250005011048	1	41	0.0	-56.29	329.85	-2.07	-58.36
COCC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])OC	REAL250005011049	0	43	0.0	-76.75	352.44	-1.57	-78.32
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011051	0	37	0.0	-58.14	312.50	-2.01	-60.15
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1)OC	REAL250005011052	0	39	0.0	-45.16	322.94	-1.00	-46.16
COCC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1)OC	REAL250005011053	1	41	0.0	-52.26	334.35	-1.59	-53.85
COCC(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])OC	REAL250005011054	0	37	0.0	-45.91	305.10	-3.11	-49.02
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011055	1	43	0.0	-52.40	342.90	-1.77	-54.17
COCC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1)OC	REAL250005011056	0	38	0.0	-57.42	313.00	-1.87	-59.29
COCC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])OC	REAL250005011057	0	38	0.0	-69.04	325.36	-6.07	-75.11
COCC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1)OC	REAL250005011058	0	41	0.0	-44.80	341.49	-0.20	-45.00
COCC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1)OC	REAL250005011059	0	41	0.0	-55.39	341.36	-0.49	-55.88
COCC(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)OC	REAL250005011060	0	40	0.0	-42.33	329.79	-1.19	-43.52
COCC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)OC	REAL250005011061	0	43	0.0	-54.77	351.34	-0.60	-55.37
COCC(CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1)OC	REAL250005011062	0	38	0.0	-42.23	322.61	-0.98	-43.21
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])OC	REAL250005011063	1	34	0.0	-48.60	292.02	-4.36	-52.96
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1)OC	REAL250005011064	0	41	0.0	-42.64	331.81	-0.81	-43.45
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011065	0	37	0.0	-44.40	309.53	-2.49	-46.89
COCC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)OC	REAL250005011066	1	40	0.0	-47.06	324.88	-2.15	-49.21
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1)OC	REAL250005011067	0	38	0.0	-45.13	315.83	-2.17	-47.30
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1)OC	REAL250005011068	0	41	0.0	-42.81	331.82	-0.81	-43.62
COCC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])OC	REAL250005011069	1	34	0.0	-48.65	290.32	-3.90	-52.55
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)OC	REAL250005011070	1	40	0.0	-47.39	325.28	-2.95	-50.34
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011071	1	43	0.0	-47.09	344.60	-1.97	-49.06
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21)OC	REAL250005011072	0	39	0.0	-73.92	322.74	-1.12	-75.04
COCC(CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1)OC	REAL250005011073	0	41	0.0	-41.92	333.37	-0.77	-42.69
COCC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1)OC	REAL250005011074	0	39	0.0	-67.40	323.91	-2.37	-69.77
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011075	0	37	0.0	-44.20	312.63	-1.71	-45.91
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1)OC	REAL250005011076	0	38	0.0	-68.75	317.12	-2.67	-71.42
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011077	1	40	0.0	-47.95	327.46	-2.38	-50.33
COCC(CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1)OC	REAL250005011078	1	36	0.0	-43.37	314.70	-1.83	-45.20
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011079	1	41	0.0	-49.70	342.44	-4.02	-53.72
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011080	0	37	0.0	-45.16	305.01	-2.09	-47.25
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011081	1	43	0.0	-48.17	348.95	-1.60	-49.77
COCC(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])OC	REAL250005011082	0	37	0.0	-64.41	305.34	-3.25	-67.66
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1)OC	REAL250005011083	0	41	0.0	-58.25	332.38	-1.36	-59.61
COCC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])OC	REAL250005011084	0	37	0.0	-45.29	307.91	-3.05	-48.34
COCC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])OC	REAL250005011085	0	37	0.0	-44.85	307.91	-3.05	-47.90
COCC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)OC	REAL250005011086	0	43	0.0	-43.72	337.70	-1.70	-45.42
COCC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1)OC	REAL250005011087	1	38	0.0	-54.36	314.49	-2.54	-56.90
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1)OC	REAL250005011089	0	41	0.0	-49.93	331.85	-0.91	-50.84
COCC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])OC	REAL250005011091	0	38	0.0	-65.50	321.75	-3.58	-69.08
COCC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])OC	REAL250005011092	0	43	0.0	-66.01	343.55	-2.17	-68.18
COCC(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])OC	REAL250005011093	0	40	0.0	-68.52	327.41	-2.40	-70.92
COCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])OC	REAL250005011094	0	40	0.0	-62.66	320.01	-2.85	-65.51
COCC(CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1)OC	REAL250005011095	0	38	0.0	-59.98	316.96	-1.88	-61.86
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011096	1	37	0.0	-47.03	310.48	-3.55	-50.58
COCC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1)OC	REAL250005011097	0	41	0.0	-42.86	333.66	-1.30	-44.16
COCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])OC	REAL250005011099	0	43	0.0	-72.03	334.39	-2.02	-74.05
COCC(CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1)OC	REAL250005011100	0	38	0.0	-57.19	315.51	-2.15	-59.34
COCC(CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)OC	REAL250005011101	0	38	0.0	-65.72	323.19	-3.78	-69.50
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011102	0	36	0.0	-46.30	318.38	-1.21	-47.51
COCC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)OC	REAL250005011103	0	43	0.0	-43.54	351.91	-0.25	-43.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(COC)OC)CCC1	REAL250005011104	0	41	0.0	-52.77	327.55	-0.87	-53.64
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011105	0	40	0.0	-43.62	326.70	-1.24	-44.86
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011106	0	43	0.0	-43.22	348.19	-0.48	-43.70
COCC(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1)OC	REAL250005011107	0	41	0.0	-40.85	339.49	-0.47	-41.32
COCC(CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1)OC	REAL250005011108	0	41	0.0	-67.76	330.82	-1.11	-68.87
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1)OC	REAL250005011109	0	39	0.0	-67.87	321.09	-2.44	-70.31
COCC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1)OC	REAL250005011110	0	41	0.0	-46.10	328.78	-2.05	-48.15
COCC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1)OC	REAL250005011111	1	41	0.0	-47.23	340.21	-1.53	-48.76
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1)OC	REAL250005011112	0	39	0.0	-66.82	325.58	-2.83	-69.65
COCC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1)OC	REAL250005011113	1	41	0.0	-47.88	336.67	-1.73	-49.61
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011114	0	40	0.0	-59.64	327.08	-1.37	-61.01
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011115	0	40	0.0	-44.21	326.68	-1.33	-45.54
COCC(CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1)OC	REAL250005011116	0	38	0.0	-66.97	316.50	-2.69	-69.66
COCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])OC	REAL250005011117	0	40	0.0	-65.60	321.63	-2.61	-68.21
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011118	0	43	0.0	-68.87	355.49	-0.40	-69.27
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1)OC	REAL250005011119	1	36	0.0	-42.23	316.63	-2.26	-44.49
COCC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C)OC	REAL250005011120	0	41	0.0	-46.27	328.76	-1.02	-47.29
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+])OC	REAL250005011122	0	39	0.0	-41.69	320.02	-4.48	-46.17
COCC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)OC	REAL250005011123	0	41	0.0	-42.96	340.81	-3.91	-46.87
COCC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1)OC	REAL250005011124	1	38	0.0	-47.84	316.65	-2.25	-50.09
COCC(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])OC	REAL250005011125	0	40	0.0	-71.01	326.61	-2.62	-73.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011126	0	37	0.0	-44.50	307.83	-2.01	-46.51
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(COC)OC)CC1	REAL250005011127	0	38	0.0	-52.53	322.06	-1.90	-54.43
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011128	1	43	0.0	-47.40	353.47	-2.00	-49.40
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1)OC	REAL250005011130	0	41	0.0	-69.27	335.21	-2.54	-71.81
COCC(CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1)OC	REAL250005011131	0	36	0.0	-70.13	305.15	-1.99	-72.12
COCC(CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1)OC	REAL250005011132	0	39	0.0	-69.66	320.35	-1.10	-70.76
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011133	1	38	0.0	-45.61	320.27	-2.63	-48.24
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1)OC	REAL250005011136	0	41	0.0	-64.75	328.90	-1.16	-65.91
COCC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1)OC	REAL250005011137	0	41	0.0	-43.82	335.04	-1.57	-45.39
COCC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1)OC	REAL250005011138	0	41	0.0	-44.33	335.03	-1.57	-45.90
COCC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)OC	REAL250005011139	1	43	0.0	-52.23	335.35	-2.00	-54.23
COCC(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])OC	REAL250005011140	0	41	0.0	-70.00	345.51	-3.67	-73.67
COCC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])OC	REAL250005011141	0	41	0.0	-70.86	338.38	-1.92	-72.78
COCC(CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1)OC	REAL250005011142	0	41	0.0	-71.76	337.87	-1.96	-73.72
COCC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1)OC	REAL250005011143	0	41	0.0	-58.56	329.88	-2.17	-60.73
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011144	0	43	0.0	-66.34	348.67	-1.52	-67.86
COCC(CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1)OC	REAL250005011145	0	41	0.0	-66.85	339.16	-1.63	-68.48
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011146	0	40	0.0	-55.77	334.18	-1.14	-56.91
COCC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1)OC	REAL250005011148	1	39	0.0	-53.70	324.72	-2.08	-55.78
COCC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])OC	REAL250005011149	0	37	0.0	-69.40	318.72	-3.02	-72.42
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011150	0	41	0.0	-55.20	346.97	-0.58	-55.78
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+])OC	REAL250005011152	0	41	0.0	-60.40	332.85	-2.14	-62.54
COCC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2)OC	REAL250005011153	0	39	0.0	-71.60	326.56	-2.00	-73.60
COCC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)OC	REAL250005011157	0	43	0.0	-42.56	340.10	-1.63	-44.19
COCC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)OC	REAL250005011158	0	43	0.0	-44.23	343.01	-1.73	-45.96
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011160	0	40	0.0	-44.42	326.36	-2.24	-46.66
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011161	0	40	0.0	-43.99	326.36	-2.25	-46.24
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+])OC	REAL250005011162	0	41	0.0	-53.53	334.00	-2.11	-55.64
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011165	1	40	0.0	-47.46	331.97	-2.78	-50.24
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C)OC	REAL250005011166	0	41	0.0	-51.99	334.08	-1.64	-53.63
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+])OC	REAL250005011167	0	35	0.0	-66.54	298.66	-3.15	-69.69
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1)OC	REAL250005011168	0	41	0.0	-71.07	332.87	-2.22	-73.29
COCC(CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2)OC	REAL250005011169	0	39	0.0	-79.85	325.31	-1.97	-81.82
COCC(CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1)OC	REAL250005011170	0	39	0.0	-61.40	320.52	-1.30	-62.70
COCC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1)OC	REAL250005011171	0	41	0.0	-61.62	331.50	-1.22	-62.84
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005011172	0	39	0.0	-44.08	326.00	1.86	-42.22
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005011173	0	37	0.0	-54.08	316.06	1.36	-52.72
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011174	1	39	0.0	-49.51	335.70	0.99	-48.52
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011175	0	39	0.0	-60.47	321.70	1.44	-59.03
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011176	0	38	0.0	-71.80	318.56	0.28	-71.52
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005011177	0	36	0.0	-52.03	313.01	0.16	-51.87
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011178	0	38	0.0	-44.46	313.56	0.33	-44.13
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005011179	0	37	0.0	-84.51	320.69	0.72	-83.79
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005011180	0	39	0.0	-49.36	327.54	1.15	-48.21
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1	REAL250005011181	0	39	0.0	-63.77	330.75	1.86	-61.91
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005011182	0	39	0.0	-62.71	331.66	0.87	-61.84
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005011183	0	39	0.0	-74.89	330.92	0.87	-74.02
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005011184	0	39	0.0	-43.92	321.50	0.90	-43.02
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005011185	0	36	0.0	-60.26	309.77	0.26	-60.00
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005011186	0	37	0.0	-48.16	311.53	1.49	-46.67
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005011187	0	37	0.0	-48.85	310.12	1.39	-47.46
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005011188	0	36	0.0	-45.41	306.24	1.10	-44.31
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005011189	0	39	0.0	-70.07	324.47	1.68	-68.39
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005011190	0	35	0.0	-69.93	304.88	-0.33	-70.26
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005011191	0	39	0.0	-65.92	324.34	1.64	-64.28
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011192	1	32	0.0	-49.55	282.56	-1.07	-50.62
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011193	1	38	0.0	-48.42	317.51	0.61	-47.81
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005011194	0	38	0.0	-75.37	326.38	0.46	-74.91
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011195	1	35	0.0	-48.22	301.39	-0.34	-48.56
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011197	0	32	0.0	-46.91	283.57	0.20	-46.71
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005011198	1	39	0.0	-57.25	325.29	0.74	-56.51
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011200	0	35	0.0	-59.57	305.12	0.75	-58.82
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005011201	0	37	0.0	-46.42	315.61	1.73	-44.69
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005011202	1	39	0.0	-53.77	327.37	1.22	-52.55
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011203	0	35	0.0	-46.20	300.53	-0.30	-46.50
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005011204	0	36	0.0	-58.61	305.63	0.88	-57.73
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005011205	0	39	0.0	-45.56	336.92	2.61	-42.95
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005011206	0	39	0.0	-56.11	336.79	2.32	-53.79
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011207	0	38	0.0	-43.60	322.42	1.57	-42.03
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005011208	0	36	0.0	-43.61	315.24	1.76	-41.85
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011209	1	32	0.0	-49.56	282.54	-1.07	-50.63
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005011210	0	39	0.0	-44.04	324.45	1.95	-42.09
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011211	0	35	0.0	-45.81	300.45	0.73	-45.08
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011212	1	38	0.0	-48.89	316.60	0.27	-48.62
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005011213	0	36	0.0	-45.61	305.57	1.10	-44.51
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005011214	0	39	0.0	-44.06	324.44	1.94	-42.12
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011215	1	32	0.0	-49.55	282.56	-1.07	-50.62
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011216	1	38	0.0	-48.94	316.19	0.27	-48.67
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005011217	0	37	0.0	-74.90	318.37	1.72	-73.18
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005011218	0	39	0.0	-42.97	325.99	1.98	-40.99
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011219	0	35	0.0	-45.57	305.25	1.05	-44.52
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005011220	0	36	0.0	-69.86	309.69	0.09	-69.77
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011221	1	38	0.0	-48.63	322.89	0.43	-48.20
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011222	0	35	0.0	-45.81	300.45	0.72	-45.09
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011223	0	35	0.0	-65.14	300.77	-0.44	-65.58
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005011224	0	39	0.0	-59.69	325.00	1.39	-58.30
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011225	0	35	0.0	-46.18	300.53	-0.30	-46.48
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011226	0	35	0.0	-46.22	300.53	-0.30	-46.52
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005011227	1	36	0.0	-56.29	307.11	0.21	-56.08
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005011228	0	39	0.0	-52.14	324.47	1.85	-50.29
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005011229	0	36	0.0	-66.05	317.18	-0.77	-66.82
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011230	0	38	0.0	-69.16	322.85	0.41	-68.75
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011231	0	38	0.0	-44.15	315.74	0.26	-43.89
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011232	1	35	0.0	-48.23	301.39	-0.34	-48.57
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005011233	0	39	0.0	-44.22	326.29	1.45	-42.77
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005011235	0	36	0.0	-58.84	308.13	0.60	-58.24
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011236	0	36	0.0	-68.22	315.71	-1.04	-69.26
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011237	0	34	0.0	-47.70	311.00	1.55	-46.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CCC1	REAL250005011238	0	39	0.0	-53.74	323.01	1.93	-51.81
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011239	0	38	0.0	-44.26	322.13	1.57	-42.69
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011240	0	39	0.0	-42.21	332.12	2.29	-39.92
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005011241	0	39	0.0	-68.28	325.89	1.67	-66.61
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005011242	0	39	0.0	-46.99	324.13	0.75	-46.24
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005011243	1	39	0.0	-48.33	332.83	1.22	-47.11
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005011244	1	39	0.0	-49.28	329.29	1.01	-48.27
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011245	0	38	0.0	-60.22	322.52	1.44	-58.78
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011246	0	38	0.0	-44.71	318.07	1.49	-43.22
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005011247	0	36	0.0	-69.88	309.75	0.09	-69.79
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011248	0	38	0.0	-66.17	317.06	0.20	-65.97
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011249	0	39	0.0	-47.69	321.39	1.72	-45.97
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005011250	1	36	0.0	-48.57	312.09	0.56	-48.01
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011251	0	38	0.0	-71.52	322.04	0.20	-71.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011252	0	35	0.0	-45.81	300.45	0.72	-45.09
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CC1	REAL250005011253	0	36	0.0	-54.30	313.36	1.21	-53.09
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005011255	0	39	0.0	-70.77	326.12	0.67	-70.10
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005011256	0	34	0.0	-71.01	300.58	0.82	-70.19
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005011257	0	37	0.0	-70.66	315.78	1.70	-68.96
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011258	1	36	0.0	-46.05	315.71	0.18	-45.87
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005011261	0	39	0.0	-61.54	324.49	1.63	-59.91
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005011262	0	39	0.0	-44.18	326.28	1.45	-42.73
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005011263	0	39	0.0	-44.28	326.78	1.44	-42.84
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011264	0	39	0.0	-71.72	333.82	0.88	-70.84
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005011265	0	39	0.0	-73.51	330.52	0.80	-72.71
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005011266	0	39	0.0	-57.94	325.71	0.62	-57.32
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005011267	0	39	0.0	-68.42	331.78	1.12	-67.30
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011268	0	38	0.0	-57.17	326.80	1.60	-55.57
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005011269	1	37	0.0	-55.57	317.34	0.67	-54.90
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005011270	0	35	0.0	-70.60	311.35	-0.28	-70.88
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011271	0	39	0.0	-56.63	339.60	2.16	-54.47
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005011273	0	39	0.0	-64.62	327.23	0.60	-64.02
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005011274	0	37	0.0	-71.89	322.00	0.81	-71.08
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011279	0	38	0.0	-45.35	318.98	0.50	-44.85
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011280	0	38	0.0	-45.37	318.98	0.50	-44.87
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005011281	0	39	0.0	-54.39	326.64	0.63	-53.76
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011283	1	38	0.0	-48.62	322.89	0.43	-48.19
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005011284	0	39	0.0	-53.39	326.70	1.11	-52.28
