CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CN(C2CC2)N=C1	REAL000000123457	0	42	0.0	-52.90	336.22	3.79	-49.11
CCCC[N@@H+]1CCC(CNC(=O)C2(C(=O)[O-])CNCCO2)C1	REAL000000123459	1	49	0.0	-68.11	370.27	4.06	-64.05
CCCC[N@H+]1CCC(CNC(=O)C2(C(=O)[O-])CNCCO2)C1	REAL000000123459	1	49	0.0	-67.34	367.88	3.91	-63.43
CCCC[N@@H+]1CCC(CNC(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL000000123460	0	53	0.0	-85.57	399.87	9.74	-75.83
CCCC[N@H+]1CCC(CNC(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL000000123460	1	53	0.0	-80.62	399.77	9.67	-70.95
CS(=O)(=O)C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123461	0	39	0.0	-67.67	321.58	0.80	-66.86
CN1C=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(C(F)F)=N1	REAL000000123463	0	38	0.0	-61.21	318.15	2.57	-58.64
O=C([O-])C1(C(=O)NCCN2C=C(I)C=N2)C[NH2+]CCO1	REAL000000123465	0	35	0.0	-54.69	315.62	2.76	-51.93
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCN1C=C(I)C=N1	REAL000000123466	0	33	0.0	-66.14	308.45	2.22	-63.92
[NH3+][C@@H](CC(=O)NCCN1C=C(I)C=N1)C(=O)[O-]	REAL000000123467	0	30	0.0	-37.19	286.21	1.60	-35.59
O=C([O-])C1(C(=O)N2CCCC3(CCCC[NH2+]3)C2)CNCCO1	REAL000000123468	1	47	0.0	-41.73	324.56	3.27	-38.46
O=C([O-])C1(C(=O)N2CCCN(CC3=CC=CC=C3)CC(F)(F)C2)C[NH2+]CCO1	REAL000000123469	0	53	0.0	-45.46	369.46	6.07	-39.38
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCN(CC2=CC=CC=C2)CC(F)(F)C1	REAL000000123470	0	51	0.0	-57.25	380.33	6.61	-50.64
[NH3+][C@@H](CC(=O)N1CCCN(CC2=CC=CC=C2)CC(F)(F)C1)C(=O)[O-]	REAL000000123471	0	48	0.0	-30.02	359.16	5.82	-24.20
CCC(C)[N@@H+]1CCC(CNC(=O)C2(C(=O)[O-])CNCCO2)C1	REAL000000123472	1	49	0.0	-64.47	362.17	3.61	-60.86
CCC(C)[N@H+]1CCC(CNC(=O)C2(C(=O)[O-])CNCCO2)C1	REAL000000123472	1	49	0.0	-65.68	361.41	3.59	-62.09
CCC(C)[N@@H+]1CCC(CNC(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL000000123473	0	53	0.0	-83.19	392.66	9.37	-73.82
CCC(C)[N@H+]1CCC(CNC(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL000000123473	1	53	0.0	-75.65	391.86	9.30	-66.35
O=C([O-])C1(C(=O)NCC23CC(C2)C[N@@H+]3C2CC2)CNCCO1	REAL000000123474	1	45	0.0	-58.84	342.49	3.40	-55.44
O=C([O-])C1(C(=O)NCC23CC(C2)C[N@H+]3C2CC2)CNCCO1	REAL000000123474	1	45	0.0	-60.19	335.03	3.32	-56.87
O=C([O-])C1CC12CCC(C(=O)NCC13CC(C1)C[N@@H+]3C1CC1)C2	REAL000000123475	0	49	0.0	-74.11	372.87	9.08	-65.03
O=C([O-])C1CC12CCC(C(=O)NCC13CC(C1)C[N@H+]3C1CC1)C2	REAL000000123475	1	49	0.0	-81.02	372.26	9.21	-71.81
CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1C1=CC=CC=C1	REAL000000123477	0	49	0.0	-60.08	383.30	8.03	-52.05
CCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1C1=CC=CC=C1	REAL000000123478	0	46	0.0	-32.64	368.49	8.13	-24.51
O=C([O-])C1(C(=O)NCCNC(=O)CC2=CC=C(F)C=C2)C[NH2+]CCO1	REAL000000123480	0	45	0.0	-58.61	372.52	2.88	-55.73
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCNC(=O)CC1=CC=C(F)C=C1	REAL000000123481	0	43	0.0	-69.21	365.33	2.33	-66.88
[NH3+][C@@H](CC(=O)NCCNC(=O)CC1=CC=C(F)C=C1)C(=O)[O-]	REAL000000123482	0	40	0.0	-40.71	342.54	1.73	-38.98
CCC1=CC=CC2=C1CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000123484	0	45	0.0	-50.75	332.62	7.11	-43.65
CCN(CCCOCC1=CC=CC=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123486	0	51	0.0	-51.46	387.76	7.19	-44.27
CCN(CCCOCC1=CC=CC=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123487	0	49	0.0	-60.74	387.62	6.80	-53.94
CCN(CCCOCC1=CC=CC=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123488	0	46	0.0	-32.52	370.42	6.43	-26.09
[NH3+][C@@H](CCC(=O)[O-])C(=O)N(CC1=CC=CC=C1)C1=CC=CC(Cl)=C1	REAL000000123490	0	43	0.0	-60.11	361.06	8.90	-51.21
[NH3+][C@@H](CC(=O)N(CC1=CC=CC=C1)C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL000000123491	0	40	0.0	-31.27	347.64	8.50	-22.77
[NH3+]C1CCC2(CC1)CN(C(=O)C1(C(=O)[O-])CNCCO1)CCO2	REAL000000123494	1	48	0.0	-70.52	338.96	0.33	-70.19
CC1=CC=C(Br)C=C1C1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000123496	0	40	0.0	-59.68	340.99	5.37	-54.31
CC1=CC=C(Br)C=C1C1(NC(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000123497	0	37	0.0	-32.07	318.64	4.78	-27.29
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCCCCC1C1=CC=CC=C1	REAL000000123499	0	49	0.0	-58.50	340.95	8.36	-50.15
[NH3+][C@@H](CC(=O)N1CCCCCCC1C1=CC=CC=C1)C(=O)[O-]	REAL000000123500	0	46	0.0	-30.82	328.24	8.05	-22.77
O=C([O-])C1(C(=O)N2CCC3(CC4=CC=CC=C4C3=O)CC2)C[NH2+]CCO1	REAL000000123502	0	48	0.0	-46.91	355.00	7.24	-39.67
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(CC3=CC=CC=C3C2=O)CC1	REAL000000123503	0	46	0.0	-67.83	349.66	6.63	-61.19
[NH3+][C@@H](CC(=O)N1CCC2(CC3=CC=CC=C3C2=O)CC1)C(=O)[O-]	REAL000000123504	0	43	0.0	-36.67	329.67	6.21	-30.46
O=C([O-])C1(C(=O)NCCC(C(F)F)N2CCOCC2)C[NH2+]CCO1	REAL000000123506	0	47	0.0	-54.78	357.26	0.49	-54.29
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC(C(F)F)N1CCOCC1	REAL000000123507	0	45	0.0	-65.04	345.18	0.07	-64.97
[NH3+][C@@H](CC(=O)NCCC(C(F)F)N1CCOCC1)C(=O)[O-]	REAL000000123508	0	42	0.0	-35.82	325.01	-0.38	-36.20
C[C@@H]1CC2=C(Cl)C=CC=C2[C@@H]1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123513	0	40	0.0	-59.97	335.14	6.18	-53.80
COC(=O)C1=C2CNCCN2C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000123515	0	48	0.0	-58.66	382.98	1.62	-57.05
COC(=O)C1=C2CNCCN2C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000123516	0	46	0.0	-68.03	375.80	1.07	-66.96
COC(=O)C1=C2CNCCN2C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000123517	0	43	0.0	-38.95	353.57	0.45	-38.49
O=C([O-])C1(C(=O)N2CC34CCCC3(COC4)C2)C[NH2+]CCO1	REAL000000123518	0	44	0.0	-53.85	316.19	3.47	-50.38
CC(C)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(Br)C=C1	REAL000000123520	0	42	0.0	-59.54	347.40	5.68	-53.87
CC(C)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(Br)C=C1	REAL000000123521	0	39	0.0	-32.46	321.45	5.39	-27.07
C[C@@H]1CO[C@@H](C2=CC=CC=C2)CN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123523	0	44	0.0	-58.35	337.78	5.14	-53.21
COC(=O)CCC1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCOC1	REAL000000123525	0	43	0.0	-63.82	337.96	3.02	-60.80
CC(C)(C)C[C@@H]1CN(C(=O)C2(C(=O)[O-])CNCCO2)C[C@H]1[NH3+]	REAL000000123527	1	49	0.0	-83.85	349.21	1.60	-82.26
CN1N=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C2=CC=CC=C2C1=O	REAL000000123528	0	43	0.0	-58.31	349.51	3.14	-55.17
CN1N=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC=C2C1=O	REAL000000123529	0	41	0.0	-69.43	342.36	2.59	-66.84
CN1N=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC=C2C1=O	REAL000000123530	0	38	0.0	-41.79	320.12	1.98	-39.81
O=C([O-])C1(C(=O)NCC2=NOC(C3=CC=C4C=CC=CC4=C3)=C2)C[NH2+]CCO1	REAL000000123532	0	47	0.0	-50.51	385.89	6.98	-43.54
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(C2=CC=C3C=CC=CC3=C2)=C1	REAL000000123533	0	45	0.0	-61.76	378.72	6.42	-55.34
[NH3+][C@@H](CC(=O)NCC1=NOC(C2=CC=C3C=CC=CC3=C2)=C1)C(=O)[O-]	REAL000000123534	0	42	0.0	-34.74	356.34	5.83	-28.91
COC(=O)C1=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C(Cl)S1	REAL000000123536	0	38	0.0	-52.73	346.67	3.95	-48.78
COC(=O)C1=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C(Cl)S1	REAL000000123537	0	36	0.0	-62.81	339.51	3.40	-59.41
COC(=O)C1=CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C(Cl)S1	REAL000000123538	0	33	0.0	-34.30	317.12	2.80	-31.50
CC(C)(C)C1=CC=C(C2CNCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000123540	1	54	0.0	-58.14	394.62	4.99	-53.16
CC(C)(C)C1=CC=C(C2CNCCN2C(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000123541	1	51	0.0	-30.54	375.21	4.61	-25.93
CCCCCN(CC1=C(C)N(C)N=C1C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123542	0	54	0.0	-58.61	400.96	6.64	-51.98
CCCCCN(CC1=C(C)N(C)N=C1C)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123543	0	51	0.0	-34.55	391.21	6.63	-27.92
C=CCCC1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCOCC1	REAL000000123545	0	49	0.0	-50.64	357.35	3.97	-46.66
CC(C)[C@@H]1C[C@H](CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C2=CC=CC=C21	REAL000000123547	0	51	0.0	-53.00	378.53	7.53	-45.47
CC(C)[C@@H]1C[C@H](CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC=C21	REAL000000123548	0	49	0.0	-59.98	371.31	7.00	-52.98
CC(C)[C@@H]1C[C@H](CNC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC=C21	REAL000000123549	0	46	0.0	-31.64	348.89	6.44	-25.19
CC(CC1=CC=C(O)C=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123551	0	42	0.0	-48.34	332.62	2.47	-45.86
COCCN(CC1=C(C)N(C)N=C1C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123553	0	49	0.0	-55.50	366.10	3.75	-51.75
COCCN(CC1=C(C)N(C)N=C1C)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123554	0	46	0.0	-33.64	345.87	3.29	-30.35
CC1C2=NN=C(C3CCCC3)N2CCN1C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123556	0	51	0.0	-51.48	377.53	6.96	-44.52
CC1C2=NN=C(C3CCCC3)N2CCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123557	0	49	0.0	-71.02	365.18	6.25	-64.78
CC1C2=NN=C(C3CCCC3)N2CCN1C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123558	0	46	0.0	-40.90	352.30	6.01	-34.89
COC1=CC2=C(C=C1OC)C(C1CC1)N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL000000123560	0	52	0.0	-63.39	401.59	6.77	-56.62
COC1=CC2=C(C=C1OC)C(C1CC1)N(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2	REAL000000123561	0	49	0.0	-35.22	382.42	6.32	-28.89
O=C([O-])C1(C(=O)NCC2=CC=C3C(=O)C=CNC3=C2)C[NH2+]CCO1	REAL000000123563	0	41	0.0	-59.04	335.79	3.49	-55.55
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C2C(=O)C=CNC2=C1	REAL000000123564	0	39	0.0	-71.32	328.62	2.94	-68.38
CC1=CC(Cl)=CN2C=C(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)N=C12	REAL000000123566	0	41	0.0	-50.38	350.05	5.27	-45.10
CC1=CC(Cl)=CN2C=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])N=C12	REAL000000123567	0	39	0.0	-60.69	342.85	4.73	-55.96
CC1=CC(Cl)=CN2C=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])N=C12	REAL000000123568	0	36	0.0	-33.97	320.47	4.13	-29.84
CN(CC1=CC(F)=CC(C(F)(F)F)=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123570	0	41	0.0	-45.51	343.59	6.76	-38.76
CN(CC1=CC(F)=CC(C(F)(F)F)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123571	0	39	0.0	-59.27	336.77	6.16	-53.10
CN(CC1=CC(F)=CC(C(F)(F)F)=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123572	0	36	0.0	-34.94	317.75	5.70	-29.23
O=C([O-])C1(C(=O)NC2=CC(Cl)=C3OCCOC3=C2)C[NH2+]CCO1	REAL000000123574	0	38	0.0	-51.44	319.39	3.21	-48.24
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(Cl)=C2OCCOC2=C1	REAL000000123575	0	36	0.0	-65.54	312.11	2.73	-62.81
[NH3+][C@@H](CC(=O)NC1=CC(Cl)=C2OCCOC2=C1)C(=O)[O-]	REAL000000123576	0	33	0.0	-35.80	290.02	2.13	-33.68
CCN(CC1=CC=CC=C1F)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123578	0	41	0.0	-45.59	304.69	6.17	-39.42
CCC[NH+](CCC)CCNC(=O)C1(C(=O)[O-])CNCCO1	REAL000000123580	1	48	0.0	-62.00	356.10	3.24	-58.76
CCC[NH+](CCC)CCNC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000123581	0	52	0.0	-79.47	391.13	9.28	-70.20
O=C([O-])C1(C(=O)NCC2CC3(C[NH2+]2)CCOCC3)CNCCO1	REAL000000123582	1	48	0.0	-61.65	354.75	0.13	-61.52
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=CC(Cl)=CC(Cl)=C1	REAL000000123583	0	40	0.0	-58.29	349.46	7.45	-50.84
[NH3+][C@@H](CC(=O)N1CCCC1C1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL000000123584	0	37	0.0	-30.84	330.54	7.01	-23.82
CC(C)N1CC[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)[C@@H]1C1=CC=C(F)C(F)=C1	REAL000000123586	0	53	0.0	-52.01	407.83	5.32	-46.69
CC(C)N1CC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H]1C1=CC=C(F)C(F)=C1	REAL000000123587	0	51	0.0	-65.02	403.76	4.98	-60.04
CC(C)N1CC[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])[C@@H]1C1=CC=C(F)C(F)=C1	REAL000000123588	0	48	0.0	-33.90	378.43	4.18	-29.72
CN(CC1=CC=C(C2=CSC=C2)C=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123589	0	45	0.0	-46.41	363.88	8.10	-38.31
CN(CC1=CC=C(C2=CSC=C2)C=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123590	0	43	0.0	-58.58	357.17	7.53	-51.05
CN(CC1=CC=C(C2=CSC=C2)C=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123591	0	40	0.0	-32.34	338.22	7.08	-25.26
COC(=O)C1CC(C[NH3+])CN(C(=O)C2(C(=O)[O-])CNCCO2)C1	REAL000000123595	1	46	0.0	-74.00	347.09	0.95	-73.05
CC(C)N1CC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H]1C1=CC=C(Cl)C(F)=C1	REAL000000123597	0	51	0.0	-63.84	413.65	5.42	-58.42
CC(C)N1CC[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])[C@@H]1C1=CC=C(Cl)C(F)=C1	REAL000000123598	0	48	0.0	-32.53	388.17	4.63	-27.90
CC(CC1=CC=CC=C1O)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123599	0	42	0.0	-49.93	335.36	2.48	-47.45
CC(C)(C)N1CC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H]1C1=CC=C(Cl)C(F)=C1	REAL000000123603	0	54	0.0	-60.08	423.72	5.43	-54.65
CC(C)(C)N1CC[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])[C@@H]1C1=CC=C(Cl)C(F)=C1	REAL000000123604	0	51	0.0	-33.21	403.55	5.07	-28.14
CN(CCCS(C)(=O)=O)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123605	0	40	0.0	-54.76	324.14	1.01	-53.75
N#CC1=CC2=C(CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)NC1=O	REAL000000123607	1	40	0.0	-59.84	321.55	3.14	-56.70
N#CC1=CC2=C(CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)NC1=O	REAL000000123608	1	38	0.0	-75.84	316.74	2.53	-73.31
COC(=O)C1=CC2=C(C=C1F)CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000123610	0	45	0.0	-54.71	355.74	6.58	-48.13
COC(=O)C1=CC2=C(C=C1F)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL000000123611	0	43	0.0	-66.20	350.93	5.97	-60.24
COC(=O)C1=CC2=C(C=C1F)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2	REAL000000123612	0	40	0.0	-38.67	331.10	5.53	-33.14
O=C([O-])C1(C(=O)NCC2C3CC4CC(C3)CC2C4)C[NH2+]CCO1	REAL000000123615	0	49	0.0	-49.43	340.91	5.57	-43.86
CC(=O)NC1=CC=CC(NC(=O)CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000123617	0	46	0.0	-60.03	373.92	0.98	-59.04
CC(=O)NC1=CC=CC(NC(=O)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000123618	0	44	0.0	-69.66	367.03	0.43	-69.23
CC(=O)NC1=CC=CC(NC(=O)CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000123619	0	41	0.0	-41.94	343.54	-0.15	-42.09
CC(C)NC(=O)CN1C=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=N1	REAL000000123621	0	45	0.0	-59.32	362.10	1.49	-57.83
CC(C)NC(=O)CN1C=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=N1	REAL000000123622	0	43	0.0	-75.26	354.96	1.03	-74.24
CC1CCCCN1S(=O)(=O)C1=CC=C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000123624	0	54	0.0	-40.14	421.20	3.88	-36.27
O=C([O-])C1(C(=O)NC2CC3=CC=C(Br)C=C3NC2=O)C[NH2+]CCO1	REAL000000123625	0	40	0.0	-48.30	343.09	2.80	-45.50
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CC2=CC=C(Br)C=C2NC1=O	REAL000000123626	0	38	0.0	-62.16	335.89	2.26	-59.89
[NH3+][C@@H](CC(=O)NC1CC2=CC=C(Br)C=C2NC1=O)C(=O)[O-]	REAL000000123627	0	35	0.0	-35.09	313.51	1.67	-33.42
O=C([O-])C1(C(=O)NC2=CN(CCN3CCCC3=O)N=C2)C[NH2+]CCO1	REAL000000123628	0	46	0.0	-55.27	368.62	3.19	-52.08
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(CCN2CCCC2=O)N=C1	REAL000000123629	0	44	0.0	-69.93	361.45	2.72	-67.21
[NH3+][C@@H](CC(=O)NC1=CN(CCN2CCCC2=O)N=C1)C(=O)[O-]	REAL000000123630	0	41	0.0	-40.20	339.07	2.13	-38.06
CC(CC(=O)NC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123633	0	45	0.0	-66.46	359.56	3.84	-62.62
CC(CC(=O)NC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123634	0	43	0.0	-69.46	352.35	3.31	-66.15
CC1CCC2=C(C1)SC(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)=N2	REAL000000123637	0	44	0.0	-54.47	354.21	4.03	-50.44
CC1CCC2=C(C1)SC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=N2	REAL000000123638	0	42	0.0	-62.45	347.06	3.49	-58.96
O=C([O-])C1(C(=O)NC2=NNC(C3CC[NH2+]CC3)=C2)CNCCO1	REAL000000123640	1	44	0.0	-83.21	339.00	1.08	-82.13
O=C([O-])C1(C(=O)NC(CO)CC2=CC=CC=C2)C[NH2+]CCO1	REAL000000123641	0	42	0.0	-53.35	334.81	2.22	-51.13
COC1(C(F)(F)CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCCCC1	REAL000000123643	0	48	0.0	-49.91	356.42	3.73	-46.18
COC1(C(F)(F)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCCCC1	REAL000000123644	0	46	0.0	-59.57	349.16	3.18	-56.39
COC1(C(F)(F)CNC(=O)C[C@H]([NH3+])C(=O)[O-])CCCCC1	REAL000000123645	0	43	0.0	-31.31	326.77	2.58	-28.73
COC(=O)C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1OC	REAL000000123647	0	45	0.0	-57.26	342.37	4.05	-53.22
COC(=O)C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1OC	REAL000000123648	0	43	0.0	-63.69	338.57	3.44	-60.25
O=C([O-])C1(C(=O)NC2=CC=C3OCCNC(=O)C3=C2)C[NH2+]CCO1	REAL000000123651	0	41	0.0	-59.09	327.29	0.72	-58.36
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C2OCCNC(=O)C2=C1	REAL000000123652	0	39	0.0	-71.38	320.02	0.26	-71.12
CC1(C)CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C(N)=O)CCO1	REAL000000123654	0	44	0.0	-67.39	327.34	-0.85	-68.24
CC(CC1=CNC2=CC(F)=C(F)C=C12)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123656	0	45	0.0	-53.95	352.54	5.09	-48.86
CC(CC1=CNC2=CC(F)=C(F)C=C12)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123657	0	43	0.0	-60.63	359.31	5.11	-55.51
CC(CC1=CNC2=CC(F)=C(F)C=C12)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123658	0	40	0.0	-37.06	337.10	4.50	-32.56
CCOC(=O)C(CC1CC=CCC1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123660	0	49	0.0	-59.98	379.40	6.77	-53.21
CCOC(=O)C(CC1CC=CCC1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123661	0	46	0.0	-31.99	360.67	6.30	-25.69
CCOC(=O)C(CC1=CC=CC(F)=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123663	0	45	0.0	-65.34	379.59	6.12	-59.22
CCOC(=O)C(CC1=CC=CC(F)=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123664	0	42	0.0	-34.34	356.89	5.52	-28.81
CN(CC1=CC=CC(OC(F)F)=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123666	0	42	0.0	-49.24	333.38	5.29	-43.94
CN(CC1=CC=CC(OC(F)F)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123667	0	40	0.0	-59.75	330.28	4.64	-55.10
CN(CC1=CC=CC(OC(F)F)=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123668	0	37	0.0	-33.63	311.77	4.24	-29.39
CC[N@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CNCCO2)CC1	REAL000000123670	1	49	0.0	-66.64	350.01	5.11	-61.53
CC[N@@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CNCCO2)CC1	REAL000000123670	1	49	0.0	-68.43	350.12	5.06	-63.37
CC[N@H+](C)CC1CCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CC1	REAL000000123671	0	53	0.0	-92.11	380.95	10.75	-81.36
CC[N@@H+](C)CC1CCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CC1	REAL000000123671	1	53	0.0	-91.97	377.64	10.62	-81.35
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1(C(F)(F)F)CC1	REAL000000123672	0	39	0.0	-60.92	331.94	4.23	-56.68
COC(=O)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1(C(F)(F)F)CC1	REAL000000123673	0	36	0.0	-33.85	309.58	3.64	-30.21
O=C([O-])C1(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)C[NH2+]CCO1	REAL000000123675	0	38	0.0	-54.45	322.85	0.08	-54.37
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F	REAL000000123676	0	36	0.0	-63.38	315.66	-0.47	-63.85
[NH3+][C@@H](CC(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)C(=O)[O-]	REAL000000123677	0	33	0.0	-35.47	293.28	-1.05	-36.52
CC1CC2=C(Cl)C=CC=C2C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123679	0	40	0.0	-58.85	333.70	5.85	-53.01
[NH3+][C@@H](CC(=O)NCC(O)(C1=CC=CC(C(F)(F)F)=C1)C(F)(F)F)C(=O)[O-]	REAL000000123681	0	40	0.0	-36.11	354.58	2.33	-33.78
O=C([O-])C1(C(=O)NCC2=CC=CC(C(F)F)=C2)C[NH2+]CCO1	REAL000000123682	0	38	0.0	-56.73	319.05	4.59	-52.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)N(CC1=CC=CC=C1Cl)C1CC1	REAL000000123684	0	40	0.0	-62.12	320.71	6.53	-55.59
CC1=CC=CC(N2CCCC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=O)=C1	REAL000000123688	0	49	0.0	-47.44	384.17	5.64	-41.80
CC1=CC=CC(N2CCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=O)=C1	REAL000000123689	0	47	0.0	-63.90	376.01	5.08	-58.83
CC1=CC=CC(N2CCCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=O)=C1	REAL000000123690	0	44	0.0	-40.40	354.17	4.52	-35.88
O=C([O-])C1(C(=O)NCC(O)(C2=CC=CC=C2Cl)C(F)(F)F)C[NH2+]CCO1	REAL000000123693	0	42	0.0	-50.06	348.86	2.62	-47.44
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(O)(C1=CC=CC=C1Cl)C(F)(F)F	REAL000000123694	0	40	0.0	-60.76	340.45	2.31	-58.45
[NH3+][C@@H](CC(=O)NCC(O)(C1=CC=CC=C1Cl)C(F)(F)F)C(=O)[O-]	REAL000000123695	0	37	0.0	-33.23	318.84	1.51	-31.73
O=C([O-])C1(C(=O)NCC(O)(C2=CC=C(Cl)C=C2)C(F)(F)F)C[NH2+]CCO1	REAL000000123696	0	42	0.0	-51.68	362.15	2.98	-48.70
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(O)(C1=CC=C(Cl)C=C1)C(F)(F)F	REAL000000123697	0	40	0.0	-63.45	353.39	2.35	-61.09
[NH3+][C@@H](CC(=O)NCC(O)(C1=CC=C(Cl)C=C1)C(F)(F)F)C(=O)[O-]	REAL000000123698	0	37	0.0	-34.95	331.01	1.76	-33.19
CC(C)CCOCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123699	0	47	0.0	-50.48	362.58	3.60	-46.89
O=C([O-])C1(C(=O)NC(CO)CC2=CC=CC(F)=C2)C[NH2+]CCO1	REAL000000123701	0	42	0.0	-52.62	341.32	2.28	-50.35
CCN1C2=C(C=CC=C2)C2=C1C=CC(N(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1)=C2	REAL000000123706	0	51	0.0	-57.33	395.19	9.95	-47.37
CCN1C2=C(C=CC=C2)C2=C1C=CC(N(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-])=C2	REAL000000123707	0	49	0.0	-63.16	392.63	9.36	-53.79
CCN1C2=C(C=CC=C2)C2=C1C=CC(N(C)C(=O)C[C@H]([NH3+])C(=O)[O-])=C2	REAL000000123708	0	46	0.0	-34.71	373.09	8.91	-25.80
CC1(C)SCCC1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123711	0	42	0.0	-50.01	324.30	4.10	-45.91
O=C([O-])C1(C(=O)NCC2C[NH2+]CCC23CCOC3)CNCCO1	REAL000000123713	1	48	0.0	-70.58	344.85	-0.34	-70.92
CC(CC1=CC=C(Cl)S1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123714	0	38	0.0	-53.50	333.86	5.07	-48.43
CC(CC1=CC=C(Cl)S1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123715	0	36	0.0	-60.10	326.40	4.58	-55.52
O=C([O-])C1(C(=O)N[C@H]2C[C@H](C3=CC=CC(Br)=C3)C2)C[NH2+]CCO1	REAL000000123717	0	42	0.0	-51.87	349.93	6.25	-45.62
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H]1C[C@H](C2=CC=CC(Br)=C2)C1	REAL000000123718	0	40	0.0	-61.54	342.78	5.71	-55.83
[NH3+][C@@H](CC(=O)N[C@H]1C[C@H](C2=CC=CC(Br)=C2)C1)C(=O)[O-]	REAL000000123719	0	37	0.0	-33.15	320.38	5.12	-28.02
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000123721	0	48	0.0	-50.10	324.37	6.29	-43.81
O=C([O-])C1(C(=O)NC2=CC=C(Br)C3=C2CCO3)C[NH2+]CCO1	REAL000000123723	0	37	0.0	-51.26	314.98	3.96	-47.30
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(Br)C2=C1CCO2	REAL000000123724	0	35	0.0	-65.41	308.67	3.50	-61.91
[NH3+][C@@H](CC(=O)NC1=CC=C(Br)C2=C1CCO2)C(=O)[O-]	REAL000000123725	0	32	0.0	-36.01	285.65	2.89	-33.12
COC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1N1CCCCC1=O	REAL000000123727	0	50	0.0	-58.16	390.30	4.85	-53.31
COC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1N1CCCCC1=O	REAL000000123728	0	48	0.0	-71.25	383.04	4.38	-66.87
COC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1N1CCCCC1=O	REAL000000123729	0	45	0.0	-40.37	360.67	3.78	-36.59
CC1(C)[C@H](OC2=CC=CC=C2)C[C@@H]1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123731	0	49	0.0	-50.68	373.51	6.31	-44.36
CC1(C)[C@H](OC2=CC=CC=C2)C[C@@H]1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123732	0	47	0.0	-58.25	366.20	5.79	-52.46
CC1(C)[C@H](OC2=CC=CC=C2)C[C@@H]1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123733	0	44	0.0	-32.69	347.03	4.78	-27.91
COC(=O)C1=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCN2C=C1	REAL000000123735	0	43	0.0	-59.05	336.84	5.27	-53.78
COC(=O)C1=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN2C=C1	REAL000000123736	0	41	0.0	-67.04	329.49	4.56	-62.48
O=C([O-])C1(C(=O)NCC23CC(CCC2)C(=O)N3)C[NH2+]CCO1	REAL000000123738	0	43	0.0	-53.12	323.43	1.13	-51.99
C[C@@H]1C[C@H](NC(=O)C2(C(=O)[O-])CNCCO2)C[C@H](C)[N@H+]1CC1=CC=CC=C1	REAL000000123741	1	56	0.0	-63.87	398.98	5.71	-58.16
C[C@@H]1C[C@H](NC(=O)C2(C(=O)[O-])CNCCO2)C[C@H](C)[N@@H+]1CC1=CC=CC=C1	REAL000000123741	1	56	0.0	-64.61	400.30	5.88	-58.73
C[C@@H]1C[C@H](NC(=O)C2CCC3(CC3C(=O)[O-])C2)C[C@H](C)[N@H+]1CC1=CC=CC=C1	REAL000000123744	0	60	0.0	-75.66	428.77	11.43	-64.23
C[C@@H]1C[C@H](NC(=O)C2CCC3(CC3C(=O)[O-])C2)C[C@H](C)[N@@H+]1CC1=CC=CC=C1	REAL000000123744	1	60	0.0	-80.14	428.84	11.55	-68.60
O=C([O-])C1(C(=O)NCC2(CO)CCC2CO)C[NH2+]CCO1	REAL000000123745	0	43	0.0	-52.35	328.83	-2.77	-55.13
O=C([O-])C1(C(=O)NC[C@]2(CO)COC[C@H]3CCCN32)C[NH2+]CCO1	REAL000000123747	0	49	0.0	-54.52	347.44	-0.93	-55.46
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC[C@]1(CO)COC[C@H]2CCCN21	REAL000000123748	1	47	0.0	-57.13	346.53	-2.12	-59.25
[NH3+][C@@H](CC(=O)NC[C@]1(CO)COC[C@H]2CCCN21)C(=O)[O-]	REAL000000123749	1	44	0.0	-31.16	324.19	-2.71	-33.87
O=C([O-])C1CC12CCC(C(=O)NC[C@]1(CO)COC[C@H]3CCC[N@@H+]31)C2	REAL000000123750	0	53	0.0	-72.99	383.22	4.81	-68.18
O=C([O-])C1CC12CCC(C(=O)NC[C@]1(CO)COC[C@H]3CCC[N@H+]31)C2	REAL000000123750	1	53	0.0	-73.61	381.85	4.31	-69.30
C[C@@H]1COC[C@@](CO)(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])N1CC1=CC=CC=C1	REAL000000123751	0	56	0.0	-56.78	397.25	-0.19	-56.97
C[C@@H]1COC[C@@](CO)(CNC(=O)C[C@H]([NH3+])C(=O)[O-])N1CC1=CC=CC=C1	REAL000000123752	0	53	0.0	-32.76	369.62	0.15	-32.60
O=C([O-])C1(C(=O)NCC2=NOC(C3=CC=C(Cl)C=C3)=C2)C[NH2+]CCO1	REAL000000123753	0	41	0.0	-49.02	356.57	5.26	-43.76
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(C2=CC=C(Cl)C=C2)=C1	REAL000000123754	0	39	0.0	-60.65	349.40	4.70	-55.95
[NH3+][C@@H](CC(=O)NCC1=NOC(C2=CC=C(Cl)C=C2)=C1)C(=O)[O-]	REAL000000123755	0	36	0.0	-33.68	327.01	4.11	-29.57
O=C([O-])C1(C(=O)N2CCC(CC(F)F)CC2)C[NH2+]CCO1	REAL000000123757	0	41	0.0	-47.99	309.50	5.16	-42.83
CC1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC2=C(Cl)C=CC=C21	REAL000000123759	0	42	0.0	-50.29	327.56	6.76	-43.53
CC1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=C(Cl)C=CC=C21	REAL000000123760	0	40	0.0	-58.95	322.04	6.12	-52.83
CC1OC2=CC=C(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2C1C	REAL000000123762	0	46	0.0	-53.41	358.24	4.80	-48.61
CC1OC2=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2C1C	REAL000000123763	0	44	0.0	-62.58	351.13	4.24	-58.34
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N1CCNCC1	REAL000000123765	1	46	0.0	-69.31	345.58	1.59	-67.72
CC1=CC(OC2=CC=NC=C2)=CC=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123766	0	45	0.0	-51.13	361.32	5.47	-45.66
CC1=CC(OC2=CC=NC=C2)=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123767	0	43	0.0	-64.46	353.85	4.99	-59.47
CC1=CC(OC2=CC=NC=C2)=CC=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123768	0	40	0.0	-35.88	331.99	4.39	-31.49
CC1=CC(OC2=CC=CC=N2)=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123771	0	43	0.0	-66.05	356.92	4.29	-61.76
CC1=CC(OC2=CC=CC=N2)=CC=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123772	0	40	0.0	-37.23	334.69	3.67	-33.56
CN1N=C(C(F)(F)F)C(Br)=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123774	0	36	0.0	-62.79	337.66	2.17	-60.62
CN1N=C(C(F)(F)F)C(Br)=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123775	0	33	0.0	-35.76	315.27	1.58	-34.19
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=NC=CC(C(F)(F)F)=N2)CCC1	REAL000000123777	0	41	0.0	-65.94	350.66	3.19	-62.74
[NH3+][C@@H](CC(=O)NC1(C2=NC=CC(C(F)(F)F)=N2)CCC1)C(=O)[O-]	REAL000000123778	0	38	0.0	-36.20	328.62	2.54	-33.66
O=C([O-])C1(C(=O)NC2=CC=CC(C3CC3(F)F)=C2)C[NH2+]CCO1	REAL000000123780	0	39	0.0	-51.33	318.83	5.68	-45.64
CC(C)CNC(=O)CCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123782	0	44	0.0	-55.19	346.47	1.34	-53.85
O=C([O-])C1(C(=O)NCC2CCCC3=CC=CN=C32)C[NH2+]CCO1	REAL000000123784	0	44	0.0	-50.79	333.10	5.34	-45.45
COC(=O)C12CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(C1)C2	REAL000000123788	0	42	0.0	-53.33	338.86	4.02	-49.31
O=C([O-])C1(C(=O)NCC(F)C2=CC=C(Br)C=C2)C[NH2+]CCO1	REAL000000123790	0	38	0.0	-54.22	332.43	5.11	-49.11
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(F)C1=CC=C(Br)C=C1	REAL000000123791	0	36	0.0	-63.65	325.32	4.57	-59.08
[NH3+][C@@H](CC(=O)NCC(F)C1=CC=C(Br)C=C1)C(=O)[O-]	REAL000000123792	0	33	0.0	-33.34	302.86	3.97	-29.36
COC(=O)C1=CC(F)=C(OC)C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000123794	0	42	0.0	-52.14	350.79	3.78	-48.35
COC(=O)C1=CC(F)=C(OC)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000123795	0	40	0.0	-63.25	345.33	3.29	-59.96
COC(=O)C1=CC(F)=C(OC)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000123796	0	37	0.0	-34.49	322.94	2.69	-31.80
O=C([O-])C1(C(=O)N2CCC(NC3=CC=CN=C3)CC2)C[NH2+]CCO1	REAL000000123798	0	46	0.0	-48.52	345.93	3.67	-44.84
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(NC2=CC=CN=C2)CC1	REAL000000123799	0	44	0.0	-62.07	340.36	3.14	-58.93
O=C([O-])C1(C(=O)NC2CCN(C3=NC4=CC=CC=C4N3)CC2)C[NH2+]CCO1	REAL000000123801	0	50	0.0	-57.02	386.64	5.23	-51.79
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCN(C2=NC3=CC=CC=C3N2)CC1	REAL000000123802	0	48	0.0	-66.84	379.40	4.70	-62.14
[NH3+][C@@H](CC(=O)NC1CCN(C2=NC3=CC=CC=C3N2)CC1)C(=O)[O-]	REAL000000123803	0	45	0.0	-38.53	357.01	4.11	-34.42
CCCC1C2=CC=CC=C2CCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123805	0	46	0.0	-60.62	336.08	6.92	-53.70
[NH3+][C@@H](CC(=O)N1CCC2=C(C1)C(=O)C(I)=CN2)C(=O)[O-]	REAL000000123807	0	34	0.0	-45.01	302.71	3.55	-41.47
O=C([O-])C1(C(=O)NCC2CC3(CC3(F)F)C2)C[NH2+]CCO1	REAL000000123808	0	39	0.0	-53.51	319.17	4.32	-49.19
O=C(CCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)NC1CCC1	REAL000000123810	0	45	0.0	-56.45	354.47	2.06	-54.39
O=C([O-])C1(C(=O)NCC2=CC=C(C3=CSC=C3)N=C2)C[NH2+]CCO1	REAL000000123812	0	41	0.0	-55.99	347.82	4.46	-51.54
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(C2=CSC=C2)N=C1	REAL000000123813	0	39	0.0	-64.80	340.65	3.91	-60.89
[NH3+][C@@H](CC(=O)NCC1=CC=C(C2=CSC=C2)N=C1)C(=O)[O-]	REAL000000123814	0	36	0.0	-35.80	318.26	3.32	-32.48
CCOC(=O)C12CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(C1)OC2(C)C	REAL000000123816	0	52	0.0	-57.05	400.28	3.91	-53.13
CCOC(=O)C12CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)OC2(C)C	REAL000000123817	0	50	0.0	-63.53	396.43	3.51	-60.02
CCOC(=O)C12CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)OC2(C)C	REAL000000123818	0	47	0.0	-35.55	374.19	2.89	-32.66
COC(=O)COCC1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000123820	0	48	0.0	-58.02	368.14	5.09	-52.92
COC(=O)COCC1CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000123821	0	46	0.0	-63.11	362.77	4.49	-58.62
COC(=O)COCC1CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000123822	0	43	0.0	-36.93	343.36	4.05	-32.88
O=C([O-])C1(C(=O)NCC2=CN=C3SC=CN23)C[NH2+]CCO1	REAL000000123824	0	35	0.0	-58.55	302.28	3.35	-55.20
O=C([O-])C1(C(=O)NCCNC2=CC=C(F)C=N2)C[NH2+]CCO1	REAL000000123826	0	39	0.0	-52.33	321.25	1.78	-50.55
CC1=C(C)N=C2C=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=CC2=N1	REAL000000123828	0	42	0.0	-51.91	333.73	3.05	-48.87
CC1=C(C)N=C2C=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=CC2=N1	REAL000000123829	0	40	0.0	-66.71	326.47	2.58	-64.13
C[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)C1(C(=O)[O-])CNCCO1)C2	REAL000000123831	1	47	0.0	-67.12	334.47	3.03	-64.10
C[N@@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)C1(C(=O)[O-])CNCCO1)C2	REAL000000123831	1	47	0.0	-71.02	329.36	3.46	-67.56
C[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)C1CCC3(CC3C(=O)[O-])C1)C2	REAL000000123832	0	51	0.0	-87.57	362.90	8.73	-78.84
C[N@@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)C1CCC3(CC3C(=O)[O-])C1)C2	REAL000000123832	1	51	0.0	-70.90	359.53	8.80	-62.10
[NH3+]C1CCS(=O)(=O)C2(CC(CNC(=O)C3(C(=O)[O-])CNCCO3)C2)C1	REAL000000123833	1	50	0.0	-101.04	388.36	-2.20	-103.24
CC(C)CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C1=CC=CC=C1Cl	REAL000000123836	0	48	0.0	-57.62	360.66	7.76	-49.86
CC(C)CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(C)C1=CC=CC=C1Cl	REAL000000123837	0	45	0.0	-30.19	341.02	7.33	-22.86
CCOC(=O)C(CC(F)(F)F)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123839	0	40	0.0	-51.06	323.95	3.42	-47.64
CCOC(=O)C(CC(F)(F)F)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123840	0	38	0.0	-60.86	318.90	2.91	-57.95
CCOC(=O)C(CC(F)(F)F)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123841	0	35	0.0	-33.66	297.90	2.36	-31.29
CCOC(=O)C(CC1CCOC1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123843	0	48	0.0	-47.48	368.71	3.34	-44.14
CCOC(=O)C(CC1CCOC1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123844	0	46	0.0	-63.59	363.40	2.71	-60.88
CCOC(=O)C(CC1CCOC1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123845	0	43	0.0	-33.39	334.45	2.01	-31.38
CC(F)(F)C1=CC=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000123847	0	41	0.0	-54.93	338.10	5.21	-49.72
CC(F)(F)C1=CC=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000123848	0	39	0.0	-63.10	330.92	4.65	-58.46
CC([NH3+])(CNC(=O)C1(C(=O)[O-])CNCCO1)CN1C=CC=N1	REAL000000123850	1	43	0.0	-68.89	335.20	-0.16	-69.05
CCOC(=O)C12CC(C)(C1)OC21CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000123851	0	56	0.0	-56.39	409.97	6.11	-50.28
CCOC(=O)C12CC(C)(C1)OC21CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000123852	0	54	0.0	-63.33	404.25	5.55	-57.79
CCOC(=O)C12CC(C)(C1)OC21CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000123853	0	51	0.0	-31.86	385.04	5.10	-26.76
COC(=O)C1(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)CCOCC1	REAL000000123854	0	55	0.0	-50.66	381.97	5.12	-45.53
COC(=O)C1(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)CCOCC1	REAL000000123855	0	53	0.0	-58.09	375.74	4.60	-53.49
COC(=O)C1(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)CCOCC1	REAL000000123856	0	50	0.0	-32.14	356.17	4.19	-27.95
CCCOC1=C2N=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)SC2=CC=C1	REAL000000123858	0	44	0.0	-54.39	363.42	5.08	-49.30
CCCOC1=C2N=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])SC2=CC=C1	REAL000000123859	0	42	0.0	-68.18	356.24	4.61	-63.57
CCCOC1=C2N=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])SC2=CC=C1	REAL000000123860	0	39	0.0	-37.85	334.01	3.99	-33.86
C[C@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(F)C=C1OC(F)F	REAL000000123862	0	42	0.0	-54.18	345.86	4.28	-49.90
C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(F)C=C1OC(F)F	REAL000000123863	0	40	0.0	-66.62	338.67	3.74	-62.88
C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(F)C=C1OC(F)F	REAL000000123864	0	37	0.0	-37.08	316.28	3.15	-33.94
O=C([O-])C1(C(=O)NC2=CC(Cl)=C3OCOC3=C2)C[NH2+]CCO1	REAL000000123866	0	35	0.0	-50.27	301.71	2.67	-47.59
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(Cl)=C2OCOC2=C1	REAL000000123867	0	33	0.0	-65.79	294.45	2.21	-63.58
CC1(C)OC2=CC(Br)=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2O1	REAL000000123871	0	42	0.0	-60.87	364.08	4.01	-56.86
CC1(C)OC2=CC(Br)=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2O1	REAL000000123872	0	39	0.0	-33.21	341.72	3.40	-29.81
CC(CC1=CC=C(C(C)(C)C)C=C1)CN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123873	0	59	0.0	-52.17	424.90	9.95	-42.22
CC(CC1=CC=C(C(C)(C)C)C=C1)CN(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123874	0	57	0.0	-59.60	422.04	9.30	-50.29
CC(CC1=CC=C(C(C)(C)C)C=C1)CN(C)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123875	0	54	0.0	-30.76	402.82	8.88	-21.88
COC(=O)C1CC(C)CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000123877	0	44	0.0	-48.08	333.77	4.85	-43.23
O=C([O-])C1(C(=O)N2CCC3(C2)CCC(F)(F)CC3)C[NH2+]CCO1	REAL000000123879	0	45	0.0	-52.28	328.16	5.78	-46.50
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(C1)CCC(F)(F)CC2	REAL000000123880	0	43	0.0	-60.52	324.61	5.17	-55.35
COC(=O)C1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1Br	REAL000000123882	0	38	0.0	-50.86	330.15	4.63	-46.23
COC(=O)C1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1Br	REAL000000123883	0	36	0.0	-66.22	322.60	4.17	-62.05
COC(=O)C1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1Br	REAL000000123884	0	33	0.0	-39.34	300.64	3.55	-35.79
O=C([O-])C1(C(=O)N2CCC(NC3=NC=CC=C3Cl)CC2)C[NH2+]CCO1	REAL000000123886	0	46	0.0	-50.59	363.55	5.55	-45.04
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(NC2=NC=CC=C2Cl)CC1	REAL000000123887	0	44	0.0	-61.36	357.78	5.03	-56.33
[NH3+][C@@H](CC(=O)N1CCC(NC2=NC=CC=C2Cl)CC1)C(=O)[O-]	REAL000000123888	0	41	0.0	-32.31	338.46	4.61	-27.70
CC1(C)C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCS1(=O)=O	REAL000000123891	0	44	0.0	-59.95	340.68	0.56	-59.39
CC1(C)C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCS1(=O)=O	REAL000000123892	0	42	0.0	-70.01	333.52	0.01	-70.00
O=C([O-])C1(C(=O)N2CCN3N=CC(Cl)=C3C2)C[NH2+]CCO1	REAL000000123894	0	36	0.0	-53.05	294.32	3.34	-49.71
O=C([O-])C1(C(=O)N2CCC3CCCCCC3C2)C[NH2+]CCO1	REAL000000123896	0	48	0.0	-50.72	334.30	6.57	-44.15
O=C([O-])C1(C(=O)NCCN2C=C(C3CCOC3)C=N2)C[NH2+]CCO1	REAL000000123898	0	46	0.0	-57.22	364.39	2.36	-54.85
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCN1C=C(C2CCOC2)C=N1	REAL000000123899	0	44	0.0	-68.13	357.20	1.81	-66.32
COC1=CC=CC([C@@H]2[C@@H](NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCN2C2CC2)=C1	REAL000000123902	1	55	0.0	-55.63	423.38	4.98	-50.65
COC1=CC=CC([C@@H]2[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN2C2CC2)=C1	REAL000000123903	1	53	0.0	-63.41	416.18	4.46	-58.95
COC1=CC=CC([C@@H]2[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])CCN2C2CC2)=C1	REAL000000123904	1	50	0.0	-33.69	391.23	3.70	-29.99
COC1=CC=CC([C@@H]2[C@@H](NC(=O)C3CCC4(CC4C(=O)[O-])C3)CC[N@@H+]2C2CC2)=C1	REAL000000123905	0	59	0.0	-78.64	445.27	10.56	-68.07
COC1=CC=CC([C@@H]2[C@@H](NC(=O)C3CCC4(CC4C(=O)[O-])C3)CC[N@H+]2C2CC2)=C1	REAL000000123905	1	59	0.0	-78.11	450.57	11.22	-66.90
COC(=O)[C@@H]1C[C@H]1C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000123906	0	48	0.0	-57.19	364.32	6.49	-50.70
COC(=O)[C@@H]1C[C@H]1C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000123907	0	46	0.0	-66.43	358.68	5.89	-60.54
COC(=O)C1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CN=C1C	REAL000000123910	0	40	0.0	-51.85	325.27	2.88	-48.97
COC1=CC=C2C(=C1)N(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2C	REAL000000123912	0	43	0.0	-52.99	327.18	5.47	-47.53
CCOC1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(OCC)=C1	REAL000000123914	0	44	0.0	-60.35	353.65	3.61	-56.73
CCC(NC(=O)CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=CC=C1	REAL000000123916	0	48	0.0	-54.14	375.20	3.65	-50.48
CCC(NC(=O)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1	REAL000000123917	0	46	0.0	-63.01	368.01	3.11	-59.90
CCC(NC(=O)CNC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1	REAL000000123918	0	43	0.0	-35.12	345.62	2.51	-32.61
N#CC1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC1(F)F	REAL000000123920	0	36	0.0	-49.15	288.70	4.02	-45.13
O=C([O-])C1(C(=O)N2CC[C@H]3CCNC(=O)[C@H]3C2)C[NH2+]CCO1	REAL000000123922	0	43	0.0	-60.63	299.78	2.91	-57.72
COC1=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1Cl	REAL000000123924	0	39	0.0	-52.91	330.42	3.53	-49.38
COC1=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1Cl	REAL000000123925	0	37	0.0	-62.91	323.25	2.98	-59.93
O=C([O-])C1(C(=O)N2CCC(CO)(C3CCOCC3)C2)C[NH2+]CCO1	REAL000000123936	0	50	0.0	-53.52	352.58	2.14	-51.39
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(CO)(C2CCOCC2)C1	REAL000000123937	0	48	0.0	-60.06	349.16	0.81	-59.25
[NH3+][C@@H](CC(=O)N1CCC(CO)(C2CCOCC2)C1)C(=O)[O-]	REAL000000123938	0	45	0.0	-32.17	328.11	0.78	-31.40
O=C([O-])C1(C(=O)NC2CCCN(C3=CC=C(F)C(F)=C3)C2=O)C[NH2+]CCO1	REAL000000123941	0	46	0.0	-61.80	374.46	5.08	-56.72
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCN(C2=CC=C(F)C(F)=C2)C1=O	REAL000000123942	0	44	0.0	-66.87	367.26	4.54	-62.33
[NH3+][C@@H](CC(=O)NC1CCCN(C2=CC=C(F)C(F)=C2)C1=O)C(=O)[O-]	REAL000000123943	0	41	0.0	-37.94	344.52	3.94	-34.00
O=C([O-])C1(C(=O)NCC2(C3=CC=CC=C3)NC(=O)NC2=O)C[NH2+]CCO1	REAL000000123945	0	44	0.0	-57.09	356.99	0.07	-57.02
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CC=C2)NC(=O)NC1=O	REAL000000123946	0	42	0.0	-64.81	349.55	-0.56	-65.38
[NH3+][C@@H](CC(=O)NCC1(C2=CC=CC=C2)NC(=O)NC1=O)C(=O)[O-]	REAL000000123947	0	39	0.0	-36.86	327.11	-1.14	-37.99
O=C([O-])C1(C(=O)NCC2=CNN=C2C2=CC=CC(F)=C2)C[NH2+]CCO1	REAL000000123949	0	42	0.0	-61.32	344.92	4.49	-56.83
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CNN=C1C1=CC=CC(F)=C1	REAL000000123950	0	40	0.0	-66.91	337.45	3.94	-62.97
[NH3+][C@@H](CC(=O)NCC1=CNN=C1C1=CC=CC(F)=C1)C(=O)[O-]	REAL000000123951	0	37	0.0	-38.11	315.51	3.33	-34.78
C=CCCC(C)N(CCC1=CC=CC=N1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123953	0	51	0.0	-58.71	395.86	7.87	-50.84
C=CCCC(C)N(CCC1=CC=CC=N1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123954	0	48	0.0	-31.32	370.81	7.22	-24.11
NC(=O)C1=CN([C@@H]2COC[C@H]2CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)N=N1	REAL000000123956	0	46	0.0	-60.88	374.14	-3.15	-64.03
NC(=O)C1=CN([C@@H]2COC[C@H]2CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])N=N1	REAL000000123957	0	44	0.0	-70.51	366.97	-3.71	-74.22
NC(=O)C1=CN([C@@H]2COC[C@H]2CNC(=O)C[C@H]([NH3+])C(=O)[O-])N=N1	REAL000000123958	0	41	0.0	-41.60	344.97	-4.33	-45.93
NC1=CC=C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2=C1	REAL000000123961	0	41	0.0	-51.27	311.43	3.77	-47.50
COC(=O)C1=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C(C)S1	REAL000000123962	0	41	0.0	-50.32	350.40	4.17	-46.15
COC(=O)C1=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C(C)S1	REAL000000123963	0	39	0.0	-61.64	343.22	3.62	-58.01
COC(=O)C1=CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C(C)S1	REAL000000123964	0	36	0.0	-34.84	320.43	3.02	-31.82
CC(C)N1C=C([C@@H]2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C[C@H]2CO)C=N1	REAL000000123966	0	52	0.0	-62.86	396.58	2.89	-59.97
CC(C)N1C=C([C@@H]2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C[C@H]2CO)C=N1	REAL000000123967	0	50	0.0	-61.30	392.87	2.33	-58.98
CC(C)N1C=C([C@@H]2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C[C@H]2CO)C=N1	REAL000000123968	0	47	0.0	-35.69	372.30	1.84	-33.85
COC(=O)N1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@@H]1C	REAL000000123970	0	43	0.0	-47.17	320.47	2.78	-44.39
COC(=O)C(CC1=CC=CS1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123972	0	41	0.0	-47.54	347.85	4.57	-42.96
COC(=O)C(CC1=CC=CS1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123973	0	39	0.0	-65.48	343.25	4.16	-61.32
COC(=O)C(CC1=CC=CS1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123974	0	36	0.0	-32.76	321.36	3.50	-29.25
COCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C(=O)OC)C1=CC=CC=C1	REAL000000123976	0	46	0.0	-64.35	372.58	3.75	-60.60
COCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])(C(=O)OC)C1=CC=CC=C1	REAL000000123977	0	43	0.0	-34.05	349.51	3.14	-30.91
CCN(CC(=O)OCC1=CC=CC=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000123979	0	47	0.0	-43.77	366.59	7.62	-36.15
CCN(CC(=O)OCC1=CC=CC=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000123980	0	45	0.0	-65.36	368.25	7.34	-58.02
CCN(CC(=O)OCC1=CC=CC=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000123981	0	42	0.0	-32.19	349.28	6.93	-25.26
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCN(C2=CC=C(Cl)C(Cl)=C2)C1	REAL000000123983	0	45	0.0	-61.33	380.32	4.73	-56.60
[NH3+][C@@H](CC(=O)NC1CCCN(C2=CC=C(Cl)C(Cl)=C2)C1)C(=O)[O-]	REAL000000123984	0	42	0.0	-33.82	358.08	4.11	-29.71
[NH3+][C@@H](CC(=O)N1CCCN(C(=O)C2=CC=CC=C2C(F)(F)F)CC1)C(=O)[O-]	REAL000000123985	0	47	0.0	-39.88	365.43	6.51	-33.37
O=C([O-])C1(C(=O)N2CCC3OC(=O)OC3C2)C[NH2+]CCO1	REAL000000123990	0	37	0.0	-52.37	284.64	2.99	-49.38
COC(=O)C12CC3(C)CC(C)(CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C3)C1)C2	REAL000000123993	0	56	0.0	-64.24	407.58	5.95	-58.29
COC(=O)C12CC3(C)CC(C)(CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])(C3)C1)C2	REAL000000123994	0	53	0.0	-33.92	385.19	5.36	-28.56
COC(=O)CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC(F)=C1	REAL000000123995	0	42	0.0	-60.99	357.77	5.34	-55.65
COC(=O)CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC(F)=C1	REAL000000123996	0	39	0.0	-37.18	328.53	3.98	-33.20
CC1CCC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC2=CC=CC=C21	REAL000000123998	0	48	0.0	-51.80	350.42	6.25	-45.55
CC1CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=CC=CC=C21	REAL000000123999	0	46	0.0	-60.74	349.38	5.91	-54.83
C[NH+](C)CC1COCCN1C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000124001	0	48	0.0	-66.07	342.23	7.29	-58.78
CC(C)(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=COC(C2=CC=CC=C2)=N1	REAL000000124003	0	50	0.0	-55.41	396.56	4.37	-51.04
CC(C)(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=COC(C2=CC=CC=C2)=N1	REAL000000124004	0	48	0.0	-65.41	389.39	3.83	-61.58
CC(C)(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C1=COC(C2=CC=CC=C2)=N1	REAL000000124005	0	45	0.0	-37.03	367.16	3.21	-33.82
COC(=O)C1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC(F)(F)C1	REAL000000124007	0	41	0.0	-52.98	324.28	4.43	-48.55
COC(=O)C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC(F)(F)C1	REAL000000124008	0	39	0.0	-61.03	318.99	3.85	-57.18
COC(=O)C1(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)CC(F)(F)C1	REAL000000124010	0	51	0.0	-48.79	376.71	6.47	-42.32
COC(=O)C1(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)CC(F)(F)C1	REAL000000124011	0	49	0.0	-61.98	371.47	6.04	-55.94
COC(=O)C1(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)CC(F)(F)C1	REAL000000124012	0	46	0.0	-32.69	353.24	5.54	-27.16
O=C([O-])C1(C(=O)N2C[C@@H](F)[C@@H](C3=CC=CC=C3)C2)C[NH2+]CCO1	REAL000000124014	0	42	0.0	-58.91	321.47	6.36	-52.55
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2CCCO2)CCOCC1	REAL000000124016	0	45	0.0	-59.24	331.66	3.37	-55.87
CN1N=CC=C1[C@H]1[C@H](CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCCN1C	REAL000000124018	1	53	0.0	-56.95	393.62	2.45	-54.50
CN1N=CC=C1[C@H]1[C@H](CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCCN1C	REAL000000124019	1	51	0.0	-64.92	387.99	2.40	-62.52
CN1N=CC=C1[C@H]1[C@H](CNC(=O)C[C@H]([NH3+])C(=O)[O-])CCCN1C	REAL000000124020	1	48	0.0	-35.69	365.39	1.82	-33.86
CN1N=CC=C1[C@H]1[C@H](CNC(=O)C2CCC3(CC3C(=O)[O-])C2)CCC[N@@H+]1C	REAL000000124021	0	57	0.0	-89.60	421.00	9.00	-80.61
CN1N=CC=C1[C@H]1[C@H](CNC(=O)C2CCC3(CC3C(=O)[O-])C2)CCC[N@H+]1C	REAL000000124021	1	57	0.0	-81.02	416.79	8.48	-72.54
COC(=O)C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CCCCC1	REAL000000124022	0	48	0.0	-64.20	363.90	5.31	-58.89
COC(=O)C[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1CCCCC1	REAL000000124023	0	45	0.0	-35.11	341.50	4.71	-30.41
CN(CCC(=O)OCC1=CC=CC=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124025	0	47	0.0	-50.49	372.70	7.45	-43.04
CN(CCC(=O)OCC1=CC=CC=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124026	0	45	0.0	-61.50	369.55	6.80	-54.70
CN(CCC(=O)OCC1=CC=CC=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124027	0	42	0.0	-35.82	350.75	6.39	-29.43
O=C([O-])C1(C(=O)NCCC2=NC=CC(C(F)(F)F)=N2)C[NH2+]CCO1	REAL000000124029	0	39	0.0	-55.63	336.32	2.65	-52.97
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=NC=CC(C(F)(F)F)=N1	REAL000000124030	0	37	0.0	-65.78	329.15	2.10	-63.68
[NH3+][C@@H](CC(=O)NCCC1=NC=CC(C(F)(F)F)=N1)C(=O)[O-]	REAL000000124031	0	34	0.0	-37.11	306.92	1.49	-35.62
O=C([O-])C1(C(=O)NC2=CN(CCN3CCOC3=O)N=C2)C[NH2+]CCO1	REAL000000124033	0	44	0.0	-61.87	358.88	2.24	-59.63
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(CCN2CCOC2=O)N=C1	REAL000000124034	0	42	0.0	-75.99	351.70	1.77	-74.22
[NH3+][C@@H](CC(=O)NC1=CN(CCN2CCOC2=O)N=C1)C(=O)[O-]	REAL000000124035	0	39	0.0	-47.84	329.47	1.15	-46.69
COC(=O)C1=CN(CC2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCO2)N=N1	REAL000000124037	0	48	0.0	-61.48	384.15	2.27	-59.21
COC(=O)C1=CN(CC2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCO2)N=N1	REAL000000124038	0	46	0.0	-72.20	377.23	1.79	-70.41
COC(=O)C1=CN(CC2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCO2)N=N1	REAL000000124039	0	43	0.0	-41.00	359.59	1.22	-39.78
COC(=O)C1=NN(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)C=C1	REAL000000124041	0	48	0.0	-56.01	373.66	5.08	-50.93
COC(=O)C1=NN(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)C=C1	REAL000000124042	0	46	0.0	-69.69	368.08	4.49	-65.20
COC(=O)C1=NN(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)C=C1	REAL000000124043	0	43	0.0	-40.49	348.81	4.07	-36.42
CN(C[C@@H]1CCCN(C)[C@H]1C1=CC=NN1C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124045	1	56	0.0	-49.61	400.77	4.78	-44.84
CN(C[C@@H]1CCCN(C)[C@H]1C1=CC=NN1C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124046	1	54	0.0	-62.22	396.80	3.62	-58.61
CN(C[C@@H]1CCCN(C)[C@H]1C1=CC=NN1C)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124047	1	51	0.0	-33.98	377.55	3.17	-30.81
CN(C[C@@H]1CCC[N@H+](C)[C@H]1C1=CC=NN1C)C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000124048	0	60	0.0	-79.98	431.66	10.74	-69.24
CN(C[C@@H]1CCC[N@@H+](C)[C@H]1C1=CC=NN1C)C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000124048	1	60	0.0	-80.88	430.40	10.32	-70.57
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOCC1C1=CC=CC(Cl)=C1	REAL000000124051	0	41	0.0	-60.94	331.89	4.56	-56.38
[NH3+][C@@H](CC(=O)N1CCOCC1C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL000000124052	0	38	0.0	-33.08	311.73	4.12	-28.96
O=C([O-])C1(C(=O)N2CCC(C3=CC=CC=C3C(F)(F)F)C2)C[NH2+]CCO1	REAL000000124056	0	45	0.0	-49.77	352.17	7.23	-42.54
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C2=CC=CC=C2C(F)(F)F)C1	REAL000000124057	0	43	0.0	-58.92	347.35	6.61	-52.31
[NH3+][C@@H](CC(=O)N1CCC(C2=CC=CC=C2C(F)(F)F)C1)C(=O)[O-]	REAL000000124058	0	40	0.0	-34.11	328.85	6.19	-27.92
CCOC1=CC=CC=C1OC1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000124060	0	50	0.0	-57.21	381.24	6.25	-50.96
CCOC1=CC=CC=C1OC1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000124061	0	48	0.0	-61.95	376.38	5.63	-56.32
CCOC1=CC=CC=C1OC1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000124062	0	45	0.0	-36.60	357.07	5.16	-31.44
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=C(F)C=CC=C1Cl	REAL000000124064	0	40	0.0	-57.47	330.84	6.92	-50.56
[NH3+][C@@H](CC(=O)N1CCCC1C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL000000124065	0	37	0.0	-31.90	311.93	6.47	-25.43
O=C([O-])C1(C(=O)NCCN2C=C(C3=COC=C3)C=N2)C[NH2+]CCO1	REAL000000124069	0	42	0.0	-58.82	350.12	3.36	-55.45
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCN1C=C(C2=COC=C2)C=N1	REAL000000124070	0	40	0.0	-69.94	342.95	2.82	-67.12
O=C([O-])C1(C(=O)N2CCOC(C(F)(F)F)(C(F)(F)F)C2)C[NH2+]CCO1	REAL000000124072	0	39	0.0	-50.65	308.34	3.79	-46.86
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOC(C(F)(F)F)(C(F)(F)F)C1	REAL000000124073	0	37	0.0	-64.09	306.48	3.20	-60.89
[NH3+][C@@H](CC(=O)N1CCOC(C(F)(F)F)(C(F)(F)F)C1)C(=O)[O-]	REAL000000124074	0	34	0.0	-32.57	288.14	2.79	-29.78
O=C([O-])C1(C(=O)N2C[C@H]3CCS(=O)(=O)[C@@]3(C(F)(F)F)C2)C[NH2+]CCO1	REAL000000124078	0	42	0.0	-53.18	337.92	1.88	-51.30
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@H]2CCS(=O)(=O)[C@@]2(C(F)(F)F)C1	REAL000000124079	0	40	0.0	-69.04	330.43	1.17	-67.87
[NH3+][C@@H](CC(=O)N1C[C@H]2CCS(=O)(=O)[C@@]2(C(F)(F)F)C1)C(=O)[O-]	REAL000000124080	0	37	0.0	-42.54	314.00	0.80	-41.74
O=C([O-])C1(C(=O)NC2CCS(=O)(=O)C3(CCOCC3)C2)C[NH2+]CCO1	REAL000000124082	0	49	0.0	-57.68	365.99	-0.27	-57.96
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCS(=O)(=O)C2(CCOCC2)C1	REAL000000124083	0	47	0.0	-72.56	358.88	-0.79	-73.35
[NH3+][C@@H](CC(=O)NC1CCS(=O)(=O)C2(CCOCC2)C1)C(=O)[O-]	REAL000000124084	0	44	0.0	-42.31	336.02	-1.40	-43.70
O=C([O-])C1(C(=O)NCC2=CC=C(C3=NNC=N3)C=C2)C[NH2+]CCO1	REAL000000124086	0	41	0.0	-58.00	340.07	4.52	-53.48
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(C2=NNC=N2)C=C1	REAL000000124087	0	39	0.0	-67.37	332.86	3.98	-63.39
O=C([O-])C1(C(=O)NCC2=NOC(COC3=CC=C(Cl)C=C3)=N2)C[NH2+]CCO1	REAL000000124089	0	44	0.0	-55.06	383.06	2.27	-52.79
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(COC2=CC=C(Cl)C=C2)=N1	REAL000000124090	0	42	0.0	-64.72	375.89	1.72	-62.99
[NH3+][C@@H](CC(=O)NCC1=NOC(COC2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL000000124091	0	39	0.0	-36.56	353.65	1.11	-35.46
O=C([O-])C1(C(=O)N2CCN(C3=CC=NC=N3)CC2)C[NH2+]CCO1	REAL000000124092	0	42	0.0	-51.19	319.02	3.89	-47.30
CC1=NC2=C(CC[C@H]3[C@@H]2CCCN3C(=O)C2(C(=O)[O-])C[NH2+]CCO2)N1	REAL000000124094	0	49	0.0	-57.35	355.73	5.41	-51.94
CC1=NC2=C(N1)[C@H]1CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)[C@H]1CC2	REAL000000124094	1	49	0.0	-51.34	355.95	5.46	-45.88
CC1=NC2=C(CC[C@H]3[C@@H]2CCCN3C(=O)[C@@H]([NH3+])CCC(=O)[O-])N1	REAL000000124095	0	47	0.0	-67.63	350.33	4.87	-62.76
CC1=NC2=C(N1)[C@H]1CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H]1CC2	REAL000000124095	1	47	0.0	-63.55	350.43	4.88	-58.68
CC1=NC2=C(CC[C@H]3[C@@H]2CCCN3C(=O)C[C@H]([NH3+])C(=O)[O-])N1	REAL000000124096	0	44	0.0	-37.87	331.15	4.40	-33.47
CC1=NC2=C(N1)[C@H]1CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])[C@H]1CC2	REAL000000124096	1	44	0.0	-35.21	330.68	4.42	-30.79
