CC(C)(C(=O)[N-]C1=NC=CS1)C(=O)[N-]S(C)(=O)=O	REAL250004718219	1	29	-2.0	-120.35	281.35	-0.64	-120.99
CCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718237	0	30	-2.0	-125.89	274.62	-0.82	-126.71
CC(C)(C(=O)[N-]C1=NN=CS1)C(=O)[N-]S(C)(=O)=O	REAL250004718320	0	28	-2.0	-122.27	276.30	-1.81	-124.08
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=N[N-]N=N1	REAL250004718367	0	31	-2.0	-98.56	287.25	-3.28	-101.84
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=NN=N[N-]1	REAL250004718367	1	31	-2.0	-98.53	287.31	-3.26	-101.79
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=N[N-]N=N1	REAL250004718414	0	28	-2.0	-112.67	263.21	-0.80	-113.47
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=NN=N[N-]1	REAL250004718414	1	28	-2.0	-112.72	263.12	-0.79	-113.51
CC(C)(C(=O)[N-]OC1CCCC1)C(=O)[N-]S(C)(=O)=O	REAL250004718512	0	37	-2.0	-129.23	319.81	1.23	-128.00
CC(C)(C(=O)[N-]OCC(N)=O)C(=O)[N-]S(C)(=O)=O	REAL250004718522	0	31	-2.0	-135.22	291.35	-3.83	-139.05
CC(C)(C(=O)[N-]OCC(F)F)C(=O)[N-]S(C)(=O)=O	REAL250004718545	0	30	-2.0	-129.09	287.63	-0.51	-129.60
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(=O)N[N-]1	REAL250004718685	0	28	-2.0	-94.45	273.80	-6.02	-100.47
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(=O)N[N-]1	REAL250004718777	0	28	-2.0	-94.45	273.80	-6.02	-100.47
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NC=CC=C1[O-]	REAL250004718990	1	30	-2.0	-114.12	285.85	-2.55	-116.67
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=CC([O-])=C1	REAL250004719099	1	30	-2.0	-100.07	285.81	-4.28	-104.35
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC([O-])=CS1	REAL250004719129	0	28	-2.0	-102.41	283.03	-3.54	-105.95
CN1[N-]C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=CC1=O	REAL250004719154	0	31	-2.0	-97.37	296.62	-4.30	-101.67
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=N[N-]N=N1	REAL250004719298	0	31	-2.0	-94.28	294.42	-4.33	-98.61
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=NN=N[N-]1	REAL250004719298	1	31	-2.0	-94.28	294.48	-4.32	-98.60
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=C[N-]N=CC1=O	REAL250004719452	0	29	-2.0	-90.55	278.03	-3.85	-94.40
CC(C)(C(=O)[N-]C1=CN=NS1)C(=O)[N-]S(C)(=O)=O	REAL250004719735	0	28	-2.0	-105.12	274.91	-2.63	-107.75
CCOCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719741	0	37	-2.0	-130.91	330.10	-0.57	-131.48
CC(C)(C(=O)[N-]OCCO)C(=O)[N-]S(C)(=O)=O	REAL250004719747	0	31	-2.0	-130.73	285.99	-3.91	-134.64
COCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719780	0	34	-2.0	-130.02	308.24	-1.53	-131.55
CSCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719781	0	34	-2.0	-125.61	319.35	0.42	-125.19
CC(C)(O)CO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719782	0	37	-2.0	-130.41	326.32	-2.47	-132.88
COCCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719797	0	37	-2.0	-127.61	329.79	-0.95	-128.56
C=CCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719815	0	31	-2.0	-126.71	287.52	-0.24	-126.95
CC(C)(C(=O)[N-]OC1CCC1)C(=O)[N-]S(C)(=O)=O	REAL250004719817	0	34	-2.0	-128.18	301.96	0.59	-127.59
CC(C)(CO)O[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719818	0	37	-2.0	-125.39	323.13	-2.33	-127.72
CC(C)(C(=O)[N-]OCC1CC1)C(=O)[N-]S(C)(=O)=O	REAL250004719842	0	34	-2.0	-128.04	306.29	0.76	-127.28
CC(C)(C(=O)[N-]OCCC1CC1)C(=O)[N-]S(C)(=O)=O	REAL250004719845	0	37	-2.0	-127.35	327.74	1.55	-125.80
CC(C)O[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719851	0	33	-2.0	-126.68	295.76	-0.07	-126.75
CCC(C)CO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719854	0	39	-2.0	-128.16	334.45	1.29	-126.87
CC(C)(C(=O)[N-]OCC=CCl)C(=O)[N-]S(C)(=O)=O	REAL250004719870	0	31	-2.0	-123.69	304.41	0.37	-123.32
CCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719898	0	33	-2.0	-126.64	296.12	-0.02	-126.66
C=CC(C)O[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719910	0	34	-2.0	-126.77	308.54	0.48	-126.29
C=C(C)CO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719911	0	34	-2.0	-128.86	306.94	0.44	-128.42
C#CCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719930	0	29	-2.0	-127.83	280.41	-0.29	-128.12
CC(C)(C(=O)[N-]C1=CC=NO1)C(=O)[N-]S(C)(=O)=O	REAL250004719936	1	29	-2.0	-118.36	271.92	-2.16	-120.52
CC(C)(C(=O)[N-]C1=NN=CO1)C(=O)[N-]S(C)(=O)=O	REAL250004719938	0	28	-2.0	-122.41	266.81	-6.56	-128.97
CC(C)(C(=O)[N-]OCC1CCC1)C(=O)[N-]S(C)(=O)=O	REAL250004719941	0	37	-2.0	-128.63	322.86	1.30	-127.33
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1=N[N-]N=N1	REAL250004719956	0	31	-2.0	-97.68	267.82	-0.28	-97.96
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1=NN=N[N-]1	REAL250004719956	1	31	-2.0	-97.70	267.67	-0.26	-97.96
C=CCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719959	0	34	-2.0	-126.78	308.93	0.54	-126.24
CC1=CN=C([N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)O1	REAL250004719998	1	32	-2.0	-125.15	294.01	-3.06	-128.21
CO[N-]C(=O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720023	0	34	-2.0	-106.23	309.74	-2.84	-109.07
CC(O)CO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720030	0	34	-2.0	-129.42	307.11	-3.10	-132.52
CC(C)(C(=O)[N-]OCCF)C(=O)[N-]S(C)(=O)=O	REAL250004720038	0	30	-2.0	-127.48	281.20	-0.68	-128.16
CC(C)(C(=O)[N-]OCC#N)C(=O)[N-]S(C)(=O)=O	REAL250004720063	0	28	-2.0	-120.14	273.98	-1.05	-121.19
CC(C)CCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720067	0	39	-2.0	-127.53	335.19	1.27	-126.26
CCCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720114	0	36	-2.0	-126.99	317.62	0.76	-126.23
CC(=O)[N-]C1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004722668	1	23	-2.0	-103.95	243.57	-3.67	-107.62
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2NC(=O)[N-]C2=O)C=C1	REAL250004722740	0	28	-2.0	-94.74	269.85	-4.18	-98.92
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2[N-]C(=O)NC2=O)C=C1	REAL250004722740	1	28	-2.0	-91.24	271.19	-3.08	-94.32
CC(C)([N-]C(=O)C(F)(F)F)C(=O)[N-]S(C)(=O)=O	REAL250004724020	0	26	-2.0	-100.38	255.76	-3.89	-104.27
CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)[N-]S(C)(=O)=O	REAL250004724325	0	29	-2.0	-105.78	273.46	-2.53	-108.31
COC(=O)C1=CC2=C(C=C(C(=O)[N-]S(C)(=O)=O)O2)[N-]1	REAL250004725288	1	27	-2.0	-102.39	271.61	-1.29	-103.68
CC(=O)[N-]C1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004732979	1	23	-2.0	-95.19	256.77	-3.26	-98.45
CC(=O)[N-]C1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004747650	1	28	-2.0	-103.23	278.69	-3.78	-107.01
CC(=O)[N-]C1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004752611	1	29	-2.0	-106.29	284.84	-1.95	-108.24
CCS(=O)(=O)[N-]C(=O)C1=CSC([N-]C(C)=O)=N1	REAL250004763908	1	26	-2.0	-105.15	265.05	-2.77	-107.92
CCS(=O)(=O)[N-]C(=O)C(C)(C)[N-]C(=O)C(F)(F)F	REAL250004765054	0	29	-2.0	-101.86	277.22	-2.99	-104.85
CCCS(=O)(=O)[N-]C(=O)C1=CSC([N-]C(C)=O)=N1	REAL250004787551	1	29	-2.0	-105.51	286.55	-1.98	-107.49
C=CCS(=O)(=O)[N-]C(=O)C1=CSC([N-]C(C)=O)=N1	REAL250004804252	1	27	-2.0	-105.99	277.86	-2.21	-108.20
O=C([N-]S(=O)(=O)C1=NN=C[N-]1)C1=CN=C2SC=CN12	REAL250004812001	0	23	-2.0	-111.16	251.88	-0.31	-111.47
CC(=O)[N-]C1=NN=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004816132	0	26	-2.0	-102.36	272.47	-3.31	-105.67
CC(=O)[N-]C1=NN=C(S(=O)(=O)[N-]C(C)=O)S1	REAL250004816133	0	22	-2.0	-99.70	241.56	-4.91	-104.61
CC(=O)[N-]C1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004816134	0	28	-2.0	-101.40	282.39	-3.43	-104.83
CCCC(=O)[N-]S(=O)(=O)C1=NN=C([N-]C(C)=O)S1	REAL250004816135	0	28	-2.0	-100.67	283.36	-3.33	-104.00
CCC(=O)[N-]S(=O)(=O)C1=NN=C([N-]C(C)=O)S1	REAL250004816136	0	25	-2.0	-100.30	261.84	-4.10	-104.40
CC(=O)[N-]C1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004833439	1	27	-2.0	-101.42	277.10	-1.98	-103.40
CC(=O)[N-]C1=NC=C(S(=O)(=O)[N-]C(C)=O)S1	REAL250004833440	1	23	-2.0	-98.25	246.27	-3.58	-101.83
CC(=O)[N-]C1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004833441	1	29	-2.0	-99.93	287.13	-2.10	-102.03
CCCC(=O)[N-]S(=O)(=O)C1=CN=C([N-]C(C)=O)S1	REAL250004833442	1	29	-2.0	-99.29	288.08	-2.00	-101.29
CCC(=O)[N-]S(=O)(=O)C1=CN=C([N-]C(C)=O)S1	REAL250004833443	1	26	-2.0	-98.85	266.56	-2.77	-101.62
O=C([N-]S(=O)(=O)C1=CN=N[N-]1)C1=CN=C2SC=CN12	REAL250004870378	0	23	-2.0	-105.12	251.73	-2.30	-107.42
CS(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004943804	0	30	-2.0	-116.95	269.45	1.93	-115.02
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004975918	0	35	-2.0	-115.55	305.31	1.78	-113.77
O=C([O-])C1CC12CCC(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004977105	0	30	-2.0	-109.00	282.67	2.34	-106.66
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004978043	0	36	-2.0	-119.42	310.97	3.61	-115.81
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004978623	0	33	-2.0	-118.12	290.92	2.83	-115.29
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004981562	0	36	-2.0	-118.51	312.41	3.62	-114.89
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004995916	0	34	-2.0	-118.52	303.74	3.39	-115.13
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004996507	0	35	-2.0	-117.35	318.19	4.14	-113.21
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250005012996	0	29	-2.0	-116.92	282.51	2.95	-113.97
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250005012997	0	29	-2.0	-100.88	282.50	2.96	-97.92
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005012998	0	28	-2.0	-124.97	262.01	1.88	-123.09
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005012999	0	31	-2.0	-119.80	281.29	1.82	-117.98
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250005013000	0	28	-2.0	-110.98	267.06	1.46	-109.52
O=C([O-])COCC(=O)[N-]S(=O)(=O)CCCF	REAL250005013001	0	26	-2.0	-115.23	259.19	0.61	-114.62
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)N=C1	REAL250005013002	0	28	-2.0	-98.80	278.53	1.04	-97.76
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250005013003	0	28	-2.0	-100.27	278.36	1.17	-99.10
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250005013004	0	32	-2.0	-112.16	287.95	2.40	-109.76
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005013005	0	34	-2.0	-119.51	291.94	2.15	-117.36
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250005013006	0	31	-2.0	-101.87	288.56	2.24	-99.63
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250005013007	0	29	-2.0	-118.15	267.85	1.77	-116.38
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CCCF)CC=CC1	REAL250005013008	0	30	-2.0	-120.71	277.40	2.29	-118.42
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005013009	0	34	-2.0	-117.92	291.47	2.14	-115.78
O=C([O-])C(C(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250005013010	0	29	-2.0	-118.05	272.87	2.21	-115.84
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250005013011	0	35	-2.0	-121.46	299.52	2.86	-118.60
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005013012	0	32	-2.0	-115.96	284.48	2.56	-113.40
O=C([O-])C(C(=O)[N-]S(=O)(=O)CCCF)C1CCCC1	REAL250005013013	0	35	-2.0	-123.61	308.11	3.12	-120.49
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250005013014	0	28	-2.0	-104.72	281.95	-0.49	-105.21
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CCCF)CCCO1	REAL250005013015	0	30	-2.0	-124.21	279.79	0.75	-123.46
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250005013016	0	29	-2.0	-109.63	283.43	1.05	-108.58
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005013017	0	29	-2.0	-117.71	272.41	1.99	-115.72
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250005013018	0	29	-2.0	-120.32	272.13	1.84	-118.48
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250005013019	0	32	-2.0	-120.50	283.59	2.53	-117.97
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250005013020	0	35	-2.0	-115.32	307.38	3.09	-112.23
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013021	0	28	-2.0	-129.50	268.81	1.27	-128.23
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013022	0	31	-2.0	-123.01	282.93	1.19	-121.82
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013023	0	28	-2.0	-115.62	273.87	0.84	-114.78
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013024	0	26	-2.0	-119.71	265.99	-0.01	-119.72
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013025	0	31	-2.0	-106.92	295.36	1.62	-105.30
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250005013026	0	29	-2.0	-125.66	275.86	1.24	-124.42
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250005013027	0	29	-2.0	-125.26	278.39	1.44	-123.82
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013028	0	29	-2.0	-124.30	279.23	1.37	-122.93
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013029	0	29	-2.0	-124.01	278.85	1.23	-122.78
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=N1	REAL250005013030	0	32	-2.0	-123.38	296.70	1.49	-121.89
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=N1	REAL250005013031	0	32	-2.0	-110.63	301.62	0.91	-109.72
CCN1C=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=N1	REAL250005013032	0	30	-2.0	-114.46	293.75	0.18	-114.28
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250005013033	0	33	-2.0	-119.65	298.11	4.04	-115.61
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250005013034	0	33	-2.0	-103.94	297.64	4.05	-99.89
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013035	0	32	-2.0	-127.92	277.75	2.99	-124.93
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013036	0	35	-2.0	-124.82	297.03	2.93	-121.89
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013037	0	32	-2.0	-113.58	282.80	2.56	-111.02
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013038	0	30	-2.0	-117.87	274.93	1.71	-116.16
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=C1	REAL250005013039	0	32	-2.0	-101.62	294.28	2.14	-99.48
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250005013040	0	32	-2.0	-103.14	293.50	2.27	-100.87
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250005013041	0	36	-2.0	-117.28	302.64	3.48	-113.80
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013042	0	38	-2.0	-124.97	307.68	3.25	-121.72
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013043	0	35	-2.0	-104.24	304.30	3.35	-100.89
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250005013044	0	33	-2.0	-123.00	284.19	2.96	-120.04
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC=CC1	REAL250005013045	0	34	-2.0	-125.89	293.15	3.39	-122.50
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013046	0	38	-2.0	-123.36	307.21	3.24	-120.12
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250005013047	0	33	-2.0	-126.75	290.43	3.13	-123.62
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013048	0	36	-2.0	-122.20	299.62	3.66	-118.54
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCO1	REAL250005013049	0	34	-2.0	-130.37	294.95	1.86	-128.51
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013050	0	33	-2.0	-123.03	288.15	3.10	-119.93
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013051	0	33	-2.0	-123.87	287.13	2.95	-120.92
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250005013052	0	36	-2.0	-126.01	299.06	3.52	-122.49
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013053	0	27	-2.0	-126.33	261.23	-0.85	-127.18
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013054	0	30	-2.0	-122.90	275.23	-1.03	-123.93
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013055	0	27	-2.0	-113.11	266.16	-1.42	-114.53
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013056	0	25	-2.0	-117.04	258.29	-2.15	-119.19
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250005013057	0	31	-2.0	-117.05	287.15	-0.44	-117.49
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013058	0	30	-2.0	-104.94	287.66	-0.64	-105.58
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250005013059	0	28	-2.0	-123.64	267.61	-0.97	-124.61
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC=CC1	REAL250005013060	0	29	-2.0	-127.72	276.50	-0.59	-128.31
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250005013061	0	28	-2.0	-127.16	274.40	-0.82	-127.98
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013062	0	31	-2.0	-125.42	289.08	-0.39	-125.81
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013063	0	28	-2.0	-125.05	272.30	-0.96	-126.01
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013064	0	28	-2.0	-121.99	271.14	-1.03	-123.02
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250005013065	0	31	-2.0	-127.74	284.35	-0.50	-128.24
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013066	0	26	-2.0	-123.56	261.60	1.86	-121.70
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013067	0	29	-2.0	-120.46	275.73	1.64	-118.82
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013068	0	26	-2.0	-109.99	266.65	1.25	-108.74
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013069	0	24	-2.0	-114.06	258.78	0.52	-113.54
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013070	0	29	-2.0	-101.42	288.15	2.03	-99.39
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250005013071	0	27	-2.0	-121.43	267.45	1.56	-119.87
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250005013072	0	27	-2.0	-123.20	275.87	1.86	-121.34
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013073	0	27	-2.0	-121.18	272.02	1.77	-119.41
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013074	0	27	-2.0	-119.58	271.62	1.64	-117.94
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013075	0	36	-2.0	-124.21	324.62	-0.52	-124.73
COCCOCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013076	0	36	-2.0	-110.59	328.12	-0.16	-110.75
COCCOCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013077	0	34	-2.0	-114.56	320.25	-1.02	-115.58
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250005013078	0	33	-2.0	-118.51	302.65	4.13	-114.38
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250005013079	0	33	-2.0	-102.44	302.64	4.13	-98.31
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013080	0	32	-2.0	-126.94	282.27	3.03	-123.91
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013081	0	35	-2.0	-123.07	295.69	2.74	-120.33
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013082	0	32	-2.0	-112.76	287.20	2.63	-110.13
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013083	0	30	-2.0	-117.03	279.33	1.78	-115.25
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)N=C1	REAL250005013084	0	32	-2.0	-100.88	298.69	2.21	-98.67
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=N1	REAL250005013085	0	32	-2.0	-101.87	298.51	2.34	-99.53
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250005013086	0	36	-2.0	-115.08	308.87	3.59	-111.49
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013087	0	38	-2.0	-125.39	316.26	3.32	-122.07
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013088	0	35	-2.0	-103.39	308.70	3.42	-99.97