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005011285	0	33	0.0	-67.03	293.73	-0.37	-67.40
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005011286	0	39	0.0	-71.36	328.31	0.59	-70.77
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005011287	0	37	0.0	-80.74	320.75	0.84	-79.90
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005011288	0	37	0.0	-61.91	315.96	1.51	-60.40
CC1CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C[NH2+]1	REAL250005011289	0	39	0.0	-62.64	326.94	1.59	-61.05
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250005011292	0	35	0.0	-52.01	314.59	-3.14	-55.15
CS(=O)(=O)CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005011296	0	36	0.0	-71.74	324.75	-3.72	-75.46
CC1=C(C)C(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C(C)S1	REAL250005011297	0	36	0.0	-65.02	310.21	0.44	-64.58
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C(C)S1	REAL250005011298	1	33	0.0	-44.85	287.89	-0.32	-45.17
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011299	1	36	0.0	-43.41	305.67	0.43	-42.98
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011301	0	33	0.0	-41.94	288.90	0.97	-40.97
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011303	0	36	0.0	-54.37	310.45	1.52	-52.85
CC1=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C(C)S1	REAL250005011304	0	36	0.0	-42.15	305.86	0.50	-41.65
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C(C)S1	REAL250005011305	1	33	0.0	-44.68	286.82	-0.32	-45.00
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011306	0	36	0.0	-40.77	304.73	1.48	-39.29
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C(C)S1	REAL250005011307	1	33	0.0	-45.01	287.22	-0.38	-45.39
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011308	0	36	0.0	-40.45	310.58	1.82	-38.63
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011309	0	36	0.0	-40.90	305.78	1.48	-39.42
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C(C)S1	REAL250005011310	0	36	0.0	-60.20	306.10	0.33	-59.87
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C(C)S1	REAL250005011311	0	36	0.0	-42.05	304.19	0.49	-41.56
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C(C)S1	REAL250005011312	0	36	0.0	-41.91	304.20	0.49	-41.42
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011313	1	36	0.0	-43.22	305.67	0.43	-42.79
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011314	0	36	0.0	-40.75	304.73	1.49	-39.26
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C(C)S1	REAL250005011318	0	34	0.0	-61.90	299.09	0.41	-61.49
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250005011319	0	38	0.0	-49.79	323.86	-0.80	-50.59
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011320	0	38	0.0	-58.72	320.59	-0.67	-59.39
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CCC[NH2+]1	REAL250005011321	0	38	0.0	-42.92	316.40	0.11	-42.81
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011322	0	37	0.0	-66.89	315.73	-1.31	-68.20
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011323	1	34	0.0	-47.72	293.80	-2.13	-49.85
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011324	1	37	0.0	-45.71	312.25	-1.32	-47.03
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011326	0	34	0.0	-44.51	294.42	-0.78	-45.29
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011328	0	37	0.0	-56.47	315.97	-0.23	-56.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011329	0	37	0.0	-45.20	311.39	-1.25	-46.45
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CC[NH2+]C1	REAL250005011330	0	38	0.0	-58.76	317.45	-0.11	-58.87
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011331	0	38	0.0	-40.92	326.09	0.78	-40.14
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011332	1	34	0.0	-47.71	293.80	-2.13	-49.84
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011333	0	37	0.0	-43.30	311.30	-0.27	-43.57
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)[C@@H]1CCC[NH2+]1	REAL250005011334	0	38	0.0	-44.22	317.54	0.05	-44.17
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011335	1	34	0.0	-47.22	293.41	-2.07	-49.29
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011336	0	37	0.0	-42.98	316.10	0.07	-42.91
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)C1	REAL250005011337	0	38	0.0	-67.38	320.60	-0.90	-68.28
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011338	0	37	0.0	-43.33	311.31	-0.28	-43.61
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011339	0	37	0.0	-62.43	311.63	-1.42	-63.85
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011340	0	37	0.0	-44.37	311.39	-1.25	-45.62
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011341	0	37	0.0	-45.21	311.39	-1.25	-46.46
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CCC1	REAL250005011342	1	38	0.0	-49.52	317.97	-0.78	-50.30
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011343	1	37	0.0	-46.21	312.25	-1.32	-47.53
CC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)C[NH2+]C1	REAL250005011344	0	38	0.0	-56.03	318.99	-0.37	-56.40
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011345	0	36	0.0	-44.87	321.85	0.57	-44.30
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)C1	REAL250005011346	0	38	0.0	-66.07	319.95	-0.93	-67.00
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CC1	REAL250005011347	1	38	0.0	-46.75	322.95	-0.44	-47.19
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011348	0	37	0.0	-43.35	311.31	-0.28	-43.63
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250005011349	0	38	0.0	-48.98	324.22	0.21	-48.77
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1=CC[NH2+]C1	REAL250005011350	0	36	0.0	-65.31	311.44	-0.19	-65.50
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011351	1	38	0.0	-43.37	326.56	-0.80	-44.17
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011355	0	35	0.0	-63.69	304.55	-1.35	-65.04
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250005011356	1	29	0.0	-42.85	279.47	-1.56	-44.41
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250005011357	0	29	0.0	-39.85	280.09	-0.21	-40.06
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250005011358	1	29	0.0	-42.57	279.07	-1.48	-44.05
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250005011359	1	29	0.0	-42.85	279.47	-1.55	-44.40
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005011360	1	37	0.0	-45.67	317.67	1.07	-44.60
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL250005011362	0	37	0.0	-43.09	318.69	2.34	-40.75
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005011363	1	37	0.0	-46.00	318.06	0.99	-45.01
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005011364	1	37	0.0	-45.70	317.64	1.07	-44.63
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011365	1	34	0.0	-53.56	304.38	-0.80	-54.36
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011367	0	34	0.0	-50.79	305.39	0.49	-50.30
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011368	1	34	0.0	-53.54	304.36	-0.80	-54.34
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011369	1	34	0.0	-53.77	304.37	-0.80	-54.57
COCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)CCC1	REAL250005011370	1	43	0.0	-47.86	338.18	0.57	-47.29
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)CCC1	REAL250005011371	1	43	0.0	-48.08	331.44	0.28	-47.80
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011372	0	43	0.0	-44.34	339.28	0.67	-43.67
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CCC1	REAL250005011373	0	41	0.0	-43.22	324.64	1.25	-41.97
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011374	0	43	0.0	-44.40	339.28	0.67	-43.73
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CCC1	REAL250005011375	0	39	0.0	-52.77	314.73	0.80	-51.97
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011376	1	41	0.0	-48.01	334.50	0.39	-47.62
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)CCC1	REAL250005011377	0	41	0.0	-57.22	324.38	0.98	-56.24
COCC1(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])CCC1	REAL250005011378	0	40	0.0	-72.25	317.36	-0.31	-72.56
COCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CCC1	REAL250005011379	0	38	0.0	-51.33	311.79	-0.44	-51.77
COCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])CCC1	REAL250005011380	0	40	0.0	-44.05	315.75	-0.39	-44.44
COCC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CCC1	REAL250005011381	0	39	0.0	-85.60	319.36	0.12	-85.48
COCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)CCC1	REAL250005011382	0	41	0.0	-48.03	321.08	0.42	-47.61
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)C1	REAL250005011383	0	41	0.0	-64.09	329.54	1.27	-62.82
COCC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)CCC1	REAL250005011384	0	41	0.0	-60.52	328.46	-1.01	-61.53
COCC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CCC1	REAL250005011385	0	41	0.0	-60.63	330.43	0.29	-60.34
COCC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CCC1	REAL250005011386	0	41	0.0	-75.69	329.72	0.27	-75.42
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CCC1	REAL250005011387	0	41	0.0	-42.17	320.31	0.29	-41.88
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CCC1	REAL250005011388	0	38	0.0	-60.30	308.58	-0.34	-60.64
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CCC1	REAL250005011389	0	39	0.0	-46.92	310.24	0.90	-46.02
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CCC1	REAL250005011390	0	39	0.0	-49.67	306.66	-0.29	-49.96
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CCC1	REAL250005011391	0	39	0.0	-47.75	308.66	0.79	-46.96
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CCC1	REAL250005011392	0	38	0.0	-44.50	304.12	0.53	-43.97
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CCC1	REAL250005011393	0	41	0.0	-70.55	322.52	1.04	-69.51
COCC1(S(=O)(=O)[N-]C(=O)CCC[NH3+])CCC1	REAL250005011396	0	37	0.0	-70.37	303.68	-0.93	-71.30
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CCC1	REAL250005011397	0	41	0.0	-66.23	321.68	1.06	-65.17
COCC1(S(=O)(=O)[N-]C(=O)C(C)[NH3+])CCC1	REAL250005011398	1	34	0.0	-48.43	281.74	-1.74	-50.17
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)CCC1	REAL250005011399	1	40	0.0	-46.36	305.23	-0.11	-46.47
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)CCC1	REAL250005011400	1	43	0.0	-46.30	339.13	0.33	-45.97
COCC1(S(=O)(=O)[N-]C(=O)CCCC[NH3+])CCC1	REAL250005011401	0	40	0.0	-76.41	325.18	-0.14	-76.55
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011403	1	37	0.0	-46.76	300.19	-0.93	-47.69
C[NH2+]CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011406	0	34	0.0	-45.40	282.36	-0.40	-45.80
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CCC1	REAL250005011408	1	41	0.0	-54.88	323.85	0.17	-54.71
COCC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CCC1	REAL250005011409	0	43	0.0	-78.69	346.67	0.65	-78.04
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011411	0	37	0.0	-59.08	303.92	0.16	-58.92
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CCC1	REAL250005011412	0	39	0.0	-45.20	314.65	1.13	-44.07
COCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)CCC1	REAL250005011413	1	41	0.0	-51.57	325.11	0.25	-51.32
COCC1(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])CCC1	REAL250005011414	0	37	0.0	-45.36	299.33	-0.90	-46.26
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011415	1	43	0.0	-50.96	336.86	0.39	-50.57
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CCC1	REAL250005011416	0	38	0.0	-62.58	304.21	0.30	-62.28
COCC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CCC1	REAL250005011417	0	38	0.0	-70.05	319.59	-3.86	-73.91
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CCC1	REAL250005011418	0	41	0.0	-43.81	335.72	2.01	-41.80
COCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CCC1	REAL250005011419	0	41	0.0	-55.56	335.59	1.72	-53.84
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)CCC1	REAL250005011420	0	40	0.0	-42.17	321.22	0.97	-41.20
COCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)CCC1	REAL250005011421	0	43	0.0	-55.65	342.77	1.54	-54.11
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CCC1	REAL250005011422	0	38	0.0	-42.05	314.04	1.16	-40.89
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])CCC1	REAL250005011423	1	34	0.0	-48.03	279.86	-1.69	-49.72
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CCC1	REAL250005011424	0	41	0.0	-43.37	323.54	1.26	-42.11
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011425	0	37	0.0	-44.48	298.47	0.09	-44.39
COCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)CCC1	REAL250005011426	1	40	0.0	-46.92	316.30	0.01	-46.91
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CCC1	REAL250005011427	0	38	0.0	-44.25	305.09	0.51	-43.74
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CCC1	REAL250005011428	0	41	0.0	-43.20	323.54	1.26	-41.94
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])CCC1	REAL250005011429	1	34	0.0	-48.40	281.74	-1.74	-50.14
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)CCC1	REAL250005011430	1	40	0.0	-47.51	314.99	-0.33	-47.84
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011431	1	43	0.0	-46.40	323.36	0.55	-45.85
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CCC1	REAL250005011432	0	39	0.0	-75.32	316.74	1.12	-74.20
COCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CCC1	REAL250005011433	0	41	0.0	-42.14	324.80	1.38	-40.76
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CCC1	REAL250005011434	0	39	0.0	-68.23	315.33	-0.23	-68.46
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011435	0	37	0.0	-43.99	304.04	0.45	-43.54
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CCC1	REAL250005011436	0	38	0.0	-69.91	308.39	-0.51	-70.42
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011437	1	40	0.0	-47.32	321.69	-0.17	-47.49
COCC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CCC1	REAL250005011438	1	36	0.0	-41.89	306.35	0.35	-41.54
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011439	1	41	0.0	-49.45	333.86	-1.87	-51.32
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011440	0	37	0.0	-44.42	298.41	0.10	-44.32
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011441	1	43	0.0	-47.19	343.19	0.61	-46.58
COCC1(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])CCC1	REAL250005011442	0	37	0.0	-64.65	298.74	-1.06	-65.71
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CCC1	REAL250005011443	0	41	0.0	-64.23	323.88	0.76	-63.47
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])CCC1	REAL250005011444	0	37	0.0	-45.26	299.33	-0.90	-46.16
COCC1(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])CCC1	REAL250005011445	0	37	0.0	-45.35	299.33	-0.90	-46.25
COCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)CCC1	REAL250005011446	0	43	0.0	-42.99	331.53	0.52	-42.47
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CCC1	REAL250005011448	1	38	0.0	-54.11	305.68	-0.37	-54.48
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CCC1	REAL250005011450	0	41	0.0	-48.66	322.70	1.20	-47.46
COCC1(S(=O)(=O)[N-]C(=O)COCC[NH3+])CCC1	REAL250005011452	0	38	0.0	-66.62	315.98	-1.37	-67.99
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])CCC1	REAL250005011453	0	43	0.0	-67.59	338.13	0.28	-67.31
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])CCC1	REAL250005011454	0	40	0.0	-69.28	321.65	-0.19	-69.47
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])CCC1	REAL250005011455	0	40	0.0	-43.26	314.54	-0.33	-43.59
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CCC1	REAL250005011456	0	38	0.0	-61.22	310.33	0.30	-60.92
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011457	1	37	0.0	-46.91	300.19	-0.93	-47.84
COCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CCC1	REAL250005011458	0	41	0.0	-43.49	329.27	0.64	-42.85
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])CCC1	REAL250005011460	0	43	0.0	-72.82	328.63	0.20	-72.62
COCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)CCC1	REAL250005011461	0	38	0.0	-51.74	306.07	-0.04	-51.78
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)CCC1	REAL250005011462	0	38	0.0	-67.52	314.38	-1.63	-69.15
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011463	1	36	0.0	-45.90	309.79	0.95	-44.95
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)CCC1	REAL250005011464	0	43	0.0	-43.22	343.34	1.89	-41.33
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)CCC1	REAL250005011465	0	41	0.0	-50.95	324.15	0.88	-50.07
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011466	0	40	0.0	-42.90	320.10	0.94	-41.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011467	0	43	0.0	-42.40	341.59	1.70	-40.70
COCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)CCC1	REAL250005011468	0	41	0.0	-41.05	331.90	1.65	-39.40
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CCC1	REAL250005011469	0	41	0.0	-59.62	325.34	1.07	-58.55
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CCC1	REAL250005011470	0	39	0.0	-68.29	315.23	-0.23	-68.52
COCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CCC1	REAL250005011472	0	41	0.0	-46.99	324.14	0.21	-46.78
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CCC1	REAL250005011473	1	41	0.0	-46.02	333.30	0.57	-45.45
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CCC1	REAL250005011474	0	39	0.0	-69.10	314.72	-0.24	-69.34
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CCC1	REAL250005011475	1	41	0.0	-47.85	328.69	0.30	-47.55
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011476	0	40	0.0	-59.79	320.48	0.82	-58.97
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011477	0	40	0.0	-44.04	318.10	0.82	-43.22
COCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CCC1	REAL250005011478	0	38	0.0	-68.80	307.97	-0.54	-69.34
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])CCC1	REAL250005011479	0	40	0.0	-65.66	315.04	-0.44	-66.10
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011481	0	43	0.0	-71.17	346.91	1.74	-69.43
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CCC1	REAL250005011482	1	36	0.0	-43.09	306.04	0.32	-42.77
COCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)CCC1	REAL250005011483	0	41	0.0	-46.28	320.13	1.15	-45.13
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CCC1	REAL250005011485	0	39	0.0	-42.44	311.21	-2.30	-44.74
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011486	0	41	0.0	-43.27	332.23	-1.77	-45.04
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CCC1	REAL250005011487	1	38	0.0	-48.04	307.49	0.00	-48.04
COCC1(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])CCC1	REAL250005011488	0	40	0.0	-71.79	320.02	-0.43	-72.22
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011489	0	37	0.0	-44.49	299.25	0.13	-44.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)CC1	REAL250005011490	0	38	0.0	-52.46	313.63	0.07	-52.39
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011491	1	43	0.0	-47.23	343.19	0.61	-46.62
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250005011494	0	41	0.0	-73.05	325.44	0.08	-72.97
COCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CCC1	REAL250005011495	0	36	0.0	-70.88	299.40	0.22	-70.66
COCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CCC1	REAL250005011496	0	39	0.0	-70.59	314.56	1.11	-69.48
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011497	1	38	0.0	-46.71	313.43	-0.40	-47.11
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CCC1	REAL250005011500	0	41	0.0	-61.36	323.10	1.03	-60.33
COCC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CCC1	REAL250005011501	0	38	0.0	-79.31	326.71	-0.35	-79.66
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CCC1	REAL250005011502	0	41	0.0	-43.35	325.08	0.85	-42.50
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CCC1	REAL250005011503	0	41	0.0	-43.33	325.57	0.84	-42.49
COCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)CCC1	REAL250005011504	1	43	0.0	-51.14	329.57	0.21	-50.93
COCC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CCC1	REAL250005011505	0	41	0.0	-72.24	336.93	-1.53	-73.77
COCC1(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])CCC1	REAL250005011506	0	41	0.0	-71.92	332.61	0.29	-71.63
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CCC1	REAL250005011507	0	41	0.0	-74.53	329.32	0.20	-74.33
COCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CCC1	REAL250005011508	0	41	0.0	-56.74	325.42	-0.09	-56.83
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011509	0	43	0.0	-68.05	340.09	0.62	-67.43
COCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CCC1	REAL250005011510	0	41	0.0	-68.48	330.58	0.52	-67.96
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011511	0	40	0.0	-56.60	325.60	1.01	-55.59
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CCC1	REAL250005011513	1	39	0.0	-53.07	315.91	0.10	-52.97
COCC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CCC1	REAL250005011514	0	37	0.0	-71.20	310.15	-0.88	-72.08
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011515	0	41	0.0	-55.92	338.40	1.56	-54.36
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CCC1	REAL250005011517	0	41	0.0	-64.13	324.63	0.00	-64.13
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CCC1	REAL250005011518	0	39	0.0	-71.72	320.81	0.21	-71.51
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)CCC1	REAL250005011522	0	43	0.0	-43.04	331.52	0.53	-42.51
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)CCC1	REAL250005011523	0	43	0.0	-44.16	334.43	0.41	-43.75
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011525	0	40	0.0	-44.31	317.78	-0.10	-44.41
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011526	0	40	0.0	-44.36	317.78	-0.10	-44.46
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CCC1	REAL250005011527	0	41	0.0	-56.99	324.54	0.05	-56.94
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011530	1	40	0.0	-47.30	321.69	-0.17	-47.47
COCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])CCC1	REAL250005011531	0	40	0.0	-72.05	321.78	-0.31	-72.36