O=C([O-])C1(C(=O)N2CC34CCCC3(C[NH2+]C4)C2)CNCCO1	REAL000000124098	1	45	0.0	-52.48	322.86	2.15	-50.34
CN1N=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(Br)=C1Cl	REAL000000124099	0	35	0.0	-51.01	324.40	2.32	-48.69
CN1N=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(Br)=C1Cl	REAL000000124100	0	33	0.0	-60.90	317.23	1.77	-59.12
CN1N=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C(Br)=C1Cl	REAL000000124101	0	30	0.0	-33.14	295.01	1.15	-31.99
NC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124104	0	41	0.0	-64.44	343.39	-1.69	-66.13
CC(CC1=CN(C)C2=CC=CC=C12)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124106	0	48	0.0	-55.02	381.03	7.10	-47.91
CC(CC1=CN(C)C2=CC=CC=C12)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124107	0	46	0.0	-62.68	373.83	6.57	-56.11
CC(CC1=CN(C)C2=CC=CC=C12)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124108	0	43	0.0	-32.25	346.61	6.11	-26.14
O=C([O-])C1(C(=O)NCCC2CCOC3=CC=CC=C32)C[NH2+]CCO1	REAL000000124111	0	46	0.0	-53.43	353.31	4.75	-48.67
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1CCOC2=CC=CC=C21	REAL000000124112	0	44	0.0	-63.70	346.11	4.21	-59.49
NC1=CC=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=C1	REAL000000124114	0	41	0.0	-51.27	311.40	3.78	-47.49
CN1N=C(C(F)(F)F)C(Cl)=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124115	0	38	0.0	-48.82	341.13	2.64	-46.17
CN1N=C(C(F)(F)F)C(Cl)=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124116	0	36	0.0	-62.77	333.96	2.09	-60.69
CN1N=C(C(F)(F)F)C(Cl)=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124117	0	33	0.0	-35.79	311.57	1.50	-34.30
CC1(C)C[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C2=CC(F)=CC=C2O1	REAL000000124119	0	46	0.0	-45.48	348.07	4.69	-40.80
CC1(C)C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC(F)=CC=C2O1	REAL000000124120	0	44	0.0	-65.71	345.66	4.19	-61.52
CC1(C)C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC(F)=CC=C2O1	REAL000000124121	0	41	0.0	-35.38	323.24	3.59	-31.79
CN1C2=CC=CC=C2C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CS1(=O)=O	REAL000000124123	0	42	0.0	-70.91	340.71	0.79	-70.12
CN1C2=CC=CC=C2C(NC(=O)C[C@H]([NH3+])C(=O)[O-])CS1(=O)=O	REAL000000124124	0	39	0.0	-41.42	317.83	0.17	-41.25
C[N@@H+]1CCC2=C(C=C(CNC(=O)C3(C(=O)[O-])CNCCO3)C(=O)N2)C1	REAL000000124126	1	47	0.0	-85.60	366.95	1.48	-84.12
C[N@H+]1CCC2=C(C=C(CNC(=O)C3(C(=O)[O-])CNCCO3)C(=O)N2)C1	REAL000000124126	1	47	0.0	-100.77	366.94	1.47	-99.29
CN1CCC2=C(C=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N2)C1	REAL000000124127	1	45	0.0	-61.20	354.78	-0.63	-61.83
CN1CCC2=C(C=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)N2)C1	REAL000000124128	1	42	0.0	-35.93	338.07	-0.76	-36.69
C[N@@H+]1CCC2=C(C=C(CNC(=O)C3CCC4(CC4C(=O)[O-])C3)C(=O)N2)C1	REAL000000124129	0	51	0.0	-96.22	398.46	7.24	-88.99
C[N@H+]1CCC2=C(C=C(CNC(=O)C3CCC4(CC4C(=O)[O-])C3)C(=O)N2)C1	REAL000000124129	1	51	0.0	-108.57	398.79	7.24	-101.33
O=C([O-])C1(C(=O)N2CCC3(CCC(=O)N3)CC2)C[NH2+]CCO1	REAL000000124130	0	43	0.0	-49.58	316.75	2.33	-47.25
O=C([O-])C1(C(=O)NCC2=CC=C3NCCOC3=C2)C[NH2+]CCO1	REAL000000124132	0	42	0.0	-51.92	333.73	1.72	-50.20
CC1(C)OC2=CC=C(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2O1	REAL000000124134	0	44	0.0	-52.05	353.12	3.95	-48.10
CC1(C)OC2=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2O1	REAL000000124135	0	42	0.0	-62.82	345.95	3.40	-59.42
O=C([O-])C1(C(=O)NC(CF)C2=CC=CC(Br)=C2)C[NH2+]CCO1	REAL000000124138	0	38	0.0	-49.92	327.34	5.24	-44.68
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CF)C1=CC=CC(Br)=C1	REAL000000124139	0	36	0.0	-62.24	320.14	4.69	-57.54
[NH3+][C@@H](CC(=O)NC(CF)C1=CC=CC(Br)=C1)C(=O)[O-]	REAL000000124140	0	33	0.0	-34.36	297.89	4.08	-30.28
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN2C(=NC(C(F)(F)F)=C2Br)C1	REAL000000124142	0	37	0.0	-63.97	331.29	4.45	-59.53
[NH3+][C@@H](CC(=O)N1CCN2C(=NC(C(F)(F)F)=C2Br)C1)C(=O)[O-]	REAL000000124143	0	34	0.0	-37.24	311.67	4.00	-33.24
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(CF)C1=CC=C(Br)C=C1	REAL000000124144	0	39	0.0	-60.84	328.48	6.06	-54.78
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(CF)C1=CC=C(Br)C=C1	REAL000000124145	0	36	0.0	-32.75	309.63	5.64	-27.11
CN(C)C1=NC=CC2=C1CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000124147	0	46	0.0	-51.00	347.35	4.76	-46.24
CN(C)C1=NC=CC2=C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL000000124148	0	44	0.0	-60.75	342.46	4.25	-56.50
CC(C)C[C@H](CS(C)(=O)=O)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124150	0	46	0.0	-53.47	356.13	1.59	-51.88
CC(C)C[C@H](CS(C)(=O)=O)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124151	0	44	0.0	-62.95	347.52	0.95	-62.00
O=C([O-])C1(C(=O)NC2CC3CCCCCC3C2)C[NH2+]CCO1	REAL000000124153	0	48	0.0	-48.96	345.85	5.74	-43.22
C[C@@H]1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@H](C2=CC=C(F)C=C2)O1	REAL000000124155	0	46	0.0	-48.57	356.72	5.96	-42.62
C[C@@H]1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C[C@H](C2=CC=C(F)C=C2)O1	REAL000000124156	0	44	0.0	-62.45	351.56	5.34	-57.11
C[C@@H]1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C[C@H](C2=CC=C(F)C=C2)O1	REAL000000124157	0	41	0.0	-33.23	331.98	4.93	-28.31
O=C([O-])C1(C(=O)N[C@@H]2CC3(CCCC3)OC3=CC=C(F)C=C32)C[NH2+]CCO1	REAL000000124160	0	50	0.0	-55.88	376.68	6.75	-49.13
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(F)C=C21	REAL000000124161	0	48	0.0	-60.59	377.60	5.75	-54.83
[NH3+][C@@H](CC(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL000000124162	0	45	0.0	-32.33	348.49	4.88	-27.45
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CC1=CC=CC=C1)CC1CCCCC1	REAL000000124164	0	55	0.0	-58.45	416.17	8.74	-49.70
[NH3+][C@@H](CC(=O)NC(CC1=CC=CC=C1)CC1CCCCC1)C(=O)[O-]	REAL000000124165	0	52	0.0	-31.08	393.76	8.15	-22.93
CN1N=C(C(C)(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC=C21	REAL000000124167	0	45	0.0	-61.76	354.24	4.19	-57.57
CN1N=C(C(C)(C)NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC=C21	REAL000000124168	0	42	0.0	-34.67	332.01	3.58	-31.09
O=C([O-])C1(C(=O)NC2=CC(Cl)=C3OCCCOC3=C2)C[NH2+]CCO1	REAL000000124170	0	41	0.0	-52.29	337.78	3.98	-48.31
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(Cl)=C2OCCCOC2=C1	REAL000000124171	0	39	0.0	-66.50	330.54	3.52	-62.98
[NH3+][C@@H](CC(=O)NC1=CC(Cl)=C2OCCCOC2=C1)C(=O)[O-]	REAL000000124172	0	36	0.0	-36.53	308.28	2.90	-33.63
COC1=CC=C(C(CF)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000124174	0	42	0.0	-50.76	335.54	3.93	-46.83
O=C([O-])C1(C(=O)NCCN2C=CC(C3CC3)=N2)C[NH2+]CCO1	REAL000000124176	0	42	0.0	-57.05	339.13	3.73	-53.32
O=C([O-])C1(C(=O)N[C@H]2CC3(CCC3)OC3=CC=C(F)C=C32)C[NH2+]CCO1	REAL000000124178	0	47	0.0	-45.37	355.28	5.35	-40.02
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H]1CC2(CCC2)OC2=CC=C(F)C=C21	REAL000000124179	0	45	0.0	-66.14	356.27	4.99	-61.15
[NH3+][C@@H](CC(=O)N[C@H]1CC2(CCC2)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL000000124180	0	42	0.0	-35.43	330.89	4.28	-31.15
O=C([O-])C1(C(=O)NC2=NNC(C3=CC=CC=C3C(F)(F)F)=C2)C[NH2+]CCO1	REAL000000124182	0	42	0.0	-55.12	348.87	5.43	-49.69
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NNC(C2=CC=CC=C2C(F)(F)F)=C1	REAL000000124183	0	40	0.0	-67.13	341.70	4.97	-62.15
[NH3+][C@@H](CC(=O)NC1=NNC(C2=CC=CC=C2C(F)(F)F)=C1)C(=O)[O-]	REAL000000124184	0	37	0.0	-36.75	319.31	4.37	-32.38
O=C([O-])C1(C(=O)NCC2=CNN=C2C2=CC=CC=C2)C[NH2+]CCO1	REAL000000124186	0	42	0.0	-57.24	338.47	4.43	-52.81
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CNN=C1C1=CC=CC=C1	REAL000000124187	0	40	0.0	-64.78	331.14	3.87	-60.92
O=C([O-])C1(C(=O)NC2=CC=C(OCC3CC3)C=C2F)C[NH2+]CCO1	REAL000000124189	0	43	0.0	-47.82	347.84	5.44	-42.37
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(OCC2CC2)C=C1F	REAL000000124190	0	41	0.0	-61.26	339.75	4.96	-56.30
O=C([O-])C1(C(=O)NC2=NC(N3CCOCC3)=NN2)C[NH2+]CCO1	REAL000000124192	0	41	0.0	-50.79	323.18	3.20	-47.59
CN(CC1=CN=C2C=CC(Cl)=CN12)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124194	0	41	0.0	-46.88	332.43	6.60	-40.28
CN(CC1=CN=C2C=CC(Cl)=CN12)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124195	0	39	0.0	-65.96	331.69	5.86	-60.10
CN(CC1=CN=C2C=CC(Cl)=CN12)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124196	0	36	0.0	-33.30	310.73	5.55	-27.75
CC(C)C[C@@H](CS(C)(=O)=O)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124198	0	46	0.0	-56.76	348.69	3.13	-53.63
CC(C)C[C@@H](CS(C)(=O)=O)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124199	0	44	0.0	-64.19	346.10	2.38	-61.80
O=C([O-])C1(C(=O)NC(CF)C2=CC=C(Cl)C=C2)C[NH2+]CCO1	REAL000000124201	0	38	0.0	-49.44	322.77	5.13	-44.31
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CF)C1=CC=C(Cl)C=C1	REAL000000124202	0	36	0.0	-61.97	315.58	4.60	-57.37
O=C([O-])C1(C(=O)NCC2=NC3=C(CCCCC3)S2)C[NH2+]CCO1	REAL000000124204	0	44	0.0	-54.73	350.77	3.99	-50.74
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NC2=C(CCCCC2)S1	REAL000000124205	0	42	0.0	-62.42	343.60	3.43	-58.98
O=C([O-])C1(C(=O)NC(CO)CC2=CC=CS2)C[NH2+]CCO1	REAL000000124207	0	39	0.0	-50.06	323.92	1.13	-48.92
CC1=CC([C@@H](C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1Br	REAL000000124210	0	41	0.0	-49.12	341.90	5.72	-43.40
CC1=CC([C@@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1Br	REAL000000124211	0	39	0.0	-59.98	334.69	5.19	-54.79
CC1=CC([C@@H](C)NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1Br	REAL000000124212	0	36	0.0	-32.73	312.47	4.57	-28.16
O=C([O-])C1(C(=O)N2CCN(C3=CC(F)=CC(F)=C3)CC2)C[NH2+]CCO1	REAL000000124214	0	44	0.0	-47.85	339.17	4.80	-43.05
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C2=CC(F)=CC(F)=C2)CC1	REAL000000124215	0	42	0.0	-61.26	333.71	4.20	-57.06
[NH3+][C@@H](CC(=O)N1CCN(C2=CC(F)=CC(F)=C2)CC1)C(=O)[O-]	REAL000000124216	0	39	0.0	-33.23	314.55	3.75	-29.49
[NH3+][C@@H](CC(=O)N1CCN(C(=O)NC2=CC=C(Br)C=C2)CC1)C(=O)[O-]	REAL000000124218	0	43	0.0	-37.63	359.55	4.82	-32.82
COC1=CC=C(NC(=O)N2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)C=C1	REAL000000124219	0	52	0.0	-54.82	391.95	4.58	-50.24
COC1=CC=C(NC(=O)N2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C=C1	REAL000000124220	0	50	0.0	-67.10	386.84	3.89	-63.21
COC1=CC=C(NC(=O)N2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C=C1	REAL000000124221	0	47	0.0	-39.30	367.93	3.48	-35.82
CC1(C)CCC2=C(C1)SC(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)=N2	REAL000000124222	0	47	0.0	-54.36	369.18	4.33	-50.02
CC1(C)CCC2=C(C1)SC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=N2	REAL000000124223	0	45	0.0	-62.23	361.95	3.78	-58.45
CC1(C)CCC2=C(C1)SC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=N2	REAL000000124224	0	42	0.0	-33.05	339.62	3.20	-29.85
CC(CCC1=CC=CC=C1F)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124226	0	44	0.0	-52.70	353.21	6.27	-46.42
CC(C)CN(CC1=CC(Cl)=CC=C1Br)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124228	0	42	0.0	-30.96	346.13	7.47	-23.49
O=C([O-])C1(C(=O)NCC2=CC=C(I)C=C2)C[NH2+]CCO1	REAL000000124229	0	35	0.0	-50.79	312.70	4.75	-46.04
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(I)C=C1	REAL000000124230	0	33	0.0	-60.58	305.49	4.21	-56.38
[NH3+][C@@H](CC(=O)NCC1=CC=C(I)C=C1)C(=O)[O-]	REAL000000124231	0	30	0.0	-32.39	283.11	3.62	-28.77
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1CC1=C2C=CC=CC2=CC=C1	REAL000000124233	0	49	0.0	-62.00	377.35	8.76	-53.24
[NH3+][C@@H](CC(=O)N1CCCC1CC1=C2C=CC=CC2=CC=C1)C(=O)[O-]	REAL000000124234	0	46	0.0	-33.66	357.96	8.29	-25.37
O=C([O-])C1(C(=O)N2CCC3=CC=C4C=CC=CC4=C3C2)C[NH2+]CCO1	REAL000000124237	0	45	0.0	-52.15	339.22	7.97	-44.18
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC=C3C=CC=CC3=C2C1	REAL000000124238	0	43	0.0	-62.31	331.73	7.26	-55.05
O=C([O-])C1(C(=O)N2CC3=CC=CC4=C3C(CCC4)C2)C[NH2+]CCO1	REAL000000124240	0	46	0.0	-48.22	335.02	7.24	-40.98
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC2=CC=CC3=C2C(CCC3)C1	REAL000000124241	0	44	0.0	-60.58	331.28	6.66	-53.91
CCOC(=O)C(CC1=CC=C(Br)C=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124243	0	42	0.0	-36.44	371.71	6.07	-30.37
COC(=O)C(CC1=CC=C(OC(F)F)C=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124244	0	46	0.0	-68.95	390.60	4.71	-64.25
COC(=O)C(CC1=CC=C(OC(F)F)C=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124245	0	43	0.0	-37.38	368.34	4.09	-33.29
CC(C)(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=NC2=CC=CC=C2N1	REAL000000124246	0	42	0.0	-62.68	336.27	3.19	-59.50
CC1=C(Cl)C=CC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124248	0	38	0.0	-52.30	316.25	4.61	-47.68
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCCCC1C1=CC=CC=C1	REAL000000124250	0	49	0.0	-59.73	363.07	7.27	-52.46
[NH3+][C@@H](CC(=O)NC1CCCCCC1C1=CC=CC=C1)C(=O)[O-]	REAL000000124251	0	46	0.0	-29.99	341.24	7.08	-22.91
CN(C)C1=NC=CC2=C1CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000124253	0	46	0.0	-51.00	347.35	4.76	-46.24
CN(C)C1=NC=CC2=C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL000000124254	0	44	0.0	-60.75	342.46	4.25	-56.50
O=C([O-])C1(C(=O)N2CCC(Cl)=C(Cl)C2)C[NH2+]CCO1	REAL000000124256	0	33	0.0	-50.03	280.88	4.60	-45.43
CCOC(=O)C(CC1CCCCC1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124258	0	51	0.0	-58.58	395.22	6.27	-52.31
CCOC(=O)C(CC1CCCCC1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124259	0	48	0.0	-31.10	372.40	5.67	-25.42
CCOC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124261	0	48	0.0	-68.44	396.25	6.83	-61.61
CCOC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124262	0	45	0.0	-37.75	373.83	6.23	-31.52
CCOC(=O)[C@@H](CCC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124264	0	48	0.0	-60.08	396.24	6.83	-53.25
CCOC(=O)[C@@H](CCC1=CC=CC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124265	0	45	0.0	-33.16	373.85	6.23	-26.93
CCC[N@@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CNCCO1	REAL000000124267	1	49	0.0	-61.04	351.13	3.52	-57.52
CCC[N@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CNCCO1	REAL000000124267	1	49	0.0	-54.74	355.04	4.21	-50.52
CCC[N@@H+]1CCCCC1CNC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000124268	0	53	0.0	-78.19	380.66	9.21	-68.99
CCC[N@H+]1CCCCC1CNC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000124268	1	53	0.0	-81.57	387.67	9.99	-71.58
CCCC(CC1=CC=CC=C1)N(CC)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124269	0	51	0.0	-57.56	383.44	8.75	-48.81
CCCC(CC1=CC=CC=C1)N(CC)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124270	0	48	0.0	-30.69	364.15	8.32	-22.37
CC1=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=NN1CC(C)C	REAL000000124273	0	47	0.0	-50.19	367.96	4.34	-45.86
CN1C(C)(C)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CS1(=O)=O	REAL000000124275	0	41	0.0	-71.99	331.09	-0.83	-72.82
CC(C)(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(F)C(C(F)(F)F)=C1	REAL000000124277	0	42	0.0	-62.76	348.33	5.48	-57.27
CC(C)(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(F)C(C(F)(F)F)=C1	REAL000000124278	0	39	0.0	-34.93	325.94	4.89	-30.03
CN(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124280	0	46	0.0	-61.18	368.98	4.35	-56.83
CN(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124281	0	43	0.0	-34.57	348.08	3.76	-30.80
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC2(CC1CO)CCOCC2	REAL000000124283	0	45	0.0	-61.45	332.13	1.76	-59.69
C=CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CCC2=CC=CC=C21	REAL000000124286	0	44	0.0	-57.25	333.24	7.00	-50.25
O=C([O-])C1(C(=O)NCC2=CC=NC(Cl)=C2F)C[NH2+]CCO1	REAL000000124288	0	34	0.0	-59.66	301.87	2.36	-57.30
COC(=O)[C@H]1CC[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000124290	0	44	0.0	-54.36	333.94	4.30	-50.06
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CC2CCC1C2	REAL000000124292	0	46	0.0	-65.99	352.98	4.87	-61.13
CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=NC2=C(CCCCC2)S1	REAL000000124294	0	47	0.0	-51.36	370.82	4.85	-46.51
CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=NC2=C(CCCCC2)S1	REAL000000124295	0	45	0.0	-59.15	363.65	4.31	-54.84
CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=NC2=C(CCCCC2)S1	REAL000000124296	0	42	0.0	-31.83	341.41	3.70	-28.13
CCC1(C)CCC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)O1	REAL000000124298	0	45	0.0	-48.47	340.53	3.09	-45.38
CCN(CC1=CC=C(F)C=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124300	0	41	0.0	-44.38	308.75	6.12	-38.26
CCC(C)N(CCC1=CC=CC=C1F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124302	0	48	0.0	-56.31	366.06	8.18	-48.13
CCC(C)N(CCC1=CC=CC=C1F)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124303	0	45	0.0	-31.32	350.54	7.67	-23.64
COC(=O)CC1(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1(F)F	REAL000000124305	0	44	0.0	-56.75	357.02	4.14	-52.61
COC(=O)CC1(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1(F)F	REAL000000124306	0	42	0.0	-67.16	354.32	3.70	-63.47
COC(=O)CC1(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])CC1(F)F	REAL000000124307	0	39	0.0	-37.88	327.47	3.01	-34.87
CC1=CC=C(C2(C)CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)C=C1	REAL000000124309	0	51	0.0	-50.77	365.85	7.94	-42.83
CC1=CC=C(C2(C)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C=C1	REAL000000124310	0	49	0.0	-58.15	360.53	7.34	-50.81
CC1=CC=C(C2(C)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C=C1	REAL000000124311	0	46	0.0	-31.41	341.12	6.90	-24.51
O=C([O-])C1(C(=O)N2CCC3(CCSC3)C2)C[NH2+]CCO1	REAL000000124313	0	40	0.0	-50.12	304.66	4.81	-45.31
COC(=O)C1=CC([C@H](C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1OC	REAL000000124315	0	48	0.0	-57.76	384.49	5.27	-52.48
COC(=O)C1=CC([C@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1OC	REAL000000124316	0	46	0.0	-69.88	377.32	4.73	-65.15
COC(=O)C1=CC([C@H](C)NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1OC	REAL000000124317	0	43	0.0	-40.27	354.92	4.14	-36.13
CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(CC1=CC=CC=C1)C1CCCO1	REAL000000124319	0	53	0.0	-57.92	377.51	9.29	-48.63
CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(CC1=CC=CC=C1)C1CCCO1	REAL000000124320	0	50	0.0	-30.25	358.32	8.76	-21.49
CC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=NN1CC(N)=O	REAL000000124322	0	39	0.0	-59.22	319.62	-0.18	-59.40
O=C([O-])C1(C(=O)N2CCC(NC3=CC=NC=C3Cl)CC2)C[NH2+]CCO1	REAL000000124324	0	46	0.0	-51.11	360.72	4.28	-46.83
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(NC2=CC=NC=C2Cl)CC1	REAL000000124325	0	44	0.0	-60.73	355.25	3.77	-56.95
[NH3+][C@@H](CC(=O)N1CCC(NC2=CC=NC=C2Cl)CC1)C(=O)[O-]	REAL000000124326	0	41	0.0	-35.29	335.82	3.33	-31.97
O=C([O-])C1CC12CCC(C(=O)N1CCC(NC3=CC=[NH+]C=C3Cl)CC1)C2	REAL000000124327	1	50	0.0	-89.54	393.86	9.24	-80.30
CCCN(CC1=CC=C(F)C=C1C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124328	0	47	0.0	-43.12	348.65	8.10	-35.02
CCCN(CC1=CC=C(F)C=C1C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124329	0	45	0.0	-59.78	347.76	7.45	-52.32
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC(O)CC1C1=CC=C(Br)C=C1	REAL000000124331	0	41	0.0	-62.16	348.54	3.66	-58.51
[NH3+][C@@H](CC(=O)N1CC(O)CC1C1=CC=C(Br)C=C1)C(=O)[O-]	REAL000000124332	0	38	0.0	-34.74	329.50	3.22	-31.53
CN(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124333	0	46	0.0	-61.18	368.98	4.35	-56.83
CN(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124334	0	43	0.0	-34.57	348.08	3.76	-30.80
CCC1C2=CC(Cl)=CC(Cl)=C2CCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124336	0	43	0.0	-58.65	359.46	7.77	-50.87
CCC1C2=CC(Cl)=CC(Cl)=C2CCN1C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124337	0	40	0.0	-31.19	340.20	7.32	-23.87
O=C([O-])C1(C(=O)NC2CCCN(C3=NC4=CC=CC=C4N3)C2)C[NH2+]CCO1	REAL000000124339	0	50	0.0	-58.89	386.59	5.22	-53.67
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCN(C2=NC3=CC=CC=C3N2)C1	REAL000000124340	0	48	0.0	-66.68	379.45	4.68	-61.99
[NH3+][C@@H](CC(=O)NC1CCCN(C2=NC3=CC=CC=C3N2)C1)C(=O)[O-]	REAL000000124341	0	45	0.0	-36.30	357.16	4.07	-32.23
O=C([O-])C1(C(=O)NC2=CC=C(C3=NNC(C(F)(F)F)=C3)C=C2)C[NH2+]CCO1	REAL000000124344	0	42	0.0	-50.12	358.75	4.48	-45.64
O=C([O-])C1(C(=O)NC2=CC=C(C3=CC(C(F)(F)F)=NN3)C=C2)C[NH2+]CCO1	REAL000000124344	1	42	0.0	-53.12	358.09	4.46	-48.66
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C2=NNC(C(F)(F)F)=C2)C=C1	REAL000000124345	0	40	0.0	-65.35	351.48	4.02	-61.33
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C2=CC(C(F)(F)F)=NN2)C=C1	REAL000000124345	1	40	0.0	-66.57	350.82	4.00	-62.57
[NH3+][C@@H](CC(=O)NC1=CC=C(C2=NNC(C(F)(F)F)=C2)C=C1)C(=O)[O-]	REAL000000124346	0	37	0.0	-34.53	329.00	3.40	-31.14
[NH3+][C@@H](CC(=O)NC1=CC=C(C2=CC(C(F)(F)F)=NN2)C=C1)C(=O)[O-]	REAL000000124346	1	37	0.0	-36.76	328.04	3.39	-33.37
CC1=CC=CC=C1S(=O)(=O)N1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000124348	0	50	0.0	-54.75	373.87	3.76	-50.99
CC1=CC=CC=C1S(=O)(=O)N1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000124349	0	48	0.0	-67.72	367.48	3.08	-64.64
CC1=CC=CC=C1S(=O)(=O)N1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000124350	0	45	0.0	-38.41	348.38	2.67	-35.74
O=C([O-])C1(C(=O)N2C[C@@]3(CO)CCC[C@@]3(CO)C2)C[NH2+]CCO1	REAL000000124352	0	47	0.0	-58.31	340.67	-0.65	-58.96
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@@]2(CO)CCC[C@@]2(CO)C1	REAL000000124353	0	45	0.0	-61.51	334.67	-1.31	-62.82
COC(=O)CC[C@H]1C[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000124355	0	44	0.0	-54.35	349.69	4.30	-50.05
CS(=O)(=O)CCN1C=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=N1	REAL000000124357	0	41	0.0	-61.15	346.20	-0.36	-61.51
CS(=O)(=O)CCN1C=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=N1	REAL000000124358	0	39	0.0	-72.61	339.03	-0.83	-73.45
CS(=O)(=O)CCN1C=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=N1	REAL000000124359	0	36	0.0	-43.90	316.65	-1.42	-45.32
O=C([O-])C1(C(=O)NC2=CC(OC(F)(F)F)=CC=C2O)C[NH2+]CCO1	REAL000000124361	0	37	0.0	-48.29	314.41	0.53	-47.76
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(OC(F)(F)F)=CC=C1O	REAL000000124362	0	35	0.0	-61.93	307.95	0.06	-61.86
[NH3+][C@@H](CC(=O)NC1=CC(OC(F)(F)F)=CC=C1O)C(=O)[O-]	REAL000000124363	0	32	0.0	-33.18	285.17	-0.54	-33.72
O=C([O-])C1(C(=O)NCC2=CC=CC(Br)=N2)C[NH2+]CCO1	REAL000000124366	0	34	0.0	-48.31	301.32	2.33	-45.97
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=CC(Br)=N1	REAL000000124367	0	32	0.0	-59.68	294.14	1.78	-57.91
[NH3+][C@@H](CC(=O)NCC1=CC=CC(Br)=N1)C(=O)[O-]	REAL000000124368	0	29	0.0	-33.27	271.75	1.18	-32.09
CC1=CC=C(C2=CN=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)S2)C=C1	REAL000000124373	0	41	0.0	-51.35	344.66	6.43	-44.93
CC1=CC=C(C2=CN=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])S2)C=C1	REAL000000124374	0	39	0.0	-64.91	337.48	5.96	-58.95
CC1=CC=C(C2=CN=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])S2)C=C1	REAL000000124375	0	36	0.0	-35.23	315.25	5.34	-29.89
CC1=NC(C2=CC=C(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2)=NN1	REAL000000124377	0	44	0.0	-57.55	362.02	4.39	-53.16
CC1=NC(C2=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)=NN1	REAL000000124378	0	42	0.0	-67.03	354.85	3.84	-63.20
CC1=NC(C2=CC=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2)=NN1	REAL000000124379	0	39	0.0	-38.54	332.46	3.25	-35.29
C[C@@H]1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@H](C)C1(F)F	REAL000000124382	0	41	0.0	-46.68	307.82	4.91	-41.77
COC(=O)[C@H]1CC[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000124384	0	44	0.0	-53.62	341.88	4.01	-49.61
COC(=O)CCCCCCCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124386	0	55	0.0	-54.24	430.94	6.95	-47.29
COC(=O)CCCCCCCCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124387	0	53	0.0	-63.71	423.76	6.39	-57.31
COC(=O)CCCCCCCCCNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124388	0	50	0.0	-35.46	400.97	5.80	-29.66
O=C([O-])C1(C(=O)N2CCCC(NCC(F)F)C2)C[NH2+]CCO1	REAL000000124390	0	43	0.0	-48.88	327.47	2.66	-46.22
CC1=CC=CC(C)=C1N(C(=O)CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C(C)C	REAL000000124391	0	54	0.0	-57.15	401.12	6.61	-50.55
CC1=CC=CC(C)=C1N(C(=O)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C	REAL000000124392	0	52	0.0	-64.24	394.17	6.19	-58.04
CC1=CC=CC(C)=C1N(C(=O)CNC(=O)C[C@H]([NH3+])C(=O)[O-])C(C)C	REAL000000124393	0	49	0.0	-37.12	371.72	5.44	-31.67
CC1=C(Br)C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C(C)S1	REAL000000124395	0	38	0.0	-47.39	334.34	4.64	-42.75
CC1=C(Br)C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C(C)S1	REAL000000124396	0	36	0.0	-57.44	327.82	4.14	-53.30
CC1=C(Br)C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C(C)S1	REAL000000124397	0	33	0.0	-30.39	304.76	3.50	-26.89
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C2=CC(Cl)=CC(C(F)(F)F)=C2)CC1	REAL000000124399	0	45	0.0	-61.71	376.63	5.56	-56.15
[NH3+][C@@H](CC(=O)N1CCN(C2=CC(Cl)=CC(C(F)(F)F)=C2)CC1)C(=O)[O-]	REAL000000124400	0	42	0.0	-32.44	356.65	5.15	-27.29
COC(=O)C1=CC(Br)=C(C)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000124401	0	39	0.0	-66.82	342.25	5.07	-61.75
COC(=O)C1=CC(Br)=C(C)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000124402	0	36	0.0	-34.98	320.13	4.44	-30.54
C[C@H]1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC2=CC=C(Cl)C=C21	REAL000000124403	0	45	0.0	-44.41	339.15	7.90	-36.51
C[C@H]1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=CC=C(Cl)C=C21	REAL000000124404	0	43	0.0	-61.39	333.60	7.38	-54.01
C[C@H]1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=CC=C(Cl)C=C21	REAL000000124405	0	40	0.0	-31.48	313.95	6.95	-24.53
CCCN(CC1=CC=C(F)C=C1F)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124407	0	44	0.0	-45.78	343.34	7.16	-38.62
CCCN(CC1=CC=C(F)C=C1F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124408	0	42	0.0	-61.12	341.83	6.90	-54.22
CCCN(CC1=CC=C(F)C=C1F)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124409	0	39	0.0	-34.42	322.56	6.45	-27.98
CC(CCC1=CC=NC=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124411	0	43	0.0	-53.57	340.95	4.40	-49.16
O=C([O-])C1(C(=O)NC2=CC(OC3CC3)=CC=N2)C[NH2+]CCO1	REAL000000124413	0	39	0.0	-51.69	315.71	4.16	-47.53
O=C([O-])C1(C(=O)N2CCO[C@H]3COC[C@H]3C2)C[NH2+]CCO1	REAL000000124415	0	41	0.0	-48.28	283.78	2.81	-45.46
O=C([O-])C1(C(=O)NCCCC2=NC(C3=CC=CC=C3)=NO2)C[NH2+]CCO1	REAL000000124417	0	46	0.0	-55.99	378.80	3.89	-52.10
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCC1=NC(C2=CC=CC=C2)=NO1	REAL000000124418	0	44	0.0	-66.67	371.61	3.34	-63.33
[NH3+][C@@H](CC(=O)NCCCC1=NC(C2=CC=CC=C2)=NO1)C(=O)[O-]	REAL000000124419	0	41	0.0	-38.53	349.23	2.75	-35.78
O=C([O-])C1(C(=O)N2CCOC(C3=C4C=CC=CC4=CC=C3)C2)C[NH2+]CCO1	REAL000000124421	0	49	0.0	-49.20	371.09	7.30	-41.90
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOC(C2=C3C=CC=CC3=CC=C2)C1	REAL000000124422	0	47	0.0	-62.94	365.98	6.70	-56.24
[NH3+][C@@H](CC(=O)N1CCOC(C2=C3C=CC=CC3=CC=C2)C1)C(=O)[O-]	REAL000000124423	0	44	0.0	-33.13	346.39	6.28	-26.85
COC(=O)CCOCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124425	0	41	0.0	-52.80	335.91	1.58	-51.23
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C2=CC=C(Br)C=C2[C@H]2CCCC[C@H]21	REAL000000124427	0	44	0.0	-58.07	342.42	7.47	-50.60
[NH3+][C@@H](CC(=O)N1C2=CC=C(Br)C=C2[C@H]2CCCC[C@H]21)C(=O)[O-]	REAL000000124428	0	41	0.0	-30.51	327.54	7.20	-23.31
O=C([O-])C1(C(=O)N2CCN3C(=NC4=C3CCCCC4)C2)C[NH2+]CCO1	REAL000000124430	0	49	0.0	-59.45	356.47	6.52	-52.94
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN2C(=NC3=C2CCCCC3)C1	REAL000000124431	0	47	0.0	-62.04	351.78	5.90	-56.13
[NH3+][C@@H](CC(=O)N1CCN2C(=NC3=C2CCCCC3)C1)C(=O)[O-]	REAL000000124432	0	44	0.0	-36.11	332.12	5.44	-30.67
O=C([O-])C1(C(=O)N2CCC3=C(C=CN=C3Cl)C2)C[NH2+]CCO1	REAL000000124434	0	38	0.0	-51.13	305.36	4.47	-46.66
CC(C)CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C1=CC=CC=C1Br	REAL000000124436	0	48	0.0	-57.58	364.56	7.83	-49.75
CC(C)CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(C)C1=CC=CC=C1Br	REAL000000124437	0	45	0.0	-30.15	344.59	7.40	-22.75
CCOC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124438	0	51	0.0	-58.56	395.16	6.26	-52.30
CCOC(=O)[C@@H](CC1CCCCC1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124439	0	48	0.0	-31.32	372.81	5.68	-25.64
CC(O)CC1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000124441	0	45	0.0	-49.12	328.34	2.54	-46.58
O=C([O-])C1(C(=O)NCCC2=CNC3=CC=C([N+](=O)[O-])C=C23)C[NH2+]CCO1	REAL000000124444	0	44	0.0	-53.62	366.40	5.19	-48.44
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=CNC2=CC=C([N+](=O)[O-])C=C12	REAL000000124445	0	42	0.0	-66.30	359.22	4.63	-61.68
[NH3+][C@@H](CC(=O)NCCC1=CNC2=CC=C([N+](=O)[O-])C=C12)C(=O)[O-]	REAL000000124446	0	39	0.0	-40.02	336.99	4.01	-36.01
COC1=CC=C(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)C=C1OC	REAL000000124448	0	50	0.0	-56.52	378.14	5.65	-50.86
COC1=CC=C(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)C=C1OC	REAL000000124449	0	48	0.0	-64.34	373.31	5.04	-59.30
COC1=CC=C(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)C=C1OC	REAL000000124450	0	45	0.0	-35.99	354.76	4.62	-31.37
O=C([O-])C1(C(=O)N2CCC(S(=O)(=O)C3=CC=CC=C3)CC2)C[NH2+]CCO1	REAL000000124452	0	48	0.0	-58.38	374.94	4.21	-54.17
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(S(=O)(=O)C2=CC=CC=C2)CC1	REAL000000124453	0	46	0.0	-71.19	368.91	3.68	-67.51
[NH3+][C@@H](CC(=O)N1CCC(S(=O)(=O)C2=CC=CC=C2)CC1)C(=O)[O-]	REAL000000124454	0	43	0.0	-39.77	350.03	3.24	-36.53
CC(C)(F)COC1=CC=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=C1	REAL000000124456	0	52	0.0	-53.60	395.06	7.72	-45.88
CC(C)(F)COC1=CC=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=C1	REAL000000124457	0	50	0.0	-60.96	390.25	7.09	-53.87
CC(C)(F)COC1=CC=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=C1	REAL000000124458	0	47	0.0	-34.48	370.60	6.64	-27.85
[NH3+]C1CN(C(=O)C2(C(=O)[O-])CNCCO2)CC12CCS(=O)(=O)CC2	REAL000000124460	1	47	0.0	-98.48	345.26	-2.22	-100.70
COC(=O)CCCCN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124465	0	43	0.0	-53.81	337.46	5.04	-48.77
COC1=CC2=C(C(OC)=C1)C(C)(C)N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL000000124467	0	51	0.0	-63.05	372.56	5.32	-57.74
COC1=CC2=C(C(OC)=C1)C(C)(C)N(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2	REAL000000124468	0	48	0.0	-34.27	355.13	4.96	-29.31
O=C([O-])C1(C(=O)NCC23CC[NH2+]C2CCCC3)CNCCO1	REAL000000124470	1	47	0.0	-75.21	335.78	1.75	-73.47
O=C([O-])C1(C(=O)N2CCC3=NC(C(F)(F)F)=NC=C3C2)C[NH2+]CCO1	REAL000000124471	0	40	0.0	-52.46	326.88	4.24	-48.22
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=NC(C(F)(F)F)=NC=C2C1	REAL000000124472	0	38	0.0	-65.34	322.09	3.61	-61.73
[NH3+][C@@H](CC(=O)N1CCC2=NC(C(F)(F)F)=NC=C2C1)C(=O)[O-]	REAL000000124473	0	35	0.0	-37.21	302.31	3.20	-34.01
CC1=CC=C(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC=C2)C(C)=C1	REAL000000124476	0	49	0.0	-60.87	387.43	8.17	-52.70
CC1=CC=C(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC=C2)C(C)=C1	REAL000000124477	0	46	0.0	-32.75	365.02	7.57	-25.18
N#CC1=CC=C(CC2CCCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000124479	0	47	0.0	-62.38	366.87	7.72	-54.65
N#CC1=CC=C(CC2CCCCN2C(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000124480	0	44	0.0	-35.97	346.11	7.21	-28.76
CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124482	0	51	0.0	-65.80	395.16	6.26	-59.54
CCOC(=O)[C@H](CC1CCCCC1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124483	0	48	0.0	-35.36	372.82	5.68	-29.69
CC1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC2=CC(Br)=CC=C21	REAL000000124485	0	42	0.0	-50.84	337.80	7.29	-43.55
CC1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=CC(Br)=CC=C21	REAL000000124486	0	40	0.0	-58.40	329.54	6.34	-52.06
CC1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2=CC(Br)=CC=C21	REAL000000124487	0	37	0.0	-31.65	309.93	5.89	-25.76
COC(=O)[C@@H]1CN(C(=O)C2(C(=O)[O-])CNCCO2)C[C@H]1C[NH3+]	REAL000000124489	1	43	0.0	-86.11	333.24	0.21	-85.90
O=C([O-])C1(C(=O)NC2CCC(N3CCCC3=O)CC2)C[NH2+]CCO1	REAL000000124490	0	49	0.0	-59.50	355.63	4.06	-55.45
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCC(N2CCCC2=O)CC1	REAL000000124491	0	47	0.0	-68.87	348.45	3.52	-65.35
O=C([O-])C1(C(=O)NC2CCC3(CC2)COCCO3)C[NH2+]CCO1	REAL000000124493	0	47	0.0	-52.93	346.00	2.43	-50.50
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCC2(CC1)COCCO2	REAL000000124494	0	45	0.0	-62.22	334.39	2.31	-59.91
CC1(C)C[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C2=CC(F)=CC=C2O1	REAL000000124496	0	46	0.0	-45.51	348.07	4.69	-40.82
CC1(C)C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC(F)=CC=C2O1	REAL000000124497	0	44	0.0	-59.61	345.63	4.19	-55.43
CC1(C)C[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC(F)=CC=C2O1	REAL000000124498	0	41	0.0	-32.48	323.44	3.58	-28.90
CN1C(=O)NC(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)C1=O	REAL000000124500	0	47	0.0	-51.54	355.04	2.23	-49.31
CN1C(=O)NC(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C1=O	REAL000000124501	0	45	0.0	-68.23	349.28	1.70	-66.52
CN1C(=O)NC(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C1=O	REAL000000124502	0	42	0.0	-39.48	329.68	1.22	-38.25
CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC(C)=CC(OC)=C1	REAL000000124504	0	46	0.0	-60.79	359.97	4.58	-56.21
COC(=O)CC1CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1(C)C	REAL000000124506	0	47	0.0	-55.10	361.79	4.63	-50.47
COC(=O)CC1CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1(C)C	REAL000000124507	0	45	0.0	-64.27	354.37	4.09	-60.18
CC1(C)C2CCC13CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C3C2	REAL000000124509	0	49	0.0	-45.12	321.73	6.59	-38.52
CN(CC1=CN=C(N2C=CC=N2)S1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124511	0	41	0.0	-49.18	341.78	5.31	-43.86
CN(CC1=CN=C(N2C=CC=N2)S1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124512	0	39	0.0	-61.95	338.65	4.68	-57.27
CN(CC1=CN=C(N2C=CC=N2)S1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124513	0	36	0.0	-38.06	320.27	4.24	-33.82
O=C([O-])C1(C(=O)N2CCC3=CC4=C(C=C3C2)CCCC4)C[NH2+]CCO1	REAL000000124515	0	49	0.0	-50.92	359.04	8.39	-42.53
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC3=C(C=C2C1)CCCC3	REAL000000124516	0	47	0.0	-57.51	354.29	7.78	-49.73
[NH3+][C@@H](CC(=O)N1CCC2=CC3=C(C=C2C1)CCCC3)C(=O)[O-]	REAL000000124517	0	44	0.0	-30.52	334.42	7.34	-23.18
COCCOCCOCCOCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124519	0	56	0.0	-55.21	446.61	1.45	-53.77
COCCOCCOCCOCCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124520	0	54	0.0	-65.81	439.42	0.90	-64.91
COCCOCCOCCOCCCNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124521	0	51	0.0	-37.25	416.63	0.29	-36.95
O=C([O-])C1(C(=O)NC2CCCC(F)(F)CC2)C[NH2+]CCO1	REAL000000124523	0	41	0.0	-50.23	307.54	3.83	-46.40
CC[N@@H+]1CC[C@@H]2OCCN(C(=O)C3(C(=O)[O-])CNCCO3)[C@@H]2C1	REAL000000124527	1	48	0.0	-57.29	337.38	2.92	-54.37
CC[N@H+]1CC[C@@H]2OCCN(C(=O)C3(C(=O)[O-])CNCCO3)[C@@H]2C1	REAL000000124527	1	48	0.0	-52.37	322.65	3.27	-49.10
CC[N@@H+]1CC[C@@H]2OCCN(C(=O)C3CCC4(CC4C(=O)[O-])C3)[C@@H]2C1	REAL000000124528	0	52	0.0	-90.18	375.42	8.89	-81.29
CC[N@H+]1CC[C@@H]2OCCN(C(=O)C3CCC4(CC4C(=O)[O-])C3)[C@@H]2C1	REAL000000124528	1	52	0.0	-60.21	358.22	9.06	-51.15
CCOC(=O)C12CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)OC21CCOCC1	REAL000000124529	0	55	0.0	-63.66	423.85	2.87	-60.79
CCOC(=O)C12CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)OC21CCOCC1	REAL000000124530	0	52	0.0	-36.30	401.06	2.28	-34.02
CCOC(=O)C12CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(C1)OC21CCC1	REAL000000124531	0	53	0.0	-50.66	410.09	4.67	-46.00
CCOC(=O)C12CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)OC21CCC1	REAL000000124532	0	51	0.0	-65.53	402.84	4.12	-61.42
CCOC(=O)C12CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)OC21CCC1	REAL000000124533	0	48	0.0	-34.76	380.38	3.53	-31.23
O=C([O-])C1(C(=O)NC2=CC(Br)=C3OCCOC3=C2)C[NH2+]CCO1	REAL000000124536	0	38	0.0	-51.31	323.76	3.32	-47.99
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(Br)=C2OCCOC2=C1	REAL000000124537	0	36	0.0	-65.40	316.49	2.84	-62.56
[NH3+][C@@H](CC(=O)NC1=CC(Br)=C2OCCOC2=C1)C(=O)[O-]	REAL000000124538	0	33	0.0	-35.63	294.40	2.24	-33.39
CO[C@@H]1CCCCC[C@H]1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124540	0	45	0.0	-53.55	329.93	3.29	-50.26
O=C([O-])C1(C(=O)NCC2=CN3C=CC=C(Br)C3=N2)C[NH2+]CCO1	REAL000000124542	0	38	0.0	-52.37	333.18	4.73	-47.64
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CN2C=CC=C(Br)C2=N1	REAL000000124543	0	36	0.0	-62.91	326.03	4.19	-58.72
[NH3+][C@@H](CC(=O)NCC1=CN2C=CC=C(Br)C2=N1)C(=O)[O-]	REAL000000124544	0	33	0.0	-37.54	303.79	3.57	-33.97
O=C([O-])C1(C(=O)N2CCC(C3CC3(F)F)CC2)C[NH2+]CCO1	REAL000000124546	0	42	0.0	-46.81	320.81	5.85	-40.96
O=C([O-])C1(C(=O)N2CCC(N3N=CC4=CC=CC=C43)CC2)C[NH2+]CCO1	REAL000000124548	0	48	0.0	-57.00	366.10	6.69	-50.31
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(N2N=CC3=CC=CC=C32)CC1	REAL000000124549	0	46	0.0	-67.32	360.32	6.16	-61.16
[NH3+][C@@H](CC(=O)N1CCC(N2N=CC3=CC=CC=C32)CC1)C(=O)[O-]	REAL000000124550	0	43	0.0	-36.78	341.02	5.74	-31.04
O=C([O-])C1(C(=O)NCC2=CC=C(C(F)(F)F)C=C2Cl)C[NH2+]CCO1	REAL000000124552	0	38	0.0	-54.65	338.02	5.08	-49.57
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(C(F)(F)F)C=C1Cl	REAL000000124553	0	36	0.0	-63.23	330.87	4.53	-58.70
[NH3+][C@@H](CC(=O)NCC1=CC=C(C(F)(F)F)C=C1Cl)C(=O)[O-]	REAL000000124554	0	33	0.0	-34.26	308.46	3.94	-30.32
O=C([O-])C1(C(=O)NCC2C(F)(F)C23CCCC3)C[NH2+]CCO1	REAL000000124556	0	42	0.0	-47.70	332.32	4.77	-42.93
CN(CC1=CC=C(F)C(C(F)(F)F)=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124558	0	41	0.0	-49.19	338.41	6.77	-42.42
CN(CC1=CC=C(F)C(C(F)(F)F)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124559	0	39	0.0	-60.89	335.33	6.12	-54.77
CN(CC1=CC=C(F)C(C(F)(F)F)=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124560	0	36	0.0	-37.24	316.78	5.72	-31.52
CC1=NC(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC=C2)=NO1	REAL000000124562	0	41	0.0	-62.70	348.18	2.58	-60.13
CC1=NC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC=C2)=NO1	REAL000000124563	0	38	0.0	-34.10	325.79	1.97	-32.13
O=C([O-])C1(C(=O)N2C[C@@H](F)[C@@H](C3=CC=CC=C3)C2)C[NH2+]CCO1	REAL000000124566	0	42	0.0	-58.91	321.47	6.36	-52.55
CC(C)(C1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1)S(C)(=O)=O	REAL000000124568	0	47	0.0	-65.99	367.84	2.62	-63.36
CC(C)(C1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1)S(C)(=O)=O	REAL000000124569	0	45	0.0	-75.53	360.73	2.16	-73.37
CC(C)(C1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1)S(C)(=O)=O	REAL000000124570	0	42	0.0	-45.08	338.23	1.55	-43.52
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000124572	0	45	0.0	-54.55	375.51	5.46	-49.10
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000124573	0	43	0.0	-68.09	368.42	4.98	-63.11
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000124574	0	40	0.0	-38.38	346.47	4.38	-34.00
CN(C)CC1=NC2=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC=C2N1	REAL000000124575	0	46	0.0	-52.11	362.59	1.82	-50.29
CN(C)CC1=NC2=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C2N1	REAL000000124576	0	44	0.0	-65.48	356.11	1.18	-64.30
CN(C)CC1=NC2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2N1	REAL000000124576	1	44	0.0	-68.52	356.03	1.17	-67.35
CN(C)CC1=NC2=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C2N1	REAL000000124577	0	41	0.0	-39.18	333.08	0.74	-38.44
CN(C)CC1=NC2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2N1	REAL000000124577	1	41	0.0	-37.53	332.85	0.76	-36.77
C[NH+](C)CC1=NC2=CC(NC(=O)C3CCC4(CC4C(=O)[O-])C3)=CC=C2N1	REAL000000124578	1	50	0.0	-88.55	393.71	8.80	-79.75
CC(C)(C)COC1=CC=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=C1	REAL000000124580	0	55	0.0	-50.84	408.15	8.25	-42.59
CC(C)(C)COC1=CC=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=C1	REAL000000124581	0	53	0.0	-58.67	403.40	7.64	-51.03
CC(C)(C)COC1=CC=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=C1	REAL000000124582	0	50	0.0	-31.35	383.09	7.18	-24.17
CO[C@@H]1CCO[C@H](CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000124584	0	43	0.0	-54.37	332.87	0.78	-53.59
CN1C=CN=C1S(C)(=O)=NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124586	1	37	0.0	-54.60	309.88	0.97	-53.63
O=C([O-])C1(C(=O)NC2=CN(CC3=CC=C(F)C=C3)N=C2)C[NH2+]CCO1	REAL000000124588	0	42	0.0	-54.56	348.88	5.16	-49.41
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL000000124589	0	40	0.0	-67.58	341.71	4.69	-62.90
[NH3+][C@@H](CC(=O)NC1=CN(CC2=CC=C(F)C=C2)N=C1)C(=O)[O-]	REAL000000124590	0	37	0.0	-38.91	319.47	4.08	-34.83
CN(CC1=NN(C)C=C1Br)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124593	0	38	0.0	-50.50	318.83	4.03	-46.47
CN(CC1=NN(C)C=C1Br)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124594	0	36	0.0	-59.86	312.42	3.28	-56.58
CN(CC1=NN(C)C=C1Br)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124595	0	33	0.0	-32.55	293.29	2.85	-29.70
CN1N=C(C2CCC[NH2+]C2)N=C1NC(=O)C1(C(=O)[O-])CNCCO1	REAL000000124597	1	46	0.0	-73.93	359.83	3.67	-70.26
O=C([O-])C1(C(=O)NC2=NN(C3CCNC3=O)C=C2)C[NH2+]CCO1	REAL000000124599	0	40	0.0	-55.02	322.40	0.56	-54.45
COC1(C(F)(F)CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC1	REAL000000124601	0	42	0.0	-51.58	328.14	2.34	-49.24
O=C([O-])C1(C(=O)NC2CCCC=C2Br)C[NH2+]CCO1	REAL000000124603	0	36	0.0	-44.48	286.79	3.73	-40.75
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCC=C1Br	REAL000000124604	0	34	0.0	-56.32	286.70	3.27	-53.05
O=C([O-])C1(C(=O)NC2=NC3=CC4=C(C=C3S2)OCO4)C[NH2+]CCO1	REAL000000124606	0	37	0.0	-51.47	316.73	2.68	-48.78
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NC2=CC3=C(C=C2S1)OCO3	REAL000000124607	0	35	0.0	-67.82	309.56	2.21	-65.61
[NH3+][C@@H](CC(=O)NC1=NC2=CC3=C(C=C2S1)OCO3)C(=O)[O-]	REAL000000124608	0	32	0.0	-36.87	287.17	1.62	-35.25
O=C([O-])C1(C(=O)NC2=CC=C3NC(=O)C(F)(F)C3=C2)C[NH2+]CCO1	REAL000000124610	0	37	0.0	-57.91	313.79	2.08	-55.83
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C2NC(=O)C(F)(F)C2=C1	REAL000000124611	0	35	0.0	-68.25	306.77	1.60	-66.64
CCN1N=C(C(C)(C)C)C=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124613	0	47	0.0	-51.20	363.03	5.52	-45.68
O=C([O-])C1(C(=O)NC2CC3CC2CC3(F)F)C[NH2+]CCO1	REAL000000124615	0	39	0.0	-50.93	302.95	3.92	-47.01
O=C([O-])C1(C(=O)NC(CO)CC2CCOC2)C[NH2+]CCO1	REAL000000124617	0	43	0.0	-51.60	331.31	-0.71	-52.31
CC(C)N1C=CC(C(C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL000000124619	0	44	0.0	-52.92	347.49	3.65	-49.27
O=C([O-])C1(C(=O)NC2=CC=C(C3CCC(=O)N3)C=C2)C[NH2+]CCO1	REAL000000124622	0	43	0.0	-53.80	342.22	3.01	-50.79
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C2CCC(=O)N2)C=C1	REAL000000124623	0	41	0.0	-66.43	334.96	2.55	-63.88
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(OCC(F)F)C=C1	REAL000000124625	0	46	0.0	-65.83	393.75	4.75	-61.07
COC(=O)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(OCC(F)F)C=C1	REAL000000124626	0	43	0.0	-37.85	371.34	4.16	-33.69
CCOC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124627	0	51	0.0	-48.91	407.00	5.81	-43.10
CCOC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124628	0	49	0.0	-61.63	402.76	5.36	-56.28
CCOC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124629	0	46	0.0	-37.09	380.32	4.77	-32.32
C=CCSCC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C(=O)OC	REAL000000124631	0	42	0.0	-48.99	355.17	4.45	-44.54
C=CCSCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)OC	REAL000000124632	0	40	0.0	-60.12	350.94	3.93	-56.19
O=C([O-])C1(C(=O)N[C@H]2CC3(CCCC3)OC3=CC=C(Cl)C=C32)C[NH2+]CCO1	REAL000000124634	0	50	0.0	-54.20	387.96	6.62	-47.58
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21	REAL000000124635	0	48	0.0	-64.29	380.79	6.08	-58.21
[NH3+][C@@H](CC(=O)N[C@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL000000124636	0	45	0.0	-32.97	364.35	5.55	-27.42
O=C([O-])C1(C(=O)N[C@@H]2CC3(CCCC3)OC3=CC=C(Cl)C=C32)C[NH2+]CCO1	REAL000000124637	0	50	0.0	-54.74	387.12	7.20	-47.55
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21	REAL000000124638	0	48	0.0	-60.24	387.86	6.19	-54.04
[NH3+][C@@H](CC(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL000000124639	0	45	0.0	-31.32	358.63	5.36	-25.96
CCOC(=O)C(CC1=CC=C(C#N)C=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124640	0	48	0.0	-61.04	398.21	6.86	-54.18
CCOC(=O)C(CC1=CC=C(C#N)C=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124641	0	46	0.0	-67.65	394.08	6.45	-61.20
CCOC(=O)C(CC1=CC=C(C#N)C=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124642	0	43	0.0	-41.19	371.23	5.85	-35.35
O=C([O-])C1(C(=O)NC2=C3C=CC=CC3=CC=N2)C[NH2+]CCO1	REAL000000124644	0	37	0.0	-52.38	298.01	5.53	-46.85
CCC1=CC=C(C(=O)OC)C=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124646	0	44	0.0	-50.57	351.67	5.77	-44.80
CCC1=CC=C(C(=O)OC)C=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124647	0	42	0.0	-67.14	344.39	5.31	-61.83
O=C([O-])C1(C(=O)NC2=C3C=C(Br)C=CC3=CC=N2)C[NH2+]CCO1	REAL000000124649	0	37	0.0	-51.76	319.27	6.14	-45.62
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=C2C=C(Br)C=CC2=CC=N1	REAL000000124650	0	35	0.0	-64.04	312.10	5.67	-58.37
[NH3+][C@@H](CC(=O)NC1=C2C=C(Br)C=CC2=CC=N1)C(=O)[O-]	REAL000000124651	0	32	0.0	-34.81	289.86	5.06	-29.75
COC(=O)C[C@H](COCC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124653	0	51	0.0	-52.80	410.74	5.33	-47.47
COC(=O)C[C@H](COCC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124654	0	49	0.0	-64.69	406.78	5.23	-59.46
COC(=O)C[C@H](COCC1=CC=CC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124655	0	46	0.0	-36.77	384.55	4.62	-32.16
COC[C@@H](CC(=O)OC)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124657	0	41	0.0	-58.97	332.26	1.72	-57.24
COC1=CC=CC=C1C(CF)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124659	0	42	0.0	-50.47	334.11	4.05	-46.42
CC1C([NH+]2CCCC2)CCN1C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000124662	0	51	0.0	-71.17	371.86	10.22	-60.95
COC1=NSC=C1CN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124663	0	38	0.0	-48.40	310.42	1.52	-46.88
CN1N=C([C@H]2CCCN2)N=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124665	1	43	0.0	-53.30	338.92	3.14	-50.16
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](C1=CC=C(Br)C=C1)C(F)F	REAL000000124666	0	36	0.0	-64.03	327.37	4.78	-59.26
[NH3+][C@@H](CC(=O)N[C@H](C1=CC=C(Br)C=C1)C(F)F)C(=O)[O-]	REAL000000124667	0	33	0.0	-35.15	305.14	4.17	-30.98
COC1=CC=CC(C(CF)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000124668	0	42	0.0	-51.31	335.54	3.93	-47.38
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](C1=CC=C(Br)C=C1)C(F)F	REAL000000124670	0	36	0.0	-63.66	325.31	4.85	-58.81
[NH3+][C@@H](CC(=O)N[C@@H](C1=CC=C(Br)C=C1)C(F)F)C(=O)[O-]	REAL000000124671	0	33	0.0	-35.38	303.08	4.23	-31.15
COCCCCN(CC1=CC=CC(O)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124672	0	50	0.0	-57.71	394.46	3.55	-54.17
COCCCCN(CC1=CC=CC(O)=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124673	0	47	0.0	-35.41	376.14	3.14	-32.26
CN1CC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H]1C1=CC=C(F)C=C1	REAL000000124675	0	45	0.0	-61.67	363.21	3.74	-57.93
CN1CC[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])[C@@H]1C1=CC=C(F)C=C1	REAL000000124676	1	42	0.0	-33.05	340.83	3.15	-29.90
C[N@@H+]1CC[C@@H](NC(=O)C2CCC3(CC3C(=O)[O-])C2)[C@@H]1C1=CC=C(F)C=C1	REAL000000124677	1	51	0.0	-85.73	388.62	9.81	-75.92
C[N@H+]1CC[C@@H](NC(=O)C2CCC3(CC3C(=O)[O-])C2)[C@@H]1C1=CC=C(F)C=C1	REAL000000124677	1	51	0.0	-88.92	397.79	10.66	-78.26
CCOC(=O)[C@H]1CCC[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000124679	0	47	0.0	-52.46	363.74	4.93	-47.53
CCOC(=O)[C@H]1CCC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000124680	0	45	0.0	-61.68	356.58	4.40	-57.28
CC(C)N1C(=O)C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H]1C1=CC=C(Cl)C(F)=C1	REAL000000124683	0	50	0.0	-66.70	417.07	6.28	-60.42
CC(C)N1C(=O)C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])[C@H]1C1=CC=C(Cl)C(F)=C1	REAL000000124684	0	47	0.0	-38.65	394.74	5.66	-32.99
C=CCOC(=O)N1CCCC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000124685	0	47	0.0	-58.10	369.91	3.54	-54.56
C=CCOC(=O)N1CCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000124686	0	45	0.0	-64.93	362.72	3.01	-61.92
CCOC(=O)[C@H]1CC[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000124688	0	47	0.0	-51.73	363.77	4.93	-46.80
CCOC(=O)[C@H]1CC[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000124689	0	45	0.0	-62.83	356.58	4.40	-58.43
CCOCCN(CC1=CC=CC(O)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124691	0	47	0.0	-57.35	370.69	3.74	-53.60
CCOCCN(CC1=CC=CC(O)=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124692	0	44	0.0	-32.42	352.54	2.70	-29.72
O=C([O-])C1(C(=O)NC2=CN(C3CCNC3=O)N=C2)C[NH2+]CCO1	REAL000000124694	0	40	0.0	-58.72	322.62	-0.43	-59.15
O=C([O-])C1(C(=O)NCC2CC(C3=CC=C(Cl)C=C3)C2)C[NH2+]CCO1	REAL000000124696	0	45	0.0	-51.07	365.85	6.71	-44.36
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1CC(C2=CC=C(Cl)C=C2)C1	REAL000000124697	0	43	0.0	-61.20	358.68	6.16	-55.05
[NH3+][C@@H](CC(=O)NCC1CC(C2=CC=C(Cl)C=C2)C1)C(=O)[O-]	REAL000000124698	0	40	0.0	-33.69	337.45	5.58	-28.11
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC=C(Br)C(Cl)=C2C1	REAL000000124700	0	37	0.0	-58.55	325.35	6.26	-52.29
[NH3+][C@@H](CC(=O)N1CCC2=CC=C(Br)C(Cl)=C2C1)C(=O)[O-]	REAL000000124701	0	34	0.0	-32.51	305.49	5.81	-26.71
O=C([O-])C1(C(=O)NC2=CC=CC(C3=CN=CN=C3)=C2)C[NH2+]CCO1	REAL000000124702	0	40	0.0	-52.51	323.16	4.95	-47.55
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(C2=CN=CN=C2)=C1	REAL000000124703	0	38	0.0	-65.40	316.10	4.48	-60.92
O=C([O-])C1(C(=O)NCC2=NOC(C3=CC=C4OCCOC4=C3)=C2)C[NH2+]CCO1	REAL000000124705	0	47	0.0	-51.89	384.33	3.90	-47.99
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(C2=CC=C3OCCOC3=C2)=C1	REAL000000124706	0	45	0.0	-63.59	377.16	3.35	-60.23
[NH3+][C@@H](CC(=O)NCC1=NOC(C2=CC=C3OCCOC3=C2)=C1)C(=O)[O-]	REAL000000124707	0	42	0.0	-36.75	354.78	2.76	-33.99
O=C([O-])C1(C(=O)NC2=CC=CC(C3=CC=CN=C3)=C2)C[NH2+]CCO1	REAL000000124709	0	41	0.0	-51.33	328.10	5.16	-46.16
CC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CN=C1OC(F)F	REAL000000124711	0	38	0.0	-52.18	317.31	1.65	-50.53
CC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CN=C1OC(F)F	REAL000000124712	0	36	0.0	-66.57	310.03	1.19	-65.37
CC(CC1=CC=CC=C1)CN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124714	0	47	0.0	-52.93	348.95	7.62	-45.32
CN(CC1=CC=CC(F)=C1F)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124718	0	38	0.0	-50.48	305.27	5.75	-44.73
CN(CC1=CN(C2=CC=CC=C2)N=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124720	0	45	0.0	-47.41	357.39	6.90	-40.51
CN(CC1=CN(C2=CC=CC=C2)N=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124721	0	43	0.0	-60.72	350.78	6.30	-54.41
CN(CC1=CN(C2=CC=CC=C2)N=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124722	0	40	0.0	-37.34	332.41	5.87	-31.47
CN(CC1=NC=CN1C1CC1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124725	0	42	0.0	-48.74	324.51	5.60	-43.13
CN(CC1=NC2=C(CCCC2)N1C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124727	0	48	0.0	-57.12	352.07	6.39	-50.73
CN(CC1=NC2=C(CCCC2)N1C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124728	0	46	0.0	-60.69	349.27	5.76	-54.94
CC1=CC(C)=C([C@H](C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(C)=C1	REAL000000124730	0	47	0.0	-51.77	349.09	6.57	-45.19
O=C([O-])C1(C(=O)NC2=CC=CC(C3=NNC4=C3COCC4)=C2)C[NH2+]CCO1	REAL000000124734	0	47	0.0	-58.95	368.88	3.37	-55.58
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(C2=NNC3=C2COCC3)=C1	REAL000000124735	0	45	0.0	-68.79	361.61	2.90	-65.89
[NH3+][C@@H](CC(=O)NC1=CC=CC(C2=NNC3=C2COCC3)=C1)C(=O)[O-]	REAL000000124736	0	42	0.0	-39.24	339.38	2.28	-36.96
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1CCC(C(F)F)CC1	REAL000000124740	0	44	0.0	-52.57	323.98	5.66	-46.91
C[NH+]1CCC(NC(=O)CNC(=O)C2(C(=O)[O-])CNCCO2)CC1	REAL000000124742	1	47	0.0	-76.57	363.96	0.45	-76.13
C[NH+]1CCC(NC(=O)CNC(=O)C2CCC3(CC3C(=O)[O-])C2)CC1	REAL000000124744	0	51	0.0	-84.24	393.86	6.17	-78.07
O=C([O-])C1(C(=O)NC2=NC=C(C3CCCCO3)S2)C[NH2+]CCO1	REAL000000124745	0	42	0.0	-51.01	342.11	3.99	-47.01
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NC=C(C2CCCCO2)S1	REAL000000124746	0	40	0.0	-64.08	334.93	3.52	-60.55
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC[C@@H]2CC3(CC[C@@H]21)OCCO3	REAL000000124748	0	49	0.0	-59.14	349.89	4.41	-54.73
[NH3+][C@@H](CC(=O)N1CCC[C@@H]2CC3(CC[C@@H]21)OCCO3)C(=O)[O-]	REAL000000124749	0	46	0.0	-30.94	323.05	3.52	-27.42
CCOC(=O)C12CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)OC2C1=CC=CC=C1	REAL000000124752	0	54	0.0	-63.18	435.05	5.98	-57.20
CCOC(=O)C12CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)OC2C1=CC=CC=C1	REAL000000124753	0	51	0.0	-36.03	412.51	5.40	-30.63
N#CC1=CC=C(C(CF)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000124754	0	39	0.0	-52.40	326.87	5.01	-47.39