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC1	REAL250005013089	0	33	-2.0	-120.98	289.19	3.03	-117.95
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC=CC1	REAL250005013090	0	34	-2.0	-124.60	297.53	3.46	-121.14
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013091	0	38	-2.0	-120.52	309.88	3.40	-117.12
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC1	REAL250005013092	0	33	-2.0	-124.18	295.48	3.24	-120.94
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013093	0	36	-2.0	-120.11	304.63	3.74	-116.37
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCO1	REAL250005013094	0	34	-2.0	-127.57	299.94	1.92	-125.65
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013095	0	33	-2.0	-121.59	292.54	3.17	-118.42
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013096	0	33	-2.0	-121.86	292.12	3.02	-118.84
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC1	REAL250005013097	0	36	-2.0	-124.03	304.06	3.59	-120.44
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013098	0	27	-2.0	-116.72	267.23	2.59	-114.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013099	0	27	-2.0	-101.24	267.22	2.59	-98.65
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013100	0	26	-2.0	-99.64	263.25	0.67	-98.97
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013101	0	26	-2.0	-100.73	263.08	0.80	-99.93
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013102	0	30	-2.0	-112.07	272.69	2.03	-110.04
C=CCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013103	0	32	-2.0	-121.79	276.65	1.78	-120.01
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL250005013104	0	31	-2.0	-99.57	298.23	2.88	-96.69
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL250005013105	0	31	-2.0	-111.01	298.30	2.86	-108.15
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013106	0	28	-2.0	-122.51	262.12	1.92	-120.59
C=CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013107	0	32	-2.0	-116.43	272.04	1.91	-114.52
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005013108	0	34	-2.0	-129.91	290.21	2.78	-127.13
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013109	0	33	-2.0	-122.00	284.24	2.49	-119.51
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013110	0	30	-2.0	-118.30	269.20	2.20	-116.10
C=CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013111	0	33	-2.0	-125.88	292.82	2.75	-123.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005013112	0	30	-2.0	-110.35	288.62	3.24	-107.11
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013113	0	26	-2.0	-105.88	266.67	-0.85	-106.73
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL250005013114	0	36	-2.0	-122.99	304.27	2.68	-120.31
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013115	0	28	-2.0	-126.29	264.51	0.38	-125.91
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013116	0	27	-2.0	-109.32	268.15	0.68	-108.64
C=CCS(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL250005013117	0	34	-2.0	-99.61	306.54	1.25	-98.36
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013118	0	28	-2.0	-103.19	284.03	2.00	-101.19
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013119	0	28	-2.0	-103.57	285.59	2.29	-101.28
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013120	0	30	-2.0	-122.90	268.31	2.16	-120.74
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013121	0	33	-2.0	-115.26	292.09	2.72	-112.54
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013122	0	33	-2.0	-125.63	288.51	1.09	-124.54
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013123	0	36	-2.0	-121.04	307.66	1.06	-119.98
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013124	0	33	-2.0	-111.72	293.43	0.70	-111.02
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013125	0	31	-2.0	-116.06	285.56	-0.16	-116.22
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013126	0	36	-2.0	-102.47	314.93	1.48	-100.99
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005013127	0	34	-2.0	-121.43	292.03	1.07	-120.36
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005013128	0	34	-2.0	-122.04	301.68	1.27	-120.77
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013129	0	34	-2.0	-118.84	293.39	1.38	-117.46
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013130	0	34	-2.0	-121.70	296.61	1.14	-120.56
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013131	0	31	-2.0	-127.39	289.57	1.90	-125.49
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013132	0	34	-2.0	-122.08	308.85	1.84	-120.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013133	0	31	-2.0	-114.16	294.62	1.47	-112.69
CCOC(=O)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013134	0	29	-2.0	-118.00	286.75	0.63	-117.37
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013135	0	34	-2.0	-104.86	316.12	2.27	-102.59
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013136	0	32	-2.0	-120.44	295.42	1.78	-118.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013137	0	32	-2.0	-122.73	302.89	2.07	-120.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013138	0	32	-2.0	-119.92	299.99	2.01	-117.91
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013139	0	32	-2.0	-122.28	299.60	1.86	-120.42
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013140	0	30	-2.0	-122.15	296.77	3.33	-118.82
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013141	0	30	-2.0	-105.50	296.76	3.34	-102.16
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013142	0	29	-2.0	-129.54	276.27	2.26	-127.28
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013143	0	32	-2.0	-123.07	295.55	2.20	-120.87
N#CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013144	0	29	-2.0	-115.46	281.32	1.84	-113.62
N#CCCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013145	0	27	-2.0	-119.88	273.45	0.99	-118.89
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013146	0	29	-2.0	-102.59	292.79	1.41	-101.18
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013147	0	29	-2.0	-104.47	292.63	1.55	-102.92
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013148	0	33	-2.0	-116.77	302.21	2.77	-114.00
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013149	0	35	-2.0	-124.77	310.37	2.52	-122.25
N#CCCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013150	0	32	-2.0	-106.22	302.82	2.62	-103.60
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013151	0	30	-2.0	-121.08	282.12	2.15	-118.93
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013152	0	31	-2.0	-123.81	291.66	2.67	-121.14
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013153	0	35	-2.0	-121.00	305.73	2.52	-118.48
N#CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013154	0	30	-2.0	-123.70	289.56	2.43	-121.27
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013155	0	33	-2.0	-118.62	298.75	2.94	-115.68
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013156	0	31	-2.0	-127.73	294.06	1.12	-126.61
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013157	0	30	-2.0	-119.15	286.18	2.34	-116.81
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013158	0	30	-2.0	-124.49	286.39	2.22	-122.27
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013159	0	33	-2.0	-123.60	297.85	2.90	-120.70
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013160	0	32	-2.0	-117.39	284.73	2.71	-114.68
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005013161	0	35	-2.0	-112.33	298.73	2.67	-109.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013162	0	32	-2.0	-104.40	289.65	2.31	-102.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013163	0	30	-2.0	-108.46	281.78	1.46	-107.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013164	0	35	-2.0	-96.08	311.15	3.09	-92.99
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013165	0	33	-2.0	-113.24	290.45	2.62	-110.62
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013166	0	33	-2.0	-115.63	297.89	2.89	-112.74
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005013167	0	33	-2.0	-113.25	295.02	2.84	-110.41
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013168	0	33	-2.0	-112.97	294.63	2.69	-110.28
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=C(C)O1	REAL250005013169	0	32	-2.0	-124.72	293.47	2.53	-122.19
CC1=CC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C(C)O1	REAL250005013170	0	32	-2.0	-111.82	298.52	1.91	-109.91
CC1=CC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=C(C)O1	REAL250005013171	0	30	-2.0	-115.60	290.65	1.19	-114.41
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013172	0	33	-2.0	-124.28	286.69	1.21	-123.07
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013173	0	36	-2.0	-119.40	300.69	1.18	-118.22
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013174	0	33	-2.0	-110.50	291.61	0.84	-109.66
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013175	0	31	-2.0	-114.72	283.74	-0.01	-114.73
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013176	0	36	-2.0	-101.68	313.11	1.62	-100.06
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250005013177	0	34	-2.0	-120.08	292.16	1.20	-118.88
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250005013178	0	34	-2.0	-120.00	295.30	1.51	-118.49
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013179	0	34	-2.0	-120.19	296.86	1.40	-118.79
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013180	0	34	-2.0	-119.36	296.47	1.26	-118.10
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013181	0	33	-2.0	-132.08	289.51	1.57	-130.51
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013182	0	36	-2.0	-126.59	303.64	1.50	-125.09
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013183	0	33	-2.0	-117.85	294.56	1.15	-116.70
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013184	0	31	-2.0	-122.13	286.69	0.30	-121.83
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013185	0	36	-2.0	-108.29	316.06	1.93	-106.36
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250005013186	0	34	-2.0	-125.76	296.57	1.47	-124.29
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250005013187	0	34	-2.0	-128.68	299.07	1.74	-126.94
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013188	0	34	-2.0	-125.38	300.44	1.51	-123.87
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013189	0	34	-2.0	-126.63	299.55	1.54	-125.09
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250005013190	0	31	-2.0	-127.01	288.66	2.20	-124.81
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250005013191	0	31	-2.0	-113.44	293.71	1.78	-111.66
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250005013192	0	29	-2.0	-117.40	285.84	0.93	-116.47
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250005013193	0	32	-2.0	-121.32	295.70	2.18	-119.14
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250005013194	0	32	-2.0	-122.66	299.55	2.52	-120.14
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250005013195	0	32	-2.0	-119.95	295.89	2.40	-117.55
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250005013196	0	32	-2.0	-122.33	298.78	2.16	-120.17
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013197	0	27	-2.0	-126.62	270.43	-1.91	-128.53
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013198	0	27	-2.0	-109.71	270.41	-1.90	-111.61
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013199	0	26	-2.0	-134.68	250.05	-3.01	-137.69
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013200	0	29	-2.0	-125.65	264.05	-3.04	-128.69
NC(=O)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013201	0	26	-2.0	-120.50	254.98	-3.40	-123.90
NC(=O)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013202	0	24	-2.0	-125.02	247.11	-4.25	-129.27
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013203	0	26	-2.0	-107.12	266.45	-3.82	-110.94
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013204	0	26	-2.0	-108.85	266.28	-3.69	-112.54
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013205	0	30	-2.0	-121.78	275.89	-2.46	-124.24
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013206	0	32	-2.0	-127.98	279.86	-2.71	-130.69
NC(=O)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013207	0	29	-2.0	-111.04	276.48	-2.62	-113.66
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013208	0	27	-2.0	-126.37	255.77	-3.09	-129.46
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013209	0	28	-2.0	-129.08	265.32	-2.57	-131.65
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013210	0	32	-2.0	-126.03	279.39	-2.72	-128.75
NC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013211	0	27	-2.0	-128.76	263.25	-2.81	-131.57
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013212	0	33	-2.0	-131.99	287.44	-2.01	-134.00
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013213	0	30	-2.0	-123.88	272.40	-2.30	-126.18
NC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013214	0	33	-2.0	-128.33	289.87	-1.68	-130.01
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013215	0	26	-2.0	-112.96	269.87	-5.35	-118.31
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013216	0	28	-2.0	-132.71	267.71	-4.11	-136.82
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013217	0	27	-2.0	-118.77	271.35	-3.81	-122.58
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013218	0	27	-2.0	-125.64	260.35	-2.87	-128.51
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013219	0	27	-2.0	-129.57	260.05	-3.02	-132.59
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013220	0	30	-2.0	-128.73	271.51	-2.33	-131.06
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013221	0	33	-2.0	-125.07	295.29	-1.77	-126.84
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005013222	0	30	-2.0	-136.56	282.47	2.65	-133.91
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005013223	0	33	-2.0	-131.04	301.77	2.59	-128.45
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CC1	REAL250005013224	0	30	-2.0	-122.22	287.53	2.23	-119.99
N#CC1(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005013225	0	28	-2.0	-126.48	279.66	1.38	-125.10
N#CC1(CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005013226	0	33	-2.0	-112.04	309.03	3.01	-109.03
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005013227	0	31	-2.0	-127.10	288.33	2.54	-124.56
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL250005013228	0	32	-2.0	-131.95	297.87	3.08	-128.87
N#CC1(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005013229	0	31	-2.0	-127.19	291.19	2.91	-124.28
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005013230	0	31	-2.0	-126.75	292.91	2.76	-123.99
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005013231	0	31	-2.0	-130.19	292.52	2.62	-127.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013232	0	32	-2.0	-118.95	291.09	3.67	-115.28
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013233	0	32	-2.0	-102.68	291.08	3.69	-98.99
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013234	0	31	-2.0	-127.24	270.50	2.56	-124.68
CCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013235	0	34	-2.0	-123.70	289.66	2.53	-121.17
CCC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013236	0	31	-2.0	-112.81	275.42	2.18	-110.63
CCC(C)S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013237	0	29	-2.0	-117.01	267.55	1.32	-115.69
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013238	0	31	-2.0	-100.99	287.12	1.76	-99.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013239	0	31	-2.0	-101.80	286.72	1.88	-99.92
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013240	0	35	-2.0	-115.54	297.30	3.14	-112.40
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013241	0	37	-2.0	-122.12	303.23	3.02	-119.10
CCC(C)S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013242	0	34	-2.0	-103.38	296.92	2.96	-100.42
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013243	0	32	-2.0	-121.18	277.64	2.59	-118.59
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013244	0	33	-2.0	-124.51	285.98	3.01	-121.50
CCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013245	0	37	-2.0	-118.30	295.70	2.99	-115.31
CCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013246	0	32	-2.0	-124.25	283.69	2.75	-121.50
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013247	0	38	-2.0	-123.73	308.10	3.57	-120.16
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013248	0	35	-2.0	-119.78	292.85	3.28	-116.50
CCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013249	0	38	-2.0	-127.74	316.68	3.84	-123.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005013250	0	35	-2.0	-111.18	312.26	4.31	-106.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013251	0	31	-2.0	-107.05	290.53	0.23	-106.82
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013252	0	33	-2.0	-128.02	288.38	1.47	-126.55
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013253	0	32	-2.0	-111.02	292.02	1.77	-109.25
CCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013254	0	32	-2.0	-121.52	281.02	2.72	-118.80
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013255	0	32	-2.0	-122.27	280.63	2.57	-119.70
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013256	0	35	-2.0	-124.84	293.84	3.11	-121.73
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013257	0	38	-2.0	-115.99	315.20	3.77	-112.22
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013258	0	31	-2.0	-127.87	286.99	2.10	-125.77
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013259	0	34	-2.0	-122.55	306.29	2.03	-120.52
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013260	0	31	-2.0	-114.43	292.05	1.68	-112.75
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013261	0	29	-2.0	-118.70	284.75	0.65	-118.05
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013262	0	34	-2.0	-105.32	314.13	2.28	-103.04
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013263	0	32	-2.0	-120.07	294.63	1.89	-118.18
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013264	0	32	-2.0	-123.35	300.87	2.08	-121.27
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013265	0	32	-2.0	-120.05	297.42	2.21	-117.84
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013266	0	32	-2.0	-122.77	297.03	2.08	-120.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=C1	REAL250005013267	0	35	-2.0	-127.38	313.37	4.38	-123.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1	REAL250005013268	0	35	-2.0	-113.58	318.43	3.77	-109.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013269	0	29	-2.0	-118.22	270.68	0.60	-117.62
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250005013270	0	32	-2.0	-114.42	284.81	0.37	-114.05
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013271	0	29	-2.0	-105.91	275.73	-0.02	-105.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013272	0	27	-2.0	-109.61	267.86	-0.75	-110.36
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013273	0	32	-2.0	-97.92	297.23	0.76	-97.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013274	0	30	-2.0	-115.23	276.58	0.26	-114.97