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)CCC1	REAL250005011532	0	41	0.0	-50.24	324.97	0.53	-49.71
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CCC1	REAL250005011533	0	35	0.0	-66.75	292.34	-0.96	-67.71
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)CCC1	REAL250005011534	0	41	0.0	-69.42	326.49	-0.04	-69.46
COCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CCC1	REAL250005011535	0	39	0.0	-81.12	319.45	0.24	-80.88
COCC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CCC1	REAL250005011536	0	39	0.0	-61.41	314.17	0.89	-60.52
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)CCC1	REAL250005011537	0	41	0.0	-61.68	325.43	1.02	-60.66
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005011538	0	45	0.0	-71.54	347.09	0.02	-71.52
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005011539	0	43	0.0	-52.57	338.36	-0.21	-52.78
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005011540	0	45	0.0	-43.99	342.37	-0.13	-44.12
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005011541	0	43	0.0	-60.30	334.33	-0.12	-60.42
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005011542	0	43	0.0	-44.52	330.10	0.71	-43.81
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005011543	0	42	0.0	-69.62	329.83	-0.69	-70.31
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005011544	1	39	0.0	-48.49	307.99	-1.43	-49.92
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005011545	1	45	0.0	-47.78	342.94	0.25	-47.53
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005011546	0	45	0.0	-75.44	351.33	0.10	-75.34
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011547	1	42	0.0	-46.90	325.95	-0.71	-47.61
C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011549	0	39	0.0	-45.78	309.21	-0.15	-45.93
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011551	0	42	0.0	-58.79	330.07	0.39	-58.40
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011552	0	42	0.0	-45.19	325.96	-0.67	-45.86
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005011553	0	43	0.0	-57.98	332.28	0.57	-57.41
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011554	0	45	0.0	-42.41	347.37	1.19	-41.22
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005011555	0	43	0.0	-42.47	341.89	1.44	-41.03
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005011556	1	39	0.0	-48.64	308.59	-1.49	-50.13
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011557	0	42	0.0	-44.77	327.11	0.40	-44.37
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005011558	1	45	0.0	-47.49	345.14	0.01	-47.48
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005011559	0	43	0.0	-45.59	333.40	0.73	-44.86
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005011560	1	39	0.0	-48.60	309.60	-1.46	-50.06
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005011561	1	45	0.0	-48.16	344.73	0.01	-48.15
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011562	0	42	0.0	-44.30	330.20	0.69	-43.61
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005011563	0	43	0.0	-69.90	338.23	-0.18	-70.08
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011564	1	45	0.0	-47.27	347.45	0.06	-47.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011565	0	42	0.0	-44.79	325.40	0.36	-44.43
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005011566	0	42	0.0	-64.60	325.73	-0.80	-65.40
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005011567	0	42	0.0	-45.21	327.19	-0.62	-45.83
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005011568	0	42	0.0	-45.13	326.17	-0.65	-45.78
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005011569	1	43	0.0	-54.23	335.65	-0.06	-54.29
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005011570	0	43	0.0	-65.76	342.82	-1.12	-66.88
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011571	0	45	0.0	-68.70	348.28	0.04	-68.66
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005011572	0	45	0.0	-62.65	343.98	-0.30	-62.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011573	1	42	0.0	-47.45	328.05	-0.65	-48.10
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005011575	0	43	0.0	-57.70	333.78	0.25	-57.45
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011576	0	43	0.0	-66.59	344.57	-1.25	-67.84
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011577	0	41	0.0	-46.32	335.95	1.18	-45.14
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011578	0	45	0.0	-43.15	348.79	1.26	-41.89
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011579	0	45	0.0	-59.53	347.07	1.06	-58.47
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011580	0	45	0.0	-43.59	343.03	1.13	-42.46
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005011581	0	43	0.0	-67.66	337.65	-0.21	-67.87
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005011582	0	45	0.0	-65.78	342.70	-0.16	-65.94
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005011583	1	43	0.0	-47.23	337.72	0.21	-47.02
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005011584	0	45	0.0	-71.46	348.71	-0.14	-71.60
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011585	0	42	0.0	-44.88	327.11	0.40	-44.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C)CC1	REAL250005011586	0	43	0.0	-52.43	335.22	1.28	-51.15
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005011587	0	41	0.0	-69.77	325.14	0.44	-69.33
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011588	1	43	0.0	-44.81	341.14	-0.17	-44.98
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011591	0	45	0.0	-56.47	351.75	1.24	-55.23
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005011592	0	42	0.0	-69.64	336.30	-0.65	-70.29
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011598	0	45	0.0	-44.90	347.52	0.24	-44.66
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011599	0	45	0.0	-45.02	345.64	0.19	-44.83
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011601	1	45	0.0	-47.73	347.45	0.06	-47.67
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005011602	0	40	0.0	-66.57	322.26	-0.63	-67.20
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011603	1	34	0.0	-51.57	294.15	-3.95	-55.52
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011604	1	34	0.0	-50.76	293.84	-3.93	-54.69
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011605	0	34	0.0	-47.18	295.25	-3.80	-50.98
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=N1	REAL250005011606	0	32	0.0	-43.91	280.52	-3.17	-47.08
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011607	0	34	0.0	-46.51	295.24	-3.80	-50.31
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)=N1	REAL250005011608	0	35	0.0	-42.89	297.17	-2.43	-45.32
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=N1	REAL250005011609	0	33	0.0	-73.06	291.75	-3.71	-76.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCCC1	REAL250005011610	0	35	0.0	-49.75	295.64	-2.57	-52.32
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=N1	REAL250005011611	0	33	0.0	-47.07	284.49	-2.83	-49.90
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=N1	REAL250005011613	0	30	0.0	-48.45	270.82	-3.77	-52.22
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=N1	REAL250005011614	0	33	0.0	-48.45	285.48	-3.12	-51.57
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011615	1	32	0.0	-49.56	290.46	-4.12	-53.68
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011616	0	37	0.0	-47.33	316.73	-3.02	-50.35
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011617	0	37	0.0	-46.65	316.74	-3.02	-49.67
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)=N1	REAL250005011618	0	35	0.0	-62.06	303.32	-2.47	-64.53
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011619	0	32	0.0	-58.89	276.37	-3.63	-62.52
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=N1	REAL250005011620	0	33	0.0	-73.94	285.42	-2.61	-76.55
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011621	0	31	0.0	-70.35	273.31	-4.79	-75.14
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011622	0	37	0.0	-51.48	303.49	-4.06	-55.54
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)=N1	REAL250005011623	0	35	0.0	-62.73	296.30	-3.27	-66.00
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=N1	REAL250005011624	0	29	0.0	-53.70	267.65	-4.95	-58.65
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011625	0	31	0.0	-45.48	268.32	-4.75	-50.23
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=N1	REAL250005011626	0	30	0.0	-79.89	275.45	-4.42	-84.31
CN1N=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=N1	REAL250005011627	0	32	0.0	-49.82	282.28	-3.96	-53.78
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)[NH3+]	REAL250005011628	0	37	0.0	-49.36	303.48	-3.26	-52.62
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=N1	REAL250005011629	1	32	0.0	-55.17	298.49	-4.16	-59.33
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)=N1	REAL250005011630	0	35	0.0	-69.83	296.12	-3.76	-73.59
CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC[NH2+]1	REAL250005011631	0	35	0.0	-47.87	295.11	-2.30	-50.17
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011632	0	32	0.0	-63.14	285.51	-3.25	-66.39
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=N1	REAL250005011633	0	29	0.0	-78.73	280.39	-5.07	-83.80
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011635	0	32	0.0	-71.59	285.85	-5.39	-76.98
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=N1	REAL250005011636	0	32	0.0	-63.46	286.25	-4.15	-67.61
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=N1	REAL250005011637	0	33	0.0	-83.81	296.55	-3.69	-87.50
CN1N=NC(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)=N1	REAL250005011638	0	34	0.0	-82.03	307.99	-2.06	-84.09
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011639	0	35	0.0	-61.33	302.86	-2.74	-64.07
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=N1	REAL250005011640	0	32	0.0	-73.38	285.67	-4.24	-77.62
CN1N=NC(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)=N1	REAL250005011641	0	32	0.0	-56.31	284.18	-3.48	-59.79
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])=N1	REAL250005011642	0	33	0.0	-57.06	293.57	-6.02	-63.08
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=N1	REAL250005011644	0	32	0.0	-43.75	276.27	-4.20	-47.95
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250005011645	0	35	0.0	-71.02	299.83	-3.79	-74.81
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])=N1	REAL250005011646	0	35	0.0	-51.38	288.95	-3.73	-55.11
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250005011647	0	35	0.0	-61.97	293.30	-3.98	-65.95
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])=N1	REAL250005011648	0	35	0.0	-70.98	300.96	-3.71	-74.69
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC[NH2+]1	REAL250005011649	0	35	0.0	-65.73	300.21	-2.73	-68.46
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=N1	REAL250005011650	0	29	0.0	-61.38	264.52	-4.79	-66.17
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)=N1	REAL250005011651	0	34	0.0	-62.31	290.71	-2.67	-64.98
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])=N1	REAL250005011652	0	33	0.0	-64.62	286.98	-4.72	-69.34
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=N1	REAL250005011653	0	30	0.0	-47.72	269.81	-3.26	-50.98
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=N1	REAL250005011654	0	30	0.0	-46.38	267.40	-4.97	-51.35
CN1N=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)=N1	REAL250005011656	0	35	0.0	-56.93	313.23	-1.95	-58.88
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=N1	REAL250005011657	1	28	0.0	-61.83	271.00	-8.57	-70.40
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)=N1	REAL250005011658	0	29	0.0	-63.00	275.99	-4.68	-67.68
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=N1	REAL250005011659	0	30	0.0	-44.80	263.17	-3.48	-48.28
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011660	0	35	0.0	-56.98	300.75	-2.86	-59.84
CN1N=NC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=N1	REAL250005011661	0	33	0.0	-38.46	276.74	-2.21	-40.67
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=N1	REAL250005011662	0	33	0.0	-62.05	279.26	-3.30	-65.35
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=N1	REAL250005011663	0	33	0.0	-47.85	286.10	-2.65	-50.50
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=N1	REAL250005011664	0	29	0.0	-45.19	260.29	-4.02	-49.21
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=N1	REAL250005011665	0	32	0.0	-68.20	279.22	-3.44	-71.64
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)=N1	REAL250005011668	0	32	0.0	-87.22	297.14	-3.14	-90.36
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=N1	REAL250005011669	0	32	0.0	-62.54	279.09	-3.45	-65.99
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011670	1	31	0.0	-48.67	272.26	-4.52	-53.19
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011671	1	34	0.0	-50.50	293.84	-3.93	-54.43
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=N1	REAL250005011672	0	31	0.0	-73.04	281.13	-4.65	-77.69
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011675	0	37	0.0	-45.24	312.76	-2.39	-47.63
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])=N1	REAL250005011677	0	37	0.0	-76.80	324.13	-3.09	-79.89
CN1N=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=N1	REAL250005011679	1	32	0.0	-51.24	280.03	-4.37	-55.61
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)=N1	REAL250005011680	0	32	0.0	-79.40	297.15	-3.15	-82.55
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=N1	REAL250005011681	0	34	0.0	-74.72	302.63	-3.87	-78.59
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)=N1	REAL250005011686	0	35	0.0	-65.87	296.88	-2.70	-68.57
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=N1	REAL250005011687	0	30	0.0	-42.95	269.72	-3.29	-46.24
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=N1	REAL250005011688	1	32	0.0	-48.15	282.14	-3.89	-52.04
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011689	1	34	0.0	-47.45	293.09	-4.08	-51.53
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=N1	REAL250005011690	0	29	0.0	-60.46	260.87	-4.18	-64.64
CN1N=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=N1	REAL250005011691	0	29	0.0	-68.41	275.55	-8.37	-76.78
CN1N=NC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)=N1	REAL250005011692	0	34	0.0	-65.74	292.63	-5.55	-71.29
CN1N=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=N1	REAL250005011693	0	32	0.0	-45.21	291.68	-2.49	-47.70
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)=N1	REAL250005011694	0	35	0.0	-63.94	293.31	-3.95	-67.89
CN1N=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=N1	REAL250005011695	0	32	0.0	-54.82	291.55	-2.79	-57.61
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011697	0	31	0.0	-43.12	277.17	-3.54	-46.66
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011698	0	34	0.0	-54.97	298.73	-2.97	-57.94
CN1N=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=N1	REAL250005011699	0	29	0.0	-43.64	269.99	-3.34	-46.98
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=N1	REAL250005011700	0	32	0.0	-44.49	279.19	-3.18	-47.67
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011701	1	32	0.0	-52.90	300.88	-4.22	-57.12
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011702	1	31	0.0	-49.66	272.26	-4.51	-54.17
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=N1	REAL250005011703	0	29	0.0	-46.81	261.48	-4.07	-50.88
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=N1	REAL250005011705	0	32	0.0	-43.81	279.20	-3.18	-46.99
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011706	1	32	0.0	-52.19	300.89	-4.22	-56.41
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011707	1	31	0.0	-49.16	272.26	-4.52	-53.68
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011708	1	34	0.0	-49.34	290.27	-3.88	-53.22
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=N1	REAL250005011709	0	30	0.0	-72.37	273.13	-3.38	-75.75
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=N1	REAL250005011710	0	32	0.0	-44.20	280.38	-3.17	-47.37
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=N1	REAL250005011711	0	30	0.0	-63.92	271.29	-4.62	-68.54
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250005011712	0	29	0.0	-69.24	264.50	-5.02	-74.26
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011713	1	31	0.0	-48.71	277.65	-4.68	-53.39
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=N1	REAL250005011714	1	27	0.0	-45.08	262.08	-4.17	-49.25
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011715	1	32	0.0	-51.14	289.82	-6.39	-57.53
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011716	1	34	0.0	-48.65	299.15	-3.90	-52.55
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)=N1	REAL250005011718	0	35	0.0	-68.71	296.88	-2.72	-71.43
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)=N1	REAL250005011719	0	35	0.0	-57.09	292.95	-3.03	-60.12
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)=N1	REAL250005011720	0	35	0.0	-49.01	292.92	-2.81	-51.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=N1	REAL250005011721	0	32	0.0	-58.72	279.76	-3.71	-62.43
CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC[NH2+]C1	REAL250005011722	0	35	0.0	-52.90	294.35	-2.45	-55.35
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)=N1	REAL250005011723	0	35	0.0	-78.82	299.83	-3.78	-82.60
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)=N1	REAL250005011724	0	35	0.0	-63.00	293.31	-3.95	-66.95
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011725	0	34	0.0	-44.61	287.89	-3.96	-48.57
CN1N=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=N1	REAL250005011727	1	29	0.0	-51.29	261.84	-4.87	-56.16
CN1N=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=N1	REAL250005011728	1	30	0.0	-44.33	270.37	-5.57	-49.90
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=N1	REAL250005011729	0	32	0.0	-47.42	279.65	-3.45	-50.87
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)=N1	REAL250005011730	0	33	0.0	-45.09	288.25	-4.82	-49.91
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=N1	REAL250005011731	1	30	0.0	-43.72	270.36	-5.57	-49.29
CN1N=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=N1	REAL250005011733	0	29	0.0	-64.36	271.94	-5.75	-70.11
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=N1	REAL250005011734	0	34	0.0	-65.00	293.74	-4.47	-69.47
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011735	0	31	0.0	-66.40	277.60	-4.70	-71.10
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)=N1	REAL250005011736	0	35	0.0	-43.08	291.22	-2.77	-45.85
CN1N=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=N1	REAL250005011737	0	31	0.0	-62.30	270.20	-5.05	-67.35
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=N1	REAL250005011739	0	29	0.0	-80.61	280.08	-5.06	-85.67
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=N1	REAL250005011740	0	33	0.0	-46.84	285.85	-3.25	-50.09
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=N1	REAL250005011741	0	29	0.0	-60.89	267.14	-4.17	-65.06
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)=N1	REAL250005011742	0	34	0.0	-61.68	292.19	-5.86	-67.54
CN1N=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=N1	REAL250005011743	0	32	0.0	-45.32	281.04	-3.62	-48.94
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=N1	REAL250005011745	0	33	0.0	-62.75	291.17	-3.07	-65.82
CN1N=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=N1	REAL250005011747	0	34	0.0	-71.27	284.58	-4.22	-75.49
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=N1	REAL250005011748	0	33	0.0	-58.38	293.18	-2.89	-61.27
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=N1	REAL250005011749	0	29	0.0	-57.47	262.89	-4.50	-61.97
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011750	0	29	0.0	-64.56	270.56	-6.02	-70.58
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011751	0	27	0.0	-46.95	265.75	-3.56	-50.51
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)=N1	REAL250005011752	0	30	0.0	-70.31	287.48	-5.94	-76.25
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)=N1	REAL250005011756	0	36	0.0	-62.07	311.02	-4.49	-66.56
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011757	1	37	0.0	-50.90	311.85	-3.28	-54.18
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011758	0	34	0.0	-44.52	299.29	-2.61	-47.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250005011759	0	32	0.0	-47.61	277.76	-3.18	-50.79
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011760	0	31	0.0	-43.70	276.89	-3.56	-47.26
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011761	0	34	0.0	-43.39	298.39	-2.80	-46.19
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011762	0	32	0.0	-42.19	286.89	-2.83	-45.02
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)=N1	REAL250005011763	0	33	0.0	-72.02	291.16	-4.09	-76.11
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011764	0	35	0.0	-48.16	289.35	-2.63	-50.79
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=N1	REAL250005011765	0	32	0.0	-66.55	280.65	-3.40	-69.95
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=N1	REAL250005011766	0	30	0.0	-65.34	271.28	-4.62	-69.96
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=N1	REAL250005011768	0	32	0.0	-48.25	280.10	-4.26	-52.51
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)=N1	REAL250005011769	0	33	0.0	-49.87	285.29	-4.98	-54.85
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=N1	REAL250005011770	1	32	0.0	-49.53	287.59	-3.90	-53.43
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)=N1	REAL250005011771	0	35	0.0	-67.74	303.08	-2.66	-70.40
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011773	1	35	0.0	-48.44	311.96	-3.34	-51.78
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=N1	REAL250005011774	0	30	0.0	-64.37	271.28	-4.62	-68.99
CN1N=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)=N1	REAL250005011775	0	37	0.0	-44.90	303.80	-3.58	-48.48