CCOC(=O)[C@H]1CC[C@H](CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000124757	0	50	0.0	-55.13	383.52	5.64	-49.49
CCOC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000124758	0	48	0.0	-64.71	376.32	5.10	-59.61
CCOC(=O)[C@H]1CC[C@H](CNC(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000124759	0	45	0.0	-36.29	354.09	4.49	-31.81
CN1N=CC=C1[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124764	0	46	0.0	-64.85	345.10	4.99	-59.86
CC(C)N1CC(C)(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1=O	REAL000000124766	0	45	0.0	-65.64	353.02	2.86	-62.78
CC1=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1Cl	REAL000000124768	0	38	0.0	-51.04	320.36	4.77	-46.26
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C1=CC=CC=C1	REAL000000124770	0	45	0.0	-60.27	347.94	6.70	-53.57
[NH3+][C@@H](CC(=O)N[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C1=CC=CC=C1)C(=O)[O-]	REAL000000124771	0	42	0.0	-32.18	325.66	6.07	-26.12
O=C([O-])C1(C(=O)N[C@@H]2CC3(CCC3)OC3=CC=C(F)C=C32)C[NH2+]CCO1	REAL000000124773	0	47	0.0	-56.77	359.52	5.80	-50.98
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1CC2(CCC2)OC2=CC=C(F)C=C21	REAL000000124774	0	45	0.0	-58.58	352.21	5.27	-53.31
[NH3+][C@@H](CC(=O)N[C@@H]1CC2(CCC2)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL000000124775	0	42	0.0	-31.66	330.20	4.67	-26.99
C=CCN(CC1=CC=C(Cl)C=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124777	0	40	0.0	-55.03	335.64	6.87	-48.15
O=C([O-])C1(C(=O)NCC2=CC(Cl)=CC=C2Cl)C[NH2+]CCO1	REAL000000124779	0	35	0.0	-51.35	316.02	4.60	-46.75
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC(Cl)=CC=C1Cl	REAL000000124780	0	33	0.0	-60.12	308.85	4.05	-56.07
CC1(C)CCOC1CCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124782	0	45	0.0	-49.12	337.06	2.71	-46.41
[NH3+][C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)C3(C(=O)[O-])CNCCO3)C[C@H]21	REAL000000124784	1	41	0.0	-102.93	319.79	-3.27	-106.20
O=C([O-])C1(C(=O)NC2CC3CCC(C2)[NH+]3C2CC2)CNCCO1	REAL000000124786	1	48	0.0	-63.69	352.24	3.93	-59.76
O=C([O-])C1CC12CCC(C(=O)NC1CC3CCC(C1)[NH+]3C1CC1)C2	REAL000000124787	0	52	0.0	-79.44	372.48	11.12	-68.32
O=C([O-])C1(C(=O)NCC2(C3=CC=CC=C3)CC2(F)F)C[NH2+]CCO1	REAL000000124788	0	42	0.0	-49.75	346.30	5.75	-44.00
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CC=C2)CC1(F)F	REAL000000124789	0	40	0.0	-64.22	334.84	5.08	-59.15
C[NH2+]CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CNCCO2)=C1	REAL000000124791	1	43	0.0	-70.08	344.40	2.23	-67.85
CN1CNC(=O)C12CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000124792	0	45	0.0	-47.31	322.05	-0.84	-48.16
COC1=C2C=CC=CC2=C(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000124794	0	48	0.0	-53.89	377.24	5.92	-47.98
COC1=C2C=CC=CC2=C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000124795	0	46	0.0	-64.66	370.04	5.38	-59.28
COC1=C2C=CC=CC2=C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000124796	0	43	0.0	-36.11	347.66	4.79	-31.31
O=C([O-])C1(C(=O)N2CCC(S(=O)(=O)C3CCCCC3)CC2)C[NH2+]CCO1	REAL000000124798	0	54	0.0	-59.25	397.11	4.34	-54.91
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(S(=O)(=O)C2CCCCC2)CC1	REAL000000124799	0	52	0.0	-74.65	392.06	3.88	-70.76
[NH3+][C@@H](CC(=O)N1CCC(S(=O)(=O)C2CCCCC2)CC1)C(=O)[O-]	REAL000000124800	0	49	0.0	-40.53	372.70	3.46	-37.07
COC(=O)C1=CC=C(C2(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)C=C1	REAL000000124803	0	48	0.0	-51.62	391.41	6.40	-45.22
COC(=O)C1=CC=C(C2(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C=C1	REAL000000124804	0	46	0.0	-62.34	382.96	5.78	-56.56
COC(=O)C1=CC=C(C2(CNC(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C=C1	REAL000000124805	0	43	0.0	-37.43	355.71	5.02	-32.41
[NH3+][C@@H](CC(=O)NC(CCC1=CC=CC=C1)C1=CC=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL000000124807	0	46	0.0	-36.84	408.33	9.30	-27.54
COC1=CC2=C(C=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)OCO2	REAL000000124808	0	42	0.0	-53.97	339.37	1.68	-52.30
COC1=CC2=C(C=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])OCO2	REAL000000124809	0	40	0.0	-62.44	332.19	1.13	-61.31
COC(=O)[C@@H]1C[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CN1	REAL000000124811	0	40	0.0	-54.51	318.56	-0.29	-54.81
O=C([O-])C1(C(=O)N2C[C@@H]3C[N@@H+](CC4=CC=CC=C4)C[C@@H]3C2)CNCCO1	REAL000000124813	1	51	0.0	-75.66	377.71	6.46	-69.19
O=C([O-])C1(C(=O)N2C[C@@H]3C[N@H+](CC4=CC=CC=C4)C[C@@H]3C2)CNCCO1	REAL000000124813	1	51	0.0	-76.10	379.82	6.69	-69.41
O=C([O-])C1CC12CCC(C(=O)N1C[C@@H]3C[N@@H+](CC4=CC=CC=C4)C[C@@H]3C1)C2	REAL000000124816	0	55	0.0	-93.32	410.53	12.15	-81.17
O=C([O-])C1CC12CCC(C(=O)N1C[C@@H]3C[N@H+](CC4=CC=CC=C4)C[C@@H]3C1)C2	REAL000000124816	1	55	0.0	-96.19	413.26	12.35	-83.84
CC(CC1=CC=CC=C1)(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(N)=O	REAL000000124817	0	43	0.0	-70.15	342.05	1.13	-69.02
[NH3+]CCCCC1=CC=C(NC(=O)C2(C(=O)[O-])CNCCO2)C=C1	REAL000000124819	1	46	0.0	-84.51	363.23	2.55	-81.96
CC1=CC(CN(C)C(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1Br	REAL000000124821	0	41	0.0	-46.78	333.64	6.90	-39.88
CC1=CC(CN(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1Br	REAL000000124822	0	39	0.0	-57.61	330.49	6.27	-51.34
CC1=CC(CN(C)C(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1Br	REAL000000124823	0	36	0.0	-33.05	311.98	5.86	-27.19
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=CC=C1F	REAL000000124825	0	43	0.0	-66.50	375.50	7.99	-58.51
[NH3+][C@@H](CC(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=CC=C1F)C(=O)[O-]	REAL000000124826	0	40	0.0	-34.27	352.75	7.40	-26.86
CC1=CC=C(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL000000124827	0	46	0.0	-61.95	390.74	8.36	-53.58
CC1=CC=C(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL000000124828	0	43	0.0	-33.66	368.33	7.76	-25.90
C=CCN(CC1=CC=CC(OC)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124830	0	44	0.0	-58.71	352.94	5.85	-52.86
CC1=C[NH+]=CC=C1N1CCN(C(=O)C2(C(=O)[O-])CNCCO2)CC1	REAL000000124832	1	46	0.0	-62.76	346.26	3.34	-59.43
CC1=C[NH+]=CC=C1N1CCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CC1	REAL000000124834	0	50	0.0	-69.44	376.70	8.89	-60.55
CC1(C)CC(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(=O)N1	REAL000000124835	0	45	0.0	-59.33	342.57	1.02	-58.31
CC1=CC=CC=C1C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000124837	0	46	0.0	-62.71	383.28	8.22	-54.49
CC1=CC=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000124838	0	43	0.0	-33.66	358.37	7.71	-25.95
CC1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCOC1C1CC1	REAL000000124840	0	46	0.0	-51.76	343.19	3.73	-48.02
CC1(C)[C@H]2[C@H](CCCN2C(=O)C2(C(=O)[O-])C[NH2+]CCO2)[C@@H]1O	REAL000000124842	0	46	0.0	-48.56	315.47	2.54	-46.02
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(NC(=O)C2=CC=C3OCOC3=C2)C=C1	REAL000000124844	0	47	0.0	-72.83	389.46	3.75	-69.09
[NH3+][C@@H](CC(=O)NC1=CC=C(NC(=O)C2=CC=C3OCOC3=C2)C=C1)C(=O)[O-]	REAL000000124845	0	44	0.0	-43.24	367.22	3.13	-40.11
CC1=CC(Cl)=CC2=C1CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000124846	0	42	0.0	-49.32	330.37	6.91	-42.42
CC1=CC(Cl)=CC2=C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL000000124847	0	40	0.0	-62.14	322.80	6.22	-55.92
CC1=CC=CC(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL000000124849	0	46	0.0	-62.01	390.84	8.37	-53.63
CC1=CC=CC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL000000124850	0	43	0.0	-32.97	368.37	7.77	-25.21
CC(=O)N1CC2(CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)[C@@H]2COC[C@@H]21	REAL000000124852	0	54	0.0	-54.62	380.83	3.54	-51.08
CC(=O)N1CC2(CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)[C@@H]2COC[C@@H]21	REAL000000124853	0	52	0.0	-67.62	377.12	3.05	-64.57
CC(=O)N1CC2(CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)[C@@H]2COC[C@@H]21	REAL000000124854	0	49	0.0	-40.32	356.33	2.54	-37.78
CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C1=CC=CC(Br)=C1	REAL000000124857	0	45	0.0	-61.64	368.74	6.51	-55.13
CCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C(C)C1=CC=CC(Br)=C1	REAL000000124858	0	42	0.0	-33.05	346.35	5.92	-27.13
O=C([O-])C1(C(=O)NC2=CC=C(OC(F)F)N=C2)C[NH2+]CCO1	REAL000000124859	0	35	0.0	-51.41	297.14	0.91	-50.50
CCC1OC2(CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)NC1=O	REAL000000124861	0	47	0.0	-50.12	349.82	1.03	-49.09
CCC1OC2(CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)NC1=O	REAL000000124862	0	45	0.0	-63.07	337.62	0.21	-62.86
O=C([O-])C1(C(=O)N2CCC(OC3=CC=C(Cl)C=C3)CC2)C[NH2+]CCO1	REAL000000124864	0	46	0.0	-51.02	362.67	6.63	-44.38
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(OC2=CC=C(Cl)C=C2)CC1	REAL000000124865	0	44	0.0	-59.63	355.70	6.05	-53.58
[NH3+][C@@H](CC(=O)N1CCC(OC2=CC=C(Cl)C=C2)CC1)C(=O)[O-]	REAL000000124866	0	41	0.0	-32.45	336.12	5.63	-26.82
O=C([O-])C1(C(=O)NCC2CCC3C(C2)C3(F)F)C[NH2+]CCO1	REAL000000124868	0	42	0.0	-54.78	323.83	4.83	-49.95
O=C([O-])C1(C(=O)NCCCC(F)(F)C(F)(F)F)C[NH2+]CCO1	REAL000000124870	0	37	0.0	-51.35	318.63	3.50	-47.85
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCC(F)(F)C(F)(F)F	REAL000000124871	0	35	0.0	-61.70	311.44	2.96	-58.74
COC1=CC=CC=C1C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000124873	0	47	0.0	-61.43	396.98	7.38	-54.05
COC1=CC=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000124874	0	44	0.0	-34.26	374.76	6.76	-27.49
CC1(C)CC(O)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000124875	0	45	0.0	-55.81	313.22	2.22	-53.59
CC(O)C1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1F	REAL000000124878	0	39	0.0	-49.46	314.79	1.86	-47.60
COC1=CC=CC([C@H]2C[C@H](N(C)C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=C1	REAL000000124880	0	49	0.0	-51.64	360.51	6.38	-45.26
COC1=CC=CC([C@H]2C[C@H](N(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=C1	REAL000000124881	0	47	0.0	-60.47	357.35	5.74	-54.72
COC1=CC=CC([C@H]2C[C@H](N(C)C(=O)C[C@H]([NH3+])C(=O)[O-])C2)=C1	REAL000000124882	0	44	0.0	-33.59	338.57	5.33	-28.27
CC1(C)CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCN1S(C)(=O)=O	REAL000000124884	0	46	0.0	-45.75	332.63	1.26	-44.48
CC1(C)CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN1S(C)(=O)=O	REAL000000124885	0	44	0.0	-68.80	335.01	0.98	-67.82
CC1(C)CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCN1S(C)(=O)=O	REAL000000124886	0	41	0.0	-36.51	315.60	0.54	-35.97
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC=C(Cl)C(Br)=C2C1	REAL000000124888	0	37	0.0	-58.30	324.83	6.24	-52.06
[NH3+][C@@H](CC(=O)N1CCC2=CC=C(Cl)C(Br)=C2C1)C(=O)[O-]	REAL000000124889	0	34	0.0	-32.47	304.97	5.79	-26.68
CC(F)(F)C1=CC=CC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124890	0	41	0.0	-57.07	327.03	5.55	-51.52
CC(F)(F)C1=CC=CC=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124891	0	39	0.0	-61.59	319.89	5.00	-56.59
C[C@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=C(F)C=C(F)C=C1F	REAL000000124893	0	38	0.0	-50.02	317.25	4.74	-45.28
C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=C(F)C=C(F)C=C1F	REAL000000124894	0	36	0.0	-59.02	310.08	4.20	-54.82
O=C([O-])C1(C(=O)N2CCOC(C3=NNC=C3)C2)C[NH2+]CCO1	REAL000000124896	0	40	0.0	-51.77	309.78	1.41	-50.36
O=C([O-])C1(C(=O)N2CCCC(CC(F)F)C2)C[NH2+]CCO1	REAL000000124898	0	41	0.0	-47.17	307.57	5.17	-41.99
O=C([O-])C1(C(=O)NCCCCN2C(=O)OC3=CC=CC=C32)C[NH2+]CCO1	REAL000000124900	0	47	0.0	-55.95	382.48	5.55	-50.41
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCCN1C(=O)OC2=CC=CC=C21	REAL000000124901	0	45	0.0	-67.70	375.30	4.99	-62.71
[NH3+][C@@H](CC(=O)NCCCCN1C(=O)OC2=CC=CC=C21)C(=O)[O-]	REAL000000124902	0	42	0.0	-40.66	352.92	4.40	-36.26
C[C@@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=C(F)C=C(F)C=C1F	REAL000000124904	0	38	0.0	-50.02	317.34	4.75	-45.27
C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=C(F)C=C(F)C=C1F	REAL000000124905	0	36	0.0	-58.52	310.13	4.22	-54.30
COC(=O)C(CC1=CNC2=CC=CC(F)=C12)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124907	0	46	0.0	-65.71	383.46	5.33	-60.39
COC(=O)C(CC1=CNC2=CC=CC(F)=C12)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124908	0	43	0.0	-38.37	361.22	4.71	-33.65
COC(=O)C(CC1=CNC2=CC=C(OC)C=C12)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124909	0	50	0.0	-62.95	414.84	4.37	-58.57
COC(=O)C(CC1=CNC2=CC=C(OC)C=C12)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000124910	0	47	0.0	-38.79	387.64	3.89	-34.90
CC(C)(C)C1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCCO1	REAL000000124912	0	48	0.0	-53.61	340.94	3.66	-49.95
O=C([O-])C1(C(=O)N2CCC3(CC2)CC2=CC=CC=C2NC3=O)C[NH2+]CCO1	REAL000000124914	0	50	0.0	-46.73	365.24	5.24	-41.49
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(CC1)CC1=CC=CC=C1NC2=O	REAL000000124915	0	48	0.0	-65.33	360.04	4.67	-60.66
[NH3+][C@@H](CC(=O)N1CCC2(CC1)CC1=CC=CC=C1NC2=O)C(=O)[O-]	REAL000000124916	0	45	0.0	-35.21	340.48	4.25	-30.96
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(S(=O)(=O)NCC2=CC=CC=C2)CC1	REAL000000124918	0	51	0.0	-74.36	410.83	3.16	-71.20
[NH3+][C@@H](CC(=O)N1CCC(S(=O)(=O)NCC2=CC=CC=C2)CC1)C(=O)[O-]	REAL000000124919	0	48	0.0	-40.98	391.53	2.72	-38.25
O=C([O-])C1(C(=O)NCCC2=CC=C(Br)C(F)=C2)C[NH2+]CCO1	REAL000000124920	0	38	0.0	-51.36	333.41	5.12	-46.24
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=CC=C(Br)C(F)=C1	REAL000000124921	0	36	0.0	-63.34	326.23	4.57	-58.76
[NH3+][C@@H](CC(=O)NCCC1=CC=C(Br)C(F)=C1)C(=O)[O-]	REAL000000124922	0	33	0.0	-35.86	304.00	3.96	-31.91
CC1=CC(CC2(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)=CC=C1F	REAL000000124924	0	43	0.0	-61.25	357.88	5.97	-55.28
CN(CC1=NC=CN1CC(F)F)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124926	0	41	0.0	-50.93	325.54	5.10	-45.83
CN(CC1=NC=CN1CC(F)F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124927	0	39	0.0	-64.93	319.96	4.61	-60.32
O=C([O-])C1(C(=O)N2CCC3CC(C4=CC=C(F)C=C4)C3C2)C[NH2+]CCO1	REAL000000124929	0	49	0.0	-48.90	360.96	8.07	-40.82
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2CC(C3=CC=C(F)C=C3)C2C1	REAL000000124930	0	47	0.0	-60.35	351.27	7.42	-52.93
[NH3+][C@@H](CC(=O)N1CCC2CC(C3=CC=C(F)C=C3)C2C1)C(=O)[O-]	REAL000000124931	0	44	0.0	-31.75	335.94	7.07	-24.68
O=C([O-])C1(C(=O)NCC2=CSC=C2Br)C[NH2+]CCO1	REAL000000124933	0	32	0.0	-52.89	294.48	3.16	-49.73
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CSC=C1Br	REAL000000124934	0	30	0.0	-60.53	287.32	2.61	-57.92
[NH3+][C@@H](CC(=O)NCC1=CSC=C1Br)C(=O)[O-]	REAL000000124935	0	27	0.0	-32.00	264.94	2.02	-29.98
CC(C)C1=CC=C2OCC[C@@H](NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=C1	REAL000000124937	0	49	0.0	-51.97	375.02	5.79	-46.19
CC(C)C1=CC=C2OCC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=C1	REAL000000124938	0	47	0.0	-61.73	367.86	5.25	-56.48
CC(C)C1=CC=C2OCC[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=C1	REAL000000124939	0	44	0.0	-32.87	345.62	4.64	-28.23
O=C([O-])C1(C(=O)N2CC(CO)C3(C2)CCOCC3)C[NH2+]CCO1	REAL000000124941	0	47	0.0	-57.58	336.72	0.49	-57.09
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC(CO)C2(C1)CCOCC2	REAL000000124942	0	45	0.0	-59.36	332.72	-0.13	-59.49
O=C([O-])C1(C(=O)NC2CS(=O)(=O)C23CCOCC3)C[NH2+]CCO1	REAL000000124944	0	43	0.0	-53.69	321.36	-1.17	-54.85
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CS(=O)(=O)C12CCOCC2	REAL000000124945	0	41	0.0	-70.11	328.67	-1.31	-71.42
[NH3+][C@@H](CC(=O)NC1CS(=O)(=O)C12CCOCC2)C(=O)[O-]	REAL000000124946	0	38	0.0	-39.83	303.94	-1.97	-41.80
O=C([O-])C1(C(=O)NC2=CN(C3CCOC3)N=N2)C[NH2+]CCO1	REAL000000124948	0	39	0.0	-52.60	308.68	1.01	-51.59
CC1CN(S(C)(=O)=O)CCN1C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000124950	0	43	0.0	-49.08	326.19	0.80	-48.28
CC1CN(S(C)(=O)=O)CCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000124951	0	41	0.0	-70.13	322.26	0.25	-69.88
CC(C)C1=CC=C2OCC[C@H](NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=C1	REAL000000124953	0	49	0.0	-51.39	373.18	5.72	-45.67
CC(C)C1=CC=C2OCC[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=C1	REAL000000124954	0	47	0.0	-60.07	367.85	5.26	-54.82
CC(C)C1=CC=C2OCC[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=C1	REAL000000124955	0	44	0.0	-32.83	345.64	4.64	-28.19
O=C([O-])C1(C(=O)NC2=CC=C(C3=NNC4=C3COCC4)C=C2)C[NH2+]CCO1	REAL000000124957	0	47	0.0	-54.29	369.10	3.35	-50.94
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C2=NNC3=C2COCC3)C=C1	REAL000000124958	0	45	0.0	-66.44	361.56	2.90	-63.53
[NH3+][C@@H](CC(=O)NC1=CC=C(C2=NNC3=C2COCC3)C=C1)C(=O)[O-]	REAL000000124959	0	42	0.0	-37.41	339.45	2.30	-35.11
CC1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)NC(=O)NC1=O	REAL000000124961	0	37	0.0	-54.65	302.20	-3.21	-57.86
CC(C1=CC=CC=C1)C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000124963	0	48	0.0	-53.90	360.64	7.69	-46.21
CC(C1=CC=CC=C1)C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000124964	0	46	0.0	-59.45	355.25	7.07	-52.38
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1(OC)CCC1	REAL000000124967	0	43	0.0	-67.47	339.87	1.88	-65.59
CC1=NC(C2=CC=C(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2)=NO1	REAL000000124969	0	43	0.0	-56.88	357.19	2.99	-53.89
CC1=NC(C2=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)=NO1	REAL000000124970	0	41	0.0	-66.57	350.01	2.45	-64.12
CC1=NC(C2=CC=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2)=NO1	REAL000000124971	0	38	0.0	-37.86	327.63	1.86	-36.01
CC1(C)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@@H]2CCO[C@@H]21	REAL000000124973	0	49	0.0	-52.70	333.21	4.91	-47.79
CCC(C)C1=CSC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL000000124975	0	40	0.0	-50.20	322.71	4.17	-46.02
CC1=CC(F)=CC=C1CC1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000124977	0	43	0.0	-60.35	341.48	5.34	-55.01
O=C([O-])C1(C(=O)NCC2CCOCC23CCCC3)C[NH2+]CCO1	REAL000000124979	0	49	0.0	-51.34	351.17	3.71	-47.63
CCOC(=O)C12CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(C1)OC2	REAL000000124983	0	46	0.0	-51.09	368.10	2.91	-48.18
CCOC(=O)C12CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)OC2	REAL000000124984	0	44	0.0	-64.79	361.11	2.32	-62.47
CCOC(=O)C12CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)OC2	REAL000000124985	0	41	0.0	-34.50	338.54	1.78	-32.73
CN1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(CC2=CC=CC=C2)C1=O	REAL000000124987	0	47	0.0	-68.94	365.61	5.71	-63.23
CN1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(CC2=CC=CC=C2)C1=O	REAL000000124988	0	44	0.0	-37.17	347.93	5.35	-31.82
O=C([O-])C1(C(=O)NCC2CC3C(C2)C3(F)F)C[NH2+]CCO1	REAL000000124990	0	39	0.0	-54.73	309.86	4.16	-50.57
COC(=O)C1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC(C(F)F)CC1	REAL000000124992	0	45	0.0	-63.18	352.28	5.38	-57.80
COC(=O)C1(NC(=O)C[C@H]([NH3+])C(=O)[O-])CCC(C(F)F)CC1	REAL000000124993	0	42	0.0	-36.62	330.69	4.71	-31.90
COC(=O)C1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=CC=CC=C2C1	REAL000000124995	0	46	0.0	-62.56	359.14	6.53	-56.04
COC(=O)C1(NC(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=CC=CC=C2C1	REAL000000124996	0	43	0.0	-34.43	336.76	5.84	-28.59
C=CCCC1(C(=O)OC)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000124999	0	51	0.0	-55.46	372.35	6.53	-48.93
C=CCCC1(C(=O)OC)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000125000	0	49	0.0	-61.38	367.02	5.95	-55.43
C=CCCC1(C(=O)OC)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000125001	0	46	0.0	-33.91	347.61	5.49	-28.42
O=C([O-])C1(C(=O)N2CCC(S(=O)(=O)NCC3CC3)C2)C[NH2+]CCO1	REAL000000125003	0	47	0.0	-62.13	372.95	1.54	-60.59
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(S(=O)(=O)NCC2CC2)C1	REAL000000125004	0	45	0.0	-70.25	360.37	0.59	-69.66
[NH3+][C@@H](CC(=O)N1CCC(S(=O)(=O)NCC2CC2)C1)C(=O)[O-]	REAL000000125005	0	42	0.0	-39.62	349.72	0.49	-39.13
CC1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCS(=O)(=O)CC1	REAL000000125007	0	44	0.0	-57.71	334.17	0.62	-57.09
CC1(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCS(=O)(=O)CC1	REAL000000125008	0	42	0.0	-69.91	327.00	0.08	-69.83
CS(=O)(=O)N1C2CCC1CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000125010	0	47	0.0	-58.11	363.15	0.60	-57.51
CS(=O)(=O)N1C2CCC1CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL000000125011	0	45	0.0	-68.94	346.24	1.51	-67.43
CS(=O)(=O)N1C2CCC1CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2	REAL000000125012	0	42	0.0	-40.59	325.17	0.85	-39.75
CC(C)(C)C1=NOC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125014	0	43	0.0	-53.40	331.49	4.07	-49.33
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL000000125017	0	51	0.0	-59.40	405.57	6.54	-52.86
COC(=O)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL000000125018	0	48	0.0	-32.30	383.29	5.93	-26.37
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL000000125020	0	48	0.0	-59.46	389.59	6.13	-53.33
COC(=O)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL000000125021	0	45	0.0	-31.91	367.18	5.54	-26.37
CC(C)C1=CC=C(C(CO)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000125023	0	46	0.0	-59.41	364.25	2.75	-56.65
O=C([O-])C1(C(=O)NC2=CN=C(C3CCOCC3)N=C2)C[NH2+]CCO1	REAL000000125025	0	44	0.0	-50.58	344.33	2.20	-48.38
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN=C(C2CCOCC2)N=C1	REAL000000125026	0	42	0.0	-66.21	337.31	1.72	-64.49
COC(=O)C1=CC2=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC=C2N1	REAL000000125028	0	42	0.0	-52.30	347.30	4.02	-48.28
COC(=O)C1=CC2=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C2N1	REAL000000125029	0	40	0.0	-67.22	339.72	3.57	-63.65
COC(=O)C1=CC2=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C2N1	REAL000000125030	0	37	0.0	-36.09	317.59	2.96	-33.13
O=C([O-])C1(C(=O)NCC2CCC(C(F)F)CC2)C[NH2+]CCO1	REAL000000125032	0	44	0.0	-51.95	331.89	4.66	-47.29
O=C([O-])C1(C(=O)N2CCC3=C(C=CC(=O)N3)C2)C[NH2+]CCO1	REAL000000125034	0	39	0.0	-55.69	301.11	2.73	-52.95
CCOC(=O)N1C[C@H](CO)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000125036	0	45	0.0	-70.68	363.51	-0.81	-71.49
CCOC(=O)N1C[C@H](CO)[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000125037	0	42	0.0	-40.72	340.94	-1.42	-42.15
CN1C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=NC2=C1CCCC2	REAL000000125041	0	42	0.0	-54.64	324.32	6.95	-47.69
CCN1C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=NC2=C1CCCC2	REAL000000125043	0	45	0.0	-54.69	346.13	7.86	-46.83
O=C([O-])C1(C(=O)NCCOC2CCS(=O)(=O)C2)C[NH2+]CCO1	REAL000000125045	0	42	0.0	-63.02	344.79	-1.21	-64.23
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCOC1CCS(=O)(=O)C1	REAL000000125046	0	40	0.0	-72.23	337.62	-1.75	-73.98
CCOC1=CC=C(C(CO)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000125048	0	44	0.0	-61.07	355.36	1.06	-60.01
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CO)C1CCC2=CC=CC=C21	REAL000000125050	0	44	0.0	-61.04	342.80	3.04	-57.99
CC1C2=CC=C(Cl)C=C2CCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125052	0	40	0.0	-59.80	326.62	6.48	-53.32
N#CCC1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1(F)F	REAL000000125054	0	39	0.0	-54.49	306.61	4.67	-49.82
CN1N=CC2=C1N=C(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)NC2=O	REAL000000125057	0	40	0.0	-57.31	332.11	1.12	-56.19
CN1N=CC2=C1N=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])NC2=O	REAL000000125058	0	38	0.0	-70.40	324.92	0.57	-69.83
C[C@@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(C(C)(C)C)C=C1	REAL000000125060	0	50	0.0	-50.58	378.58	6.87	-43.71
C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL000000125061	0	48	0.0	-58.58	371.41	6.33	-52.24
CCCC1=NC=CN1CCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125063	0	47	0.0	-56.16	371.12	5.22	-50.94
CCCC1=[NH+]C=CN1CCCNC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000125064	1	51	0.0	-76.63	399.00	9.97	-66.66
O=C([O-])C1(C(=O)NC2=CC3=NSN=C3C=C2)C[NH2+]CCO1	REAL000000125065	0	33	0.0	-49.43	283.07	1.83	-47.60
O=C([O-])C1(C(=O)NCC2C[NH2+]CCC23CCOCC3)CNCCO1	REAL000000125068	1	51	0.0	-71.95	355.30	0.18	-71.78
C[C@@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=COC2=C(F)C=CC=C12	REAL000000125070	0	41	0.0	-51.87	336.94	4.99	-46.88
C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=COC2=C(F)C=CC=C12	REAL000000125071	0	39	0.0	-64.83	329.77	4.45	-60.38
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC(Cl)=C1)C1CC1C1=CC=CC=C1	REAL000000125073	0	50	0.0	-62.88	417.76	9.56	-53.32
[NH3+][C@@H](CC(=O)NC(C1=CC=CC(Cl)=C1)C1CC1C1=CC=CC=C1)C(=O)[O-]	REAL000000125074	0	47	0.0	-30.76	393.47	9.34	-21.42
CC1(C)C[C@H]2OCC[C@H]2CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000125076	0	49	0.0	-45.64	330.45	4.74	-40.90
C[C@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=COC2=C(F)C=CC=C12	REAL000000125078	0	41	0.0	-54.88	336.80	5.00	-49.87
C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=COC2=C(F)C=CC=C12	REAL000000125079	0	39	0.0	-66.72	329.55	4.45	-62.27
O=C([O-])C1(C(=O)N2CC3CCCC(=O)NC3C2)C[NH2+]CCO1	REAL000000125081	0	43	0.0	-51.54	318.18	1.96	-49.58
O=C([O-])C1(C(=O)N2CCC3(CCC4=CC=CC=C43)C2)C[NH2+]CCO1	REAL000000125084	0	46	0.0	-54.31	342.02	7.32	-46.99
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(CCC3=CC=CC=C32)C1	REAL000000125085	0	44	0.0	-59.34	338.94	6.75	-52.59
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=NC2=CC=CC=C2S1)C1=CC=CC=C1	REAL000000125087	0	45	0.0	-61.55	388.09	6.70	-54.86
[NH3+][C@@H](CC(=O)NC(C1=NC2=CC=CC=C2S1)C1=CC=CC=C1)C(=O)[O-]	REAL000000125088	0	42	0.0	-34.39	365.70	6.10	-28.29
O=C([O-])C1(C(=O)NCC2=CC=NN2CC(F)(F)F)C[NH2+]CCO1	REAL000000125089	0	38	0.0	-61.24	321.29	2.94	-58.30
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=NN1CC(F)(F)F	REAL000000125090	0	36	0.0	-62.47	312.71	2.59	-59.88
COC(=O)C1=CC=CC(C2=CC=CC=C2CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000125092	0	51	0.0	-57.26	414.46	7.77	-49.49
COC(=O)C1=CC=CC(C2=CC=CC=C2CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000125093	0	49	0.0	-60.80	407.45	7.22	-53.59
COC(=O)C1=CC=CC(C2=CC=CC=C2CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000125094	0	46	0.0	-36.26	384.51	6.59	-29.66
COC(=O)CC1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000125095	0	41	0.0	-50.17	328.63	3.46	-46.71
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC(Cl)=C1)C1=CC=CC=C1F	REAL000000125097	0	43	0.0	-63.09	375.12	7.82	-55.27
[NH3+][C@@H](CC(=O)NC(C1=CC=CC(Cl)=C1)C1=CC=CC=C1F)C(=O)[O-]	REAL000000125098	0	40	0.0	-36.20	352.86	7.22	-28.99
COC1=C2C=CC=CC2=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000125099	0	45	0.0	-54.28	356.07	5.13	-49.14
COC1=C2C=CC=CC2=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000125100	0	43	0.0	-62.29	348.90	4.58	-57.70
COC1=C2C=CC=CC2=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000125101	0	40	0.0	-34.01	326.12	3.99	-30.02
O=C([O-])C1(C(=O)N2CC34CCCC3(C2)C[NH+](CC2=CC=CC=C2)C4)CNCCO1	REAL000000125103	1	58	0.0	-82.71	417.77	7.97	-74.75
CS(=O)(=O)N[C@H]1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000125106	0	40	0.0	-61.99	320.42	-0.99	-62.98
O=C([O-])C1(C(=O)N2C3CCCC2CC(=O)NC3)C[NH2+]CCO1	REAL000000125108	0	43	0.0	-53.81	297.53	2.03	-51.78
COC1=CC=C(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL000000125110	0	47	0.0	-64.33	398.87	7.01	-57.32
COC1=CC=C(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL000000125111	0	44	0.0	-34.83	376.49	6.42	-28.41
CCOC(=O)C1=CC=C2CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2=C1	REAL000000125112	0	48	0.0	-55.73	384.63	6.53	-49.20
CCOC(=O)C1=CC=C2CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=C1	REAL000000125113	0	46	0.0	-64.78	377.37	6.01	-58.77
CCOC(=O)C1=CC=C2CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])CC2=C1	REAL000000125114	0	43	0.0	-37.07	354.67	5.39	-31.68
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(F)C=C1)C1=CC=CC(Cl)=C1	REAL000000125117	0	43	0.0	-62.65	375.80	7.77	-54.88
[NH3+][C@@H](CC(=O)NC(C1=CC=C(F)C=C1)C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL000000125118	0	40	0.0	-34.07	353.41	7.18	-26.89
O=C([O-])C1(C(=O)NCCCN2CCCNC2=O)C[NH2+]CCO1	REAL000000125119	0	44	0.0	-62.24	343.06	1.07	-61.16
O=C([O-])C1(C(=O)NC2=CC=CC(OCCN3CCOCC3)=C2)C[NH2+]CCO1	REAL000000125122	0	52	0.0	-52.04	398.94	2.37	-49.67
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(OCCN2CCOCC2)=C1	REAL000000125123	0	50	0.0	-65.08	391.13	1.88	-63.20
[NH3+][C@@H](CC(=O)NC1=CC=CC(OCCN2CCOCC2)=C1)C(=O)[O-]	REAL000000125124	0	47	0.0	-34.30	369.48	1.36	-32.94
C=CC[N@H+]1CCCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CC1	REAL000000125126	0	48	0.0	-84.26	353.17	10.43	-73.82
C=CC[N@@H+]1CCCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CC1	REAL000000125126	1	48	0.0	-78.00	354.42	10.51	-67.49
O=C([O-])C1(C(=O)N2C3CCCC2CC2(C3)NC(=O)NC2=O)C[NH2+]CCO1	REAL000000125127	0	48	0.0	-49.11	346.39	0.97	-48.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C2CCCC1CC1(C2)NC(=O)NC1=O	REAL000000125128	0	46	0.0	-61.38	342.12	0.43	-60.95
[NH3+][C@@H](CC(=O)N1C2CCCC1CC1(C2)NC(=O)NC1=O)C(=O)[O-]	REAL000000125129	0	43	0.0	-36.73	321.16	-0.34	-37.08
COC1=CC=CC(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL000000125131	0	47	0.0	-63.24	398.83	7.00	-56.24
COC1=CC=CC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL000000125132	0	44	0.0	-35.54	376.60	6.38	-29.15
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(F)C=C1)C1=CC=C(Cl)C=C1	REAL000000125133	0	43	0.0	-64.68	375.77	7.76	-56.91
[NH3+][C@@H](CC(=O)NC(C1=CC=C(F)C=C1)C1=CC=C(Cl)C=C1)C(=O)[O-]	REAL000000125134	0	40	0.0	-36.05	353.31	7.16	-28.90
CC1(C)C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CS1(=O)=O	REAL000000125135	0	38	0.0	-55.10	305.22	-0.72	-55.82
COCC(=O)N[C@@H]1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@H]1C1=CC=NN1C	REAL000000125137	0	53	0.0	-53.64	414.37	2.65	-50.99
COCC(=O)N[C@@H]1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C[C@H]1C1=CC=NN1C	REAL000000125138	0	51	0.0	-65.67	408.99	1.98	-63.68
COCC(=O)N[C@@H]1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C[C@H]1C1=CC=NN1C	REAL000000125139	0	48	0.0	-42.43	389.33	1.54	-40.90
CN1N=CC=C1[C@@H]1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@H]1NC(=O)C1CC1	REAL000000125140	0	53	0.0	-50.57	411.85	4.00	-46.56
CN1N=CC=C1[C@@H]1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C[C@H]1NC(=O)C1CC1	REAL000000125141	0	51	0.0	-63.93	407.92	3.32	-60.61
CN1N=CC=C1[C@@H]1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C[C@H]1NC(=O)C1CC1	REAL000000125142	0	48	0.0	-38.70	388.46	2.92	-35.78
CN1C=CC(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC=C2)=N1	REAL000000125145	0	43	0.0	-63.73	359.64	4.83	-58.91
CN1C=CC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC=C2)=N1	REAL000000125146	0	40	0.0	-35.40	333.35	4.21	-31.19
CC1=CC=CC(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC(Cl)=C2)=C1	REAL000000125148	0	46	0.0	-60.79	390.79	8.37	-52.42
CC1=CC=CC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC(Cl)=C2)=C1	REAL000000125149	0	43	0.0	-33.24	368.40	7.77	-25.48
O=C([O-])C1(C(=O)NCC2=CC=NN2C2CC2(F)F)C[NH2+]CCO1	REAL000000125151	0	39	0.0	-57.68	328.60	3.21	-54.47
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=NN1C1CC1(F)F	REAL000000125152	0	37	0.0	-68.25	321.42	2.67	-65.59
O=C([O-])C1(C(=O)NC2=CN(CC3=CC=CC=C3)N=N2)C[NH2+]CCO1	REAL000000125154	0	41	0.0	-54.31	336.46	4.80	-49.51
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(CC2=CC=CC=C2)N=N1	REAL000000125155	0	39	0.0	-67.81	329.29	4.33	-63.49
CCO[C@@H]1CCCCC[C@H]1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125157	0	48	0.0	-53.54	351.29	4.24	-49.30
O=C([O-])C1(C(=O)NC2CCCC3=NC=CC=C32)C[NH2+]CCO1	REAL000000125159	0	41	0.0	-53.52	313.18	3.56	-49.95
C[NH+]1CC23CCCC2(CN(C(=O)C2(C(=O)[O-])CNCCO2)C3)C1	REAL000000125161	1	48	0.0	-80.81	338.13	4.35	-76.46
C[NH+]1CC23CCCC2(CN(C(=O)C2CCC4(CC4C(=O)[O-])C2)C3)C1	REAL000000125162	0	52	0.0	-92.36	372.08	10.00	-82.37
COC1=CC=CC(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC(Cl)=C2)=C1	REAL000000125163	0	47	0.0	-65.88	398.89	7.01	-58.87
COC1=CC=CC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC(Cl)=C2)=C1	REAL000000125164	0	44	0.0	-35.53	376.50	6.42	-29.12
COC1=CC(Br)=CC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125165	0	39	0.0	-53.44	334.62	3.65	-49.79
COC1=CC(Br)=CC=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125166	0	37	0.0	-60.88	327.44	3.09	-57.79
COC1=CC(Br)=CC=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125167	0	34	0.0	-33.37	305.21	2.47	-30.90
O=C([O-])C1(C(=O)NCCN(CC(F)(F)F)C2CC2)C[NH2+]CCO1	REAL000000125169	0	43	0.0	-52.33	341.16	2.20	-50.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCN(CC(F)(F)F)C1CC1	REAL000000125170	0	41	0.0	-60.01	334.65	1.67	-58.33
O=C([O-])C1(C(=O)NC2C(C(F)(F)F)C2C(F)(F)F)C[NH2+]CCO1	REAL000000125172	0	35	0.0	-51.67	301.51	3.27	-48.40
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1C(C(F)(F)F)C1C(F)(F)F	REAL000000125173	0	33	0.0	-62.19	301.38	3.35	-58.83
[NH3+][C@@H](CC(=O)NC1C(C(F)(F)F)C1C(F)(F)F)C(=O)[O-]	REAL000000125174	0	30	0.0	-33.42	279.15	2.75	-30.67
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC(Cl)=C1)C1=CC=CC=C1Cl	REAL000000125179	0	43	0.0	-62.38	379.91	8.05	-54.33
[NH3+][C@@H](CC(=O)NC(C1=CC=CC(Cl)=C1)C1=CC=CC=C1Cl)C(=O)[O-]	REAL000000125180	0	40	0.0	-34.92	358.37	7.51	-27.41
O=C([O-])C1(C(=O)NCC(C2=CSC=C2)N2CCCC2)C[NH2+]CCO1	REAL000000125182	1	47	0.0	-50.75	361.59	3.07	-47.67
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(C1=CSC=C1)N1CCCC1	REAL000000125183	1	45	0.0	-61.22	364.89	2.94	-58.28
[NH3+][C@@H](CC(=O)NCC(C1=CSC=C1)N1CCCC1)C(=O)[O-]	REAL000000125184	1	42	0.0	-30.87	332.02	1.93	-28.94
O=C([O-])C1CC12CCC(C(=O)NCC(C1=CSC=C1)[NH+]1CCCC1)C2	REAL000000125185	0	51	0.0	-80.39	398.12	10.76	-69.63
CC(F)(F)C(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=CC=C1	REAL000000125186	0	44	0.0	-56.44	347.90	5.99	-50.45
CC(F)(F)C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1	REAL000000125187	0	42	0.0	-58.49	340.72	5.44	-53.05
CC(F)(F)C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1	REAL000000125188	0	39	0.0	-33.80	318.32	4.85	-28.96
O=C([O-])C1(C(=O)NC2=NC=CN2CC2=CC=C(F)C=C2)C[NH2+]CCO1	REAL000000125191	0	42	0.0	-57.75	346.85	8.67	-49.08
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NC=CN1CC1=CC=C(F)C=C1	REAL000000125192	0	40	0.0	-71.48	339.73	8.19	-63.29
[NH3+][C@@H](CC(=O)NC1=NC=CN1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL000000125193	0	37	0.0	-40.40	317.45	7.57	-32.83
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)[C@H]1C[C@H](C2=CC=CC=C2)C1	REAL000000125195	0	45	0.0	-47.20	334.45	6.98	-40.23
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC(Cl)=C1)C1=CC=CC(Cl)=C1	REAL000000125197	0	43	0.0	-62.14	386.11	8.21	-53.94
[NH3+][C@@H](CC(=O)NC(C1=CC=CC(Cl)=C1)C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL000000125198	0	40	0.0	-35.02	363.75	7.62	-27.40
COC1=CC=C(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC(Cl)=C2)C=C1	REAL000000125199	0	47	0.0	-62.40	398.88	7.01	-55.40
COC1=CC=C(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC(Cl)=C2)C=C1	REAL000000125200	0	44	0.0	-34.36	376.64	6.39	-27.97
CC1=NN(C2=CC=CC=C2)N=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125201	0	44	0.0	-59.16	359.80	4.00	-55.16
CC1=NN(C2=CC=CC=C2)N=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125202	0	42	0.0	-66.70	352.64	3.45	-63.25
CC1=NN(C2=CC=CC=C2)N=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125203	0	39	0.0	-38.02	330.39	2.84	-35.18
CN(CC1=C(Br)SC=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125205	0	35	0.0	-42.55	298.52	5.26	-37.29
CN(CC1=C(Br)SC=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125206	0	33	0.0	-55.89	296.83	4.47	-51.42
CN(CC1=C(Br)SC=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125207	0	30	0.0	-31.75	278.26	4.03	-27.72
O=C([O-])C1(C(=O)NC2=CC=C(C3=CNN=C3)C=C2)C[NH2+]CCO1	REAL000000125210	0	39	0.0	-53.65	316.17	3.47	-50.18
CC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CN=C1S(C)(=O)=O	REAL000000125212	0	40	0.0	-61.58	331.07	-0.03	-61.62
CC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CN=C1S(C)(=O)=O	REAL000000125213	0	38	0.0	-74.74	323.79	-0.49	-75.24
CC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CN=C1S(C)(=O)=O	REAL000000125214	0	35	0.0	-43.22	300.15	-1.20	-44.43
O=C([O-])C1(C(=O)NC2=CN(C3CCCCC3)N=C2)C[NH2+]CCO1	REAL000000125217	0	45	0.0	-50.72	342.89	4.50	-46.22
COC(=O)C1CCC2(CCC2)CN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125219	0	46	0.0	-66.54	341.92	6.19	-60.35
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=CC(Cl)=C1	REAL000000125221	0	43	0.0	-61.83	386.13	8.21	-53.62
[NH3+][C@@H](CC(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL000000125222	0	40	0.0	-33.80	363.90	7.59	-26.21
O=C([O-])C1(C(=O)NCC2C(F)(F)C23CCOCC3)C[NH2+]CCO1	REAL000000125223	0	43	0.0	-55.24	338.78	2.92	-52.32
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1C(F)(F)C12CCOCC2	REAL000000125224	0	41	0.0	-65.50	331.61	2.37	-63.13
CCOC1=CC=C(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)OC)C=C1	REAL000000125226	0	46	0.0	-66.56	380.70	4.45	-62.11
CCOC1=CC=C(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)OC)C=C1	REAL000000125227	0	43	0.0	-36.84	358.31	3.85	-33.00
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CCC2=CC=CC=C21	REAL000000125229	0	46	0.0	-61.96	368.12	6.58	-55.38
COC(=O)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1CCC2=CC=CC=C21	REAL000000125230	0	43	0.0	-32.14	345.74	5.98	-26.16
COC(=O)C(C)(COC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125232	0	46	0.0	-67.60	375.43	4.27	-63.33
COC(=O)C(C)(COC1=CC=CC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125233	0	43	0.0	-38.25	353.05	3.67	-34.58
CN(CC1=NN(C)C=C1Cl)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125235	0	38	0.0	-50.62	314.53	3.94	-46.68
CCN(CCOCCOC)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125237	0	45	0.0	-49.14	337.48	2.78	-46.35
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=CC(Cl)=CC=C1Cl	REAL000000125239	0	40	0.0	-59.58	345.42	7.39	-52.19
[NH3+][C@@H](CC(=O)N1CCCC1C1=CC(Cl)=CC=C1Cl)C(=O)[O-]	REAL000000125240	0	37	0.0	-30.39	326.28	6.99	-23.40
C[N@@H+]1CCC2=CC=C(NC(=O)C3(C(=O)[O-])CNCCO3)C=C2C1	REAL000000125242	1	44	0.0	-77.70	337.16	4.48	-73.22
C[N@H+]1CCC2=CC=C(NC(=O)C3(C(=O)[O-])CNCCO3)C=C2C1	REAL000000125242	1	44	0.0	-79.47	339.16	4.51	-74.96
C[N@@H+]1CCC2=CC=C(NC(=O)C3CCC4(CC4C(=O)[O-])C3)C=C2C1	REAL000000125243	0	48	0.0	-94.63	367.75	10.27	-84.36
C[N@H+]1CCC2=CC=C(NC(=O)C3CCC4(CC4C(=O)[O-])C3)C=C2C1	REAL000000125243	1	48	0.0	-92.50	369.19	10.33	-82.17
O=C([O-])C1(C(=O)NC2=CC=C(NC(=O)OCC3=CC=CC=C3)C=C2)C[NH2+]CCO1	REAL000000125244	0	50	0.0	-56.62	407.82	5.68	-50.94
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(NC(=O)OCC2=CC=CC=C2)C=C1	REAL000000125245	0	48	0.0	-68.20	400.70	5.22	-62.98
[NH3+][C@@H](CC(=O)NC1=CC=C(NC(=O)OCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL000000125246	0	45	0.0	-38.00	377.90	4.62	-33.38
O=C([O-])C1(C(=O)NCC2=NOC(C3=CC=C(Cl)C=C3)=N2)C[NH2+]CCO1	REAL000000125247	0	40	0.0	-51.32	352.67	2.75	-48.57
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(C2=CC=C(Cl)C=C2)=N1	REAL000000125248	0	38	0.0	-61.42	345.50	2.20	-59.22
[NH3+][C@@H](CC(=O)NCC1=NOC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL000000125249	0	35	0.0	-33.41	323.11	1.61	-31.80
O=C([O-])C1(C(=O)NCC2CCCCC23CCC3)C[NH2+]CCO1	REAL000000125251	0	48	0.0	-49.47	342.40	5.42	-44.06
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CC1=CC=CC=C1)CC1=CC=CN=C1	REAL000000125253	0	48	0.0	-66.23	384.83	6.57	-59.67
[NH3+][C@@H](CC(=O)NC(CC1=CC=CC=C1)CC1=CC=CN=C1)C(=O)[O-]	REAL000000125254	0	45	0.0	-30.77	357.84	6.29	-24.48
COC(=O)[C@H](CC1=CC=C(F)C=C1F)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125256	0	44	0.0	-57.88	371.36	5.61	-52.27
COC(=O)[C@H](CC1=CC=C(F)C=C1F)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125257	0	42	0.0	-68.20	365.36	5.12	-63.08
COC(=O)[C@H](CC1=CC=C(F)C=C1F)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125258	0	39	0.0	-37.78	342.98	4.53	-33.25
CC1=CC=C(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC(Cl)=C2)C=C1	REAL000000125260	0	46	0.0	-62.55	390.79	8.36	-54.18
CC1=CC=C(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC(Cl)=C2)C=C1	REAL000000125261	0	43	0.0	-34.08	368.49	7.74	-26.33
COC1=CC=CC=C1C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC(Cl)=C1	REAL000000125263	0	47	0.0	-62.06	397.98	7.15	-54.90
COC1=CC=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC(Cl)=C1	REAL000000125264	0	44	0.0	-34.28	375.58	6.57	-27.71
CC1(C)CCC2(CCC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)O2)CC1	REAL000000125265	0	55	0.0	-47.89	397.00	5.28	-42.61
CC1(C)CCC2(CCC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])O2)CC1	REAL000000125266	0	53	0.0	-60.82	389.83	4.72	-56.10
CC1(C)CCC2(CCC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])O2)CC1	REAL000000125267	0	50	0.0	-31.84	367.44	4.13	-27.71
CCOC(=O)CC1=CC=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000125269	0	47	0.0	-55.07	383.73	6.02	-49.06
CCOC(=O)CC1=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000125270	0	45	0.0	-63.99	376.53	5.47	-58.52
CCOC(=O)CC1=CC=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000125271	0	42	0.0	-36.12	354.29	4.86	-31.26
CN(CC1=CC=C(CN2C=CN=C2)C=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125273	0	48	0.0	-59.11	377.69	8.97	-50.13
CN(CC1=CC=C(CN2C=CN=C2)C=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125274	0	46	0.0	-63.75	374.27	8.32	-55.43
CN(CC1=CC=C(CN2C=CN=C2)C=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125275	0	43	0.0	-38.24	355.76	7.92	-30.32
O=C([O-])C1(C(=O)NCC2=NOC3=C2CCCCC3)C[NH2+]CCO1	REAL000000125278	0	44	0.0	-48.64	337.29	4.19	-44.45
CSC1=CC=C(Br)C=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125281	0	34	0.0	-61.03	310.29	4.77	-56.26
CSC1=CC=C(Br)C=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125282	0	31	0.0	-31.87	287.90	4.18	-27.69
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(OC2=CC=C(Br)C=C2)CC1	REAL000000125284	0	44	0.0	-59.62	360.27	6.15	-53.46
[NH3+][C@@H](CC(=O)N1CCC(OC2=CC=C(Br)C=C2)CC1)C(=O)[O-]	REAL000000125285	0	41	0.0	-32.41	340.69	5.73	-26.68
O=C([O-])C1(C(=O)N2CCN(C3CCOCC3)C(=O)C2)C[NH2+]CCO1	REAL000000125286	0	47	0.0	-59.53	342.27	2.79	-56.74
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C2CCOCC2)C(=O)C1	REAL000000125287	0	45	0.0	-64.23	337.57	2.18	-62.05
COC(=O)C1=C(Br)C=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1OC	REAL000000125289	0	40	0.0	-72.30	357.23	3.66	-68.64
COC(=O)C1=C(Br)C=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1OC	REAL000000125290	0	37	0.0	-40.85	334.83	3.07	-37.78
COC(=O)CCC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125291	0	47	0.0	-58.86	376.26	5.93	-52.94
COC(=O)CCC1=CC=CC=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125292	0	45	0.0	-65.53	369.14	5.37	-60.15
COC(=O)CCC1=CC=CC=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125293	0	42	0.0	-35.60	346.66	4.80	-30.81
COCCC1(C(=O)OC)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000125295	0	51	0.0	-55.16	371.71	4.29	-50.87
COCCC1(C(=O)OC)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000125296	0	49	0.0	-65.24	366.17	3.69	-61.55
COCCC1(C(=O)OC)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000125297	0	46	0.0	-35.01	346.97	3.25	-31.76
CC(C)N1C=CN=C1CN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125299	0	44	0.0	-48.53	332.99	5.47	-43.06
O=C([O-])C1(C(=O)N2C[C@@H](C3=CC=CC=C3)[C@H](O)C2)C[NH2+]CCO1	REAL000000125301	0	43	0.0	-57.38	332.45	3.14	-54.24
O=C([O-])C1(C(=O)NC2CCCN(C3=CC=C(F)C=C3F)C2=O)C[NH2+]CCO1	REAL000000125303	0	46	0.0	-47.25	375.39	5.18	-42.06
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCN(C2=CC=C(F)C=C2F)C1=O	REAL000000125304	0	44	0.0	-71.81	368.18	4.67	-67.14
[NH3+][C@@H](CC(=O)NC1CCCN(C2=CC=C(F)C=C2F)C1=O)C(=O)[O-]	REAL000000125305	0	41	0.0	-41.55	345.89	4.08	-37.47
O=C([O-])C1(C(=O)N2CCC(N3C(=O)CCC3=O)CC2)C[NH2+]CCO1	REAL000000125308	0	45	0.0	-59.16	338.08	3.94	-55.22
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(N2C(=O)CCC2=O)CC1	REAL000000125309	0	43	0.0	-63.20	332.70	3.34	-59.87
O=C([O-])C1(C(=O)N2CCC(O)(C3=NNC=C3)C2)C[NH2+]CCO1	REAL000000125312	0	40	0.0	-58.91	313.38	-0.34	-59.25
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCNC(=O)C1C1=CC=CC=C1	REAL000000125314	0	44	0.0	-62.05	330.14	3.28	-58.78
[NH3+][C@@H](CC(=O)N1CCCNC(=O)C1C1=CC=CC=C1)C(=O)[O-]	REAL000000125315	0	41	0.0	-37.89	310.34	2.84	-35.04
CC1=C(Br)C=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(=O)N1	REAL000000125317	0	35	0.0	-62.51	304.03	2.63	-59.89
CC1=C(Br)C=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N1	REAL000000125318	0	33	0.0	-61.16	297.19	1.90	-59.25
CC1=C(Br)C=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)N1	REAL000000125319	0	30	0.0	-38.28	274.38	1.53	-36.75
CC1(C)NCC2=C1N=C(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)S2	REAL000000125321	0	40	0.0	-50.65	325.14	0.90	-49.75
O=C([O-])C1(C(=O)N2CCN(C3=C4C=CSC4=CC=C3)CC2)C[NH2+]CCO1	REAL000000125322	0	47	0.0	-49.86	361.33	6.05	-43.81
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C2=C3C=CSC3=CC=C2)CC1	REAL000000125323	0	45	0.0	-60.58	362.01	5.65	-54.93
[NH3+][C@@H](CC(=O)N1CCN(C2=C3C=CSC3=CC=C2)CC1)C(=O)[O-]	REAL000000125324	0	42	0.0	-32.59	342.74	5.23	-27.37
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=COC=C1)C1=CC=CC=C1	REAL000000125326	0	40	0.0	-61.99	335.45	5.04	-56.96
COCCOCCOCC(O)CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125328	0	50	0.0	-55.38	401.74	-1.83	-57.21
COCCOCCOCC(O)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125329	0	48	0.0	-65.56	394.55	-2.38	-67.93
COCCOCCOCC(O)CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125330	0	45	0.0	-37.35	372.06	-3.04	-40.39
CC(C)(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)OCC(F)(F)F	REAL000000125332	0	41	0.0	-48.66	331.21	2.46	-46.20
CC(C)(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])OCC(F)(F)F	REAL000000125333	0	39	0.0	-64.32	324.02	1.90	-62.41
CC1CN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CC[N@@H+]1C1CC1	REAL000000125335	1	48	0.0	-75.20	345.41	9.84	-65.36
CC1CN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CC[N@H+]1C1CC1	REAL000000125335	1	48	0.0	-77.26	350.33	9.94	-67.32
CC1(C)CC2(CO1)CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CCO2	REAL000000125336	0	47	0.0	-51.49	341.23	2.74	-48.75
CC1(C)CC2(CO1)CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCO2	REAL000000125337	0	45	0.0	-62.56	336.04	2.13	-60.42
COC(=O)C[C@@H]1C[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1(C)C	REAL000000125340	0	47	0.0	-54.95	361.57	4.63	-50.33
COC(=O)C[C@@H]1C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1(C)C	REAL000000125341	0	45	0.0	-63.34	354.61	4.09	-59.26
CS(=O)(=O)[C@H]1CC[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000125343	0	44	0.0	-62.49	342.18	1.14	-61.35
CS(=O)(=O)[C@H]1CC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000125344	0	42	0.0	-69.01	334.83	0.59	-68.42
COCC1=NN=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)S1	REAL000000125346	0	34	0.0	-53.05	295.92	0.67	-52.37
O=C([O-])C1(C(=O)NC2CCCC34OCCC3CC24)C[NH2+]CCO1	REAL000000125348	0	47	0.0	-53.73	343.55	3.83	-49.89
C=CCN(CC1=CC=C(Br)C=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125351	0	40	0.0	-55.01	340.21	6.98	-48.03
C=CCN(CC1=CC=C(Br)C=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125352	0	37	0.0	-31.26	327.70	6.79	-24.47
O=C([O-])C1(C(=O)NC2=CC=C(Br)C3=C2CCCC3)C[NH2+]CCO1	REAL000000125354	0	42	0.0	-48.88	336.19	6.68	-42.20
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(Br)C2=C1CCCC2	REAL000000125355	0	40	0.0	-61.95	328.93	6.22	-55.73
[NH3+][C@@H](CC(=O)NC1=CC=C(Br)C2=C1CCCC2)C(=O)[O-]	REAL000000125356	0	37	0.0	-32.89	306.54	5.63	-27.26
CC(C)(C)C1=CN=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000125358	0	43	0.0	-48.82	330.34	4.04	-44.79
O=C([O-])C1(C(=O)NCC2=CC=C(Cl)C(F)=C2)C[NH2+]CCO1	REAL000000125360	0	35	0.0	-54.42	307.48	4.23	-50.19
O=C([O-])C1(C(=O)N2CCN3C(=NN=C3C(F)(F)Cl)C2)C[NH2+]CCO1	REAL000000125362	0	38	0.0	-55.68	320.14	4.73	-50.95
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN2C(=NN=C2C(F)(F)Cl)C1	REAL000000125363	0	36	0.0	-65.33	315.31	4.20	-61.13
[NH3+][C@@H](CC(=O)N1CCN2C(=NN=C2C(F)(F)Cl)C1)C(=O)[O-]	REAL000000125364	0	33	0.0	-38.44	292.86	3.66	-34.78
CCC(CCC(=O)OC)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125366	0	43	0.0	-55.13	333.97	3.80	-51.33
CC(C)CC(=O)N1CCCC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000125368	0	51	0.0	-61.03	381.15	4.35	-56.68
CC(C)CC(=O)N1CCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000125369	0	49	0.0	-62.72	373.95	3.81	-58.91
O=C([O-])C1(C(=O)NCC2=CSC(Cl)=C2)C[NH2+]CCO1	REAL000000125371	0	32	0.0	-51.95	291.91	3.24	-48.71
COC1=CC(C)=NC(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL000000125373	0	43	0.0	-53.08	350.37	0.73	-52.36
O=C([O-])C1(C(=O)N2CCC3(COC4=CC=CC=C43)CC2)C[NH2+]CCO1	REAL000000125375	0	47	0.0	-49.99	346.68	5.93	-44.06
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(COC3=CC=CC=C32)CC1	REAL000000125376	0	45	0.0	-62.57	341.02	5.41	-57.16
[NH3+][C@@H](CC(=O)N1CCC2(COC3=CC=CC=C32)CC1)C(=O)[O-]	REAL000000125377	0	42	0.0	-33.55	321.61	4.99	-28.56
CC1=CC(C)=C([C@@H](C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(C)=C1	REAL000000125379	0	47	0.0	-51.68	347.73	6.52	-45.16
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=CC(F)=CC(F)=C1	REAL000000125381	0	40	0.0	-59.17	328.81	6.57	-52.60
COC1=CC=C(C)C(C2CCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000125383	0	47	0.0	-63.41	361.04	6.29	-57.12
COC1=CC=C(C)C(C2CCCN2C(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000125384	0	44	0.0	-34.84	341.29	5.80	-29.04
O=C([O-])C1(C(=O)NCCC2=CC=NC=C2Br)C[NH2+]CCO1	REAL000000125386	0	37	0.0	-54.27	318.04	3.13	-51.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=CC=NC=C1Br	REAL000000125387	0	35	0.0	-64.34	310.78	2.58	-61.75
[NH3+][C@@H](CC(=O)NCCC1=CC=NC=C1Br)C(=O)[O-]	REAL000000125388	0	32	0.0	-35.76	288.59	1.97	-33.79
O=C([O-])C1(C(=O)NCC[C@@H](O)C2=CC=CC=C2)C[NH2+]CCO1	REAL000000125390	0	42	0.0	-52.49	335.20	2.10	-50.40
O=C([O-])C1(C(=O)NCC2(CO)CC3C=CC2C3)C[NH2+]CCO1	REAL000000125392	0	44	0.0	-50.10	325.64	2.23	-47.87
O=C([O-])C1(C(=O)N=S2(=O)CCCC3(CCC[NH2+]3)C2)CNCCO1	REAL000000125394	0	46	0.0	-91.54	337.46	1.37	-90.17
N[C@@H](CCC(=O)[O-])C(=O)N=S1(=O)CCCC2(CCC[NH2+]2)C1	REAL000000125395	0	44	0.0	-84.27	339.49	1.72	-82.55
CN1C=C(C2=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)C=N1	REAL000000125406	0	43	0.0	-65.67	357.84	4.42	-61.25
CN1C=C(C2=CC=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2)C=N1	REAL000000125407	0	40	0.0	-37.42	335.60	3.81	-33.62
O=C([O-])C1(C(=O)NCC2(O)CCC3=CC=CC=C3C2)C[NH2+]CCO1	REAL000000125410	0	46	0.0	-52.69	351.90	3.28	-49.42
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(O)CCC2=CC=CC=C2C1	REAL000000125411	0	44	0.0	-64.27	344.77	2.71	-61.56
CC(C)C(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)OCCO	REAL000000125413	0	45	0.0	-50.47	345.96	-0.20	-50.67
O=C([O-])C1(C(=O)N2CCCCC3(CCCCC3)C2)C[NH2+]CCO1	REAL000000125415	0	51	0.0	-46.49	330.93	6.81	-39.67
CC1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC1(F)F	REAL000000125417	0	41	0.0	-46.92	294.34	5.11	-41.81
CC1(C)C(C[NH3+])CCS1(=O)=NC(=O)C1(C(=O)[O-])CNCCO1	REAL000000125419	0	45	0.0	-118.43	349.41	-0.78	-119.21
C[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125426	0	38	0.0	-52.49	300.51	4.58	-47.91
CC1CC(C2CCCCC2)CN1C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125428	0	51	0.0	-52.35	360.00	7.33	-45.02
COC(=O)C(CC1CCOC1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125430	0	45	0.0	-47.90	346.83	2.41	-45.49
COC(=O)C(CC1CCOC1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125431	0	43	0.0	-67.69	342.62	1.96	-65.73
COC(=O)C(CC1=CC=CC(Br)=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125433	0	42	0.0	-61.27	372.71	5.74	-55.53
COC(=O)C(CC1=CC=CC(Br)=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125434	0	39	0.0	-34.17	350.32	5.15	-29.02
O=C([O-])C1(C(=O)NCCCC2=C3C=CC=CC3=NC=C2)C[NH2+]CCO1	REAL000000125435	0	46	0.0	-55.61	365.83	5.48	-50.13
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCC1=C2C=CC=CC2=NC=C1	REAL000000125436	0	44	0.0	-65.45	358.65	4.93	-60.53
[NH3+][C@@H](CC(=O)NCCCC1=C2C=CC=CC2=NC=C1)C(=O)[O-]	REAL000000125437	0	41	0.0	-37.59	336.26	4.34	-33.25
CC(C)(C)C(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)OCCO	REAL000000125439	0	48	0.0	-56.19	362.65	0.15	-56.04
O=C([O-])C1(C(=O)NC2=CNC3=CC(Br)=CC=C23)C[NH2+]CCO1	REAL000000125442	0	36	0.0	-49.80	311.31	4.15	-45.65
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CNC2=CC(Br)=CC=C12	REAL000000125443	0	34	0.0	-62.88	304.14	3.68	-59.20
[NH3+][C@@H](CC(=O)NC1=CNC2=CC(Br)=CC=C12)C(=O)[O-]	REAL000000125444	0	31	0.0	-33.81	281.76	3.08	-30.72
O=C([O-])C1(C(=O)NC2=NN(CC3=CC=C(F)C=C3)C=C2)C[NH2+]CCO1	REAL000000125446	0	42	0.0	-54.82	348.69	6.15	-48.67