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013275	0	31	-2.0	-117.44	287.48	0.71	-116.73
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013276	0	30	-2.0	-116.19	280.24	0.56	-115.63
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250005013277	0	30	-2.0	-113.55	277.96	0.59	-112.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013278	0	30	-2.0	-113.02	279.71	0.39	-112.63
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013279	0	35	-2.0	-124.69	310.59	1.60	-123.09
COCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013280	0	38	-2.0	-121.59	329.87	1.54	-120.05
COCCCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013281	0	35	-2.0	-111.07	315.64	1.17	-109.90
COCCCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013282	0	33	-2.0	-115.29	307.77	0.32	-114.97
COCCCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013283	0	38	-2.0	-101.98	337.14	1.96	-100.02
COCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013284	0	36	-2.0	-119.76	316.43	1.48	-118.28
COCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013285	0	36	-2.0	-119.63	321.45	1.92	-117.71
COCCCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013286	0	36	-2.0	-119.55	321.00	1.71	-117.84
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013287	0	36	-2.0	-120.02	320.62	1.56	-118.46
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005013288	0	33	-2.0	-134.14	298.51	3.12	-131.02
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CCC1	REAL250005013289	0	33	-2.0	-119.92	303.56	2.69	-117.23
N#CC1(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])CCC1	REAL250005013290	0	31	-2.0	-124.48	295.69	1.84	-122.64
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=C1	REAL250005013291	0	35	-2.0	-128.61	315.36	4.63	-123.98
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013292	0	35	-2.0	-114.53	320.29	4.23	-110.30
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250005013293	0	27	-2.0	-119.83	272.87	0.04	-119.79
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250005013294	0	27	-2.0	-105.70	272.85	0.05	-105.65
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013295	0	26	-2.0	-128.58	252.37	-0.82	-129.40
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013296	0	29	-2.0	-129.51	271.65	-1.04	-130.55
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013297	0	26	-2.0	-115.49	257.42	-1.43	-116.92
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013298	0	24	-2.0	-119.56	249.55	-2.16	-121.72
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1	REAL250005013299	0	26	-2.0	-105.12	268.90	-1.87	-106.99
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250005013300	0	26	-2.0	-105.54	268.73	-1.73	-107.27
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250005013301	0	30	-2.0	-119.41	278.42	-0.45	-119.86
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013302	0	32	-2.0	-129.83	282.30	-0.75	-130.58
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013303	0	29	-2.0	-107.30	278.92	-0.65	-107.95
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250005013304	0	27	-2.0	-129.48	258.38	-1.15	-130.63
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC=CC1	REAL250005013305	0	28	-2.0	-131.94	267.93	-0.62	-132.56
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013306	0	32	-2.0	-124.78	280.10	-0.59	-125.37
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250005013307	0	27	-2.0	-128.11	263.23	-0.68	-128.79
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013308	0	30	-2.0	-127.52	280.35	-0.41	-127.93
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCO1	REAL250005013309	0	28	-2.0	-134.32	269.59	-2.10	-136.42
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013310	0	27	-2.0	-112.22	273.96	-1.88	-114.10
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013311	0	27	-2.0	-129.48	262.96	-0.93	-130.41
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013312	0	27	-2.0	-125.62	262.54	-1.06	-126.68
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250005013313	0	30	-2.0	-131.96	275.78	-0.53	-132.49
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250005013314	0	28	-2.0	-136.08	271.55	1.13	-134.95
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250005013315	0	28	-2.0	-121.77	276.60	0.52	-121.25
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250005013316	0	26	-2.0	-125.78	268.73	-0.21	-125.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=N1	REAL250005013317	0	31	-2.0	-123.62	287.23	1.73	-121.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=N1	REAL250005013318	0	31	-2.0	-110.56	292.15	1.15	-109.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=N1	REAL250005013319	0	29	-2.0	-114.30	284.28	0.42	-113.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C=N1	REAL250005013320	0	32	-2.0	-122.81	292.94	1.45	-121.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C=N1	REAL250005013321	0	32	-2.0	-123.29	301.37	1.77	-121.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)C=N1	REAL250005013322	0	32	-2.0	-121.00	297.51	1.68	-119.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C=N1	REAL250005013323	0	32	-2.0	-119.00	297.14	1.55	-117.45
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])S1	REAL250005013324	0	28	-2.0	-121.95	279.02	0.79	-121.16
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])S1	REAL250005013325	0	28	-2.0	-109.04	284.07	0.17	-108.87
CC1=NC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])S1	REAL250005013326	0	26	-2.0	-112.81	276.20	-0.55	-113.36
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250005013327	0	30	-2.0	-119.92	280.47	3.45	-116.47
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250005013328	0	30	-2.0	-103.67	280.47	3.46	-100.21
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013329	0	32	-2.0	-125.17	279.05	2.33	-122.84
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013330	0	27	-2.0	-118.13	256.95	1.12	-117.01
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=C1	REAL250005013331	0	29	-2.0	-102.01	276.50	1.53	-100.48
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250005013332	0	29	-2.0	-102.84	276.33	1.66	-101.18
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250005013333	0	33	-2.0	-117.11	285.39	2.93	-114.18
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013334	0	35	-2.0	-124.91	289.70	2.65	-122.26
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013335	0	32	-2.0	-104.58	286.32	2.75	-101.83
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250005013336	0	30	-2.0	-123.57	265.56	2.28	-121.29
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC=CC1	REAL250005013337	0	31	-2.0	-126.29	275.10	2.79	-123.50
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013338	0	35	-2.0	-120.16	285.09	2.78	-117.38
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC1	REAL250005013339	0	30	-2.0	-124.71	269.26	2.57	-122.14
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250005013340	0	36	-2.0	-103.99	305.36	3.58	-100.41
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013341	0	33	-2.0	-124.14	287.95	2.94	-121.20
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCC1	REAL250005013342	0	36	-2.0	-126.25	299.80	3.66	-122.59
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250005013343	0	33	-2.0	-112.66	301.87	4.10	-108.56
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250005013344	0	29	-2.0	-108.11	279.91	0.01	-108.10
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCO1	REAL250005013345	0	31	-2.0	-129.50	277.55	1.27	-128.23
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013346	0	30	-2.0	-111.79	281.40	1.54	-110.25
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013347	0	30	-2.0	-121.09	267.13	2.58	-118.51
O=C([O-])C=CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CO1	REAL250005013348	0	31	-2.0	-105.22	297.28	2.86	-102.36
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013349	0	30	-2.0	-123.20	269.86	2.34	-120.86
O=C(C=CC1=CC=C(C(=O)[O-])O1)[N-]S(=O)(=O)C1CCC1	REAL250005013350	0	31	-2.0	-105.49	298.84	3.16	-102.33
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250005013351	0	33	-2.0	-126.60	282.96	2.89	-123.71
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250005013352	0	36	-2.0	-117.21	304.60	3.57	-113.64
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])S1	REAL250005013353	0	27	-2.0	-123.06	273.80	-0.47	-123.53
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])S1	REAL250005013354	0	27	-2.0	-110.67	278.72	-1.05	-111.72
CC1=NN=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])S1	REAL250005013355	0	25	-2.0	-114.37	270.85	-1.77	-116.14
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013356	0	35	-2.0	-127.70	296.27	4.94	-122.76
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013357	0	35	-2.0	-113.75	305.79	4.46	-109.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013358	0	28	-2.0	-118.57	282.02	3.51	-115.06
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013359	0	28	-2.0	-103.13	282.01	3.51	-99.62
CC#CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013360	0	30	-2.0	-121.30	275.65	2.37	-118.93
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013361	0	27	-2.0	-101.53	278.05	1.59	-99.94
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013362	0	27	-2.0	-102.75	277.88	1.72	-101.03
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013363	0	31	-2.0	-114.15	287.49	2.95	-111.20
CC#CCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013364	0	33	-2.0	-122.74	294.39	2.86	-119.88
CC#CCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013365	0	30	-2.0	-104.30	288.07	2.80	-101.50
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013366	0	28	-2.0	-122.34	267.37	2.33	-120.01
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013367	0	29	-2.0	-124.95	276.91	2.84	-122.11
CC#CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013368	0	33	-2.0	-121.92	290.99	2.69	-119.23
CC#CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013369	0	28	-2.0	-124.63	274.84	2.60	-122.03
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005013370	0	35	-2.0	-131.41	305.01	3.70	-127.71
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013371	0	34	-2.0	-124.18	299.03	3.41	-120.77
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013372	0	31	-2.0	-120.61	284.00	3.12	-117.49
CC#CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013373	0	34	-2.0	-127.47	307.61	3.67	-123.80
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005013374	0	31	-2.0	-112.39	303.41	4.16	-108.23
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013375	0	27	-2.0	-107.68	281.46	0.07	-107.61
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013376	0	29	-2.0	-127.94	279.31	1.30	-126.64
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013377	0	28	-2.0	-110.97	282.95	1.60	-109.37
CC#CCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013378	0	28	-2.0	-122.09	271.93	2.55	-119.54
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013379	0	29	-2.0	-105.23	298.82	2.92	-102.31
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013380	0	28	-2.0	-122.14	271.55	2.40	-119.74
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013381	0	29	-2.0	-105.51	300.39	3.21	-102.30
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013382	0	31	-2.0	-124.64	283.10	3.08	-121.56
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013383	0	34	-2.0	-117.21	306.89	3.64	-113.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013384	0	28	-2.0	-115.28	281.70	3.34	-111.94
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013385	0	28	-2.0	-100.15	281.68	3.34	-96.81
C#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013386	0	30	-2.0	-120.51	280.48	2.21	-118.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013387	0	27	-2.0	-98.63	277.72	1.42	-97.21
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013388	0	27	-2.0	-99.74	277.55	1.55	-98.19
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013389	0	31	-2.0	-112.83	286.82	2.82	-110.01
C#CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013390	0	33	-2.0	-122.34	295.30	2.53	-119.81
C#CCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013391	0	30	-2.0	-101.08	287.75	2.63	-98.45
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013392	0	28	-2.0	-119.06	267.05	2.15	-116.91
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013393	0	29	-2.0	-121.74	276.59	2.67	-119.07
C#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013394	0	33	-2.0	-117.77	288.93	2.61	-115.16
C#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013395	0	28	-2.0	-121.46	274.49	2.43	-119.03
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005013396	0	35	-2.0	-128.25	304.68	3.53	-124.72
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013397	0	34	-2.0	-120.50	298.71	3.24	-117.26
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013398	0	31	-2.0	-117.42	283.67	2.95	-114.47
C#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013399	0	34	-2.0	-124.32	307.29	3.50	-120.82
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005013400	0	31	-2.0	-109.31	303.09	3.99	-105.32
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013401	0	27	-2.0	-104.82	281.14	-0.11	-104.93
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013402	0	29	-2.0	-124.73	278.98	1.13	-123.60
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013403	0	28	-2.0	-108.00	282.62	1.43	-106.57
C#CCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013404	0	28	-2.0	-118.85	271.60	2.38	-116.47
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013405	0	29	-2.0	-101.99	298.50	2.75	-99.24
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013406	0	28	-2.0	-119.38	271.32	2.23	-117.15
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013407	0	29	-2.0	-102.53	300.07	3.04	-99.49
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013408	0	31	-2.0	-121.40	282.78	2.91	-118.49
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013409	0	34	-2.0	-113.90	306.56	3.48	-110.42
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250005013410	0	31	-2.0	-131.43	288.94	2.11	-129.32
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250005013411	0	31	-2.0	-117.41	293.87	1.72	-115.69
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250005013412	0	29	-2.0	-121.21	286.00	0.87	-120.34
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250005013413	0	32	-2.0	-129.19	294.66	2.03	-127.16
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250005013414	0	32	-2.0	-129.84	303.09	2.35	-127.49
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250005013415	0	32	-2.0	-126.14	298.72	2.23	-123.91
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250005013416	0	32	-2.0	-125.94	298.85	2.11	-123.83
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250005013417	0	28	-2.0	-119.13	275.10	1.36	-117.77
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250005013418	0	28	-2.0	-105.45	278.60	1.72	-103.73
O=C([O-])COCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250005013419	0	26	-2.0	-109.56	270.73	0.87	-108.69
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C(N)=NO1	REAL250005013420	0	30	-2.0	-114.47	276.93	0.35	-114.12
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C(N)=NO1	REAL250005013421	0	30	-2.0	-102.88	281.99	-0.26	-103.14
CC1=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C(N)=NO1	REAL250005013422	0	28	-2.0	-106.38	274.11	-0.99	-107.37
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013423	0	35	-2.0	-128.32	309.62	4.53	-123.79
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013424	0	35	-2.0	-114.24	314.55	4.14	-110.10
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])SC=C1	REAL250005013425	0	29	-2.0	-128.48	281.22	2.62	-125.86
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])SC=C1	REAL250005013426	0	29	-2.0	-114.54	286.30	1.98	-112.56
CC1=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])SC=C1	REAL250005013427	0	27	-2.0	-118.43	278.43	1.26	-117.17
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013428	0	27	-2.0	-111.79	275.27	2.55	-109.24
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013429	0	27	-2.0	-97.61	275.26	2.56	-95.05
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013430	0	29	-2.0	-116.14	274.05	1.43	-114.71
N#CCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013431	0	24	-2.0	-110.60	251.95	0.21	-110.39
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013432	0	26	-2.0	-95.88	271.30	0.64	-95.24
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013433	0	26	-2.0	-97.46	271.13	0.77	-96.69
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013434	0	30	-2.0	-109.05	280.40	2.04	-107.01
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013435	0	32	-2.0	-114.22	287.63	1.91	-112.31
N#CCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013436	0	29	-2.0	-98.03	281.32	1.84	-96.19
N#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013437	0	27	-2.0	-114.15	260.62	1.37	-112.78
N#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013438	0	28	-2.0	-116.80	270.16	1.89	-114.91
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013439	0	32	-2.0	-112.70	282.50	1.82	-110.88
N#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013440	0	27	-2.0	-114.02	265.63	1.81	-112.21
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013441	0	33	-2.0	-115.23	292.28	2.45	-112.78
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013442	0	30	-2.0	-112.48	277.25	2.16	-110.32
N#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013443	0	33	-2.0	-119.49	300.86	2.72	-116.77
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250005013444	0	30	-2.0	-106.05	296.66	3.21	-102.84
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013445	0	26	-2.0	-101.94	274.71	-0.89	-102.83
N#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013446	0	28	-2.0	-120.11	272.56	0.35	-119.76
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013447	0	27	-2.0	-105.77	276.20	0.65	-105.12
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013448	0	27	-2.0	-114.06	265.18	1.59	-112.47
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013449	0	28	-2.0	-99.34	292.07	1.96	-97.38
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013450	0	27	-2.0	-115.20	264.89	1.44	-113.76
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013451	0	28	-2.0	-99.87	293.64	2.26	-97.61
N#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013452	0	30	-2.0	-116.32	276.35	2.13	-114.19
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013453	0	33	-2.0	-110.13	300.13	2.69	-107.44
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250005013454	0	36	-2.0	-128.08	303.86	1.99	-126.09
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250005013455	0	36	-2.0	-114.03	308.91	1.57	-112.46