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)=N1	REAL250005011776	0	35	0.0	-53.56	292.46	-3.00	-56.56
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=N1	REAL250005011777	1	32	0.0	-50.80	284.05	-4.12	-54.92
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011778	0	31	0.0	-59.16	277.27	-3.67	-62.83
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011780	0	31	0.0	-46.62	271.46	-3.70	-50.32
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=N1	REAL250005011781	0	29	0.0	-68.08	263.88	-5.05	-73.13
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)=N1	REAL250005011782	0	35	0.0	-48.82	291.96	-2.65	-51.47
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=N1	REAL250005011783	0	31	0.0	-65.45	271.82	-4.93	-70.38
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])=N1	REAL250005011785	0	32	0.0	-49.30	288.58	-3.04	-52.34
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)=N1	REAL250005011786	0	35	0.0	-70.04	290.47	-2.98	-73.02
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011787	0	35	0.0	-44.28	300.52	-2.65	-46.93
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)=N1	REAL250005011788	0	35	0.0	-57.92	290.24	-2.90	-60.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)=N1	REAL250005011789	0	31	0.0	-71.08	292.48	-4.99	-76.07
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011790	0	34	0.0	-67.98	302.87	-2.77	-70.75
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011793	1	37	0.0	-48.98	316.71	-3.38	-52.36
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])=N1	REAL250005011794	0	35	0.0	-59.34	295.91	-3.91	-63.25
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)=N1	REAL250005011795	0	37	0.0	-44.81	303.79	-3.57	-48.38
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=N1	REAL250005011796	1	27	0.0	-43.41	260.18	-4.19	-47.60
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011797	0	32	0.0	-46.73	281.82	-3.49	-50.22
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011799	1	35	0.0	-53.04	298.75	-3.77	-56.81
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)=N1	REAL250005011800	1	33	0.0	-56.32	284.54	-5.84	-62.16
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011801	0	37	0.0	-46.15	308.40	-3.42	-49.57
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=N1	REAL250005011803	0	30	0.0	-42.04	267.35	-6.81	-48.85
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)=N1	REAL250005011804	1	31	0.0	-61.49	279.13	-5.10	-66.59
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011805	0	32	0.0	-45.08	288.19	-6.24	-51.32
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=N1	REAL250005011806	0	33	0.0	-61.13	287.97	-2.69	-63.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=N1	REAL250005011807	1	29	0.0	-49.94	266.84	-4.57	-54.51
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011808	1	35	0.0	-53.12	294.19	-3.75	-56.87
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011809	0	35	0.0	-57.82	293.94	-3.28	-61.10
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)=N1	REAL250005011810	0	31	0.0	-78.91	292.17	-4.96	-83.87
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)=N1	REAL250005011812	0	33	0.0	-74.73	291.92	-4.96	-79.69
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011813	0	31	0.0	-70.17	276.81	-4.92	-75.09
CN1N=NC(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)=N1	REAL250005011814	0	35	0.0	-61.37	303.54	-2.39	-63.76
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250005011815	0	29	0.0	-50.26	265.80	-3.47	-53.73
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011816	1	34	0.0	-49.61	299.14	-3.90	-53.51
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)=N1	REAL250005011818	1	33	0.0	-51.13	289.20	-7.72	-58.85
CN1N=NC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)=N1	REAL250005011820	0	31	0.0	-45.67	277.59	-5.58	-51.25
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=N1	REAL250005011821	0	32	0.0	-71.85	281.61	-4.42	-76.27
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=N1	REAL250005011822	0	27	0.0	-67.24	255.36	-4.33	-71.57
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=N1	REAL250005011823	0	30	0.0	-65.79	270.54	-3.39	-69.18
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011824	1	29	0.0	-45.79	270.46	-4.93	-50.72
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=N1	REAL250005011827	0	32	0.0	-60.83	279.09	-3.45	-64.28
CN1N=NC(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)=N1	REAL250005011828	0	33	0.0	-70.01	296.69	-3.68	-73.69
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=N1	REAL250005011829	0	29	0.0	-57.32	276.48	-5.12	-62.44
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011830	0	35	0.0	-62.73	299.94	-2.86	-65.59
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011833	0	35	0.0	-48.12	289.36	-2.63	-50.75
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011834	0	35	0.0	-62.82	299.98	-2.86	-65.68
CN1N=NC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=N1	REAL250005011835	0	29	0.0	-75.83	282.66	-4.86	-80.69
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=N1	REAL250005011836	0	32	0.0	-45.30	281.04	-3.62	-48.92
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=N1	REAL250005011837	0	32	0.0	-46.19	285.22	-3.83	-50.02
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)=N1	REAL250005011838	0	32	0.0	-45.74	287.06	-3.16	-48.90
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C[NH2+]1	REAL250005011839	0	35	0.0	-48.26	293.92	-2.77	-51.03
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=N1	REAL250005011840	0	29	0.0	-55.03	274.82	-5.18	-60.21
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)[NH2+]C1	REAL250005011841	0	35	0.0	-49.53	293.01	-2.85	-52.38
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011842	1	34	0.0	-47.86	285.85	-4.26	-52.12
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)=N1	REAL250005011843	0	32	0.0	-49.48	284.29	-3.63	-53.11
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)[NH2+]C1	REAL250005011844	0	35	0.0	-49.12	292.99	-2.85	-51.97
CN1N=NC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=N1	REAL250005011845	0	32	0.0	-68.61	292.89	-6.04	-74.65
CN1N=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=N1	REAL250005011846	0	33	0.0	-46.96	289.10	-2.61	-49.57
CN1N=NC(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)=N1	REAL250005011848	0	33	0.0	-70.36	296.62	-3.65	-74.01
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=N1	REAL250005011849	0	32	0.0	-67.36	288.57	-4.23	-71.59
CN1N=NC(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250005011850	0	35	0.0	-74.48	307.42	-3.46	-77.94
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=N1	REAL250005011851	0	32	0.0	-72.45	285.27	-4.31	-76.76
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=N1	REAL250005011852	0	32	0.0	-53.97	280.46	-4.49	-58.46
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)[NH2+]1	REAL250005011854	0	35	0.0	-41.72	300.21	-2.48	-44.20
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011855	0	34	0.0	-65.25	296.05	-3.89	-69.14
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=N1	REAL250005011856	0	32	0.0	-66.08	286.54	-3.99	-70.07
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011857	0	31	0.0	-55.99	281.56	-3.51	-59.50
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250005011858	0	35	0.0	-71.02	299.83	-3.79	-74.81
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CC[NH2+]C1	REAL250005011860	0	35	0.0	-68.44	298.87	-2.92	-71.36
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)=N1	REAL250005011861	0	35	0.0	-45.12	301.62	-2.91	-48.03
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)=N1	REAL250005011862	0	35	0.0	-44.38	301.62	-2.91	-47.29
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)=N1	REAL250005011863	0	33	0.0	-51.53	288.63	-5.61	-57.14
CN1N=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=N1	REAL250005011864	1	30	0.0	-51.50	272.09	-4.44	-55.94
CN1N=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=N1	REAL250005011865	0	28	0.0	-68.38	266.11	-5.40	-73.78
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011866	0	37	0.0	-60.39	308.81	-3.08	-63.47
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)=N1	REAL250005011867	1	35	0.0	-50.63	300.24	-3.46	-54.09
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)=N1	REAL250005011869	0	35	0.0	-70.29	300.12	-3.92	-74.21
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011870	1	35	0.0	-50.96	311.68	-5.42	-56.38
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)=N1	REAL250005011871	0	35	0.0	-44.40	301.64	-2.94	-47.34
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)=N1	REAL250005011872	0	33	0.0	-69.97	292.43	-6.05	-76.02
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011873	0	32	0.0	-55.71	294.36	-2.95	-58.66
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)=N1	REAL250005011874	0	35	0.0	-68.58	296.87	-2.72	-71.30
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)=N1	REAL250005011875	1	37	0.0	-46.38	305.30	-3.47	-49.85
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)=N1	REAL250005011876	0	35	0.0	-71.04	299.83	-3.79	-74.83
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)=N1	REAL250005011878	0	31	0.0	-85.92	293.08	-5.06	-90.98
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=N1	REAL250005011880	1	28	0.0	-85.27	274.57	-5.83	-91.10
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=N1	REAL250005011881	0	32	0.0	-64.01	282.33	-4.49	-68.50
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=N1	REAL250005011883	0	30	0.0	-69.48	276.78	-4.32	-73.80
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)=N1	REAL250005011885	1	33	0.0	-59.08	295.00	-3.55	-62.63
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011887	0	37	0.0	-46.56	312.39	-3.29	-49.85
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250005011888	0	33	0.0	-49.57	285.57	-4.08	-53.65
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=N1	REAL250005011889	0	29	0.0	-70.87	278.82	-6.94	-77.81
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=N1	REAL250005011889	1	29	0.0	-87.51	278.73	-6.93	-94.44
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)=N1	REAL250005011890	0	35	0.0	-42.26	297.17	-2.43	-44.69
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011892	0	34	0.0	-45.50	287.48	-3.95	-49.45
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011893	0	34	0.0	-45.45	287.89	-3.96	-49.41
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)=N1	REAL250005011894	0	35	0.0	-42.30	297.19	-2.43	-44.73
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=N1	REAL250005011895	0	33	0.0	-48.21	292.73	-3.33	-51.54
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011896	0	37	0.0	-46.54	312.39	-3.29	-49.83
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)=N1	REAL250005011897	0	35	0.0	-68.72	296.88	-2.72	-71.44
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=N1	REAL250005011899	0	33	0.0	-66.64	289.72	-2.91	-69.55
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])=N1	REAL250005011900	0	33	0.0	-49.36	280.17	-6.02	-55.38
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011901	0	31	0.0	-47.02	273.75	-4.57	-51.59
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011902	0	31	0.0	-46.34	273.74	-4.57	-50.91
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=N1	REAL250005011903	0	32	0.0	-55.66	281.24	-4.49	-60.15
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)=N1	REAL250005011904	0	31	0.0	-77.04	282.87	-6.63	-83.67
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011908	1	31	0.0	-49.62	277.65	-4.68	-54.30
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)=N1	REAL250005011909	0	35	0.0	-57.84	295.26	-3.07	-60.91
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011910	0	31	0.0	-69.30	277.73	-4.79	-74.09
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=N1	REAL250005011911	0	32	0.0	-49.89	281.46	-3.99	-53.88
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=N1	REAL250005011912	0	33	0.0	-59.49	287.15	-4.11	-63.60
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=N1	REAL250005011913	0	33	0.0	-69.31	286.46	-3.07	-72.38
CN1N=NC(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)=N1	REAL250005011914	0	33	0.0	-69.34	292.40	-6.08	-75.42
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=N1	REAL250005011915	0	33	0.0	-71.68	285.36	-2.75	-74.43
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=N1	REAL250005011916	0	32	0.0	-68.70	283.70	-4.50	-73.20
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=N1	REAL250005011917	0	33	0.0	-71.64	293.49	-3.58	-75.22
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)=N1	REAL250005011918	1	30	0.0	-72.61	283.10	-3.85	-76.46
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)=N1	REAL250005011919	0	35	0.0	-58.28	296.02	-3.11	-61.39
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)=N1	REAL250005011920	0	35	0.0	-64.40	302.07	-3.93	-68.33
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=N1	REAL250005011921	0	33	0.0	-50.22	286.49	-3.11	-53.33
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=N1	REAL250005011922	0	33	0.0	-58.84	291.07	-3.03	-61.87
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)=N1	REAL250005011923	0	32	0.0	-78.73	290.04	-4.27	-83.00
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)=N1	REAL250005011924	0	32	0.0	-70.86	291.27	-4.24	-75.10
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=N1	REAL250005011925	0	30	0.0	-76.97	275.50	-4.29	-81.26
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=N1	REAL250005011926	0	30	0.0	-62.01	270.73	-3.60	-65.61
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011928	1	33	0.0	-43.85	287.66	-4.62	-48.47
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=N1	REAL250005011929	0	33	0.0	-44.51	282.94	-2.96	-47.47
CC1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C[NH2+]1	REAL250005011930	0	32	0.0	-58.84	281.67	-3.54	-62.38
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005011931	1	45	0.0	-46.95	347.17	-0.13	-47.08
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005011932	1	45	0.0	-48.85	346.21	0.14	-48.71
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011933	0	45	0.0	-45.02	347.61	0.22	-44.80
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005011934	0	43	0.0	-42.93	333.13	0.79	-42.14
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011935	0	45	0.0	-44.28	347.60	0.22	-44.06
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005011936	0	41	0.0	-51.89	323.18	0.32	-51.57
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011937	1	43	0.0	-48.48	342.83	-0.06	-48.54
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005011938	0	43	0.0	-59.94	328.81	0.39	-59.55
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005011939	0	42	0.0	-71.57	325.67	-0.77	-72.34
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005011940	0	40	0.0	-51.60	320.12	-0.90	-52.50
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005011941	0	42	0.0	-64.08	324.02	-0.87	-64.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005011942	0	41	0.0	-83.39	327.81	-0.34	-83.73
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005011943	0	43	0.0	-48.65	334.67	0.10	-48.55
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250005011944	0	43	0.0	-62.93	337.84	0.80	-62.13
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005011945	0	43	0.0	-72.61	338.19	-1.44	-74.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005011946	0	43	0.0	-62.67	338.78	-0.18	-62.85
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005011947	0	43	0.0	-74.36	338.05	-0.18	-74.54
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005011948	0	43	0.0	-40.98	328.67	-0.16	-41.14
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005011949	0	40	0.0	-60.19	316.89	-0.79	-60.98
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005011950	0	41	0.0	-46.77	318.64	0.43	-46.34
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005011951	0	41	0.0	-51.02	319.77	-1.03	-52.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005011952	0	41	0.0	-45.80	317.60	0.58	-45.22
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005011953	0	40	0.0	-44.42	313.36	0.06	-44.36
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005011954	0	43	0.0	-69.14	331.59	0.63	-68.51
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005011955	0	39	0.0	-69.51	312.01	-1.37	-70.88
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005011956	0	43	0.0	-64.73	331.46	0.59	-64.14
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005011957	1	36	0.0	-48.36	289.69	-2.12	-50.48
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005011958	1	42	0.0	-47.06	324.63	-0.43	-47.49
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005011959	1	45	0.0	-48.15	346.20	0.13	-48.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005011960	0	42	0.0	-75.26	333.51	-0.58	-75.84
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250005011962	1	39	0.0	-47.31	308.52	-1.38	-48.69
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005011964	0	36	0.0	-45.69	290.70	-0.84	-46.53
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005011966	1	43	0.0	-54.47	332.41	-0.31	-54.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005011967	0	45	0.0	-77.21	354.99	0.19	-77.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005011969	0	39	0.0	-58.66	312.25	-0.29	-58.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005011970	0	41	0.0	-45.06	322.73	0.67	-44.39
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005011971	1	43	0.0	-51.12	334.48	0.17	-50.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005011972	0	39	0.0	-45.72	307.66	-1.34	-47.06
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011973	1	45	0.0	-50.67	345.19	-0.06	-50.73
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005011974	0	40	0.0	-57.70	312.74	-0.16	-57.86
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005011975	0	40	0.0	-69.32	327.92	-4.30	-73.62
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005011976	0	43	0.0	-44.21	344.04	1.55	-42.66
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005011977	0	43	0.0	-55.27	343.92	1.28	-53.99
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005011978	0	42	0.0	-42.29	329.55	0.51	-41.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005011979	0	45	0.0	-55.43	351.10	1.09	-54.34
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005011980	0	40	0.0	-42.25	322.36	0.72	-41.53
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005011981	1	36	0.0	-48.45	289.69	-2.13	-50.58
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005011982	0	43	0.0	-42.82	331.59	0.91	-41.91
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005011983	0	39	0.0	-44.68	307.57	-0.32	-45.00
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005011984	1	42	0.0	-47.52	323.72	-0.78	-48.30
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005011985	0	40	0.0	-45.76	313.87	0.00	-45.76
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005011986	0	43	0.0	-42.95	331.57	0.90	-42.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005011987	1	36	0.0	-48.48	289.69	-2.13	-50.61
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005011988	1	42	0.0	-47.53	323.33	-0.79	-48.32
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250005011989	1	45	0.0	-47.19	342.65	0.20	-46.99
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005011990	0	41	0.0	-74.46	325.49	0.66	-73.80
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005011991	0	43	0.0	-41.75	333.11	0.93	-40.82
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005011992	0	41	0.0	-67.12	323.66	-0.68	-67.80
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011993	0	39	0.0	-44.23	312.37	0.00	-44.23
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005011994	0	40	0.0	-69.71	316.82	-0.95	-70.66
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011995	1	42	0.0	-47.24	330.02	-0.62	-47.86
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005011996	1	38	0.0	-43.32	314.45	-0.14	-43.46
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250005011997	1	43	0.0	-49.45	342.19	-2.32	-51.77
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005011998	0	39	0.0	-44.62	307.58	-0.32	-44.94
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011999	1	45	0.0	-47.72	351.51	0.16	-47.56
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005012000	0	39	0.0	-64.36	307.91	-1.48	-65.84
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005012001	0	43	0.0	-58.78	332.12	0.34	-58.44
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005012002	0	39	0.0	-45.76	307.65	-1.35	-47.11
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005012003	0	39	0.0	-45.73	307.66	-1.35	-47.08
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005012004	0	45	0.0	-43.42	340.26	0.07	-43.35
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005012005	1	40	0.0	-54.19	314.24	-0.84	-55.03
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005012007	0	43	0.0	-50.25	331.60	0.80	-49.45
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005012009	0	40	0.0	-65.79	324.30	-1.82	-67.61
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005012010	0	45	0.0	-66.15	346.11	-0.40	-66.55
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005012011	0	42	0.0	-68.38	329.98	-0.64	-69.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005012012	0	42	0.0	-43.00	322.86	-0.78	-43.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005012013	0	40	0.0	-59.79	319.51	-0.12	-59.91
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250005012014	1	39	0.0	-47.26	308.51	-1.39	-48.65
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005012015	0	43	0.0	-43.73	333.41	0.40	-43.33
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005012017	0	45	0.0	-72.19	336.95	-0.24	-72.43