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NN(CC2=CC=C(F)C=C2)C=C1	REAL000000125447	0	40	0.0	-66.14	341.52	5.68	-60.46
[NH3+][C@@H](CC(=O)NC1=NN(CC2=CC=C(F)C=C2)C=C1)C(=O)[O-]	REAL000000125448	0	37	0.0	-37.15	319.13	5.09	-32.06
O=C([O-])C1(C(=O)N[C@@H]2C[C@H]2C2=CC=C(C(F)(F)F)C=C2)C[NH2+]CCO1	REAL000000125450	0	42	0.0	-52.38	351.26	6.09	-46.29
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1C[C@H]1C1=CC=C(C(F)(F)F)C=C1	REAL000000125451	0	40	0.0	-62.44	344.06	5.55	-56.89
[NH3+][C@@H](CC(=O)N[C@@H]1C[C@H]1C1=CC=C(C(F)(F)F)C=C1)C(=O)[O-]	REAL000000125452	0	37	0.0	-34.05	321.69	4.96	-29.09
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CCO)C1=CC=C(F)C=C1F	REAL000000125455	0	40	0.0	-64.47	340.44	2.10	-62.38
[NH3+][C@@H](CC(=O)NC(CCO)C1=CC=C(F)C=C1F)C(=O)[O-]	REAL000000125456	0	37	0.0	-35.97	318.08	1.47	-34.50
CC(C)(C)CC(CO)CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125458	0	47	0.0	-50.34	344.01	1.71	-48.62
O=C([O-])C1(C(=O)NC[C@]2(CO)C[C@H](OCC3=CC=CC=C3)C2)C[NH2+]CCO1	REAL000000125460	0	53	0.0	-52.72	416.85	3.02	-49.70
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC[C@@]1(CO)C[C@@H](OCC2=CC=CC=C2)C1	REAL000000125461	0	51	0.0	-64.32	409.49	2.46	-61.86
[NH3+][C@@H](CC(=O)NC[C@@]1(CO)C[C@@H](OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL000000125462	0	48	0.0	-35.42	387.08	1.86	-33.56
O=C([O-])C1(C(=O)N[C@H]2C3=CC=CC=C3OC[C@@H]2O)C[NH2+]CCO1	REAL000000125464	0	41	0.0	-50.84	320.04	0.95	-49.89
O=C([O-])C1(C(=O)N[C@H]2C3=CC=CC=C3OC[C@H]2O)C[NH2+]CCO1	REAL000000125466	0	41	0.0	-52.64	319.93	0.47	-52.17
O=C([O-])C1(C(=O)NCCCOC2=CC=CC=N2)C[NH2+]CCO1	REAL000000125468	0	41	0.0	-53.27	333.85	1.48	-51.78
CC1=NN(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)=C1I	REAL000000125470	0	39	0.0	-63.69	347.49	3.22	-60.48
CC1=NN(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])C(C)=C1I	REAL000000125471	0	36	0.0	-37.82	325.24	2.60	-35.22
O=C([O-])C1(C(=O)N[C@H]2CCCC3=CC=CC=C32)C[NH2+]CCO1	REAL000000125474	0	42	0.0	-53.53	318.03	5.37	-48.15
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](C1=CC=C(F)C=C1)C(F)F	REAL000000125476	0	36	0.0	-63.85	312.55	4.26	-59.58
COCCOC1=CC=NC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000125478	0	45	0.0	-53.69	365.07	1.36	-52.33
COCCOC1=CC=NC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000125479	0	43	0.0	-62.91	357.91	0.81	-62.10
O=C([O-])C1(C(=O)NC2CCC3(CC[NH2+]C3)CC2)CNCCO1	REAL000000125481	1	47	0.0	-80.78	342.88	1.72	-79.06
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](C1=CC=C(F)C=C1)C(F)F	REAL000000125482	0	36	0.0	-61.49	309.93	4.24	-57.25
COC1=CC=C(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(F)F)C=C1	REAL000000125484	0	40	0.0	-63.85	333.49	3.54	-60.31
COC1=CC=C(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C(F)F)C=C1	REAL000000125485	0	37	0.0	-35.94	313.33	2.86	-33.08
C[NH+](C)[C@@H]1COC[C@H]1CNC(=O)C1(C(=O)[O-])CNCCO1	REAL000000125487	1	44	0.0	-66.25	332.52	0.78	-65.47
C[NH+](C)[C@@H]1COC[C@H]1CNC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000125488	0	48	0.0	-79.09	361.50	6.24	-72.85
COC1=CC(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1O	REAL000000125491	0	43	0.0	-54.58	346.67	1.60	-52.98
O=C([O-])C1(C(=O)N2CCC3(CCOCC3)CC2)C[NH2+]CCO1	REAL000000125493	0	46	0.0	-48.57	318.59	3.78	-44.79
O=C([O-])C1(C(=O)N2CCCOC(C3=CC=CC=C3)C2)C[NH2+]CCO1	REAL000000125495	0	46	0.0	-48.92	345.16	6.62	-42.31
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCOC(C2=CC=CC=C2)C1	REAL000000125496	0	44	0.0	-59.81	338.13	5.95	-53.86
O=C([O-])C1(C(=O)N2CCCC(CCO)CC2)C[NH2+]CCO1	REAL000000125499	0	45	0.0	-49.68	315.81	2.36	-47.32
CC1=CC=NC(C2=NNC(C(C)NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=N2)=C1	REAL000000125501	0	46	0.0	-56.72	377.07	3.30	-53.42
CC1=CC=NC(C2=NNC(C(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=N2)=C1	REAL000000125502	0	44	0.0	-65.33	369.90	2.76	-62.57
CC1=CC=NC(C2=NNC(C(C)NC(=O)C[C@H]([NH3+])C(=O)[O-])=N2)=C1	REAL000000125503	0	41	0.0	-38.14	347.52	2.17	-35.97
O=C([O-])C1(C(=O)N2C3C=C(C4=CC=CC=C4)CC2CC3)C[NH2+]CCO1	REAL000000125505	0	47	0.0	-55.21	357.24	8.58	-46.63
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C2C=C(C3=CC=CC=C3)CC1CC2	REAL000000125506	0	45	0.0	-56.94	352.62	7.85	-49.09
[NH3+][C@@H](CC(=O)N1C2C=C(C3=CC=CC=C3)CC1CC2)C(=O)[O-]	REAL000000125507	0	42	0.0	-30.33	332.67	7.40	-22.94
CN1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC12CCOC2	REAL000000125510	0	45	0.0	-50.44	312.93	0.87	-49.56
CN1CCN(C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C2=CC=C(F)C=C2)CC1	REAL000000125514	1	55	0.0	-52.38	411.00	2.50	-49.88
CN1CCN(C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=C(F)C=C2)CC1	REAL000000125515	1	53	0.0	-59.74	410.69	2.49	-57.25
CN1CCN(C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=C(F)C=C2)CC1	REAL000000125516	1	50	0.0	-33.07	388.43	1.88	-31.19
O=C([O-])C1(C(=O)NC2CC3(C2)NC(=O)NC3=O)C[NH2+]CCO1	REAL000000125517	0	38	0.0	-57.01	310.26	-2.88	-59.89
C[N@@H+]1CC(NC(=O)C2CCC3(CC3C(=O)[O-])C2)CC12CCC2	REAL000000125519	0	48	0.0	-76.73	357.15	8.36	-68.37
C[N@H+]1CC(NC(=O)C2CCC3(CC3C(=O)[O-])C2)CC12CCC2	REAL000000125519	1	48	0.0	-71.44	357.35	8.35	-63.08
O=C(CCCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)NC1=CC=CC=C1	REAL000000125520	0	51	0.0	-58.11	404.67	5.08	-53.03
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCCCC(=O)NC1=CC=CC=C1	REAL000000125521	0	49	0.0	-67.01	397.49	4.52	-62.49
[NH3+][C@@H](CC(=O)NCCCCCC(=O)NC1=CC=CC=C1)C(=O)[O-]	REAL000000125522	0	46	0.0	-38.75	374.44	3.94	-34.81
C[NH+](C)CCCCCCNC(=O)C1(C(=O)[O-])CNCCO1	REAL000000125524	1	48	0.0	-71.18	367.88	3.82	-67.36
C[NH+](C)CCCCCCNC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000125525	0	52	0.0	-81.85	397.75	9.54	-72.31
O=C([O-])C1(C(=O)NCC2=CN=C(C3=CC=CC=C3)C=N2)C[NH2+]CCO1	REAL000000125526	0	43	0.0	-52.31	351.58	3.61	-48.70
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CN=C(C2=CC=CC=C2)C=N1	REAL000000125527	0	41	0.0	-62.86	344.41	3.07	-59.79
[NH3+][C@@H](CC(=O)NCC1=CN=C(C2=CC=CC=C2)C=N1)C(=O)[O-]	REAL000000125528	0	38	0.0	-34.91	322.03	2.47	-32.44
O=C([O-])C1(C(=O)NC2C[N@H+](CC3=CC=CC=C3)C3(CCCC3)C2)CNCCO1	REAL000000125530	1	57	0.0	-56.32	414.94	6.61	-49.71
O=C([O-])C1(C(=O)NC2C[N@@H+](CC3=CC=CC=C3)C3(CCCC3)C2)CNCCO1	REAL000000125530	1	57	0.0	-62.02	418.42	6.69	-55.33
O=C([O-])C1CC12CCC(C(=O)NC1C[N@H+](CC3=CC=CC=C3)C3(CCCC3)C1)C2	REAL000000125533	0	61	0.0	-68.14	445.28	12.33	-55.81
O=C([O-])C1CC12CCC(C(=O)NC1C[N@@H+](CC3=CC=CC=C3)C3(CCCC3)C1)C2	REAL000000125533	1	61	0.0	-72.09	446.16	12.38	-59.71
CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C(O)C1CCCCC1	REAL000000125534	0	48	0.0	-49.64	351.89	2.85	-46.79
CN(C)C(=O)CCCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125536	0	47	0.0	-57.26	366.50	3.31	-53.96
CC1=NC2=CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC=C2N1	REAL000000125538	0	41	0.0	-60.56	332.57	3.17	-57.39
CC1=NC2=CC=C(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2N1	REAL000000125538	1	41	0.0	-57.80	332.59	3.18	-54.62
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)OCC1=CC=CC=C1	REAL000000125540	0	51	0.0	-62.86	405.28	7.18	-55.68
CC[C@H](C)[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)OCC1=CC=CC=C1	REAL000000125541	0	48	0.0	-33.66	380.58	6.54	-27.12
COC(=O)C1=C2CCCCN2N=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125543	0	48	0.0	-55.15	386.04	3.73	-51.42
COC(=O)C1=C2CCCCN2N=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125544	0	46	0.0	-65.43	378.90	3.17	-62.27
COC(=O)C1=C2CCCCN2N=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125545	0	43	0.0	-35.95	356.51	2.58	-33.38
COC(=O)[C@H]1C[C@@](CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)(OC)C1	REAL000000125547	0	45	0.0	-53.09	355.97	2.24	-50.85
COC(=O)[C@H]1C[C@@](CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(OC)C1	REAL000000125548	0	43	0.0	-63.94	348.89	1.61	-62.34
CCOC(=O)C12CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(C1)OC2C	REAL000000125550	0	49	0.0	-55.83	386.23	3.52	-52.30
CCOC(=O)C12CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)OC2C	REAL000000125551	0	47	0.0	-64.54	379.06	2.97	-61.57
CCOC(=O)C12CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)OC2C	REAL000000125552	0	44	0.0	-35.92	356.56	2.40	-33.52
O=C([O-])C1(C(=O)NC2CCCC2C2=CC=C(Br)C=C2)C[NH2+]CCO1	REAL000000125554	0	45	0.0	-52.37	361.14	7.18	-45.19
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCC1C1=CC=C(Br)C=C1	REAL000000125555	0	43	0.0	-54.78	355.28	6.89	-47.89
[NH3+][C@@H](CC(=O)NC1CCCC1C1=CC=C(Br)C=C1)C(=O)[O-]	REAL000000125556	0	40	0.0	-33.09	337.40	5.74	-27.35
O=C([O-])C1(C(=O)NCC2CCC3C(CC2)C3(F)F)C[NH2+]CCO1	REAL000000125557	0	45	0.0	-50.55	340.41	5.41	-45.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1CCC2C(CC1)C2(F)F	REAL000000125558	0	43	0.0	-61.66	333.21	4.87	-56.79
CN1N=C(C2=CC=CC=C2)C=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125560	0	45	0.0	-56.23	364.97	4.81	-51.42
CN1N=C(C2=CC=CC=C2)C=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125561	0	43	0.0	-66.11	358.79	4.27	-61.84
CN1N=C(C2=CC=CC=C2)C=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125562	0	40	0.0	-37.38	335.01	3.65	-33.73
CN1CC2(COCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])COC1=O	REAL000000125564	0	43	0.0	-60.46	318.84	2.30	-58.17
CN1CC2(COCCN2C(=O)C[C@H]([NH3+])C(=O)[O-])COC1=O	REAL000000125565	0	40	0.0	-32.81	301.64	1.14	-31.67
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOCC12CNC(=O)OC2	REAL000000125567	0	40	0.0	-70.20	303.20	-0.46	-70.67
CC(C)N(CC1=CC=C(F)C=C1F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125569	0	42	0.0	-62.29	327.58	6.22	-56.07
CC(C)N(CC1=CC=C(F)C=C1F)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125570	0	39	0.0	-34.19	310.35	5.88	-28.31
CC(C)CN(CC1=CC=C(F)C=C1F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125572	0	45	0.0	-56.28	349.38	6.93	-49.35
CC(C)CN(CC1=CC=C(F)C=C1F)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125573	0	42	0.0	-30.85	338.68	6.90	-23.95
CCCCN(CC1=CC=C(F)C=C1F)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125575	0	47	0.0	-50.34	357.82	7.87	-42.47
CCCCN(CC1=CC=C(F)C=C1F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125576	0	45	0.0	-61.18	363.33	7.68	-53.50
CCCCN(CC1=CC=C(F)C=C1F)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125577	0	42	0.0	-34.47	344.06	7.23	-27.24
O=C([O-])C1(C(=O)NC2CCNC3=CC=CC=C32)C[NH2+]CCO1	REAL000000125579	0	41	0.0	-55.11	313.86	2.87	-52.23
COC(=O)C1=CC=C2C=CC=C(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=C1	REAL000000125580	0	47	0.0	-64.16	382.45	6.41	-57.76
COC(=O)C1=CC=C2C=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=C1	REAL000000125581	0	45	0.0	-68.24	375.28	5.86	-62.38
COC(=O)C1=CC=C2C=CC=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C2=C1	REAL000000125582	0	42	0.0	-37.67	352.89	5.27	-32.40
COC(=O)C1=CN=C2CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCN12	REAL000000125584	0	48	0.0	-59.59	379.57	4.47	-55.12
COC(=O)C1=CN=C2CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN12	REAL000000125585	0	46	0.0	-70.20	372.39	3.93	-66.28
COC(=O)C1=CN=C2CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])CCN12	REAL000000125586	0	43	0.0	-40.70	350.01	3.34	-37.36
CCOC(=O)C1=C(C)N=C(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)S1	REAL000000125588	0	46	0.0	-51.96	386.90	3.80	-48.15
CCOC(=O)C1=C(C)N=C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])S1	REAL000000125589	0	44	0.0	-65.04	379.73	3.25	-61.79
CCOC(=O)C1=C(C)N=C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])S1	REAL000000125590	0	41	0.0	-37.39	357.49	2.64	-34.75
COC(=O)[C@H]1C[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1(C)C	REAL000000125592	0	44	0.0	-53.26	337.71	3.85	-49.40
COC(=O)C1(C)CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000125594	0	41	0.0	-50.69	325.99	3.24	-47.45
O=C([O-])C1(C(=O)NCC2CN(C3=CC=CC=C3)C(=O)O2)C[NH2+]CCO1	REAL000000125596	0	44	0.0	-68.03	353.10	3.83	-64.19
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1CN(C2=CC=CC=C2)C(=O)O1	REAL000000125597	0	42	0.0	-75.62	345.96	3.27	-72.35
[NH3+][C@@H](CC(=O)NCC1CN(C2=CC=CC=C2)C(=O)O1)C(=O)[O-]	REAL000000125598	0	39	0.0	-44.74	323.15	2.68	-42.07
CC1=CN=C(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)N=C1C	REAL000000125600	0	42	0.0	-53.77	336.06	2.83	-50.94
O=C([O-])C1(C(=O)NCCCCC2=CNN=C2C(F)(F)F)C[NH2+]CCO1	REAL000000125602	0	44	0.0	-53.73	363.57	3.24	-50.48
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCCC1=CNN=C1C(F)(F)F	REAL000000125603	0	42	0.0	-64.54	356.41	2.70	-61.84
[NH3+][C@@H](CC(=O)NCCCCC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL000000125604	0	39	0.0	-37.75	334.16	2.08	-35.67
COC(=O)C1=CC=CC(C2=CC=CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=C2)=C1	REAL000000125608	0	51	0.0	-54.97	413.88	7.75	-47.21
COC(=O)C1=CC=CC(C2=CC=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C2)=C1	REAL000000125609	0	49	0.0	-64.80	406.70	7.20	-57.60
COC(=O)C1=CC=CC(C2=CC=CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C2)=C1	REAL000000125610	0	46	0.0	-37.11	383.92	6.59	-30.52
COC(=O)C1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC12CCOCC2	REAL000000125611	0	49	0.0	-52.81	376.42	3.57	-49.24
COC(=O)C1(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC12CCOCC2	REAL000000125612	0	47	0.0	-61.30	370.81	3.06	-58.24
COC(=O)C1(CNC(=O)C[C@H]([NH3+])C(=O)[O-])CC12CCOCC2	REAL000000125613	0	44	0.0	-36.97	346.14	2.38	-34.58
COC(=O)C(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC(C)(C)C	REAL000000125615	0	49	0.0	-58.57	367.31	4.42	-54.14
COC(=O)C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC(C)(C)C	REAL000000125616	0	47	0.0	-64.65	341.87	4.47	-60.18
COC(=O)C1=CC=CC=C1[C@H]1C[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000125618	0	48	0.0	-55.11	378.67	6.12	-48.99
COC(=O)C1=CC=CC=C1[C@H]1C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000125619	0	46	0.0	-61.75	370.41	5.56	-56.19
COC(=O)C1=CC=CC=C1[C@H]1C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000125620	0	43	0.0	-34.24	347.92	4.97	-29.27
O=C([O-])C1(C(=O)NCCCC2=CNN=C2C(F)(F)F)C[NH2+]CCO1	REAL000000125622	0	41	0.0	-59.44	342.08	2.46	-56.98
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCC1=CNN=C1C(F)(F)F	REAL000000125623	0	39	0.0	-67.57	334.90	1.91	-65.66
[NH3+][C@@H](CC(=O)NCCCC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL000000125624	0	36	0.0	-38.54	312.48	1.31	-37.22
COC(=O)C1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC2CCC1C2	REAL000000125627	0	48	0.0	-56.70	359.54	4.96	-51.74
COC(=O)C1(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2CCC1C2	REAL000000125628	0	46	0.0	-59.93	351.98	4.31	-55.62
C[C@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(Br)C=C1	REAL000000125630	0	38	0.0	-50.77	323.71	5.15	-45.62
C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(Br)C=C1	REAL000000125631	0	36	0.0	-61.76	316.54	4.61	-57.15
C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(Br)C=C1	REAL000000125632	0	33	0.0	-32.78	294.16	4.02	-28.76
COC(=O)[C@]12CCC[C@H]1N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2	REAL000000125635	0	46	0.0	-59.54	341.32	5.01	-54.53
COC(=O)C[C@@H]1CC2=CC=CC=C2CN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125638	0	46	0.0	-64.78	356.71	6.44	-58.34
COC(=O)C[C@@H]1CC2=CC=CC=C2CN1C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125639	0	43	0.0	-35.72	338.08	6.02	-29.70
O=C([O-])C1(C(=O)NCC2=NNC(=O)C3=CC=CC=C32)C[NH2+]CCO1	REAL000000125641	0	40	0.0	-58.03	328.06	1.55	-56.48
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NNC(=O)C2=CC=CC=C21	REAL000000125642	0	38	0.0	-68.87	320.90	1.00	-67.87
O=C([O-])C1(C(=O)NCCCC2=CNN=C2C(F)(F)F)C[NH2+]CCO1	REAL000000125644	0	41	0.0	-59.44	342.08	2.46	-56.98
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCC1=CNN=C1C(F)(F)F	REAL000000125645	0	39	0.0	-67.57	334.90	1.91	-65.66
[NH3+][C@@H](CC(=O)NCCCC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL000000125646	0	36	0.0	-38.54	312.48	1.31	-37.22
CN1N=C2CCOCC2=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125648	0	40	0.0	-51.50	309.49	1.97	-49.53
O=C([O-])C1(C(=O)N2CCOCC(N3C=CC=N3)C2)C[NH2+]CCO1	REAL000000125650	0	43	0.0	-50.52	314.76	3.19	-47.33
[NH3+][C@@H](CCC(=O)[O-])C(=O)N(CCC1=CC=CC=C1)CCC1=CC=NC=C1	REAL000000125652	0	51	0.0	-65.34	405.70	8.62	-56.73
[NH3+][C@@H](CC(=O)N(CCC1=CC=CC=C1)CCC1=CC=NC=C1)C(=O)[O-]	REAL000000125653	0	48	0.0	-34.94	390.76	8.35	-26.59
O=C([O-])C1(C(=O)N2CCCCCCCCCC2)C[NH2+]CCO1	REAL000000125655	0	50	0.0	-49.94	340.60	6.90	-43.04
CN1N=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1C1=CC=C(F)C=C1	REAL000000125657	0	42	0.0	-52.86	340.17	5.49	-47.37
CN1N=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1C1=CC=C(F)C=C1	REAL000000125658	0	40	0.0	-65.80	332.97	5.02	-60.79
CN1N=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1C1=CC=C(F)C=C1	REAL000000125659	0	37	0.0	-35.81	310.61	4.43	-31.39
O=C([O-])C1(C(=O)NCC2=CC=C(Cl)C(F)=C2F)C[NH2+]CCO1	REAL000000125661	0	35	0.0	-48.32	313.03	4.27	-44.05
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(Cl)C(F)=C1F	REAL000000125662	0	33	0.0	-60.77	305.86	3.71	-57.06
COC1=CC=C([C@@H](C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1OC	REAL000000125664	0	46	0.0	-51.94	361.13	3.76	-48.18
COC1=CC=C([C@@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1OC	REAL000000125665	0	44	0.0	-63.32	353.93	3.23	-60.09
CCOC(=O)C1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2(CCC2)C1	REAL000000125669	0	46	0.0	-64.62	362.91	5.80	-58.82
O=C([O-])C1(C(=O)NCCC2=CC=CN=C2Cl)C[NH2+]CCO1	REAL000000125671	0	37	0.0	-57.41	314.06	2.97	-54.43
O=C([O-])C1(C(=O)NCCOC2=CNN=C2C(F)(F)F)C[NH2+]CCO1	REAL000000125673	0	39	0.0	-52.31	336.52	0.79	-51.52
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCOC1=CNN=C1C(F)(F)F	REAL000000125674	0	37	0.0	-70.79	329.33	0.25	-70.54
[NH3+][C@@H](CC(=O)NCCOC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL000000125675	0	34	0.0	-40.53	306.54	-0.35	-40.88
O=C([O-])C1(C(=O)NCC2(O)C3CC4CC(C3)CC2C4)C[NH2+]CCO1	REAL000000125677	0	50	0.0	-51.63	346.86	2.66	-48.97
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(O)C2CC3CC(C2)CC1C3	REAL000000125678	0	48	0.0	-62.04	339.69	2.11	-59.93
C[NH+](C)C1CCCCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL000000125680	0	50	0.0	-67.81	353.22	9.94	-57.87
CS(=O)(=O)C1CCCCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000125681	0	47	0.0	-47.09	324.40	2.83	-44.26
CS(=O)(=O)C1CCCCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000125682	0	45	0.0	-63.79	327.46	1.85	-61.94
CS(=O)(=O)C1CCCCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000125683	0	42	0.0	-39.36	315.29	1.64	-37.72
O=C([O-])C1(C(=O)N2CCCCCCCNS(=O)(=O)CC2)C[NH2+]CCO1	REAL000000125685	0	52	0.0	-50.47	364.70	2.09	-48.38
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCCCCCNS(=O)(=O)CC1	REAL000000125686	0	50	0.0	-66.81	365.17	1.27	-65.54
[NH3+][C@@H](CC(=O)N1CCCCCCCNS(=O)(=O)CC1)C(=O)[O-]	REAL000000125687	0	47	0.0	-37.85	350.56	0.95	-36.90
CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC(F)=C(F)C(F)=C1	REAL000000125689	0	38	0.0	-51.25	321.41	4.73	-46.52
CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC(F)=C(F)C(F)=C1	REAL000000125690	0	36	0.0	-63.88	314.20	4.19	-59.69
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=CC(F)=CC=C1Cl	REAL000000125692	0	40	0.0	-60.98	335.09	6.95	-54.04
[NH3+][C@@H](CC(=O)N1CCCC1C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL000000125693	0	37	0.0	-30.75	315.97	6.53	-24.21
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=CC(F)=CC=C1F	REAL000000125695	0	40	0.0	-61.08	326.33	6.57	-54.51
COC(=O)C1CCCC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000125697	0	47	0.0	-55.04	352.26	4.37	-50.67
COC(=O)C1CCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000125698	0	45	0.0	-64.10	345.01	3.90	-60.20
O=C([O-])C1(C(=O)NCCCN2C=NC3=C2CCCC3)C[NH2+]CCO1	REAL000000125700	0	48	0.0	-55.81	371.26	6.35	-49.47
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCN1C=NC2=C1CCCC2	REAL000000125701	0	46	0.0	-66.05	364.09	5.79	-60.26
O=C([O-])C1CC12CCC(C(=O)NCCCN1C=[NH+]C3=C1CCCC3)C2	REAL000000125702	1	52	0.0	-77.15	403.52	11.23	-65.92
O=C([O-])C1(C(=O)N2CC=CCC3(CCCC3)C2)C[NH2+]CCO1	REAL000000125703	0	46	0.0	-47.28	317.19	6.46	-40.83
O=C([O-])C1(C(=O)NCCC2=CC=CC(Cl)=C2F)C[NH2+]CCO1	REAL000000125707	0	38	0.0	-49.29	328.03	5.00	-44.29
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=CC=CC(Cl)=C1F	REAL000000125708	0	36	0.0	-61.41	320.86	4.44	-56.97
COC(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1CC(F)(F)C1	REAL000000125710	0	42	0.0	-49.43	334.55	3.01	-46.42
O=C([O-])C1(C(=O)N2CCOC(C3=NOC(C4=CC=CC=C4)=N3)C2)C[NH2+]CCO1	REAL000000125712	0	48	0.0	-50.28	381.20	3.51	-46.77
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOC(C2=NOC(C3=CC=CC=C3)=N2)C1	REAL000000125713	0	46	0.0	-66.34	376.09	2.90	-63.44
[NH3+][C@@H](CC(=O)N1CCOC(C2=NOC(C3=CC=CC=C3)=N2)C1)C(=O)[O-]	REAL000000125714	0	43	0.0	-36.11	356.61	2.45	-33.66
[NH3+]C[C@@H]1COC[C@H]1N1C=C(CNC(=O)C2(C(=O)[O-])CNCCO2)N=N1	REAL000000125716	1	47	0.0	-92.49	374.04	-3.07	-95.56
COC1=CC=C(Cl)C=C1C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1	REAL000000125722	0	47	0.0	-61.90	397.98	7.16	-54.74
COC1=CC=C(Cl)C=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1	REAL000000125723	0	44	0.0	-33.47	374.68	6.79	-26.69
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=C(F)C(F)=C1	REAL000000125724	0	43	0.0	-68.93	382.12	7.83	-61.10
[NH3+][C@@H](CC(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=C(F)C(F)=C1)C(=O)[O-]	REAL000000125725	0	40	0.0	-38.08	359.65	7.23	-30.84
CC(C)(C)C1=CN=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000125728	0	46	0.0	-53.35	356.29	4.20	-49.15
CS(=O)(=O)N[C@H]1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000125730	0	43	0.0	-54.09	333.99	-0.37	-54.46
CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000125731	0	41	0.0	-68.05	328.17	-0.89	-68.94
O=C([O-])C1(C(=O)NCC2=C(O)C=CC=C2Br)C[NH2+]CCO1	REAL000000125733	0	36	0.0	-54.07	312.69	1.37	-52.69
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=C(O)C=CC=C1Br	REAL000000125734	0	34	0.0	-62.65	305.49	0.83	-61.82
[NH3+][C@@H](CC(=O)NCC1=C(O)C=CC=C1Br)C(=O)[O-]	REAL000000125735	0	31	0.0	-33.58	283.10	0.24	-33.35
CN(CCC1=CC=C(F)C=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125737	0	41	0.0	-50.07	323.26	6.56	-43.50
O=C([O-])C1(C(=O)NC2COC3=CC=CC=C3NC2=O)C[NH2+]CCO1	REAL000000125739	0	41	0.0	-47.15	327.17	1.04	-46.11
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1COC2=CC=CC=C2NC1=O	REAL000000125740	0	39	0.0	-64.53	318.27	0.91	-63.62
[NH3+][C@@H](CC(=O)NC(COC1=CC=CC=C1C(F)(F)F)C1=CC=CC=C1)C(=O)[O-]	REAL000000125742	0	47	0.0	-37.89	399.13	7.44	-30.45
O=C([O-])C1(C(=O)N[C@@H]2C[C@H]2C2=CC(Cl)=CC(Cl)=C2)C[NH2+]CCO1	REAL000000125743	0	39	0.0	-51.17	345.99	6.12	-45.05
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1C[C@H]1C1=CC(Cl)=CC(Cl)=C1	REAL000000125744	0	37	0.0	-61.32	338.79	5.59	-55.73
[NH3+][C@@H](CC(=O)N[C@@H]1C[C@H]1C1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL000000125745	0	34	0.0	-32.87	316.41	4.99	-27.87
COC1=CC=C2CCC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2=C1	REAL000000125747	0	46	0.0	-55.44	354.92	4.80	-50.64
COC1=CC=C2CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=C1	REAL000000125748	0	44	0.0	-62.09	347.74	4.27	-57.83
O=C([O-])C1(C(=O)NC2=CC(F)=CC3=C2OCCC3)C[NH2+]CCO1	REAL000000125750	0	40	0.0	-50.78	317.33	4.31	-46.47
C[C@@H]1CN(C2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2C(F)(F)F)C[C@H](C)O1	REAL000000125752	0	49	0.0	-34.80	396.85	4.59	-30.21
CN(CCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)S(C)(=O)=O	REAL000000125753	0	39	0.0	-56.43	320.85	-1.33	-57.76
CC1=NC=CN1C1=CC=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000125755	0	45	0.0	-55.62	364.71	6.13	-49.49
CC1=NC=CN1C1=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000125756	0	43	0.0	-65.84	357.53	5.58	-60.26
CC1=NC=CN1C1=CC=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000125757	0	40	0.0	-37.48	334.76	4.98	-32.50
CC1=[NH+]C=CN1C1=CC=C(CNC(=O)C2CCC3(CC3C(=O)[O-])C2)C=C1	REAL000000125758	1	49	0.0	-76.82	396.93	11.02	-65.80
O=C([O-])C1(C(=O)N2CCC3=C(Br)C=C(F)C=C3C2)C[NH2+]CCO1	REAL000000125759	0	39	0.0	-49.18	320.74	6.50	-42.69
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=C(Br)C=C(F)C=C2C1	REAL000000125760	0	37	0.0	-59.60	315.92	5.86	-53.75
[NH3+][C@@H](CC(=O)N1CCC2=C(Br)C=C(F)C=C2C1)C(=O)[O-]	REAL000000125761	0	34	0.0	-32.46	296.27	5.41	-27.06
O=C([O-])C1(C(=O)NCC2(C3=CC=CC=C3)CCOC2)C[NH2+]CCO1	REAL000000125764	0	46	0.0	-50.88	349.14	4.74	-46.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CC=C2)CCOC1	REAL000000125765	0	44	0.0	-61.70	341.88	4.18	-57.52
O=C([O-])C1(C(=O)N2CCCOC(C3=CC=CC=C3Cl)C2)C[NH2+]CCO1	REAL000000125767	0	46	0.0	-48.92	358.67	7.10	-41.82
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCOC(C2=CC=CC=C2Cl)C1	REAL000000125768	0	44	0.0	-59.61	351.72	6.40	-53.21
[NH3+][C@@H](CC(=O)N1CCCOC(C2=CC=CC=C2Cl)C1)C(=O)[O-]	REAL000000125769	0	41	0.0	-30.91	334.05	6.05	-24.86
O=C([O-])C1(C(=O)NC2=CC=C(C3CCOCC3)C=C2F)C[NH2+]CCO1	REAL000000125771	0	46	0.0	-49.17	357.33	5.02	-44.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C2CCOCC2)C=C1F	REAL000000125772	0	44	0.0	-60.71	350.08	4.56	-56.15
[NH3+][C@@H](CC(=O)NC1=CC=C(C2CCOCC2)C=C1F)C(=O)[O-]	REAL000000125773	0	41	0.0	-32.19	327.69	3.97	-28.22
COC(=O)[C@H]1C[C@@H](C(C)(C)C)CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000125775	0	53	0.0	-48.48	381.55	6.31	-42.17
COC(=O)[C@H]1C[C@@H](C(C)(C)C)CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000125776	0	51	0.0	-61.94	376.23	5.71	-56.23
COC(=O)[C@H]1C[C@@H](C(C)(C)C)CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000125777	0	48	0.0	-33.24	356.72	5.31	-27.93
COC(=O)[C@@]1(F)CN(C(=O)C2(C(=O)[O-])CNCCO2)C[C@H]1C[NH3+]	REAL000000125779	1	43	0.0	-71.92	334.20	0.07	-71.85
O=C([O-])C1(C(=O)N[C@H]2CCC[N@@H+](C3CCCC3)C2)CNCCO1	REAL000000125781	1	50	0.0	-64.97	364.98	4.45	-60.52
O=C([O-])C1(C(=O)N[C@H]2CCC[N@H+](C3CCCC3)C2)CNCCO1	REAL000000125781	1	50	0.0	-61.78	356.03	4.82	-56.97
O=C([O-])C1CC12CCC(C(=O)N[C@H]1CCC[N@@H+](C3CCCC3)C1)C2	REAL000000125782	0	54	0.0	-71.03	394.11	10.14	-60.89
O=C([O-])C1CC12CCC(C(=O)N[C@H]1CCC[N@H+](C3CCCC3)C1)C2	REAL000000125782	1	54	0.0	-84.34	389.34	10.68	-73.66
O=C([O-])C1(C(=O)NC2CCC3=NC(C(F)(F)F)=CN3C2)C[NH2+]CCO1	REAL000000125783	0	42	0.0	-56.84	347.12	4.24	-52.59
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCC2=NC(C(F)(F)F)=CN2C1	REAL000000125784	0	40	0.0	-68.82	339.93	3.70	-65.12
[NH3+][C@@H](CC(=O)NC1CCC2=NC(C(F)(F)F)=CN2C1)C(=O)[O-]	REAL000000125785	0	37	0.0	-41.24	317.70	3.09	-38.15
CP(C)(=O)C1=CC=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000125787	0	41	0.0	-56.35	339.07	3.08	-53.27
CC1=CC(CC2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2)=CC(C)=N1	REAL000000125789	0	50	0.0	-52.53	399.80	7.41	-45.12
CC1=CC(CC2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)=CC(C)=N1	REAL000000125790	0	48	0.0	-64.61	392.53	6.94	-57.68
CC1=CC(CC2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2)=CC(C)=N1	REAL000000125791	0	45	0.0	-36.07	370.30	6.33	-29.74
O=C([O-])C1(C(=O)NCC2=CC=CC=C2OCC2CCCCC2)C[NH2+]CCO1	REAL000000125793	0	55	0.0	-54.66	418.40	7.35	-47.31
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=CC=C1OCC1CCCCC1	REAL000000125794	0	53	0.0	-59.00	411.23	6.80	-52.20
[NH3+][C@@H](CC(=O)NCC1=CC=CC=C1OCC1CCCCC1)C(=O)[O-]	REAL000000125795	0	50	0.0	-31.46	388.45	6.19	-25.27
C=CCCC1(C#N)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000125797	0	46	0.0	-45.08	344.93	5.98	-39.10
O=C([O-])C1(C(=O)NCC2(CO)CC3CCC2C3)C[NH2+]CCO1	REAL000000125800	0	46	0.0	-51.95	333.68	1.67	-50.28
CN(CC1=NN=C(C2=CC=CC=C2)N1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125802	0	44	0.0	-49.46	349.34	6.05	-43.41
CN(CC1=NN=C(C2=CC=CC=C2)N1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125803	0	42	0.0	-63.83	346.20	5.41	-58.42
CN(CC1=NNC(C2=CC=CC=C2)=N1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125803	1	42	0.0	-60.30	347.11	5.06	-55.24
CN(CC1=NN=C(C2=CC=CC=C2)N1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125804	0	39	0.0	-37.54	327.68	5.00	-32.54
CN(CC1=NNC(C2=CC=CC=C2)=N1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125804	1	39	0.0	-33.82	327.85	4.60	-29.22
CN(CC1=NC(C2=CC=CC=C2)=NN1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125804	1	39	0.0	-35.62	328.76	4.65	-30.97
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC2(CCC2)CC1C(F)(F)F	REAL000000125808	0	40	0.0	-57.64	318.55	5.26	-52.38
CC(C)COC1=C(F)C=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125810	0	43	0.0	-62.65	354.06	5.08	-57.58
O=C([O-])C1(C(=O)NC2C[N@H+](CC3=CC=CC=C3)C3(CCC3)C2)CNCCO1	REAL000000125814	1	54	0.0	-55.48	405.33	6.19	-49.29
O=C([O-])C1(C(=O)NC2C[N@@H+](CC3=CC=CC=C3)C3(CCC3)C2)CNCCO1	REAL000000125814	1	54	0.0	-58.17	405.55	6.18	-52.00
O=C([O-])C1CC12CCC(C(=O)NC1C[N@H+](CC3=CC=CC=C3)C3(CCC3)C1)C2	REAL000000125817	0	58	0.0	-69.87	433.26	11.88	-57.99
O=C([O-])C1CC12CCC(C(=O)NC1C[N@@H+](CC3=CC=CC=C3)C3(CCC3)C1)C2	REAL000000125817	1	58	0.0	-80.31	435.65	11.91	-68.39
O=C([O-])C1(C(=O)NCCC2(O)CC[NH2+]CC2)CNCCO1	REAL000000125818	1	44	0.0	-70.68	328.13	-2.19	-72.86
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CO)C1=CC=C(F)C(Cl)=C1	REAL000000125819	0	37	0.0	-63.44	326.59	1.38	-62.06
[NH3+][C@@H](CC(=O)NC(CO)C1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL000000125820	0	34	0.0	-35.18	303.80	0.79	-34.39
COC1=CC=C([C@H]2C[C@@H](NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)C=C1	REAL000000125822	0	46	0.0	-52.04	358.26	4.91	-47.13
COC1=CC=C([C@H]2C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)C=C1	REAL000000125823	0	44	0.0	-62.65	351.11	4.37	-58.28
CN1C=C(OC2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2)C=N1	REAL000000125825	0	43	0.0	-53.71	352.20	4.11	-49.60
CN1C=C(OC2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)C=N1	REAL000000125826	0	41	0.0	-67.43	344.42	3.64	-63.78
CN1C=C(OC2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2)C=N1	REAL000000125827	0	38	0.0	-38.12	321.97	2.96	-35.16
CC1(C)COCCC1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125829	0	45	0.0	-49.79	327.71	2.52	-47.27
O=C([O-])C1(C(=O)N2CCCCC3(CCCC3)C2)C[NH2+]CCO1	REAL000000125832	0	48	0.0	-46.67	318.64	6.38	-40.29
CC1=NN(CC(F)(F)F)C=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125834	0	38	0.0	-52.05	321.17	3.21	-48.83
CC1=NN(CC(F)(F)F)C=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125835	0	36	0.0	-66.60	314.00	2.74	-63.85
COC1=CC(CCC(C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1O	REAL000000125837	0	49	0.0	-55.49	386.34	3.32	-52.17
COC1=CC(CCC(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1O	REAL000000125838	0	47	0.0	-64.59	380.74	2.84	-61.75
COC1=CC(CCC(C)NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1O	REAL000000125839	0	44	0.0	-37.29	358.35	2.25	-35.04
CN1CCCC2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C21	REAL000000125841	0	44	0.0	-50.50	333.19	4.07	-46.43
COC1=CC=C(F)C=C1CC1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000125844	0	44	0.0	-59.37	361.74	4.80	-54.57
COC1=CC=C(F)C=C1CC1(NC(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000125845	0	41	0.0	-30.10	338.22	4.23	-25.87
O=C([O-])C1(C(=O)N2CCN(CC(F)F)CC2)C[NH2+]CCO1	REAL000000125847	0	40	0.0	-49.27	303.50	2.32	-46.94
NC1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC1(F)F	REAL000000125849	1	40	0.0	-52.33	288.54	1.39	-50.95
O=C([O-])C1(C(=O)NC2=CC(OCC(F)F)=CC=N2)C[NH2+]CCO1	REAL000000125851	0	38	0.0	-56.95	319.59	3.73	-53.23
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(OCC(F)F)=CC=N1	REAL000000125852	0	36	0.0	-67.82	312.51	3.25	-64.57
CN(CC1=NC2=C(C=NN2C)C(=O)N1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125854	0	43	0.0	-55.15	341.86	2.74	-52.41
CN(CC1=NC2=C(C=NN2C)C(=O)N1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125855	0	41	0.0	-68.45	340.38	2.69	-65.77
CN(CC1=NC2=C(C=NN2C)C(=O)N1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125856	0	38	0.0	-41.52	321.74	2.25	-39.28
COC1=CC=C(C(CC(N)=O)NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1Br	REAL000000125858	0	41	0.0	-39.20	353.74	0.08	-39.12
[NH3+]CC1=CC=C2C(=C1)CCC2NC(=O)C1(C(=O)[O-])CNCCO1	REAL000000125859	1	44	0.0	-86.97	345.61	1.60	-85.36
O=C([O-])C1(C(=O)NC2CCC3C[NH2+]CCC3C2)CNCCO1	REAL000000125860	1	47	0.0	-80.41	346.28	2.00	-78.41
O=C([O-])C1(C(=O)NC2CCN(C(=O)[C@@H]3CCC[NH2+]3)CC2)CNCCO1	REAL000000125863	1	51	0.0	-74.01	380.70	1.07	-72.94
CC(CC1=CC=C(F)C=C1F)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125867	0	41	0.0	-50.43	327.26	5.50	-44.93
CC(CC1=CC=C(F)C=C1F)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125868	0	39	0.0	-64.40	330.71	4.95	-59.45
O=C([O-])C1(C(=O)NC2CCC3COCCC3C2)C[NH2+]CCO1	REAL000000125870	0	46	0.0	-51.68	339.99	3.33	-48.35
COC1COC2=CC=CC=C2C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125874	0	42	0.0	-64.89	333.30	2.77	-62.12
COC(=O)CCC1=CC=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=C1	REAL000000125876	0	51	0.0	-52.24	394.66	8.14	-44.10
COC(=O)CCC1=CC=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=C1	REAL000000125877	0	49	0.0	-61.21	389.92	7.52	-53.68
COC(=O)CCC1=CC=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=C1	REAL000000125878	0	46	0.0	-34.40	370.06	7.08	-27.32
CC1(C(F)(F)F)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCO1	REAL000000125880	0	42	0.0	-53.14	317.28	3.92	-49.22
CC1(C(F)(F)F)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCO1	REAL000000125881	0	40	0.0	-66.71	307.43	3.09	-63.62
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)C2CC[NH2+]CC2)CNCCO1	REAL000000125883	1	53	0.0	-78.62	396.57	4.25	-74.37
O=C([O-])C1(C(=O)NC2COC3=CC=C(Br)C=C3C2)C[NH2+]CCO1	REAL000000125888	0	40	0.0	-50.48	337.63	4.25	-46.23
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1COC2=CC=C(Br)C=C2C1	REAL000000125889	0	38	0.0	-63.29	330.46	3.71	-59.58
[NH3+][C@@H](CC(=O)NC1COC2=CC=C(Br)C=C2C1)C(=O)[O-]	REAL000000125890	0	35	0.0	-34.63	308.20	3.10	-31.53
O=C([O-])C1(C(=O)NCC2=CC=C3CCCC3=N2)C[NH2+]CCO1	REAL000000125893	0	41	0.0	-49.68	325.37	3.70	-45.98
CS(=O)(=O)N[C@@H]1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000125896	0	40	0.0	-59.76	319.48	-0.97	-60.73
O=C([O-])C1(C(=O)NCCC2=NC3=C(CCCCC3)S2)C[NH2+]CCO1	REAL000000125898	0	47	0.0	-50.41	372.28	4.76	-45.65
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=NC2=C(CCCCC2)S1	REAL000000125899	0	45	0.0	-62.12	365.11	4.20	-57.91
[NH3+][C@@H](CC(=O)NCCC1=NC2=C(CCCCC2)S1)C(=O)[O-]	REAL000000125900	0	42	0.0	-34.41	342.87	3.59	-30.83
CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=NC(C2=CC=CS2)=NN1	REAL000000125902	0	41	0.0	-53.25	351.22	3.53	-49.72
CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=NC(C2=CC=CS2)=NN1	REAL000000125903	0	39	0.0	-63.17	344.05	2.98	-60.18
CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=NC(C2=CC=CS2)=NN1	REAL000000125904	0	36	0.0	-35.78	321.66	2.39	-33.39
COC(=O)C1(C[NH3+])CCN(C(=O)C2(C(=O)[O-])CNCCO2)CC1	REAL000000125906	1	46	0.0	-88.25	335.81	0.98	-87.26
CCOC(=O)C1CNC(=O)CC12CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000125909	0	55	0.0	-62.13	378.05	3.09	-59.05
CCOC(=O)C1CNC(=O)CC12CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL000000125910	0	53	0.0	-67.10	391.16	3.14	-63.96
CCOC(=O)C1CNC(=O)CC12CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2	REAL000000125911	0	50	0.0	-35.35	358.84	2.24	-33.10
O=C([O-])C1(C(=O)NC2C[NH2+]C(C3=CC=C(Br)C=C3)C2)CNCCO1	REAL000000125912	1	44	0.0	-72.52	364.57	3.34	-69.17
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=CC(F)=C1	REAL000000125915	0	43	0.0	-62.42	375.81	7.77	-54.65
[NH3+][C@@H](CC(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=CC(F)=C1)C(=O)[O-]	REAL000000125916	0	40	0.0	-34.49	353.57	7.15	-27.34
CC(C)CCC1=NC=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=N1	REAL000000125919	0	52	0.0	-52.47	389.97	6.54	-45.93
CC(C)CCC1=NC=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=N1	REAL000000125920	0	50	0.0	-61.48	385.18	5.92	-55.57
CC(C)CCC1=NC=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=N1	REAL000000125921	0	47	0.0	-34.02	365.38	5.48	-28.54
N#CC(C1=CC=CC=C1)C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000125923	0	49	0.0	-49.89	374.25	7.88	-42.02
N#CC(C1=CC=CC=C1)C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000125924	0	47	0.0	-65.00	368.77	7.36	-57.64
N#CC(C1=CC=CC=C1)C1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000125925	0	44	0.0	-36.78	349.31	6.92	-29.86
O=C([O-])C1(C(=O)NCC2CCC3(CC[NH2+]CC3)CO2)CNCCO1	REAL000000125927	1	51	0.0	-78.73	369.19	0.86	-77.87
CCC1=NC=CN1CC(C)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000125929	0	44	0.0	-55.60	341.05	4.23	-51.36
CCC1=[NH+]C=CN1CC(C)NC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000125930	1	48	0.0	-71.41	380.89	9.44	-61.96
CC1=CC=CC=C1CN1C=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL000000125932	0	45	0.0	-53.32	356.84	6.69	-46.63
CC1=CC=CC=C1CN1C=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=N1	REAL000000125933	0	43	0.0	-64.58	349.19	6.29	-58.29
CC1=CC=CC=C1CN1C=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=N1	REAL000000125934	0	40	0.0	-35.79	327.44	5.61	-30.17
O=C([O-])C1(C(=O)NC2=CC=C(I)C(F)=C2)C[NH2+]CCO1	REAL000000125936	0	32	0.0	-47.38	292.20	4.63	-42.75
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(I)C(F)=C1	REAL000000125937	0	30	0.0	-63.04	284.97	4.17	-58.88
[NH3+][C@@H](CC(=O)NC1=CC=C(I)C(F)=C1)C(=O)[O-]	REAL000000125938	0	27	0.0	-35.08	262.84	3.57	-31.51
COC1=NC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1Br	REAL000000125939	0	35	0.0	-50.18	306.49	0.88	-49.30
COC1=NC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1Br	REAL000000125940	0	33	0.0	-65.04	299.44	0.40	-64.65
COC1=NC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1Br	REAL000000125941	0	30	0.0	-35.86	276.99	-0.20	-36.06
O=C([O-])C1(C(=O)NCCN2CCN3N=CC=C3C2)C[NH2+]CCO1	REAL000000125943	0	44	0.0	-55.50	341.89	0.67	-54.84
COC1=CC=C(Cl)C=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000125945	0	44	0.0	-33.26	392.31	7.22	-26.04
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1)C1=CC=CC(OC(F)F)=C1	REAL000000125946	0	47	0.0	-65.45	391.95	6.76	-58.69
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1)C1=CC=CC(OC(F)F)=C1)C(=O)[O-]	REAL000000125947	0	44	0.0	-35.74	369.56	6.17	-29.58
COC1=CC(Cl)=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000125948	0	44	0.0	-34.93	392.48	7.07	-27.85
CCOC1=CC=CC=C1C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000125949	0	50	0.0	-62.35	419.80	8.08	-54.27
CCOC1=CC=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000125950	0	47	0.0	-33.97	397.60	7.49	-26.48
O=C([O-])C1(C(=O)NCCOC2CCS(=O)(=O)C2)C[NH2+]CCO1	REAL000000125952	0	42	0.0	-63.02	344.79	-1.21	-64.23
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCOC1CCS(=O)(=O)C1	REAL000000125953	0	40	0.0	-72.23	337.62	-1.75	-73.98
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC(OCC3=CC=C(F)C=C3)=CC=C2C1	REAL000000125956	0	51	0.0	-61.05	409.22	8.63	-52.42
[NH3+][C@@H](CC(=O)N1CCC2=CC(OCC3=CC=C(F)C=C3)=CC=C2C1)C(=O)[O-]	REAL000000125957	0	48	0.0	-33.77	389.42	8.19	-25.58
[NH3+][C@@H]1CN(C(=O)C2(C(=O)[O-])CNCCO2)C[C@H]1C1=CC=C(F)C=C1	REAL000000125958	1	44	0.0	-63.00	343.14	2.42	-60.58
COC(=O)C1(C[NH3+])CC2CN(C(=O)C3(C(=O)[O-])CNCCO3)CC2C1	REAL000000125960	1	50	0.0	-69.36	365.14	2.03	-67.33
CC1=CC=CC(N2CCCC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=C1	REAL000000125963	0	50	0.0	-52.27	376.99	4.94	-47.33
CC1=CC=CC(N2CCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=C1	REAL000000125964	0	48	0.0	-60.72	369.79	4.41	-56.31
CC1=CC=CC(N2CCCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2)=C1	REAL000000125965	0	45	0.0	-32.47	347.40	3.82	-28.65
CN1C2=CC(Br)=CC=C2N=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000125967	0	36	0.0	-68.56	321.92	6.80	-61.76
CN1C2=CC(Br)=CC=C2N=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000125968	0	33	0.0	-37.55	299.54	6.21	-31.34
O=C([O-])C1(C(=O)NC2=CC=C3SCCCC3=C2)C[NH2+]CCO1	REAL000000125970	0	40	0.0	-52.10	321.79	5.70	-46.40
CC1(C)CCC(C)(C)C2=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC=C21	REAL000000125972	0	54	0.0	-48.98	388.47	7.69	-41.29
CC1(C)CCC(C)(C)C2=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C21	REAL000000125973	0	52	0.0	-60.51	381.16	7.22	-53.29
CC1(C)CCC(C)(C)C2=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C21	REAL000000125974	0	49	0.0	-31.25	358.78	6.63	-24.62
CC1CN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C(C)C[N@H+](CC2=CC=CC=C2)C1	REAL000000125978	0	60	0.0	-87.46	427.68	13.17	-74.29
CC1CN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C(C)C[N@@H+](CC2=CC=CC=C2)C1	REAL000000125978	1	60	0.0	-82.75	430.27	13.86	-68.89
O=C([O-])C1(C(=O)N2CC3COCC(C2)C(=O)N3)C[NH2+]CCO1	REAL000000125979	0	41	0.0	-42.63	284.35	1.23	-41.40
O=C([O-])C1(C(=O)NCC2CCC3(CCC3)C2O)C[NH2+]CCO1	REAL000000125981	0	46	0.0	-51.18	346.28	1.97	-49.21
COC1=CC=C(Cl)C=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC(Cl)=C1	REAL000000125983	0	44	0.0	-33.80	392.34	7.09	-26.71
COC1=CC(Cl)=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC(Cl)=C1	REAL000000125984	0	44	0.0	-34.90	392.29	7.08	-27.83
CC(C)OC1=CC=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000125985	0	50	0.0	-33.32	415.40	8.14	-25.19
O=C([O-])C1(C(=O)NCC2=CC=C3CCCCC3=C2)C[NH2+]CCO1	REAL000000125986	0	45	0.0	-51.29	347.59	6.16	-45.12
O=C([O-])C1(C(=O)N2CCC(F)(C(F)(F)F)CC2)C[NH2+]CCO1	REAL000000125989	0	38	0.0	-46.35	300.06	4.63	-41.72
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(F)(C(F)(F)F)CC1	REAL000000125990	0	36	0.0	-62.09	294.75	4.03	-58.06
CN1N=CC2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C21	REAL000000125992	0	38	0.0	-53.97	308.37	3.42	-50.55
O=C([O-])C1(C(=O)N2CCC(F)(F)C(C(F)(F)F)C2)C[NH2+]CCO1	REAL000000125994	0	38	0.0	-47.63	302.97	4.63	-43.00
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(F)(F)C(C(F)(F)F)C1	REAL000000125995	0	36	0.0	-66.19	297.60	4.03	-62.16
[NH3+][C@@H](CC(=O)N1CCC(F)(F)C(C(F)(F)F)C1)C(=O)[O-]	REAL000000125996	0	33	0.0	-34.81	278.19	3.59	-31.23
O=C([O-])C1(C(=O)N[C@@H]2C[C@H]2C2=CC=C(OC(F)(F)F)C=C2)C[NH2+]CCO1	REAL000000125998	0	43	0.0	-51.53	358.51	4.88	-46.65
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1C[C@H]1C1=CC=C(OC(F)(F)F)C=C1	REAL000000125999	0	41	0.0	-62.37	351.31	4.34	-58.03
[NH3+][C@@H](CC(=O)N[C@@H]1C[C@H]1C1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL000000126000	0	38	0.0	-33.76	328.93	3.75	-30.01
O=C([O-])C1(C(=O)NC2=CC=C3C=NSC3=C2)C[NH2+]CCO1	REAL000000126002	0	34	0.0	-55.06	290.40	3.62	-51.45
CNC(=O)CC1=CC=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000126004	0	42	0.0	-58.78	339.99	2.46	-56.32
O=C([O-])C1(C(=O)NCC2=CON=C2C2CCC2)C[NH2+]CCO1	REAL000000126006	0	41	0.0	-54.12	329.34	3.75	-50.37
O=C([O-])C1(C(=O)N2CCOC3=CC=CC(O)=C3C2)C[NH2+]CCO1	REAL000000126008	0	41	0.0	-47.60	310.13	1.86	-45.74
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CC1CCCC1)CC1CCCC1	REAL000000126010	0	55	0.0	-58.59	396.74	7.70	-50.89
[NH3+][C@@H](CC(=O)NC(CC1CCCC1)CC1CCCC1)C(=O)[O-]	REAL000000126011	0	52	0.0	-30.37	381.98	7.14	-23.23
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1)C1=CC=CC(OC(F)(F)F)=C1	REAL000000126014	0	47	0.0	-62.23	398.65	6.97	-55.27
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1)C1=CC=CC(OC(F)(F)F)=C1)C(=O)[O-]	REAL000000126015	0	44	0.0	-33.76	375.89	6.37	-27.39
CC(C)OC1=CC=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC(Cl)=C1	REAL000000126016	0	50	0.0	-34.48	415.51	8.10	-26.38
O=C([O-])C1(C(=O)N2CCN(CC3=CC=CC=C3)C(C3CCC3)C2)C[NH2+]CCO1	REAL000000126018	1	57	0.0	-49.06	410.66	7.03	-42.03
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(CC2=CC=CC=C2)C(C2CCC2)C1	REAL000000126019	1	55	0.0	-58.44	401.88	6.48	-51.95
O=C([O-])C1CC12CCC(C(=O)N1CC[N@H+](CC3=CC=CC=C3)C(C3CCC3)C1)C2	REAL000000126021	0	61	0.0	-87.09	440.50	13.77	-73.32
O=C([O-])C1CC12CCC(C(=O)N1CC[N@@H+](CC3=CC=CC=C3)C(C3CCC3)C1)C2	REAL000000126021	1	61	0.0	-80.57	432.86	13.48	-67.09
CC([NH3+])C(CCC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])CNCCO1	REAL000000126022	1	49	0.0	-75.83	372.97	2.77	-73.06
CCOC1=C2C=CC=CC2=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000126025	0	45	0.0	-51.69	351.76	6.17	-45.52
CCOC1=C2C=CC=CC2=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000126026	0	43	0.0	-63.69	345.44	5.73	-57.95
CCOC1=C2C=CC=CC2=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000126027	0	40	0.0	-34.40	323.20	5.11	-29.28
CCOC1=CC=C2C=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=CC2=C1	REAL000000126029	0	45	0.0	-51.76	356.25	5.99	-45.77
CCOC1=CC=C2C=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=CC2=C1	REAL000000126030	0	43	0.0	-64.63	348.99	5.52	-59.11
CCOC1=CC=C2C=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=CC2=C1	REAL000000126031	0	40	0.0	-34.91	326.60	4.92	-29.99
O=C([O-])C1(C(=O)NC2=CN(CC(F)(F)F)C=N2)C[NH2+]CCO1	REAL000000126033	0	35	0.0	-53.82	300.82	5.00	-48.82
C[C@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=C2C=CN=CC2=CC=C1	REAL000000126035	0	43	0.0	-53.43	339.14	4.92	-48.51
C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=C2C=CN=CC2=CC=C1	REAL000000126036	0	41	0.0	-64.56	331.98	4.38	-60.18
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(Br)=C2OCCCOC2=C1	REAL000000126038	0	39	0.0	-66.32	334.93	3.63	-62.69
[NH3+][C@@H](CC(=O)NC1=CC(Br)=C2OCCCOC2=C1)C(=O)[O-]	REAL000000126039	0	36	0.0	-35.83	312.69	3.01	-32.82
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1OC(F)(F)F	REAL000000126040	0	47	0.0	-63.88	397.76	7.13	-56.75
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1OC(F)(F)F)C(=O)[O-]	REAL000000126041	0	44	0.0	-34.22	375.34	6.52	-27.70
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1)C1=CC=C(OC(F)(F)F)C=C1	REAL000000126042	0	47	0.0	-63.60	398.68	6.98	-56.62
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1)C1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL000000126043	0	44	0.0	-33.88	376.44	6.36	-27.51
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(Br)C=C1C(F)(F)F	REAL000000126044	0	36	0.0	-63.71	329.14	5.16	-58.55
[NH3+][C@@H](CC(=O)NCC1=CC=C(Br)C=C1C(F)(F)F)C(=O)[O-]	REAL000000126045	0	33	0.0	-34.60	306.91	4.55	-30.04
O=C([O-])C1(C(=O)NCCC2C3CC4CC(C3)CC2C4)C[NH2+]CCO1	REAL000000126046	0	52	0.0	-49.74	361.12	6.14	-43.61
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1C2CC3CC(C2)CC1C3	REAL000000126047	0	50	0.0	-59.28	353.94	5.59	-53.70
CC(C)C1=CC=C(C(=O)C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)C=C1	REAL000000126049	0	56	0.0	-57.65	417.87	8.93	-48.72
CC(C)C1=CC=C(C(=O)C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C=C1	REAL000000126050	0	54	0.0	-69.69	412.30	8.42	-61.28
CC(C)C1=CC=C(C(=O)C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C=C1	REAL000000126051	0	51	0.0	-35.00	392.81	7.98	-27.02
N#CC12CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC1CCCCC2	REAL000000126053	0	46	0.0	-45.90	331.70	5.60	-40.31
CC1(C2=CC=C(Cl)C=C2)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000126055	0	45	0.0	-50.73	353.67	7.34	-43.38
CC1(C2=CC=C(Cl)C=C2)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000126056	0	43	0.0	-60.47	345.89	6.61	-53.86
CC1(C2=CC=C(Cl)C=C2)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000126057	0	40	0.0	-31.82	330.00	6.33	-25.49
[NH3+]CC1=CC=C2C(=C1)CCCC2NC(=O)C1(C(=O)[O-])CNCCO1	REAL000000126059	1	47	0.0	-77.04	356.00	2.06	-74.98
C[NH2+]CCOC1=CC=CC(NC(=O)C2(C(=O)[O-])CNCCO2)=C1	REAL000000126062	1	44	0.0	-71.89	349.61	1.78	-70.10
O=C([O-])C1(C(=O)NC2=CC=C(CO)C3=C2CC[NH2+]C3)CNCCO1	REAL000000126063	1	45	0.0	-81.07	341.91	-0.18	-81.25
O=C([O-])C1(C(=O)NC2=CC=C3CCC[NH2+]CC3=C2)CNCCO1	REAL000000126065	1	44	0.0	-83.31	333.79	2.82	-80.49
O=C([O-])C1(C(=O)NC2CCCCCCCCC2)C[NH2+]CCO1	REAL000000126069	0	50	0.0	-49.87	351.46	5.92	-43.95
CN(C)C(=O)C1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC(F)(F)C1	REAL000000126071	0	40	0.0	-63.78	325.08	2.32	-61.46
O=C([O-])C1(C(=O)N2CC34CCCC3(C2)C(=O)NC4=O)C[NH2+]CCO1	REAL000000126073	0	43	0.0	-50.05	327.71	1.15	-48.89
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC23CCCC2(C1)C(=O)NC3=O	REAL000000126074	0	41	0.0	-62.04	320.80	0.43	-61.60
CC1(C)CCCOC1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126076	0	45	0.0	-52.69	329.78	2.60	-50.09
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC(OCC3=CC=CC(F)=C3)=CC=C2C1	REAL000000126078	0	51	0.0	-61.06	409.21	8.63	-52.43
[NH3+][C@@H](CC(=O)N1CCC2=CC(OCC3=CC=CC(F)=C3)=CC=C2C1)C(=O)[O-]	REAL000000126079	0	48	0.0	-34.07	389.42	8.19	-25.88
O=C([O-])C1(C(=O)N2CCN(C3=CC=CC(Cl)=C3Cl)CC2)C[NH2+]CCO1	REAL000000126080	0	44	0.0	-46.86	355.15	5.80	-41.06
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C2=CC=CC(Cl)=C2Cl)CC1	REAL000000126081	0	42	0.0	-59.49	349.81	5.14	-54.35
[NH3+][C@@H](CC(=O)N1CCN(C2=CC=CC(Cl)=C2Cl)CC1)C(=O)[O-]	REAL000000126082	0	39	0.0	-31.67	336.77	5.10	-26.57
[NH3+]C1CCN(C2CCN(C(=O)C3(C(=O)[O-])CNCCO3)C2)CC1	REAL000000126085	1	49	0.0	-84.19	354.82	-0.33	-84.52
O=C([O-])C1(C(=O)N2CCC(N3CC[NH2+]CC3)CC2)CNCCO1	REAL000000126086	1	49	0.0	-73.77	345.73	0.51	-73.26
COC1=CC=C(CN2C=CN=C2NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000126087	0	46	0.0	-56.86	369.98	7.91	-48.95
COC1=CC=C(CN2C=CN=C2NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000126088	0	44	0.0	-69.36	362.81	7.43	-61.93
COC1=CC=C(CN2C=CN=C2NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000126089	0	41	0.0	-39.77	340.57	6.81	-32.96
CC1(C)CCC(NC(=O)C2(C(=O)[O-])CNCCO2)C(C[NH3+])C1	REAL000000126091	1	49	0.0	-68.71	355.73	1.25	-67.46
O=C([O-])C1(C(=O)NC2CCCOC3=CC=C(Br)C=C32)C[NH2+]CCO1	REAL000000126092	0	43	0.0	-54.27	346.45	5.61	-48.66
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCOC2=CC=C(Br)C=C21	REAL000000126093	0	41	0.0	-60.29	342.29	5.31	-54.98
[NH3+][C@@H](CC(=O)NC1CCCOC2=CC=C(Br)C=C21)C(=O)[O-]	REAL000000126094	0	38	0.0	-33.90	322.78	4.18	-29.73
CN1CCOCC12COCCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000126096	0	49	0.0	-54.60	338.80	0.83	-53.78
CN1CCOCC12COCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL000000126097	0	47	0.0	-58.20	331.82	0.04	-58.16
CN1CCOCC12COCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2	REAL000000126098	0	44	0.0	-32.59	306.84	-0.74	-33.33
CC1=CC=C(C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCO2)S1	REAL000000126101	0	43	0.0	-47.40	341.76	4.99	-42.41
CC1=CC=C(C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCO2)S1	REAL000000126102	0	41	0.0	-62.39	336.79	4.38	-58.00
CN(CCC1=CC=C(F)C=C1F)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126104	0	41	0.0	-47.81	332.24	6.54	-41.27
CN(CCC1=CC=C(F)C=C1F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126105	0	39	0.0	-61.73	325.31	5.95	-55.78
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000126109	0	49	0.0	-67.07	403.52	7.64	-59.43
COC(=O)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000126110	0	46	0.0	-37.32	381.15	7.04	-30.28
CS(=O)(=O)C1=CC=C(C(CO)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000126111	0	43	0.0	-70.28	364.71	-1.65	-71.92
CS(=O)(=O)C1=CC=C(C(CO)NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000126112	0	40	0.0	-42.61	342.48	-2.26	-44.88
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CO)C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000126114	0	47	0.0	-61.40	378.20	4.26	-57.14
[NH3+][C@@H](CC(=O)NC(CO)C1=CC=C(C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL000000126115	0	44	0.0	-34.36	355.81	3.67	-30.70
O=C([O-])C1(C(=O)N2CCCN3N=C(CO)C=C3C2)C[NH2+]CCO1	REAL000000126118	0	43	0.0	-57.00	328.33	0.89	-56.11
O=C([O-])C1(C(=O)NC2=CC=C(C(F)(F)CF)C=C2)C[NH2+]CCO1	REAL000000126122	0	38	0.0	-53.30	318.76	5.16	-48.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C(F)(F)CF)C=C1	REAL000000126123	0	36	0.0	-66.36	311.65	4.69	-61.67
O=C([O-])C1(C(=O)NCC2=CC=CC=C2COC2CCCCC2)C[NH2+]CCO1	REAL000000126126	0	55	0.0	-52.28	418.34	7.22	-45.06
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=CC=C1COC1CCCCC1	REAL000000126127	0	53	0.0	-59.70	411.20	6.66	-53.03
[NH3+][C@@H](CC(=O)NCC1=CC=CC=C1COC1CCCCC1)C(=O)[O-]	REAL000000126128	0	50	0.0	-32.43	388.93	6.05	-26.38
O=C([O-])C1(C(=O)NCC=C2CCSCC2)C[NH2+]CCO1	REAL000000126130	0	40	0.0	-50.79	317.42	4.22	-46.57
CNC(=O)C1CC(C)CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000126133	0	45	0.0	-49.87	337.04	2.39	-47.48
CC1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCN1S(C)(=O)=O	REAL000000126135	0	43	0.0	-47.72	322.64	0.77	-46.95
CC1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN1S(C)(=O)=O	REAL000000126136	0	41	0.0	-69.85	325.53	0.44	-69.41
CN(CC1=NC=C(Cl)C=C1Cl)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126138	0	37	0.0	-45.63	318.48	4.56	-41.07