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250005013456	0	34	-2.0	-118.30	301.04	0.72	-117.58
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013457	0	31	-2.0	-122.32	289.37	1.79	-120.53
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013458	0	34	-2.0	-118.33	303.50	1.73	-116.60
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013459	0	31	-2.0	-109.36	294.43	1.37	-107.99
COC(=O)CCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013460	0	29	-2.0	-113.14	286.56	0.52	-112.62
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013461	0	34	-2.0	-100.96	315.93	2.15	-98.81
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013462	0	32	-2.0	-119.31	295.23	1.68	-117.63
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013463	0	32	-2.0	-119.07	300.24	2.12	-116.95
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013464	0	32	-2.0	-119.41	299.79	1.90	-117.51
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013465	0	32	-2.0	-118.43	299.50	1.75	-116.68
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL250005013466	0	30	-2.0	-119.71	282.70	3.74	-115.97
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL250005013467	0	30	-2.0	-103.50	282.68	3.74	-99.76
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013468	0	32	-2.0	-125.00	275.76	2.36	-122.64
CC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005013469	0	27	-2.0	-117.96	259.37	1.39	-116.57
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL250005013470	0	29	-2.0	-101.81	278.72	1.82	-99.99
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL250005013471	0	29	-2.0	-102.64	278.55	1.95	-100.69
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL250005013472	0	33	-2.0	-116.88	287.86	3.21	-113.67
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013473	0	35	-2.0	-124.65	292.12	2.93	-121.72
CC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005013474	0	32	-2.0	-104.43	288.74	3.03	-101.40
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005013475	0	30	-2.0	-122.29	267.30	2.68	-119.61
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL250005013476	0	31	-2.0	-125.38	278.96	2.98	-122.40
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013477	0	35	-2.0	-123.72	291.65	2.92	-120.80
CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005013478	0	30	-2.0	-123.08	273.10	2.98	-120.10
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL250005013479	0	36	-2.0	-103.76	307.56	3.87	-99.89
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013480	0	33	-2.0	-123.68	287.82	3.27	-120.41
CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CCCC2)CC1	REAL250005013481	0	36	-2.0	-129.37	307.13	3.88	-125.49
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250005013482	0	33	-2.0	-112.49	304.09	4.39	-108.10
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC(=O)[O-])N=N2)CC1	REAL250005013483	0	29	-2.0	-108.08	282.14	0.29	-107.79
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)CC1	REAL250005013484	0	31	-2.0	-129.73	279.96	1.54	-128.19
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013485	0	30	-2.0	-111.51	280.49	1.69	-109.82
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013486	0	30	-2.0	-121.59	272.14	2.75	-118.84
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C=CC(=O)[O-])=C2)CC1	REAL250005013487	0	31	-2.0	-104.88	299.50	3.14	-101.74
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005013488	0	30	-2.0	-123.19	272.23	2.63	-120.56
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL250005013489	0	31	-2.0	-105.30	301.06	3.46	-101.84
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL250005013490	0	33	-2.0	-126.00	285.43	3.17	-122.83
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)CC1	REAL250005013491	0	36	-2.0	-117.17	307.03	3.85	-113.32
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013492	0	32	-2.0	-124.06	295.71	1.26	-122.80
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013493	0	32	-2.0	-111.35	300.76	0.64	-110.71
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013494	0	30	-2.0	-115.22	292.89	-0.08	-115.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=C1	REAL250005013495	0	35	-2.0	-128.42	315.36	4.64	-123.78
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1	REAL250005013496	0	35	-2.0	-114.40	320.29	4.24	-110.16
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2COC2)=C1	REAL250005013497	0	28	-2.0	-113.75	271.13	0.66	-113.09
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2COC2)C=C1	REAL250005013498	0	28	-2.0	-98.43	271.11	0.67	-97.76
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013499	0	27	-2.0	-121.46	250.40	-0.39	-121.85
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013500	0	30	-2.0	-114.67	264.52	-0.46	-115.13
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1COC1	REAL250005013501	0	27	-2.0	-107.97	255.46	-0.82	-108.79
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1COC1	REAL250005013502	0	25	-2.0	-112.20	247.59	-1.67	-113.87
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2COC2)N=C1	REAL250005013503	0	27	-2.0	-96.52	267.15	-1.26	-97.78
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2COC2)C=N1	REAL250005013504	0	27	-2.0	-97.97	266.98	-1.12	-99.09
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2COC2)C1	REAL250005013505	0	31	-2.0	-109.08	276.46	0.10	-108.98
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013506	0	33	-2.0	-119.66	284.52	-0.14	-119.80
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1COC1	REAL250005013507	0	30	-2.0	-99.18	276.96	-0.04	-99.22
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2COC2)CCC1	REAL250005013508	0	28	-2.0	-115.64	257.14	-0.37	-116.01
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2COC2)CC=CC1	REAL250005013509	0	29	-2.0	-118.31	265.39	0.04	-118.27
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013510	0	33	-2.0	-114.28	278.15	-0.06	-114.34
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1COC1)C1CC1	REAL250005013511	0	28	-2.0	-115.30	261.51	-0.08	-115.38
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)C2COC2)CC1	REAL250005013512	0	34	-2.0	-119.72	289.45	0.60	-119.12
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013513	0	31	-2.0	-113.74	272.87	0.28	-113.46
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1COC1)C1CCCC1	REAL250005013514	0	34	-2.0	-117.77	292.25	0.82	-116.95
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2COC2)=C1	REAL250005013515	0	31	-2.0	-106.62	292.51	1.32	-105.30
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)C2COC2)N=N1	REAL250005013516	0	27	-2.0	-102.66	270.57	-2.78	-105.44
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2COC2)CCCO1	REAL250005013517	0	29	-2.0	-122.02	268.40	-1.55	-123.57
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013518	0	28	-2.0	-106.73	271.94	-1.24	-107.97
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013519	0	28	-2.0	-114.63	260.59	-0.26	-114.89
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013520	0	28	-2.0	-117.17	260.62	-0.45	-117.62
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2COC2)CCCC1	REAL250005013521	0	31	-2.0	-118.42	273.25	0.13	-118.29
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2COC2)C1	REAL250005013522	0	34	-2.0	-111.34	295.34	0.77	-110.57
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])CC1	REAL250005013523	0	33	-2.0	-128.37	297.32	3.78	-124.59
C=CCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)CC1	REAL250005013524	0	36	-2.0	-123.07	311.40	3.71	-119.36
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CC1	REAL250005013525	0	33	-2.0	-114.11	302.33	3.35	-110.76
C=CCC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005013526	0	31	-2.0	-118.46	294.46	2.50	-115.96
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005013527	0	36	-2.0	-104.55	323.83	4.13	-100.42
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005013528	0	34	-2.0	-126.94	303.05	3.60	-123.34
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL250005013529	0	35	-2.0	-124.15	299.26	5.03	-119.12
C=CCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005013530	0	34	-2.0	-126.13	303.48	4.84	-121.29
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)CC1	REAL250005013531	0	34	-2.0	-118.47	290.03	4.48	-113.99
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005013532	0	34	-2.0	-122.90	297.17	4.53	-118.37
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])CC1	REAL250005013533	0	33	-2.0	-133.35	288.79	2.51	-130.84
COCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)CC1	REAL250005013534	0	36	-2.0	-127.49	306.38	2.56	-124.93
COCC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CC1	REAL250005013535	0	33	-2.0	-118.46	297.30	2.20	-116.26
COCC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005013536	0	31	-2.0	-122.85	289.43	1.35	-121.50
COCC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005013537	0	36	-2.0	-108.47	318.80	2.98	-105.49
COCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005013538	0	34	-2.0	-124.90	293.48	2.50	-122.40
COCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005013539	0	34	-2.0	-124.65	295.65	3.18	-121.47
COCC1(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)CC1	REAL250005013540	0	34	-2.0	-127.47	302.66	2.73	-124.74
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005013541	0	34	-2.0	-128.00	302.28	2.59	-125.41
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=NN1C	REAL250005013542	0	32	-2.0	-124.94	291.26	1.14	-123.80
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=NN1C	REAL250005013543	0	32	-2.0	-112.08	296.19	0.58	-111.50
CC1=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=NN1C	REAL250005013544	0	30	-2.0	-115.91	288.32	-0.15	-116.06
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005013545	0	29	-2.0	-116.68	286.36	1.54	-115.14
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013546	0	29	-2.0	-104.09	291.41	0.93	-103.16
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=C1	REAL250005013547	0	27	-2.0	-107.92	283.53	0.20	-107.72
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])N(C)N=C1	REAL250005013548	0	32	-2.0	-118.08	287.49	1.37	-116.71
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])N(C)N=C1	REAL250005013549	0	32	-2.0	-105.81	292.41	0.79	-105.02
CC1=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])N(C)N=C1	REAL250005013550	0	30	-2.0	-109.59	284.54	0.07	-109.52
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL250005013551	0	33	-2.0	-120.92	302.73	4.36	-116.56
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL250005013552	0	33	-2.0	-104.73	303.48	4.45	-100.28
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])CC1	REAL250005013553	0	32	-2.0	-130.01	282.99	3.37	-126.64
CCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)CC1	REAL250005013554	0	35	-2.0	-124.63	296.57	3.31	-121.32
CCC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CC1	REAL250005013555	0	32	-2.0	-115.46	288.06	2.95	-112.51
CCC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005013556	0	30	-2.0	-119.83	280.19	2.10	-117.73
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL250005013557	0	32	-2.0	-103.58	299.46	2.30	-101.28
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL250005013558	0	32	-2.0	-103.68	298.59	2.59	-101.09
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL250005013559	0	36	-2.0	-117.77	309.72	3.90	-113.87
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005013560	0	38	-2.0	-126.73	312.37	3.65	-123.08
CCC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005013561	0	35	-2.0	-105.68	309.56	3.73	-101.95
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005013562	0	33	-2.0	-124.83	288.72	3.28	-121.55
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL250005013563	0	34	-2.0	-127.05	299.74	3.70	-123.35
CCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)CC1	REAL250005013564	0	38	-2.0	-124.02	310.17	3.71	-120.31
CCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005013565	0	33	-2.0	-127.44	295.54	3.48	-123.96
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC2(C)C)CC1	REAL250005013566	0	36	-2.0	-125.38	308.63	3.97	-121.41
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)CC1	REAL250005013567	0	34	-2.0	-132.12	300.78	2.24	-129.88
CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)CC1	REAL250005013568	0	33	-2.0	-125.84	293.34	3.25	-122.59
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005013569	0	33	-2.0	-124.54	292.26	3.26	-121.28
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL250005013570	0	36	-2.0	-127.43	305.47	3.80	-123.63
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250005013571	0	36	-2.0	-130.92	297.11	4.04	-126.88
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250005013572	0	36	-2.0	-116.06	302.04	3.64	-112.42
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250005013573	0	34	-2.0	-120.42	294.17	2.79	-117.63
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005013574	0	34	-2.0	-132.82	291.69	1.54	-131.28
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005013575	0	34	-2.0	-111.06	288.92	1.18	-109.88
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005013576	0	32	-2.0	-115.24	281.05	0.33	-114.91
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005013577	0	38	-2.0	-125.32	320.52	4.39	-120.93
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005013578	0	38	-2.0	-111.43	325.58	3.97	-107.46
O=C([O-])COCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005013579	0	36	-2.0	-115.62	317.71	3.12	-112.50
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250005013580	0	28	-2.0	-123.11	272.87	1.10	-122.01
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250005013581	0	28	-2.0	-109.88	277.79	0.52	-109.36
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250005013582	0	26	-2.0	-113.76	269.92	-0.21	-113.97
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=C1	REAL250005013583	0	29	-2.0	-134.72	274.67	2.06	-132.66
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250005013584	0	32	-2.0	-133.25	288.79	1.83	-131.42
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013585	0	29	-2.0	-120.95	279.72	1.44	-119.51
CN1C=NC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=C1	REAL250005013586	0	27	-2.0	-124.78	271.85	0.72	-124.06
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])=C1	REAL250005013587	0	32	-2.0	-112.81	301.22	2.22	-110.59
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)=C1	REAL250005013588	0	30	-2.0	-134.86	280.37	1.74	-133.12
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL250005013589	0	31	-2.0	-138.85	290.06	2.26	-136.59
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)=C1	REAL250005013590	0	30	-2.0	-134.50	285.36	2.20	-132.30
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250005013591	0	30	-2.0	-131.23	284.92	1.96	-129.27
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])=C1	REAL250005013592	0	30	-2.0	-131.42	284.68	1.82	-129.60
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=CN1C	REAL250005013593	0	32	-2.0	-135.59	294.01	1.85	-133.74
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=CN1C	REAL250005013594	0	32	-2.0	-122.21	299.06	1.24	-120.97
CC1=NC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=CN1C	REAL250005013595	0	30	-2.0	-126.12	291.19	0.51	-125.61
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013596	0	30	-2.0	-127.32	276.62	2.35	-124.97
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005013597	0	33	-2.0	-128.06	295.76	2.16	-125.90
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013598	0	30	-2.0	-113.93	281.54	1.77	-112.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013599	0	28	-2.0	-117.56	273.67	1.04	-116.52
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013600	0	33	-2.0	-105.42	303.04	2.55	-102.87
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013601	0	31	-2.0	-122.45	279.99	2.18	-120.27
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013602	0	32	-2.0	-124.93	289.52	2.71	-122.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013603	0	31	-2.0	-123.37	283.68	2.48	-120.89
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005013604	0	31	-2.0	-121.91	284.06	2.40	-119.51
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013605	0	31	-2.0	-120.55	284.10	2.26	-118.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013606	0	31	-2.0	-124.23	281.05	2.06	-122.17
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013607	0	31	-2.0	-111.05	285.97	1.49	-109.56
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013608	0	29	-2.0	-114.81	278.10	0.76	-114.05
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013609	0	32	-2.0	-118.32	286.57	1.79	-116.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013610	0	32	-2.0	-122.75	290.91	1.89	-120.86
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013611	0	32	-2.0	-118.70	291.78	1.83	-116.87
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013612	0	32	-2.0	-118.72	291.39	1.70	-117.02
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013613	0	27	-2.0	-127.78	261.50	-0.06	-127.84
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013614	0	30	-2.0	-129.79	280.66	-0.24	-130.03
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013615	0	27	-2.0	-114.85	266.43	-0.63	-115.48
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013616	0	25	-2.0	-118.67	258.56	-1.36	-120.03
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=N2)C1	REAL250005013617	0	31	-2.0	-119.50	287.41	0.36	-119.14
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013618	0	30	-2.0	-106.75	287.92	0.15	-106.60
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=N2)CCC1	REAL250005013619	0	28	-2.0	-128.19	267.87	-0.17	-128.36
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=N2)CC=CC1	REAL250005013620	0	29	-2.0	-126.13	276.74	0.21	-125.92
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=CN=N1)C1CC1	REAL250005013621	0	28	-2.0	-130.56	274.66	-0.02	-130.58
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013622	0	31	-2.0	-128.83	289.34	0.40	-128.43
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013623	0	28	-2.0	-131.61	272.55	-0.15	-131.76
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013624	0	28	-2.0	-122.50	271.41	-0.25	-122.75
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=N2)CCCC1	REAL250005013625	0	31	-2.0	-131.62	284.61	0.29	-131.33
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013626	0	38	-2.0	-125.97	316.91	2.35	-123.62
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013627	0	38	-2.0	-111.92	321.96	1.92	-110.00
COCC(C)(C)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013628	0	36	-2.0	-116.20	314.09	1.07	-115.13
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005013629	0	34	-2.0	-129.25	289.37	4.00	-125.25