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005012018	0	40	0.0	-57.99	315.26	-0.44	-58.43
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005012019	0	40	0.0	-66.50	322.94	-2.07	-68.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012020	0	38	0.0	-46.22	318.12	0.49	-45.73
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005012021	0	45	0.0	-43.64	351.66	1.44	-42.20
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250005012022	0	43	0.0	-51.28	330.12	0.89	-50.39
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012023	0	42	0.0	-43.02	329.25	0.52	-42.50
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012024	0	45	0.0	-42.64	350.76	1.27	-41.37
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005012025	0	43	0.0	-41.05	339.24	1.23	-39.82
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005012026	0	43	0.0	-67.95	333.02	0.63	-67.32
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005012027	0	41	0.0	-67.09	323.64	-0.68	-67.77
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005012028	0	43	0.0	-45.72	331.25	-0.29	-46.01
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005012029	1	43	0.0	-46.96	339.96	0.17	-46.79
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005012030	0	41	0.0	-67.88	323.66	-0.67	-68.55
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005012031	1	43	0.0	-48.55	336.41	-0.04	-48.59
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005012032	0	42	0.0	-59.47	329.65	0.40	-59.07
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250005012033	0	42	0.0	-43.55	324.81	0.43	-43.12
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005012034	0	40	0.0	-67.65	316.25	-1.00	-68.65
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005012035	0	42	0.0	-65.50	324.19	-0.86	-66.36
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250005012036	0	45	0.0	-70.04	355.25	1.30	-68.74
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005012037	1	38	0.0	-42.30	314.67	-0.09	-42.39
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005012038	0	43	0.0	-46.84	328.51	0.68	-46.16
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005012040	0	41	0.0	-41.01	319.76	-2.77	-43.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250005012041	0	43	0.0	-43.10	340.56	-2.21	-45.31
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005012042	1	40	0.0	-47.13	319.22	-0.50	-47.63
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005012043	0	42	0.0	-71.13	329.16	-0.87	-72.00
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005012044	0	39	0.0	-44.62	307.58	-0.32	-44.94
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005012045	0	40	0.0	-52.54	318.30	0.62	-51.92
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012046	1	45	0.0	-47.73	351.51	0.16	-47.57
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005012048	0	43	0.0	-70.42	333.25	-0.37	-70.79
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005012049	0	38	0.0	-69.70	307.70	-0.24	-69.94
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005012050	0	41	0.0	-69.19	322.91	0.66	-68.53
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012051	1	40	0.0	-44.97	322.83	-0.87	-45.84
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005012054	0	43	0.0	-63.99	331.46	0.61	-63.38
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005012055	0	40	0.0	-78.23	335.04	-0.80	-79.03
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005012056	0	43	0.0	-43.04	333.41	0.41	-42.63
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005012057	0	43	0.0	-43.81	333.91	0.39	-43.42
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005012058	1	45	0.0	-51.58	338.19	-0.20	-51.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005012059	0	43	0.0	-71.13	345.26	-1.98	-73.11
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005012060	0	43	0.0	-70.55	340.94	-0.16	-70.71
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005012061	0	43	0.0	-72.65	337.61	-0.26	-72.91
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005012062	0	43	0.0	-55.19	332.83	-0.44	-55.63
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250005012063	0	45	0.0	-66.89	348.43	0.18	-66.71
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005012064	0	43	0.0	-67.27	338.90	0.07	-67.20
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012065	0	42	0.0	-56.30	333.93	0.55	-55.75
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005012067	1	41	0.0	-53.43	324.47	-0.38	-53.81
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005012068	0	39	0.0	-70.43	318.48	-1.33	-71.76
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012069	0	43	0.0	-55.69	346.73	1.11	-54.58
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005012071	0	43	0.0	-60.65	332.60	-0.45	-61.10
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005012072	0	41	0.0	-70.81	329.12	-0.24	-71.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005012076	0	45	0.0	-42.61	339.86	0.07	-42.54
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005012077	0	45	0.0	-43.95	342.76	-0.03	-43.98
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250005012079	0	42	0.0	-44.86	326.10	-0.54	-45.40
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250005012080	0	42	0.0	-44.12	326.10	-0.55	-44.67
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005012081	0	43	0.0	-54.26	333.77	-0.41	-54.67
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012084	1	42	0.0	-47.71	330.01	-0.62	-48.33
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005012085	0	42	0.0	-72.62	334.35	-0.80	-73.42
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005012086	0	43	0.0	-49.98	333.83	0.07	-49.91
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005012087	0	37	0.0	-66.46	300.85	-1.42	-67.88
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005012088	0	43	0.0	-70.54	335.43	-0.46	-71.00
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005012089	0	41	0.0	-80.13	327.86	-0.22	-80.35
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005012090	0	41	0.0	-61.33	323.09	0.47	-60.86
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005012091	0	43	0.0	-60.93	334.05	0.54	-60.39
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012092	0	39	0.0	-65.11	318.47	0.66	-64.45
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012093	1	36	0.0	-44.54	296.15	-0.09	-44.63
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012094	1	39	0.0	-43.29	314.99	0.65	-42.64
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012096	0	36	0.0	-41.82	297.16	1.18	-40.64
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012098	0	39	0.0	-54.30	318.71	1.74	-52.56
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012099	0	39	0.0	-42.02	314.13	0.69	-41.33
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012100	1	36	0.0	-44.72	296.53	-0.16	-44.88
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012101	0	39	0.0	-40.77	314.06	1.71	-39.06
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012102	1	36	0.0	-44.80	296.53	-0.16	-44.96
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012103	0	39	0.0	-40.25	318.84	2.04	-38.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012104	0	39	0.0	-40.75	314.04	1.72	-39.03
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012105	0	39	0.0	-60.07	314.36	0.55	-59.52
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012106	0	39	0.0	-42.01	314.13	0.69	-41.32
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012107	0	39	0.0	-42.00	314.13	0.69	-41.31
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012108	1	39	0.0	-43.21	315.00	0.65	-42.56
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012109	0	39	0.0	-40.72	314.07	1.71	-39.01
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012110	0	37	0.0	-61.79	307.33	0.62	-61.17
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012111	0	35	0.0	-65.60	311.89	-0.07	-65.67
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012112	1	32	0.0	-45.85	289.96	-0.89	-46.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012113	1	35	0.0	-44.30	308.41	-0.08	-44.38
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012115	0	32	0.0	-42.93	290.58	0.46	-42.47
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012117	0	35	0.0	-55.06	312.14	1.01	-54.05
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012118	0	35	0.0	-42.60	307.55	-0.04	-42.64
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012119	1	32	0.0	-45.81	289.96	-0.89	-46.70
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012120	0	35	0.0	-41.83	307.46	0.99	-40.84
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012121	1	32	0.0	-45.86	289.96	-0.89	-46.75
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012122	0	35	0.0	-41.43	312.26	1.31	-40.12
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012123	0	35	0.0	-41.81	307.47	0.98	-40.83
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012124	0	35	0.0	-60.79	307.79	-0.18	-60.97
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012125	0	35	0.0	-42.58	307.55	-0.04	-42.62
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012126	0	35	0.0	-42.67	307.55	-0.04	-42.71
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012127	1	35	0.0	-44.29	308.41	-0.08	-44.37
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012128	0	35	0.0	-41.81	307.47	0.98	-40.83
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012132	0	33	0.0	-62.63	300.74	-0.11	-62.74
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)CC1	REAL250005012133	0	38	0.0	-52.53	319.58	-1.19	-53.72
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012134	0	38	0.0	-60.99	316.46	-1.03	-62.02
O=C([N-]S(=O)(=O)C1=C2CCCCN2N=C1)C1CCC[NH2+]1	REAL250005012135	0	38	0.0	-46.06	312.24	-0.26	-46.32
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012136	0	37	0.0	-69.84	311.59	-1.68	-71.52
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012137	1	34	0.0	-50.01	289.65	-2.50	-52.51
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012138	1	37	0.0	-49.35	308.08	-1.68	-51.03
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012140	0	34	0.0	-47.41	290.28	-1.14	-48.55
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012142	0	37	0.0	-59.66	311.83	-0.59	-60.25
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012143	0	37	0.0	-46.73	307.24	-1.61	-48.34
O=C([N-]S(=O)(=O)C1=C2CCCCN2N=C1)C1CC[NH2+]C1	REAL250005012144	0	38	0.0	-61.53	312.82	-0.40	-61.93
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012145	0	38	0.0	-43.94	321.94	0.42	-43.52
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012146	1	34	0.0	-50.06	289.23	-2.43	-52.49
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012147	0	37	0.0	-46.30	307.12	-0.63	-46.93
O=C([N-]S(=O)(=O)C1=C2CCCCN2N=C1)[C@@H]1CCC[NH2+]1	REAL250005012148	0	38	0.0	-47.28	313.43	-0.32	-47.60
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012149	1	34	0.0	-50.79	289.66	-2.50	-53.29
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012150	0	37	0.0	-45.96	311.96	-0.29	-46.25
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)C1	REAL250005012151	0	38	0.0	-70.67	316.38	-1.26	-71.93
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012152	0	37	0.0	-46.26	307.16	-0.64	-46.90
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012153	0	37	0.0	-65.64	307.48	-1.78	-67.42
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012154	0	37	0.0	-48.04	307.21	-1.61	-49.65
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012155	0	37	0.0	-46.78	307.22	-1.61	-48.39
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)CCC1	REAL250005012156	1	38	0.0	-54.87	313.79	-1.14	-56.01
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012157	1	37	0.0	-48.28	308.07	-1.69	-49.97
CC1(C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)C[NH2+]C1	REAL250005012158	0	38	0.0	-57.89	314.81	-0.74	-58.63
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012159	0	36	0.0	-47.96	317.71	0.21	-47.75
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)C1	REAL250005012160	0	38	0.0	-67.72	315.81	-1.29	-69.01
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1)C1CC1	REAL250005012161	1	38	0.0	-52.81	315.98	-0.95	-53.76
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012162	0	37	0.0	-46.15	307.13	-0.63	-46.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)CC1	REAL250005012163	0	38	0.0	-52.96	315.85	0.22	-52.74
O=C([N-]S(=O)(=O)C1=C2CCCCN2N=C1)C1=CC[NH2+]C1	REAL250005012164	0	36	0.0	-69.35	307.29	-0.57	-69.92
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012165	1	38	0.0	-48.20	321.34	-1.15	-49.35
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012169	0	35	0.0	-67.32	300.42	-1.72	-69.04
C=C(C)COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005012170	1	38	0.0	-49.37	327.57	-0.21	-49.58
C=C(C)COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C)=C1	REAL250005012171	0	38	0.0	-46.09	328.19	1.15	-44.94
C=C(C)COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005012172	1	38	0.0	-48.88	327.23	-0.22	-49.10
C=C(C)COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005012173	1	38	0.0	-49.32	327.57	-0.21	-49.53
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005012174	0	37	0.0	-45.34	312.91	-1.60	-46.94
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005012175	0	35	0.0	-51.14	302.98	-2.14	-53.28
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012176	1	37	0.0	-49.99	322.64	-2.51	-52.50
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005012177	0	37	0.0	-60.86	308.53	-1.98	-62.84
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005012178	0	36	0.0	-73.08	305.49	-3.18	-76.26
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005012179	0	34	0.0	-53.56	299.91	-3.32	-56.88
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005012180	0	36	0.0	-65.67	303.84	-3.30	-68.97
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005012181	0	35	0.0	-83.32	307.61	-2.79	-86.11
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005012182	0	37	0.0	-50.23	314.56	-2.31	-52.54
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2OC)C1	REAL250005012183	0	37	0.0	-65.46	318.09	-1.58	-67.04
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005012184	0	37	0.0	-65.90	318.99	-2.54	-68.44
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005012185	0	37	0.0	-75.81	317.83	-2.61	-78.42
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005012186	0	37	0.0	-43.92	308.42	-2.57	-46.49
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005012187	0	34	0.0	-62.65	296.68	-3.18	-65.83
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005012188	0	35	0.0	-48.83	298.47	-1.94	-50.77
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005012189	0	35	0.0	-45.80	295.34	-1.85	-47.65
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005012190	0	34	0.0	-46.09	292.46	-2.39	-48.48
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005012191	0	37	0.0	-70.39	311.37	-1.81	-72.20
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005012192	0	33	0.0	-71.00	291.82	-3.83	-74.83
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005012193	0	37	0.0	-64.33	311.26	-1.82	-66.15
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005012194	1	30	0.0	-50.47	269.88	-4.65	-55.12
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005012195	1	36	0.0	-49.06	304.45	-2.91	-51.97
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005012196	0	36	0.0	-76.51	313.31	-3.04	-79.55
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012197	1	33	0.0	-48.82	288.33	-3.83	-52.65
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012199	0	30	0.0	-47.39	270.50	-3.29	-50.68
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005012200	1	37	0.0	-53.37	312.17	-2.73	-56.10
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012202	0	33	0.0	-60.15	292.06	-2.74	-62.89
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005012203	0	35	0.0	-43.40	302.09	-1.67	-45.07
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005012204	1	37	0.0	-50.13	314.30	-2.27	-52.40
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005012205	0	33	0.0	-48.07	287.47	-3.77	-51.84
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005012206	0	34	0.0	-62.51	293.49	-2.61	-65.12
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005012207	0	37	0.0	-45.73	323.86	-0.89	-46.62
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005012208	0	37	0.0	-56.68	323.73	-1.18	-57.86
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005012209	0	36	0.0	-43.86	309.35	-1.94	-45.80
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005012210	0	34	0.0	-43.85	302.15	-1.71	-45.56
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005012211	1	30	0.0	-50.67	269.85	-4.63	-55.30
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005012212	0	37	0.0	-44.74	311.34	-1.55	-46.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012213	0	33	0.0	-46.40	287.36	-2.76	-49.16
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005012214	1	36	0.0	-49.75	303.51	-3.21	-52.96
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005012215	0	34	0.0	-47.01	293.64	-2.45	-49.46
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005012216	0	37	0.0	-44.68	311.36	-1.56	-46.24
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005012217	1	30	0.0	-50.45	269.88	-4.65	-55.10
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005012218	1	36	0.0	-49.58	303.13	-3.24	-52.82
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005012219	0	35	0.0	-74.85	305.11	-1.77	-76.62
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005012220	0	37	0.0	-44.82	312.65	-1.54	-46.36
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012221	0	33	0.0	-45.87	292.19	-2.44	-48.31
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005012222	0	34	0.0	-70.74	296.61	-3.39	-74.13
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012223	1	36	0.0	-49.41	309.83	-3.07	-52.48
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012224	0	33	0.0	-46.35	287.39	-2.78	-49.13
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005012225	0	33	0.0	-66.10	287.71	-3.94	-70.04
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005012226	0	37	0.0	-57.94	311.55	-2.09	-60.03
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005012227	0	33	0.0	-47.58	287.44	-3.74	-51.32
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005012228	0	33	0.0	-48.06	287.44	-3.74	-51.80
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005012229	1	34	0.0	-52.55	293.99	-3.24	-55.79
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005012230	0	37	0.0	-48.32	311.82	-1.82	-50.14
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005012231	0	34	0.0	-67.18	304.12	-4.15	-71.33
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005012232	0	36	0.0	-69.07	309.79	-3.10	-72.17
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005012233	0	36	0.0	-64.13	302.38	-3.45	-67.58
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012234	1	33	0.0	-49.03	288.31	-3.82	-52.85
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005012235	0	37	0.0	-46.02	313.20	-2.00	-48.02
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005012237	0	34	0.0	-59.17	295.05	-2.87	-62.04
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005012238	0	34	0.0	-66.01	302.72	-4.39	-70.40
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012239	0	32	0.0	-47.67	297.94	-1.94	-49.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2OC)CCC1	REAL250005012240	0	37	0.0	-50.27	309.96	-1.58	-51.85
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012241	0	36	0.0	-44.52	309.07	-1.95	-46.47
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005012242	0	37	0.0	-42.62	320.80	-1.21	-43.83
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005012243	0	37	0.0	-69.42	312.80	-1.77	-71.19
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005012244	0	37	0.0	-49.12	312.26	-2.64	-51.76
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005012245	1	37	0.0	-48.11	321.42	-2.33	-50.44
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005012246	1	37	0.0	-49.89	316.21	-2.50	-52.39
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012247	0	36	0.0	-61.02	309.45	-2.06	-63.08
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012248	0	36	0.0	-45.91	306.24	-2.06	-47.97
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005012249	0	34	0.0	-69.83	296.01	-3.42	-73.25
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005012250	0	36	0.0	-67.28	304.00	-3.32	-70.60
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005012251	0	37	0.0	-48.09	308.27	-1.74	-49.83
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005012252	1	34	0.0	-52.00	295.86	-3.10	-55.10
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005012253	0	36	0.0	-72.79	308.99	-3.32	-76.11
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012254	0	33	0.0	-46.35	287.39	-2.78	-49.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2OC)CC1	REAL250005012255	0	34	0.0	-51.28	298.10	-1.84	-53.12
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005012257	0	37	0.0	-72.15	313.00	-2.81	-74.96
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005012258	0	32	0.0	-69.32	287.52	-2.71	-72.03
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005012259	0	35	0.0	-68.22	302.72	-1.79	-70.01
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012260	1	34	0.0	-46.50	302.65	-3.31	-49.81
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005012263	0	37	0.0	-64.32	311.25	-1.82	-66.14
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005012264	0	37	0.0	-46.24	317.37	-2.20	-48.44
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005012265	0	37	0.0	-45.78	317.37	-2.20	-47.98
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005012266	0	37	0.0	-70.79	320.75	-2.63	-73.42