CN(CC1=NC=C(Cl)C=C1Cl)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126139	0	35	0.0	-57.52	312.53	3.99	-53.53
CN(CC1=NC=C(Cl)C=C1Cl)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126140	0	32	0.0	-30.23	296.02	3.64	-26.59
CC1=C(C)C2=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC=C2N1	REAL000000126142	0	42	0.0	-51.82	331.85	4.72	-47.09
COCCNC(=O)CN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126144	0	42	0.0	-65.59	329.14	0.56	-65.03
O=C([O-])C1(C(=O)N2CCCC3(CC3(F)F)CC2)C[NH2+]CCO1	REAL000000126146	0	42	0.0	-45.29	300.11	5.55	-39.74
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1)C1=CC=C(Cl)C=C1F	REAL000000126148	0	43	0.0	-64.22	375.12	7.83	-56.39
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1)C1=CC=C(Cl)C=C1F)C(=O)[O-]	REAL000000126149	0	40	0.0	-34.01	352.30	7.24	-26.77
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1)C1=CC=C(Cl)C=C1Cl	REAL000000126150	0	43	0.0	-63.44	380.87	8.09	-55.35
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL000000126151	0	40	0.0	-33.63	358.36	7.51	-26.12
O=C([O-])C1(C(=O)N2CCCC(C3=CC=C(O)C=C3)C2)C[NH2+]CCO1	REAL000000126152	0	46	0.0	-51.30	346.13	4.29	-47.01
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC(C2=CC=C(O)C=C2)C1	REAL000000126153	0	44	0.0	-61.35	340.84	3.70	-57.66
N#CC1=CC=C(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL000000126155	0	44	0.0	-68.32	390.11	8.08	-60.24
N#CC1=CC=C(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL000000126156	0	41	0.0	-40.24	367.87	7.46	-32.78
CC(C)CC(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC1=CC=CC=C1	REAL000000126157	0	53	0.0	-51.45	393.58	8.55	-42.90
CC(C)CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1=CC=CC=C1	REAL000000126158	0	51	0.0	-59.09	392.61	7.18	-51.91
CC(C)CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])CC1=CC=CC=C1	REAL000000126159	0	48	0.0	-31.84	365.10	7.46	-24.39
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(F)F)C=C1	REAL000000126161	0	45	0.0	-56.70	358.23	4.64	-52.05
COC1=CC=C(C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(F)F)C=C1	REAL000000126162	0	43	0.0	-65.01	350.69	4.14	-60.87
COC1=CC=C(C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C(F)F)C=C1	REAL000000126163	0	40	0.0	-37.92	330.96	3.34	-34.58
O=C([O-])C1(C(=O)NCC2=CC=C(I)C=C2)C[NH2+]CCO1	REAL000000126165	0	35	0.0	-50.79	312.70	4.75	-46.04
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(I)C=C1	REAL000000126166	0	33	0.0	-60.58	305.49	4.21	-56.38
[NH3+][C@@H](CC(=O)NCC1=CC=C(I)C=C1)C(=O)[O-]	REAL000000126167	0	30	0.0	-32.39	283.11	3.62	-28.77
COC1=CC(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=CC=C1F	REAL000000126169	0	49	0.0	-52.24	370.89	6.53	-45.72
COC1=CC(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=CC=C1F	REAL000000126170	0	47	0.0	-63.85	365.27	5.93	-57.92
COC1=CC(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)=CC=C1F	REAL000000126171	0	44	0.0	-36.07	346.11	5.48	-30.58
O=C([O-])C1(C(=O)N2C[C@@H]3C[C@H]2CN3CC2=CC=CC=C2)C[NH2+]CCO1	REAL000000126173	0	48	0.0	-51.31	352.16	5.01	-46.29
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@@H]2C[C@H]1CN2CC1=CC=CC=C1	REAL000000126174	1	46	0.0	-60.48	351.38	4.53	-55.95
[NH3+][C@@H](CC(=O)N1C[C@@H]2C[C@H]1CN2CC1=CC=CC=C1)C(=O)[O-]	REAL000000126175	1	43	0.0	-31.62	327.69	3.71	-27.91
O=C([O-])C1CC12CCC(C(=O)N1C[C@@H]3C[C@H]1C[N@@H+]3CC1=CC=CC=C1)C2	REAL000000126176	0	52	0.0	-80.43	385.73	11.67	-68.76
O=C([O-])C1CC12CCC(C(=O)N1C[C@@H]3C[C@H]1C[N@H+]3CC1=CC=CC=C1)C2	REAL000000126176	1	52	0.0	-81.45	387.91	11.89	-69.55
COCC1=NOC(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL000000126177	0	40	0.0	-54.37	331.63	-0.98	-55.34
CSCC1=NOC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL000000126179	0	37	0.0	-54.89	321.18	0.34	-54.55
CC1=CC=C([C@]23C[C@H]2CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C3)C=C1	REAL000000126181	0	46	0.0	-51.70	352.97	8.06	-43.64
CC1=CC=C([C@]23C[C@H]2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C3)C=C1	REAL000000126182	0	44	0.0	-61.18	346.97	7.15	-54.03
CC1CCC(C2CCC2)CN1C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126185	0	48	0.0	-49.27	340.27	6.86	-42.41
CC12CCC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(CC1)OC2	REAL000000126187	0	46	0.0	-47.93	338.46	3.33	-44.60
CC(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)SCC1=CC=CC=C1	REAL000000126189	0	45	0.0	-55.04	368.09	6.54	-48.51
CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])SCC1=CC=CC=C1	REAL000000126190	0	43	0.0	-58.26	360.90	5.98	-52.28
O=C([O-])C1(C(=O)N2CCC(C3=CC=C(F)C=C3F)CC2)C[NH2+]CCO1	REAL000000126192	0	45	0.0	-47.02	346.84	7.26	-39.76
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C2=CC=C(F)C=C2F)CC1	REAL000000126193	0	43	0.0	-59.03	341.22	6.67	-52.36
[NH3+][C@@H](CC(=O)N1CCC(C2=CC=C(F)C=C2F)CC1)C(=O)[O-]	REAL000000126194	0	40	0.0	-32.06	321.92	6.25	-25.81
O=C(CC(F)(F)F)N[C@H]1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000126196	0	45	0.0	-62.74	355.82	3.20	-59.54
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H](NC(=O)CC(F)(F)F)C1	REAL000000126197	0	43	0.0	-73.56	350.13	2.68	-70.89
[NH3+][C@@H](CC(=O)N1CCC[C@H](NC(=O)CC(F)(F)F)C1)C(=O)[O-]	REAL000000126198	0	40	0.0	-42.84	330.76	2.26	-40.57
CC1CCC(C2CCCC2)CN1C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126200	0	51	0.0	-49.51	350.90	7.36	-42.15
CC1CCC(C2CCCCC2)CN1C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126202	0	54	0.0	-49.48	367.98	7.90	-41.58
CC1CCC(C2CCCCC2)CN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126203	0	52	0.0	-56.84	365.60	7.37	-49.47
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=CC(C2CC2)=C1	REAL000000126205	0	50	0.0	-61.96	418.57	9.79	-52.16
[NH3+][C@@H](CC(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=CC(C2CC2)=C1)C(=O)[O-]	REAL000000126206	0	47	0.0	-33.69	396.17	9.19	-24.50
O=C([O-])C1(C(=O)NCCOC2=C(F)C=CC=C2Cl)C[NH2+]CCO1	REAL000000126207	0	39	0.0	-50.20	341.00	4.09	-46.11
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCOC1=C(F)C=CC=C1Cl	REAL000000126208	0	37	0.0	-62.27	333.81	3.53	-58.74
[NH3+][C@@H](CC(=O)NCCOC1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL000000126209	0	34	0.0	-34.38	311.58	2.92	-31.46
O=C([O-])C1(C(=O)N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)C[NH2+]CCO1	REAL000000126211	0	52	0.0	-60.09	385.87	5.94	-54.15
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C(=O)N2CCC(F)(F)CC2)CC1	REAL000000126212	0	50	0.0	-71.84	380.88	5.28	-66.55
[NH3+][C@@H](CC(=O)N1CCC(C(=O)N2CCC(F)(F)CC2)CC1)C(=O)[O-]	REAL000000126213	0	47	0.0	-37.34	361.53	4.85	-32.48
CC1NC(=O)OC12CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000126215	0	44	0.0	-48.41	323.99	1.22	-47.19
O=C([O-])C1(C(=O)N2CC3CCCCCCC3C2)C[NH2+]CCO1	REAL000000126217	0	48	0.0	-51.24	327.36	6.07	-45.17
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=C(C2CC2)C=C1	REAL000000126219	0	50	0.0	-62.20	418.62	9.80	-52.40
[NH3+][C@@H](CC(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=C(C2CC2)C=C1)C(=O)[O-]	REAL000000126220	0	47	0.0	-33.36	396.43	9.19	-24.17
O=C([O-])C1(C(=O)NCCC2=NC(C3CC3)=NO2)C[NH2+]CCO1	REAL000000126221	0	40	0.0	-53.20	329.35	1.58	-51.62
CC(C)(C)C1=NOC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL000000126223	0	42	0.0	-52.60	338.18	0.91	-51.69
O=C([O-])C1(C(=O)NCC2=CC=CC(C3=CSC=C3)=C2)C[NH2+]CCO1	REAL000000126225	0	42	0.0	-53.38	350.46	6.11	-47.27
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=CC(C2=CSC=C2)=C1	REAL000000126226	0	40	0.0	-61.53	343.29	5.55	-55.98
[NH3+][C@@H](CC(=O)NCC1=CC=CC(C2=CSC=C2)=C1)C(=O)[O-]	REAL000000126227	0	37	0.0	-33.01	320.90	4.96	-28.06
CCCCCCC1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000126229	0	53	0.0	-49.52	383.02	8.08	-41.44
O=C([O-])C1(C(=O)N2CCC3(CC2)OC(=O)NC2=CC=CC=C23)C[NH2+]CCO1	REAL000000126231	0	48	0.0	-49.49	361.19	4.39	-45.10
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(CC1)OC(=O)NC1=CC=CC=C12	REAL000000126232	0	46	0.0	-69.90	355.87	3.80	-66.10
[NH3+][C@@H](CC(=O)N1CCC2(CC1)OC(=O)NC1=CC=CC=C12)C(=O)[O-]	REAL000000126233	0	43	0.0	-39.52	336.46	3.35	-36.16
O=C([O-])C1(C(=O)N2CCC3(C2)CCSCC3)C[NH2+]CCO1	REAL000000126235	0	43	0.0	-51.66	314.92	5.34	-46.32
O=C([O-])C1(C(=O)N2CC3CS(=O)(=O)CC3(C3=CC=CC=C3)C2)C[NH2+]CCO1	REAL000000126237	0	49	0.0	-63.26	365.10	5.32	-57.94
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC2CS(=O)(=O)CC2(C2=CC=CC=C2)C1	REAL000000126238	0	47	0.0	-66.24	369.89	3.53	-62.71
[NH3+][C@@H](CC(=O)N1CC2CS(=O)(=O)CC2(C2=CC=CC=C2)C1)C(=O)[O-]	REAL000000126239	0	44	0.0	-36.68	346.13	3.58	-33.10
COC(C1CC1)C(F)(F)CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126240	0	42	0.0	-50.25	335.97	3.04	-47.21
O=C([O-])C1(C(=O)NCCC2=CC=C3CCOCC3=C2)C[NH2+]CCO1	REAL000000126243	0	46	0.0	-52.79	360.10	4.55	-48.24
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=CC=C2CCOCC2=C1	REAL000000126244	0	44	0.0	-62.99	352.93	3.99	-59.00
O=C([O-])C1(C(=O)N2CCCC3(C2)OC[C@H]2C[C@H]23)C[NH2+]CCO1	REAL000000126247	0	44	0.0	-52.01	320.51	4.40	-47.61
COC(=O)C(C)(C)C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000126249	0	50	0.0	-46.94	359.68	5.68	-41.26
COC(=O)C(C)(C)C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000126250	0	48	0.0	-60.11	353.96	5.16	-54.95
COC(=O)C(C)(C)C1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000126251	0	45	0.0	-33.62	334.78	4.71	-28.91
COC(=O)C1CCCC1C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000126253	0	54	0.0	-58.72	390.81	7.22	-51.50
COC(=O)C1CCCC1C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000126254	0	52	0.0	-66.55	386.63	6.75	-59.80
COC(=O)C1CCCC1C1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000126255	0	49	0.0	-35.57	365.74	6.27	-29.30
O=C([O-])C1(C(=O)N2CCC(N3C(=O)CCCC3=O)CC2)C[NH2+]CCO1	REAL000000126257	0	48	0.0	-57.92	352.25	4.46	-53.46
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(N2C(=O)CCCC2=O)CC1	REAL000000126258	0	46	0.0	-62.89	346.77	3.94	-58.95
[NH3+][C@@H](CC(=O)N1CCC(N2C(=O)CCCC2=O)CC1)C(=O)[O-]	REAL000000126259	0	43	0.0	-37.88	327.41	3.50	-34.37
N#CC1=CC=C(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC(Cl)=C2)C=C1	REAL000000126262	0	44	0.0	-65.95	390.17	8.08	-57.87
N#CC1=CC=C(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC(Cl)=C2)C=C1	REAL000000126263	0	41	0.0	-37.90	367.94	7.47	-30.44
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=CC(F)=C1F	REAL000000126264	0	43	0.0	-70.88	381.81	8.05	-62.83
[NH3+][C@@H](CC(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL000000126265	0	40	0.0	-38.77	359.36	7.46	-31.31
CC(C)=C(Br)CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126266	0	35	0.0	-52.62	294.91	3.17	-49.46
O=C([O-])C1(C(=O)NCC2=CC(C3=CC=C(Cl)C=C3)=NO2)C[NH2+]CCO1	REAL000000126268	0	41	0.0	-50.49	356.58	5.34	-45.15
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC(C2=CC=C(Cl)C=C2)=NO1	REAL000000126269	0	39	0.0	-63.11	349.41	4.79	-58.32
[NH3+][C@@H](CC(=O)NCC1=CC(C2=CC=C(Cl)C=C2)=NO1)C(=O)[O-]	REAL000000126270	0	36	0.0	-36.28	327.17	4.17	-32.11
O=C([O-])C1(C(=O)NCC2=NN=NN2C2=CC=C(F)C=C2)C[NH2+]CCO1	REAL000000126272	0	40	0.0	-48.73	335.35	3.59	-45.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NN=NN1C1=CC=C(F)C=C1	REAL000000126273	0	38	0.0	-63.76	328.18	3.05	-60.71
[NH3+][C@@H](CC(=O)NCC1=NN=NN1C1=CC=C(F)C=C1)C(=O)[O-]	REAL000000126274	0	35	0.0	-36.80	305.79	2.46	-34.34
O=C([O-])C1(C(=O)N2CCP(=O)(C3=CC=CC=C3)CC2)C[NH2+]CCO1	REAL000000126276	0	45	0.0	-54.73	347.02	5.00	-49.73
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCP(=O)(C2=CC=CC=C2)CC1	REAL000000126277	0	43	0.0	-63.66	343.64	4.53	-59.13
[NH3+][C@@H](CC(=O)N1CCP(=O)(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL000000126278	0	40	0.0	-36.24	327.84	4.22	-32.02
COC(=O)CC1CCC2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2C1	REAL000000126280	0	54	0.0	-53.13	392.00	7.29	-45.84
COC(=O)CC1CCC2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2C1	REAL000000126281	0	52	0.0	-63.00	386.69	6.69	-56.31
COC(=O)CC1CCC2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2C1	REAL000000126282	0	49	0.0	-33.87	367.10	6.27	-27.60
O=C(CN1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1)NC1=CC=CC=N1	REAL000000126284	0	50	0.0	-53.61	381.71	3.10	-50.51
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(CC(=O)NC2=CC=CC=N2)CC1	REAL000000126285	0	48	0.0	-66.20	375.96	2.57	-63.63
[NH3+][C@@H](CC(=O)N1CCN(CC(=O)NC2=CC=CC=N2)CC1)C(=O)[O-]	REAL000000126286	0	45	0.0	-40.23	356.86	2.13	-38.10
O=C([O-])C1(C(=O)N2CCN3C(=NN=C3C3=CC=CS3)C2)C[NH2+]CCO1	REAL000000126288	0	42	0.0	-60.80	339.06	6.08	-54.72
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN2C(=NN=C2C2=CC=CS2)C1	REAL000000126289	0	40	0.0	-66.16	333.50	5.46	-60.71
[NH3+][C@@H](CC(=O)N1CCN2C(=NN=C2C2=CC=CS2)C1)C(=O)[O-]	REAL000000126290	0	37	0.0	-39.89	314.76	5.01	-34.87
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1)C1=CC=CC(Cl)=C1Cl	REAL000000126292	0	43	0.0	-66.91	378.71	8.16	-58.74
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1)C1=CC=CC(Cl)=C1Cl)C(=O)[O-]	REAL000000126293	0	40	0.0	-36.05	356.52	7.56	-28.49
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1)C1=CC=C(F)C(Cl)=C1	REAL000000126294	0	43	0.0	-63.72	375.22	7.75	-55.97
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1)C1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL000000126295	0	40	0.0	-35.57	352.84	7.16	-28.41
O=C([O-])C1(C(=O)NCC2=CC(C(F)(F)F)=CC=N2)C[NH2+]CCO1	REAL000000126296	0	37	0.0	-50.73	319.16	2.84	-47.90
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC(C(F)(F)F)=CC=N1	REAL000000126297	0	35	0.0	-61.18	311.74	2.28	-58.90
O=C([O-])C1(C(=O)NCC2=CC=C(C3CC3)C=C2)C[NH2+]CCO1	REAL000000126300	0	42	0.0	-51.09	334.14	5.76	-45.33
CC1=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(C(F)(F)F)=CO1	REAL000000126302	0	38	0.0	-47.49	324.76	3.43	-44.06
CC1=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C(F)(F)F)=CO1	REAL000000126303	0	36	0.0	-64.30	318.97	2.93	-61.38
O=C([O-])C1(C(=O)N2CCCC(NS(=O)(=O)C3=CC=CC=C3)C2)C[NH2+]CCO1	REAL000000126305	0	50	0.0	-55.52	391.94	2.91	-52.61
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC(NS(=O)(=O)C2=CC=CC=C2)C1	REAL000000126306	0	48	0.0	-66.14	384.57	2.23	-63.91
[NH3+][C@@H](CC(=O)N1CCCC(NS(=O)(=O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL000000126307	0	45	0.0	-38.35	366.65	1.89	-36.46
COC(=O)C1(C2=CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)CCC1	REAL000000126308	0	49	0.0	-49.88	368.27	6.72	-43.16
COC(=O)C1(C2=CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)CCC1	REAL000000126309	0	47	0.0	-63.41	363.60	6.12	-57.29
COC(=O)C1(C2=CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)CCC1	REAL000000126310	0	44	0.0	-34.67	343.74	5.68	-29.00
COC(=O)C1(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)CCC1	REAL000000126312	0	51	0.0	-60.10	368.92	6.67	-53.43
COC(=O)C1(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)CCC1	REAL000000126313	0	49	0.0	-65.87	363.57	6.01	-59.86
COC(=O)C1(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)CCC1	REAL000000126314	0	46	0.0	-35.95	342.23	5.42	-30.53
O=C([O-])C1(C(=O)N2CCN(C3=CC=CN=C3)CC2)C[NH2+]CCO1	REAL000000126316	0	43	0.0	-52.05	321.34	2.85	-49.20
CN1C=CN=C1C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000126318	0	45	0.0	-60.09	338.30	5.38	-54.71
O=C([O-])C1(C(=O)NCC2=CC(C3=CC=CC=C3)=NS2)C[NH2+]CCO1	REAL000000126320	0	41	0.0	-51.54	347.40	5.06	-46.48
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC(C2=CC=CC=C2)=NS1	REAL000000126321	0	39	0.0	-62.68	340.23	4.51	-58.16
[NH3+][C@@H](CC(=O)NCC1=CC(C2=CC=CC=C2)=NS1)C(=O)[O-]	REAL000000126322	0	36	0.0	-35.21	317.84	3.92	-31.29
O=C([O-])C1(C(=O)NCC2=CC(C(F)(F)F)=CO2)C[NH2+]CCO1	REAL000000126324	0	35	0.0	-51.61	306.50	2.88	-48.73
COC(=O)C1(C)CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCO1	REAL000000126328	0	42	0.0	-46.65	319.97	3.27	-43.38
CCN1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC12CCOC2	REAL000000126330	0	48	0.0	-50.30	331.46	1.66	-48.64
CC[N@@H+]1CCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CC12CCOC2	REAL000000126331	1	52	0.0	-77.63	365.37	8.11	-69.52
CC[N@H+]1CCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CC12CCOC2	REAL000000126331	1	52	0.0	-70.77	367.21	8.01	-62.77
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1)C1=CC=CC(Cl)=C1F	REAL000000126332	0	43	0.0	-68.26	374.92	7.97	-60.28
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1)C1=CC=CC(Cl)=C1F)C(=O)[O-]	REAL000000126333	0	40	0.0	-36.68	352.52	7.38	-29.30
O=C([O-])C1(C(=O)NCCCCCC2=CC=C(Br)C=C2)C[NH2+]CCO1	REAL000000126334	0	47	0.0	-51.51	392.19	7.42	-44.09
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCCCC1=CC=C(Br)C=C1	REAL000000126335	0	45	0.0	-60.97	385.00	6.87	-54.10
[NH3+][C@@H](CC(=O)NCCCCCC1=CC=C(Br)C=C1)C(=O)[O-]	REAL000000126336	0	42	0.0	-32.94	362.62	6.27	-26.67
COC(=O)C(C)(C)C1=CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000126337	0	48	0.0	-48.62	357.28	5.95	-42.67
COC(=O)C(C)(C)C1=CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000126338	0	46	0.0	-62.61	352.57	5.33	-57.28
CC1(C)CCCOC1CCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126341	0	48	0.0	-51.98	350.59	3.43	-48.55
O=C([O-])C1(C(=O)NCCN2C=CC3=C(Br)C=CC=C32)C[NH2+]CCO1	REAL000000126343	0	42	0.0	-53.98	360.40	6.29	-47.70
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCN1C=CC2=C(Br)C=CC=C21	REAL000000126344	0	40	0.0	-66.39	353.23	5.73	-60.66
[NH3+][C@@H](CC(=O)NCCN1C=CC2=C(Br)C=CC=C21)C(=O)[O-]	REAL000000126345	0	37	0.0	-38.17	330.99	5.11	-33.06
O=C([O-])C1(C(=O)N2CCC3=C(C=CC(Br)=C3F)C2)C[NH2+]CCO1	REAL000000126346	0	39	0.0	-49.71	322.16	6.55	-43.16
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=C(C=CC(Br)=C2F)C1	REAL000000126347	0	37	0.0	-61.38	317.40	5.91	-55.46
[NH3+][C@@H](CC(=O)N1CCC2=C(C=CC(Br)=C2F)C1)C(=O)[O-]	REAL000000126348	0	34	0.0	-33.30	297.62	5.49	-27.80
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C2OCCOC2=C1	REAL000000126351	0	41	0.0	-51.39	318.02	4.38	-47.02
O=C([O-])C1(C(=O)NC(CO)CC2CCOCC2)C[NH2+]CCO1	REAL000000126353	0	46	0.0	-51.88	347.91	0.02	-51.87
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1)C1=CC=C(Cl)C(F)=C1	REAL000000126355	0	43	0.0	-63.66	375.22	7.75	-55.92
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1)C1=CC=C(Cl)C(F)=C1)C(=O)[O-]	REAL000000126356	0	40	0.0	-35.30	352.44	7.14	-28.16
COC1=CC(Cl)=CC=C1C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1	REAL000000126357	0	47	0.0	-63.41	397.98	7.17	-56.25
COC1=CC(Cl)=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1	REAL000000126358	0	44	0.0	-33.83	375.57	6.58	-27.25
O=C([O-])C1(C(=O)NCC23CCC(C(F)(F)F)(CC2)CC3)C[NH2+]CCO1	REAL000000126360	0	48	0.0	-51.16	359.67	5.81	-45.35
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC12CCC(C(F)(F)F)(CC1)CC2	REAL000000126361	0	46	0.0	-61.58	352.49	5.26	-56.31
[NH3+][C@@H](CC(=O)NCC12CCC(C(F)(F)F)(CC1)CC2)C(=O)[O-]	REAL000000126362	0	43	0.0	-33.21	330.09	4.67	-28.54
O=C([O-])C1(C(=O)N2CCCC3(C2)OCC2=CC=CC=C23)C[NH2+]CCO1	REAL000000126364	0	47	0.0	-54.51	351.24	5.96	-48.55
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC2(C1)OCC1=CC=CC=C12	REAL000000126365	0	45	0.0	-63.23	345.22	5.34	-57.88
[NH3+][C@@H](CC(=O)N1CCCC2(C1)OCC1=CC=CC=C12)C(=O)[O-]	REAL000000126366	0	42	0.0	-31.36	326.27	4.94	-26.42
CC(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC(F)=CC(F)=C1	REAL000000126368	0	41	0.0	-51.38	334.80	5.18	-46.21
CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC(F)=CC(F)=C1	REAL000000126369	0	39	0.0	-62.34	327.63	4.62	-57.72
CS(=O)(=O)NCC1=CC=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000126371	0	46	0.0	-58.70	384.83	0.47	-58.23
CS(=O)(=O)NCC1=CC=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000126372	0	44	0.0	-68.16	377.66	-0.09	-68.25
CS(=O)(=O)NCC1=CC=CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000126373	0	41	0.0	-41.11	355.42	-0.70	-41.81
COC1=CC(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=CC(F)=C1F	REAL000000126375	0	49	0.0	-50.31	377.09	6.58	-43.72
COC1=CC(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=CC(F)=C1F	REAL000000126376	0	47	0.0	-63.68	371.55	5.99	-57.68
COC1=CC(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)=CC(F)=C1F	REAL000000126377	0	44	0.0	-37.90	352.35	5.54	-32.35
COCCOCC1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCO1	REAL000000126379	0	47	0.0	-52.69	359.28	1.66	-51.04
COCCOCC1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCO1	REAL000000126380	0	45	0.0	-63.44	354.22	1.06	-62.38
NC(=O)C1([NH3+])CCN(C(=O)C2(C(=O)[O-])CNCCO2)CC1	REAL000000126382	1	41	0.0	-74.20	299.71	-3.70	-77.90
CN(CC1=CC(F)=CC=C1F)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126383	0	38	0.0	-47.75	305.34	5.76	-41.99
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1)C1=CC(F)=CC(Cl)=C1	REAL000000126385	0	43	0.0	-63.17	375.79	7.76	-55.41
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1)C1=CC(F)=CC(Cl)=C1)C(=O)[O-]	REAL000000126386	0	40	0.0	-32.86	353.42	7.18	-25.68
CCCCC1=CC=C(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000126387	0	50	0.0	-50.81	392.29	7.45	-43.36
CCCCC1=CC=C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000126388	0	48	0.0	-60.78	385.10	6.90	-53.88
COC1=CC=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=C1	REAL000000126392	0	43	0.0	-51.46	325.86	5.21	-46.26
NC1=C(C(F)F)N(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)N=C1	REAL000000126394	0	47	0.0	-55.91	361.62	3.14	-52.77
NC1=C(C(F)F)N(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)N=C1	REAL000000126395	0	45	0.0	-66.33	355.88	2.61	-63.72
NC1=C(C(F)F)N(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)N=C1	REAL000000126396	0	42	0.0	-36.15	336.50	2.18	-33.97
[NH3+]C1CCCC12CCN(C(=O)C1(C(=O)[O-])CNCCO1)CC2	REAL000000126397	1	47	0.0	-63.79	325.55	1.99	-61.81
COC1=CC=CC(CN(C)C(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000126398	0	42	0.0	-48.86	323.63	5.03	-43.83
CN(CC1=CC=C(F)C(Br)=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126400	0	38	0.0	-47.04	325.47	6.36	-40.68
CN(CC1=CC=C(F)C(Br)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126401	0	36	0.0	-59.06	318.05	5.74	-53.32
CN(CC1=CC=C(F)C(Br)=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126402	0	33	0.0	-33.05	299.53	5.33	-27.71
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(Cl)C=C1)C1=C2C=CC=CC2=CC=C1	REAL000000126404	0	49	0.0	-63.91	408.60	9.76	-54.15
[NH3+][C@@H](CC(=O)NC(C1=CC=C(Cl)C=C1)C1=C2C=CC=CC2=CC=C1)C(=O)[O-]	REAL000000126405	0	46	0.0	-35.48	386.36	9.13	-26.35
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=C2C=CC=CC2=C1	REAL000000126406	0	49	0.0	-63.60	415.19	9.92	-53.69
[NH3+][C@@H](CC(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=C2C=CC=CC2=C1)C(=O)[O-]	REAL000000126407	0	46	0.0	-35.11	392.39	9.32	-25.79
O=C([O-])C1(C(=O)NCC2C[C@@H]3CCCC[C@H]3O2)C[NH2+]CCO1	REAL000000126408	0	46	0.0	-48.31	343.60	3.47	-44.85
CCS(=O)(=O)N(C)CCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126410	0	42	0.0	-62.10	344.78	-0.39	-62.49
COC1=CC=C(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)C=C1F	REAL000000126412	0	49	0.0	-50.14	370.89	6.53	-43.61
COC1=CC=C(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)C=C1F	REAL000000126413	0	47	0.0	-61.96	365.27	5.93	-56.03
COC1=CC=C(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)C=C1F	REAL000000126414	0	44	0.0	-35.63	345.94	5.51	-30.12
CC(F)(F)C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000126416	0	41	0.0	-53.95	307.33	5.01	-48.94
[NH3+]CC(C1=CC=CC=C1)C1CCN(C(=O)C2(C(=O)[O-])CNCCO2)CC1	REAL000000126418	1	53	0.0	-74.86	388.47	4.33	-70.53
COC1=CN=CC(CN(C)C(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000126421	0	41	0.0	-46.14	322.96	3.19	-42.96
CC(C)C1=CC=CC=C1C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000126423	0	52	0.0	-62.49	420.74	9.50	-52.99
CC(C)C1=CC=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000126424	0	49	0.0	-33.12	399.98	8.91	-24.21
CC1=CC(Cl)=CC=C1C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000126425	0	46	0.0	-63.44	400.28	8.72	-54.72
CC1=CC(Cl)=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000126426	0	43	0.0	-33.89	377.22	8.13	-25.76
O=C([O-])C1(C(=O)NCC2CC(C(F)(F)F)C2)C[NH2+]CCO1	REAL000000126428	0	38	0.0	-50.21	311.63	3.73	-46.48
COC1=CC=CC(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=C1F	REAL000000126430	0	49	0.0	-63.66	369.45	6.48	-57.18
COC1=CC=CC(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=C1F	REAL000000126431	0	47	0.0	-67.73	363.85	5.88	-61.85
COC1=CC=CC(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)=C1F	REAL000000126432	0	44	0.0	-34.69	344.55	5.47	-29.23
O=C([O-])C1(C(=O)N2CCC3=CC(O)=CC(F)=C3C2)C[NH2+]CCO1	REAL000000126434	0	40	0.0	-54.24	312.95	3.06	-51.18
COC1=CC=C(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2(C)C)C=C1F	REAL000000126436	0	50	0.0	-61.96	380.14	6.29	-55.68
COC1=CC=C(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2(C)C)C=C1F	REAL000000126437	0	47	0.0	-37.01	360.02	5.84	-31.18
COC(=O)C(C)(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL000000126439	0	45	0.0	-67.57	378.99	5.60	-61.97
COC(=O)C(C)(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL000000126440	0	42	0.0	-35.62	356.58	5.01	-30.61
O=C([O-])C1(C(=O)NC2=CC(C3CCOC3)=CC=N2)C[NH2+]CCO1	REAL000000126442	0	42	0.0	-51.51	329.90	3.83	-47.69
CC(C)OC1=CC=C(NCCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000126444	0	50	0.0	-52.09	389.30	3.49	-48.60
CC(C)OC1=CC=C(NCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000126445	0	48	0.0	-63.43	382.13	2.93	-60.50
CC(C)OC1=CC=C(NCCNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000126446	0	45	0.0	-34.68	359.34	2.34	-32.34
COC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CN=C1Br	REAL000000126448	0	35	0.0	-49.82	304.14	1.60	-48.21
COC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CN=C1Br	REAL000000126449	0	33	0.0	-66.44	296.86	1.14	-65.30
COC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CN=C1Br	REAL000000126450	0	30	0.0	-36.34	274.45	0.55	-35.79
CS(=O)(=O)NC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1Cl	REAL000000126455	0	40	0.0	-55.43	346.89	0.80	-54.63
CS(=O)(=O)NC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1Cl	REAL000000126456	0	38	0.0	-66.43	339.68	0.33	-66.10
CS(=O)(=O)NC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1Cl	REAL000000126457	0	35	0.0	-38.86	317.66	-0.30	-39.17
NC1=CC=CC(N2C=NC3=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C3C2=O)=C1	REAL000000126460	0	47	0.0	-70.80	393.17	4.92	-65.88
NC1=CC=CC(N2C=NC3=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C3C2=O)=C1	REAL000000126461	0	44	0.0	-38.86	370.89	4.34	-34.52
CCOC(=O)[C@@H]1CCC=CCC[C@@H]1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126462	0	49	0.0	-63.48	363.25	6.46	-57.02
CCOC(=O)[C@@H]1CCC=CCC[C@@H]1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126463	0	46	0.0	-34.49	342.08	5.69	-28.80
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC([N+](=O)[O-])=C1)C(F)(F)F	REAL000000126465	0	38	0.0	-68.73	337.93	4.95	-63.78
[NH3+][C@@H](CC(=O)NC(C1=CC=CC([N+](=O)[O-])=C1)C(F)(F)F)C(=O)[O-]	REAL000000126466	0	35	0.0	-38.72	315.56	4.36	-34.36
O=C([O-])C1CC12CCC(C(=O)N[C@@H]1COC[C@H]1[NH+]1CCCC1)C2	REAL000000126468	0	49	0.0	-74.86	369.20	6.94	-67.92
O=C([O-])C1(C(=O)NCC2=CC=CC(C3=NNC=N3)=C2)C[NH2+]CCO1	REAL000000126471	0	41	0.0	-60.99	340.04	4.54	-56.46
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=CC(C2=NNC=N2)=C1	REAL000000126472	0	39	0.0	-68.30	332.87	3.98	-64.32
C[C@@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=C2C=CN=CC2=CC=C1	REAL000000126474	0	43	0.0	-50.92	339.13	4.92	-46.00
C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=C2C=CN=CC2=CC=C1	REAL000000126475	0	41	0.0	-62.97	331.97	4.38	-58.59
N#CC(C#N)C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000126478	0	40	0.0	-49.26	316.03	4.66	-44.59
COC(=O)C1CC(F)(F)CCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126481	0	39	0.0	-63.55	313.61	4.83	-58.72
NC(=O)C1=CC=C(NC2CC2)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000126483	0	43	0.0	-70.01	348.21	0.58	-69.44
NC(=O)C1=CC=C(NC2CC2)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000126484	0	40	0.0	-38.40	327.05	-0.02	-38.43
CCOC(=O)C1N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC1(F)F	REAL000000126486	0	39	0.0	-65.95	321.77	4.96	-60.99
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(Br)C=C1Br	REAL000000126488	0	33	0.0	-61.74	317.47	4.23	-57.51
[NH3+][C@@H](CC(=O)NCC1=CC=C(Br)C=C1Br)C(=O)[O-]	REAL000000126489	0	30	0.0	-32.98	295.09	3.64	-29.34
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC=CC=C2C1C1=CC=CN=C1	REAL000000126490	0	46	0.0	-63.68	354.90	6.56	-57.12
[NH3+][C@@H](CC(=O)N1CCC2=CC=CC=C2C1C1=CC=CN=C1)C(=O)[O-]	REAL000000126491	0	43	0.0	-32.97	339.82	6.49	-26.48
O=C([O-])C1(C(=O)NCCC2=CNC3=CC(F)=CC(F)=C23)C[NH2+]CCO1	REAL000000126493	0	42	0.0	-50.55	350.43	4.62	-45.93
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=CNC2=CC(F)=CC(F)=C12	REAL000000126494	0	40	0.0	-62.27	343.26	4.08	-58.19
[NH3+][C@@H](CC(=O)NCCC1=CNC2=CC(F)=CC(F)=C12)C(=O)[O-]	REAL000000126495	0	37	0.0	-35.77	321.01	3.46	-32.31
CC(C)(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=NC=CC(C(F)(F)F)=N1	REAL000000126498	0	40	0.0	-62.13	338.13	2.91	-59.22
CC(C)(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=NC=CC(C(F)(F)F)=N1	REAL000000126499	0	37	0.0	-33.95	315.34	2.31	-31.64
CC(C)C1CC2=CC(F)=CC=C2N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000126501	0	46	0.0	-62.23	348.75	7.35	-54.88
CC(C)C1CC2=CC(F)=CC=C2N(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000126502	0	43	0.0	-32.35	328.78	6.87	-25.48
CN1N=CC=C1C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1	REAL000000126504	0	43	0.0	-65.28	348.19	5.27	-60.01
CN1N=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1	REAL000000126505	0	40	0.0	-35.09	325.88	4.67	-30.42
CC(C)(C#N)C1=CC=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000126507	0	42	0.0	-55.08	335.59	5.45	-49.63
CCCCCNC(=O)C1=CC=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126509	0	49	0.0	-59.75	389.48	4.97	-54.77
CCCCCNC(=O)C1=CC=CC=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126510	0	46	0.0	-33.30	368.37	4.43	-28.87
CN1N=NC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1C(F)(F)F	REAL000000126512	0	37	0.0	-54.98	314.49	0.82	-54.16
CN1N=NC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1C(F)(F)F	REAL000000126513	0	35	0.0	-61.48	307.22	0.29	-61.19
CN1N=CC=C1C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CN=C1	REAL000000126517	0	42	0.0	-67.30	343.17	3.45	-63.85
CN1N=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CN=C1	REAL000000126518	0	39	0.0	-37.23	320.90	2.86	-34.37
O=C([O-])C1(C(=O)NC2=CC=C(OCC3=NNC=N3)C=C2)C[NH2+]CCO1	REAL000000126520	0	42	0.0	-56.38	344.79	3.87	-52.51
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(OCC2=NNC=N2)C=C1	REAL000000126521	0	40	0.0	-69.75	337.81	3.39	-66.36
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(OCC2=NN=CN2)C=C1	REAL000000126521	1	40	0.0	-69.89	336.53	3.90	-65.99
[NH3+][C@@H](CC(=O)NC1=CC=C(OCC2=NNC=N2)C=C1)C(=O)[O-]	REAL000000126522	0	37	0.0	-39.97	315.16	2.81	-37.16
[NH3+][C@@H](CC(=O)NC1=CC=C(OCC2=NN=CN2)C=C1)C(=O)[O-]	REAL000000126522	1	37	0.0	-40.67	314.03	3.31	-37.36
O=C([O-])C1(C(=O)NC2CC23CCC2=CC(Br)=CC=C23)C[NH2+]CCO1	REAL000000126524	0	43	0.0	-48.91	360.50	6.94	-41.97
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CC12CCC1=CC(Br)=CC=C12	REAL000000126525	0	41	0.0	-58.77	350.60	6.43	-52.33
[NH3+][C@@H](CC(=O)NC1CC12CCC1=CC(Br)=CC=C12)C(=O)[O-]	REAL000000126526	0	38	0.0	-34.16	329.09	5.85	-28.32
COC1=CC(C)=[NH+]C(C)=C1NC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000126527	1	45	0.0	-73.55	360.15	7.55	-66.00
C[NH+](C)CCN1N=CC=C1NC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000126528	0	47	0.0	-78.73	366.00	8.82	-69.91
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=CC=CC(F)=C2)CCCCC1	REAL000000126533	0	46	0.0	-63.07	350.28	6.76	-56.32
[NH3+][C@@H](CC(=O)NC1(C2=CC=CC(F)=C2)CCCCC1)C(=O)[O-]	REAL000000126534	0	43	0.0	-33.70	328.16	6.24	-27.45
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=CC=C(Cl)C=C2)CCCCCC1	REAL000000126537	0	49	0.0	-60.46	364.31	8.07	-52.39
[NH3+][C@@H](CC(=O)NC1(C2=CC=C(Cl)C=C2)CCCCCC1)C(=O)[O-]	REAL000000126538	0	46	0.0	-32.78	349.39	7.36	-25.42
CN1C=C(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CN=C2)C=N1	REAL000000126541	0	42	0.0	-68.51	352.43	3.01	-65.50
CN1C=C(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CN=C2)C=N1	REAL000000126542	0	39	0.0	-37.70	330.22	2.41	-35.29
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1COC[C@H]1N1CCOCC1	REAL000000126544	0	44	0.0	-62.60	338.17	-1.92	-64.52
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](C1CCOCC1)C(F)(F)F	REAL000000126546	0	40	0.0	-60.12	318.44	2.36	-57.76
C[NH+]1CCC(C2=CC=CC(NC(=O)C3(C(=O)[O-])CNCCO3)=C2)CC1	REAL000000126548	1	50	0.0	-80.42	378.32	5.85	-74.57
C[NH+]1CCC(C2=CC=CC(NC(=O)C3CCC4(CC4C(=O)[O-])C3)=C2)CC1	REAL000000126551	0	54	0.0	-88.70	408.73	11.69	-77.01
O=C([O-])C1(C(=O)NC2=NC3=C(S2)C(=O)COC3)C[NH2+]CCO1	REAL000000126552	0	35	0.0	-52.22	300.06	0.97	-51.25
CC1=CC=C(N(CC2=CN3C=CC=CC3=N2)C(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1F	REAL000000126554	0	49	0.0	-69.83	387.34	9.64	-60.18
CC1=CC=C(N(CC2=CN3C=CC=CC3=N2)C(=O)C[C@H]([NH3+])C(=O)[O-])C=C1F	REAL000000126555	0	46	0.0	-34.85	384.95	9.21	-25.65
C[NH+](C)CCN1C=NC2=CC(NC(=O)C3(C(=O)[O-])CNCCO3)=CC=C21	REAL000000126556	1	49	0.0	-85.88	386.40	5.74	-80.14
C[NH+](C)CCN1C=NC2=CC(NC(=O)C3CCC4(CC4C(=O)[O-])C3)=CC=C21	REAL000000126559	0	53	0.0	-89.61	416.17	11.54	-78.07
CN(C(=O)C1(C(=O)[O-])CNCCO1)[C@H](C[NH+]1CCCC1)C1=CC=CC=C1	REAL000000126561	1	53	0.0	-64.40	384.21	7.35	-57.05
CN(C(=O)C1CCC2(CC2C(=O)[O-])C1)[C@H](C[NH+]1CCCC1)C1=CC=CC=C1	REAL000000126564	0	57	0.0	-66.78	415.04	13.17	-53.62
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1[C@H](C(F)(F)F)C[C@@H]2CCCC[C@@H]21	REAL000000126565	0	43	0.0	-64.74	318.61	5.72	-59.02
[NH3+][C@@H](CC(=O)N1[C@H](C(F)(F)F)C[C@@H]2CCCC[C@@H]21)C(=O)[O-]	REAL000000126566	0	40	0.0	-32.98	302.35	5.32	-27.65
O=C([O-])C1(C(=O)NCCC2=CC(O)=CC=C2Br)C[NH2+]CCO1	REAL000000126569	0	39	0.0	-53.66	333.57	2.03	-51.63
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=CC(O)=CC=C1Br	REAL000000126570	0	37	0.0	-63.33	326.37	1.49	-61.83
[NH3+][C@@H](CC(=O)NCCC1=CC(O)=CC=C1Br)C(=O)[O-]	REAL000000126571	0	34	0.0	-35.01	304.14	0.87	-34.14
O=C([O-])C1(C(=O)NC2CCN3C(=O)NN=C3C2)C[NH2+]CCO1	REAL000000126573	0	39	0.0	-56.86	311.06	0.99	-55.87
COC1=CC=C2NC3=C(CCCC3NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=C1	REAL000000126575	0	50	0.0	-53.75	385.99	4.93	-48.82
COC1=CC=C2NC3=C(CCCC3NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=C1	REAL000000126576	0	48	0.0	-64.08	378.96	4.40	-59.68
COC1=CC=C2NC3=C(CCCC3NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=C1	REAL000000126577	0	45	0.0	-36.01	357.52	3.59	-32.42
CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CN=C2CCCCN12	REAL000000126579	0	45	0.0	-55.78	346.57	4.58	-51.20
CC(NC(=O)C1CCC2(CC2C(=O)[O-])C1)C1=C[NH+]=C2CCCCN12	REAL000000126580	1	49	0.0	-72.26	373.74	9.37	-62.89
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(F)C=C1OCC1CCCCC1	REAL000000126582	0	50	0.0	-60.53	391.13	6.84	-53.69
[NH3+][C@@H](CC(=O)NC1=CC=C(F)C=C1OCC1CCCCC1)C(=O)[O-]	REAL000000126583	0	47	0.0	-31.47	368.74	6.25	-25.22
COC1=CC=C2C=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC2=N1	REAL000000126586	0	41	0.0	-50.71	332.16	2.38	-48.34
COC1=CC=C2C=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC2=N1	REAL000000126587	0	39	0.0	-64.60	324.90	1.91	-62.69
CN1N=CC=C1C12CC(C1)CN2C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126589	0	43	0.0	-53.38	326.22	4.89	-48.50
O=C([O-])C1(C(=O)NC2CS(=O)(=O)C23CCCCC3)C[NH2+]CCO1	REAL000000126592	0	45	0.0	-58.75	339.91	1.49	-57.26
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CS(=O)(=O)C12CCCCC2	REAL000000126593	0	43	0.0	-68.16	330.70	1.19	-66.97
[NH3+][C@@H](CC(=O)NC1CS(=O)(=O)C12CCCCC2)C(=O)[O-]	REAL000000126594	0	40	0.0	-37.40	312.11	0.38	-37.02
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC(O)=CC=C2C1COCC1=CC=CC=C1	REAL000000126597	0	55	0.0	-64.40	430.57	6.43	-57.98
[NH3+][C@@H](CC(=O)N1CCC2=CC(O)=CC=C2C1COCC1=CC=CC=C1)C(=O)[O-]	REAL000000126598	0	52	0.0	-35.07	413.44	6.09	-28.98
CCOC(=O)C1=NN(C)C2=C1CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000126599	0	48	0.0	-61.06	373.92	5.09	-55.98
CCOC(=O)C1=NN(C)C2=C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL000000126600	0	46	0.0	-67.71	366.41	4.37	-63.34
CCOC(=O)C1=NN(C)C2=C1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2	REAL000000126601	0	43	0.0	-39.68	350.16	4.08	-35.61
COC1=CC=CC(Cl)=C1[C@@H]1C[C@H]1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126603	0	43	0.0	-49.13	356.39	4.99	-44.14
COC1=CC=CC(Cl)=C1[C@@H]1C[C@H]1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126604	0	41	0.0	-61.52	349.21	4.45	-57.07
COC1=CC=CC(Cl)=C1[C@@H]1C[C@H]1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126605	0	38	0.0	-33.17	326.80	3.86	-29.31
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCCC1C1=CC=CC=C1	REAL000000126608	0	46	0.0	-57.32	356.77	6.40	-50.92
CC1=C(Br)C=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1C	REAL000000126610	0	38	0.0	-48.93	311.81	5.41	-43.52
CC1=C(Br)C=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1C	REAL000000126611	0	36	0.0	-62.44	306.17	5.03	-57.41
CC1=C(Br)C=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=C1C	REAL000000126612	0	33	0.0	-33.46	282.29	4.33	-29.13
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC12CC3CC(CC(CO)(C3)C1)C2	REAL000000126614	0	48	0.0	-61.12	342.90	1.74	-59.38
O=C([O-])C1(C(=O)NC2CCNC(=O)C3=C2C=CN3)C[NH2+]CCO1	REAL000000126617	0	41	0.0	-55.25	311.67	-0.09	-55.33
CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1(N2C=C(Br)C=N2)CC1	REAL000000126620	0	42	0.0	-57.19	346.96	5.05	-52.14
CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1(N2C=C(Br)C=N2)CC1	REAL000000126621	0	40	0.0	-60.11	338.34	4.56	-55.54
CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1(N2C=C(Br)C=N2)CC1	REAL000000126622	0	37	0.0	-33.43	322.62	2.91	-30.52
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=NN1CCN1CCOCC1	REAL000000126624	0	46	0.0	-66.43	362.14	1.07	-65.37
[NH3+][C@@H](CC(=O)NC1=CC=NN1CCN1CCOCC1)C(=O)[O-]	REAL000000126625	0	43	0.0	-36.88	339.90	0.45	-36.43
CN1N=CC=C1C1=NNN=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126627	0	38	0.0	-52.04	318.08	0.94	-51.10
CC(C)C1=C(C2=CC=CC=C2)NN=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126629	0	46	0.0	-63.26	365.76	6.21	-57.05
CC(C)C1=C(C2=CC=CC=C2)NN=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126630	0	43	0.0	-33.84	343.30	5.62	-28.22
O=C([O-])C1(C(=O)NCC2CCC3(CC3(F)F)CC2)C[NH2+]CCO1	REAL000000126632	0	45	0.0	-54.37	343.51	5.26	-49.11
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1CCC2(CC2(F)F)CC1	REAL000000126633	0	43	0.0	-62.70	343.23	5.00	-57.70
O=C([O-])C1(C(=O)NC2CCCC(C(F)F)CC2)C[NH2+]CCO1	REAL000000126635	0	44	0.0	-53.31	330.09	4.62	-48.69
O=C([O-])C1(C(=O)N[C@@H]2C[C@H]2C2=C(F)C=CC=C2Br)C[NH2+]CCO1	REAL000000126637	0	39	0.0	-50.09	333.27	5.55	-44.53
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1C[C@H]1C1=C(F)C=CC=C1Br	REAL000000126638	0	37	0.0	-60.56	326.11	5.01	-55.55
[NH3+][C@@H](CC(=O)N[C@@H]1C[C@H]1C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL000000126639	0	34	0.0	-32.17	303.69	4.41	-27.76
COC(=O)C1(C2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2)CCC1	REAL000000126641	0	48	0.0	-53.81	373.67	6.58	-47.23
COC(=O)C1(C2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)CCC1	REAL000000126642	0	46	0.0	-65.71	366.67	6.10	-59.60
COC(=O)C1(C2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2)CCC1	REAL000000126643	0	43	0.0	-36.21	344.03	5.53	-30.68
CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)CC1=CC=C(F)C=C1F	REAL000000126646	0	45	0.0	-59.18	354.17	7.03	-52.15
CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(C)CC1=CC=C(F)C=C1F	REAL000000126647	0	42	0.0	-32.69	335.14	6.60	-26.09
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C1=CC=CC(Cl)=C1)C1=CC=CC=N1	REAL000000126649	0	45	0.0	-58.62	373.37	7.00	-51.62
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(C1=CC=CC(Cl)=C1)C1=CC=CC=N1	REAL000000126650	0	42	0.0	-32.15	352.91	7.43	-24.72
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=CC=C(Cl)N=C2)CCC1	REAL000000126652	0	39	0.0	-63.08	326.88	3.64	-59.43
CC(=O)C1=CC=C(C)C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000126654	0	40	0.0	-59.48	318.68	4.82	-54.66
CC1=NN(C2=CC=CC=C2)N=C1C(C)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126657	0	47	0.0	-54.59	379.59	4.77	-49.82
CC1=NN(C2=CC=CC=C2)N=C1C(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126658	0	45	0.0	-64.40	372.98	4.26	-60.13
CC1=NN(C2=CC=CC=C2)N=C1C(C)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126659	0	42	0.0	-35.48	350.21	3.66	-31.82
COC(=O)C(CC1=CC=CC(F)=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126661	0	44	0.0	-47.44	362.15	5.64	-41.80
COC(=O)C(CC1=CC=CC(F)=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126662	0	42	0.0	-62.24	357.83	5.19	-57.05
COC(=O)C(CC1=CC=CC(F)=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126663	0	39	0.0	-34.72	335.03	4.59	-30.12
CC1=CC(O)=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1Cl	REAL000000126665	0	36	0.0	-52.41	304.66	1.86	-50.55
O=C([O-])C1(C(=O)NC2=NN=C(C3=CC=CC(F)=C3)S2)C[NH2+]CCO1	REAL000000126667	0	37	0.0	-52.56	326.75	4.67	-47.89
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NN=C(C2=CC=CC(F)=C2)S1	REAL000000126668	0	35	0.0	-67.80	319.58	4.20	-63.60
[NH3+][C@@H](CC(=O)NC1=NN=C(C2=CC=CC(F)=C2)S1)C(=O)[O-]	REAL000000126669	0	32	0.0	-37.52	297.34	3.58	-33.94
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(F)(F)F	REAL000000126671	0	49	0.0	-62.32	368.75	7.11	-55.21
[NH3+][C@@H](CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(F)(F)F)C(=O)[O-]	REAL000000126672	0	46	0.0	-33.10	349.24	6.64	-26.46
[NH3+]CCOC1=CC=NC(NC(=O)C2(C(=O)[O-])CNCCO2)=C1	REAL000000126674	1	40	0.0	-86.02	322.37	-0.45	-86.46
O=C([O-])C1(C(=O)N2CCC(C3=CC=NO3)CC2)C[NH2+]CCO1	REAL000000126675	0	41	0.0	-55.47	313.88	4.83	-50.64
CC1=NN(CC2=CC=CC=C2)C(C)=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126677	0	46	0.0	-66.92	374.72	5.52	-61.41
CC1=NN(CC2=CC=CC=C2)C(C)=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126678	0	43	0.0	-37.11	355.54	5.05	-32.06
O=C([O-])C1(C(=O)NC2=CN(C3CCC(=O)NC3)N=C2)C[NH2+]CCO1	REAL000000126681	0	43	0.0	-55.88	339.20	0.48	-55.40
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(C2CCC(=O)NC2)N=C1	REAL000000126682	0	41	0.0	-69.78	332.02	0.01	-69.76
O=C([O-])C1(C(=O)NC(CF)C2=CC=C(F)C=C2F)C[NH2+]CCO1	REAL000000126684	0	38	0.0	-49.48	316.82	4.77	-44.71
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CF)C1=CC=C(F)C=C1F	REAL000000126685	0	36	0.0	-63.43	310.52	4.25	-59.18
COC(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126688	0	45	0.0	-60.06	334.16	5.04	-55.03
COC1=CC=C(S(=O)(=O)C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C=C1	REAL000000126690	0	50	0.0	-68.00	398.95	3.00	-65.00
COC1=CC=C(S(=O)(=O)C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C=C1	REAL000000126691	0	47	0.0	-40.60	379.52	2.56	-38.04
CCOC(=O)C(CC1=CSC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126692	0	42	0.0	-57.77	353.96	4.33	-53.44
CCOC(=O)C(CC1=CSC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126693	0	39	0.0	-31.69	328.48	3.92	-27.77
CCOC(=O)C1CCC2=C1N=C(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)S2	REAL000000126695	0	44	0.0	-52.31	364.82	5.17	-47.14
CCOC(=O)C1CCC2=C1N=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])S2	REAL000000126696	0	42	0.0	-67.10	357.70	4.69	-62.41
CCOC(=O)C1CCC2=C1N=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])S2	REAL000000126697	0	39	0.0	-37.17	335.40	4.07	-33.10
O=C([O-])C1(C(=O)NC2=CN3C(=NN=C3C3=CC=C(F)C=C3)C=C2)C[NH2+]CCO1	REAL000000126699	0	44	0.0	-56.38	364.66	7.33	-49.05
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN2C(=NN=C2C2=CC=C(F)C=C2)C=C1	REAL000000126700	0	42	0.0	-73.41	357.42	6.85	-66.56
[NH3+][C@@H](CC(=O)NC1=CN2C(=NN=C2C2=CC=C(F)C=C2)C=C1)C(=O)[O-]	REAL000000126701	0	39	0.0	-42.67	335.02	6.26	-36.41
C[C@@H](CC1=C(F)C=CC=C1F)N(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126703	0	42	0.0	-55.78	329.53	6.57	-49.21
C[C@@H](CC1=C(F)C=CC=C1F)N(C)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126704	0	39	0.0	-31.21	314.01	6.22	-24.98
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCCC1C1=CC=C(O)C=C1	REAL000000126706	0	44	0.0	-59.99	334.64	3.61	-56.38
O=C([O-])C1CC12CCC(C(=O)N1CC[N@@H+]3CCCC3C13CCC3)C2	REAL000000126709	0	52	0.0	-77.62	360.75	10.16	-67.46
O=C([O-])C1CC12CCC(C(=O)N1CC[N@H+]3CCCC3C13CCC3)C2	REAL000000126709	1	52	0.0	-87.83	360.77	10.30	-77.53
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C1=CC=CC=C1)C1=CC=CC=C1	REAL000000126711	0	46	0.0	-59.23	357.57	8.21	-51.02
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(C1=CC=CC=C1)C1=CC=CC=C1	REAL000000126712	0	43	0.0	-31.18	338.98	7.96	-23.22
O=C([O-])C1(C(=O)NC2=CC=C3NC(=O)C4(CCCCC4)C3=C2)C[NH2+]CCO1	REAL000000126714	0	50	0.0	-52.01	375.25	4.80	-47.21
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C2NC(=O)C3(CCCCC3)C2=C1	REAL000000126715	0	48	0.0	-66.54	368.24	4.32	-62.22
[NH3+][C@@H](CC(=O)NC1=CC=C2NC(=O)C3(CCCCC3)C2=C1)C(=O)[O-]	REAL000000126716	0	45	0.0	-37.13	345.85	3.72	-33.40
CS(=O)(=NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(N)C=C1	REAL000000126718	1	39	0.0	-55.61	325.23	0.23	-55.37
COC1=CC=C2NCCC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=C1	REAL000000126719	0	45	0.0	-59.52	343.37	2.18	-57.34
COC1=CC=C2NCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=C1	REAL000000126720	0	43	0.0	-59.51	336.18	1.64	-57.87
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC12CCCS(=O)(=O)C2	REAL000000126723	0	43	0.0	-67.41	313.13	2.22	-65.19
[NH3+][C@@H](CC(=O)N1CCCC12CCCS(=O)(=O)C2)C(=O)[O-]	REAL000000126724	0	40	0.0	-41.21	292.75	1.55	-39.66
COCCC1(C)CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCO1	REAL000000126730	0	46	0.0	-47.45	336.10	2.60	-44.85
O=C([O-])C1(C(=O)N2CC3(CCC3)C(F)(CO)C2)C[NH2+]CCO1	REAL000000126732	0	43	0.0	-62.99	321.99	1.96	-61.03
O=C([O-])C1(C(=O)NC2CCC2C2=CC=CC=C2Cl)C[NH2+]CCO1	REAL000000126734	0	42	0.0	-48.94	336.68	6.76	-42.18
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCC1C1=CC=CC=C1Cl	REAL000000126735	0	40	0.0	-60.70	330.34	6.30	-54.40
CC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C(C)C=C1Cl	REAL000000126738	0	38	0.0	-49.20	312.16	5.46	-43.74
CC(C)(C)C1=CC=C(C2(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2)C=C1	REAL000000126741	0	52	0.0	-59.98	391.67	7.43	-52.55
CC(C)(C)C1=CC=C(C2(NC(=O)C[C@H]([NH3+])C(=O)[O-])CCC2)C=C1	REAL000000126742	0	49	0.0	-30.98	369.34	6.69	-24.29
O=C([O-])C1(C(=O)NC2=NN=C(CC3CC3)S2)C[NH2+]CCO1	REAL000000126744	0	37	0.0	-52.23	315.36	3.95	-48.28
COC1=CC=C(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2C)C=C1F	REAL000000126746	0	49	0.0	-55.66	367.37	6.26	-49.40
COC1=CC=C(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2C)C=C1F	REAL000000126747	0	47	0.0	-62.07	361.07	5.62	-56.46
COC1=CC=C(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2C)C=C1F	REAL000000126748	0	44	0.0	-34.87	341.27	5.17	-29.70
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC=C1OCC1CCCCC1	REAL000000126751	0	50	0.0	-59.01	385.53	6.78	-52.23
[NH3+][C@@H](CC(=O)NC1=CC=CC=C1OCC1CCCCC1)C(=O)[O-]	REAL000000126752	0	47	0.0	-31.14	363.31	6.16	-24.98
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCN(C2=CC=C(Br)C=C2)C1=O	REAL000000126754	0	41	0.0	-63.19	354.01	4.22	-58.97
[NH3+][C@@H](CC(=O)NC1CCN(C2=CC=C(Br)C=C2)C1=O)C(=O)[O-]	REAL000000126755	0	38	0.0	-43.19	332.13	3.62	-39.57
CC(C)C1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(F)=C1	REAL000000126757	0	41	0.0	-48.31	323.97	5.54	-42.77
CN1CC2(CC1=O)CCCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000126759	0	46	0.0	-52.27	332.42	3.81	-48.46
O=C([O-])C1(C(=O)NCC2(C(F)(F)F)CC3(CCC3)C2)C[NH2+]CCO1	REAL000000126761	0	45	0.0	-47.27	350.52	5.57	-41.70
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C(F)(F)F)CC2(CCC2)C1	REAL000000126762	0	43	0.0	-57.39	343.33	5.03	-52.36
[NH3+][C@@H](CC(=O)NCC1(C(F)(F)F)CC2(CCC2)C1)C(=O)[O-]	REAL000000126763	0	40	0.0	-30.44	320.54	4.43	-26.01
O=C([O-])C1(C(=O)NCCC2CCC3=CC=CC=C3C2)C[NH2+]CCO1	REAL000000126765	0	48	0.0	-51.50	365.71	6.77	-44.73
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1CCC2=CC=CC=C2C1	REAL000000126766	0	46	0.0	-61.35	358.54	6.23	-55.12
CC1=CC=C(C2CCC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)C=C1	REAL000000126768	0	51	0.0	-50.80	385.88	7.50	-43.30
CC1=CC=C(C2CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C=C1	REAL000000126769	0	49	0.0	-60.62	378.72	6.95	-53.66
CC1=CC=C(C2CCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C=C1	REAL000000126770	0	46	0.0	-32.62	356.47	6.34	-26.28
CC1(C)CC(CO)(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000126772	0	45	0.0	-50.16	336.25	1.00	-49.16
O=C([O-])C1(C(=O)NC(CF)C2=CC=CC(Cl)=C2)C[NH2+]CCO1	REAL000000126774	0	38	0.0	-49.93	322.77	5.14	-44.80
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CF)C1=CC=CC(Cl)=C1	REAL000000126775	0	36	0.0	-62.21	315.57	4.59	-57.62
CCOC(=O)C1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2(CC(F)(F)C2)C1	REAL000000126778	0	46	0.0	-67.11	380.13	5.11	-62.00
CCOC(=O)C1(NC(=O)C[C@H]([NH3+])C(=O)[O-])CC2(CC(F)(F)C2)C1	REAL000000126779	0	43	0.0	-35.76	357.82	4.55	-31.21
CCOC(=O)C12CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)OC2C1=CN(C)N=C1	REAL000000126781	0	54	0.0	-65.74	436.99	3.57	-62.17
CCOC(=O)C12CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)OC2C1=CN(C)N=C1	REAL000000126782	0	51	0.0	-38.64	414.58	2.96	-35.68
O=C([O-])C1(C(=O)NC2CCC3(CC3(F)F)C2)C[NH2+]CCO1	REAL000000126783	0	39	0.0	-49.91	313.69	4.26	-45.65
CC(C)N(CCC1=CC=C(F)C=C1F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126786	0	45	0.0	-61.32	358.22	7.40	-53.92
CC(C)N(CCC1=CC=C(F)C=C1F)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126787	0	42	0.0	-33.56	339.84	6.81	-26.76
CCN1C=NC2=C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C21CCOCC1	REAL000000126789	0	51	0.0	-64.39	370.17	5.56	-58.83
CCN1C=NC2=C1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C21CCOCC1	REAL000000126790	0	48	0.0	-35.53	350.14	5.35	-30.19
O=C([O-])C1(C(=O)NCC2CCCC(F)(F)CC2)C[NH2+]CCO1	REAL000000126792	0	44	0.0	-53.02	328.13	4.75	-48.27
CCNC(=O)[C@@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C(C)C	REAL000000126794	0	44	0.0	-54.73	336.93	1.72	-53.00
CC(O)C[N@@H+]1CCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C(C)C1	REAL000000126796	1	51	0.0	-78.24	368.49	6.67	-71.57
CC(O)C[N@H+]1CCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C(C)C1	REAL000000126796	1	51	0.0	-90.11	369.42	6.73	-83.38
CC(C)NS(=O)(=O)NCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126797	0	44	0.0	-59.40	358.07	-3.03	-62.43
CC(C)NS(=O)(=O)NCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126798	0	42	0.0	-66.65	350.87	-3.58	-70.23
C[NH+](C)C1CN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C2(C1)CCOCC2	REAL000000126802	0	55	0.0	-77.04	382.59	9.36	-67.67
O=C([O-])C1(C(=O)NC2CCCC3C2C3(F)F)C[NH2+]CCO1	REAL000000126803	0	39	0.0	-50.49	304.25	4.06	-46.43
O=C([O-])C1(C(=O)NC2=CC=C(C3(CO)CCCC3)C=C2)C[NH2+]CCO1	REAL000000126805	0	49	0.0	-50.62	366.69	4.03	-46.59
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C2(CO)CCCC2)C=C1	REAL000000126806	0	47	0.0	-62.15	360.21	3.54	-58.61
[NH3+][C@@H](CC(=O)NC1=CC=C(C2(CO)CCCC2)C=C1)C(=O)[O-]	REAL000000126807	0	44	0.0	-33.48	337.19	2.93	-30.55
CN(C(=O)C1CCC2(CC2C(=O)[O-])C1)C1CCN(C2=CC=[NH+]C=C2)C1	REAL000000126810	0	50	0.0	-66.68	374.59	8.09	-58.60
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](CC1=CC=CC=C1)C1=NNC=N1	REAL000000126811	0	42	0.0	-63.91	351.91	4.83	-59.07
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](CC1=CC=CC=C1)C1=NN=CN1	REAL000000126811	1	42	0.0	-64.22	351.37	5.21	-59.01
[NH3+][C@@H](CC(=O)N[C@H](CC1=CC=CC=C1)C1=NNC=N1)C(=O)[O-]	REAL000000126812	0	39	0.0	-36.31	329.66	4.22	-32.09
[NH3+][C@@H](CC(=O)N[C@H](CC1=CC=CC=C1)C1=NN=CN1)C(=O)[O-]	REAL000000126812	1	39	0.0	-37.43	328.99	4.63	-32.80
C[C@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000126814	0	48	0.0	-52.39	376.59	7.97	-44.42
C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000126815	0	46	0.0	-62.60	369.41	7.43	-55.18
C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000126816	0	43	0.0	-34.04	347.18	6.81	-27.23
O=C([O-])C1(C(=O)NC2=NNC(CC3=CC=CC=C3)=C2)C[NH2+]CCO1	REAL000000126818	0	42	0.0	-52.17	341.21	5.23	-46.94