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005013630	0	34	-2.0	-116.28	293.77	3.56	-112.72
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005013631	0	32	-2.0	-120.65	285.90	2.71	-117.94
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005013632	0	35	-2.0	-123.75	294.46	4.01	-119.74
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005013633	0	35	-2.0	-128.01	303.64	4.19	-123.82
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005013634	0	35	-2.0	-125.10	299.09	4.09	-121.01
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005013635	0	35	-2.0	-123.97	299.14	4.01	-119.96
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC2)=C1	REAL250005013636	0	27	-2.0	-117.82	263.87	2.88	-114.94
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC2)C=C1	REAL250005013637	0	27	-2.0	-102.26	263.85	2.88	-99.38
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC2)N=C1	REAL250005013638	0	26	-2.0	-100.94	259.89	0.97	-99.97
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC2)C=N1	REAL250005013639	0	26	-2.0	-101.73	259.73	1.10	-100.63
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC2)C1	REAL250005013640	0	30	-2.0	-114.84	270.05	2.37	-112.47
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC1	REAL250005013641	0	32	-2.0	-125.95	277.47	2.07	-123.88
O=C([O-])COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC2)C=C1	REAL250005013642	0	31	-2.0	-100.75	294.86	3.17	-97.58
O=C([O-])COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC2)=C1	REAL250005013643	0	31	-2.0	-112.07	294.94	3.16	-108.91
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CC2)CC=CC1	REAL250005013644	0	28	-2.0	-124.24	260.13	2.13	-122.11
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC1	REAL250005013645	0	32	-2.0	-121.31	271.10	2.14	-119.17
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CC2)CC2CCC1C2	REAL250005013646	0	34	-2.0	-131.00	286.21	3.03	-127.97
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)C2CC2)CC1	REAL250005013647	0	33	-2.0	-102.71	288.72	3.03	-99.68
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC1	REAL250005013648	0	30	-2.0	-120.35	265.83	2.49	-117.86
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CC1)C1CCCC1	REAL250005013649	0	33	-2.0	-126.05	283.34	3.01	-123.04
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2CC2)=C1	REAL250005013650	0	30	-2.0	-111.92	285.26	3.54	-108.38
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)C2CC2)N=N1	REAL250005013651	0	26	-2.0	-107.21	263.31	-0.56	-107.77
CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC1	REAL250005013652	0	36	-2.0	-126.31	298.09	3.12	-123.19
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CC2)CCCO1	REAL250005013653	0	28	-2.0	-127.87	261.16	0.69	-127.18
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1CC1	REAL250005013654	0	27	-2.0	-110.13	264.79	0.98	-109.15
O=C([O-])CCC1CC(C(=O)[N-]S(=O)(=O)C2CC2)CO1	REAL250005013655	0	34	-2.0	-101.29	303.03	1.48	-99.81
O=C([O-])C=CC1=CC(C(=O)[N-]S(=O)(=O)C2CC2)=CO1	REAL250005013656	0	28	-2.0	-104.06	280.67	2.29	-101.77
O=C(C=CC1=CC=C(C(=O)[O-])O1)[N-]S(=O)(=O)C1CC1	REAL250005013657	0	28	-2.0	-104.83	282.23	2.60	-102.23
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CC2)CCCC1	REAL250005013658	0	30	-2.0	-124.59	266.59	2.31	-122.28
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC2)C1	REAL250005013659	0	33	-2.0	-116.51	288.74	3.03	-113.48
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250005013660	0	26	-2.0	-120.43	265.13	2.35	-118.08
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250005013661	0	26	-2.0	-104.20	265.12	2.36	-101.84
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013662	0	25	-2.0	-128.22	244.63	1.28	-126.94
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013663	0	28	-2.0	-118.37	256.15	1.29	-117.08
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013664	0	25	-2.0	-114.44	249.68	0.86	-113.58
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013665	0	23	-2.0	-118.96	241.81	0.01	-118.95
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C1	REAL250005013666	0	25	-2.0	-101.98	261.15	0.43	-101.55
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250005013667	0	25	-2.0	-103.53	260.99	0.57	-102.96
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250005013668	0	29	-2.0	-115.49	270.57	1.79	-113.70
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013669	0	31	-2.0	-121.78	277.49	1.71	-120.07
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013670	0	28	-2.0	-105.28	271.18	1.64	-103.64
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250005013671	0	26	-2.0	-121.41	250.48	1.17	-120.24
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC=CC1	REAL250005013672	0	27	-2.0	-124.00	260.02	1.68	-122.32
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013673	0	31	-2.0	-117.70	269.95	1.67	-116.03
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250005013674	0	26	-2.0	-123.85	257.94	1.45	-122.40
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250005013675	0	32	-2.0	-125.25	282.14	2.26	-122.99
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013676	0	29	-2.0	-119.22	267.11	1.96	-117.26
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCC1	REAL250005013677	0	32	-2.0	-123.33	284.58	2.58	-120.75
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250005013678	0	25	-2.0	-107.99	264.57	-1.09	-109.08
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCO1	REAL250005013679	0	27	-2.0	-127.53	262.41	0.14	-127.39
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013680	0	26	-2.0	-113.01	266.06	0.45	-112.56
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013681	0	26	-2.0	-120.99	255.04	1.39	-119.60
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013682	0	26	-2.0	-123.75	254.75	1.24	-122.51
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250005013683	0	29	-2.0	-123.88	266.21	1.93	-121.95
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250005013684	0	32	-2.0	-118.82	290.00	2.48	-116.34
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013685	0	36	-2.0	-125.38	318.19	-0.10	-125.48
COCC(COC)S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013686	0	36	-2.0	-111.51	321.69	0.25	-111.26
COCC(COC)S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013687	0	34	-2.0	-115.54	313.96	-0.56	-116.10
COCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])OC	REAL250005013688	0	36	-2.0	-129.69	315.65	-0.14	-129.83
COCC(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])OC	REAL250005013689	0	36	-2.0	-115.27	319.15	0.20	-115.07
COCC(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])OC	REAL250005013690	0	34	-2.0	-119.69	311.28	-0.65	-120.34
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013691	0	29	-2.0	-133.07	272.32	3.24	-129.83
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013692	0	32	-2.0	-129.41	286.32	3.20	-126.21
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013693	0	29	-2.0	-106.88	278.49	2.45	-104.43
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013694	0	27	-2.0	-110.96	270.62	1.60	-109.36
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013695	0	32	-2.0	-98.30	299.98	3.23	-95.07
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250005013696	0	30	-2.0	-120.83	276.11	3.13	-117.70
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250005013697	0	30	-2.0	-130.32	285.52	3.43	-126.89
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013698	0	30	-2.0	-125.40	281.88	3.34	-122.06
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013699	0	30	-2.0	-126.96	282.21	3.24	-123.72
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013700	0	29	-2.0	-128.15	270.49	2.94	-125.21
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013701	0	32	-2.0	-127.42	289.77	2.72	-124.70
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013702	0	29	-2.0	-114.11	275.54	2.32	-111.79
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013703	0	27	-2.0	-118.04	267.67	1.60	-116.44
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250005013704	0	33	-2.0	-116.44	297.19	3.27	-113.17
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013705	0	35	-2.0	-129.43	304.60	3.00	-126.43
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013706	0	32	-2.0	-105.40	297.04	3.10	-102.30
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250005013707	0	30	-2.0	-125.58	277.00	2.77	-122.81
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC=CC1	REAL250005013708	0	31	-2.0	-128.67	285.88	3.15	-125.52
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013709	0	35	-2.0	-124.97	298.22	3.17	-121.80
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250005013710	0	30	-2.0	-125.72	281.35	3.08	-122.64
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013711	0	33	-2.0	-124.65	292.96	3.48	-121.17
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCO1	REAL250005013712	0	31	-2.0	-131.43	288.27	1.62	-129.81
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013713	0	30	-2.0	-124.53	280.39	2.84	-121.69
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013714	0	30	-2.0	-123.68	280.46	2.71	-120.97
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250005013715	0	33	-2.0	-128.19	292.39	3.29	-124.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=C1	REAL250005013716	0	32	-2.0	-127.85	291.89	3.61	-124.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)C=C1	REAL250005013717	0	35	-2.0	-125.36	306.01	3.39	-121.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1	REAL250005013718	0	32	-2.0	-114.14	296.94	3.00	-111.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=C1	REAL250005013719	0	30	-2.0	-118.05	289.07	2.27	-115.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])C=C1	REAL250005013720	0	35	-2.0	-105.35	318.44	3.78	-101.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C=C1	REAL250005013721	0	33	-2.0	-125.94	298.41	3.45	-122.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C=C1	REAL250005013722	0	33	-2.0	-128.21	305.22	3.61	-124.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL250005013723	0	33	-2.0	-126.20	302.30	3.52	-122.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C=C1	REAL250005013724	0	33	-2.0	-124.12	301.97	3.38	-120.74
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013725	0	32	-2.0	-128.55	286.10	3.70	-124.85
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013726	0	35	-2.0	-125.94	299.47	3.30	-122.64
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013727	0	32	-2.0	-114.55	291.03	3.11	-111.44
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013728	0	30	-2.0	-118.60	283.15	2.39	-116.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013729	0	35	-2.0	-105.49	312.52	3.89	-101.60
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013730	0	33	-2.0	-124.76	291.82	3.42	-121.34
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013731	0	33	-2.0	-128.82	300.23	3.73	-125.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013732	0	33	-2.0	-124.76	296.39	3.64	-121.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013733	0	33	-2.0	-123.55	295.94	3.50	-120.05
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013734	0	26	-2.0	-125.36	262.41	1.96	-123.40
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013735	0	29	-2.0	-123.98	275.96	1.53	-122.45
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013736	0	26	-2.0	-111.85	267.47	1.35	-110.50
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013737	0	24	-2.0	-115.97	259.59	0.62	-115.35
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013738	0	29	-2.0	-103.34	288.96	2.13	-101.21
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250005013739	0	27	-2.0	-123.52	268.27	1.65	-121.87
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250005013740	0	27	-2.0	-125.40	276.68	1.96	-123.44
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013741	0	27	-2.0	-123.22	272.82	1.88	-121.34
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013742	0	27	-2.0	-121.51	272.46	1.72	-119.79
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250005013743	0	29	-2.0	-120.15	277.01	2.97	-117.18
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250005013744	0	29	-2.0	-106.74	281.94	2.39	-104.35
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250005013745	0	27	-2.0	-110.66	274.07	1.66	-109.00
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=C1	REAL250005013746	0	35	-2.0	-129.21	307.50	4.38	-124.83
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013747	0	35	-2.0	-115.26	312.43	3.79	-111.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=C1C	REAL250005013748	0	35	-2.0	-129.34	308.91	4.14	-125.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1C	REAL250005013749	0	35	-2.0	-115.49	313.96	3.53	-111.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C(C)=C1	REAL250005013750	0	35	-2.0	-128.89	307.10	4.53	-124.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C(C)=C1	REAL250005013751	0	35	-2.0	-114.92	312.03	3.96	-110.96
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL250005013752	0	27	-2.0	-98.43	263.95	1.42	-97.01
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL250005013753	0	27	-2.0	-109.94	264.02	1.40	-108.54
CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005013754	0	30	-2.0	-126.51	255.94	1.32	-125.19
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250005013755	0	26	-2.0	-108.00	254.34	1.78	-106.22
CS(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL250005013756	0	26	-2.0	-120.07	263.44	-3.57	-123.64
CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)[N-]S(C)(=O)=O	REAL250005013757	0	32	-2.0	-121.83	268.41	1.33	-120.50
CS(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL250005013758	0	30	-2.0	-98.17	272.26	-0.21	-98.38
CS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013759	0	24	-2.0	-101.79	249.75	0.54	-101.25
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013760	0	24	-2.0	-101.79	251.32	0.83	-100.96
CS(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL250005013761	0	26	-2.0	-119.93	257.37	0.86	-119.07
CC(C)(C(=O)[O-])C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250005013762	0	32	-2.0	-105.50	286.03	2.76	-102.74
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013763	0	31	-2.0	-115.33	283.67	1.91	-113.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013764	0	31	-2.0	-103.51	288.72	1.30	-102.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013765	0	29	-2.0	-107.01	280.85	0.57	-106.44
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250005013766	0	30	-2.0	-119.96	291.42	3.29	-116.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1	REAL250005013767	0	30	-2.0	-106.85	296.35	2.71	-104.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=C1	REAL250005013768	0	28	-2.0	-110.48	288.48	1.99	-108.49
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=C1	REAL250005013769	0	32	-2.0	-128.57	291.89	3.60	-124.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)=C1	REAL250005013770	0	35	-2.0	-126.42	306.04	3.38	-123.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013771	0	32	-2.0	-114.81	296.94	2.99	-111.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=C1	REAL250005013772	0	30	-2.0	-118.85	289.07	2.26	-116.59
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])=C1	REAL250005013773	0	35	-2.0	-105.95	318.44	3.77	-102.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)=C1	REAL250005013774	0	33	-2.0	-126.97	297.75	3.30	-123.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)=C1	REAL250005013775	0	33	-2.0	-128.90	305.21	3.60	-125.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)=C1	REAL250005013776	0	33	-2.0	-127.16	302.29	3.53	-123.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])=C1	REAL250005013777	0	33	-2.0	-124.80	302.01	3.37	-121.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])S1	REAL250005013778	0	29	-2.0	-126.30	284.30	2.76	-123.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])S1	REAL250005013779	0	29	-2.0	-112.65	289.35	2.14	-110.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])S1	REAL250005013780	0	27	-2.0	-116.53	281.48	1.42	-115.11
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250005013781	0	33	-2.0	-125.57	302.52	4.10	-121.47
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250005013782	0	33	-2.0	-111.97	307.45	3.52	-108.45
O=C([O-])COCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250005013783	0	31	-2.0	-115.89	299.58	2.80	-113.09
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013784	0	28	-2.0	-123.35	265.49	1.16	-122.19
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013785	0	31	-2.0	-121.61	284.77	0.95	-120.66
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013786	0	28	-2.0	-110.08	270.54	0.55	-109.53
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013787	0	26	-2.0	-113.98	262.67	-0.17	-114.15
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250005013788	0	32	-2.0	-112.12	292.16	1.49	-110.63
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013789	0	31	-2.0	-101.85	292.04	1.33	-100.52
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250005013790	0	29	-2.0	-120.27	271.34	0.85	-119.42
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC=CC1	REAL250005013791	0	30	-2.0	-124.50	280.88	1.38	-123.12
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250005013792	0	29	-2.0	-121.21	275.05	1.13	-120.08
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013793	0	32	-2.0	-120.30	287.94	1.71	-118.59
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013794	0	29	-2.0	-119.71	272.71	1.18	-118.53
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013795	0	29	-2.0	-119.84	275.51	0.93	-118.91
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250005013796	0	32	-2.0	-122.79	288.74	1.46	-121.33
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013797	0	32	-2.0	-116.86	297.41	3.59	-113.27
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013798	0	32	-2.0	-101.04	297.40	3.60	-97.44
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013799	0	31	-2.0	-124.85	276.91	2.53	-122.32
CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013800	0	34	-2.0	-116.88	288.43	2.53	-114.35
CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013801	0	31	-2.0	-111.10	281.96	2.10	-109.00
CCCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013802	0	29	-2.0	-115.08	274.09	1.25	-113.83
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013803	0	31	-2.0	-99.37	293.44	1.68	-97.69
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013804	0	31	-2.0	-100.50	293.27	1.81	-98.69
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013805	0	35	-2.0	-113.98	302.57	3.07	-110.91
CCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013806	0	37	-2.0	-121.14	306.84	2.79	-118.35
CCCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013807	0	34	-2.0	-101.93	303.46	2.88	-99.05
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013808	0	32	-2.0	-119.75	282.76	2.41	-117.34
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013809	0	33	-2.0	-122.38	292.30	2.93	-119.45
CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013810	0	37	-2.0	-119.43	306.36	2.78	-116.65
CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013811	0	32	-2.0	-119.51	287.78	2.85	-116.66
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013812	0	38	-2.0	-121.67	314.43	3.50	-118.17
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013813	0	35	-2.0	-117.86	299.39	3.20	-114.66
CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013814	0	38	-2.0	-121.94	316.85	3.82	-118.12
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005013815	0	35	-2.0	-109.79	318.80	4.25	-105.54
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013816	0	31	-2.0	-105.47	296.86	0.15	-105.32
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013817	0	33	-2.0	-125.46	294.70	1.39	-124.07
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013818	0	32	-2.0	-109.33	298.34	1.69	-107.64
CCCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013819	0	32	-2.0	-119.38	287.32	2.63	-116.75
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013820	0	32	-2.0	-120.41	287.04	2.48	-117.93
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013821	0	35	-2.0	-122.23	298.50	3.17	-119.06
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013822	0	38	-2.0	-115.16	322.28	3.73	-111.43
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250005013823	0	29	-2.0	-132.17	276.09	2.96	-129.21
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250005013824	0	29	-2.0	-117.80	281.02	2.39	-115.41
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250005013825	0	27	-2.0	-121.85	273.15	1.66	-120.19
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013826	0	32	-2.0	-127.86	293.82	3.99	-123.87
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013827	0	35	-2.0	-125.96	313.10	3.93	-122.03
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013828	0	32	-2.0	-114.01	298.87	3.57	-110.44
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013829	0	30	-2.0	-118.19	291.00	2.71	-115.48
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013830	0	35	-2.0	-104.94	320.37	4.35	-100.59
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250005013831	0	33	-2.0	-123.86	300.86	3.97	-119.89
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250005013832	0	33	-2.0	-127.20	308.10	4.19	-123.01
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013833	0	33	-2.0	-124.42	304.23	4.10	-120.32
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013834	0	33	-2.0	-123.67	303.94	3.95	-119.72
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250005013835	0	30	-2.0	-124.21	291.34	3.33	-120.88
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013836	0	30	-2.0	-110.96	296.38	2.72	-108.24
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=C1	REAL250005013837	0	28	-2.0	-114.76	288.51	1.99	-112.77
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=N1	REAL250005013838	0	29	-2.0	-123.38	275.16	0.63	-122.75
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250005013839	0	32	-2.0	-120.84	294.32	0.44	-120.40
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=N1	REAL250005013840	0	29	-2.0	-110.35	280.08	0.06	-110.29
CN1C=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=N1	REAL250005013841	0	27	-2.0	-114.16	272.21	-0.67	-114.83
CN1C=C(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])C=N1	REAL250005013842	0	32	-2.0	-102.27	301.58	0.84	-101.43
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C=N1	REAL250005013843	0	30	-2.0	-119.23	280.88	0.36	-118.87
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)C=N1	REAL250005013844	0	31	-2.0	-121.58	290.42	0.89	-120.69
CN1C=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C=N1	REAL250005013845	0	30	-2.0	-120.03	284.62	0.65	-119.38
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250005013846	0	30	-2.0	-117.89	282.27	0.68	-117.21
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C=N1	REAL250005013847	0	30	-2.0	-118.24	285.04	0.44	-117.80
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013848	0	29	-2.0	-117.63	274.47	2.80	-114.83
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013849	0	29	-2.0	-101.71	274.46	2.81	-98.90
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C(C)C	REAL250005013850	0	31	-2.0	-122.24	273.00	1.71	-120.53
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013851	0	28	-2.0	-99.93	270.25	0.93	-99.00
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013852	0	28	-2.0	-101.02	270.08	1.07	-99.95
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013853	0	32	-2.0	-116.27	279.95	2.29	-113.98
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C(C)C	REAL250005013854	0	34	-2.0	-123.94	287.83	2.04	-121.90
CC(C)S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013855	0	31	-2.0	-102.52	280.52	2.10	-100.42
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013856	0	30	-2.0	-122.91	269.11	2.19	-120.72
CC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013857	0	34	-2.0	-120.44	283.44	1.99	-118.45
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005013858	0	36	-2.0	-129.98	297.21	3.05	-126.93
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013859	0	35	-2.0	-122.57	291.24	2.74	-119.83
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013860	0	32	-2.0	-118.17	276.20	2.46	-115.71
CC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013861	0	35	-2.0	-122.62	293.92	3.02	-119.60
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250005013862	0	32	-2.0	-110.27	295.87	3.46	-106.81
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013863	0	28	-2.0	-106.05	273.92	-0.64	-106.69
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL250005013864	0	38	-2.0	-123.08	311.51	2.90	-120.18
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013865	0	30	-2.0	-126.52	271.51	0.64	-125.88
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013866	0	29	-2.0	-110.04	275.15	0.95	-109.09
CC(C)S(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL250005013867	0	36	-2.0	-99.96	313.54	1.51	-98.45
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013868	0	30	-2.0	-103.46	291.03	2.26	-101.20
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013869	0	30	-2.0	-103.48	292.84	2.51	-100.97
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013870	0	32	-2.0	-122.81	275.56	2.38	-120.43
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013871	0	35	-2.0	-116.09	299.08	2.97	-113.12
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250005013872	0	38	-2.0	-127.52	312.90	4.34	-123.18
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250005013873	0	38	-2.0	-113.21	317.83	3.95	-109.26
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250005013874	0	36	-2.0	-117.47	309.96	3.10	-114.37
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250005013875	0	35	-2.0	-125.83	315.45	4.73	-121.10
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250005013876	0	35	-2.0	-111.87	320.37	4.35	-107.52
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013877	0	32	-2.0	-117.46	291.64	3.55	-113.91
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013878	0	32	-2.0	-101.65	291.64	3.56	-98.09
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013879	0	31	-2.0	-125.69	271.14	2.48	-123.21
CC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013880	0	34	-2.0	-117.96	282.67	2.49	-115.47
CC(C)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013881	0	31	-2.0	-111.73	276.19	2.06	-109.67
CC(C)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013882	0	29	-2.0	-115.81	268.33	1.21	-114.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013883	0	31	-2.0	-100.02	287.67	1.63	-98.39
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013884	0	31	-2.0	-101.07	287.50	1.77	-99.30
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013885	0	35	-2.0	-112.77	297.09	2.99	-109.78
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250005013886	0	37	-2.0	-124.34	305.24	2.74	-121.60
CC(C)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013887	0	34	-2.0	-102.60	297.70	2.84	-99.76
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013888	0	32	-2.0	-120.90	276.99	2.37	-118.53
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013889	0	33	-2.0	-123.56	286.54	2.88	-120.68
CC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013890	0	37	-2.0	-117.18	296.48	2.88	-114.30
CC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013891	0	32	-2.0	-123.20	284.47	2.65	-120.55
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013892	0	38	-2.0	-122.51	308.66	3.45	-119.06
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013893	0	35	-2.0	-119.07	293.63	3.16	-115.91
CC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013894	0	38	-2.0	-126.41	317.24	3.72	-122.69
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250005013895	0	35	-2.0	-110.63	313.04	4.21	-106.42
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013896	0	31	-2.0	-106.18	291.09	0.11	-106.07
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013897	0	33	-2.0	-126.73	288.93	1.34	-125.39
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013898	0	32	-2.0	-109.79	292.57	1.65	-108.14
CC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013899	0	32	-2.0	-120.41	281.57	2.59	-117.82
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013900	0	32	-2.0	-120.89	281.18	2.44	-118.45
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013901	0	35	-2.0	-123.35	292.73	3.12	-120.23
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013902	0	38	-2.0	-115.85	316.51	3.68	-112.17
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250005013903	0	36	-2.0	-130.37	307.55	2.47	-127.90
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250005013904	0	36	-2.0	-116.25	312.60	2.04	-114.21
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250005013905	0	34	-2.0	-120.45	304.73	1.19	-119.26
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013906	0	28	-2.0	-127.55	267.71	0.98	-126.57
COC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013907	0	31	-2.0	-119.52	281.84	0.92	-118.60
COC(=O)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013908	0	28	-2.0	-113.94	272.76	0.56	-113.38
COC(=O)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013909	0	26	-2.0	-118.09	264.89	-0.29	-118.38
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013910	0	32	-2.0	-115.17	293.67	1.49	-113.68
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250005013911	0	34	-2.0	-121.04	300.57	1.41	-119.63
COC(=O)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013912	0	31	-2.0	-104.91	294.26	1.34	-103.57
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013913	0	29	-2.0	-120.41	273.56	0.87	-119.54
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013914	0	30	-2.0	-122.96	283.10	1.38	-121.58
COC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013915	0	34	-2.0	-119.09	295.45	1.32	-117.77
COC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013916	0	29	-2.0	-120.27	278.59	1.31	-118.96
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013917	0	32	-2.0	-118.27	290.18	1.66	-116.61
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013918	0	30	-2.0	-126.33	285.49	-0.16	-126.49
COC(=O)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013919	0	29	-2.0	-119.91	278.10	1.09	-118.82
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013920	0	29	-2.0	-122.47	277.74	0.94	-121.53
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013921	0	32	-2.0	-122.80	289.29	1.62	-121.18
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013922	0	32	-2.0	-121.56	291.00	0.22	-121.34
CCOCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013923	0	35	-2.0	-114.69	300.97	1.01	-113.68
CCOCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013924	0	32	-2.0	-108.16	294.50	0.58	-107.58
CCOCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013925	0	30	-2.0	-112.12	286.62	-0.28	-112.40
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013926	0	36	-2.0	-110.87	315.07	1.55	-109.32
CCOCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013927	0	38	-2.0	-120.61	323.55	1.26	-119.35
CCOCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013928	0	35	-2.0	-99.50	315.99	1.36	-98.14
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013929	0	33	-2.0	-117.36	295.29	0.89	-116.47
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013930	0	34	-2.0	-120.03	304.83	1.40	-118.63
CCOCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013931	0	38	-2.0	-116.23	317.18	1.34	-114.89
CCOCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013932	0	33	-2.0	-117.13	300.31	1.32	-115.81
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013933	0	36	-2.0	-116.08	311.92	1.68	-114.40
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013934	0	34	-2.0	-122.81	307.23	-0.14	-122.95
CCOCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013935	0	33	-2.0	-117.26	299.86	1.11	-116.15
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013936	0	33	-2.0	-117.05	299.57	0.96	-116.09
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013937	0	36	-2.0	-119.79	311.03	1.64	-118.15
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013938	0	35	-2.0	-117.03	314.98	4.12	-112.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013939	0	35	-2.0	-101.23	314.97	4.12	-97.11
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013940	0	34	-2.0	-125.53	296.03	2.27	-123.26
CC(C)CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013941	0	37	-2.0	-121.64	313.76	2.99	-118.65
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013942	0	34	-2.0	-111.36	299.53	2.63	-108.73
CC(C)CCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013943	0	32	-2.0	-115.54	291.66	1.77	-113.77
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013944	0	38	-2.0	-114.27	320.14	3.59	-110.68
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250005013945	0	40	-2.0	-121.75	324.41	3.31	-118.44
CC(C)CCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013946	0	37	-2.0	-102.14	321.03	3.41	-98.73
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013947	0	35	-2.0	-120.20	300.33	2.94	-117.26
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013948	0	36	-2.0	-123.02	309.89	3.45	-119.57
CC(C)CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013949	0	40	-2.0	-118.88	322.21	3.39	-115.49
CC(C)CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013950	0	35	-2.0	-119.94	305.34	3.37	-116.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013951	0	38	-2.0	-118.54	316.96	3.73	-114.81
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013952	0	36	-2.0	-125.89	312.27	1.91	-123.98
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013953	0	35	-2.0	-120.02	304.89	3.16	-116.86
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013954	0	35	-2.0	-120.62	304.60	3.01	-117.61
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013955	0	38	-2.0	-122.89	316.06	3.69	-119.20
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013956	0	30	-2.0	-113.15	288.09	1.10	-112.05
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013957	0	30	-2.0	-98.53	288.08	1.11	-97.42
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013958	0	29	-2.0	-121.49	269.14	-0.75	-122.24
COCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013959	0	32	-2.0	-114.36	279.12	0.04	-114.32
COCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013960	0	29	-2.0	-107.70	272.64	-0.39	-108.09
COCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013961	0	27	-2.0	-111.72	264.77	-1.24	-112.96
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013962	0	29	-2.0	-96.99	284.12	-0.82	-97.81
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013963	0	29	-2.0	-98.18	283.95	-0.68	-98.86
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013964	0	33	-2.0	-108.75	293.53	0.54	-108.21
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCOC	REAL250005013965	0	35	-2.0	-120.25	301.69	0.29	-119.96
COCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013966	0	32	-2.0	-99.33	294.14	0.39	-98.94
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013967	0	30	-2.0	-117.10	273.44	-0.08	-117.18
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013968	0	31	-2.0	-119.68	282.98	0.43	-119.25
COCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013969	0	35	-2.0	-116.77	297.04	0.29	-116.48
COCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013970	0	30	-2.0	-119.17	280.88	0.20	-118.97
COCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013971	0	36	-2.0	-118.17	305.10	1.00	-117.17
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013972	0	33	-2.0	-115.66	290.07	0.71	-114.95
COCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013973	0	36	-2.0	-119.03	307.53	1.32	-117.71
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013974	0	29	-2.0	-103.27	287.53	-2.34	-105.61
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013975	0	31	-2.0	-122.48	285.38	-1.11	-123.59
COCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013976	0	30	-2.0	-106.22	289.02	-0.81	-107.03
COCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013977	0	30	-2.0	-116.91	278.00	0.14	-116.77
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013978	0	30	-2.0	-116.88	277.71	-0.01	-116.89
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013979	0	33	-2.0	-119.42	289.17	0.67	-118.75
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013980	0	36	-2.0	-111.68	312.95	1.23	-110.45
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013981	0	35	-2.0	-116.88	318.91	4.38	-112.50
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013982	0	35	-2.0	-101.05	318.90	4.38	-96.67
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013983	0	34	-2.0	-124.90	298.41	3.31	-121.59
CCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013984	0	37	-2.0	-116.90	309.92	3.31	-113.59
CCCCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013985	0	34	-2.0	-111.12	303.46	2.88	-108.24
CCCCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013986	0	32	-2.0	-115.28	295.59	2.03	-113.25
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013987	0	38	-2.0	-114.03	324.07	3.85	-110.18
CCCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013988	0	40	-2.0	-123.18	332.52	3.57	-119.61
CCCCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013989	0	37	-2.0	-101.86	324.96	3.67	-98.19
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013990	0	35	-2.0	-119.66	304.26	3.19	-116.47