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005012267	0	37	0.0	-78.99	317.85	-2.66	-81.65
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005012268	0	37	0.0	-58.39	312.05	-2.81	-61.20
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005012269	0	37	0.0	-68.02	318.70	-2.36	-70.38
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012270	0	36	0.0	-57.75	313.74	-1.89	-59.64
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005012271	1	35	0.0	-51.63	304.13	-2.81	-54.44
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005012272	0	33	0.0	-70.98	298.29	-3.79	-74.77
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012273	0	37	0.0	-57.35	326.54	-1.33	-58.68
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005012275	0	37	0.0	-61.22	311.50	-2.62	-63.84
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005012276	0	35	0.0	-72.44	308.94	-2.71	-75.15
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012281	0	36	0.0	-46.60	305.90	-2.94	-49.54
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012282	0	36	0.0	-47.06	305.89	-2.94	-50.00
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005012283	0	37	0.0	-59.07	312.85	-2.84	-61.91
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012285	1	36	0.0	-49.45	309.78	-3.05	-52.50
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005012286	0	37	0.0	-49.94	313.62	-2.37	-52.31
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005012287	0	31	0.0	-67.75	280.65	-3.86	-71.61
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005012288	0	37	0.0	-71.14	315.85	-2.86	-74.00
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005012289	0	35	0.0	-80.67	307.66	-2.67	-83.34
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005012290	0	35	0.0	-63.32	302.89	-1.97	-65.29
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005012291	0	37	0.0	-61.47	313.84	-1.92	-63.39
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012292	1	32	0.0	-44.40	287.59	-2.63	-47.03
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012293	1	32	0.0	-44.61	287.59	-2.63	-47.24
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012294	0	32	0.0	-42.62	288.02	-2.25	-44.87
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012295	0	30	0.0	-40.81	273.56	-1.67	-42.48
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012296	0	32	0.0	-42.37	288.02	-2.25	-44.62
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012297	0	33	0.0	-38.16	289.95	-0.87	-39.03
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)[C@H]2C[C@H]21	REAL250005012298	0	31	0.0	-71.02	284.48	-2.15	-73.17
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCC1	REAL250005012299	0	33	0.0	-45.79	286.92	-1.02	-46.81
O=C([N-]S(=O)(=O)C1=CN=CS1)C12CCC1CC[NH2+]2	REAL250005012300	0	31	0.0	-46.22	277.95	-1.42	-47.64
O=C([N-]S(=O)(=O)C1=CN=CS1)C12CC(C1)C[NH2+]2	REAL250005012302	0	28	0.0	-46.92	263.60	-2.21	-49.13
O=C([N-]S(=O)(=O)C1=CN=CS1)C12CCC(C[NH2+]1)C2	REAL250005012303	0	31	0.0	-44.68	278.27	-1.56	-46.24
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012304	1	30	0.0	-45.67	283.24	-2.56	-48.23
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012305	0	35	0.0	-42.70	309.52	-1.47	-44.17
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012306	0	35	0.0	-42.46	309.52	-1.47	-43.93
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012307	0	33	0.0	-58.50	296.11	-0.91	-59.41
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012308	0	30	0.0	-56.05	269.16	-2.06	-58.11
O=C([N-]S(=O)(=O)C1=CN=CS1)C1=CCC[NH2+]CC1	REAL250005012309	0	31	0.0	-70.76	278.20	-1.05	-71.81
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012310	0	29	0.0	-66.91	266.09	-3.23	-70.14
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012311	0	35	0.0	-49.92	296.27	-2.50	-52.42
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012312	0	33	0.0	-58.28	289.08	-1.71	-59.99
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012313	0	27	0.0	-49.06	260.56	-3.40	-52.46
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012314	0	29	0.0	-41.86	261.10	-3.19	-45.05
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012315	0	28	0.0	-76.80	268.23	-2.86	-79.66
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012316	0	30	0.0	-45.55	275.20	-2.38	-47.93
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C(C)[NH3+]	REAL250005012317	0	35	0.0	-61.27	292.96	-1.61	-62.88
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012318	1	30	0.0	-51.58	291.28	-2.61	-54.19
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012319	0	33	0.0	-67.19	288.91	-2.21	-69.40
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC[NH2+]1	REAL250005012320	0	33	0.0	-43.93	287.89	-0.74	-44.67
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012321	0	30	0.0	-59.34	278.73	-1.66	-61.00
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=CO1	REAL250005012322	0	27	0.0	-75.28	273.17	-3.51	-78.79
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012324	0	30	0.0	-57.14	277.21	-3.80	-60.94
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012325	0	30	0.0	-60.81	279.11	-2.58	-63.39
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CN=CS3)(C1)C2	REAL250005012326	0	31	0.0	-80.96	289.33	-2.13	-83.09
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012327	0	32	0.0	-79.18	300.77	-0.50	-79.68
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012328	0	33	0.0	-56.07	289.94	-1.25	-57.32
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012329	0	30	0.0	-69.86	278.46	-2.68	-72.54
O=C([N-]S(=O)(=O)C1=CN=CS1)C(F)C1CC[NH2+]C1	REAL250005012330	0	30	0.0	-62.00	277.74	-1.88	-63.88
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012331	0	31	0.0	-53.89	286.36	-4.47	-58.36
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012333	0	30	0.0	-38.91	269.07	-2.65	-41.56
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012334	0	33	0.0	-67.27	292.61	-2.24	-69.51
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012335	0	33	0.0	-46.87	281.74	-2.17	-49.04
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012336	0	33	0.0	-57.52	286.08	-2.42	-59.94
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012337	0	33	0.0	-67.91	293.32	-2.12	-70.03
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[NH2+]1	REAL250005012338	0	33	0.0	-61.82	292.99	-1.17	-62.99
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012339	0	27	0.0	-57.12	257.31	-3.24	-60.36
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CC2C=CC1[NH2+]C2	REAL250005012340	0	32	0.0	-58.50	283.46	-1.11	-59.61
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012341	0	31	0.0	-60.30	279.88	-3.16	-63.46
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005012342	0	28	0.0	-43.27	262.57	-1.69	-44.96
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012343	0	28	0.0	-44.60	260.29	-3.44	-48.04
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012345	0	33	0.0	-52.84	306.01	-0.39	-53.23
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)N=CO1	REAL250005012346	1	26	0.0	-56.85	263.79	-7.02	-63.87
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1(F)F	REAL250005012347	0	27	0.0	-59.09	268.77	-3.12	-62.21
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005012348	0	28	0.0	-40.71	255.96	-1.92	-42.63
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012349	0	33	0.0	-53.57	293.54	-1.30	-54.87
O=C([N-]S(=O)(=O)C1=CN=CS1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005012350	0	31	0.0	-36.66	269.52	-0.64	-37.30
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005012351	0	31	0.0	-57.95	272.06	-1.74	-59.69
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@]12C[C@H]1CCC[NH2+]2	REAL250005012352	0	31	0.0	-45.01	278.88	-1.09	-46.10
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CCC[NH2+]1	REAL250005012353	0	27	0.0	-41.64	253.08	-2.46	-44.10
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CC[NH2+]CC1	REAL250005012354	0	30	0.0	-64.55	272.01	-1.87	-66.42
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=C1	REAL250005012357	0	30	0.0	-84.44	289.93	-1.58	-86.02
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CCC[NH2+]C1	REAL250005012358	0	30	0.0	-59.24	271.88	-1.89	-61.13
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012359	1	29	0.0	-45.31	263.74	-3.29	-48.60
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012360	1	32	0.0	-46.50	286.62	-2.37	-48.87
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012361	0	29	0.0	-69.92	273.91	-3.09	-73.01
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012364	0	35	0.0	-44.19	301.56	-0.87	-45.06
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012366	0	35	0.0	-74.02	316.91	-1.53	-75.55
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCC1	REAL250005012368	1	30	0.0	-49.78	272.81	-2.81	-52.59
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012369	0	30	0.0	-75.62	289.93	-1.59	-77.21
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012370	0	32	0.0	-71.85	295.41	-2.31	-74.16
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012375	0	33	0.0	-62.82	289.69	-1.15	-63.97
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005012376	0	28	0.0	-42.05	263.04	-1.75	-43.80
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012377	1	30	0.0	-45.99	274.92	-2.33	-48.32
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012378	1	32	0.0	-45.93	285.87	-2.53	-48.46
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CC[NH2+]C1	REAL250005012379	0	27	0.0	-57.06	254.13	-2.68	-59.74
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012380	0	27	0.0	-64.99	268.33	-6.81	-71.80
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012381	0	32	0.0	-62.35	285.42	-4.00	-66.35
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012382	0	30	0.0	-41.60	284.47	-0.94	-42.54
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012383	0	33	0.0	-59.02	286.11	-2.39	-61.41
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012384	0	30	0.0	-51.56	284.34	-1.23	-52.79
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012386	0	29	0.0	-39.53	269.95	-1.98	-41.51
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012387	0	32	0.0	-51.64	291.50	-1.42	-53.06
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012388	0	27	0.0	-39.44	262.78	-1.78	-41.22
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1CCCC[NH2+]1	REAL250005012389	0	30	0.0	-40.15	271.99	-1.62	-41.77
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012390	1	30	0.0	-48.04	293.67	-2.66	-50.70
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012391	1	29	0.0	-44.77	265.04	-2.95	-47.72
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1CCC[NH2+]1	REAL250005012392	0	27	0.0	-42.62	254.26	-2.51	-45.13
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1CCCC[NH2+]1	REAL250005012394	0	30	0.0	-40.22	272.01	-1.62	-41.84
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012395	1	30	0.0	-48.39	293.67	-2.66	-51.05
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012396	1	29	0.0	-45.33	263.74	-3.29	-48.62
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012397	1	32	0.0	-45.26	283.05	-2.32	-47.58
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005012398	0	28	0.0	-68.80	265.91	-1.83	-70.63
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012399	0	30	0.0	-39.81	273.53	-1.57	-41.38
O=C([N-]S(=O)(=O)C1=CN=CS1)C1C[NH2+]CCO1	REAL250005012400	0	28	0.0	-61.63	264.07	-3.08	-64.71
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012401	0	27	0.0	-64.89	257.29	-3.46	-68.35
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012402	1	29	0.0	-44.83	270.42	-3.13	-47.96
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CSC[NH2+]1	REAL250005012403	1	25	0.0	-42.61	253.61	-2.64	-45.25
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012404	1	30	0.0	-47.50	282.60	-4.83	-52.33
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012405	1	32	0.0	-44.94	291.92	-2.34	-47.28
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012407	0	33	0.0	-65.01	289.67	-1.16	-66.17
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[NH2+]CC1	REAL250005012408	0	33	0.0	-54.09	285.74	-1.47	-55.56
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC[NH2+]C1	REAL250005012409	0	33	0.0	-44.63	285.71	-1.25	-45.88
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[NH2+]C1	REAL250005012410	0	30	0.0	-52.43	272.18	-2.15	-54.58
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[NH2+]C1	REAL250005012411	0	33	0.0	-49.21	287.14	-0.89	-50.10
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012412	0	33	0.0	-75.29	292.63	-2.23	-77.52
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012413	0	33	0.0	-58.90	286.08	-2.39	-61.29
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012414	0	32	0.0	-42.05	283.17	-2.50	-44.55
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250005012416	1	27	0.0	-48.50	254.63	-3.31	-51.81
O=C([N-]S(=O)(=O)C1=CN=CS1)C1COCC[NH2+]1	REAL250005012417	1	28	0.0	-40.12	263.15	-4.01	-44.13
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC[NH2+]1	REAL250005012418	0	30	0.0	-43.85	272.44	-1.89	-45.74
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012419	0	31	0.0	-40.47	281.04	-3.27	-43.74
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1COCC[NH2+]1	REAL250005012420	1	28	0.0	-40.14	263.15	-4.01	-44.15
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012422	0	27	0.0	-61.02	264.72	-4.20	-65.22
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012423	0	32	0.0	-61.90	286.78	-2.71	-64.61
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012424	0	29	0.0	-63.30	270.38	-3.15	-66.45
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CCCCC[NH2+]1	REAL250005012425	0	33	0.0	-39.14	283.66	-1.11	-40.25
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012426	0	29	0.0	-40.85	263.34	-3.18	-44.03
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)O1	REAL250005012428	0	27	0.0	-77.41	272.87	-3.50	-80.91
O=C([N-]S(=O)(=O)C1=CN=CS1)C12CCC(CC1)[NH2+]2	REAL250005012429	0	31	0.0	-43.91	278.54	-1.71	-45.62
O=C([N-]S(=O)(=O)C1=CN=CS1)C1(F)CC[NH2+]C1	REAL250005012430	0	27	0.0	-54.80	259.28	-2.63	-57.43
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012431	0	32	0.0	-59.79	284.94	-4.31	-64.10
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012432	0	30	0.0	-41.16	273.82	-2.06	-43.22
O=C([N-]S(=O)(=O)C1=CN=CS1)C1C[NH2+]CC12CC2	REAL250005012434	0	31	0.0	-59.23	283.96	-1.51	-60.74
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012436	0	32	0.0	-67.87	277.36	-2.66	-70.53
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CC12CC[NH2+]C2	REAL250005012437	0	31	0.0	-57.84	285.96	-1.33	-59.17
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C[NH2+]C1	REAL250005012438	0	27	0.0	-53.87	255.68	-2.94	-56.81
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012439	0	27	0.0	-60.99	263.23	-4.47	-65.46
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012440	0	25	0.0	-43.35	258.53	-2.00	-45.35
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=N1	REAL250005012441	0	28	0.0	-67.17	280.27	-4.39	-71.56
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012445	0	34	0.0	-54.00	305.75	-2.90	-56.90
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012446	1	35	0.0	-44.36	305.81	-1.97	-46.33
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012447	0	32	0.0	-40.96	292.07	-1.06	-42.02
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250005012448	0	30	0.0	-46.66	272.17	-1.65	-48.31
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012449	0	29	0.0	-40.06	269.67	-1.99	-42.05
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012450	0	32	0.0	-39.89	291.16	-1.23	-41.12
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012451	0	30	0.0	-38.24	281.41	-1.29	-39.53
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012452	0	31	0.0	-68.20	283.94	-2.54	-70.74
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012453	0	33	0.0	-56.51	288.36	-1.28	-57.79
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012454	0	30	0.0	-63.39	273.43	-1.85	-65.24
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1C[NH2+]CCO1	REAL250005012455	0	28	0.0	-61.67	264.07	-3.07	-64.74
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250005012457	0	30	0.0	-44.91	272.89	-2.70	-47.61
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C[NH2+]CCO1	REAL250005012458	0	31	0.0	-46.30	278.07	-3.42	-49.72
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012459	1	30	0.0	-43.68	282.04	-2.39	-46.07
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012460	0	33	0.0	-64.47	295.87	-1.11	-65.58
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012462	1	33	0.0	-45.60	304.73	-1.78	-47.38
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1C[NH2+]CCO1	REAL250005012463	0	28	0.0	-62.19	264.08	-3.07	-65.26
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012464	0	35	0.0	-40.95	296.58	-2.01	-42.96
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCC1	REAL250005012465	0	33	0.0	-51.77	286.79	-1.44	-53.21
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CCC1	REAL250005012466	1	30	0.0	-45.73	276.84	-2.56	-48.29
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012467	0	29	0.0	-55.61	270.05	-2.11	-57.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012469	0	29	0.0	-43.03	264.24	-2.14	-45.17
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012470	0	27	0.0	-63.68	256.66	-3.49	-67.17
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCC[NH2+]1	REAL250005012471	0	33	0.0	-46.43	284.76	-1.09	-47.52
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012472	0	29	0.0	-61.92	264.60	-3.37	-65.29
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012474	0	30	0.0	-44.19	281.39	-1.48	-45.67
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CCC[NH2+]CC1	REAL250005012475	0	33	0.0	-67.58	283.25	-1.42	-69.00
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012476	0	33	0.0	-40.96	293.31	-1.09	-42.05
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CCCC[NH2+]C1	REAL250005012477	0	33	0.0	-54.52	283.01	-1.34	-55.86
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=CC=N1	REAL250005012478	0	29	0.0	-66.99	285.27	-3.43	-70.42
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012479	0	32	0.0	-65.00	295.65	-1.21	-66.21
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012482	1	35	0.0	-45.09	309.49	-1.83	-46.92
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012483	0	33	0.0	-62.81	293.38	-2.16	-64.97
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012484	0	35	0.0	-40.70	296.58	-2.01	-42.71
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1CSC[NH2+]1	REAL250005012485	1	25	0.0	-41.06	254.87	-2.62	-43.68
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012486	0	30	0.0	-43.64	268.89	-1.81	-45.45
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012488	1	33	0.0	-49.74	292.69	-2.14	-51.88
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CCOC1	REAL250005012489	1	31	0.0	-51.72	276.93	-4.28	-56.00
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012490	0	35	0.0	-42.06	301.19	-1.87	-43.93
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012492	0	28	0.0	-39.43	260.14	-5.25	-44.68
O=C([N-]S(=O)(=O)C1=CN=CS1)C1C2[NH2+]CCOC21	REAL250005012493	1	29	0.0	-57.04	271.91	-3.55	-60.59
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012494	0	30	0.0	-41.02	280.97	-4.69	-45.71
O=C([N-]S(=O)(=O)C1=CN=CS1)C1C2CCC[NH2+]C21	REAL250005012495	0	31	0.0	-57.18	280.76	-1.14	-58.32
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012496	1	27	0.0	-47.63	256.49	-3.17	-50.80
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012497	1	33	0.0	-50.54	286.99	-2.19	-52.73
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012498	0	33	0.0	-57.77	288.37	-1.70	-59.47
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012499	0	29	0.0	-74.71	284.95	-3.40	-78.11
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012501	0	31	0.0	-60.45	277.43	-3.67	-64.12
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012502	0	29	0.0	-66.71	269.59	-3.37	-70.08
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012503	0	33	0.0	-57.91	296.32	-0.83	-58.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012504	0	27	0.0	-47.17	258.72	-1.91	-49.08
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012505	1	32	0.0	-45.00	291.93	-2.34	-47.34
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[C@H](O)C1	REAL250005012507	1	31	0.0	-48.30	281.98	-6.17	-54.47
O=C([N-]S(=O)(=O)C1=CN=CS1)C12COC(C[NH2+]1)C2	REAL250005012509	0	29	0.0	-43.82	269.15	-3.94	-47.76
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012510	0	30	0.0	-66.98	274.46	-2.83	-69.81
O=C([N-]S(=O)(=O)C1=CN=CS1)C1=CC[NH2+]C1	REAL250005012511	0	25	0.0	-63.99	248.15	-2.77	-66.76
O=C([N-]S(=O)(=O)C1=CN=CS1)C1=CCC[NH2+]C1	REAL250005012512	0	28	0.0	-62.87	263.32	-1.84	-64.71
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012513	1	27	0.0	-42.27	263.24	-3.37	-45.64
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1CCC[NH2+]C1	REAL250005012516	0	30	0.0	-58.82	271.88	-1.89	-60.71
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012517	0	31	0.0	-67.73	289.48	-2.13	-69.86
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=CO1	REAL250005012518	0	27	0.0	-52.56	269.26	-3.56	-56.12
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012519	0	33	0.0	-47.67	286.55	-1.33	-49.00
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012522	0	33	0.0	-43.12	282.15	-1.07	-44.19
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012523	0	33	0.0	-59.01	292.72	-1.30	-60.31
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012524	0	27	0.0	-72.91	275.44	-3.30	-76.21
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012525	0	30	0.0	-41.43	278.02	-2.27	-43.70
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012526	0	30	0.0	-41.70	278.00	-2.27	-43.97
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012527	0	30	0.0	-41.12	280.05	-1.49	-42.61