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NNC(CC2=CC=CC=C2)=C1	REAL000000126819	0	40	0.0	-64.63	334.03	4.76	-59.87
CC(C)(C)C1=CC=CN=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126821	0	46	0.0	-48.68	342.23	4.43	-44.25
CS(=O)(=O)C1=CC=CN=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126823	0	40	0.0	-56.24	326.55	-0.42	-56.66
CS(=O)(=O)C1=CC=CN=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126824	0	38	0.0	-67.07	316.99	-0.45	-67.52
CS(=O)(=O)C1=CC=CN=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126825	0	35	0.0	-38.65	301.17	-1.64	-40.29
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1C(F)(F)F)C(F)F	REAL000000126828	0	39	0.0	-63.91	331.68	4.94	-58.97
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1C(F)(F)F)C(F)F)C(=O)[O-]	REAL000000126829	0	36	0.0	-32.78	309.00	4.91	-27.87
O=C([O-])C1(C(=O)NC2=CC=CC(N3CCSCC3)=N2)C[NH2+]CCO1	REAL000000126831	0	44	0.0	-51.98	349.34	5.52	-46.47
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(N2CCSCC2)=N1	REAL000000126832	0	42	0.0	-64.25	342.24	5.05	-59.20
[NH3+][C@@H](CC(=O)NC1=CC=CC(N2CCSCC2)=N1)C(=O)[O-]	REAL000000126833	0	39	0.0	-34.87	319.86	4.46	-30.41
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=C(C1)NC1=CC=C(Br)C=C12	REAL000000126835	0	41	0.0	-61.14	344.92	5.89	-55.24
[NH3+][C@@H](CC(=O)N1CCC2=C(C1)NC1=CC=C(Br)C=C12)C(=O)[O-]	REAL000000126836	0	38	0.0	-34.05	325.30	5.44	-28.62
CN1N=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1Cl	REAL000000126837	0	35	0.0	-49.92	303.92	1.73	-48.19
O=C([O-])C1(C(=O)NC2CCNC3=NC=CC=C32)C[NH2+]CCO1	REAL000000126839	0	40	0.0	-55.13	308.68	1.91	-53.23
O=C([O-])C1(C(=O)N2CCCC(O)(C(F)F)C2)C[NH2+]CCO1	REAL000000126840	0	39	0.0	-57.63	299.37	1.36	-56.27
O=C([O-])C1(C(=O)N2CCOC3(CCS(=O)(=O)CC3)CC2)C[NH2+]CCO1	REAL000000126842	0	49	0.0	-54.49	350.18	1.19	-53.30
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOC2(CCS(=O)(=O)CC2)CC1	REAL000000126843	0	47	0.0	-67.74	350.35	0.88	-66.86
[NH3+][C@@H](CC(=O)N1CCOC2(CCS(=O)(=O)CC2)CC1)C(=O)[O-]	REAL000000126844	0	44	0.0	-40.04	328.25	0.18	-39.87
O=C([O-])C1(C(=O)NC2C3CCCC3C2OCC2=CC=CC=C2)C[NH2+]CCO1	REAL000000126846	0	53	0.0	-55.59	396.92	7.99	-47.60
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1C2CCCC2C1OCC1=CC=CC=C1	REAL000000126847	0	51	0.0	-60.69	393.71	7.16	-53.53
[NH3+][C@@H](CC(=O)NC1C2CCCC2C1OCC1=CC=CC=C1)C(=O)[O-]	REAL000000126848	0	48	0.0	-30.91	378.25	5.98	-24.93
CC1=CC=C(C2=NC3=CC=CC=C3S2)C=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126850	0	47	0.0	-52.20	387.88	7.54	-44.67
CC1=CC=C(C2=NC3=CC=CC=C3S2)C=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126851	0	45	0.0	-68.35	380.64	7.08	-61.28
CC1=CC=C(C2=NC3=CC=CC=C3S2)C=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126852	0	42	0.0	-37.84	357.85	6.47	-31.38
O=C([O-])C1(C(=O)NC2=CN(CC3CCC[NH2+]3)N=C2)CNCCO1	REAL000000126853	1	44	0.0	-66.82	341.86	1.43	-65.39
CC(C)(C)[N@@H+]1CCCC(NC(=O)C2(C(=O)[O-])CNCCO2)C1	REAL000000126855	1	49	0.0	-58.25	342.90	3.64	-54.61
CC(C)(C)[N@H+]1CCCC(NC(=O)C2(C(=O)[O-])CNCCO2)C1	REAL000000126855	1	49	0.0	-59.71	345.79	3.74	-55.97
CC(C)(C)[N@@H+]1CCCC(NC(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL000000126856	0	53	0.0	-71.70	375.49	9.49	-62.21
CC(C)(C)[N@H+]1CCCC(NC(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL000000126856	1	53	0.0	-81.22	381.87	9.00	-72.22
O=C([O-])C1(C(=O)NCC2=NC(CC(F)(F)F)=CS2)C[NH2+]CCO1	REAL000000126857	0	37	0.0	-59.07	330.24	2.73	-56.34
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NC(CC(F)(F)F)=CS1	REAL000000126858	0	35	0.0	-66.38	323.08	2.18	-64.20
[NH3+][C@@H](CC(=O)NCC1=NC(CC(F)(F)F)=CS1)C(=O)[O-]	REAL000000126859	0	32	0.0	-36.87	300.85	1.56	-35.31
CC1=CC=C(OCCN(C)C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000126861	0	45	0.0	-55.96	344.44	6.47	-49.49
NS(=O)(=O)C1=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCN2N=C1	REAL000000126863	0	41	0.0	-50.42	331.54	-2.26	-52.69
NS(=O)(=O)C1=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN2N=C1	REAL000000126864	0	39	0.0	-72.96	326.01	-3.02	-75.98
NS(=O)(=O)C1=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCN2N=C1	REAL000000126865	0	36	0.0	-43.17	307.37	-3.35	-46.53
COC1=CC(C(F)CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1Cl	REAL000000126867	0	42	0.0	-55.73	356.72	4.35	-51.39
COC1=CC(C(F)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1Cl	REAL000000126868	0	40	0.0	-65.68	349.51	3.82	-61.86
COC1=CC(C(F)CNC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1Cl	REAL000000126869	0	37	0.0	-35.84	327.27	3.20	-32.64
CC1=CC=C(C(F)CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1C	REAL000000126871	0	44	0.0	-54.20	349.64	5.70	-48.51
COC1=CC=CC(NC(=O)CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000126873	0	43	0.0	-58.71	347.28	1.40	-57.32
COC1=CC=CC(NC(=O)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000126874	0	41	0.0	-67.87	340.37	0.82	-67.04
COC1=CC=C2C(=C1)CCN2C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126876	0	40	0.0	-50.99	306.69	4.86	-46.14
COC1=CC(F)=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1OC	REAL000000126878	0	43	0.0	-51.17	349.29	2.93	-48.23
COC1=CC(F)=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1OC	REAL000000126879	0	41	0.0	-61.68	342.12	2.38	-59.30
COC1=CC(F)=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1OC	REAL000000126880	0	38	0.0	-34.28	319.72	1.79	-32.48
COC(=O)C1(C2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2)CCCC1	REAL000000126882	0	51	0.0	-51.73	390.00	7.13	-44.59
COC(=O)C1(C2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)CCCC1	REAL000000126883	0	49	0.0	-64.10	382.89	6.65	-57.46
COC(=O)C1(C2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2)CCCC1	REAL000000126884	0	46	0.0	-36.54	360.33	6.07	-30.47
CC1=CC=C(C23CC2CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C3)C=C1	REAL000000126886	0	46	0.0	-53.69	353.09	7.84	-45.85
CC1=CC=C(C23CC2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C3)C=C1	REAL000000126887	0	44	0.0	-59.85	347.25	7.46	-52.39
COC1=CC=CC(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL000000126889	0	47	0.0	-62.01	382.16	6.49	-55.52
COC1=CC=CC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC=C2)=C1	REAL000000126890	0	44	0.0	-34.09	359.81	5.91	-28.19
CC(C)(C)C1=CC=CC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL000000126892	0	52	0.0	-33.86	423.35	9.42	-24.44
CS(=O)(=O)C1=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)SC=C1	REAL000000126893	0	38	0.0	-54.42	326.58	1.05	-53.37
CS(=O)(=O)C1=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])SC=C1	REAL000000126894	0	36	0.0	-68.13	318.16	0.45	-67.68
CS(=O)(=O)C1=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])SC=C1	REAL000000126895	0	33	0.0	-40.17	297.02	-0.09	-40.26
CN1C=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C2=CC=CC=C21	REAL000000126897	0	42	0.0	-57.18	339.24	5.46	-51.72
COC(=O)C1CCC2(CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)CC1	REAL000000126899	0	51	0.0	-52.54	386.09	5.63	-46.91
COC(=O)C1CCC2(CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)CC1	REAL000000126900	0	49	0.0	-64.51	378.96	5.09	-59.42
COC(=O)C1CCC2(CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2)CC1	REAL000000126901	0	46	0.0	-36.05	356.53	4.51	-31.55
O=C([O-])C1(C(=O)NC2CC3(C2)CC2CCC3C2)C[NH2+]CCO1	REAL000000126903	0	46	0.0	-49.80	337.64	5.46	-44.35
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCN(C2=CC=C(Br)C=C2)C1=O	REAL000000126906	0	44	0.0	-69.96	376.84	5.09	-64.88
[NH3+][C@@H](CC(=O)NC1CCCN(C2=CC=C(Br)C=C2)C1=O)C(=O)[O-]	REAL000000126907	0	41	0.0	-39.85	354.06	4.46	-35.39
CC(C)(CC1=CNC2=CC=C(Br)C=C12)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126908	0	46	0.0	-61.15	375.07	5.34	-55.81
CC(C)(CC1=CNC2=CC=C(Br)C=C12)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126909	0	43	0.0	-33.99	352.54	4.74	-29.25
CC(C)C1COCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000126910	0	45	0.0	-53.64	319.87	4.06	-49.58
C[C@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=CC(OC(F)(F)F)=C1	REAL000000126912	0	42	0.0	-48.44	348.38	4.32	-44.11
C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC(OC(F)(F)F)=C1	REAL000000126913	0	40	0.0	-62.96	341.22	3.78	-59.18
C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC(OC(F)(F)F)=C1	REAL000000126914	0	37	0.0	-33.66	318.83	3.19	-30.47
CN1C(C)(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCS1(=O)=O	REAL000000126916	0	43	0.0	-69.23	337.87	-0.04	-69.26
CN1C(C)(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCS1(=O)=O	REAL000000126917	0	41	0.0	-70.18	330.77	-0.58	-70.76
[NH3+][C@@H](CC(=O)NC(C1=CC=C(Cl)C=C1)C1=CC=C(OC(F)F)N=C1)C(=O)[O-]	REAL000000126919	0	43	0.0	-39.40	385.49	4.46	-34.94
CC1=C2C(=CC=C1)C(CCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)=CN2C	REAL000000126921	0	48	0.0	-52.49	375.05	6.65	-45.84
CC1=C2C(=CC=C1)C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CN2C	REAL000000126922	0	46	0.0	-63.14	367.87	6.11	-57.03
CC1=C2C(=CC=C1)C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])=CN2C	REAL000000126923	0	43	0.0	-35.32	345.49	5.52	-29.81
O=C([O-])C1(C(=O)N2CCCC3(CCCO3)CC2)C[NH2+]CCO1	REAL000000126925	0	46	0.0	-46.40	321.41	5.04	-41.36
O=C([O-])C1(C(=O)NC2=NC=C(CC3=CC=C(Cl)C=C3)S2)C[NH2+]CCO1	REAL000000126927	0	41	0.0	-51.71	365.37	7.18	-44.53
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NC=C(CC2=CC=C(Cl)C=C2)S1	REAL000000126928	0	39	0.0	-64.98	358.20	6.70	-58.28
[NH3+][C@@H](CC(=O)NC1=NC=C(CC2=CC=C(Cl)C=C2)S1)C(=O)[O-]	REAL000000126929	0	36	0.0	-35.47	335.81	6.11	-29.36
CN(CC1CCCCC12CCC2)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126931	0	51	0.0	-46.07	348.29	7.09	-38.98
C[C@@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000126933	0	48	0.0	-50.60	376.58	7.97	-42.63
C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000126934	0	46	0.0	-60.65	369.39	7.43	-53.22
C[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000126935	0	43	0.0	-33.48	347.18	6.81	-26.67
COC(=O)CC1CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCO1	REAL000000126937	0	45	0.0	-56.69	353.71	3.06	-53.63
COC(=O)CC1CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCO1	REAL000000126938	0	43	0.0	-62.65	342.71	2.88	-59.77
N#CC1=CC=CC(CC2=CN=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)S2)=C1	REAL000000126941	0	42	0.0	-55.14	369.50	7.05	-48.09
N#CC1=CC=CC(CC2=CN=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])S2)=C1	REAL000000126942	0	40	0.0	-68.51	362.33	6.57	-61.94
N#CC1=CC=CC(CC2=CN=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])S2)=C1	REAL000000126943	0	37	0.0	-39.47	340.09	5.96	-33.51
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CC1CC1)C1=CC=CC(Br)=C1	REAL000000126947	0	43	0.0	-59.44	362.50	6.79	-52.64
[NH3+][C@@H](CC(=O)NC(CC1CC1)C1=CC=CC(Br)=C1)C(=O)[O-]	REAL000000126948	0	40	0.0	-33.52	348.57	6.72	-26.80
O=C([O-])C1(C(=O)NCC23CC(CO)(CO2)CCC3)C[NH2+]CCO1	REAL000000126950	0	47	0.0	-50.60	347.60	-0.04	-50.63
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC12CC(CO)(CO1)CCC2	REAL000000126951	0	45	0.0	-63.70	338.70	-0.54	-64.24
COC1=CC=C(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)C=C1C	REAL000000126955	0	52	0.0	-51.07	384.72	7.20	-43.87
COC1=CC=C(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)C=C1C	REAL000000126956	0	50	0.0	-60.75	379.35	6.60	-54.15
COC1=CC=C(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)C=C1C	REAL000000126957	0	47	0.0	-33.20	359.81	6.18	-27.02
O=C([O-])C1(C(=O)NC2=CC=CC(C3CCC(F)(F)CC3)=C2)C[NH2+]CCO1	REAL000000126959	0	48	0.0	-52.70	371.95	7.44	-45.26
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(C2CCC(F)(F)CC2)=C1	REAL000000126960	0	46	0.0	-64.29	364.87	6.96	-57.33
[NH3+][C@@H](CC(=O)NC1=CC=CC(C2CCC(F)(F)CC2)=C1)C(=O)[O-]	REAL000000126961	0	43	0.0	-34.44	342.07	6.37	-28.07
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOCCC1C1=CC=CC=C1	REAL000000126963	0	44	0.0	-60.95	329.90	5.01	-55.95
CO[C@@H]1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)[C@H]2COC[C@H]21	REAL000000126965	0	41	0.0	-51.14	309.37	1.29	-49.85
O=C([O-])C1(C(=O)NCC2=CN(C3=CC=CC=C3)N=C2)C[NH2+]CCO1	REAL000000126967	0	42	0.0	-53.56	343.72	4.90	-48.66
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CN(C2=CC=CC=C2)N=C1	REAL000000126968	0	40	0.0	-63.17	336.55	4.34	-58.83
O=C([O-])C1(C(=O)N2CCC(C(=O)NC3CC3)CC2)C[NH2+]CCO1	REAL000000126970	0	46	0.0	-55.75	347.34	3.53	-52.22
CC(C)(CC1=CNC2=CC=CC=C12)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126972	0	46	0.0	-61.52	353.72	4.72	-56.80
CC(C)(CC1=CNC2=CC=CC=C12)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126973	0	43	0.0	-34.35	331.50	4.10	-30.25
O=C([O-])C1(C(=O)NCC2=CC(C3=CC=CC=C3)=NN2)C[NH2+]CCO1	REAL000000126975	0	42	0.0	-53.82	344.29	3.59	-50.23
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC(C2=CC=CC=C2)=NN1	REAL000000126976	0	40	0.0	-64.48	337.12	3.03	-61.45
CC(C)OC1=CC=CC=C1[C@@H](C)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126978	0	48	0.0	-49.64	369.46	5.50	-44.14
CC(C)OC1=CC=CC=C1[C@@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126979	0	46	0.0	-60.11	362.30	4.96	-55.15
O=C([O-])C1(C(=O)N2CCC3(CC2)C(=O)NC2=CC=CC=C23)C[NH2+]CCO1	REAL000000126981	0	47	0.0	-47.22	349.81	4.61	-42.61
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(CC1)C(=O)NC1=CC=CC=C12	REAL000000126982	0	45	0.0	-66.12	344.48	4.02	-62.11
[NH3+][C@@H](CC(=O)N1CCC2(CC1)C(=O)NC1=CC=CC=C12)C(=O)[O-]	REAL000000126983	0	42	0.0	-35.42	324.91	3.59	-31.83
COC(=O)C(CC1=CSC=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126985	0	41	0.0	-57.45	346.69	4.51	-52.94
COC(=O)C(CC1=CSC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000126986	0	39	0.0	-60.32	342.23	4.03	-56.28
COC(=O)C(CC1=CSC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000126987	0	36	0.0	-33.05	319.85	3.46	-29.58
CC1=NC(Cl)=CC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000126990	0	37	0.0	-54.25	314.14	2.79	-51.46
O=C([O-])C1(C(=O)NCCC2CCCCC2(F)F)C[NH2+]CCO1	REAL000000126992	0	44	0.0	-51.63	337.04	4.70	-46.93
COC1=CC(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=CC=C1C	REAL000000126994	0	52	0.0	-51.08	384.75	7.20	-43.88
COC1=CC(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=CC=C1C	REAL000000126995	0	50	0.0	-60.94	379.35	6.60	-54.34
COC1=CC(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)=CC=C1C	REAL000000126996	0	47	0.0	-33.70	359.97	6.16	-27.54
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC(Br)=C(Cl)C=C2C1	REAL000000126998	0	37	0.0	-60.17	327.69	6.35	-53.82
[NH3+][C@@H](CC(=O)N1CCC2=CC(Br)=C(Cl)C=C2C1)C(=O)[O-]	REAL000000126999	0	34	0.0	-33.24	308.02	5.90	-27.34
C[NH+](C)C[C@H](NC(=O)C1CCC2(CC2C(=O)[O-])C1)C1=CC=CC=C1	REAL000000127000	0	50	0.0	-67.44	379.03	10.49	-56.95
CN(C)C1=CC=C(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=N1	REAL000000127001	0	45	0.0	-54.97	355.06	4.28	-50.69
C[N@@H+]1CC(NC(=O)C2(C(=O)[O-])CNCCO2)CC12CCCC2	REAL000000127003	1	47	0.0	-55.29	342.85	3.17	-52.12
C[N@H+]1CC(NC(=O)C2(C(=O)[O-])CNCCO2)CC12CCCC2	REAL000000127003	1	47	0.0	-63.04	345.54	3.52	-59.52
C[N@@H+]1CC(NC(=O)C2CCC3(CC3C(=O)[O-])C2)CC12CCCC2	REAL000000127004	0	51	0.0	-69.87	367.07	8.89	-60.99
C[N@H+]1CC(NC(=O)C2CCC3(CC3C(=O)[O-])C2)CC12CCCC2	REAL000000127004	1	51	0.0	-78.14	371.81	8.91	-69.23
CC1(C)OC2(CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)NC1=O	REAL000000127006	0	47	0.0	-50.22	343.46	0.61	-49.61
CC1(C)OC2(CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)NC1=O	REAL000000127007	0	45	0.0	-64.63	338.00	0.00	-64.63
CC1C(C2=CC=C(F)C(F)=C2)CCN1C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127009	0	45	0.0	-58.94	341.17	6.93	-52.01
CC1C(C2=CC=C(F)C(F)=C2)CCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127010	0	43	0.0	-62.26	337.42	6.35	-55.91
CC1C(C2=CC=C(F)C(F)=C2)CCN1C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000127011	0	40	0.0	-34.95	318.33	5.89	-29.06
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(S(N)(=O)=O)C=C1	REAL000000127013	0	40	0.0	-57.00	327.63	0.18	-56.83
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(S(N)(=O)=O)C=C1	REAL000000127014	0	38	0.0	-68.62	323.89	-0.47	-69.09
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(S(N)(=O)=O)C=C1	REAL000000127015	0	35	0.0	-40.08	305.57	-0.87	-40.95
CCOC(=O)C1=C(C)N=C(N(C)C(=O)C2(C(=O)[O-])C[NH2+]CCO2)O1	REAL000000127017	0	43	0.0	-51.02	341.73	4.26	-46.76
CCOC(=O)C1=C(C)N=C(N(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-])O1	REAL000000127018	0	41	0.0	-67.87	338.90	3.68	-64.19
CCOC(=O)C1=CN=C(N(C)C(=O)C2(C(=O)[O-])C[NH2+]CCO2)O1	REAL000000127020	0	40	0.0	-50.98	323.88	3.08	-47.90
O=C([O-])C1(C(=O)N[C@@H]2CCC[C@@H]2C2=CC=CC=C2)C[NH2+]CCO1	REAL000000127022	0	45	0.0	-52.24	339.54	6.54	-45.69
O=C([O-])C1(C(=O)N2CCCC(C3=CC(O)=CC(F)=C3)C2)C[NH2+]CCO1	REAL000000127024	0	46	0.0	-50.40	352.52	4.35	-46.05
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC(C2=CC(O)=CC(F)=C2)C1	REAL000000127025	0	44	0.0	-61.47	346.98	3.76	-57.71
[NH3+][C@@H](CC(=O)N1CCCC(C2=CC(O)=CC(F)=C2)C1)C(=O)[O-]	REAL000000127026	0	41	0.0	-34.42	327.77	3.31	-31.11
O=C([O-])C1(C(=O)NC2=C(Cl)C=C3C=CC=CC3=C2)C[NH2+]CCO1	REAL000000127028	0	38	0.0	-51.86	319.04	6.36	-45.50
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=C(Cl)C=C2C=CC=CC2=C1	REAL000000127029	0	36	0.0	-60.40	312.66	5.92	-54.48
CC1=CC=CC(NC(=O)NCC2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=C1	REAL000000127031	0	54	0.0	-56.80	416.06	4.97	-51.82
CC1=CC=CC(NC(=O)NCC2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=C1	REAL000000127032	0	52	0.0	-65.54	411.00	4.38	-61.16
CC1=CC=CC(NC(=O)NCC2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)=C1	REAL000000127033	0	49	0.0	-38.68	392.67	3.94	-34.73
O=C([O-])C1(C(=O)N2CCC3(C2)CCS(=O)(=O)CC3)C[NH2+]CCO1	REAL000000127035	0	45	0.0	-60.12	333.55	1.59	-58.53
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(C1)CCS(=O)(=O)CC2	REAL000000127036	0	43	0.0	-69.39	331.64	1.06	-68.32
[NH3+][C@@H](CC(=O)N1CCC2(C1)CCS(=O)(=O)CC2)C(=O)[O-]	REAL000000127037	0	40	0.0	-40.99	310.54	0.57	-40.42
CC1=CC=C(Cl)C(C2CCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000127039	0	43	0.0	-58.09	350.11	7.55	-50.54
CC1=CC=C(Cl)C(C2CCCN2C(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000127040	0	40	0.0	-32.06	330.74	7.13	-24.93
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(F)C=C1I	REAL000000127042	0	33	0.0	-61.33	304.07	6.22	-55.11
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(F)C=C1I	REAL000000127043	0	30	0.0	-33.35	285.46	5.79	-27.55
O=C([O-])C1(C(=O)N[C@H]2CCC[C@H]2C2=CC=CC=C2)C[NH2+]CCO1	REAL000000127044	0	45	0.0	-52.25	339.73	6.56	-45.69
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](C1=CC=C(C(F)(F)F)C=C1)C(F)F	REAL000000127046	0	39	0.0	-64.36	344.90	5.19	-59.17
[NH3+][C@@H](CC(=O)N[C@@H](C1=CC=C(C(F)(F)F)C=C1)C(F)F)C(=O)[O-]	REAL000000127047	0	36	0.0	-36.28	320.43	4.63	-31.64
O=C([O-])C1(C(=O)N2CCC3=CC(F)=C(O)C=C3C2)C[NH2+]CCO1	REAL000000127049	0	40	0.0	-53.17	313.59	3.12	-50.05
O=C([O-])C1(C(=O)N2CCC3=CC(O)=CC(Br)=C3C2)C[NH2+]CCO1	REAL000000127051	0	40	0.0	-51.43	325.81	3.52	-47.91
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC(O)=CC(Br)=C2C1	REAL000000127052	0	38	0.0	-58.27	321.06	2.93	-55.34
[NH3+][C@@H](CC(=O)N1CCC2=CC(O)=CC(Br)=C2C1)C(=O)[O-]	REAL000000127053	0	35	0.0	-33.04	301.35	2.46	-30.58
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=CC=C1Cl)C1CCCCC1	REAL000000127055	0	49	0.0	-59.63	384.95	8.26	-51.36
[NH3+][C@@H](CC(=O)NC(C1=CC=CC=C1Cl)C1CCCCC1)C(=O)[O-]	REAL000000127056	0	46	0.0	-32.25	359.33	7.31	-24.94
O=C([O-])C1(C(=O)NC2CC3(C2)CCC(CO)CC3)C[NH2+]CCO1	REAL000000127058	0	49	0.0	-50.89	362.97	2.33	-48.56
O=C([O-])C1(C(=O)N2CCC(O)C3(CCOCC3)C2)C[NH2+]CCO1	REAL000000127060	0	47	0.0	-49.97	326.14	1.02	-48.95
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(O)C2(CCOCC2)C1	REAL000000127061	0	45	0.0	-59.02	323.05	0.47	-58.55
CCOC(=O)C1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC2(CCC2)C1	REAL000000127063	0	51	0.0	-55.59	392.37	6.04	-49.55
CCOC(=O)C1(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2(CCC2)C1	REAL000000127064	0	49	0.0	-59.99	381.58	5.81	-54.19
CCOC(=O)C1(CNC(=O)C[C@H]([NH3+])C(=O)[O-])CC2(CCC2)C1	REAL000000127065	0	46	0.0	-32.61	359.28	5.21	-27.40
O=C([O-])C1(C(=O)NCC2=CC=CC3=C2CCCC3)C[NH2+]CCO1	REAL000000127067	0	45	0.0	-50.79	343.39	6.01	-44.78
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](C1=CC=CC(C(F)(F)F)=C1)C(F)F	REAL000000127069	0	39	0.0	-63.95	344.90	5.19	-58.77
[NH3+][C@@H](CC(=O)N[C@@H](C1=CC=CC(C(F)(F)F)=C1)C(F)F)C(=O)[O-]	REAL000000127070	0	36	0.0	-35.49	322.98	4.59	-30.90
O=C([O-])C1(C(=O)N2CCCC(C3=CC=CC(O)=C3F)C2)C[NH2+]CCO1	REAL000000127072	0	46	0.0	-61.07	350.96	4.32	-56.76
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC(C2=CC=CC(O)=C2F)C1	REAL000000127073	0	44	0.0	-66.78	345.36	3.72	-63.06
[NH3+][C@@H](CC(=O)N1CCCC(C2=CC=CC(O)=C2F)C1)C(=O)[O-]	REAL000000127074	0	41	0.0	-34.10	325.65	3.29	-30.81
COC1=CC=C2C(=C1)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2C(C)C	REAL000000127076	0	50	0.0	-62.17	368.86	6.49	-55.68
COC1=CC=C2C(=C1)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2C(C)C	REAL000000127077	0	47	0.0	-32.44	352.75	6.28	-26.15
O=C([O-])C1(C(=O)N2CCN3N=C(Br)N=C3C2)C[NH2+]CCO1	REAL000000127079	0	35	0.0	-56.66	293.90	3.38	-53.27
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN2N=C(Br)N=C2C1	REAL000000127080	0	33	0.0	-64.28	289.21	2.74	-61.54
[NH3+][C@@H](CC(=O)N1CCN2N=C(Br)N=C2C1)C(=O)[O-]	REAL000000127081	0	30	0.0	-36.96	269.40	2.33	-34.63
CN1N=C(C(F)F)C=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127083	0	38	0.0	-56.93	321.15	2.11	-54.81
CC1(C(F)(F)F)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000127085	0	41	0.0	-51.29	307.22	4.85	-46.44
CN1C=C(C23CCC2CCN3C(=O)[C@@H]([NH3+])CCC(=O)[O-])C=N1	REAL000000127087	0	44	0.0	-64.03	339.39	4.67	-59.36
CCOC(=O)C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C12CCC2	REAL000000127089	0	46	0.0	-61.13	351.00	5.43	-55.70
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=CC(Br)=CC=C1Cl	REAL000000127091	0	40	0.0	-59.19	349.99	7.49	-51.70
[NH3+][C@@H](CC(=O)N1CCCC1C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL000000127092	0	37	0.0	-30.62	331.01	7.06	-23.57
O=C([O-])C1(C(=O)NCC23CCCCC2C3(F)F)C[NH2+]CCO1	REAL000000127094	0	42	0.0	-55.40	320.06	4.70	-50.70
O=C([O-])C1(C(=O)NC2=CC=NN2C2CC2(F)F)C[NH2+]CCO1	REAL000000127096	0	36	0.0	-53.76	302.08	4.12	-49.63
CSCC1(C)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000127098	0	45	0.0	-48.04	332.00	5.65	-42.40
CC(N(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1(S(C)(=O)=O)CC1	REAL000000127100	0	42	0.0	-72.54	324.19	1.56	-70.97
COC1=CC=CC=C1N1CCN(CCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000127103	1	57	0.0	-62.88	438.32	2.36	-60.53
COC1=CC=CC=C1N1CCN(CCCNC(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000127104	1	54	0.0	-34.98	411.24	1.74	-33.24
COC1=CC=C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=C1	REAL000000127105	0	46	0.0	-50.28	335.79	5.56	-44.72
COC1=CC=C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=C1	REAL000000127106	0	44	0.0	-62.04	335.09	5.18	-56.86
NS(=O)(=O)C1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000127108	0	40	0.0	-57.56	311.31	-1.35	-58.91
CC(C)C1C2=CC=CC=C2CCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127110	0	46	0.0	-58.42	342.48	7.42	-50.99
CS(C)(=O)=NC(=O)C1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000127112	0	44	0.0	-67.32	366.83	1.82	-65.50
CS(C)(=O)=NC(=O)C1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000127113	0	42	0.0	-82.01	359.72	1.35	-80.66
CS(C)(=O)=NC(=O)C1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000127114	0	39	0.0	-52.42	336.92	0.76	-51.66
CS(=O)(=O)C1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000127116	0	38	0.0	-56.20	317.47	-0.39	-56.59
O=C([O-])C1(C(=O)NCCC2=NC3=C(COCC3)S2)C[NH2+]CCO1	REAL000000127119	0	42	0.0	-51.30	345.81	1.78	-49.51
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=NC2=C(COCC2)S1	REAL000000127120	0	40	0.0	-63.51	338.64	1.23	-62.28
CC1(CS(C)(=O)=O)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000127122	0	47	0.0	-53.84	343.76	2.39	-51.45
CC1(CS(C)(=O)=O)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000127123	0	45	0.0	-67.28	338.45	1.81	-65.47
CC1(CS(C)(=O)=O)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000127124	0	42	0.0	-39.31	318.47	1.36	-37.95
O=C([O-])C1(C(=O)N2CCCC(COC(F)(F)F)C2)C[NH2+]CCO1	REAL000000127126	0	42	0.0	-50.61	330.05	3.98	-46.63
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC(COC(F)(F)F)C1	REAL000000127127	0	40	0.0	-61.08	324.56	3.40	-57.67
O=C([O-])C1(C(=O)N2CCCC(C3=CC=C(F)C(O)=C3)C2)C[NH2+]CCO1	REAL000000127129	0	46	0.0	-52.71	352.40	4.36	-48.34
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC(C2=CC=C(F)C(O)=C2)C1	REAL000000127130	0	44	0.0	-63.86	346.79	3.77	-60.09
[NH3+][C@@H](CC(=O)N1CCCC(C2=CC=C(F)C(O)=C2)C1)C(=O)[O-]	REAL000000127131	0	41	0.0	-35.37	327.59	3.32	-32.05
O=C([O-])C1(C(=O)NC[C@@H]2C[C@H]2C2=CC=CC(Cl)=C2Cl)C[NH2+]CCO1	REAL000000127133	0	42	0.0	-54.28	363.37	6.69	-47.59
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC[C@@H]1C[C@H]1C1=CC=CC(Cl)=C1Cl	REAL000000127134	0	40	0.0	-63.79	356.19	6.14	-57.66
[NH3+][C@@H](CC(=O)NC[C@@H]1C[C@H]1C1=CC=CC(Cl)=C1Cl)C(=O)[O-]	REAL000000127135	0	37	0.0	-34.96	333.80	5.55	-29.41
O=C([O-])C1(C(=O)NCCN2C=NC3=C(C=CS3)C2=O)C[NH2+]CCO1	REAL000000127137	0	40	0.0	-53.77	342.22	3.74	-50.03
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCN1C=NC2=C(C=CS2)C1=O	REAL000000127138	0	38	0.0	-68.75	335.04	3.19	-65.56
[NH3+][C@@H](CC(=O)NCCN1C=NC2=C(C=CS2)C1=O)C(=O)[O-]	REAL000000127139	0	35	0.0	-41.76	312.66	2.60	-39.16
O=C([O-])C1(C(=O)NCC2(C(F)(F)F)CC3CCC2CC3)C[NH2+]CCO1	REAL000000127141	0	48	0.0	-54.78	348.51	5.93	-48.85
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C(F)(F)F)CC2CCC1CC2	REAL000000127142	0	46	0.0	-61.66	341.34	5.39	-56.27
[NH3+][C@@H](CC(=O)NCC1(C(F)(F)F)CC2CCC1CC2)C(=O)[O-]	REAL000000127143	0	43	0.0	-32.28	318.92	4.79	-27.49
CCOC(=O)C12CCC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(CC1)OC2(C)C	REAL000000127145	0	58	0.0	-58.05	419.79	5.16	-52.89
CCOC(=O)C12CCC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(CC1)OC2(C)C	REAL000000127146	0	56	0.0	-65.31	412.47	4.61	-60.70
CCOC(=O)C12CCC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(CC1)OC2(C)C	REAL000000127147	0	53	0.0	-35.82	390.62	4.03	-31.79
COC(=O)C1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC2CCC1CC2	REAL000000127148	0	51	0.0	-54.78	368.99	5.71	-49.07
COC(=O)C1(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2CCC1CC2	REAL000000127149	0	49	0.0	-60.12	361.84	5.16	-54.95
COC(=O)C1(CNC(=O)C[C@H]([NH3+])C(=O)[O-])CC2CCC1CC2	REAL000000127150	0	46	0.0	-33.11	339.59	4.55	-28.56
O=C([O-])C1(C(=O)N2CCC(C3=CC=C(F)C(F)=C3)C2)C[NH2+]CCO1	REAL000000127152	0	42	0.0	-56.08	332.11	6.55	-49.53
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C2=CC=C(F)C(F)=C2)C1	REAL000000127153	0	40	0.0	-64.11	327.28	5.93	-58.18
O=C([O-])C1(C(=O)NC2CC(CC3=CC=CC=C3)C2)C[NH2+]CCO1	REAL000000127155	0	45	0.0	-51.82	354.12	6.50	-45.32
CC1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC(F)(F)C1	REAL000000127157	0	41	0.0	-52.22	295.66	5.01	-47.21
O=C([O-])C1(C(=O)NC2CC(CC(F)(F)F)C2)C[NH2+]CCO1	REAL000000127159	0	38	0.0	-55.07	311.52	3.88	-51.19
O=C([O-])C1(C(=O)NC2CCS(=O)(=O)C3=CC=C(F)C=C32)C[NH2+]CCO1	REAL000000127161	0	42	0.0	-67.15	342.87	1.50	-65.65
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCS(=O)(=O)C2=CC=C(F)C=C21	REAL000000127162	0	40	0.0	-69.55	335.71	0.97	-68.58
[NH3+][C@@H](CC(=O)NC1CCS(=O)(=O)C2=CC=C(F)C=C21)C(=O)[O-]	REAL000000127163	0	37	0.0	-41.79	313.32	0.38	-41.42
O=C([O-])C1(C(=O)N2CCOC(C3CCOC3)C2)C[NH2+]CCO1	REAL000000127165	0	44	0.0	-48.86	324.80	2.17	-46.69
COC1=CC(F)=CC(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=C1	REAL000000127167	0	49	0.0	-51.86	370.99	6.50	-45.36
COC1=CC(F)=CC(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=C1	REAL000000127168	0	47	0.0	-61.11	365.46	5.92	-55.20
COC1=CC(F)=CC(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)=C1	REAL000000127169	0	44	0.0	-33.37	346.29	5.48	-27.89
CCOC(=O)C1NC2CC1CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000127171	0	47	0.0	-52.95	323.63	3.81	-49.13
CCOC(=O)C1NC2CC1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL000000127172	0	45	0.0	-57.73	345.52	2.54	-55.19
O=C([O-])C1(C(=O)NC2=CC(F)=C(F)C(C(F)F)=C2)C[NH2+]CCO1	REAL000000127173	0	35	0.0	-50.31	302.15	4.45	-45.87
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(F)=C(F)C(C(F)F)=C1	REAL000000127174	0	33	0.0	-65.51	297.14	4.05	-61.46
O=C([O-])C1(C(=O)N2C[C@H]3CCCC[C@@]3(CO)C2)C[NH2+]CCO1	REAL000000127176	0	46	0.0	-56.54	329.19	2.48	-54.06
CCOC(=O)CC1CCC2(CC1)CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000127179	0	60	0.0	-54.56	421.17	8.33	-46.23
CCOC(=O)CC1CCC2(CC1)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL000000127180	0	58	0.0	-60.66	415.66	7.81	-52.85
CCOC(=O)CC1CCC2(CC1)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2	REAL000000127181	0	55	0.0	-34.29	396.25	7.37	-26.92
COC(=O)CC1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000127182	0	44	0.0	-54.84	330.19	4.96	-49.88
COC(=O)C12CCC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(CC1)OC2	REAL000000127184	0	49	0.0	-52.18	372.48	3.38	-48.80
COC(=O)C12CCC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(CC1)OC2	REAL000000127185	0	47	0.0	-61.84	365.30	2.83	-59.01
COC(=O)C12CCC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(CC1)OC2	REAL000000127186	0	44	0.0	-36.13	342.70	2.20	-33.93
O=C([O-])C1(C(=O)NCC2=CC=CC=C2OCCO)C[NH2+]CCO1	REAL000000127188	0	43	0.0	-56.23	346.56	0.85	-55.37
COC(=O)C1=CC2=C(C=C(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)S2)S1	REAL000000127192	0	41	0.0	-52.56	368.23	5.01	-47.55
COC(=O)C1=CC2=C(C=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])S2)S1	REAL000000127193	0	39	0.0	-64.03	361.03	4.47	-59.56
COC(=O)C1=CC2=C(C=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])S2)S1	REAL000000127194	0	36	0.0	-36.39	338.79	3.86	-32.53
CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(OC(F)(F)F)C=C1	REAL000000127196	0	42	0.0	-51.06	348.44	4.31	-46.75
CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(OC(F)(F)F)C=C1	REAL000000127197	0	40	0.0	-60.62	341.19	3.78	-56.84
CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(OC(F)(F)F)C=C1	REAL000000127198	0	37	0.0	-33.23	318.85	3.19	-30.04
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCCC1COC(F)(F)F	REAL000000127200	0	40	0.0	-55.84	313.67	4.62	-51.22
C[N@@H+]1CC(NC(=O)C2(C(=O)[O-])CNCCO2)CC12CCOCC2	REAL000000127202	1	48	0.0	-64.15	347.47	1.25	-62.90
C[N@H+]1CC(NC(=O)C2(C(=O)[O-])CNCCO2)CC12CCOCC2	REAL000000127202	1	48	0.0	-55.84	345.56	1.34	-54.50
C[N@@H+]1CC(NC(=O)C2CCC3(CC3C(=O)[O-])C2)CC12CCOCC2	REAL000000127203	0	52	0.0	-73.52	376.55	6.93	-66.58
C[N@H+]1CC(NC(=O)C2CCC3(CC3C(=O)[O-])C2)CC12CCOCC2	REAL000000127203	1	52	0.0	-73.52	376.94	7.17	-66.36
COC(=O)C[C@H]1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000127204	0	44	0.0	-54.87	330.18	4.97	-49.90
COC(=O)C[C@@H]1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000127206	0	44	0.0	-57.14	330.20	4.97	-52.17
CNS(=O)(=O)NCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127208	0	38	0.0	-59.88	319.33	-4.57	-64.44
CCOC(=O)C1=C(C)N=C(CC2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)S1	REAL000000127210	0	51	0.0	-66.21	419.41	6.01	-60.21
CCOC(=O)C1=C(C)N=C(CC2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)S1	REAL000000127211	0	48	0.0	-35.46	401.31	5.63	-29.83
CC1=NOC(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=C1	REAL000000127212	0	41	0.0	-50.87	320.45	4.76	-46.11
CC1=CC(NC(=O)C2(C(=O)[O-])CNCCO2)=CC=C1N1CC[NH2+]CC1	REAL000000127214	1	49	0.0	-82.48	371.09	2.41	-80.07
O=C([O-])C1(C(=O)NC2=CC=CC3=C2CCOC3)C[NH2+]CCO1	REAL000000127217	0	40	0.0	-50.47	308.50	3.74	-46.73
COC(=O)[C@@H]1CC12CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000127219	0	42	0.0	-57.31	335.69	4.08	-53.23
CC(=O)NC1=CC=C(CN(C)C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000127221	0	45	0.0	-59.34	350.75	4.62	-54.72
CC(=O)NC1=CC=C(CN(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000127222	0	43	0.0	-64.45	347.97	3.99	-60.46
CC1=CC(Br)=CC(C)=C1CN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127224	0	44	0.0	-52.45	336.53	7.18	-45.27
CC1=CC(Br)=CC(C)=C1CN(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127225	0	42	0.0	-57.41	334.74	6.61	-50.79
CC1=CC(Br)=CC(C)=C1CN(C)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000127226	0	39	0.0	-31.25	313.30	6.12	-25.13
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC=C1C(=O)NCC1=CC=CS1	REAL000000127228	0	44	0.0	-63.91	375.54	4.71	-59.19
[NH3+][C@@H](CC(=O)NC1=CC=CC=C1C(=O)NCC1=CC=CS1)C(=O)[O-]	REAL000000127229	0	41	0.0	-35.31	353.15	4.11	-31.19
O=C([O-])C1(C(=O)N2CCOC[C@]3(COC[C@H]4CCCCN43)C2)C[NH2+]CCO1	REAL000000127232	0	56	0.0	-49.33	374.26	2.24	-47.09
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOC[C@]2(COC[C@H]3CCCCN32)C1	REAL000000127233	0	54	0.0	-61.87	355.33	0.54	-61.33
[NH3+][C@@H](CC(=O)N1CCOC[C@]2(COC[C@H]3CCCCN32)C1)C(=O)[O-]	REAL000000127234	0	51	0.0	-30.16	354.54	1.45	-28.71
CC(C)(C)[C@H]1C[C@@H](CO)CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000127236	0	51	0.0	-51.66	358.85	2.92	-48.74
CC(C)(C)[C@H]1C[C@@H](CO)CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000127237	0	49	0.0	-59.89	353.04	2.39	-57.50
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](C1=CC=CC=C1C(F)(F)F)C(F)F	REAL000000127239	0	39	0.0	-61.26	329.56	5.38	-55.88
[NH3+][C@@H](CC(=O)N[C@H](C1=CC=CC=C1C(F)(F)F)C(F)F)C(=O)[O-]	REAL000000127240	0	36	0.0	-33.36	309.58	4.89	-28.47
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](C1=CC=CC(C(F)(F)F)=C1)C(F)F	REAL000000127242	0	39	0.0	-61.80	342.60	5.18	-56.63
[NH3+][C@@H](CC(=O)N[C@H](C1=CC=CC(C(F)(F)F)=C1)C(F)F)C(=O)[O-]	REAL000000127243	0	36	0.0	-33.93	320.03	4.56	-29.37
[NH3+]CC12CCC(CNC(=O)C3(C(=O)[O-])CNCCO3)(CC1)OC2	REAL000000127248	1	48	0.0	-86.95	350.37	-0.45	-87.40
O=C([O-])C1(C(=O)NCC2=CC(OC3=CC=C(F)C(F)=C3)=CC=N2)C[NH2+]CCO1	REAL000000127250	0	45	0.0	-52.35	381.30	4.81	-47.54
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC(OC2=CC=C(F)C(F)=C2)=CC=N1	REAL000000127251	0	43	0.0	-62.91	374.15	4.26	-58.65
[NH3+][C@@H](CC(=O)NCC1=CC(OC2=CC=C(F)C(F)=C2)=CC=N1)C(=O)[O-]	REAL000000127252	0	40	0.0	-35.52	351.91	3.64	-31.88
O=C([O-])C1(C(=O)NCC23CCCC2[NH2+]CCC3)CNCCO1	REAL000000127253	1	47	0.0	-72.70	336.41	1.91	-70.79
O=C(CC1=CC=CC=C1)NCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127254	0	45	0.0	-57.44	366.10	2.81	-54.63
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCNC(=O)CC1=CC=CC=C1	REAL000000127255	0	43	0.0	-67.89	358.91	2.26	-65.63
COCC(=O)NCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127257	0	42	0.0	-59.15	340.31	-0.01	-59.16
O=C([O-])C1(C(=O)NC2CCC(N3CCOC3=O)CC2)C[NH2+]CCO1	REAL000000127259	0	47	0.0	-57.82	357.60	3.23	-54.59
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCC(N2CCOC2=O)CC1	REAL000000127260	0	45	0.0	-72.32	350.42	2.68	-69.64
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOC2C3=CC=CC=C3OCC21	REAL000000127262	0	43	0.0	-63.72	329.13	3.49	-60.22
[NH3+][C@@H](CC(=O)N1CCOC2C3=CC=CC=C3OCC21)C(=O)[O-]	REAL000000127263	0	40	0.0	-34.37	309.72	3.04	-31.33
COC(=O)C1(C2=CC=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=C2)CCC1	REAL000000127265	0	48	0.0	-52.97	379.49	6.62	-46.34
COC(=O)C1(C2=CC=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C2)CCC1	REAL000000127266	0	46	0.0	-65.94	371.35	6.13	-59.81
COC(=O)C1(C2=CC=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=C2)CCC1	REAL000000127267	0	43	0.0	-36.38	350.00	5.54	-30.83
CC1=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CN=C1Cl	REAL000000127270	0	37	0.0	-55.09	315.39	2.90	-52.19
CN1C(C2CC2)=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(=O)N1C1=CC=CC=C1	REAL000000127273	0	50	0.0	-51.41	399.81	6.54	-44.87
CN1C(C2CC2)=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N1C1=CC=CC=C1	REAL000000127274	0	48	0.0	-77.30	392.75	6.13	-71.17
CN1C(C2CC2)=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)N1C1=CC=CC=C1	REAL000000127275	0	45	0.0	-45.35	371.75	5.80	-39.56
CC(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=NC=C1Br	REAL000000127277	0	40	0.0	-54.30	335.15	3.78	-50.51
CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=NC=C1Br	REAL000000127278	0	38	0.0	-61.15	327.98	3.24	-57.91
CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=NC=C1Br	REAL000000127279	0	35	0.0	-35.35	305.74	2.62	-32.73
COC(=O)C(C#N)C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000127281	0	45	0.0	-48.32	347.83	5.00	-43.31
COC(=O)C(C#N)C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000127282	0	43	0.0	-66.37	342.35	4.49	-61.89
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=CC(F)=CC(F)=C1F	REAL000000127284	0	40	0.0	-60.77	332.64	6.64	-54.12
[NH3+][C@@H](CC(=O)N1CCCC1C1=CC(F)=CC(F)=C1F)C(=O)[O-]	REAL000000127285	0	37	0.0	-32.21	312.73	6.18	-26.04
O=C([O-])C1(C(=O)NCC2=NN=C3C=CC=CN32)C[NH2+]CCO1	REAL000000127287	0	37	0.0	-66.99	306.47	4.01	-62.98
O=C([O-])C1(C(=O)NCC2=CC=C3C=CC=CC3=C2F)C[NH2+]CCO1	REAL000000127289	0	41	0.0	-58.12	335.58	5.91	-52.22
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C2C=CC=CC2=C1F	REAL000000127290	0	39	0.0	-64.14	328.41	5.36	-58.78
CC1=CC=C(CN2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)C=C1	REAL000000127293	0	50	0.0	-47.29	372.63	5.50	-41.80
CC1=CC=C(CN2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C=C1	REAL000000127294	0	48	0.0	-58.64	366.85	4.96	-53.68
CC1=CC=C(CN2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C=C1	REAL000000127295	0	45	0.0	-30.69	347.20	4.56	-26.13
CC1=CC=C(C[NH+]2CCN(C(=O)C3CCC4(CC4C(=O)[O-])C3)CC2)C=C1	REAL000000127296	1	54	0.0	-87.36	401.06	12.01	-75.35
O=C([O-])C1(C(=O)N2CCCCCC3=CC=CC=C3C2)C[NH2+]CCO1	REAL000000127297	0	48	0.0	-50.76	339.82	7.27	-43.49
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCCCC2=CC=CC=C2C1	REAL000000127298	0	46	0.0	-58.29	334.97	6.78	-51.51
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(CC2=CC=C(Cl)C=C2)CC1	REAL000000127300	0	40	0.0	-60.92	345.29	5.83	-55.09
COC1=CC=C(F)C=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127302	0	39	0.0	-51.94	319.73	3.09	-48.85
O=C([O-])C1(C(=O)N2CCCC[C@H](N3CCOCC3)C2)C[NH2+]CCO1	REAL000000127304	0	51	0.0	-45.34	343.86	2.81	-42.53
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC[C@H](N2CCOCC2)C1	REAL000000127305	0	49	0.0	-60.25	347.14	2.11	-58.14
O=C([O-])C1CC12CCC(C(=O)N1CCCC[C@H]([NH+]3CCOCC3)C1)C2	REAL000000127306	1	55	0.0	-70.61	385.90	9.39	-61.22
C[C@@]12CSC[C@]1(C)CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000127307	0	43	0.0	-53.88	319.31	5.14	-48.74
CN1CCCC2=CC=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=C21	REAL000000127310	0	44	0.0	-49.94	328.64	4.81	-45.12
CC1=NN(C2=NC=CC=C2NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)=C1	REAL000000127312	0	42	0.0	-61.65	340.27	5.77	-55.87
CC1=NN(C2=NC=CC=C2NC(=O)C[C@H]([NH3+])C(=O)[O-])C(C)=C1	REAL000000127313	0	39	0.0	-34.07	318.19	5.17	-28.90
CCOC(=O)CC1CCCCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127315	0	45	0.0	-63.31	340.37	6.17	-57.14
CCOC(=O)C(CCCOC)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127317	0	45	0.0	-61.03	370.00	2.88	-58.15
CN(C)C1=CC=C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2=C1	REAL000000127319	0	50	0.0	-45.86	360.14	6.76	-39.10
CN(C)C1=CC=C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=C1	REAL000000127320	0	48	0.0	-55.67	355.52	6.24	-49.43
CN(C)C1=CC=C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2=C1	REAL000000127321	0	45	0.0	-29.63	336.74	5.84	-23.79
COC1CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1(C)C	REAL000000127323	0	45	0.0	-49.55	341.63	2.87	-46.68
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CCO)C1=CC=C(Br)C=C1	REAL000000127326	0	40	0.0	-62.73	341.80	1.89	-60.84
[NH3+][C@@H](CC(=O)NC(CCO)C1=CC=C(Br)C=C1)C(=O)[O-]	REAL000000127327	0	37	0.0	-34.94	319.52	1.27	-33.67
NC1=C(C(F)(F)F)N(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)N=C1	REAL000000127329	0	47	0.0	-52.17	368.10	3.24	-48.93
NC1=C(C(F)(F)F)N(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)N=C1	REAL000000127330	0	45	0.0	-63.73	362.36	2.72	-61.00
NC1=C(C(F)(F)F)N(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)N=C1	REAL000000127331	0	42	0.0	-34.31	343.02	2.30	-32.01
CC1(C)CCCC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000127332	0	50	0.0	-49.14	347.94	5.39	-43.75
COC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC(C(F)(F)F)=C1	REAL000000127334	0	39	0.0	-48.76	327.76	3.80	-44.96
COC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC(C(F)(F)F)=C1	REAL000000127335	0	37	0.0	-66.06	320.11	3.32	-62.73
COC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC(C(F)(F)F)=C1	REAL000000127336	0	34	0.0	-35.86	298.22	2.72	-33.14
CCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC(F)=CC=C1F	REAL000000127338	0	42	0.0	-62.43	350.52	6.22	-56.22
CCCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC(F)=CC=C1F	REAL000000127339	0	39	0.0	-31.91	318.98	4.92	-26.99
CC(C)CN1C=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=N1	REAL000000127341	0	44	0.0	-51.20	350.57	3.89	-47.31
C[C@@H]1C[N@H+](CCO)[C@@H](C)CN1C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000127344	1	51	0.0	-71.44	363.51	6.29	-65.15
C[C@@H]1C[N@@H+](CCO)[C@@H](C)CN1C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000127344	1	51	0.0	-76.18	360.44	6.63	-69.55
[NH3+][C@@H](CC(=O)NCCC1=C(Br)C=NC=C1Br)C(=O)[O-]	REAL000000127345	0	32	0.0	-32.76	308.41	2.57	-30.19
O=C([O-])C1(C(=O)N=S2(=O)CCC3(CCC[NH2+]3)CC2)CNCCO1	REAL000000127346	0	46	0.0	-112.12	341.67	0.48	-111.64
N[C@@H](CCC(=O)[O-])C(=O)N=S1(=O)CCC2(CCC[NH2+]2)CC1	REAL000000127347	0	44	0.0	-92.61	336.26	1.28	-91.33
[NH3+][C@@H](CC(=O)NCC1=CC(Br)=CNC1=O)C(=O)[O-]	REAL000000127356	0	30	0.0	-36.00	280.39	0.02	-35.98
COC1CC2(CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)C1	REAL000000127358	0	46	0.0	-51.59	355.52	3.59	-48.00
COC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000127361	0	52	0.0	-69.47	418.78	7.98	-61.49
COC(=O)C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000127362	0	49	0.0	-39.15	396.55	7.36	-31.79
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCCC1OCC1=CC=CC=C1	REAL000000127363	0	50	0.0	-57.37	389.65	6.31	-51.06
[NH3+][C@@H](CC(=O)NC1CCCCC1OCC1=CC=CC=C1)C(=O)[O-]	REAL000000127364	0	47	0.0	-33.88	371.85	5.29	-28.59
COC1=CC=C2C=CN=C(C(C)NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=C1	REAL000000127366	0	47	0.0	-53.66	371.03	4.18	-49.48
COC1=CC=C2C=CN=C(C(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=C1	REAL000000127367	0	45	0.0	-61.42	363.87	3.64	-57.79
COC1=CC=C2C=CN=C(C(C)NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=C1	REAL000000127368	0	42	0.0	-34.29	341.49	3.04	-31.25
O=C([O-])C1(C(=O)N2CCC3C(CC2)C3(F)F)C[NH2+]CCO1	REAL000000127370	0	39	0.0	-45.07	291.51	5.01	-40.05
O=C([O-])C1(C(=O)N2CCNS(=O)(=O)CC2)C[NH2+]CCO1	REAL000000127372	0	37	0.0	-62.54	271.05	-0.25	-62.79
O=C([O-])C1(C(=O)NCC2=CC=NN2CC(F)F)C[NH2+]CCO1	REAL000000127374	0	38	0.0	-57.18	315.01	2.75	-54.43
O=C([O-])C1(C(=O)NCCNS(=O)(=O)C2CC2)C[NH2+]CCO1	REAL000000127378	0	40	0.0	-60.00	334.45	-1.40	-61.41
CC1=NC(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=C(F)C=C2)=NO1	REAL000000127380	0	41	0.0	-63.23	353.08	2.38	-60.85
CC1=NC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=C(F)C=C2)=NO1	REAL000000127381	0	38	0.0	-36.51	330.73	1.79	-34.72
COC1=CC(F)=CC(F)=C1C1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCO1	REAL000000127383	0	47	0.0	-49.10	367.13	4.68	-44.42
COC1=CC(F)=CC(F)=C1C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCO1	REAL000000127384	0	45	0.0	-61.07	361.53	4.06	-57.01
COC1=CC(F)=CC(F)=C1C1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCO1	REAL000000127385	0	42	0.0	-33.81	342.41	3.67	-30.15
CC(C)[N@H+](C)C1CCN(C(=O)C2(C(=O)[O-])CNCCO2)CC1	REAL000000127387	1	49	0.0	-57.71	341.45	4.32	-53.40
CC(C)[N@@H+](C)C1CCN(C(=O)C2(C(=O)[O-])CNCCO2)CC1	REAL000000127387	1	49	0.0	-58.23	340.99	4.32	-53.91
CC(C)[N@H+](C)C1CCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CC1	REAL000000127388	0	53	0.0	-78.62	372.37	10.04	-68.58
CC(C)[N@@H+](C)C1CCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CC1	REAL000000127388	1	53	0.0	-86.03	369.15	9.94	-76.09
O=C([O-])C1(C(=O)N[C@@H]2C[C@H]2C2=C(Cl)C=CC=C2Cl)C[NH2+]CCO1	REAL000000127389	0	39	0.0	-48.45	341.16	5.82	-42.63
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1C[C@H]1C1=C(Cl)C=CC=C1Cl	REAL000000127390	0	37	0.0	-59.70	333.99	5.28	-54.42
[NH3+][C@@H](CC(=O)N[C@@H]1C[C@H]1C1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL000000127391	0	34	0.0	-31.97	311.76	4.69	-27.28
CC(F)(F)CCCN(CCCC(C)(F)F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127393	0	50	0.0	-67.11	402.06	7.87	-59.24
CC(F)(F)CCCN(CCCC(C)(F)F)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000127394	0	47	0.0	-36.16	384.87	7.49	-28.67
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(Br)C=C1)C(F)(F)F	REAL000000127396	0	36	0.0	-61.81	331.02	4.89	-56.92
[NH3+][C@@H](CC(=O)NC(C1=CC=C(Br)C=C1)C(F)(F)F)C(=O)[O-]	REAL000000127397	0	33	0.0	-32.71	308.63	4.30	-28.40
CS(=O)(=O)C1=CC=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)N=C1	REAL000000127398	0	40	0.0	-57.35	340.74	-0.66	-58.02
CS(=O)(=O)C1=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])N=C1	REAL000000127399	0	38	0.0	-67.91	333.57	-1.22	-69.13
CS(=O)(=O)C1=CC=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])N=C1	REAL000000127400	0	35	0.0	-40.67	310.78	-1.82	-42.48
CC1=C(C2=CC=C3OCC(=O)NC3=C2)N=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])S1	REAL000000127402	0	45	0.0	-69.73	383.57	2.67	-67.06
CC1=C(C2=CC=C3OCC(=O)NC3=C2)N=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])S1	REAL000000127403	0	42	0.0	-39.38	361.19	2.08	-37.30
CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL000000127404	0	50	0.0	-63.08	399.05	3.05	-60.03
CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL000000127405	0	48	0.0	-72.06	391.85	2.51	-69.55
CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL000000127406	0	45	0.0	-43.93	369.05	1.91	-42.03
O=C([O-])C1(C(=O)NCC2CCC[N@@H+](C3CCCC3)C2)CNCCO1	REAL000000127407	1	53	0.0	-64.79	377.93	5.14	-59.65
O=C([O-])C1(C(=O)NCC2CCC[N@H+](C3CCCC3)C2)CNCCO1	REAL000000127407	1	53	0.0	-64.77	377.95	5.13	-59.64
O=C([O-])C1CC12CCC(C(=O)NCC1CCC[N@@H+](C3CCCC3)C1)C2	REAL000000127409	0	57	0.0	-79.23	414.67	10.86	-68.36
O=C([O-])C1CC12CCC(C(=O)NCC1CCC[N@H+](C3CCCC3)C1)C2	REAL000000127409	1	57	0.0	-70.77	407.90	10.87	-59.90
CC1=C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=C(Cl)C=CC(Cl)=C2N1	REAL000000127411	0	43	0.0	-60.86	379.67	5.32	-55.54
CC1=C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])C2=C(Cl)C=CC(Cl)=C2N1	REAL000000127412	0	40	0.0	-34.05	357.43	4.71	-29.34
CCOC(=O)CC1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1(C)C	REAL000000127414	0	48	0.0	-62.09	364.22	5.77	-56.31
CCOC(=O)CC1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1(C)C	REAL000000127415	0	45	0.0	-32.84	344.80	5.33	-27.50
O=C([O-])C1(C(=O)N2CCOC3(CCSCC3)CC2)C[NH2+]CCO1	REAL000000127417	0	47	0.0	-48.94	320.15	5.37	-43.57
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOC2(CCSCC2)CC1	REAL000000127418	0	45	0.0	-59.56	331.43	4.45	-55.11
[NH3+][C@@H](CC(=O)N1CCOC2(CCSCC2)CC1)C(=O)[O-]	REAL000000127419	0	42	0.0	-31.39	302.04	4.44	-26.94
O=C([O-])C1(C(=O)N2CCCN(CC3=CC(F)=CC=C3F)CC2)C[NH2+]CCO1	REAL000000127421	0	50	0.0	-49.33	370.77	5.87	-43.47
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCN(CC2=CC(F)=CC=C2F)CC1	REAL000000127422	0	48	0.0	-58.78	372.23	5.99	-52.80
[NH3+][C@@H](CC(=O)N1CCCN(CC2=CC(F)=CC=C2F)CC1)C(=O)[O-]	REAL000000127423	0	45	0.0	-30.90	351.58	4.88	-26.02
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CN(C)C2=CC=CC=C12	REAL000000127425	0	42	0.0	-51.81	327.90	6.86	-44.95
O=C([O-])C1(C(=O)N2CCCC3(CCCCC3O)C2)C[NH2+]CCO1	REAL000000127428	0	49	0.0	-45.86	333.99	4.65	-41.21
NS(=O)(=O)C1=CC=C2C=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=CC2=C1	REAL000000127430	0	43	0.0	-57.33	358.98	0.71	-56.62
NS(=O)(=O)C1=CC2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2C=C1	REAL000000127431	0	41	0.0	-70.93	351.78	0.25	-70.68
NS(=O)(=O)C1=CC2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2C=C1	REAL000000127432	0	38	0.0	-41.32	329.33	-0.35	-41.67
O=C([O-])C1(C(=O)NC2=CN=C(N3CCOCC3)N=C2)C[NH2+]CCO1	REAL000000127434	0	43	0.0	-52.36	337.26	1.88	-50.48
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN=C(N2CCOCC2)N=C1	REAL000000127435	0	41	0.0	-67.16	329.97	1.42	-65.74
COC1=CC=CC(F)=C1C1CCCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127437	0	44	0.0	-61.01	346.05	5.98	-55.03
COC1=CC=CC(F)=C1C1CCCN1C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000127438	0	41	0.0	-31.70	326.36	5.51	-26.19
CC1(C)CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1OCC1=CC=CC=C1	REAL000000127440	0	52	0.0	-51.89	399.06	6.70	-45.18
CC1(C)CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1OCC1=CC=CC=C1	REAL000000127441	0	50	0.0	-62.27	399.01	5.75	-56.52
CC1(C)CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1OCC1=CC=CC=C1	REAL000000127442	0	47	0.0	-30.98	374.59	5.42	-25.56
CC1=CC=CC=C1OC1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000127444	0	46	0.0	-51.08	367.53	7.05	-44.04
CC1=CC=CC=C1OC1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000127445	0	44	0.0	-65.18	360.01	6.58	-58.60
CC1=CC=CC=C1OC1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000127446	0	41	0.0	-35.29	338.16	6.00	-29.30
CC(C)(C)C1=CSC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=C(Cl)C=C2)=N1	REAL000000127448	0	48	0.0	-33.74	415.48	6.63	-27.11
CC12CC3CC(C)(C1)CC(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)(C3)C2	REAL000000127450	0	55	0.0	-50.09	384.47	6.92	-43.16
CC12CC3CC(C)(C1)CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C3)C2	REAL000000127451	0	53	0.0	-58.83	377.29	6.37	-52.46
CC12CC3CC(C)(C1)CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C3)C2	REAL000000127452	0	50	0.0	-30.42	354.91	5.78	-24.64
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C2CC2)C2=C(F)C=CC=C21	REAL000000127454	0	43	0.0	-63.53	329.54	5.14	-58.39
[NH3+][C@@H](CC(=O)N1CCN(C2CC2)C2=C(F)C=CC=C21)C(=O)[O-]	REAL000000127455	0	40	0.0	-33.45	303.06	4.26	-29.20
CC(C)OC1=CC=CC=C1[C@H](C)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127457	0	48	0.0	-52.31	369.59	5.52	-46.79
CC(C)OC1=CC=CC=C1[C@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127458	0	46	0.0	-61.66	362.80	4.99	-56.68
O=C([O-])C1(C(=O)NC2CCOC3(CCS(=O)(=O)CC3)C2)C[NH2+]CCO1	REAL000000127460	0	49	0.0	-59.39	368.23	0.22	-59.18
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCOC2(CCS(=O)(=O)CC2)C1	REAL000000127461	0	47	0.0	-69.10	361.00	-0.33	-69.43
[NH3+][C@@H](CC(=O)NC1CCOC2(CCS(=O)(=O)CC2)C1)C(=O)[O-]	REAL000000127462	0	44	0.0	-41.26	338.53	-0.92	-42.17
O=C([O-])C1(C(=O)NC2=CC=C(C3CC3(F)F)C=C2)C[NH2+]CCO1	REAL000000127464	0	39	0.0	-50.73	320.39	5.74	-44.99
NS(=O)(=O)C1=C2C=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC2=CC=C1	REAL000000127466	0	43	0.0	-57.30	354.00	0.74	-56.56
NS(=O)(=O)C1=CC=CC2=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C21	REAL000000127467	0	41	0.0	-71.22	346.75	0.28	-70.94
NS(=O)(=O)C1=CC=CC2=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C21	REAL000000127468	0	38	0.0	-41.47	324.41	-0.32	-41.78
CNS(=O)(=O)NCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127470	0	41	0.0	-56.23	340.83	-3.79	-60.02
C[NH+](C)CCC1CN(C(=O)C2(C(=O)[O-])CNCCO2)CCO1	REAL000000127472	1	47	0.0	-57.90	346.04	2.76	-55.14
C[NH+](C)CCC1CN(C(=O)C2CCC3(CC3C(=O)[O-])C2)CCO1	REAL000000127473	0	51	0.0	-70.85	376.16	8.46	-62.39
CS(C)(=O)=NC(=O)C1=CC=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000127474	0	44	0.0	-68.64	367.07	1.80	-66.84
CS(C)(=O)=NC(=O)C1=CC=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000127475	0	42	0.0	-84.55	359.72	1.34	-83.21
CS(C)(=O)=NC(=O)C1=CC=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000127476	0	39	0.0	-51.22	337.48	0.73	-50.49
O=C([O-])C1(C(=O)N2CCC3=CC=CC=C3CC2)C[NH2+]CCO1	REAL000000127478	0	42	0.0	-46.12	303.06	6.42	-39.70
O=C([O-])C1(C(=O)NC2C[NH2+]C3(C2)CCOCC3)CNCCO1	REAL000000127480	1	45	0.0	-58.36	334.88	-0.24	-58.60
COC1=CC(O)=CC=C1OCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127482	0	44	0.0	-52.58	355.06	0.37	-52.21
COC1=CC(O)=CC=C1OCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127483	0	42	0.0	-66.41	347.88	-0.18	-66.59
CCOCC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C(=O)OCC	REAL000000127487	0	44	0.0	-45.42	353.14	2.70	-42.71
NS(=O)(=O)C1=CC=C2C=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=C1	REAL000000127489	0	43	0.0	-58.42	355.46	0.83	-57.58