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013991	0	36	-2.0	-122.39	313.82	3.71	-118.68
CCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013992	0	40	-2.0	-116.38	323.73	3.71	-112.67
CCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013993	0	35	-2.0	-122.02	311.70	3.47	-118.55
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013994	0	38	-2.0	-117.96	320.89	3.99	-113.97
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013995	0	36	-2.0	-125.59	316.20	2.17	-123.42
CCCCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013996	0	35	-2.0	-119.38	308.82	3.42	-115.96
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013997	0	35	-2.0	-120.45	308.54	3.27	-117.18
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013998	0	38	-2.0	-122.21	319.99	3.95	-118.26
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013999	0	26	-2.0	-116.35	254.42	2.03	-114.32
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005014000	0	26	-2.0	-100.72	254.41	2.03	-98.69
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005014001	0	25	-2.0	-98.92	250.44	0.11	-98.81
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005014002	0	25	-2.0	-100.23	250.27	0.24	-99.99
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC	REAL250005014003	0	31	-2.0	-122.43	268.02	1.22	-121.21
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL250005014004	0	30	-2.0	-99.02	285.42	2.32	-96.70
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL250005014005	0	30	-2.0	-110.64	285.49	2.30	-108.34
CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005014006	0	31	-2.0	-118.77	263.38	1.21	-117.56
CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005014007	0	33	-2.0	-128.36	277.40	2.22	-126.14
CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005014008	0	32	-2.0	-120.93	271.43	1.93	-119.00
CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005014009	0	32	-2.0	-121.11	273.86	2.25	-118.86
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005014010	0	29	-2.0	-109.22	275.81	2.68	-106.54
CCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005014011	0	25	-2.0	-105.13	253.86	-1.42	-106.55
CCS(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL250005014012	0	29	-2.0	-121.44	284.92	-2.67	-124.11
CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL250005014013	0	35	-2.0	-123.61	289.89	2.23	-121.38
CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005014014	0	27	-2.0	-125.00	251.70	-0.18	-125.18
CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005014015	0	26	-2.0	-109.04	255.34	0.12	-108.92
CCS(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL250005014016	0	33	-2.0	-99.08	293.73	0.69	-98.39
CCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005014017	0	27	-2.0	-102.73	271.22	1.44	-101.29
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005014018	0	27	-2.0	-102.90	272.78	1.73	-101.17
CCS(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL250005014019	0	29	-2.0	-121.63	278.84	1.76	-119.87
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL250005014020	0	35	-2.0	-107.10	309.25	3.69	-103.41
CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005014021	0	32	-2.0	-114.72	279.29	2.16	-112.56
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014022	0	37	-2.0	-125.75	310.88	3.88	-121.87
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014023	0	40	-2.0	-120.26	325.00	3.82	-116.44
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014024	0	37	-2.0	-111.69	315.93	3.46	-108.23
CCCC(C)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014025	0	35	-2.0	-115.99	308.06	2.61	-113.38
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014026	0	40	-2.0	-102.48	337.43	4.24	-98.24
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014027	0	38	-2.0	-120.69	316.72	3.77	-116.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014028	0	38	-2.0	-120.89	321.74	4.21	-116.68
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014029	0	38	-2.0	-120.71	321.28	3.99	-116.72
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014030	0	38	-2.0	-121.41	321.00	3.84	-117.57
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014031	0	37	-2.0	-127.64	308.13	3.69	-123.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014032	0	40	-2.0	-119.57	318.00	3.70	-115.87
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014033	0	37	-2.0	-113.32	313.05	3.30	-110.02
CCC(CC)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014034	0	35	-2.0	-117.59	305.18	2.45	-115.14
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014035	0	40	-2.0	-103.94	334.55	4.08	-99.86
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014036	0	38	-2.0	-122.76	313.85	3.61	-119.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014037	0	38	-2.0	-125.94	322.27	3.92	-122.02
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014038	0	38	-2.0	-121.96	313.49	3.75	-118.21
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014039	0	38	-2.0	-121.85	313.12	3.60	-118.25
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250005014040	0	30	-2.0	-118.03	286.01	3.59	-114.44
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250005014041	0	30	-2.0	-102.15	285.99	3.59	-98.56
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014042	0	32	-2.0	-120.27	279.63	2.45	-117.82
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014043	0	27	-2.0	-116.36	262.69	1.24	-115.12
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=C1	REAL250005014044	0	29	-2.0	-100.34	282.03	1.67	-98.67
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250005014045	0	29	-2.0	-101.41	281.87	1.80	-99.61
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250005014046	0	33	-2.0	-114.76	292.21	3.05	-111.71
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014047	0	35	-2.0	-124.67	299.62	2.78	-121.89
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014048	0	32	-2.0	-103.09	292.06	2.88	-100.21
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250005014049	0	30	-2.0	-120.62	272.02	2.56	-118.06
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC=CC1	REAL250005014050	0	31	-2.0	-124.02	280.90	2.92	-121.10
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014051	0	35	-2.0	-119.88	293.24	2.86	-117.02
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC1	REAL250005014052	0	30	-2.0	-121.12	276.37	2.83	-118.29
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250005014053	0	36	-2.0	-102.51	310.88	3.73	-98.78
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014054	0	33	-2.0	-121.92	293.49	3.08	-118.84
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCC1	REAL250005014055	0	36	-2.0	-127.10	310.97	3.71	-123.39
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250005014056	0	33	-2.0	-111.05	307.40	4.24	-106.81
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250005014057	0	29	-2.0	-106.48	285.45	0.15	-106.33
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCO1	REAL250005014058	0	31	-2.0	-128.35	282.74	1.44	-126.91
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014059	0	30	-2.0	-110.35	286.94	1.68	-108.67
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014060	0	30	-2.0	-120.86	275.92	2.63	-118.23
O=C([O-])C=CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CO1	REAL250005014061	0	31	-2.0	-103.79	302.81	3.00	-100.79
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014062	0	30	-2.0	-121.26	275.48	2.48	-118.78
O=C(C=CC1=CC=C(C(=O)[O-])O1)[N-]S(=O)(=O)CC1CC1	REAL250005014063	0	31	-2.0	-104.01	304.38	3.30	-100.71
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250005014064	0	33	-2.0	-124.32	288.75	3.01	-121.31
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250005014065	0	36	-2.0	-115.50	310.34	3.70	-111.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005014066	0	35	-2.0	-119.60	309.19	4.36	-115.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005014067	0	35	-2.0	-103.32	308.75	4.36	-98.96
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014068	0	34	-2.0	-128.27	288.26	3.28	-124.99
CCC(CC)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014069	0	37	-2.0	-125.11	307.97	3.23	-121.88
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014070	0	34	-2.0	-113.83	293.74	2.88	-110.95
CCC(CC)S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014071	0	32	-2.0	-118.17	285.44	2.00	-116.17
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005014072	0	38	-2.0	-116.83	313.90	3.80	-113.03
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005014073	0	40	-2.0	-127.50	322.37	3.53	-123.97
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014074	0	37	-2.0	-104.35	315.24	3.66	-100.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014075	0	35	-2.0	-123.69	294.54	3.18	-120.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005014076	0	36	-2.0	-126.34	304.09	3.70	-122.64
CCC(CC)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005014077	0	40	-2.0	-123.77	318.13	3.55	-120.22
CCC(CC)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014078	0	35	-2.0	-123.39	299.55	3.61	-119.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005014079	0	38	-2.0	-121.53	310.74	3.95	-117.58
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005014080	0	36	-2.0	-129.36	306.47	2.16	-127.20
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014081	0	35	-2.0	-123.38	299.10	3.40	-119.98
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014082	0	35	-2.0	-123.29	298.72	3.26	-120.03
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005014083	0	38	-2.0	-125.89	310.27	3.94	-121.95
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014084	0	32	-2.0	-122.06	286.20	0.91	-121.15
COCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014085	0	35	-2.0	-119.28	305.36	0.88	-118.40
COCC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014086	0	32	-2.0	-108.60	291.38	0.48	-108.12
COCC(C)S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014087	0	30	-2.0	-112.70	283.25	-0.33	-113.03
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005014088	0	36	-2.0	-110.89	312.76	1.47	-109.42
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250005014089	0	38	-2.0	-118.37	319.19	1.33	-117.04
COCC(C)S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014090	0	35	-2.0	-99.82	312.62	1.30	-98.52
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014091	0	33	-2.0	-117.05	293.12	0.92	-116.13
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005014092	0	34	-2.0	-120.01	301.46	1.35	-118.66
COCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005014093	0	38	-2.0	-114.02	311.40	1.33	-112.69
COCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014094	0	33	-2.0	-117.19	296.97	1.26	-115.93
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005014095	0	36	-2.0	-116.21	308.80	1.58	-114.63
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005014096	0	34	-2.0	-123.31	303.86	-0.19	-123.50
COCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014097	0	33	-2.0	-117.29	296.48	1.05	-116.24
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014098	0	33	-2.0	-117.71	296.19	0.90	-116.81
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005014099	0	36	-2.0	-120.27	309.32	1.45	-118.82
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250005014100	0	31	-2.0	-118.83	288.76	1.46	-117.37
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250005014101	0	31	-2.0	-102.82	288.75	1.46	-101.36
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014102	0	30	-2.0	-123.06	267.72	0.37	-122.69
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014103	0	33	-2.0	-117.33	281.85	0.31	-117.02
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014104	0	30	-2.0	-109.56	272.78	-0.05	-109.61
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014105	0	28	-2.0	-113.53	264.90	-0.90	-114.43
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250005014106	0	34	-2.0	-115.21	294.96	0.91	-114.30
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014107	0	36	-2.0	-117.03	298.77	0.85	-116.18
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014108	0	33	-2.0	-100.62	294.27	0.73	-99.89
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250005014109	0	31	-2.0	-119.46	273.98	0.35	-119.11
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC=CC1	REAL250005014110	0	32	-2.0	-120.53	284.67	0.70	-119.83
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014111	0	36	-2.0	-116.97	295.46	0.71	-116.26
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250005014112	0	31	-2.0	-125.47	282.52	0.59	-124.88
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014113	0	34	-2.0	-118.69	290.74	1.08	-117.61
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCO1	REAL250005014114	0	32	-2.0	-127.65	285.49	-0.69	-128.34
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014115	0	31	-2.0	-120.24	278.66	0.50	-119.74
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014116	0	31	-2.0	-118.85	278.03	0.35	-118.50
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250005014117	0	34	-2.0	-120.92	291.23	0.89	-120.03
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014118	0	34	-2.0	-131.32	310.87	2.56	-128.76
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014119	0	34	-2.0	-117.34	315.93	2.14	-115.20
COC(=O)CCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014120	0	32	-2.0	-121.65	308.06	1.28	-120.37
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014121	0	28	-2.0	-132.26	267.08	1.01	-131.25
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014122	0	31	-2.0	-132.39	286.37	0.79	-131.60
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014123	0	28	-2.0	-118.19	272.14	0.40	-117.79
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014124	0	26	-2.0	-122.14	264.27	-0.33	-122.47
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250005014125	0	32	-2.0	-120.46	291.93	1.43	-119.03
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014126	0	31	-2.0	-109.76	293.63	1.18	-108.58
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250005014127	0	29	-2.0	-132.65	272.94	0.71	-131.94
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC=CC1	REAL250005014128	0	30	-2.0	-134.93	282.47	1.23	-133.70
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250005014129	0	29	-2.0	-132.28	277.95	1.15	-131.13
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014130	0	32	-2.0	-130.45	294.27	1.48	-128.97
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014131	0	29	-2.0	-131.26	276.74	0.97	-130.29
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014132	0	29	-2.0	-128.65	277.10	0.77	-127.88
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250005014133	0	32	-2.0	-135.09	290.33	1.32	-133.77
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005014134	0	29	-2.0	-116.64	275.92	2.81	-113.83
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005014135	0	29	-2.0	-100.94	275.90	2.82	-98.12
CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014136	0	31	-2.0	-116.66	266.94	1.75	-114.91
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005014137	0	28	-2.0	-99.26	271.94	0.90	-98.36
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005014138	0	28	-2.0	-100.33	271.77	1.03	-99.30
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005014139	0	32	-2.0	-113.94	281.04	2.30	-111.64
CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005014140	0	34	-2.0	-120.93	285.34	2.01	-118.92
CCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014141	0	31	-2.0	-101.92	281.97	2.10	-99.82
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005014142	0	30	-2.0	-122.20	270.81	2.15	-120.05
CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005014143	0	34	-2.0	-119.40	284.88	2.00	-117.40
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005014144	0	36	-2.0	-129.05	298.90	3.01	-126.04
CCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005014145	0	35	-2.0	-121.50	292.93	2.71	-118.79
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005014146	0	32	-2.0	-117.81	277.89	2.42	-115.39
CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005014147	0	35	-2.0	-121.72	295.36	3.04	-118.68
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005014148	0	32	-2.0	-109.76	297.31	3.47	-106.29
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005014149	0	28	-2.0	-105.36	275.36	-0.63	-105.99
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL250005014150	0	38	-2.0	-124.31	311.39	3.02	-121.29
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005014151	0	30	-2.0	-125.52	273.20	0.61	-124.91
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005014152	0	29	-2.0	-109.16	276.84	0.91	-108.25
CCCS(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL250005014153	0	36	-2.0	-99.28	315.23	1.48	-97.80
CCCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005014154	0	30	-2.0	-102.68	292.72	2.22	-100.46
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005014155	0	30	-2.0	-102.88	294.28	2.52	-100.36
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005014156	0	32	-2.0	-122.02	277.00	2.39	-119.63
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005014157	0	35	-2.0	-115.08	300.78	2.95	-112.13
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014158	0	25	-2.0	-117.19	251.19	1.45	-115.74
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014159	0	28	-2.0	-112.57	270.47	1.39	-111.18
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014160	0	25	-2.0	-104.59	256.24	1.02	-103.57
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014161	0	23	-2.0	-108.83	248.37	0.17	-108.66
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014162	0	28	-2.0	-96.02	277.74	1.81	-94.21
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250005014163	0	26	-2.0	-110.89	257.04	1.33	-109.56
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250005014164	0	26	-2.0	-110.69	262.06	1.77	-108.92
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014165	0	26	-2.0	-108.49	258.45	1.66	-106.83
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014166	0	26	-2.0	-112.71	261.22	1.41	-111.30
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005014167	0	33	-2.0	-116.94	310.23	4.16	-112.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005014168	0	33	-2.0	-101.16	310.21	4.16	-97.00
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014169	0	32	-2.0	-125.04	289.85	3.06	-121.98
C=CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014170	0	35	-2.0	-118.84	303.85	3.02	-115.82
C=CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014171	0	32	-2.0	-111.13	294.78	2.67	-108.46
C=CCCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014172	0	30	-2.0	-115.42	286.91	1.81	-113.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005014173	0	32	-2.0	-99.45	306.25	2.24	-97.21