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C[NH2+]1	REAL250005012528	0	33	0.0	-45.02	286.71	-1.21	-46.23
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)OC=C1	REAL250005012529	0	27	0.0	-50.12	267.61	-3.63	-53.75
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)[NH2+]C1	REAL250005012530	0	33	0.0	-39.64	293.29	-1.11	-40.75
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012531	1	32	0.0	-45.83	278.63	-2.70	-48.53
O=C([N-]S(=O)(=O)C1=CN=CS1)C1(CF)CC[NH2+]C1	REAL250005012532	0	30	0.0	-43.94	277.48	-2.06	-46.00
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)[NH2+]C1	REAL250005012533	0	33	0.0	-45.17	285.78	-1.29	-46.46
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012534	0	30	0.0	-66.03	285.67	-4.49	-70.52
O=C([N-]S(=O)(=O)C1=CN=CS1)C1[NH2+]CCC12CC2	REAL250005012535	0	31	0.0	-43.34	281.88	-1.05	-44.39
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012537	0	31	0.0	-66.57	289.30	-2.16	-68.73
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012538	0	30	0.0	-65.10	281.35	-2.68	-67.78
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012539	0	33	0.0	-70.96	300.20	-1.90	-72.86
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012540	0	30	0.0	-72.25	278.50	-2.74	-74.99
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250005012541	0	30	0.0	-53.36	275.19	-2.88	-56.24
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)[NH2+]1	REAL250005012543	0	33	0.0	-37.66	292.98	-0.93	-38.59
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012544	0	32	0.0	-62.73	288.84	-2.34	-65.07
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012545	0	30	0.0	-62.65	279.32	-2.43	-65.08
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012546	0	29	0.0	-52.45	274.34	-1.95	-54.40
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012547	0	33	0.0	-67.27	292.61	-2.24	-69.51
CC(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC[NH2+]C1	REAL250005012549	0	33	0.0	-54.73	292.29	-1.36	-56.09
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012550	0	33	0.0	-40.88	294.43	-1.35	-42.23
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012551	0	33	0.0	-40.71	294.40	-1.35	-42.06
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCO1	REAL250005012552	0	31	0.0	-48.01	281.40	-4.06	-52.07
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC=CC1	REAL250005012553	1	28	0.0	-48.28	264.77	-2.87	-51.15
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012554	0	26	0.0	-65.04	258.88	-3.84	-68.88
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012555	0	35	0.0	-56.58	301.59	-1.53	-58.11
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CCCC1	REAL250005012556	1	33	0.0	-46.60	291.91	-1.83	-48.43
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[C@@H]([NH3+])C1	REAL250005012558	0	33	0.0	-63.37	292.56	-2.36	-65.73
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012559	1	33	0.0	-47.17	304.45	-3.86	-51.03
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012560	0	33	0.0	-41.58	294.30	-1.43	-43.01
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)CO1	REAL250005012561	0	31	0.0	-65.95	285.21	-4.49	-70.44
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012562	0	30	0.0	-52.23	287.14	-1.39	-53.62
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012563	0	33	0.0	-50.37	289.62	-1.17	-51.54
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012564	1	35	0.0	-42.88	298.09	-1.91	-44.79
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012565	0	33	0.0	-67.30	292.61	-2.24	-69.54
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012567	0	29	0.0	-81.72	285.86	-3.50	-85.22
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=NO1	REAL250005012569	1	26	0.0	-81.40	267.35	-4.27	-85.67
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012570	0	30	0.0	-59.41	275.13	-2.92	-62.33
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=CS3)C[C@@H]12	REAL250005012572	0	28	0.0	-67.15	269.52	-2.76	-69.91
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012575	0	35	0.0	-42.39	305.18	-1.73	-44.12
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)O1	REAL250005012576	0	31	0.0	-46.87	278.34	-2.52	-49.39
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012577	0	27	0.0	-67.19	271.61	-5.39	-72.58
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=NN1	REAL250005012577	1	27	0.0	-83.64	271.51	-5.37	-89.01
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012578	0	33	0.0	-38.51	289.96	-0.87	-39.38
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012580	0	32	0.0	-42.08	283.18	-2.50	-44.58
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012581	0	32	0.0	-42.35	283.18	-2.50	-44.85
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012582	0	33	0.0	-38.55	289.98	-0.87	-39.42
CC12CC(C(=O)[N-]S(=O)(=O)C3=CN=CS3)(C1)[NH2+]C2	REAL250005012583	0	31	0.0	-45.43	285.37	-1.71	-47.14
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012584	0	35	0.0	-42.72	305.17	-1.73	-44.45
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012585	0	33	0.0	-65.00	289.65	-1.16	-66.16
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C[NH2+]C2	REAL250005012587	0	31	0.0	-60.25	284.02	-1.43	-61.68
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012588	0	31	0.0	-44.84	272.93	-4.46	-49.30
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012589	0	29	0.0	-42.36	266.52	-3.01	-45.37
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012590	0	29	0.0	-42.04	266.53	-3.01	-45.05
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012591	0	30	0.0	-51.13	274.00	-2.91	-54.04
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CN=CS3)(C1)OC2	REAL250005012592	0	29	0.0	-73.07	275.51	-5.07	-78.14
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012596	1	29	0.0	-44.88	270.43	-3.13	-48.01
CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[NH2+]C1	REAL250005012597	0	33	0.0	-54.27	288.01	-1.51	-55.78
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012598	0	29	0.0	-59.00	274.76	-3.34	-62.34
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012599	0	30	0.0	-45.99	273.36	-2.56	-48.55
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012600	0	31	0.0	-56.59	279.93	-2.55	-59.14
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005012601	0	31	0.0	-70.15	279.37	-1.42	-71.57
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CO1	REAL250005012602	0	31	0.0	-68.27	285.62	-4.51	-72.78
O=C([N-]S(=O)(=O)C1=CN=CS1)C1=CC[NH2+]CCC1	REAL250005012603	0	31	0.0	-67.94	278.14	-1.20	-69.14
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC([NH3+])C1	REAL250005012604	0	30	0.0	-65.01	276.50	-2.93	-67.94
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012605	0	31	0.0	-68.09	286.27	-2.02	-70.11
O=C([N-]S(=O)(=O)C1=CN=CS1)C1=COC2=C1C[NH2+]C2	REAL250005012606	1	28	0.0	-68.85	275.89	-2.29	-71.14
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012607	0	33	0.0	-56.66	289.99	-1.62	-58.28
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250005012608	0	33	0.0	-63.03	297.05	-2.29	-65.32
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC=CC1	REAL250005012609	0	31	0.0	-49.90	279.18	-1.52	-51.42
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CC[NH2+]C12CC2	REAL250005012610	0	31	0.0	-55.30	283.86	-1.48	-56.78
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012611	0	30	0.0	-74.50	280.63	-2.70	-77.20
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012612	0	30	0.0	-67.96	283.74	-2.67	-70.63
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CN=CS3)C[C@H]12	REAL250005012613	0	28	0.0	-74.19	268.29	-2.74	-76.93
O=C([N-]S(=O)(=O)C1=CN=CS1)C1C=CC[NH2+]C1	REAL250005012614	0	28	0.0	-57.90	263.52	-2.04	-59.94
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012616	1	31	0.0	-39.70	280.45	-3.06	-42.76
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005012617	0	31	0.0	-41.02	276.00	-1.40	-42.42
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C[NH2+]1	REAL250005012618	0	30	0.0	-56.01	274.45	-1.98	-57.99
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012619	0	30	0.0	-68.42	283.95	-1.42	-69.84
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012620	1	27	0.0	-49.28	262.01	-2.24	-51.52
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012621	1	30	0.0	-49.41	281.84	-1.46	-50.87
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012623	0	27	0.0	-46.48	262.64	-0.89	-47.37
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012625	0	30	0.0	-58.19	284.19	-0.34	-58.53
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012626	0	30	0.0	-47.20	279.60	-1.36	-48.56
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012627	1	27	0.0	-49.55	262.01	-2.24	-51.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012628	0	30	0.0	-46.67	280.90	-0.40	-47.07
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012629	1	27	0.0	-49.58	262.00	-2.24	-51.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012630	0	30	0.0	-44.84	284.32	-0.03	-44.87
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012631	0	30	0.0	-45.22	279.52	-0.38	-45.60
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012632	0	30	0.0	-63.97	279.84	-1.53	-65.50
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012633	0	30	0.0	-47.97	280.99	-1.38	-49.35
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012634	0	30	0.0	-47.96	280.98	-1.38	-49.34
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012635	1	30	0.0	-49.09	281.84	-1.46	-50.55
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012636	0	29	0.0	-46.53	290.07	0.46	-46.07
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012637	0	30	0.0	-46.53	280.90	-0.40	-46.93
O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1=CC[NH2+]C1	REAL250005012638	0	29	0.0	-66.32	279.64	-0.29	-66.61
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012642	0	28	0.0	-65.75	272.78	-1.46	-67.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C2=NC=CC=C12	REAL250005012643	1	35	0.0	-56.20	301.24	-0.58	-56.78
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C2=CC=CN=C21	REAL250005012645	0	35	0.0	-53.50	302.25	0.71	-52.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C2=NC=CC=C12	REAL250005012646	1	35	0.0	-56.21	301.25	-0.58	-56.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C2=NC=CC=C12	REAL250005012647	1	35	0.0	-56.19	301.23	-0.58	-56.77
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005012648	1	38	0.0	-50.06	311.87	-0.85	-50.91
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005012649	1	38	0.0	-50.01	311.82	-0.87	-50.88
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012650	0	38	0.0	-48.47	312.48	-0.41	-48.88
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005012651	0	36	0.0	-45.33	298.94	0.11	-45.22
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012652	0	38	0.0	-48.99	312.98	-0.44	-49.43
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005012653	0	39	0.0	-42.69	314.19	0.89	-41.80
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005012654	0	37	0.0	-78.84	308.85	-0.42	-79.26
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCCC1	REAL250005012655	0	39	0.0	-49.95	312.65	0.69	-49.26
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005012656	0	37	0.0	-51.54	301.73	0.56	-50.98
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005012658	0	34	0.0	-51.10	289.25	-0.48	-51.58
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005012659	0	37	0.0	-51.70	303.58	0.21	-51.49
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012660	1	36	0.0	-50.77	308.97	-0.86	-51.63
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012661	0	41	0.0	-47.40	334.47	0.34	-47.06
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012662	0	41	0.0	-48.97	334.48	0.34	-48.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005012663	0	39	0.0	-64.62	320.80	0.94	-63.68
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005012664	0	36	0.0	-61.18	293.61	-0.21	-61.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005012665	0	37	0.0	-77.47	303.15	0.76	-76.71
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005012666	0	35	0.0	-74.15	291.82	-1.52	-75.67
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012667	0	41	0.0	-73.02	322.20	-0.74	-73.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005012668	0	39	0.0	-64.44	314.74	0.00	-64.44
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005012669	0	33	0.0	-52.65	284.95	-1.61	-54.26
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005012670	0	35	0.0	-47.22	290.20	-1.59	-48.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005012671	0	34	0.0	-84.64	293.18	-1.05	-85.69
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005012672	0	36	0.0	-50.89	300.71	-0.67	-51.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250005012673	0	41	0.0	-67.07	318.68	0.10	-66.97
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005012674	1	36	0.0	-55.70	317.02	-0.90	-56.60
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005012675	0	39	0.0	-73.29	314.53	-0.49	-73.78
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC[NH2+]1	REAL250005012676	0	39	0.0	-50.46	312.18	1.04	-49.42
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C1	REAL250005012677	0	36	0.0	-65.90	302.58	0.09	-65.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005012678	0	33	0.0	-83.42	298.89	-1.80	-85.22
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012680	0	36	0.0	-75.50	304.36	-2.13	-77.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005012681	0	36	0.0	-48.20	300.25	-0.82	-49.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005012682	0	37	0.0	-88.36	313.78	-0.29	-88.65
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012683	0	39	0.0	-63.83	320.10	0.66	-63.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005012684	0	36	0.0	-77.23	302.91	-0.85	-78.08
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005012685	0	37	0.0	-58.24	305.29	-2.82	-61.06
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005012686	0	36	0.0	-42.08	294.76	-0.92	-43.00
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005012687	0	39	0.0	-74.50	317.08	-0.40	-74.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005012688	0	39	0.0	-51.44	306.67	-0.36	-51.80
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005012689	0	39	0.0	-63.88	310.54	-0.58	-64.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005012690	0	39	0.0	-74.52	319.22	-0.43	-74.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250005012691	0	39	0.0	-68.44	318.66	0.55	-67.89
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005012692	0	33	0.0	-63.73	282.26	-1.42	-65.15
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005012693	0	37	0.0	-62.61	303.99	-1.40	-64.01
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005012694	0	34	0.0	-48.85	288.30	-0.00	-48.85
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005012695	0	34	0.0	-48.42	285.91	-1.71	-50.13
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005012696	0	39	0.0	-58.63	331.75	1.31	-57.32
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005012697	1	32	0.0	-61.79	288.03	-5.26	-67.05
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005012698	0	34	0.0	-46.92	281.66	-0.20	-47.12
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250005012699	0	39	0.0	-60.25	318.61	0.47	-59.78
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005012700	0	37	0.0	-38.04	293.94	1.18	-36.86
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005012701	0	37	0.0	-64.96	297.77	0.02	-64.94
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005012702	0	37	0.0	-49.96	303.32	0.74	-49.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005012703	0	33	0.0	-46.45	278.73	-0.73	-47.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005012704	0	36	0.0	-71.17	296.29	-0.10	-71.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005012707	0	32	0.0	-72.24	278.14	-2.17	-74.41
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005012708	0	36	0.0	-64.45	297.61	-0.19	-64.64
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005012709	1	35	0.0	-50.54	289.87	-1.57	-52.11
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005012710	1	38	0.0	-49.74	313.64	-0.93	-50.67
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005012711	0	35	0.0	-77.95	299.64	-1.38	-79.33
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012713	1	32	0.0	-50.06	273.17	-2.13	-52.19
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012715	0	41	0.0	-48.36	328.95	1.20	-47.16
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005012716	0	41	0.0	-82.45	342.64	0.18	-82.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005012718	1	36	0.0	-64.27	295.02	-0.52	-64.79
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005012719	0	38	0.0	-80.06	321.14	-0.60	-80.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005012721	0	39	0.0	-69.82	314.12	0.69	-69.13
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012722	0	32	0.0	-60.98	278.39	-1.09	-62.07
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005012723	0	34	0.0	-47.07	287.60	0.02	-47.05
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005012724	1	36	0.0	-51.20	297.18	-0.59	-51.79
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005012725	0	32	0.0	-48.24	273.80	-2.11	-50.35
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012726	1	38	0.0	-49.78	311.34	-0.86	-50.64
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005012727	0	33	0.0	-62.52	278.14	-0.77	-63.29
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005012728	0	33	0.0	-72.40	294.06	-5.10	-77.50
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005012729	0	38	0.0	-68.27	309.70	-2.21	-70.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005012730	0	36	0.0	-46.59	308.92	0.90	-45.69
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005012731	0	39	0.0	-66.87	310.38	-0.61	-67.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005012732	0	36	0.0	-57.50	308.79	0.60	-56.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005012733	0	35	0.0	-44.45	295.68	-0.27	-44.72
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005012734	0	38	0.0	-57.71	317.24	0.29	-57.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005012735	0	33	0.0	-44.67	287.23	0.05	-44.62
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005012736	0	36	0.0	-45.02	296.22	0.14	-44.88
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012737	0	32	0.0	-47.11	272.23	-1.07	-48.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005012738	1	35	0.0	-49.43	288.38	-1.52	-50.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005012739	0	33	0.0	-47.90	280.00	-0.82	-48.72
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005012740	0	36	0.0	-45.57	296.25	0.14	-45.43
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005012741	1	35	0.0	-50.54	289.29	-1.20	-51.74
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012742	1	38	0.0	-49.16	306.68	-0.56	-49.72
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005012743	0	34	0.0	-75.76	290.21	0.00	-75.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005012744	0	36	0.0	-44.07	297.40	0.15	-43.92
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005012745	0	34	0.0	-67.26	289.72	-1.34	-68.60
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012746	0	32	0.0	-46.43	278.51	-0.78	-47.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005012747	0	33	0.0	-70.57	281.53	-1.68	-72.25
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012748	1	35	0.0	-49.80	296.16	-1.42	-51.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005012749	1	31	0.0	-46.22	279.32	-0.81	-47.03
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012750	1	36	0.0	-52.40	308.33	-3.12	-55.52
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012751	0	32	0.0	-46.98	273.71	-1.13	-48.11
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012752	1	38	0.0	-49.82	317.66	-0.64	-50.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005012753	0	39	0.0	-71.12	313.90	0.60	-70.52
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005012754	0	32	0.0	-66.95	274.04	-2.28	-69.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005012755	0	39	0.0	-58.14	310.19	0.37	-57.77
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005012756	0	39	0.0	-50.10	310.66	0.57	-49.53
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005012757	0	36	0.0	-61.43	298.19	-0.45	-61.88
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC[NH2+]C1	REAL250005012758	0	39	0.0	-54.12	312.78	0.84	-53.28
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005012759	0	32	0.0	-47.48	272.36	-2.03	-49.51
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005012760	0	32	0.0	-47.72	272.53	-1.98	-49.70
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005012761	0	39	0.0	-83.32	318.34	-0.52	-83.84
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005012762	0	39	0.0	-64.03	310.55	-0.55	-64.58
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005012763	0	38	0.0	-46.41	305.99	-0.68	-47.09
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005012765	1	33	0.0	-53.51	278.59	-1.51	-55.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250005012766	1	34	0.0	-45.04	287.61	-2.18	-47.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005012767	0	36	0.0	-50.11	296.73	-0.11	-50.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005012768	0	37	0.0	-44.73	305.27	-1.51	-46.24
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250005012769	1	34	0.0	-45.04	287.60	-2.17	-47.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005012771	0	33	0.0	-68.36	290.45	-2.49	-70.85
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005012772	0	38	0.0	-68.98	312.24	-1.21	-70.19
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005012773	0	35	0.0	-69.86	296.11	-1.44	-71.30