NS(=O)(=O)C1=CC2=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=CC=C2C=C1	REAL000000127490	0	41	0.0	-67.34	349.19	0.39	-66.94
NS(=O)(=O)C1=CC2=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=CC=C2C=C1	REAL000000127491	0	38	0.0	-40.41	325.79	-0.23	-40.64
COC1=CC=CC(C(=O)C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=C1	REAL000000127493	0	51	0.0	-52.01	387.03	6.37	-45.64
COC1=CC=CC(C(=O)C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=C1	REAL000000127494	0	49	0.0	-69.75	381.63	5.77	-63.98
COC1=CC=CC(C(=O)C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)=C1	REAL000000127495	0	46	0.0	-39.27	362.13	5.36	-33.91
CN1C=CC2=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC=C21	REAL000000127497	0	39	0.0	-53.96	313.13	5.24	-48.72
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC(F)=CC(I)=C1	REAL000000127499	0	33	0.0	-61.28	311.91	4.28	-57.00
[NH3+][C@@H](CC(=O)NCC1=CC(F)=CC(I)=C1)C(=O)[O-]	REAL000000127500	0	30	0.0	-32.63	289.12	3.68	-28.95
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOCC1C1=CC=C(C(F)(F)F)C=C1	REAL000000127503	0	44	0.0	-60.86	353.99	5.05	-55.81
[NH3+][C@@H](CC(=O)N1CCOCC1C1=CC=C(C(F)(F)F)C=C1)C(=O)[O-]	REAL000000127504	0	41	0.0	-32.73	333.58	4.59	-28.14
O=C(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)NC1CCCC2=CC=CC=C21	REAL000000127506	0	49	0.0	-57.29	377.25	3.88	-53.40
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(=O)NC1CCCC2=CC=CC=C21	REAL000000127507	0	47	0.0	-64.46	370.05	3.34	-61.12
[NH3+][C@@H](CC(=O)NCC(=O)NC1CCCC2=CC=CC=C21)C(=O)[O-]	REAL000000127508	0	44	0.0	-36.51	347.66	2.75	-33.76
O=C([O-])C1(C(=O)N[C@@H]2C[C@H]2C2=CC=CC3=C2OCCO3)C[NH2+]CCO1	REAL000000127510	0	45	0.0	-51.62	355.78	4.30	-47.33
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1C[C@H]1C1=CC=CC2=C1OCCO2	REAL000000127511	0	43	0.0	-62.92	348.62	3.75	-59.16
[NH3+][C@@H](CC(=O)N[C@@H]1C[C@H]1C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL000000127512	0	40	0.0	-34.87	326.23	3.16	-31.70
COCCCC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C(=O)N(C)C	REAL000000127514	0	48	0.0	-64.75	372.50	1.65	-63.10
COCCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N(C)C	REAL000000127515	0	46	0.0	-69.18	363.68	1.12	-68.06
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC(CF)OCC12CNC(=O)OC2	REAL000000127517	0	43	0.0	-75.21	329.94	1.00	-74.20
[NH3+][C@@H](CC(=O)N1CC(CF)OCC12CNC(=O)OC2)C(=O)[O-]	REAL000000127518	0	40	0.0	-45.00	310.27	0.58	-44.41
CC1=C2C(CCNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CN(C)C2=CC=C1	REAL000000127520	0	48	0.0	-52.99	373.18	6.59	-46.39
CC1=C2C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CN(C)C2=CC=C1	REAL000000127521	0	46	0.0	-63.59	366.16	6.03	-57.56
CC1=C2C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])=CN(C)C2=CC=C1	REAL000000127522	0	43	0.0	-36.00	343.93	5.42	-30.58
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(C2=NC3=CC(Cl)=CC=C3N2)=C1	REAL000000127524	0	43	0.0	-65.60	374.04	6.09	-59.51
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(C2=NC3=CC=C(Cl)C=C3N2)=C1	REAL000000127524	1	43	0.0	-64.93	373.96	6.10	-58.83
[NH3+][C@@H](CC(=O)NC1=CC=CC(C2=NC3=CC(Cl)=CC=C3N2)=C1)C(=O)[O-]	REAL000000127525	0	40	0.0	-39.90	351.36	5.52	-34.38
[NH3+][C@@H](CC(=O)NC1=CC=CC(C2=NC3=CC=C(Cl)C=C3N2)=C1)C(=O)[O-]	REAL000000127525	1	40	0.0	-38.49	351.28	5.52	-32.97
C[NH+](C)C[C@@H](NC(=O)C1CCC2(CC2C(=O)[O-])C1)C1=CC=CC=C1	REAL000000127526	0	50	0.0	-68.14	384.02	10.82	-57.32
C[C@@H]1CN(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@H](C)O1	REAL000000127527	0	47	0.0	-50.85	355.72	0.67	-50.18
CCOC(=O)C(F)(F)CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127530	0	37	0.0	-51.32	314.42	2.60	-48.72
CC1=CC(C)=NN1C1=CC=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000127535	0	48	0.0	-52.09	385.49	5.91	-46.18
CC1=NN(C2=CC=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C2)C(C)=C1	REAL000000127536	0	46	0.0	-62.54	378.32	5.36	-57.18
CC1=NN(C2=CC=CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C2)C(C)=C1	REAL000000127537	0	43	0.0	-38.41	354.11	4.72	-33.69
O=C([O-])C1(C(=O)NCC2=CC=C(CC3CC3)C=C2)C[NH2+]CCO1	REAL000000127540	0	45	0.0	-50.90	359.38	6.67	-44.23
[NH3+]C12CCC(CNC(=O)C3(C(=O)[O-])CNCCO3)(CC1)OC2	REAL000000127542	1	45	0.0	-83.34	335.70	-1.31	-84.65
O=C([O-])C1(C(=O)N2CCCCNC(=O)C(F)(F)C2)C[NH2+]CCO1	REAL000000127543	0	42	0.0	-43.74	300.58	2.00	-41.73
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCCNC(=O)C(F)(F)C1	REAL000000127544	0	40	0.0	-60.37	306.12	1.92	-58.45
O=C([O-])C1(C(=O)NC[C@@H](O)C2=CC=C(F)C(Br)=C2)C[NH2+]CCO1	REAL000000127546	0	39	0.0	-52.57	341.34	1.96	-50.61
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC[C@@H](O)C1=CC=C(F)C(Br)=C1	REAL000000127547	0	37	0.0	-63.70	334.17	1.42	-62.28
[NH3+][C@@H](CC(=O)NC[C@@H](O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL000000127548	0	34	0.0	-36.48	311.94	0.80	-35.68
CC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=NN1CC1=CC=CC=C1	REAL000000127549	0	45	0.0	-54.94	361.61	6.57	-48.37
CC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=NN1CC1=CC=CC=C1	REAL000000127550	0	43	0.0	-65.76	354.39	6.09	-59.67
CC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=NN1CC1=CC=CC=C1	REAL000000127551	0	40	0.0	-36.00	332.05	5.50	-30.50
COC1=CC(F)=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1Cl	REAL000000127553	0	36	0.0	-49.24	310.32	3.47	-45.76
COC1=CC(F)=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1Cl	REAL000000127554	0	34	0.0	-62.07	303.07	3.01	-59.06
C[C@@H]1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@@H]1C1=CC=C(O)C=C1	REAL000000127556	0	49	0.0	-53.42	353.93	4.42	-49.00
C[C@@H]1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C[C@@H]1C1=CC=C(O)C=C1	REAL000000127557	0	47	0.0	-61.23	348.41	3.82	-57.41
C[C@@H]1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C[C@@H]1C1=CC=C(O)C=C1	REAL000000127558	0	44	0.0	-33.49	329.02	3.37	-30.12
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](C1=CC=CC=C1C(F)(F)F)C(F)F	REAL000000127560	0	39	0.0	-59.24	333.00	5.42	-53.82
[NH3+][C@@H](CC(=O)N[C@@H](C1=CC=CC=C1C(F)(F)F)C(F)F)C(=O)[O-]	REAL000000127561	0	36	0.0	-31.72	310.37	4.82	-26.91
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](C1=CC=C(C(F)(F)F)C=C1)C(F)F	REAL000000127563	0	39	0.0	-65.23	344.81	5.16	-60.07
[NH3+][C@@H](CC(=O)N[C@H](C1=CC=C(C(F)(F)F)C=C1)C(F)F)C(=O)[O-]	REAL000000127564	0	36	0.0	-36.26	322.58	4.54	-31.72
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=CC=CC(F)=C2)CCCCC1	REAL000000127566	0	46	0.0	-63.07	350.28	6.76	-56.32
[NH3+][C@@H](CC(=O)NC1(C2=CC=CC(F)=C2)CCCCC1)C(=O)[O-]	REAL000000127567	0	43	0.0	-33.70	328.16	6.24	-27.45
COC1=CC(F)=CC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127569	0	39	0.0	-54.06	319.73	3.10	-50.96
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=CC=C(F)C=C2)CCCCC1	REAL000000127571	0	46	0.0	-61.48	350.56	6.83	-54.65
[NH3+][C@@H](CC(=O)NC1(C2=CC=C(F)C=C2)CCCCC1)C(=O)[O-]	REAL000000127572	0	43	0.0	-33.57	328.30	6.21	-27.36
CC1=CC=CC=C1C1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCCCC1	REAL000000127574	0	49	0.0	-60.21	355.44	7.56	-52.65
CC1=CC=CC=C1C1(NC(=O)C[C@H]([NH3+])C(=O)[O-])CCCCC1	REAL000000127575	0	46	0.0	-30.38	333.06	6.95	-23.43
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C2C=NN(CCCC(F)(F)F)C2=C1	REAL000000127577	0	45	0.0	-68.02	384.28	5.79	-62.23
[NH3+][C@@H](CC(=O)NC1=CC=C2C=NN(CCCC(F)(F)F)C2=C1)C(=O)[O-]	REAL000000127578	0	42	0.0	-38.22	361.50	5.13	-33.08
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=C2C=C(Br)C=NC2=CC=C1	REAL000000127579	0	35	0.0	-63.90	311.57	4.16	-59.75
[NH3+][C@@H](CC(=O)NC1=C2C=C(Br)C=NC2=CC=C1)C(=O)[O-]	REAL000000127580	0	32	0.0	-35.34	288.77	3.56	-31.78
CC1=CC(Br)=CC(C)=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127582	0	41	0.0	-50.98	340.80	5.35	-45.64
CC1=CC(Br)=CC(C)=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127583	0	39	0.0	-60.47	333.02	4.77	-55.70
CC1=CC(Br)=CC(C)=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000127584	0	36	0.0	-32.15	310.84	4.20	-27.95
COC1=CC=C2CCCC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2=C1	REAL000000127586	0	49	0.0	-52.46	369.56	5.29	-47.17
COC1=CC=C2CCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=C1	REAL000000127587	0	47	0.0	-63.00	362.40	4.75	-58.26
COC1=CC=C2CCCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])CC2=C1	REAL000000127588	0	44	0.0	-34.38	339.61	4.14	-30.24
COC1=CC=C([C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(F)F)C=C1	REAL000000127590	0	40	0.0	-63.68	335.66	3.51	-60.18
COC1=CC=C([C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(F)F)C=C1	REAL000000127591	0	37	0.0	-35.69	311.33	2.93	-32.76
CCOC(=O)N1CCC2=C(C1)SC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)=N2	REAL000000127593	0	46	0.0	-53.30	377.18	3.88	-49.42
CCOC(=O)N1CCC2=C(C1)SC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=N2	REAL000000127594	0	44	0.0	-68.32	370.01	3.39	-64.92
CCOC(=O)N1CCC2=C(C1)SC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=N2	REAL000000127595	0	41	0.0	-38.13	347.62	2.81	-35.32
O=C([O-])C1(C(=O)NCC2CCC3(CC3(F)F)C2)C[NH2+]CCO1	REAL000000127597	0	42	0.0	-53.27	335.16	4.90	-48.37
O=C([O-])C1(C(=O)NC2CCC3C(CC2)C3(F)F)C[NH2+]CCO1	REAL000000127599	0	42	0.0	-55.86	316.26	5.28	-50.58
O=C([O-])C1(C(=O)NCC2=CC3=NC=CC=C3N2)C[NH2+]CCO1	REAL000000127601	0	38	0.0	-58.40	311.60	1.77	-56.63
CN(C)C(=O)NCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127603	0	43	0.0	-57.32	340.35	0.63	-56.69
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)C(F)F)C[NH2+]CCO1	REAL000000127605	0	41	0.0	-55.64	328.73	5.34	-50.30
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(C1=CC=CC=C1)C(F)F	REAL000000127606	0	39	0.0	-65.10	323.72	4.65	-60.44
CC(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(N(C)C)N=C1	REAL000000127608	0	48	0.0	-53.17	371.31	4.74	-48.43
CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(N(C)C)N=C1	REAL000000127609	0	46	0.0	-64.20	363.58	4.30	-59.90
N#CC1=CC=CC([C@H]2C[C@H](NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=C1	REAL000000127612	0	43	0.0	-55.06	349.50	6.02	-49.03
N#CC1=CC=CC([C@H]2C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=C1	REAL000000127613	0	41	0.0	-65.06	342.28	5.49	-59.57
COC1=C(Cl)C=C2N=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)SC2=C1	REAL000000127615	0	38	0.0	-51.57	338.21	4.33	-47.24
COC1=C(Cl)C=C2N=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])SC2=C1	REAL000000127616	0	36	0.0	-66.63	331.03	3.85	-62.77
COC1=C(Cl)C=C2N=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])SC2=C1	REAL000000127617	0	33	0.0	-36.60	308.80	3.25	-33.36
O=C([O-])C1(C(=O)NC2CCN(C(=O)C3=CC=CS3)CC2)C[NH2+]CCO1	REAL000000127619	0	46	0.0	-52.60	367.53	3.88	-48.72
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCN(C(=O)C2=CC=CS2)CC1	REAL000000127620	0	44	0.0	-69.25	360.33	3.34	-65.91
[NH3+][C@@H](CC(=O)NC1CCN(C(=O)C2=CC=CS2)CC1)C(=O)[O-]	REAL000000127621	0	41	0.0	-38.25	337.96	2.75	-35.50
O=C([O-])C1(C(=O)NCC2C[NH2+]C3(CCC3)CO2)CNCCO1	REAL000000127623	1	45	0.0	-75.28	340.59	-0.18	-75.47
CN(C)C1=CC=C(C(C)(C)CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=N1	REAL000000127624	0	51	0.0	-52.90	383.42	5.31	-47.58
CN(C)C1=CC=C(C(C)(C)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=N1	REAL000000127625	0	49	0.0	-63.38	377.46	4.84	-58.54
CN(C)C1=CC=C(C(C)(C)CNC(=O)C[C@H]([NH3+])C(=O)[O-])C=N1	REAL000000127626	0	46	0.0	-34.92	353.55	4.27	-30.65
CN1C=NC(C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)N2CCCC2)=C1	REAL000000127629	0	50	0.0	-55.57	384.57	4.17	-51.40
CN1C=NC(C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])N2CCCC2)=C1	REAL000000127630	0	48	0.0	-63.26	370.03	3.73	-59.54
CN1C=NC(C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])N2CCCC2)=C1	REAL000000127631	0	45	0.0	-34.42	347.25	3.12	-31.29
O=C([O-])C1(C(=O)NC2=C3N=CC=NC3=CC=C2)C[NH2+]CCO1	REAL000000127633	0	36	0.0	-51.76	294.37	2.10	-49.66
NC(=O)C1=CC=CC(NC(=O)CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000127635	0	43	0.0	-69.54	352.60	-1.14	-70.68
NC(=O)C1=CC=CC(NC(=O)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000127636	0	41	0.0	-73.08	345.15	-1.67	-74.76
NC(=O)C1=CC=CC(NC(=O)CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000127637	0	38	0.0	-47.01	323.04	-2.29	-49.30
O=C([O-])C1(C(=O)NCCC2[NH2+]CCC3=CC=CC=C32)CNCCO1	REAL000000127639	1	47	0.0	-65.82	359.00	3.19	-62.64
CC1=CC(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1C#N	REAL000000127641	0	42	0.0	-54.43	346.42	5.36	-49.08
O=C([O-])C1(C(=O)NCC2OC(=O)CC23CC[NH2+]CC3)CNCCO1	REAL000000127643	1	47	0.0	-92.27	352.44	0.87	-91.40
O=C([O-])C1(C(=O)NC[C@@H]2C[NH2+]C[C@H]2C(F)(F)F)CNCCO1	REAL000000127645	1	40	0.0	-80.66	323.03	0.50	-80.16
O=C([O-])C1(C(=O)NCC2CCCC3=CC=CC=C3C2)C[NH2+]CCO1	REAL000000127648	0	48	0.0	-51.46	359.73	6.80	-44.66
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1CCCC2=CC=CC=C2C1	REAL000000127649	0	46	0.0	-59.79	352.65	6.25	-53.54
O=C([O-])C1(C(=O)NCC2CCCCCC2(F)F)C[NH2+]CCO1	REAL000000127651	0	44	0.0	-52.19	325.27	4.48	-47.71
O=C([O-])C1(C(=O)NCC2=CN(C[C@@H]3CCC[NH2+]3)N=N2)CNCCO1	REAL000000127653	1	46	0.0	-76.84	361.74	0.11	-76.73
CN1N=C(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)N=C1N	REAL000000127655	0	46	0.0	-56.89	350.33	4.88	-52.02
CN1N=C(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)N=C1N	REAL000000127656	0	44	0.0	-67.13	344.56	4.34	-62.79
O=C([O-])C1(C(=O)NC[C@]23CCCC[C@@H]2[NH2+]CCC3)CNCCO1	REAL000000127658	1	50	0.0	-74.99	348.51	2.54	-72.45
C=CCN(CC1=CC=C(C#N)C=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127659	0	43	0.0	-49.40	349.22	7.41	-41.98
C=CCN(CC1=CC=C(C#N)C=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127660	0	41	0.0	-58.93	339.73	6.75	-52.18
CC1=CC(C2=NC=CN2)=CC=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127662	0	42	0.0	-55.27	335.32	4.88	-50.39
CC1=CC(C2=NC=CN2)=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127663	0	40	0.0	-67.74	328.04	4.41	-63.34
CCC1=CSC(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)=N1	REAL000000127665	0	47	0.0	-48.77	366.08	5.66	-43.11
CCC1=CSC(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)=N1	REAL000000127666	0	45	0.0	-61.53	360.34	5.13	-56.39
CCC1=CSC(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)=N1	REAL000000127667	0	42	0.0	-33.60	341.16	4.69	-28.92
O=C([O-])C1(C(=O)NC2=C3C=CN=CC3=CC=C2)C[NH2+]CCO1	REAL000000127669	0	37	0.0	-53.20	296.63	4.09	-49.11
CS(=O)(=NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=C2CNCCN2N=C1	REAL000000127672	1	43	0.0	-56.57	348.96	-1.66	-58.23
CS(=O)(=NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=C2CNCCN2N=C1	REAL000000127673	1	41	0.0	-75.39	340.99	-1.95	-77.34
CS(=O)(=NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=C2CNCCN2N=C1	REAL000000127674	0	38	0.0	-44.11	318.60	-2.84	-46.95
[NH3+]CC1CCS(=O)(=NC(=O)C2(C(=O)[O-])CNCCO2)CC1	REAL000000127675	0	42	0.0	-108.81	326.81	-1.63	-110.45
O=C([O-])C1(C(=O)NCCC2=CC=C(C3CC3)C=C2)C[NH2+]CCO1	REAL000000127676	0	45	0.0	-51.16	355.63	6.55	-44.61
CC1=CC(=O)NC2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C12	REAL000000127678	0	41	0.0	-55.21	329.90	3.17	-52.04
CC1=CC(=O)NC2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C12	REAL000000127679	0	39	0.0	-70.69	322.94	2.69	-68.00
COCC1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCCC1	REAL000000127681	0	45	0.0	-51.63	338.34	3.34	-48.30
CN1C=CN=C1C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000127684	0	42	0.0	-61.74	322.61	4.83	-56.91
CN1C=CN=C1C1=CC2CCC(C1)N2C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127686	0	47	0.0	-53.09	357.69	6.84	-46.24
CN1C=CN=C1C1=CC2CCC(C1)N2C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127687	0	45	0.0	-64.78	353.07	6.11	-58.66
CN1C=CN=C1C1=CC2CCC(C1)N2C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000127688	0	42	0.0	-35.96	333.26	5.64	-30.32
N#CC1=C(N)SC2=C1CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000127691	0	39	0.0	-51.81	321.45	3.34	-48.48
N#CC1=C(N)SC2=C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL000000127692	0	37	0.0	-62.85	316.67	2.71	-60.14
CC1=C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C(F)(F)F)=CO1	REAL000000127706	0	39	0.0	-64.85	338.35	3.64	-61.21
CC1=C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])C(C(F)(F)F)=CO1	REAL000000127707	0	36	0.0	-35.82	316.11	3.02	-32.80
CC(C)CN1C=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL000000127709	0	44	0.0	-50.45	346.16	3.80	-46.64
CC(C)CN1N=CC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127711	0	44	0.0	-51.39	342.39	3.21	-48.18
CC(C)(C)C1(CNC(=O)C2(C(=O)[O-])CNCCO2)CC[NH2+]C1	REAL000000127713	1	49	0.0	-57.35	343.17	1.85	-55.49
CCC1=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N(C2=CC=CC=C2)N1C	REAL000000127715	0	47	0.0	-66.99	385.32	5.52	-61.46
CCC1=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)N(C2=CC=CC=C2)N1C	REAL000000127716	0	44	0.0	-40.44	362.94	4.91	-35.53
CCC1=CC=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(F)=C1	REAL000000127718	0	41	0.0	-48.12	333.46	5.14	-42.98
O=C([O-])C1(C(=O)NCCN2N=NC3=CC=CC=C32)C[NH2+]CCO1	REAL000000127721	0	40	0.0	-60.60	329.35	2.36	-58.24
CC(F)(F)C1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000127723	0	41	0.0	-46.95	307.16	5.03	-41.92
O=C([O-])C1(C(=O)NCC2CCCC3=NC=CN32)C[NH2+]CCO1	REAL000000127725	0	42	0.0	-58.32	321.16	4.36	-53.96
O=C([O-])C1CC12CCC(C(=O)NCC1CCCC3=[NH+]C=CN31)C2	REAL000000127726	1	46	0.0	-63.97	351.28	9.17	-54.79
O=C([O-])C1(C(=O)NCC2=COC3=CC=C(F)C=C23)C[NH2+]CCO1	REAL000000127727	0	38	0.0	-57.59	319.22	4.12	-53.47
O=C([O-])C1(C(=O)NCC2=CC=C3CCCCC3=C2F)C[NH2+]CCO1	REAL000000127729	0	45	0.0	-56.38	352.13	6.18	-50.21
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C2CCCCC2=C1F	REAL000000127730	0	43	0.0	-62.43	344.95	5.62	-56.81
O=C([O-])C1(C(=O)NC[C@@H]2C[C@]23CCCC2=CC=CC=C23)C[NH2+]CCO1	REAL000000127732	0	49	0.0	-49.82	372.69	7.22	-42.60
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC[C@@H]1C[C@]12CCCC1=CC=CC=C12	REAL000000127733	0	47	0.0	-61.39	365.51	6.69	-54.71
[NH3+][C@@H](CC(=O)NC[C@@H]1C[C@]12CCCC1=CC=CC=C12)C(=O)[O-]	REAL000000127734	0	44	0.0	-32.93	343.13	6.09	-26.84
CCOC(=O)C1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C12CCOCC2	REAL000000127746	0	47	0.0	-35.68	345.04	4.37	-31.32
CCC(C)C1=CC=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL000000127749	0	47	0.0	-50.83	363.56	6.26	-44.57
O=C([O-])C1(C(=O)NCC2=CC(C(F)(F)F)=CS2)C[NH2+]CCO1	REAL000000127751	0	35	0.0	-52.10	315.05	3.82	-48.28
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC(C(F)(F)F)=CS1	REAL000000127752	0	33	0.0	-62.04	307.83	3.26	-58.78
C[C@@H]1C[C@@H](CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCS1	REAL000000127754	0	42	0.0	-49.95	321.23	4.35	-45.60
COC1=CC=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(C)=N1	REAL000000127756	0	41	0.0	-53.45	329.46	0.85	-52.60
O=C([O-])C1(C(=O)N2CCOC(C3CCCCC3)C2)C[NH2+]CCO1	REAL000000127758	0	49	0.0	-47.84	349.94	5.31	-42.53
O=C([O-])C1(C(=O)N2CCC(CCC(F)(F)F)CC2)C[NH2+]CCO1	REAL000000127760	0	44	0.0	-50.03	336.77	6.04	-44.00
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(CCC(F)(F)F)CC1	REAL000000127761	0	42	0.0	-61.60	331.10	5.53	-56.06
O=C([O-])C1(C(=O)N2CCOCC3(COCCN3)C2)C[NH2+]CCO1	REAL000000127763	0	46	0.0	-45.63	318.84	0.54	-45.09
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOCC2(COCCN2)C1	REAL000000127764	0	44	0.0	-62.42	318.99	-0.53	-62.95
CC1=CC(Br)=NC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127765	0	37	0.0	-50.29	318.82	2.92	-47.38
CC1=CC(Br)=NC=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127766	0	35	0.0	-61.66	311.61	2.61	-59.05
CC1=CC(Br)=NC=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000127767	0	32	0.0	-34.92	289.41	1.75	-33.17
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=CC(Cl)=CC=C1F	REAL000000127769	0	40	0.0	-59.71	336.66	7.01	-52.70
[NH3+][C@@H](CC(=O)N1CCCC1C1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL000000127770	0	37	0.0	-31.39	317.67	6.58	-24.81
CCCSC1=CC=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000127772	0	42	0.0	-52.23	342.06	6.18	-46.05
CC1=CC2=C(C=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C(C)=CC(=O)N2	REAL000000127774	0	44	0.0	-53.97	348.32	4.06	-49.90
CC1=CC2=C(C=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)=CC(=O)N2	REAL000000127775	0	42	0.0	-69.47	341.35	3.60	-65.87
CC1=CC2=C(C=C1NC(=O)C[C@H]([NH3+])C(=O)[O-])C(C)=CC(=O)N2	REAL000000127776	0	39	0.0	-40.23	319.12	2.99	-37.23
O=C([O-])C1(C(=O)NCC2(CC3CC3)CCCC2)C[NH2+]CCO1	REAL000000127778	0	48	0.0	-50.26	352.30	6.35	-43.91
O=C([O-])C1(C(=O)NC2=CC=CC(P3(=O)CCCC3)=C2)C[NH2+]CCO1	REAL000000127780	0	45	0.0	-56.38	361.63	4.52	-51.87
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(P2(=O)CCCC2)=C1	REAL000000127781	0	43	0.0	-66.19	354.32	4.05	-62.14
[NH3+][C@@H](CC(=O)NC1=CC=CC(P2(=O)CCCC2)=C1)C(=O)[O-]	REAL000000127782	0	40	0.0	-38.66	332.40	3.42	-35.24
COC1=CC=CC(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1F	REAL000000127784	0	42	0.0	-51.03	341.15	3.81	-47.22
C[C@@H]1C[C@@H](CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCS1(=O)=O	REAL000000127786	0	44	0.0	-60.97	339.17	0.68	-60.29
C[C@@H]1C[C@@H](CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCS1(=O)=O	REAL000000127787	0	42	0.0	-72.26	331.84	0.14	-72.12
CC1(C(F)(F)F)CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000127789	0	41	0.0	-47.69	307.33	5.24	-42.45
[NH3+]C1COC2(C1)CCN(C(=O)C1(C(=O)[O-])CNCCO1)CC2	REAL000000127791	1	45	0.0	-78.61	327.87	-0.23	-78.83
CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](C)CC1=CC=C(F)C=C1F	REAL000000127793	0	45	0.0	-59.09	341.09	7.45	-51.64
CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])[C@@H](C)CC1=CC=C(F)C=C1F	REAL000000127794	0	42	0.0	-34.21	335.28	6.62	-27.59
O=C([O-])C1(C(=O)NCC2CC3(C2)CC(F)(F)C3)C[NH2+]CCO1	REAL000000127797	0	42	0.0	-53.31	335.33	4.80	-48.51
O=C([O-])C1(C(=O)NC[C@@H]2CCC[C@H](CF)C2)C[NH2+]CCO1	REAL000000127799	0	44	0.0	-51.82	333.63	4.82	-47.00
O=C([O-])C1(C(=O)NCCNC(=O)N2CCOCC2)C[NH2+]CCO1	REAL000000127801	0	45	0.0	-57.30	350.27	-0.46	-57.76
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCNC(=O)N1CCOCC1	REAL000000127802	0	43	0.0	-67.96	343.05	-1.02	-68.98
CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C1=CC=CC=C1Br	REAL000000127804	0	45	0.0	-54.66	357.40	7.37	-47.29
CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(C)C1=CC=CC=C1Br	REAL000000127805	0	42	0.0	-31.08	337.04	7.17	-23.91
CCCCN(CC1=CC=CC(C#N)=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127806	0	48	0.0	-48.63	366.02	7.97	-40.66
CCCCN(CC1=CC=CC(C#N)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000127807	0	46	0.0	-62.74	374.87	7.92	-54.82
CCCCN(CC1=CC=CC(C#N)=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000127808	0	43	0.0	-34.78	355.92	7.52	-27.26
O=C([O-])C1(C(=O)NC2=CC=C(OC(F)F)C=N2)C[NH2+]CCO1	REAL000000127812	0	35	0.0	-54.20	294.53	2.66	-51.53
[NH3+][C@@H](CCC(=O)[O-])C(=O)N(CC1=CC=CC=C1)CC(O)C(F)(F)F	REAL000000127814	0	43	0.0	-61.56	356.06	4.25	-57.31
[NH3+][C@@H](CC(=O)N(CC1=CC=CC=C1)CC(O)C(F)(F)F)C(=O)[O-]	REAL000000127815	0	40	0.0	-33.77	339.87	3.54	-30.23
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1CS(=O)(=O)C2=CC=C(Cl)C=C21	REAL000000127817	0	42	0.0	-58.29	344.26	3.30	-54.99
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CS(=O)(=O)C2=CC=C(Cl)C=C21	REAL000000127818	0	40	0.0	-67.52	341.42	2.67	-64.85
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1CS(=O)(=O)C2=CC=C(Cl)C=C21	REAL000000127819	0	37	0.0	-39.81	327.76	2.27	-37.55
CC1=CC=C2CC(C)(C)N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=C1	REAL000000127821	0	46	0.0	-57.00	344.25	7.01	-49.99
CC1=CC=CC2=C1CC(C)(C)N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL000000127823	0	46	0.0	-57.15	339.72	6.86	-50.29
O=C([O-])C1(C(=O)N2CCC3(CC(C4CC4)=NO3)CC2)C[NH2+]CCO1	REAL000000127825	0	47	0.0	-46.95	353.31	5.52	-41.44
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(CC(C3CC3)=NO2)CC1	REAL000000127826	0	45	0.0	-65.82	347.97	4.93	-60.90
CC(C)(C)CCC1=NC=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=N1	REAL000000127829	0	55	0.0	-52.42	406.13	6.95	-45.47
CC(C)(C)CCC1=NC=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=N1	REAL000000127830	0	53	0.0	-61.48	401.34	6.33	-55.16
CC(C)(C)CCC1=NC=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=N1	REAL000000127831	0	50	0.0	-33.92	381.55	5.89	-28.03
O=C([O-])C1(C(=O)NC2CCCC3=C2C=NN3C2CCCC2)C[NH2+]CCO1	REAL000000127833	0	52	0.0	-49.09	387.36	5.94	-43.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCC2=C1C=NN2C1CCCC1	REAL000000127834	0	50	0.0	-60.97	382.17	5.41	-55.56
[NH3+][C@@H](CC(=O)NC1CCCC2=C1C=NN2C1CCCC1)C(=O)[O-]	REAL000000127835	0	47	0.0	-36.57	359.72	4.82	-31.75
O=C([O-])C1(C(=O)NCC2COCC3=CC=CC=C32)C[NH2+]CCO1	REAL000000127838	0	43	0.0	-51.84	332.62	3.66	-48.18
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[NH3+][C@@H](CC(=O)NCCCN1C=CC2=CC=CC=C2C1=O)C(=O)[O-]	REAL000000127842	0	42	0.0	-40.21	348.63	4.64	-35.57
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COC1=CC=C2C(CC(C)(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CNC2=C1	REAL000000127853	0	50	0.0	-63.53	382.97	4.02	-59.51
COC1=CC=C2C(CC(C)(C)NC(=O)C[C@H]([NH3+])C(=O)[O-])=CNC2=C1	REAL000000127854	0	47	0.0	-36.18	360.74	3.40	-32.78
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CC1=NC(C)=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)N=C1C	REAL000000127858	0	42	0.0	-51.04	330.76	1.56	-49.48
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1CCN(C2=CC=CC=C2)CC1	REAL000000127860	0	50	0.0	-51.12	361.45	6.02	-45.10
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CCN(C2=CC=CC=C2)CC1	REAL000000127861	0	48	0.0	-59.32	358.32	5.39	-53.93
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1CCN(C2=CC=CC=C2)CC1	REAL000000127862	0	45	0.0	-32.36	339.65	4.94	-27.42
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C(F)F)C12CC3CC(CC(C3)C1)C2	REAL000000127864	0	50	0.0	-60.10	357.92	6.01	-54.09
[NH3+][C@@H](CC(=O)NC(C(F)F)C12CC3CC(CC(C3)C1)C2)C(=O)[O-]	REAL000000127865	0	47	0.0	-32.13	335.67	5.40	-26.74
CN1CC2CCCC(CC1=O)N2C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000127867	0	46	0.0	-54.91	319.00	4.42	-50.49
CC1=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)OC2=CC=C(Cl)C=C12	REAL000000127869	0	41	0.0	-49.98	349.91	5.34	-44.63
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[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1CCCC(F)(F)C(=O)N1	REAL000000127876	0	40	0.0	-72.22	319.37	0.34	-71.88
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CC1=CC=CC(C[N@@H+]2CCCCC2C(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000128904	0	57	0.0	-65.14	436.50	8.62	-56.53
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CCCCCC[N@@H+](C)CC(=O)NCCOCCOCC(=O)[O-]	REAL000000128905	1	52	0.0	-70.39	409.65	6.74	-63.65
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O=C([O-])COCCOCCNC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1	REAL000000129564	1	54	0.0	-65.17	415.13	7.95	-57.22
CC[NH+](CC)C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC=C1	REAL000000129627	0	53	0.0	-70.14	407.60	7.24	-62.91
CC(C(=O)NCCOCCOCC(=O)[O-])[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL000000129641	0	60	0.0	-68.83	458.77	9.32	-59.51
CC[NH+](CC)CCOC1=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000129850	0	57	0.0	-81.28	449.07	7.58	-73.70
O=C([O-])COCCOCCNC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL000000129851	0	54	0.0	-79.36	426.74	8.15	-71.21
C[NH+](C)CCN1CC(C(=O)NCCOCCOCC(=O)[O-])CC1=O	REAL000000129970	0	51	0.0	-82.42	412.66	4.42	-78.00
CC1CCC(C)[NH+]1CC(=O)NCCOCCOCC(=O)[O-]	REAL000000129977	0	47	0.0	-65.47	362.96	4.85	-60.62
O=C([O-])COCCOCCNC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1	REAL000000129978	0	51	0.0	-67.89	411.20	7.70	-60.19
O=C([O-])COCCOCCNC(=O)C1CCC[N@H+]1CC1=CC=CC=C1	REAL000000129978	1	51	0.0	-64.66	403.82	7.10	-57.57
C[NH+](C)CC1=CC=CC(C(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000129979	0	47	0.0	-76.91	384.13	6.45	-70.46
O=C([O-])COCCOCCNC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL000000129980	0	54	0.0	-72.57	427.07	8.16	-64.41
O=C([O-])COCCOCCNC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL000000129980	1	54	0.0	-71.83	427.02	8.16	-63.67
CCC[N@@H+]1CCCCC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000129985	0	50	0.0	-67.48	387.21	5.97	-61.51
CCC[N@H+]1CCCCC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000129985	1	50	0.0	-64.02	387.21	5.98	-58.05
CC1=[NH+]C=CN1CCCC(=O)NCCOCCOCC(=O)[O-]	REAL000000130017	1	45	0.0	-70.58	376.90	5.86	-64.71
CCC[N@H+](CC)CC1=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000130019	0	56	0.0	-81.28	441.20	8.54	-72.75
CCC[N@@H+](CC)CC1=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000130019	1	56	0.0	-81.58	441.76	8.56	-73.02
CC[N@H+](CC1=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C1)C(C)C	REAL000000130020	0	56	0.0	-81.41	425.23	7.89	-73.52
CC[N@@H+](CC1=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C1)C(C)C	REAL000000130020	1	56	0.0	-81.00	424.22	7.81	-73.19
CC[N@@H+]1CCCC1CN1CC(C(=O)NCCOCCOCC(=O)[O-])CC1=O	REAL000000130092	0	58	0.0	-70.58	445.52	6.64	-63.94
CC[N@H+]1CCCC1CN1CC(C(=O)NCCOCCOCC(=O)[O-])CC1=O	REAL000000130092	1	58	0.0	-75.48	447.48	5.78	-69.70
CC1C[NH+](CC2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2)CC(C)O1	REAL000000130104	1	58	0.0	-85.79	458.92	7.34	-78.45
CC(C)C1=[NH+]C=CN1CCC(=O)NCCOCCOCC(=O)[O-]	REAL000000130141	1	48	0.0	-67.08	391.36	6.12	-60.96
C[NH+](C)CC1=C(C(=O)NCCOCCOCC(=O)[O-])OC2=CC=CC=C21	REAL000000130143	0	50	0.0	-65.51	411.25	6.80	-58.71
CC(C(=O)NCCOCCOCC(=O)[O-])[NH+]1CCCCCC1	REAL000000130147	0	50	0.0	-67.06	377.02	5.76	-61.29
O=C([O-])COCCOCCNC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL000000130154	0	47	0.0	-80.41	395.08	5.58	-74.83
O=C([O-])COCCOCCNC(=O)CC1([NH+]2CCOCC2)CCCC1	REAL000000130161	0	55	0.0	-72.15	403.25	4.86	-67.29
CCC(C(=O)NCCOCCOCC(=O)[O-])[NH+](CC)CC	REAL000000130162	0	49	0.0	-63.02	369.40	5.41	-57.61
CC(C(=O)NCCOCCOCC(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL000000130164	0	50	0.0	-71.63	400.92	6.93	-64.70
CC(C(=O)NCCOCCOCC(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL000000130164	1	50	0.0	-68.63	400.70	6.93	-61.70
O=C([O-])COCCOCCNC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1	REAL000000130493	1	51	0.0	-71.78	417.24	7.73	-64.06
O=C([O-])COCCOCCNC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1	REAL000000130493	1	51	0.0	-73.21	415.79	7.68	-65.53
C[NH+]1CCN(CC2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2)CC1	REAL000000130512	0	56	0.0	-78.90	441.82	5.72	-73.18
CN1CC[NH+](CC2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2)CC1	REAL000000130512	1	56	0.0	-83.02	442.16	5.75	-77.27
CCC[NH+](CCC)CCCC(=O)NCCOCCOCC(=O)[O-]	REAL000000130514	0	55	0.0	-73.77	428.48	7.18	-66.59
O=C([O-])COCCOCCNC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1	REAL000000130517	1	55	0.0	-82.51	433.47	7.45	-75.06
O=C([O-])COCCOCCNC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL000000130517	1	55	0.0	-80.07	440.26	7.51	-72.56
CC(C)C(C(=O)NCCOCCOCC(=O)[O-])[NH+]1CCCCC1	REAL000000130523	0	53	0.0	-62.12	394.96	6.43	-55.69
C[NH+](C)C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC=C1	REAL000000130525	1	47	0.0	-70.46	380.62	6.45	-64.01
CC(C)C(C(=O)NCCOCCOCC(=O)[O-])[NH+]1CC(C)OC(C)C1	REAL000000130531	1	57	0.0	-69.59	431.84	5.97	-63.61
CC[NH+](CC)CC1=CC=C(C(=O)NCCOCCOCC(=O)[O-])O1	REAL000000130540	0	50	0.0	-77.17	405.79	6.12	-71.05
O=C([O-])COCCOCCNC(=O)CCCC[NH+]1CCCC1	REAL000000130542	0	50	0.0	-75.16	397.25	6.30	-68.85
CC1=CC=C(N2CCC(C(=O)NCCOCCOCC(=O)[O-])CC2)[NH+]=C1	REAL000000130544	1	53	0.0	-73.38	419.95	6.08	-67.31
C[N@H+](CC(=O)NCCOCCOCC(=O)[O-])CC1=CC=CC=C1	REAL000000130546	1	47	0.0	-72.81	382.58	6.54	-66.27
C[N@@H+](CC(=O)NCCOCCOCC(=O)[O-])CC1=CC=CC=C1	REAL000000130546	1	47	0.0	-73.16	382.59	6.54	-66.62
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2)CC1	REAL000000130550	0	59	0.0	-83.41	452.10	6.81	-76.60
C[NH+](C)CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC=C1	REAL000000130552	0	44	0.0	-61.79	371.59	5.57	-56.22
CC1=CC=CC(N2CC[NH+](CCC(=O)NCCOCCOCC(=O)[O-])CC2)=C1	REAL000000130558	0	59	0.0	-77.48	460.13	6.97	-70.51
CC[NH+]1CCN(CCC(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000130625	0	52	0.0	-77.20	403.37	3.49	-73.71
CCN1CC[NH+](CCC(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000130625	1	52	0.0	-72.88	404.53	3.64	-69.24
CC[N@@H+]1CCOC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000130658	1	45	0.0	-76.60	353.99	3.93	-72.66
CC[N@H+]1CCOC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000130658	1	45	0.0	-64.61	353.98	3.93	-60.68
O=C([O-])COCCOCCNC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL000000130678	0	54	0.0	-76.88	429.00	8.14	-68.74
O=C([O-])COCCOCCNC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL000000130678	1	54	0.0	-78.02	430.75	8.20	-69.82
O=C([O-])COCCOCCNC(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1	REAL000000130751	1	54	0.0	-67.58	431.01	8.19	-59.39
O=C([O-])COCCOCCNC(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1	REAL000000130751	1	54	0.0	-68.82	421.53	8.02	-60.81
CC(C)[NH+]1CCC(C(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000130813	0	50	0.0	-75.22	381.17	5.57	-69.65
[NH3+]C(CC1CCCCC1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000130823	0	50	0.0	-79.21	388.07	3.54	-75.67
O=C([O-])COCCOCCNC(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL000000130824	0	48	0.0	-75.50	382.69	5.32	-70.18
CC(C)[N@@H+]1CCOC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000130865	0	48	0.0	-74.54	370.76	4.42	-70.12
CC(C)[N@H+]1CCOC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000130865	1	48	0.0	-79.71	377.86	4.59	-75.13
O=C([O-])COCCOCCNC(=O)C1CC[NH+](C2CC2)CC1	REAL000000131040	0	48	0.0	-75.47	375.37	5.85	-69.62
CC(C(=O)NCCOCCOCC(=O)[O-])N1CC[NH+](C)CC1	REAL000000131128	1	49	0.0	-73.77	379.25	2.84	-70.93
C[NH+](C)CC1=CC=CC=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000131162	0	47	0.0	-64.65	377.01	6.75	-57.91
CN1C=CN=C1C[NH+]1CCC(C(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000131184	1	54	0.0	-83.10	423.45	6.42	-76.68
CC1CC[NH+](CC(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000131232	0	47	0.0	-69.26	368.88	5.46	-63.80
[NH3+]CCCN1C=C(C(=O)NCCOCCOCC(=O)[O-])N=N1	REAL000000131267	0	43	0.0	-91.81	369.31	-0.15	-91.96
O=C([O-])COCCOCCNC(=O)C1=CN2C=[NH+]C=C2C=C1	REAL000000131311	0	39	0.0	-74.42	336.10	6.45	-67.98
CC1(C(=O)NCCOCCOCC(=O)[O-])CC[NH+](CC2=CC=CC=C2)CC1	REAL000000131331	0	57	0.0	-63.59	439.67	8.60	-54.99
O=C([O-])COCCOCCNC(=O)C12CCC[NH+]1CCC2	REAL000000131374	0	45	0.0	-68.67	350.66	4.98	-63.69
[NH3+]CCCCN1C=C(C(=O)NCCOCCOCC(=O)[O-])N=N1	REAL000000131414	0	46	0.0	-91.72	390.81	0.64	-91.08
O=C([O-])COCCOCCNC(=O)C1=NOC2(C1)CC[NH2+]CC2	REAL000000131417	0	46	0.0	-81.27	374.87	1.98	-79.29
O=C([O-])COCCOCCNC(=O)C1CC2CCC1[NH2+]C2	REAL000000131418	0	45	0.0	-66.06	347.37	3.60	-62.46
COCC1(C(=O)NCCOCCOCC(=O)[O-])CC[NH2+]C1	REAL000000131421	0	45	0.0	-68.47	360.86	1.83	-66.63
CC(C)(C(=O)NCCOCCOCC(=O)[O-])C([NH3+])C1=CC=CC=C1	REAL000000131422	0	50	0.0	-64.57	388.58	4.41	-60.16
O=C([O-])COCCOCCNC(=O)C1=CN(C2CCC[NH2+]C2)N=C1	REAL000000131424	0	48	0.0	-87.60	390.78	3.12	-84.48
[NH3+]C1CCCCN(CC(=O)NCCOCCOCC(=O)[O-])C1=O	REAL000000131430	0	48	0.0	-80.97	384.60	1.63	-79.34
C[NH2+]CCC1=CC=CC=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000131433	0	47	0.0	-69.52	381.19	5.18	-64.34
CC([NH3+])C1=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000131452	0	44	0.0	-94.06	364.22	3.31	-90.75
[NH3+]C(CCC(=O)NCCOCCOCC(=O)[O-])CC1CCCCC1	REAL000000131485	0	56	0.0	-89.71	427.98	5.11	-84.59
O=C([O-])COCCOCCNC(=O)C1CC12CCC[NH2+]C2	REAL000000131571	0	45	0.0	-69.01	357.79	3.70	-65.31
N#CCCCCC([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000131572	0	44	0.0	-86.68	371.64	2.43	-84.25
O=C([O-])COCCOCCNC(=O)C1=CN=C(C2CC[NH2+]CC2)O1	REAL000000131573	0	47	0.0	-89.69	387.57	1.11	-88.58
O=C([O-])COCCOCCNC(=O)C1([NH2+]C2CC2)CCC1	REAL000000131575	0	45	0.0	-72.43	362.09	4.34	-68.09
O=C([O-])COCCOCCNC(=O)C1CCC(C2CC2)[NH2+]1	REAL000000131581	0	45	0.0	-69.78	364.32	3.97	-65.81
CC(C)([NH3+])C1=NOC=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000131591	0	43	0.0	-73.42	353.37	1.06	-72.36
CCC1=[NH+]C=CN1C(C)CC(=O)NCCOCCOCC(=O)[O-]	REAL000000131592	1	48	0.0	-67.42	391.88	6.18	-61.24
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CC2=CC=CC=C21	REAL000000131593	0	45	0.0	-80.16	366.09	4.57	-75.59
CC1=C(C(=O)NCCOCCOCC(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL000000131709	1	45	0.0	-82.95	380.10	4.81	-78.14
O=C([O-])COCCOCCNC(=O)C1[NH2+]CC12CCCC2	REAL000000131711	0	45	0.0	-69.74	354.58	3.34	-66.39
O=C([O-])COCCOCCNC(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL000000131723	0	42	0.0	-87.78	359.70	3.81	-83.97
O=C([O-])COCCOCCNC(=O)C1=CC2=C(C[NH2+]C2)S1	REAL000000131724	0	39	0.0	-89.44	342.12	2.98	-86.46
O=C([O-])COCCOCCNC(=O)C1=CN=NN1C1CC[NH2+]CC1	REAL000000131725	0	47	0.0	-81.10	382.62	1.95	-79.15
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC=C1Br	REAL000000131726	1	41	0.0	-76.21	356.79	3.29	-72.93
[NH3+]CC1CCCC2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C21	REAL000000131762	0	51	0.0	-85.72	402.19	4.88	-80.84
O=C([O-])COCCOCCNC(=O)C1=CN(C2CCC[NH2+]CC2)N=N1	REAL000000131779	0	50	0.0	-92.22	400.62	2.14	-90.08
CC(C)C[C@H](C[NH3+])CC(=O)NCCOCCOCC(=O)[O-]	REAL000000131809	0	49	0.0	-72.61	377.72	3.03	-69.58
O=C([O-])COCCOCCNC(=O)C1[NH2+]CC12CCOCC2	REAL000000131815	0	46	0.0	-74.08	352.82	2.01	-72.06
O=C([O-])COCCOCCNC(=O)C1=CNN=C1C1CC[NH2+]C1	REAL000000131834	0	45	0.0	-75.53	369.12	1.71	-73.83
CCC[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(=O)NCCOCCOCC(=O)[O-]	REAL000000131865	0	60	0.0	-78.86	472.94	9.60	-69.26
CCC[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(=O)NCCOCCOCC(=O)[O-]	REAL000000131865	1	60	0.0	-76.47	472.44	9.50	-66.98
C[C@H](OCC1=CC=CC=C1)[C@@H]([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000131885	0	51	0.0	-74.68	420.16	3.54	-71.14
COC1=CC=CC(CC([NH3+])C(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000131886	0	48	0.0	-74.64	396.66	2.65	-71.98
COC1=CC=CC(C([NH3+])C(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000131888	0	45	0.0	-80.58	375.43	1.89	-78.68
O=C([O-])COCCOCCNC(=O)C1=C(C(F)F)N(C2CC[NH2+]C2)N=N1	REAL000000131889	0	47	0.0	-82.09	398.82	1.99	-80.10
COC1C[NH2+]C(C)(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000131890	0	45	0.0	-77.19	362.27	1.57	-75.62
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1(C(F)(F)F)CC1	REAL000000131891	0	41	0.0	-72.44	348.39	2.29	-70.15
[NH3+]CCN1C=C(C(=O)NCCOCCOCC(=O)[O-])N=N1	REAL000000131912	0	40	0.0	-94.27	347.80	-0.92	-95.19
O=C([O-])COCCOCCNC(=O)CC1[NH2+]CC2=CC=CC=C21	REAL000000131913	0	45	0.0	-70.79	370.38	4.63	-66.16
O=C([O-])COCCOCCNC(=O)C1=C(Br)C2=C(C[NH2+]C2)S1	REAL000000131914	1	39	0.0	-90.28	359.78	3.61	-86.66
C[NH2+]C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC(Cl)=C1Cl	REAL000000131915	1	44	0.0	-75.00	386.43	5.34	-69.66
O=C([O-])COCCOCCNC(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL000000131921	0	43	0.0	-80.14	345.87	0.99	-79.16
[NH3+]C(CC1=NNC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000131927	0	41	0.0	-68.72	345.87	0.08	-68.65
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=C(F)C=C1F	REAL000000131929	1	41	0.0	-77.95	353.62	2.82	-75.13
O=C([O-])COCCOCCNC(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL000000131940	0	45	0.0	-81.87	361.08	4.62	-77.25
O=C([O-])COCCOCCNC(=O)CCC1CCC[NH2+]C1	REAL000000131981	0	47	0.0	-81.79	370.79	3.81	-77.98
[NH3+]C(CC1=NC=CC=N1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000131985	0	42	0.0	-69.37	357.98	0.57	-68.79
O=C([O-])COCCOCCNC(=O)C1=CC(C2CC[NH2+]CC2)=NO1	REAL000000132001	0	47	0.0	-85.08	386.56	3.35	-81.73
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CC2(CCC2)C1	REAL000000132003	0	45	0.0	-78.63	358.08	2.86	-75.77
C=CCC1(C(=O)NCCOCCOCC(=O)[O-])CCC[NH2+]1	REAL000000132009	0	45	0.0	-74.64	358.00	4.35	-70.29
O=C([O-])COCCOCCNC(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL000000132015	0	41	0.0	-69.61	345.10	2.61	-67.00
O=C([O-])COCCOCCNC(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL000000132017	0	46	0.0	-80.99	374.67	1.98	-79.01
O=C([O-])COCCOCCNC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL000000132027	0	51	0.0	-73.90	410.50	7.47	-66.43
O=C([O-])COCCOCCNC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL000000132027	1	51	0.0	-74.08	409.49	7.40	-66.68
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL000000132053	0	44	0.0	-78.22	384.67	3.59	-74.63
O=C([O-])COCCOCCNC(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL000000132086	0	48	0.0	-73.73	387.20	5.15	-68.58
[NH3+]C1CC2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2C1	REAL000000132088	0	45	0.0	-95.67	369.93	3.74	-91.94
O=C([O-])COCCOCCNC(=O)C1C[N@H+](CC2=CC=CC=C2)CC12CCC2	REAL000000132089	0	58	0.0	-74.52	455.66	9.24	-65.29
O=C([O-])COCCOCCNC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC12CCC2	REAL000000132089	1	58	0.0	-74.14	455.95	9.25	-64.89
N#CC1=CC=C2C(=C1)CC[NH2+]C2C(=O)NCCOCCOCC(=O)[O-]	REAL000000132099	0	46	0.0	-77.73	385.73	5.32	-72.41
O=C([O-])COCCOCCNC(=O)C1=C(C(F)F)N(C2CC[NH2+]CC2)N=N1	REAL000000132124	0	50	0.0	-91.55	411.95	2.61	-88.94
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL000000132155	0	44	0.0	-87.69	384.67	3.58	-84.10
COCC1(C(=O)NCCOCCOCC(=O)[O-])CCCC[NH2+]1	REAL000000132156	0	48	0.0	-75.73	373.48	2.72	-73.01
O=C([O-])COCCOCCNC(=O)CC1(O)CCC[NH2+]C1	REAL000000132162	0	45	0.0	-68.10	355.64	1.10	-67.00
C[NH+](C)CCN1C=C(C(=O)NCCOCCOCC(=O)[O-])C=N1	REAL000000132163	0	47	0.0	-82.28	390.24	4.45	-77.83
O=C([O-])COCCOCCNC(=O)C=CC1CCC[NH2+]C1	REAL000000132198	0	45	0.0	-85.21	365.68	3.74	-81.46
CC1=C(C(=O)NCCOCCOCC(=O)[O-])OC(C[NH3+])=C1	REAL000000132208	0	41	0.0	-89.61	349.17	1.45	-88.16
C[N@@H+](CC1=CC=CC=C1)CC(N)C(=O)NCCOCCOCC(=O)[O-]	REAL000000132209	0	52	0.0	-81.83	417.48	4.39	-77.44
C[N@H+](CC1=CC=CC=C1)CC(N)C(=O)NCCOCCOCC(=O)[O-]	REAL000000132209	1	52	0.0	-76.51	419.35	4.31	-72.19
CN(CC1=CC=CC=C1)CC([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000132209	1	52	0.0	-71.76	420.63	2.74	-69.02
[NH3+]C1(CC(=O)NCCOCCOCC(=O)[O-])CCN(CC2=CC=CC=C2)CC1	REAL000000132210	0	59	0.0	-68.48	449.36	3.65	-64.82
[NH3+]CC1(C(=O)NCCOCCOCC(=O)[O-])CCCOC1	REAL000000132216	0	45	0.0	-90.50	351.84	0.32	-90.18
CC([NH3+])(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC([N+](=O)[O-])=C1	REAL000000132256	0	46	0.0	-92.68	386.68	3.94	-88.74
O=C([O-])COCCOCCNC(=O)C1=CSC(C2CC[NH2+]CC2)=N1	REAL000000132293	0	47	0.0	-90.74	395.62	3.09	-87.65
O=C([O-])COCCOCCNC(=O)CCC12CC(C1)C[NH2+]2	REAL000000132295	0	45	0.0	-79.57	362.87	3.64	-75.93
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)NCCOCCOCC(=O)[O-]	REAL000000132300	0	47	0.0	-69.32	357.98	2.51	-66.82
O=C([O-])COCCOCCNC(=O)C1=CN=C(C2CC[NH2+]CC2)N1	REAL000000132319	0	48	0.0	-92.68	389.80	2.66	-90.02
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)NCCOCCOCC(=O)[O-]	REAL000000132320	0	47	0.0	-86.71	359.55	2.96	-83.74
CC[C@@H]1[C@@H](C(=O)NCCOCCOCC(=O)[O-])CC[N@@H+]1C	REAL000000132333	0	47	0.0	-74.96	363.37	4.68	-70.29
CC[C@@H]1[C@@H](C(=O)NCCOCCOCC(=O)[O-])CC[N@H+]1C	REAL000000132333	1	47	0.0	-72.63	366.94	5.18	-67.45
O=C([O-])COCCOCCNC(=O)C1=C(C2CC[NH2+]CC2)OC=N1	REAL000000132334	0	47	0.0	-82.59	384.10	0.90	-81.69
[NH3+]C(CC1OCCO1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000132340	0	43	0.0	-70.10	353.24	-0.34	-70.45
CC(C)C([NH3+])C(=O)NCCC(=O)NCCOCCOCC(=O)[O-]	REAL000000132353	0	50	0.0	-88.70	403.76	0.61	-88.09
O=C([O-])COCCOCCNC(=O)C1=CC=NC(N2CC[NH2+]CC2)=C1	REAL000000132368	0	49	0.0	-85.26	395.28	2.82	-82.44
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=C(Br)C=C1	REAL000000132371	0	41	0.0	-77.35	367.24	3.20	-74.15
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC=C1C(F)(F)F	REAL000000132372	1	44	0.0	-70.01	373.58	3.43	-66.58
CC(C)C([NH3+])C(C)(C)C(=O)NCCOCCOCC(=O)[O-]	REAL000000132373	0	49	0.0	-64.93	363.45	2.77	-62.16
C[NH2+]CCOC1=CC=CC=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000132377	0	48	0.0	-72.17	395.32	5.38	-66.80
C[NH+](C)CCN1C(=O)NC2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C21	REAL000000132417	0	54	0.0	-76.71	443.46	5.69	-71.03
CC1C[N@H+](C)CC(C(=O)NCCOCCOCC(=O)[O-])O1	REAL000000132420	1	45	0.0	-64.72	357.40	3.99	-60.73
CC1C[N@@H+](C)CC(C(=O)NCCOCCOCC(=O)[O-])O1	REAL000000132420	1	45	0.0	-78.44	357.37	4.00	-74.45
O=C([O-])COCCOCCNC(=O)C12CCC[NH+](CCC1)C2	REAL000000132425	0	48	0.0	-73.69	363.32	5.19	-68.49
CC(C)(C[NH+]1CCOCC1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000132429	0	51	0.0	-65.93	386.75	4.09	-61.85
CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC(C2CC[NH2+]CC2)=N1	REAL000000132446	0	50	0.0	-87.45	413.97	3.91	-83.55
O=C([O-])COCCOCCNC(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL000000132450	0	45	0.0	-72.77	352.38	3.41	-69.35
CN1N=CC(C[NH3+])=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000132451	0	41	0.0	-70.17	352.20	0.22	-69.95
COCC1(C(=O)NCCOCCOCC(=O)[O-])C[NH2+]CCO1	REAL000000132452	0	46	0.0	-66.74	368.77	0.46	-66.28
O=C([O-])COCCOCCNC(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=C(Cl)C=C1	REAL000000132458	0	48	0.0	-89.60	405.79	5.61	-83.98
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)NCCOCCOCC(=O)[O-]	REAL000000132459	0	45	0.0	-80.46	368.29	3.62	-76.85
CC(C)C1=[NH+]C=CN1CC(=O)NCCOCCOCC(=O)[O-]	REAL000000132492	1	45	0.0	-65.72	371.57	5.72	-60.00
C[N@H+](CC(=O)NCCOCCOCC(=O)[O-])CC(C)(C)C	REAL000000132521	0	49	0.0	-68.81	373.76	5.36	-63.46
C[N@@H+](CC(=O)NCCOCCOCC(=O)[O-])CC(C)(C)C	REAL000000132521	1	49	0.0	-69.13	375.71	5.52	-63.61
C[N@H+](CCC1=CC=CC=C1)CC(=O)NCCOCCOCC(=O)[O-]	REAL000000132522	0	50	0.0	-72.87	405.06	7.39	-65.48
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NCCOCCOCC(=O)[O-]	REAL000000132522	1	50	0.0	-72.68	405.06	7.39	-65.29
COCCOCC[N@H+](C)CCC(=O)NCCOCCOCC(=O)[O-]	REAL000000132523	0	54	0.0	-73.65	434.06	3.61	-70.04
COCCOCC[N@@H+](C)CCC(=O)NCCOCCOCC(=O)[O-]	REAL000000132523	1	54	0.0	-73.52	434.10	3.60	-69.92
CC1=[NH+]C=C2CCC(C(=O)NCCOCCOCC(=O)[O-])CN21	REAL000000132536	1	46	0.0	-67.53	373.56	5.71	-61.82
[NH3+][C@H](CC1=CNC2=CC=CC=C12)C(=O)NCCOCCOCC(=O)[O-]	REAL000000132540	0	48	0.0	-76.53	399.98	3.35	-73.18
CC1(C(=O)NCCOCCOCC(=O)[O-])CC([NH3+])CCO1	REAL000000132569	0	45	0.0	-81.08	356.23	0.60	-80.47
[NH3+]C1CCOC2(CC(C(=O)NCCOCCOCC(=O)[O-])C2)C1	REAL000000132570	0	49	0.0	-82.85	388.53	1.55	-81.31
O=C([O-])COCCOCCNC(=O)C1=CN=C(CC2CC[NH2+]CC2)S1	REAL000000132599	0	50	0.0	-86.97	413.98	3.94	-83.03
[NH3+]C(CC1=CC2=CC=CC=C2O1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000132601	0	47	0.0	-77.29	395.40	3.86	-73.43
N#CC1C[NH2+]CC12CC(C(=O)NCCOCCOCC(=O)[O-])C2	REAL000000132602	0	46	0.0	-97.75	377.57	3.44	-94.31
CS(=O)(=O)CC[C@H]([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000132603	0	43	0.0	-101.24	371.43	-2.09	-103.33
[NH3+]CCCN1C=CC(C(=O)NCCOCCOCC(=O)[O-])=N1	REAL000000132605	0	44	0.0	-92.45	373.60	1.33	-91.12
[NH3+]CCC1=CN2N=CC(C(=O)NCCOCCOCC(=O)[O-])=C2N=C1	REAL000000132606	0	46	0.0	-108.58	392.39	2.22	-106.36
O=C([O-])COCCOCCNC(=O)CC1CS(=O)(=O)C2C[NH2+]CC12	REAL000000132607	0	48	0.0	-104.32	387.64	0.02	-104.30
[NH3+][C@H](CC(=O)NCCOCCOCC(=O)[O-])CC1=CC=CC=C1	REAL000000132612	0	47	0.0	-70.64	384.74	4.25	-66.40
CS(=O)(=O)C1CC1(C[NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000132621	0	44	0.0	-77.99	378.14	-1.35	-79.34
O=C([O-])COCCOCCNC(=O)C1(C(F)(F)F)CC[NH2+]CC1	REAL000000132623	0	44	0.0	-70.24	356.08	3.23	-67.01
O=C([O-])COCCOCCNC(=O)C1CCC2CCCCC2[NH2+]1	REAL000000132624	0	51	0.0	-68.13	391.80	5.04	-63.09
O=C([O-])COCCOCCNC(=O)C1CCCCC12CC[NH2+]CC2	REAL000000132625	0	54	0.0	-70.51	389.31	4.84	-65.67
CC1(C)OCC2C[NH2+]CC21C(=O)NCCOCCOCC(=O)[O-]	REAL000000132674	0	49	0.0	-75.03	372.80	2.20	-72.84
CC([NH3+])C1=NC(C(=O)NCCOCCOCC(=O)[O-])=CS1	REAL000000132694	1	40	0.0	-89.04	353.96	0.30	-88.74
O=C([O-])COCCOCCNC(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL000000132696	0	46	0.0	-88.29	372.88	4.65	-83.64
[NH3+]C1CCCN2N=C(C(=O)NCCOCCOCC(=O)[O-])C=C12	REAL000000132699	0	45	0.0	-90.55	371.02	1.22	-89.33
CC(C)CC(C)(C[NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000132701	0	49	0.0	-83.79	369.31	2.79	-81.01
O=C([O-])COCCOCCNC(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL000000132702	1	46	0.0	-84.12	367.00	4.89	-79.23
O=C([O-])COCCOCCNC(=O)C1CC(=O)N(C2C[NH2+]C2)C1	REAL000000132710	0	46	0.0	-77.73	373.62	1.38	-76.36
C[NH+](C)CCOC1=CC=C(CCC(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000132730	0	57	0.0	-81.28	459.99	7.72	-73.56
CCOC1=CC=CC=C1[C@@H]([NH3+])CC(=O)NCCOCCOCC(=O)[O-]	REAL000000132780	0	51	0.0	-75.03	413.06	3.84	-71.19
CCOC1=CC=CC=C1[C@H]([NH3+])CC(=O)NCCOCCOCC(=O)[O-]	REAL000000132782	0	51	0.0	-67.75	413.22	3.83	-63.91
[NH3+]CCCSCCC(=O)NCCOCCOCC(=O)[O-]	REAL000000132783	0	44	0.0	-86.67	377.48	2.54	-84.12
CSCC[C@H]([NH3+])CC(=O)NCCOCCOCC(=O)[O-]	REAL000000132784	0	44	0.0	-71.43	370.12	2.49	-68.94
O=C([O-])COCCOCCNC(=O)CCCCC1CC[NH2+]CC1	REAL000000132785	0	53	0.0	-82.32	413.95	5.40	-76.93
[NH3+]CC1=CN2C=C(C(=O)NCCOCCOCC(=O)[O-])N=C2C=C1	REAL000000132788	0	44	0.0	-102.98	376.94	3.01	-99.97
[NH3+]CC(C(=O)NCCOCCOCC(=O)[O-])C1CCCCCC1	REAL000000132795	0	53	0.0	-94.07	390.13	3.82	-90.25
CC([NH3+])C1(C(=O)NCCOCCOCC(=O)[O-])CCOCC1	REAL000000132796	0	48	0.0	-92.04	361.31	1.56	-90.48
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CCCCCC1	REAL000000132797	0	50	0.0	-81.99	377.25	3.25	-78.74
O=C([O-])COCCOCCNC(=O)C1[NH2+]CCC2CCCCC21	REAL000000132802	0	51	0.0	-68.23	387.70	5.35	-62.88
[NH3+][C@H]1C[C@@](C(=O)NCCOCCOCC(=O)[O-])(C2=CC=CC=C2)C1	REAL000000132817	0	48	0.0	-77.29	391.76	4.15	-73.14
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000132818	0	54	0.0	-80.35	430.62	7.96	-72.40
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000132818	1	54	0.0	-72.61	431.86	8.08	-64.53
O=C([O-])COCCOCCNC(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL000000132820	0	44	0.0	-90.39	364.13	2.87	-87.52
[NH3+]CCN1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1=O	REAL000000132821	0	48	0.0	-77.36	386.43	1.48	-75.89
CCCCCCCCC([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000132822	0	55	0.0	-74.42	436.78	5.05	-69.37
CC1[NH2+]CCN2C(C(=O)NCCOCCOCC(=O)[O-])=CC=C12	REAL000000132823	0	46	0.0	-94.00	369.84	3.99	-90.02
[NH3+]C1CCC2=CC(C(=O)NCCOCCOCC(=O)[O-])=CC=C2NC1=O	REAL000000132830	0	49	0.0	-90.11	398.16	2.03	-88.08
[NH3+]CCCC1=CC=C(OCC(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000132831	0	51	0.0	-93.35	423.10	4.71	-88.63
[NH3+][C@@H](CC(=O)NCCOCCOCC(=O)[O-])CC1=CC=CC=C1	REAL000000132836	0	47	0.0	-76.62	384.74	4.24	-72.37
CC(C)[N@@H+]1CCCC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000132843	0	47	0.0	-65.40	367.74	5.19	-60.20
CC(C)[N@H+]1CCCC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000132843	1	47	0.0	-68.93	358.36	5.24	-63.69
C[NH+](C)CCOC1=CC=C(C=CC(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000132856	0	55	0.0	-82.87	448.42	7.42	-75.44
C[NH+]1CCC(OCC(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000132908	0	48	0.0	-80.36	385.88	5.10	-75.26
O=C([O-])COCCOCCNC(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL000000132923	0	51	0.0	-79.70	412.08	6.67	-73.03
[NH3+]C(CC(=O)NCCOCCOCC(=O)[O-])C1CCOCC1	REAL000000132974	0	48	0.0	-74.98	372.04	1.38	-73.60
[NH3+]C(CC(=O)NCCOCCOCC(=O)[O-])C1CCCCC1	REAL000000132975	0	50	0.0	-75.37	383.67	3.64	-71.73
[NH3+][C@@H](CC(=O)NCCOCCOCC(=O)[O-])CC1CCCCC1	REAL000000132976	0	53	0.0	-75.96	405.83	4.44	-71.52
[NH3+]C1CC2CC(C(=O)NCCOCCOCC(=O)[O-])CC12	REAL000000132978	0	45	0.0	-78.16	357.74	2.50	-75.66
CC1=C(C(=O)NCCOCCOCC(=O)[O-])N=C(C(C)[NH3+])S1	REAL000000132979	0	43	0.0	-90.39	371.00	1.09	-89.29
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CC2CCC1CC2	REAL000000132980	0	48	0.0	-85.55	362.01	3.06	-82.49
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC=C1F	REAL000000132982	1	41	0.0	-78.44	348.27	2.71	-75.73
CO[C@]1(C(F)(F)F)C[NH2+][C@H](C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000132983	0	45	0.0	-78.92	374.19	1.42	-77.50
COC1=CC=CC2=C1CCC2([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000132985	0	49	0.0	-79.60	397.43	2.99	-76.62
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CC12CCCCC2	REAL000000132986	0	51	0.0	-77.19	383.87	4.26	-72.92
CC([NH3+])(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC(Br)=C1	REAL000000132987	0	44	0.0	-82.57	379.75	3.88	-78.69
O=C([O-])COCCOCCNC(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL000000132988	0	48	0.0	-72.52	390.44	5.20	-67.32