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005014174	0	32	-2.0	-100.58	306.08	2.37	-98.21
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005014175	0	36	-2.0	-112.12	315.67	3.60	-108.52
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005014176	0	38	-2.0	-120.16	322.59	3.51	-116.65
C=CCCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014177	0	35	-2.0	-101.99	316.27	3.45	-98.54
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014178	0	33	-2.0	-119.65	295.57	2.98	-116.67
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005014179	0	34	-2.0	-122.36	305.12	3.49	-118.87
C=CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005014180	0	38	-2.0	-119.51	319.19	3.34	-116.17
C=CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014181	0	33	-2.0	-121.91	303.02	3.25	-118.66
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005014182	0	36	-2.0	-117.86	312.20	3.77	-114.09
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005014183	0	34	-2.0	-125.56	307.51	1.95	-123.61
C=CCCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014184	0	33	-2.0	-119.36	300.14	3.20	-116.16
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014185	0	33	-2.0	-120.47	299.85	3.05	-117.42
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005014186	0	36	-2.0	-122.17	311.31	3.73	-118.44
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250005014187	0	27	-2.0	-114.83	273.52	1.71	-113.12
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250005014188	0	27	-2.0	-100.58	273.51	1.72	-98.86
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014189	0	26	-2.0	-123.33	253.02	0.84	-122.49
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014190	0	29	-2.0	-121.48	272.30	0.62	-120.86
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014191	0	26	-2.0	-110.27	258.07	0.23	-110.04
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014192	0	24	-2.0	-114.29	250.20	-0.50	-114.79
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1	REAL250005014193	0	26	-2.0	-99.66	269.55	-0.21	-99.87
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250005014194	0	26	-2.0	-100.29	269.38	-0.07	-100.36
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250005014195	0	30	-2.0	-112.39	279.71	1.18	-111.21
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014196	0	32	-2.0	-123.03	282.94	0.91	-122.12
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014197	0	29	-2.0	-101.97	279.57	1.01	-100.96
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250005014198	0	27	-2.0	-120.99	259.54	0.68	-120.31
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC=CC1	REAL250005014199	0	28	-2.0	-122.63	268.42	1.06	-121.57
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014200	0	32	-2.0	-116.88	278.34	1.12	-115.76
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250005014201	0	27	-2.0	-123.96	267.30	0.84	-123.12
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014202	0	30	-2.0	-119.98	275.49	1.39	-118.59
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCO1	REAL250005014203	0	28	-2.0	-126.70	270.80	-0.48	-127.18
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014204	0	27	-2.0	-107.33	274.46	-0.20	-107.53
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014205	0	27	-2.0	-119.21	260.26	0.86	-118.35
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014206	0	27	-2.0	-118.86	263.05	0.61	-118.25
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250005014207	0	30	-2.0	-122.76	276.26	1.14	-121.62
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=N1	REAL250005014208	0	30	-2.0	-133.64	283.94	0.72	-132.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=N1	REAL250005014209	0	30	-2.0	-120.52	288.87	0.15	-120.37
CC1=CC=NC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=N1	REAL250005014210	0	28	-2.0	-124.18	281.00	-0.58	-124.76
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)=N1	REAL250005014211	0	31	-2.0	-132.95	289.99	0.38	-132.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)=N1	REAL250005014212	0	31	-2.0	-132.87	292.52	0.83	-132.04
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)=N1	REAL250005014213	0	31	-2.0	-133.45	294.24	0.67	-132.78
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])=N1	REAL250005014214	0	31	-2.0	-129.88	293.78	0.54	-129.34
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014215	0	38	-2.0	-122.45	323.87	2.10	-120.35
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014216	0	38	-2.0	-109.15	328.80	1.71	-107.44
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014217	0	36	-2.0	-113.15	320.93	0.86	-112.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014218	0	29	-2.0	-121.26	270.90	-0.01	-121.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014219	0	32	-2.0	-119.51	290.19	-0.23	-119.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014220	0	29	-2.0	-108.58	275.95	-0.63	-109.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014221	0	27	-2.0	-112.41	268.08	-1.35	-113.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014222	0	32	-2.0	-100.47	297.45	0.16	-100.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014223	0	30	-2.0	-118.55	276.75	-0.33	-118.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005014224	0	31	-2.0	-121.27	287.66	0.11	-121.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014225	0	30	-2.0	-118.91	280.45	-0.03	-118.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014226	0	30	-2.0	-116.64	278.14	-0.00	-116.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014227	0	30	-2.0	-117.42	280.91	-0.24	-117.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])N=N1	REAL250005014228	0	30	-2.0	-128.77	283.91	0.51	-128.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])N=N1	REAL250005014229	0	30	-2.0	-115.92	288.84	-0.07	-115.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])N=N1	REAL250005014230	0	28	-2.0	-119.49	280.97	-0.79	-120.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)N=N1	REAL250005014231	0	31	-2.0	-129.60	288.88	0.27	-129.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)N=N1	REAL250005014232	0	31	-2.0	-131.54	294.63	0.68	-130.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)N=N1	REAL250005014233	0	31	-2.0	-123.66	290.24	0.61	-123.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])N=N1	REAL250005014234	0	31	-2.0	-125.81	293.05	0.36	-125.45
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005014235	0	36	-2.0	-127.36	311.83	2.08	-125.28
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005014236	0	36	-2.0	-113.50	316.89	1.66	-111.84
O=C([O-])COCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005014237	0	34	-2.0	-117.64	309.02	0.80	-116.84
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=NO1	REAL250005014238	0	30	-2.0	-129.82	285.53	-0.60	-130.42
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=NO1	REAL250005014239	0	30	-2.0	-116.42	290.45	-1.00	-117.42
CC1=NC(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])=NO1	REAL250005014240	0	28	-2.0	-120.19	282.58	-1.85	-122.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014241	0	37	-2.0	-126.67	299.53	3.61	-123.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014242	0	40	-2.0	-119.45	311.06	3.62	-115.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014243	0	37	-2.0	-112.51	304.59	3.19	-109.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014244	0	35	-2.0	-116.82	296.72	2.34	-114.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014245	0	40	-2.0	-103.25	326.08	3.97	-99.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014246	0	38	-2.0	-122.40	305.39	3.51	-118.89
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014247	0	38	-2.0	-124.52	312.83	3.77	-120.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014248	0	38	-2.0	-122.11	309.96	3.73	-118.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014249	0	38	-2.0	-121.80	309.57	3.57	-118.23
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005014250	0	30	-2.0	-122.13	284.98	1.12	-121.01
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005014251	0	30	-2.0	-109.67	289.91	0.73	-108.94
O=C([O-])COCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005014252	0	28	-2.0	-113.58	282.03	-0.13	-113.71
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014253	0	38	-2.0	-127.23	320.25	1.07	-126.16
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014254	0	38	-2.0	-113.10	323.75	1.43	-111.67
COC(C)(C)CCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014255	0	36	-2.0	-117.16	315.88	0.57	-116.59
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014256	0	26	-2.0	-122.67	259.88	2.46	-120.21
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014257	0	29	-2.0	-120.75	279.17	2.40	-118.35
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014258	0	26	-2.0	-109.14	264.93	2.04	-107.10
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014259	0	24	-2.0	-113.40	257.06	1.19	-112.21
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250005014260	0	30	-2.0	-111.75	285.52	3.00	-108.75
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014261	0	32	-2.0	-122.14	294.00	2.72	-119.42
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014262	0	29	-2.0	-100.79	286.43	2.82	-97.97
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250005014263	0	27	-2.0	-120.10	265.61	2.37	-117.73
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC=CC1	REAL250005014264	0	28	-2.0	-122.84	275.29	2.86	-119.98
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014265	0	32	-2.0	-117.62	287.62	2.80	-114.82
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CC1	REAL250005014266	0	27	-2.0	-123.52	274.15	2.66	-120.86
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014267	0	30	-2.0	-119.72	285.51	3.06	-116.66
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCO1	REAL250005014268	0	28	-2.0	-127.36	277.14	1.37	-125.99
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014269	0	27	-2.0	-117.95	269.81	2.54	-115.41
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014270	0	27	-2.0	-118.01	269.91	2.42	-115.59
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250005014271	0	30	-2.0	-122.74	283.13	2.96	-119.78
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C(C)(C)C	REAL250005014272	0	40	-2.0	-126.72	319.25	3.87	-122.85
CC(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C(C)(C)C	REAL250005014273	0	40	-2.0	-112.39	324.18	3.49	-108.90
CC(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])C(C)(C)C	REAL250005014274	0	38	-2.0	-116.60	316.31	2.63	-113.97
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005014275	0	26	-2.0	-110.14	266.96	-1.27	-111.41
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005014276	0	26	-2.0	-96.48	266.81	-1.24	-97.72
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014277	0	25	-2.0	-118.02	246.46	-2.14	-120.16
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014278	0	28	-2.0	-117.56	265.75	-2.36	-119.92
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014279	0	25	-2.0	-105.93	251.52	-2.75	-108.68
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014280	0	23	-2.0	-109.72	243.65	-3.48	-113.20
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1	REAL250005014281	0	25	-2.0	-95.62	262.85	-3.17	-98.79
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005014282	0	25	-2.0	-96.60	262.68	-3.02	-99.62
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005014283	0	29	-2.0	-108.95	272.37	-1.77	-110.72
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014284	0	31	-2.0	-120.04	280.58	-2.08	-122.12
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014285	0	28	-2.0	-98.25	273.02	-1.97	-100.22
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250005014286	0	26	-2.0	-114.30	252.19	-2.45	-116.75
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC=CC1	REAL250005014287	0	27	-2.0	-119.52	261.85	-1.92	-121.44
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014288	0	31	-2.0	-116.01	275.92	-1.99	-118.00
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250005014289	0	26	-2.0	-118.29	259.62	-2.12	-120.41
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014290	0	29	-2.0	-116.04	274.30	-1.71	-117.75
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCO1	REAL250005014291	0	27	-2.0	-119.28	264.10	-3.44	-122.72
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014292	0	26	-2.0	-112.92	253.56	-2.11	-115.03
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014293	0	26	-2.0	-114.73	256.50	-2.37	-117.10
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250005014294	0	29	-2.0	-116.81	269.56	-1.83	-118.64
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014295	0	40	-2.0	-125.83	324.87	3.95	-121.88
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014296	0	40	-2.0	-111.86	329.92	3.53	-108.33
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014297	0	38	-2.0	-116.02	322.05	2.68	-113.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL250005014298	0	31	-2.0	-121.51	291.74	4.46	-117.05
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL250005014299	0	31	-2.0	-104.83	291.73	4.48	-100.35
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])CC1	REAL250005014300	0	30	-2.0	-130.25	271.24	3.40	-126.85
C=CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)CC1	REAL250005014301	0	33	-2.0	-125.77	290.54	3.34	-122.43
C=CC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CC1	REAL250005014302	0	30	-2.0	-115.69	276.32	2.97	-112.72
C=CC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005014303	0	28	-2.0	-119.71	268.44	2.12	-117.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL250005014304	0	30	-2.0	-103.12	287.77	2.56	-100.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL250005014305	0	30	-2.0	-103.99	287.60	2.69	-101.30
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL250005014306	0	34	-2.0	-118.47	296.89	3.93	-114.54
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-])CC1	REAL250005014307	0	36	-2.0	-121.83	300.31	3.82	-118.01
C=CC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005014308	0	33	-2.0	-105.83	297.79	3.76	-102.07
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005014309	0	31	-2.0	-123.67	276.96	3.31	-120.36
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL250005014310	0	32	-2.0	-125.85	288.00	3.72	-122.13
C=CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)CC1	REAL250005014311	0	36	-2.0	-123.75	300.71	3.65	-120.10
C=CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005014312	0	31	-2.0	-123.29	278.00	3.60	-119.69
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC2(C)C)CC1	REAL250005014313	0	34	-2.0	-121.25	293.73	4.07	-117.18
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)CC1	REAL250005014314	0	32	-2.0	-131.04	288.20	2.27	-128.77
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL250005014315	0	31	-2.0	-113.17	289.37	2.45	-110.72
C=CC1(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)CC1	REAL250005014316	0	31	-2.0	-121.68	281.16	3.50	-118.18
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005014317	0	31	-2.0	-125.64	281.28	3.37	-122.27
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL250005014318	0	34	-2.0	-126.63	294.48	3.90	-122.73
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)CCC1	REAL250005014319	0	33	-2.0	-122.15	298.17	4.11	-118.04
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)CCC1	REAL250005014320	0	33	-2.0	-105.37	298.16	4.12	-101.25
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014321	0	32	-2.0	-131.03	277.67	3.04	-127.99
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014322	0	35	-2.0	-124.88	291.78	2.99	-121.89
CC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CCC1	REAL250005014323	0	32	-2.0	-116.23	282.72	2.63	-113.60
CC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CCC1	REAL250005014324	0	30	-2.0	-120.58	274.85	1.78	-118.80
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)CCC1	REAL250005014325	0	32	-2.0	-103.68	294.20	2.19	-101.49
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)CCC1	REAL250005014326	0	32	-2.0	-104.49	294.03	2.34	-102.15
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CCC1	REAL250005014327	0	36	-2.0	-117.21	303.81	3.56	-113.65
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014328	0	38	-2.0	-127.08	307.61	3.32	-123.76
CC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CCC1	REAL250005014329	0	35	-2.0	-106.32	304.22	3.41	-102.91
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CCC1	REAL250005014330	0	33	-2.0	-125.54	283.39	2.96	-122.58
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CCC1	REAL250005014331	0	34	-2.0	-128.23	293.02	3.46	-124.77
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014332	0	38	-2.0	-125.53	307.13	3.30	-122.23
CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CCC1	REAL250005014333	0	33	-2.0	-129.03	291.93	3.25	-125.78
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014334	0	36	-2.0	-123.14	300.16	3.73	-119.41
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)CCC1	REAL250005014335	0	34	-2.0	-133.15	294.92	1.95	-131.20
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014336	0	33	-2.0	-125.42	288.05	3.16	-122.26
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CCC1	REAL250005014337	0	33	-2.0	-125.61	287.85	3.01	-122.60
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)CCC1	REAL250005014338	0	36	-2.0	-127.96	299.26	3.69	-124.27
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])CCC1	REAL250005014339	0	36	-2.0	-135.32	307.51	2.81	-132.51
COCC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CCC1	REAL250005014340	0	36	-2.0	-120.16	313.38	2.41	-117.75
COCC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CCC1	REAL250005014341	0	34	-2.0	-124.60	305.51	1.56	-123.04
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])O1	REAL250005014342	0	36	-2.0	-132.42	311.20	2.16	-130.26
CC1CCC(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])O1	REAL250005014343	0	36	-2.0	-118.03	316.12	1.76	-116.27
CC1CCC(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])O1	REAL250005014344	0	34	-2.0	-122.27	308.25	0.91	-121.36
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014345	0	31	-2.0	-134.14	282.79	1.78	-132.36
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014346	0	31	-2.0	-120.30	287.84	1.17	-119.13
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014347	0	29	-2.0	-124.07	279.98	0.44	-123.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014348	0	32	-2.0	-134.65	288.57	1.49	-133.16
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014349	0	32	-2.0	-134.93	293.65	1.91	-133.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014350	0	32	-2.0	-130.16	288.76	1.93	-128.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014351	0	32	-2.0	-129.45	291.56	1.69	-127.76