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005012774	0	39	0.0	-44.63	308.46	0.63	-44.00
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005012775	0	35	0.0	-46.45	289.07	-1.48	-47.93
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005012776	0	33	0.0	-84.42	297.10	-1.74	-86.16
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005012777	0	37	0.0	-49.94	302.99	0.13	-49.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005012778	0	33	0.0	-61.10	284.93	-0.90	-62.00
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250005012779	0	38	0.0	-65.10	310.62	-2.57	-67.67
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012780	1	32	0.0	-49.02	273.17	-2.13	-51.15
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005012781	0	36	0.0	-47.65	298.78	-0.25	-47.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005012783	0	37	0.0	-64.63	308.38	0.33	-64.30
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005012785	0	38	0.0	-74.99	303.09	-0.95	-75.94
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005012786	0	37	0.0	-61.56	310.93	0.48	-61.08
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005012787	0	33	0.0	-59.44	281.32	-1.21	-60.65
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012788	0	33	0.0	-66.50	289.07	-2.74	-69.24
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012789	0	31	0.0	-48.18	284.26	-0.29	-48.47
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012792	1	41	0.0	-51.25	330.36	-0.02	-51.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005012793	0	38	0.0	-45.75	317.80	0.65	-45.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC1	REAL250005012794	0	36	0.0	-50.08	296.07	0.11	-49.97
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012795	0	35	0.0	-45.24	295.40	-0.30	-45.54
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012796	0	38	0.0	-44.91	316.90	0.48	-44.43
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005012797	0	36	0.0	-43.82	304.61	0.54	-43.28
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005012798	0	37	0.0	-75.05	308.19	-0.78	-75.83
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250005012799	0	39	0.0	-49.21	306.58	0.77	-48.44
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005012800	0	36	0.0	-70.16	299.07	-0.12	-70.28
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005012801	0	34	0.0	-68.69	288.52	-1.22	-69.91
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005012803	0	36	0.0	-51.28	297.00	-0.95	-52.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005012804	0	37	0.0	-50.27	302.53	-1.60	-51.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005012805	1	36	0.0	-49.76	305.32	-0.52	-50.28
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005012806	0	39	0.0	-72.35	320.81	0.71	-71.64
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012808	1	39	0.0	-49.48	330.47	-0.07	-49.55
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005012809	0	34	0.0	-75.62	288.10	-0.80	-76.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250005012810	0	41	0.0	-46.46	322.30	-0.30	-46.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005012811	0	39	0.0	-55.08	312.51	0.27	-54.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005012812	1	36	0.0	-50.45	301.76	-0.74	-51.19
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012813	0	35	0.0	-62.06	295.78	-0.41	-62.47
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012814	0	35	0.0	-46.79	292.52	-0.41	-47.20
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005012815	0	33	0.0	-70.84	280.95	-1.71	-72.55
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005012816	0	39	0.0	-52.07	309.03	0.69	-51.38
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005012817	0	35	0.0	-68.29	290.33	-1.67	-69.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005012819	0	39	0.0	-79.45	307.29	0.84	-78.61
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250005012820	0	39	0.0	-45.66	318.95	0.64	-45.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005012821	0	39	0.0	-60.27	307.47	0.49	-59.78
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012822	0	38	0.0	-72.73	321.38	0.50	-72.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250005012823	1	41	0.0	-49.93	335.22	-0.12	-50.05
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005012824	0	39	0.0	-63.51	313.15	-0.51	-64.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250005012825	0	41	0.0	-47.29	321.54	-0.21	-47.50
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005012826	1	31	0.0	-44.24	277.20	-0.87	-45.11
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005012827	0	36	0.0	-47.56	299.06	-0.10	-47.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250005012829	1	39	0.0	-56.09	316.49	-0.39	-56.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005012830	1	37	0.0	-59.06	301.22	-2.46	-61.52
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012831	0	41	0.0	-48.69	326.14	-0.06	-48.75
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005012832	0	34	0.0	-47.76	285.17	-3.42	-51.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005012833	1	35	0.0	-64.51	296.86	-1.73	-66.24
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012834	0	36	0.0	-46.97	305.26	-2.90	-49.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005012835	0	37	0.0	-47.98	293.93	0.95	-47.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005012836	1	33	0.0	-53.70	281.07	-1.41	-55.11
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250005012837	1	39	0.0	-55.74	311.88	-0.53	-56.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250005012838	0	39	0.0	-65.36	312.65	0.07	-65.29
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005012840	0	37	0.0	-78.35	309.16	-1.56	-79.91
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005012841	0	35	0.0	-74.09	295.32	-1.66	-75.75
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005012842	0	39	0.0	-65.50	321.26	0.99	-64.51
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012843	0	32	0.0	-46.85	272.23	-1.08	-47.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250005012844	0	33	0.0	-51.52	286.60	-0.59	-52.11
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012845	1	38	0.0	-49.38	316.17	-0.58	-49.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005012847	1	37	0.0	-53.64	306.44	-4.32	-57.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005012849	0	35	0.0	-47.65	296.03	-2.30	-49.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005012850	0	36	0.0	-74.96	299.32	-1.06	-76.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005012851	0	31	0.0	-70.62	273.10	-0.97	-71.59
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005012852	0	34	0.0	-69.55	288.28	-0.02	-69.57
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012853	1	33	0.0	-49.78	287.90	-1.64	-51.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005012856	0	36	0.0	-62.56	296.26	-0.17	-62.73
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005012857	0	37	0.0	-73.81	313.77	-0.34	-74.15
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005012858	0	33	0.0	-57.49	293.50	-1.80	-59.29
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250005012859	0	39	0.0	-54.41	310.99	0.51	-53.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250005012861	0	39	0.0	-48.83	307.08	0.74	-48.09
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250005012862	0	39	0.0	-65.92	317.19	0.53	-65.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005012863	0	33	0.0	-80.62	301.17	-1.59	-82.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005012864	0	36	0.0	-45.73	298.28	-0.23	-45.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005012865	0	36	0.0	-46.38	302.96	-0.46	-46.84
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250005012866	0	39	0.0	-48.90	311.76	0.76	-48.14
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005012867	0	33	0.0	-55.02	291.88	-1.86	-56.88
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250005012868	0	39	0.0	-49.75	310.23	0.55	-49.20
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005012869	1	38	0.0	-49.99	304.05	-1.01	-51.00
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250005012870	0	39	0.0	-51.63	310.70	0.52	-51.11
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005012871	0	36	0.0	-73.43	311.40	-2.78	-76.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005012872	0	37	0.0	-47.74	306.24	0.79	-46.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005012874	0	37	0.0	-74.15	315.03	-0.45	-74.60
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005012875	0	36	0.0	-71.64	307.08	-0.97	-72.61
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005012876	0	39	0.0	-78.10	324.74	-0.07	-78.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005012877	0	36	0.0	-76.21	302.35	-0.97	-77.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005012878	0	36	0.0	-55.27	299.04	-1.22	-56.49
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250005012879	0	39	0.0	-43.10	317.44	0.92	-42.18
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012880	0	38	0.0	-68.77	314.56	-0.63	-69.40
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005012881	0	36	0.0	-69.19	303.78	-0.60	-69.79
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012882	0	35	0.0	-58.70	300.07	-0.24	-58.94
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005012883	0	39	0.0	-74.50	317.08	-0.40	-74.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250005012885	0	39	0.0	-60.16	315.98	0.42	-59.74
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005012886	0	39	0.0	-46.56	319.98	0.30	-46.26
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005012887	0	39	0.0	-46.52	318.87	0.48	-46.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005012888	0	37	0.0	-56.64	307.12	-2.29	-58.93
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005012889	1	34	0.0	-51.63	289.21	-1.03	-52.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005012890	0	32	0.0	-71.83	284.62	-2.13	-73.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250005012891	0	41	0.0	-61.67	327.71	0.20	-61.47
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005012892	1	39	0.0	-52.54	312.55	-0.02	-52.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005012894	0	39	0.0	-69.02	316.77	-0.60	-69.62
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005012895	0	39	0.0	-47.11	319.35	0.43	-46.68
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005012896	0	37	0.0	-73.13	311.93	-2.75	-75.88
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012897	0	36	0.0	-58.17	312.87	0.32	-57.85
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005012898	0	39	0.0	-56.13	314.57	0.65	-55.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250005012899	1	41	0.0	-47.53	323.81	-0.20	-47.73
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005012900	0	39	0.0	-73.78	317.07	-0.39	-74.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005012902	1	32	0.0	-88.39	291.59	-2.51	-90.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005012903	0	36	0.0	-67.70	299.24	-1.09	-68.79
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005012904	0	34	0.0	-72.73	294.47	-0.95	-73.68
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250005012907	0	41	0.0	-49.01	330.13	0.07	-48.94
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250005012908	0	37	0.0	-52.29	304.08	-0.81	-53.10
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005012909	0	33	0.0	-73.48	295.84	-3.62	-77.10
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005012909	1	33	0.0	-90.60	295.75	-3.61	-94.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005012910	0	39	0.0	-44.20	314.20	0.89	-43.31
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005012912	0	38	0.0	-48.63	308.13	-0.68	-49.31
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005012913	0	38	0.0	-48.21	307.63	-0.67	-48.88
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005012914	0	39	0.0	-43.40	314.91	0.94	-42.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005012915	0	37	0.0	-49.61	309.89	0.09	-49.52
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250005012916	0	41	0.0	-48.49	329.63	0.10	-48.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005012917	0	39	0.0	-71.66	313.95	0.62	-71.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005012919	0	37	0.0	-71.50	306.96	0.48	-71.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005012920	0	37	0.0	-51.78	297.90	-2.65	-54.43
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012921	0	35	0.0	-47.18	291.47	-1.21	-48.39
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012922	0	35	0.0	-48.13	290.81	-1.23	-49.36
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005012923	0	36	0.0	-59.26	298.37	-1.07	-60.33
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005012924	0	35	0.0	-79.98	299.94	-3.24	-83.22
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012927	1	35	0.0	-49.37	294.67	-1.36	-50.73
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005012928	0	39	0.0	-60.05	312.99	0.30	-59.75
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005012929	0	35	0.0	-74.42	299.79	-1.61	-76.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005012930	0	36	0.0	-50.04	298.71	-0.52	-50.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005012931	0	30	0.0	-69.43	266.21	-2.11	-71.54
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005012932	0	37	0.0	-64.95	304.39	-0.71	-65.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005012933	0	37	0.0	-77.23	303.72	0.37	-76.86
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005012934	0	37	0.0	-73.03	309.48	-2.74	-75.77
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005012935	0	37	0.0	-75.69	303.11	0.63	-75.06
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005012936	0	36	0.0	-71.92	302.13	-1.22	-73.14
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005012937	0	37	0.0	-76.36	312.82	-0.19	-76.55
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005012938	0	39	0.0	-59.81	314.36	0.21	-59.60
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005012939	0	39	0.0	-68.75	320.41	-0.63	-69.38
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005012940	0	37	0.0	-52.91	304.91	0.17	-52.74
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005012941	0	37	0.0	-60.74	307.86	0.40	-60.34
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005012942	0	34	0.0	-81.87	294.00	-1.03	-82.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005012943	0	34	0.0	-63.83	287.97	-0.20	-64.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250005012944	1	37	0.0	-45.17	304.88	-1.22	-46.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005012945	0	37	0.0	-46.82	300.24	0.37	-46.45
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005012946	0	36	0.0	-62.85	298.74	-0.20	-63.05
COC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CC=C1Cl	REAL250005012947	1	31	0.0	-44.90	289.44	-1.98	-46.88
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(OC)=C1	REAL250005012949	0	31	0.0	-41.80	290.07	-0.62	-42.42
COC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=CC=C1Cl	REAL250005012950	1	31	0.0	-44.82	289.42	-1.98	-46.80
COC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=CC=C1Cl	REAL250005012951	1	31	0.0	-44.88	289.44	-1.98	-46.86
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005012952	0	38	0.0	-76.26	319.56	-1.19	-77.45
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005012953	0	35	0.0	-56.03	297.63	-2.00	-58.03
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012954	1	38	0.0	-54.34	316.07	-1.18	-55.52
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012956	0	35	0.0	-52.99	298.24	-0.64	-53.63
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250005012957	0	36	0.0	-62.59	306.87	-1.12	-63.71
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012958	0	38	0.0	-65.90	319.79	-0.09	-65.99
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005012959	0	38	0.0	-52.52	315.14	-1.13	-53.65
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005012960	0	35	0.0	-56.04	297.63	-2.00	-58.04
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012961	0	38	0.0	-51.87	315.13	-0.13	-52.00
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005012962	0	35	0.0	-55.72	297.24	-1.94	-57.66
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012963	0	38	0.0	-51.65	319.92	0.22	-51.43
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012964	0	38	0.0	-51.83	315.13	-0.12	-51.95
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005012965	0	38	0.0	-71.64	315.46	-1.29	-72.93
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005012966	0	38	0.0	-52.46	315.21	-1.12	-53.58
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005012967	0	38	0.0	-52.52	315.19	-1.11	-53.63
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012968	1	38	0.0	-54.29	316.07	-1.18	-55.47
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012969	0	38	0.0	-51.88	315.13	-0.12	-52.00
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005012973	0	36	0.0	-73.50	308.40	-1.21	-74.71
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012974	0	36	0.0	-69.12	311.80	1.28	-67.84
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012975	1	33	0.0	-48.38	289.47	0.53	-47.85
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012976	1	36	0.0	-47.02	308.30	1.27	-45.75
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012978	0	33	0.0	-45.60	290.48	1.82	-43.78
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012980	0	36	0.0	-58.24	312.04	2.37	-55.87
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012981	0	36	0.0	-46.03	307.45	1.35	-44.68
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012982	1	33	0.0	-48.42	289.46	0.53	-47.89
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012983	0	36	0.0	-44.52	307.36	2.32	-42.20
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012984	1	33	0.0	-48.41	289.46	0.53	-47.88
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012985	0	36	0.0	-44.07	312.17	2.67	-41.40
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012986	0	36	0.0	-44.51	307.37	2.33	-42.18
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012987	0	36	0.0	-64.17	307.69	1.18	-62.99
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012988	0	36	0.0	-45.97	307.43	1.35	-44.62
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012989	0	36	0.0	-46.01	307.44	1.35	-44.66
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012990	1	36	0.0	-47.00	308.30	1.27	-45.73
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012991	0	36	0.0	-44.52	307.36	2.32	-42.20
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012995	0	34	0.0	-65.76	300.64	1.24	-64.52
C=CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014352	0	33	0.0	-16.63	302.42	4.29	-12.34
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC1CC1	REAL250005014353	0	30	0.0	-17.09	278.94	3.81	-13.28
O=C(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)OC1CC1	REAL250005014354	0	33	0.0	-13.47	300.00	4.30	-9.17
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCCF	REAL250005014355	0	29	0.0	-18.15	275.98	3.19	-14.96
C#CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014356	0	31	0.0	-17.43	295.39	4.24	-13.19
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC1CCC1	REAL250005014357	0	33	0.0	-16.78	295.81	4.40	-12.38
CCCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014358	0	35	0.0	-16.28	312.39	4.62	-11.66
COCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014359	0	33	0.0	-18.09	303.02	2.25	-15.84
C=C(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014360	0	33	0.0	-16.38	301.34	4.33	-12.05
C#CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014361	0	28	0.0	-17.29	275.18	3.59	-13.70
C#CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014362	0	31	0.0	-14.13	296.22	4.07	-10.06
CC(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014363	0	35	0.0	-16.30	310.99	4.50	-11.80
CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014364	0	32	0.0	-16.46	290.89	3.84	-12.62
CCCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014365	0	35	0.0	-12.95	311.93	4.32	-8.63
C=CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014366	0	30	0.0	-16.51	282.29	3.63	-12.88
C=CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014367	0	33	0.0	-13.06	303.34	4.12	-8.94
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC1CC1	REAL250005014368	0	33	0.0	-16.40	301.06	4.62	-11.78
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014369	0	26	0.0	-16.90	247.53	2.13	-14.77
COC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014370	0	29	0.0	-13.42	268.57	2.61	-10.81
COCCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250005014371	0	33	0.0	-13.52	299.76	1.84	-11.68
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014372	0	29	0.0	-16.67	269.39	3.04	-13.63
CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014373	0	32	0.0	-13.21	290.43	3.53	-9.68
C#CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014374	0	31	0.0	-17.76	296.67	4.37	-13.39
C=CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014375	0	33	0.0	-16.48	303.70	4.40	-12.08
NC(=O)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014376	0	30	0.0	-21.30	286.12	-0.07	-21.37
CC=CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014377	0	33	0.0	-16.38	304.00	4.49	-11.89
CCC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014378	0	35	0.0	-16.62	310.40	4.53	-12.09
CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014379	0	32	0.0	-16.70	289.64	3.75	-12.95
CC(C)OC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014380	0	35	0.0	-13.20	310.68	4.23	-8.97
CC#CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014381	0	31	0.0	-17.63	297.00	4.54	-13.09
CC(C#N)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014382	0	30	0.0	-17.06	288.96	3.45	-13.61