COCC1(C(=O)NCCOCCOCC(=O)[O-])CCC[NH2+]C1	REAL000000132989	0	48	0.0	-67.97	372.11	2.74	-65.24
O=C([O-])COCCOCCNC(=O)C12CC1C[NH2+]CCC2	REAL000000132992	0	45	0.0	-76.33	352.32	3.55	-72.78
[NH3+]C1CCC2(CC2C(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000132994	0	48	0.0	-94.09	380.57	3.36	-90.73
[NH3+]C(CC1=NC=CS1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000132995	0	40	0.0	-72.03	351.95	0.46	-71.57
O=C([O-])COCCOCCNC(=O)C1=CSC(N2CC[NH2+]CC2)=N1	REAL000000132996	0	46	0.0	-89.14	389.45	1.59	-87.54
COC(=O)CC[C@H]([NH3+])CC(=O)NCCOCCOCC(=O)[O-]	REAL000000133005	0	46	0.0	-75.87	380.84	2.05	-73.82
[NH3+]CC1=CC=C(C(=O)NCCOCCOCC(=O)[O-])S1	REAL000000133006	0	38	0.0	-90.65	339.12	1.71	-88.93
O=C([O-])COCCOCCNC(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL000000133007	0	46	0.0	-84.01	374.80	3.43	-80.58
N#CC(C(=O)NCCOCCOCC(=O)[O-])C1CC[NH2+]CC1	REAL000000133008	0	45	0.0	-78.07	365.98	3.25	-74.82
CC(C)(C)[N@@H+]1C[C@H](C(=O)NCCOCCOCC(=O)[O-])[C@@H](C(F)(F)F)C1	REAL000000133011	0	53	0.0	-78.71	419.83	6.16	-72.55
CC(C)(C)[N@H+]1C[C@H](C(=O)NCCOCCOCC(=O)[O-])[C@@H](C(F)(F)F)C1	REAL000000133011	1	53	0.0	-75.27	419.00	6.26	-69.02
CC1CN2N=C(C(=O)NCCOCCOCC(=O)[O-])C=C2C[NH2+]1	REAL000000133072	1	45	0.0	-92.25	372.24	2.25	-90.01
O=C([O-])COCCOCCNC(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL000000133077	0	46	0.0	-76.37	380.70	2.77	-73.60
CC1=C(C(=O)NCCOCCOCC(=O)[O-])N=C(CC[NH3+])S1	REAL000000133078	0	43	0.0	-93.20	372.88	1.19	-92.02
CC[NH2+]CC1CCC(C(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000133079	0	53	0.0	-81.09	405.63	5.41	-75.68
O=C([O-])COCCOCCNC(=O)C1CC[NH2+]C(C2CCCO2)C1	REAL000000133122	0	52	0.0	-82.46	397.77	3.33	-79.13
O=C([O-])COCCOCCNC(=O)[C@@]12C[NH2+]C[C@@H]1CCOC2	REAL000000133125	0	46	0.0	-80.68	357.25	1.61	-79.08
O=C([O-])COCCOCCNC(=O)[C@]12CC[NH2+][C@H]1CCCC2	REAL000000133126	0	48	0.0	-77.28	366.36	3.80	-73.48
O=C([O-])COCCOCCNC(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL000000133127	0	46	0.0	-90.22	374.84	3.42	-86.80
O=C([O-])COCCOCCNC(=O)C(F)(F)C1CC[NH2+]CC1	REAL000000133128	0	44	0.0	-81.57	359.10	3.18	-78.39
CN1N=C(C[NH3+])C=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133129	0	41	0.0	-86.99	347.54	0.23	-86.76
[NH3+][C@@H](CC(=O)NCCOCCOCC(=O)[O-])CC1=CC(F)=C(F)C=C1F	REAL000000133135	0	47	0.0	-84.04	403.46	4.41	-79.64
[NH3+]CC1=NC(CC(=O)NCCOCCOCC(=O)[O-])=CS1	REAL000000133136	0	40	0.0	-80.87	355.20	0.48	-80.40
[NH3+]CC1=NC=C(C(=O)NCCOCCOCC(=O)[O-])S1	REAL000000133152	1	37	0.0	-89.33	334.25	-0.21	-89.54
CC1=C(C(=O)NCCOCCOCC(=O)[O-])N=C(C[NH3+])S1	REAL000000133153	1	40	0.0	-91.19	351.37	0.43	-90.76
O=C([O-])COCCOCCNC(=O)C1=C2C[NH2+]CCN2N=C1	REAL000000133154	1	42	0.0	-84.57	348.17	1.51	-83.07
O=C([O-])COCCOCCNC(=O)C1(C2(O)CCC[NH2+]C2)CCC1	REAL000000133159	0	52	0.0	-86.40	390.87	1.99	-84.41
[NH3+]CCC1(CC(=O)NCCOCCOCC(=O)[O-])COCCO1	REAL000000133167	0	49	0.0	-94.13	382.93	0.82	-93.31
[NH3+][C@@H](CCC1=CC=CC=C1)CC(=O)NCCOCCOCC(=O)[O-]	REAL000000133179	0	50	0.0	-72.80	406.79	5.04	-67.76
[NH3+][C@H](CCC1=CC=CC=C1)CC(=O)NCCOCCOCC(=O)[O-]	REAL000000133180	0	50	0.0	-78.36	406.79	5.04	-73.31
O=C([O-])COCCOCCNC(=O)C1(C2(O)CC[NH2+]CC2)CCC1	REAL000000133191	0	52	0.0	-65.26	392.38	2.41	-62.84
COC(=O)C[C@H]([NH3+])CC(=O)NCCOCCOCC(=O)[O-]	REAL000000133192	0	43	0.0	-71.45	358.54	1.30	-70.15
O=C([O-])COCCOCCNC(=O)[C@@H]1C[C@@](O)(C(F)(F)F)C[NH2+]1	REAL000000133193	0	42	0.0	-79.56	360.97	-0.66	-80.21
[NH3+][C@@H]1C[C@@H]2CC(C(=O)NCCOCCOCC(=O)[O-])C[C@H]12	REAL000000133194	0	45	0.0	-87.42	352.43	2.69	-84.73
CC1C[NH2+]C(C(=O)NCCOCCOCC(=O)[O-])C(C)C1	REAL000000133195	0	47	0.0	-66.98	367.41	4.23	-62.75
[NH3+][C@@H]1CS(=O)(=O)C[C@H]1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133196	0	41	0.0	-96.86	350.38	-2.55	-99.41
O=C([O-])COCCOCCNC(=O)[C@@]12C[C@]1(C(F)(F)F)C[NH2+]C2	REAL000000133200	0	42	0.0	-91.78	355.52	3.23	-88.55
[NH3+]CC(CC1CCCC1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133216	0	50	0.0	-86.80	385.96	3.57	-83.24
[NH3+]CCCCSCC(=O)NCCOCCOCC(=O)[O-]	REAL000000133217	0	44	0.0	-89.94	377.30	2.53	-87.41
[NH3+]C1CCS(=O)(=O)C2(CC(C(=O)NCCOCCOCC(=O)[O-])C2)C1	REAL000000133218	0	51	0.0	-97.23	413.88	0.04	-97.19
CCC[N@@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000133244	0	50	0.0	-70.91	389.67	6.01	-64.90
CCC[N@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000133244	1	50	0.0	-65.96	383.42	6.20	-59.76
O=C([O-])COCCOCCNC(=O)C1CCC([NH+]2CCOCC2)CC1	REAL000000133245	0	55	0.0	-78.67	417.65	5.25	-73.42
[NH3+]C1CCC2(CC(C(=O)NCCOCCOCC(=O)[O-])C2)CC1	REAL000000133249	0	51	0.0	-88.54	395.71	3.67	-84.87
[NH3+]C(CCSC(F)(F)F)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133250	0	41	0.0	-80.34	372.25	2.18	-78.16
CC1(C)C[NH2+]C(CC(=O)NCCOCCOCC(=O)[O-])C1	REAL000000133251	0	47	0.0	-69.61	372.50	3.72	-65.88
[NH3+]CC1(C2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=N2)CCC1	REAL000000133253	0	50	0.0	-87.74	404.34	3.26	-84.48
O=C([O-])COCCOCCNC(=O)C1(C2CC[NH2+]CC2)CC1	REAL000000133254	0	48	0.0	-75.28	373.63	4.43	-70.85
NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000133272	0	49	0.0	-99.31	410.67	1.68	-97.63
O=C([O-])COCCOCCNC(=O)C1CCCC12CC[NH2+]CC2	REAL000000133273	0	51	0.0	-87.68	383.70	4.50	-83.18
CN1C(C(=O)NCCOCCOCC(=O)[O-])=CC=C1C1CCCC[NH2+]1	REAL000000133280	0	52	0.0	-86.36	403.82	5.88	-80.49
CC(C)C[N@@H+]1CCCC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133300	0	50	0.0	-67.57	380.26	6.26	-61.31
CC(C)C[N@H+]1CCCC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133300	1	50	0.0	-66.31	390.62	6.18	-60.13
O=C([O-])COCCOCCNC(=O)C[NH+]1CCC(CO)CC1	REAL000000133301	1	48	0.0	-70.25	379.72	2.16	-68.09
O=C([O-])COCCOCCNC(=O)C1[NH2+]CCCC1C1=CC=CC=C1	REAL000000133305	0	51	0.0	-68.87	402.99	6.16	-62.71
O=C([O-])COCCOCCNC(=O)C1(C2=CC=CC=C2)CCC[NH2+]1	REAL000000133306	0	48	0.0	-76.48	382.09	5.60	-70.88
CC1(C)CCCC1([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000133310	0	47	0.0	-84.21	358.26	3.05	-81.17
[NH3+]C1CN(CC2=CC=CC=C2)CC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133311	0	53	0.0	-73.74	418.47	1.72	-72.02
NC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133311	1	53	0.0	-74.94	425.95	4.43	-70.51
NC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133311	1	53	0.0	-73.25	424.80	4.61	-68.64
O=C([O-])COCCOCCNC(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL000000133314	0	42	0.0	-78.43	357.32	3.24	-75.19
CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC(N2CC[NH2+]CC2)=N1	REAL000000133315	0	49	0.0	-90.41	406.14	2.42	-87.99
O=C([O-])COCCOCCNC(=O)C12CC[N@H+](C1)CCC2	REAL000000133321	0	45	0.0	-80.11	347.86	4.20	-75.91
O=C([O-])COCCOCCNC(=O)C12CC[N@@H+](C1)CCC2	REAL000000133321	1	45	0.0	-74.10	347.85	4.21	-69.89
O=C([O-])COCCOCCNC(=O)C1CCCC2CCC[N@@H+]21	REAL000000133323	0	48	0.0	-62.62	370.56	5.80	-56.82
O=C([O-])COCCOCCNC(=O)C1CCCC2CCC[N@H+]21	REAL000000133323	1	48	0.0	-63.91	370.49	5.80	-58.10
O=C([O-])COCCOCCNC(=O)C1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1	REAL000000133326	0	55	0.0	-80.48	427.98	3.86	-76.62
[NH3+]C(CC1CCS(=O)(=O)C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133327	0	47	0.0	-93.45	386.69	-0.71	-94.15
O=C([O-])COCCOCCNC(=O)CC[C@@H]1CCCC[NH2+]1	REAL000000133328	0	47	0.0	-80.73	371.03	4.08	-76.65
[NH3+]C(CC1=CC=C2C=CNC2=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133334	0	48	0.0	-77.43	398.50	3.37	-74.06
[NH3+]CCC1=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000133335	0	44	0.0	-95.32	368.05	3.35	-91.98
COC(=O)CC[C@@H]([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000133336	0	43	0.0	-83.03	363.25	1.15	-81.88
O=C([O-])COCCOCCNC(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL000000133337	0	42	0.0	-89.85	359.71	3.80	-86.05
O=C([O-])COCCOCCNC(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL000000133338	0	46	0.0	-69.52	367.10	3.56	-65.96
[NH3+]C1(CCC(=O)NCCOCCOCC(=O)[O-])CCCC1	REAL000000133351	0	47	0.0	-82.18	370.65	2.92	-79.26
O=C([O-])COCCOCCNC(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=C(F)C=C1F	REAL000000133352	0	48	0.0	-95.67	400.14	5.22	-90.45
O=C([O-])COCCOCCNC(=O)C1[NH2+]CCC2=C1C=CO2	REAL000000133353	1	42	0.0	-76.21	345.01	3.17	-73.05
O=C([O-])COCCOCCNC(=O)C1CCC2CCCC[N@@H+]21	REAL000000133363	0	48	0.0	-67.83	367.65	5.47	-62.35
O=C([O-])COCCOCCNC(=O)C1CCC2CCCC[N@H+]21	REAL000000133363	1	48	0.0	-65.26	373.78	5.93	-59.33
O=C([O-])COCCOCCNC(=O)CC1=CSC(C2CC[NH2+]CC2)=N1	REAL000000133368	0	50	0.0	-88.74	417.73	3.73	-85.01
COC(=O)C[C@@H]([NH3+])CC(=O)NCCOCCOCC(=O)[O-]	REAL000000133369	0	43	0.0	-76.37	358.54	1.30	-75.07
[NH3+]C(CC1=CC=CC=C1Cl)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133370	0	44	0.0	-72.88	380.91	3.69	-69.20
[NH3+]CC1=CC=C(C2(C(=O)NCCOCCOCC(=O)[O-])CC2)C=C1	REAL000000133371	0	48	0.0	-78.59	397.97	4.26	-74.33
[NH3+]CC1(CC(=O)NCCOCCOCC(=O)[O-])CCS(=O)(=O)CC1	REAL000000133375	0	50	0.0	-87.61	388.95	-0.85	-88.46
O=C([O-])COCCOCCNC(=O)[C@@H]1C[NH2+]C[C@H]1CC1=CC=CC=C1	REAL000000133376	0	51	0.0	-82.71	413.83	5.90	-76.80
COC1=CC=C(C([NH3+])C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000133378	0	45	0.0	-83.29	375.44	1.89	-81.40
CN1N=NC(C[NH3+])=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133380	0	40	0.0	-77.48	346.87	-1.26	-78.74
CC1CN2CC[N@@H+]1CC2C(=O)NCCOCCOCC(=O)[O-]	REAL000000133386	0	47	0.0	-78.62	358.77	1.94	-76.68
CC1CN2CC[N@H+]1CC2C(=O)NCCOCCOCC(=O)[O-]	REAL000000133386	1	47	0.0	-79.61	357.30	1.84	-77.77
[NH3+]C(CC(=O)NCCOCCOCC(=O)[O-])C1CCCCCC1	REAL000000133388	0	53	0.0	-74.20	393.03	4.16	-70.04
[NH3+]C1CCN2N=CC(C(=O)NCCOCCOCC(=O)[O-])=C2C1	REAL000000133389	0	45	0.0	-91.00	368.74	1.16	-89.84
CC1(C)CC[NH2+]CC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133396	0	47	0.0	-86.32	354.87	3.21	-83.11
O=C([O-])COCCOCCNC(=O)C1(C2(O)C[NH2+]C2)CCC1	REAL000000133404	0	46	0.0	-97.29	364.55	-0.41	-97.70
O=C([O-])COCCOCCNC(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL000000133426	0	44	0.0	-82.29	370.52	0.14	-82.14
[NH3+]C(CC(F)(F)F)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133427	0	37	0.0	-74.29	323.75	0.84	-73.45
CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC(C[NH3+])=N1	REAL000000133429	1	40	0.0	-88.78	351.25	0.40	-88.39
[NH3+]CC(C(=O)NCCOCCOCC(=O)[O-])C1CCOC1	REAL000000133432	0	45	0.0	-73.39	357.02	0.24	-73.15
O=C([O-])COCCOCCNC(=O)CC[C@H]1CCCC[NH2+]1	REAL000000133433	0	47	0.0	-77.04	371.04	4.08	-72.96
CC1(C)CCC([NH3+])(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000133434	0	47	0.0	-80.07	367.53	2.61	-77.46
[NH3+]CC12CC(C(=O)NCCOCCOCC(=O)[O-])(C1)CO2	REAL000000133445	0	43	0.0	-89.91	355.11	0.11	-89.79
O=C([O-])COCCOCCNC(=O)C1=NN2CC3(CC[NH2+]CC3)OCC2=C1	REAL000000133450	0	53	0.0	-95.12	417.34	2.26	-92.85
CN1N=CC(C(=O)NCCOCCOCC(=O)[O-])=C1CN1CC[NH2+]CC1	REAL000000133451	0	53	0.0	-86.21	416.79	1.05	-85.16
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133452	0	47	0.0	-74.18	357.66	2.61	-71.57
O=C([O-])COCCOCCNC(=O)C(F)C1CCC[NH2+]CC1	REAL000000133453	0	47	0.0	-79.62	368.23	3.39	-76.23
[NH3+]CC(CC(=O)NCCOCCOCC(=O)[O-])C1CCC1	REAL000000133454	0	47	0.0	-72.28	368.84	3.04	-69.24
O=C([O-])COCCOCCNC(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL000000133455	0	41	0.0	-77.31	344.14	2.42	-74.89
O=C([O-])COCCOCCNC(=O)C1=C2C[NH2+]CCN2C(Br)=N1	REAL000000133458	0	42	0.0	-86.60	370.11	2.80	-83.80
O=C([O-])COCCOCCNC(=O)C1=C2C[NH2+]CCN2C=N1	REAL000000133459	0	42	0.0	-86.46	348.66	3.03	-83.43
[NH3+][C@H](CC(=O)NCCOCCOCC(=O)[O-])CC1CCCCC1	REAL000000133460	0	53	0.0	-70.10	405.85	4.44	-65.66
O=C([O-])COCCOCCNC(=O)C1=CC=C(C2CCC[NH2+]2)S1	REAL000000133461	0	45	0.0	-84.06	381.46	4.61	-79.45
[NH3+]C(CC1CCCCO1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133462	0	48	0.0	-69.33	380.22	2.03	-67.30
[NH3+][C@H](CC1=CC=CC=N1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133485	0	43	0.0	-67.81	359.93	2.23	-65.58
CC1=CC=CN=C1CC([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000133486	0	46	0.0	-69.69	380.22	2.00	-67.69
[NH3+]C(CCC1=CC=NC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133487	0	46	0.0	-89.92	384.08	2.37	-87.56
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CC12CCC2	REAL000000133488	0	45	0.0	-82.14	356.54	3.25	-78.89
[NH3+][C@@H]1COC[C@@H]1N1C=C(C(=O)NCCOCCOCC(=O)[O-])C=N1	REAL000000133489	0	46	0.0	-78.67	378.05	0.08	-78.59
O=C([O-])COCCOCCNC(=O)C1=CSC(C2CCC[NH2+]C2)=N1	REAL000000133490	0	47	0.0	-86.66	395.76	3.07	-83.59
[NH3+]C1(CCC(=O)NCCOCCOCC(=O)[O-])CCOCC1	REAL000000133491	0	48	0.0	-90.82	371.66	0.83	-89.99
O=C([O-])COCCOCCNC(=O)C1=CN(CCC2CCCC[NH2+]2)N=N1	REAL000000133492	0	53	0.0	-89.40	429.07	3.54	-85.87
O=C([O-])COCCOCCNC(=O)[C@H]1C[NH2+]C[C@@H](C2=CC=CC=C2)C1	REAL000000133493	0	51	0.0	-89.72	406.90	5.81	-83.91
[NH3+][C@H]1CC[C@H](OCC(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000133494	0	48	0.0	-92.21	385.77	2.47	-89.74
O=C([O-])COCCOCCNC(=O)C1(CC(F)F)CC[NH2+]CC1	REAL000000133495	0	47	0.0	-72.22	369.85	3.45	-68.77
O=C([O-])COCCOCCNC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2	REAL000000133508	0	55	0.0	-80.69	435.45	8.48	-72.21
O=C([O-])COCCOCCNC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2	REAL000000133508	1	55	0.0	-82.97	436.67	8.42	-74.55
[NH3+][C@@H](CC1=CC=NC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133527	0	43	0.0	-78.76	362.09	1.57	-77.19
O=C([O-])COCCOCCNC(=O)C1CCC[N@@H+]1C1CC1	REAL000000133534	0	45	0.0	-70.10	358.39	4.97	-65.13
O=C([O-])COCCOCCNC(=O)C1CCC[N@H+]1C1CC1	REAL000000133534	1	45	0.0	-65.19	356.35	4.82	-60.38
C=CCC1(C(=O)NCCOCCOCC(=O)[O-])C[NH2+]CCO1	REAL000000133535	0	46	0.0	-75.60	365.69	2.77	-72.83
[NH3+]C(CC1CC=CCC1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133542	0	48	0.0	-79.11	380.42	3.45	-75.66
[NH3+]C1(CCC(=O)NCCOCCOCC(=O)[O-])CCOC1	REAL000000133543	0	45	0.0	-92.47	359.88	0.24	-92.23
C[C@@]1(CCC(=O)NCCOCCOCC(=O)[O-])CCC[NH2+]1	REAL000000133546	0	47	0.0	-74.43	369.84	3.56	-70.87
O=C([O-])COCCOCCNC(=O)C1=C(C2CCC[NH2+]2)OC=N1	REAL000000133559	0	44	0.0	-72.50	365.78	0.21	-72.30
O=C([O-])COCCOCCNC(=O)[C@@]12C[NH2+]C[C@@H]1CS(=O)(=O)C2	REAL000000133577	0	45	0.0	-110.74	370.35	-0.69	-111.42
C[NH2+]C1(C(=O)NCCOCCOCC(=O)[O-])CC(OC)C1	REAL000000133579	0	45	0.0	-73.56	364.89	1.51	-72.05
CC1(C)COCCC1([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000133580	0	48	0.0	-76.79	356.99	1.37	-75.42
O=C([O-])COCCOCCNC(=O)C1(C2CCOCC2)CC[NH2+]C1	REAL000000133581	0	52	0.0	-70.35	393.77	2.57	-67.79
CC1(C)CCC(C(=O)NCCOCCOCC(=O)[O-])[NH2+]C1	REAL000000133582	0	47	0.0	-66.99	365.61	3.65	-63.34
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CCC12CCC2	REAL000000133583	0	48	0.0	-77.26	365.20	4.02	-73.24
C[NH2+]C(CC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133584	0	47	0.0	-68.38	384.90	5.12	-63.27
O=C([O-])COCCOCCNC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1	REAL000000133585	1	54	0.0	-74.34	421.59	8.03	-66.32
O=C([O-])COCCOCCNC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1	REAL000000133585	1	54	0.0	-69.32	421.55	8.02	-61.30
C[NH2+]C(CC1=CNC2=CC=CC=C12)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133588	0	51	0.0	-71.89	417.74	5.12	-66.77
CC[NH2+]C(CC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133589	0	50	0.0	-79.44	401.05	5.70	-73.74
[NH3+][C@@H](CC1CCCCC1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133590	0	50	0.0	-79.16	388.07	3.54	-75.62
[NH3+]C(CCC1=CC=CC=N1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133591	0	46	0.0	-83.95	383.38	2.35	-81.60
[NH3+]C(CN1C=NC=N1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133592	0	40	0.0	-73.74	341.50	2.37	-71.36
[NH3+][C@H](CCC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133594	0	47	0.0	-78.85	389.20	4.13	-74.71
[NH3+][C@@H](CCC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133595	0	47	0.0	-84.49	389.20	4.13	-80.36
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CC2=CNN=C21	REAL000000133596	0	42	0.0	-84.47	347.00	1.08	-83.39
[NH3+]C1CC2CC1CC2C(=O)NCCOCCOCC(=O)[O-]	REAL000000133597	0	45	0.0	-88.67	353.71	2.41	-86.26
CC1=C(C(=O)NCCOCCOCC(=O)[O-])NC(C2CC[NH2+]CC2)=N1	REAL000000133598	0	51	0.0	-92.27	407.81	3.28	-88.99
O=C([O-])COCCOCCNC(=O)C1=NOC(CC2CCCC[NH2+]2)=C1	REAL000000133599	0	50	0.0	-77.37	406.93	4.48	-72.89
[NH3+]C(CC(=O)NCCOCCOCC(=O)[O-])CC1CCCC1	REAL000000133600	0	50	0.0	-69.78	389.23	3.86	-65.92
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CC12CCS(=O)(=O)CC2	REAL000000133603	0	51	0.0	-102.52	401.02	0.16	-102.35
[NH3+][C@H](C(=O)NCCOCCOCC(=O)[O-])C1CCCCC1	REAL000000133604	0	47	0.0	-81.14	364.22	2.85	-78.29
CC(C)(C)C[C@@H]1C[NH2+]C[C@H]1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133605	0	53	0.0	-80.20	404.02	4.44	-75.76
C=CCC1(C(=O)NCCOCCOCC(=O)[O-])CC[NH2+]CC1	REAL000000133606	0	48	0.0	-83.78	373.78	3.86	-79.92
C=CCC1(C(=O)NCCOCCOCC(=O)[O-])CCC[NH2+]C1	REAL000000133612	0	48	0.0	-67.09	368.47	4.53	-62.56
C=CCC1(C(=O)NCCOCCOCC(=O)[O-])CC[NH2+]C1	REAL000000133613	0	45	0.0	-69.63	358.61	3.70	-65.92
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CCC12CCOC2	REAL000000133614	0	49	0.0	-91.86	368.02	1.86	-90.01
O=C([O-])COCCOCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1	REAL000000133620	0	48	0.0	-72.20	373.15	4.19	-68.01
[NH3+]CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC=C1	REAL000000133671	0	38	0.0	-68.41	332.44	1.65	-66.76
[NH3+]C(CC(=O)NCCOCCOCC(=O)[O-])C1=CC=CC(F)=C1	REAL000000133700	0	44	0.0	-80.25	369.95	3.55	-76.70
O=C([O-])COCCOCCNC(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL000000133701	0	45	0.0	-76.94	361.15	3.67	-73.27
O=C([O-])COCCOCCNC(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL000000133702	0	51	0.0	-82.08	391.90	5.49	-76.59
[NH3+]C[C@@H]1COC[C@H]1N1C=C(C(=O)NCCOCCOCC(=O)[O-])N=N1	REAL000000133703	0	48	0.0	-96.81	400.58	-1.06	-97.87
O=C([O-])COCCOCCNC(=O)C12CC(C[NH2+]1)CCC2	REAL000000133705	0	45	0.0	-76.35	347.77	3.44	-72.91
C=CCOCC1(C(=O)NCCOCCOCC(=O)[O-])CCC[NH2+]C1	REAL000000133706	0	52	0.0	-68.39	406.87	4.28	-64.11
CC1=C(C([NH3+])C(=O)NCCOCCOCC(=O)[O-])C=NN1C	REAL000000133707	1	44	0.0	-82.86	363.99	0.85	-82.01
CC(C)[N@@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000133709	0	50	0.0	-62.85	378.57	5.94	-56.91
CC(C)[N@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000133709	1	50	0.0	-65.34	378.55	5.94	-59.40
C[N@@H+]1CC(C(=O)NCCOCCOCC(=O)[O-])C(C(F)(F)F)C1	REAL000000133713	0	44	0.0	-81.56	360.33	4.69	-76.87
C[N@H+]1CC(C(=O)NCCOCCOCC(=O)[O-])C(C(F)(F)F)C1	REAL000000133713	1	44	0.0	-69.88	363.32	4.49	-65.38
COC1C[NH2+]CCC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133717	0	45	0.0	-87.67	361.26	2.30	-85.37
O=C([O-])COCCOCCNC(=O)C1=C2C[NH2+]CCN2C=C1	REAL000000133729	0	43	0.0	-82.27	353.07	3.37	-78.89
O=C([O-])COCCOCCNC(=O)CC1CC2(CCC2)C[NH2+]1	REAL000000133748	0	48	0.0	-65.07	379.35	4.34	-60.73
O=C([O-])COCCOCCNC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL000000133755	0	45	0.0	-71.50	354.74	3.59	-67.91
[NH3+]C(CC1=CC=CC(F)=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133780	0	44	0.0	-76.50	373.56	3.41	-73.09
[NH3+][C@H](CC(=O)NCCOCCOCC(=O)[O-])C1CCCCC1	REAL000000133781	0	50	0.0	-68.39	380.74	3.76	-64.63
[NH3+]C1CCC(C(=O)NCCOCCOCC(=O)[O-])C2=CC=CC=C21	REAL000000133782	0	48	0.0	-74.04	377.68	4.25	-69.79
[NH3+][C@H]1CC[C@@H](CC(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000133790	0	47	0.0	-90.47	362.13	2.50	-87.97
O=C([O-])COCCOCCNC(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL000000133791	0	45	0.0	-64.79	364.44	3.95	-60.84
O=C([O-])COCCOCCNC(=O)C1CCC(C2CCC2)[NH2+]C1	REAL000000133792	0	51	0.0	-77.68	397.51	5.15	-72.53
O=C([O-])COCCOCCNC(=O)C(F)(F)C1CCC[NH2+]C1	REAL000000133793	0	44	0.0	-78.78	359.06	3.15	-75.63
COC1=CC=C([C@H](C)[NH3+])C=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133794	0	48	0.0	-98.62	391.55	3.89	-94.73
O=C([O-])COCCOCCNC(=O)C1(C2=CC[NH2+]CC2)CCOCC1	REAL000000133795	0	53	0.0	-91.78	402.61	3.28	-88.51
CC(C)CC1(C(=O)NCCOCCOCC(=O)[O-])CC[NH2+]CC1	REAL000000133796	0	53	0.0	-69.75	391.37	5.01	-64.74
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CC(F)(F)C1	REAL000000133800	0	41	0.0	-80.76	346.87	1.92	-78.83
C=CCOCC1(C(=O)NCCOCCOCC(=O)[O-])CC[NH2+]C1	REAL000000133801	0	49	0.0	-68.80	395.62	3.38	-65.42
C=CCOCC1(C(=O)NCCOCCOCC(=O)[O-])CC[NH2+]CC1	REAL000000133802	0	52	0.0	-80.10	402.75	3.88	-76.22
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CCC12CCOCC2	REAL000000133803	0	52	0.0	-82.18	384.82	2.61	-79.57
CC(C)(C(=O)NCCOCCOCC(=O)[O-])C1=CC[NH2+]CC1	REAL000000133804	0	48	0.0	-75.45	373.34	3.98	-71.46
O=C([O-])COCCOCCNC(=O)C1CC2(C[NH2+]1)CCCCC2	REAL000000133805	0	51	0.0	-69.81	389.16	4.54	-65.27
CC1=NN(C)C=C1C([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000133806	1	44	0.0	-87.01	366.93	0.99	-86.02
[NH3+]C(CC1CCOC1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133814	0	45	0.0	-81.57	358.16	0.74	-80.82
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000133815	1	44	0.0	-77.56	367.98	1.34	-76.22
CC1=C(C)[NH+]=C(CCC(=O)NCCOCCOCC(=O)[O-])N1	REAL000000133818	1	45	0.0	-67.45	376.16	4.25	-63.20
O=C([O-])COCCOCCNC(=O)C1=CN(CC2C[NH2+]CCO2)N=N1	REAL000000133822	0	48	0.0	-92.64	400.36	0.50	-92.13
[NH3+]C1(CC(=O)NCCOCCOCC(=O)[O-])CCSC1	REAL000000133823	0	42	0.0	-70.27	345.58	1.97	-68.30
[NH3+]CC1=C(Cl)SC(C(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000133824	0	38	0.0	-81.52	352.91	2.16	-79.36
O=C([O-])COCCOCCNC(=O)C1CCC2(CC[NH2+]C2)CC1	REAL000000133874	0	51	0.0	-82.17	388.20	4.44	-77.73
C=C(F)C1(CC(=O)NCCOCCOCC(=O)[O-])C[NH2+]C1	REAL000000133884	0	42	0.0	-79.29	345.51	2.37	-76.91
O=C([O-])COCCOCCNC(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL000000133885	0	45	0.0	-91.12	366.70	4.63	-86.49
[NH3+][C@H](COCC1=CC=CC=C1)CC(=O)NCCOCCOCC(=O)[O-]	REAL000000133886	0	51	0.0	-75.53	421.59	3.59	-71.94
CC1(C)[NH2+]CCC1CC(=O)NCCOCCOCC(=O)[O-]	REAL000000133887	0	47	0.0	-74.71	366.45	3.39	-71.32
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000133895	0	41	0.0	-77.25	362.67	3.09	-74.15
C=CC1(CC(=O)NCCOCCOCC(=O)[O-])CC[NH2+]CC1	REAL000000133896	0	48	0.0	-77.13	365.55	3.64	-73.49
O=C([O-])COCCOCCNC(=O)C1CC2(CCCC2)C[NH2+]1	REAL000000133897	0	48	0.0	-69.47	374.04	4.01	-65.45
[NH3+][C@@H](COCC1=CC=CC=C1)CC(=O)NCCOCCOCC(=O)[O-]	REAL000000133898	0	51	0.0	-70.11	421.59	3.59	-66.52
O=C([O-])COCCOCCNC(=O)C1=NOC(CC2CC[NH2+]CC2)=C1	REAL000000133899	0	50	0.0	-83.35	407.97	4.27	-79.08
O=C([O-])COCCOCCNC(=O)C[NH2+]CCC(F)(F)F	REAL000000133900	0	40	0.0	-79.42	351.28	2.87	-76.54
O=C([O-])COCCOCCNC(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL000000133907	0	48	0.0	-70.64	364.70	4.28	-66.37
O=C([O-])COCCOCCNC(=O)C1CCC2(CCC2)C[NH2+]1	REAL000000133908	0	48	0.0	-67.66	375.54	4.29	-63.37
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CC2=C1C=CC=C2C(F)(F)F	REAL000000133910	0	48	0.0	-84.29	398.52	5.33	-78.96
O=C([O-])COCCOCCNC(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL000000133911	0	48	0.0	-81.53	385.58	4.47	-77.06
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CC2CCC1C2	REAL000000133913	0	48	0.0	-83.16	368.33	3.41	-79.75
CC([NH3+])C1=NOC=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133920	0	40	0.0	-75.77	342.70	0.57	-75.20
C=CCC1(C(=O)NCCOCCOCC(=O)[O-])CCC[NH2+]CC1	REAL000000133921	0	51	0.0	-80.39	379.60	5.21	-75.18
O=C([O-])COCCOCCNC(=O)C1CC2(CCC2)C[NH2+]1	REAL000000133922	0	45	0.0	-72.92	359.85	3.54	-69.38
CC1=CC(C)=CC(C([NH3+])C(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000133923	0	47	0.0	-73.39	388.78	3.93	-69.46
CN1N=CC2=C1CC[NH2+]C2C(=O)NCCOCCOCC(=O)[O-]	REAL000000133931	1	45	0.0	-82.50	366.38	2.65	-79.85
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CC(COCC2=CC=CC=C2)C1	REAL000000133932	0	55	0.0	-91.22	447.15	4.62	-86.60
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CC1C1=CC=CC=C1	REAL000000133933	0	48	0.0	-77.24	396.67	4.65	-72.59
[NH3+]C1CCC2(CC2)CC1C(=O)NCCOCCOCC(=O)[O-]	REAL000000133934	0	48	0.0	-71.99	381.10	3.34	-68.65
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CC(C(F)F)C1	REAL000000133935	0	41	0.0	-85.31	343.05	1.76	-83.55
O=C([O-])COCCOCCNC(=O)C1(C2CC[NH2+]CC2)CCOCC1	REAL000000133942	0	55	0.0	-91.28	405.39	3.13	-88.15
O=C([O-])COCCOCCNC(=O)C1=NN(C2CC[NH2+]CC2)C=C1	REAL000000133960	0	48	0.0	-95.46	391.09	3.19	-92.26
COC(=O)CC[C@@H]([NH3+])CC(=O)NCCOCCOCC(=O)[O-]	REAL000000133961	0	46	0.0	-80.84	380.84	2.05	-78.80
O=C([O-])COCCOCCNC(=O)C1(C2=CC[NH2+]CC2)CC1	REAL000000133962	0	46	0.0	-88.37	373.83	4.26	-84.12
O=C([O-])COCCOCCNC(=O)C12CC[NH2+]C1CCCCC2	REAL000000133967	0	51	0.0	-67.66	379.99	3.90	-63.75
[NH3+][C@H](COCC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133968	0	48	0.0	-72.68	404.00	2.69	-70.00
[NH3+]C[C@H]1CC[C@H](C(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000133969	0	47	0.0	-91.86	368.74	2.82	-89.04
[NH3+][C@@H](COCC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000133970	0	48	0.0	-73.56	404.00	2.68	-70.88
O=C([O-])COCCOCCNC(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL000000133971	0	45	0.0	-86.43	368.67	3.47	-82.95
CC(C)(C(=O)NCCOCCOCC(=O)[O-])C1CC[NH2+]CC1	REAL000000133972	0	50	0.0	-79.77	375.40	3.93	-75.83
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CCCCCC1	REAL000000133975	0	47	0.0	-78.51	352.17	2.34	-76.17
CC1=CC(C)=C(C([NH3+])C(=O)NCCOCCOCC(=O)[O-])C(C)=C1	REAL000000133984	0	50	0.0	-74.21	384.68	5.27	-68.94
[NH3+]CC1(C2=NOC=C2C(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000133985	0	44	0.0	-78.75	373.12	1.93	-76.82
O=C([O-])COCCOCCNC(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL000000133986	0	45	0.0	-70.79	347.90	3.77	-67.03
O=C([O-])COCCOCCNC(=O)C1=C(C2C3CC2[NH2+]C3)OC=N1	REAL000000134001	0	45	0.0	-80.87	371.39	0.65	-80.22
[NH3+]C(CC1=CC=C(OC(F)F)C=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134040	0	48	0.0	-79.26	406.40	2.91	-76.34
[NH3+]C(CC1=CC=CS1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134041	0	41	0.0	-70.50	357.47	2.46	-68.04
[NH3+]CCCCCCCCCC(=O)NCCOCCOCC(=O)[O-]	REAL000000134042	0	55	0.0	-87.14	440.27	5.08	-82.06
O=C([O-])COCCOCCNC(=O)C1=NOC2(CC[NH2+]C2)C1	REAL000000134064	0	43	0.0	-81.67	357.57	1.18	-80.49
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=C(F)C(Cl)=C1	REAL000000134086	1	41	0.0	-80.58	368.54	3.15	-77.43
C#CCC1(C(=O)NCCOCCOCC(=O)[O-])CC[NH2+]CC1	REAL000000134087	0	46	0.0	-81.16	361.83	4.26	-76.90
CN1C=C2C(=N1)CC[NH2+]C2C(=O)NCCOCCOCC(=O)[O-]	REAL000000134091	1	45	0.0	-77.28	366.82	2.71	-74.57
O=C([O-])COCCOCCNC(=O)C1CC2(C[NH2+]1)CCOCC2	REAL000000134092	0	49	0.0	-76.95	380.81	2.13	-74.82
CC1(C)OC2(C[NH3+])CC1(C(=O)NCCOCCOCC(=O)[O-])C2	REAL000000134094	0	49	0.0	-90.80	386.20	1.32	-89.48
CC12CC3(C)CC([NH3+])(C1)CC(C(=O)NCCOCCOCC(=O)[O-])(C2)C3	REAL000000134141	0	58	0.0	-83.33	429.35	4.64	-78.69
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CCC(C(F)F)CC1	REAL000000134142	0	47	0.0	-84.00	372.39	2.81	-81.19
[NH3+]CC12CC(C(=O)NCCOCCOCC(=O)[O-])(C1)C1(CCC1)O2	REAL000000134143	0	50	0.0	-92.60	396.97	2.03	-90.57
CC1OC2(C[NH3+])CC1(C(=O)NCCOCCOCC(=O)[O-])C2	REAL000000134144	0	46	0.0	-84.34	372.86	0.75	-83.59
[NH3+]CC1=CC=C(C2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2)C=C1	REAL000000134147	0	51	0.0	-95.77	420.63	6.00	-89.77
O=C([O-])COCCOCCNC(=O)CC1CC2(C[NH2+]1)CCOCC2	REAL000000134148	0	52	0.0	-69.11	400.29	2.97	-66.14
O=C([O-])COCCOCCNC(=O)CC1CC[NH2+]C2(CC2)C1	REAL000000134149	0	48	0.0	-75.74	380.37	4.37	-71.37
[NH3+]CC1=CC=CC(C2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2)=C1	REAL000000134151	0	51	0.0	-97.36	420.64	6.01	-91.35
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CCC2=CC=CC=C21	REAL000000134175	0	48	0.0	-74.66	382.64	4.40	-70.25
[NH3+]CC1(C(=O)NCCOCCOCC(=O)[O-])CC12CCC2	REAL000000134176	0	45	0.0	-74.45	369.88	2.74	-71.71
[NH3+]CC1=CC=CC([C@@H]2C[C@H]2C(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000134178	0	48	0.0	-88.44	399.08	4.59	-83.85
[NH3+]CC1=CC=C([C@@H]2C[C@H]2C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000134179	0	48	0.0	-92.26	399.08	4.59	-87.67
[NH3+]CC1=CC=CC=C1C1=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000134180	0	51	0.0	-88.45	419.40	5.96	-82.48
CC(C1=CC=CC=C1)C([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000134181	0	47	0.0	-74.87	380.54	3.97	-70.90
C=CCOCC1(C(=O)NCCOCCOCC(=O)[O-])C[NH2+]CCO1	REAL000000134182	0	50	0.0	-78.01	403.75	2.14	-75.87
CCC(C1=CC=CC=C1)C([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000134183	0	50	0.0	-85.71	391.10	4.62	-81.09
COC(=O)[C@@]12CC[C@]1(C(=O)NCCOCCOCC(=O)[O-])C[NH2+]C2	REAL000000134184	0	48	0.0	-92.57	390.83	2.96	-89.61
O=C([O-])COCCOCCNC(=O)C1CNC(=O)CC12CC[NH2+]CC2	REAL000000134186	0	52	0.0	-101.78	390.48	1.38	-100.40
CCOC1=CC=C(C([NH3+])C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000134187	0	48	0.0	-76.14	397.29	2.83	-73.31
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NCCOCCOCC(=O)[O-]	REAL000000134188	0	45	0.0	-83.61	346.10	3.35	-80.26
O=C([O-])COCCOCCNC(=O)C12CC1CC[NH2+]CC2	REAL000000134190	0	45	0.0	-86.84	354.53	3.55	-83.29
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CCCCO1	REAL000000134191	0	45	0.0	-74.28	359.60	0.95	-73.33
O=C([O-])COCCOCCNC(=O)C1CC2(C1)CCC[NH2+]2	REAL000000134192	0	45	0.0	-80.29	355.58	3.26	-77.03
[NH3+][C@@H](CCSC(F)(F)F)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134193	0	41	0.0	-84.49	372.26	2.18	-82.31
[NH3+]CC1=CC=CC=C1CCC(=O)NCCOCCOCC(=O)[O-]	REAL000000134197	0	47	0.0	-85.99	383.16	3.88	-82.10
[NH3+]CC1=CC=C(C2=CC=CC(C(=O)NCCOCCOCC(=O)[O-])=C2)C=C1	REAL000000134199	0	51	0.0	-93.76	420.71	6.01	-87.75
O=C([O-])COCCOCCNC(=O)CN1C=NC2=C1CC[NH2+]C21CCOCC1	REAL000000134230	0	56	0.0	-75.22	436.80	4.92	-70.30
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CCCC2CC21	REAL000000134236	0	45	0.0	-83.79	352.47	2.66	-81.13
[NH3+]C(CC1=CC=CC(Br)=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134261	0	44	0.0	-75.61	388.45	3.96	-71.65
[NH3+]CC1=CC=C(CC(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000134262	0	44	0.0	-87.33	371.17	3.24	-84.09
O=C([O-])COCCOCCNC(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL000000134263	0	48	0.0	-66.62	386.97	5.48	-61.14
CN1C=C(CC([NH3+])C(=O)NCCOCCOCC(=O)[O-])C=N1	REAL000000134293	0	44	0.0	-77.98	370.43	1.08	-76.90
CC1(C)C[NH2+]CC(CC(=O)NCCOCCOCC(=O)[O-])O1	REAL000000134294	0	48	0.0	-84.53	377.81	3.02	-81.51
COCC1(C(=O)NCCOCCOCC(=O)[O-])CCC[NH2+]CC1	REAL000000134298	0	51	0.0	-63.45	381.34	3.17	-60.28
O=C([O-])COCCOCCNC(=O)C1(C2CC[NH2+]CC2)CCC1	REAL000000134301	0	51	0.0	-79.90	387.66	4.49	-75.41
CC(C)(CC1=CC=C(C[NH3+])C=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134306	0	53	0.0	-90.42	422.17	4.88	-85.54
CC(C)C(C1=CC=CC=C1)C([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000134307	0	53	0.0	-84.85	413.75	5.09	-79.76
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CC2(C1)CCOCC2	REAL000000134313	0	49	0.0	-90.96	380.74	1.06	-89.90
CC(C)(C)C1=CC=C(C([NH3+])C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000134314	0	53	0.0	-73.47	422.13	4.92	-68.55
O=C([O-])COCCOCCNC(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL000000134315	0	49	0.0	-79.08	386.37	4.67	-74.41
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL000000134319	0	51	0.0	-76.49	420.14	6.02	-70.47
O=C([O-])COCCOCCNC(=O)C1=NOC2=C1C[NH2+]CC2	REAL000000134321	0	41	0.0	-83.29	344.60	2.17	-81.12
CC1(C)[NH2+]CCC1C(F)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134325	0	47	0.0	-73.61	372.06	3.33	-70.28
CC(C)(C(=O)NCCOCCOCC(=O)[O-])C1CCC[NH2+]1	REAL000000134328	0	47	0.0	-76.51	360.83	3.73	-72.78
O=C([O-])COCCOCCNC(=O)C1CC2(CCC2)CC[NH2+]1	REAL000000134329	0	48	0.0	-72.98	375.88	4.26	-68.72
O=C([O-])COCCOCCNC(=O)C1(F)C[NH2+]CC12CCC2	REAL000000134339	0	45	0.0	-76.65	359.57	3.38	-73.27
CC1(C)CC(C([NH3+])C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000134340	0	47	0.0	-73.94	376.32	2.70	-71.24
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CC2(CCC2)C1	REAL000000134341	0	48	0.0	-74.71	384.92	3.46	-71.25
[NH3+]CC1CC2CC1CC2C(=O)NCCOCCOCC(=O)[O-]	REAL000000134347	0	48	0.0	-93.87	369.88	2.88	-90.98
[NH3+]CC1=CC=C2C=C(C(=O)NCCOCCOCC(=O)[O-])C=CC2=C1	REAL000000134348	0	47	0.0	-97.99	392.55	4.81	-93.18
[NH3+]CC1(C(=O)NCCOCCOCC(=O)[O-])CC2(CCC2)C1	REAL000000134351	0	48	0.0	-90.79	380.11	3.22	-87.57
O=C([O-])COCCOCCNC(=O)[C@@H]1C[C@H](CC2=CC=CC=C2)C[NH2+]1	REAL000000134360	0	51	0.0	-73.31	411.91	6.01	-67.30
O=C([O-])COCCOCCNC(=O)C1(CF)CC[NH2+]CC1	REAL000000134369	0	44	0.0	-71.02	345.76	3.06	-67.96
[NH3+]C12CCC(C(=O)NCCOCCOCC(=O)[O-])(CC1)CC2	REAL000000134370	0	48	0.0	-90.77	369.44	2.79	-87.98
O=C([O-])COCCOCCNC(=O)C1[NH2+]CCC12CCC2	REAL000000134381	0	45	0.0	-68.41	349.36	3.79	-64.62
O=C([O-])COCCOCCNC(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL000000134382	0	46	0.0	-83.99	357.56	4.05	-79.94
CC([NH3+])(C(=O)NCCOCCOCC(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL000000134383	0	47	0.0	-84.39	397.17	4.26	-80.12
O=C([O-])COCCOCCNC(=O)C1CCC2(CCOCC2)C[NH2+]1	REAL000000134394	0	52	0.0	-71.26	391.72	2.88	-68.38
[NH3+]CC1(C(=O)NCCOCCOCC(=O)[O-])CC12CCOCC2	REAL000000134395	0	49	0.0	-77.83	379.55	1.73	-76.10
[NH3+]CC12CCC(C(=O)NCCOCCOCC(=O)[O-])(CC1)CO2	REAL000000134396	0	49	0.0	-90.85	378.36	1.48	-89.36
CC(C)OCCC([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000134418	0	47	0.0	-75.86	383.59	1.15	-74.72
O=C([O-])COCCOCCNC(=O)C1CC(F)(F)CC[NH2+]1	REAL000000134419	0	41	0.0	-72.44	342.77	2.69	-69.75
[NH3+]C(CC1CCOCC1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134428	0	48	0.0	-82.47	379.20	1.14	-81.33
[NH3+]C1(CC(=O)NCCOCCOCC(=O)[O-])CS(=O)(=O)C1	REAL000000134429	1	41	0.0	-92.27	345.32	-2.50	-94.77
O=C([O-])COCCOCCNC(=O)CC1COC2(C1)CC[NH2+]CC2	REAL000000134430	0	52	0.0	-81.18	404.11	3.31	-77.87
O=C([O-])COCCOCCNC(=O)CC1C[NH2+]C2CCCCC12	REAL000000134431	0	51	0.0	-69.17	390.63	4.46	-64.71
O=C([O-])COCCOCCNC(=O)C1=CN(C[C@@H]2CCC[NH2+]2)N=N1	REAL000000134436	0	47	0.0	-78.14	390.03	2.24	-75.89
COC1=CC=C(C[NH3+])C=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000134437	0	45	0.0	-99.39	373.86	3.15	-96.24
[NH3+]CC1(C(=O)NCCOCCOCC(=O)[O-])CC2CCC1C2	REAL000000134439	0	48	0.0	-71.18	365.20	2.78	-68.40
[NH3+]C1CCCC2=CC(C(=O)NCCOCCOCC(=O)[O-])=CC=C21	REAL000000134447	0	48	0.0	-94.91	383.80	4.35	-90.56
CO[C@@]1(C[NH3+])C[C@@H](C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000134448	0	45	0.0	-85.50	360.53	1.41	-84.10
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CC12CCCC2	REAL000000134449	0	48	0.0	-83.46	369.69	3.65	-79.81
CN1N=CC=C1C([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000134450	1	41	0.0	-77.50	344.59	0.17	-77.33
CN1N=C(C(=O)NCCOCCOCC(=O)[O-])C2=C1CC[NH2+]C2	REAL000000134451	0	45	0.0	-82.21	370.45	2.32	-79.90
O=C([O-])COCCOCCNC(=O)C12C[NH2+]CC1CCCCC2	REAL000000134452	0	51	0.0	-84.86	379.05	3.98	-80.88
O=C([O-])COCCOCCNC(=O)C1CCCC1C1CC[NH2+]CC1	REAL000000134453	0	54	0.0	-69.96	408.16	5.29	-64.67
[NH3+]CC1=CC=CC(OCC(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000134460	0	45	0.0	-88.88	380.09	3.16	-85.72
O=C([O-])COCCOCCNC(=O)C(F)C1CC[NH2+]CC1	REAL000000134461	0	44	0.0	-80.76	352.45	3.13	-77.63
[NH3+]CC1=C2C=C(C(=O)NCCOCCOCC(=O)[O-])C=CC2=CC=C1	REAL000000134462	0	47	0.0	-81.19	387.39	4.70	-76.49
[NH3+]C(CC1=CC=C(Cl)N=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134463	0	43	0.0	-79.93	378.89	1.93	-78.01
[NH3+]CC1=CC=CC(C2=CC=CC(C(=O)NCCOCCOCC(=O)[O-])=C2)=C1	REAL000000134464	0	51	0.0	-98.71	420.72	6.00	-92.71
O=C([O-])COCCOCCNC(=O)C1[NH2+]CCC2=C1C=CC(F)=C2F	REAL000000134465	1	45	0.0	-84.52	376.61	5.05	-79.48
[NH3+]C1CCCC(C(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000134473	0	47	0.0	-90.31	360.25	2.54	-87.77
[NH3+]C1CCCN(CC(=O)NCCOCCOCC(=O)[O-])C1=O	REAL000000134474	0	45	0.0	-84.61	368.75	0.82	-83.79
O=C([O-])COCCOCCNC(=O)C1=CC2=C(CCC[NH2+]C2)S1	REAL000000134475	0	45	0.0	-85.45	376.62	4.44	-81.01
[NH3+]C1CCC(C(=O)NCCOCCOCC(=O)[O-])CCC1(F)F	REAL000000134476	0	47	0.0	-92.35	367.28	2.68	-89.66
CC(C)(C)[C@@H]1C[NH2+]C[C@H](C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000134477	0	53	0.0	-87.69	398.62	4.38	-83.31
[NH3+]CC(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC=C1Cl	REAL000000134484	0	44	0.0	-74.14	377.90	3.45	-70.69
[NH3+]C1CCCC2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2C1	REAL000000134485	0	51	0.0	-86.91	402.05	4.76	-82.15
[NH3+]C(CC(=O)NCCOCCOCC(=O)[O-])C1=CC=C(F)C=C1F	REAL000000134492	0	44	0.0	-82.63	374.95	3.65	-78.98
[NH3+][C@@H](CC1=CC=C(Br)C=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134493	0	44	0.0	-77.92	388.45	3.96	-73.97
O=C([O-])COCCOCCNC(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL000000134494	0	45	0.0	-72.40	360.98	4.58	-67.82
CC1=CC=CC(C(C[NH3+])C(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000134495	0	47	0.0	-79.97	385.63	3.70	-76.27
[NH3+]C(CCOCC(F)(F)F)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134503	0	44	0.0	-88.17	382.89	0.85	-87.32
C[C@@H]1C[C@H](C(=O)NCCOCCOCC(=O)[O-])CC[N@@H+]1C	REAL000000134506	0	47	0.0	-74.80	359.92	4.73	-70.06
C[C@@H]1C[C@H](C(=O)NCCOCCOCC(=O)[O-])CC[N@H+]1C	REAL000000134506	1	47	0.0	-74.05	367.29	5.13	-68.91
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)NCCOCCOCC(=O)[O-]	REAL000000134507	0	48	0.0	-79.63	343.42	3.20	-76.43
O=C([O-])COCCOCCNC(=O)C1=NNC2=C1CC[NH2+]C2	REAL000000134520	0	42	0.0	-90.67	348.45	1.03	-89.64
COC(=O)C1CC(CCC(=O)NCCOCCOCC(=O)[O-])C[NH2+]1	REAL000000134546	1	50	0.0	-84.67	408.61	3.89	-80.79
[NH3+]CC1(C(=O)NCCOCCOCC(=O)[O-])CC2CCC1CC2	REAL000000134547	0	51	0.0	-89.37	379.64	3.32	-86.05
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)NCCOCCOCC(=O)[O-])C[C@@H]2O1	REAL000000134548	0	46	0.0	-68.00	366.09	2.01	-65.99
O=C([O-])COCCOCCNC(=O)C1=COC(C2CC[NH2+]CC2)=N1	REAL000000134549	0	47	0.0	-88.75	388.91	0.78	-87.97
C[NH+](C)CCC1=CC=CC(C(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000134556	0	50	0.0	-78.88	406.57	7.30	-71.58
[NH3+]CC1=CC=C(C2=CC=CC=C2C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000134561	0	51	0.0	-81.33	420.82	6.13	-75.20
C[C@@H]1C[NH2+]C[C@H]1N1C=C(C(=O)NCCOCCOCC(=O)[O-])N=N1	REAL000000134564	0	47	0.0	-92.51	389.37	1.57	-90.95
[NH3+][C@]1(C(=O)NCCOCCOCC(=O)[O-])C[C@@H]2CC[C@@H](C2)C1	REAL000000134567	0	48	0.0	-81.72	359.81	3.35	-78.37
[NH3+]CC12CC(C(=O)NCCOCCOCC(=O)[O-])(CO1)CCC2	REAL000000134569	0	49	0.0	-84.50	377.64	1.33	-83.17
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CC2(C1)CC(F)(F)C2	REAL000000134570	0	45	0.0	-92.76	369.74	2.92	-89.83
CC1(C)CC(C[NH3+])(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000134572	0	47	0.0	-87.49	369.48	2.30	-85.19
O=C([O-])COCCOCCNC(=O)C1(C2CC2)CC[NH2+]C1	REAL000000134573	0	45	0.0	-84.99	356.10	4.24	-80.76
[NH3+]C1CCOC(CC(=O)NCCOCCOCC(=O)[O-])C1	REAL000000134578	0	45	0.0	-89.51	363.44	1.37	-88.14
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)NCCOCCOCC(=O)[O-]	REAL000000134579	0	45	0.0	-72.06	343.62	2.74	-69.32
[NH3+]C1CC2(C1)CCC(C(=O)NCCOCCOCC(=O)[O-])CC2	REAL000000134580	0	51	0.0	-84.22	394.37	3.72	-80.50
O=C([O-])COCCOCCNC(=O)CC1CCC2(CC[NH2+]CC2)CC1	REAL000000134584	0	57	0.0	-84.99	417.37	5.64	-79.35
O=C([O-])COCCOCCNC(=O)C1CC2(C1)CC[NH2+]CC2	REAL000000134585	0	48	0.0	-83.53	375.59	4.10	-79.44
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CC2=CC=NN2C1	REAL000000134586	0	45	0.0	-82.29	365.23	2.20	-80.09
O=C([O-])COCCOCCNC(=O)C1[NH2+]CCC1C1CC1	REAL000000134617	0	45	0.0	-79.00	354.36	3.83	-75.17
O=C([O-])COCCOCCNC(=O)C1=CSC(CC2CC[NH2+]C2)=N1	REAL000000134620	0	47	0.0	-88.66	399.44	3.08	-85.58
[NH3+]C(CC1=CSC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134628	0	41	0.0	-74.68	357.34	2.27	-72.40
CSC1=CC=C(Cl)C(CC([NH3+])C(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000134629	0	48	0.0	-68.08	413.59	5.06	-63.02
C[NH+](C)C1(C(=O)NCCOCCOCC(=O)[O-])COC2=CC=CC=C2C1	REAL000000134631	1	52	0.0	-79.67	400.47	7.38	-72.29
[NH3+][C@H](C(=O)NCCOCCOCC(=O)[O-])[C@@H]1CC2=CC=CC=C2O1	REAL000000134634	0	46	0.0	-87.60	382.08	2.60	-84.99
O=C([O-])COCCOCCNC(=O)CC1C[NH2+]C2(CCC2)CO1	REAL000000134650	0	49	0.0	-79.49	388.25	3.47	-76.02
CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC(C(C)[NH3+])=N1	REAL000000134651	0	43	0.0	-86.75	371.83	1.10	-85.65
CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC(CC2CC[NH2+]CC2)=N1	REAL000000134652	0	53	0.0	-82.01	433.12	4.74	-77.27
O=C([O-])COCCOCCNC(=O)C1=CSC(CC2CC[NH2+]CC2)=N1	REAL000000134653	0	50	0.0	-89.25	414.77	3.78	-85.47
O=C([O-])COCCOCCNC(=O)C1CC2(C1)CCC[NH2+]C2	REAL000000134654	0	48	0.0	-87.10	375.28	4.13	-82.97
O=C([O-])COCCOCCNC(=O)C1CC1C1CCC[NH2+]C1	REAL000000134655	0	48	0.0	-85.63	382.58	4.49	-81.14
O=C([O-])COCCOCCNC(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL000000134656	0	47	0.0	-90.80	371.17	0.89	-89.91
O=C([O-])COCCOCCNC(=O)CC1CCC2C[NH2+]CCC2C1	REAL000000134658	0	54	0.0	-83.53	410.30	5.43	-78.10
CCOC(=O)C1(C(=O)NCCOCCOCC(=O)[O-])CCC[NH2+]C1	REAL000000134659	0	50	0.0	-72.54	393.98	4.06	-68.48
O=C([O-])COCCOCCNC(=O)C1CC[NH2+]C12CCC2	REAL000000134662	0	45	0.0	-75.89	356.02	3.45	-72.44
CN1N=C2CC[NH2+]CC2=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000134663	0	45	0.0	-83.77	372.57	2.24	-81.53
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CC2CCC(C2)C1	REAL000000134700	0	48	0.0	-97.42	350.01	3.10	-94.31
CC1(C)C2CCC1(C(=O)NCCOCCOCC(=O)[O-])C([NH3+])C2	REAL000000134701	0	51	0.0	-89.73	375.08	3.50	-86.23
C[NH+](C)CCOC1=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000134706	0	51	0.0	-82.53	413.87	6.24	-76.29
CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC(C2CCC[NH2+]C2)=N1	REAL000000134728	0	50	0.0	-84.81	413.96	3.89	-80.92
CC([NH3+])CN1C=C(C(=O)NCCOCCOCC(=O)[O-])C=N1	REAL000000134731	0	44	0.0	-81.00	367.68	1.62	-79.38
O=C([O-])COCCOCCNC(=O)C1=CC=C(F)C2=C1CC[NH2+]C2	REAL000000134732	0	45	0.0	-78.58	366.50	4.65	-73.93
[NH3+]C(CC1=CN=CC(Br)=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134733	0	43	0.0	-78.59	383.35	2.16	-76.42
CC1=CC(C(=O)NCCOCCOCC(=O)[O-])=CC(C)=C1C[NH3+]	REAL000000134734	0	47	0.0	-92.94	379.61	3.64	-89.30
C[NH2+]CC1=C(C)C=C(C(=O)NCCOCCOCC(=O)[O-])C=C1C	REAL000000134735	0	50	0.0	-86.82	402.22	5.48	-81.34
COC1C[NH2+]CC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000134737	0	45	0.0	-84.09	362.23	1.38	-82.70
[NH3+]CC1CC(CC(=O)NCCOCCOCC(=O)[O-])CO1	REAL000000134739	0	45	0.0	-83.33	364.26	0.51	-82.82
[NH3+]CC(CC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134740	0	47	0.0	-85.62	380.91	3.91	-81.71
O=C([O-])COCCOCCNC(=O)C1COC2(C1)CC[NH2+]CC2	REAL000000134741	0	49	0.0	-77.97	384.00	2.57	-75.40
O=C([O-])COCCOCCNC(=O)CC1CC[NH2+]CCC1(F)F	REAL000000134742	0	47	0.0	-76.71	366.30	3.63	-73.08
C[NH2+]CC1=CC=CC(OCC(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000134746	0	48	0.0	-83.52	401.83	5.04	-78.49
O=C([O-])COCCOCCNC(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL000000134747	0	45	0.0	-76.82	354.62	3.26	-73.56
CC1(C)C(C[NH3+])CC(C(=O)NCCOCCOCC(=O)[O-])S1(=O)=O	REAL000000134749	0	50	0.0	-113.56	402.79	0.45	-113.11
O=C([O-])COCCOCCNC(=O)C1(C2CCC2)CC[NH2+]C1	REAL000000134756	0	48	0.0	-70.65	367.84	4.29	-66.35
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1(C(F)(F)F)CCC1	REAL000000134757	0	44	0.0	-75.51	357.13	2.50	-73.01
CC(C)(C(=O)NCCOCCOCC(=O)[O-])C1=CC[NH2+]C1	REAL000000134763	0	45	0.0	-72.82	360.64	3.26	-69.56
CCC1(C(=O)NCCOCCOCC(=O)[O-])CCC[NH2+]C1	REAL000000134764	0	47	0.0	-71.83	359.13	3.47	-68.36
O=C([O-])COCCOCCNC(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL000000134765	0	48	0.0	-87.08	388.95	5.10	-81.98
O=C([O-])COCCOCCNC(=O)C1(C2CCC[NH2+]2)CC1	REAL000000134766	0	45	0.0	-77.30	356.46	4.23	-73.07
CC(C)(C(=O)NCCOCCOCC(=O)[O-])C1CC[NH2+]C1	REAL000000134773	0	47	0.0	-80.81	361.15	3.17	-77.64
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CC=CCC1	REAL000000134774	0	45	0.0	-74.80	357.33	2.79	-72.01
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CCSCC1	REAL000000134775	0	42	0.0	-77.97	339.90	1.97	-76.00
O=C([O-])COCCOCCNC(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=C(F)C=C1	REAL000000134776	0	48	0.0	-90.72	395.46	5.17	-85.55
O=C([O-])COCCOCCNC(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL000000134778	0	51	0.0	-64.77	377.22	4.71	-60.06
[NH3+][C@@H](CC1=CN=CN1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134779	0	41	0.0	-77.45	346.56	0.79	-76.66
[NH3+][C@@H](CC1=CNC=N1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134779	1	41	0.0	-72.06	348.46	0.82	-71.24
[NH3+]C(CCC(=O)OCC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134781	0	53	0.0	-83.40	445.03	5.12	-78.28
[NH3+]CC(CC1=CC=C(F)C=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134782	0	47	0.0	-73.38	392.25	3.80	-69.59
CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC(CC[NH3+])=N1	REAL000000134783	0	43	0.0	-91.34	372.77	1.16	-90.19
O=C([O-])COCCOCCNC(=O)C1CC2(C1)CC[NH2+]C2	REAL000000134784	0	45	0.0	-83.82	360.91	3.47	-80.36
O=C([O-])COCCOCCNC(=O)CC1C[NH2+]C2(C1)CCOCC2	REAL000000134785	0	52	0.0	-75.91	400.75	3.17	-72.74
O=C([O-])COCCOCCNC(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL000000134786	0	48	0.0	-77.00	364.76	4.16	-72.84
O=C([O-])COCCOCCNC(=O)C1(C(F)(F)F)CCC[NH2+]C1	REAL000000134787	0	44	0.0	-66.64	356.02	3.46	-63.18
[NH3+]C1CCN(C2=CC(C(=O)NCCOCCOCC(=O)[O-])=CC=N2)CC1	REAL000000134792	0	52	0.0	-89.42	415.72	2.48	-86.94
O=C([O-])COCCOCCNC(=O)COCC1CC[NH2+]CC1	REAL000000134793	0	48	0.0	-84.04	386.52	3.57	-80.47
[NH3+]C(CC1=CC=C(Br)N=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134794	0	43	0.0	-79.90	383.49	2.00	-77.90
O=C([O-])COCCOCCNC(=O)CCC1CC2=CC=CC=C2C[NH2+]1	REAL000000134795	0	51	0.0	-85.19	408.88	6.17	-79.02
CC1=CC=C(CC(C[NH3+])C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000134796	0	50	0.0	-100.26	406.35	4.52	-95.74
[NH3+]C(CC1=COC2=CC=CC=C12)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134797	0	47	0.0	-75.72	393.45	3.71	-72.00
CS(=O)(=O)CC[C@@H]([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL000000134798	0	43	0.0	-92.00	371.43	-2.09	-94.10
O=C([O-])COCCOCCNC(=O)C1(CC2=CC=CC=C2)CC[NH2+]CC1	REAL000000134799	0	54	0.0	-73.54	417.94	6.19	-67.35
O=C([O-])COCCOCCNC(=O)[C@@H]1C[NH2+]C[C@H]1CC(F)(F)F	REAL000000134800	0	44	0.0	-77.04	367.93	3.21	-73.83
[NH3+]CCC1=CC(C(=O)NCCOCCOCC(=O)[O-])=NO1	REAL000000134806	0	40	0.0	-92.62	347.30	0.79	-91.82
O=C([O-])COCCOCCNC(=O)CC12CCCCC1[NH2+]CCC2	REAL000000134813	0	54	0.0	-78.76	390.86	5.07	-73.69
[NH3+][C@H](CC(=O)NCCOCCOCC(=O)[O-])C1=CC=CN=C1	REAL000000134814	0	43	0.0	-71.85	358.45	1.68	-70.17
CC1(C)C[NH2+]CCC1CC(=O)NCCOCCOCC(=O)[O-]	REAL000000134820	0	50	0.0	-78.21	375.61	3.94	-74.27
[NH3+]CC12C3C4C1C1C2C3C41C(=O)NCCOCCOCC(=O)[O-]	REAL000000134821	0	45	0.0	-94.83	366.81	3.78	-91.05
O=C([O-])COCCOCCNC(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL000000134831	0	43	0.0	-66.06	341.83	0.82	-65.24
COC1=CC(C(=O)NCCOCCOCC(=O)[O-])=CC=C1C[NH3+]	REAL000000134834	0	45	0.0	-88.09	374.60	1.95	-86.15
CC1(C)C[NH2+]CC(C(=O)NCCOCCOCC(=O)[O-])O1	REAL000000134848	0	45	0.0	-83.33	357.65	2.49	-80.84
O=C([O-])COCCOCCNC(=O)C1(C(F)F)CC[NH2+]CC1	REAL000000134849	0	44	0.0	-69.90	352.95	2.97	-66.93
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CC2=NC=CN2C1	REAL000000134850	0	45	0.0	-78.99	364.65	2.99	-76.00
[NH3+]C1CCCC2C(C(=O)NCCOCCOCC(=O)[O-])C21	REAL000000134851	0	45	0.0	-79.64	346.92	2.91	-76.73
O=C([O-])COCCOCCNC(=O)C1=CSC(CC2CCC[NH2+]C2)=N1	REAL000000134871	0	50	0.0	-82.82	415.95	3.96	-78.87
CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC(CC2CC[NH2+]C2)=N1	REAL000000134872	0	50	0.0	-79.41	417.50	3.96	-75.45
[NH3+]C(CC1=C2C=CC=CC2=NN1)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134873	0	47	0.0	-81.97	395.64	1.89	-80.08
O=C([O-])COCCOCCNC(=O)[C@H]1[NH2+][C@H]2C[C@@H]1C[C@@H]2O	REAL000000134874	0	43	0.0	-73.36	345.71	-0.51	-73.87
CC(C)[N@@H+]1CCC(C(=O)NCCOCCOCC(=O)[O-])C(C2=CN(C)N=C2)C1	REAL000000134908	0	60	0.0	-78.91	455.83	6.68	-72.23
CC(C)[N@H+]1CCC(C(=O)NCCOCCOCC(=O)[O-])C(C2=CN(C)N=C2)C1	REAL000000134908	1	60	0.0	-78.60	448.64	6.21	-72.39
O=C([O-])COCCOCCNC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL000000134912	0	57	0.0	-71.95	445.63	8.92	-63.04
CC1C[N@H+](CC2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2)CCO1	REAL000000134913	1	55	0.0	-84.40	431.43	6.63	-77.77
CC1C[N@@H+](CC2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2)CCO1	REAL000000134913	1	55	0.0	-84.57	431.49	6.63	-77.95
[NH3+]CCCCC(CC(F)(F)F)C(=O)NCCOCCOCC(=O)[O-]	REAL000000134920	0	49	0.0	-92.84	399.47	3.35	-89.49
O=C([O-])COCCOCCNC(=O)C1C[NH2+]C2(C1)CCOCC2	REAL000000134927	0	49	0.0	-82.86	380.92	2.45	-80.40
CC1(C)COC(C(=O)NCCOCCOCC(=O)[O-])C[NH2+]1	REAL000000134928	0	45	0.0	-84.90	359.05	2.38	-82.52
[NH3+]C1CC2(C1)CC1(CC(C(=O)NCCOCCOCC(=O)[O-])C1)C2	REAL000000134929	0	52	0.0	-91.40	413.85	4.53	-86.88
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C12CC3CC(CC(C3)C1)C2	REAL000000134940	0	55	0.0	-88.14	398.89	4.95	-83.19
[NH3+]C[C@]1(C(=O)NCCOCCOCC(=O)[O-])C[C@@H]1C(F)(F)F	REAL000000134946	0	41	0.0	-74.48	346.14	2.86	-71.62
O=C([O-])COCCOCCNC(=O)C1CC2CC1C[NH2+]C2	REAL000000134947	0	45	0.0	-87.22	347.60	3.50	-83.72
O=C([O-])COCCOCCNC(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL000000134948	0	44	0.0	-74.12	356.53	2.77	-71.35
COC1=CC=C(CC([NH3+])C(=O)NCCOCCOCC(=O)[O-])C=C1OC	REAL000000134953	0	52	0.0	-79.97	425.92	2.57	-77.40
COC1=CC=C(C([NH3+])CC(=O)NCCOCCOCC(=O)[O-])C=N1	REAL000000134954	0	47	0.0	-79.26	390.65	0.17	-79.08
N#CC1=CC=CC(CC([NH3+])C(=O)NCCOCCOCC(=O)[O-])=C1	REAL000000134955	0	45	0.0	-81.75	388.00	3.73	-78.03
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)NCCOCCOCC(=O)[O-]	REAL000000134956	0	47	0.0	-76.30	369.26	3.31	-72.99
COC(=O)C1=CC=C(C[C@H]([NH3+])C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL000000134960	0	50	0.0	-82.48	421.95	3.99	-78.49
O=C([O-])COCCOCCNC(=O)C1C[NH2+]C2(CCC2)CO1	REAL000000134961	0	46	0.0	-80.46	367.99	2.95	-77.51
[NH3+]CC1=C(F)C=CC=C1C(=O)NCCOCCOCC(=O)[O-]	REAL000000134962	0	41	0.0	-67.70	343.58	2.73	-64.97
O=C([O-])COCCOCCNC(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL000000134966	0	44	0.0	-73.07	359.81	0.51	-72.57
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)NCCOCCOCC(=O)[O-])C2	REAL000000134967	0	45	0.0	-76.71	352.60	2.46	-74.25
[NH3+][C@]1(C(=O)NCCOCCOCC(=O)[O-])C[C@H]1C1=CC=CC=C1	REAL000000134968	0	45	0.0	-87.29	368.70	3.93	-83.36
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])C2CC3CC(C2)CC1C3	REAL000000135007	0	52	0.0	-76.92	375.26	3.88	-73.04
C[NH+](C)[C@H]1CC[C@@H](C(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000135010	0	50	0.0	-62.05	378.22	5.65	-56.40
CC(C)(C)C1CCC(C(=O)NCCOCCOCC(=O)[O-])[NH2+]C1	REAL000000135016	0	53	0.0	-77.34	391.17	4.36	-72.99
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CCCOC1	REAL000000135017	0	45	0.0	-76.78	355.59	0.98	-75.80
[NH3+]CCN1CCC(C(=O)NCCOCCOCC(=O)[O-])CC1	REAL000000135040	0	49	0.0	-86.85	385.17	0.40	-86.45
CS(=O)(=O)[C@H]1C[NH2+][C@H](C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000135069	0	44	0.0	-87.84	373.63	-0.84	-88.68
[NH3+]CC12CCC(C(=O)NCCOCCOCC(=O)[O-])(CO1)C2	REAL000000135071	0	46	0.0	-88.63	369.77	0.68	-87.95
COC1CC[NH2+]C(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000135072	0	45	0.0	-66.86	362.02	1.67	-65.19
CCO[C@H]1C[NH2+][C@H](C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000135073	0	45	0.0	-73.79	367.43	1.71	-72.08
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CC2CC2C1	REAL000000135074	0	45	0.0	-75.19	357.88	3.10	-72.08
[NH3+]CCN1C=C(C(=O)NCCOCCOCC(=O)[O-])C=N1	REAL000000135075	0	41	0.0	-91.45	351.72	0.51	-90.94
O=C([O-])COCCOCCNC(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL000000135086	0	45	0.0	-84.82	366.21	1.41	-83.41
CC(C)C[N@@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000135097	0	53	0.0	-70.40	407.11	6.69	-63.71
CC(C)C[N@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000135097	1	53	0.0	-66.25	400.83	6.88	-59.36
CC[N@@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000135098	0	47	0.0	-70.42	368.17	5.26	-65.16
CC[N@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000135098	1	47	0.0	-71.61	368.17	5.26	-66.35
O=C([O-])COCCOCCNC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1	REAL000000135110	0	57	0.0	-69.45	443.33	9.21	-60.25
O=C([O-])COCCOCCNC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1	REAL000000135110	1	57	0.0	-75.79	449.59	9.02	-66.77
C[N@@H+]1CCCC(C(C)(C)C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000135114	0	53	0.0	-76.64	395.91	6.12	-70.53
C[N@H+]1CCCC(C(C)(C)C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000135114	1	53	0.0	-75.89	395.92	6.12	-69.77
CN(C)C1C[NH2+]CC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL000000135120	0	49	0.0	-82.14	374.34	0.91	-81.24
O=C([O-])COCCOCCNC(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL000000135121	0	46	0.0	-68.03	362.88	5.60	-62.44
O=C([O-])COCCOCCNC(=O)C12CC(C1)C[N@H+]2C1CC1	REAL000000135121	1	46	0.0	-69.23	363.98	6.30	-62.93
O=C([O-])C1(C(=O)N2CCC(N3CC(=O)NC3=O)CC2)C[NH2+]CCO1	REAL000000135131	0	44	0.0	-65.01	335.27	1.38	-63.63
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(N2CC(=O)NC2=O)CC1	REAL000000135132	0	42	0.0	-63.66	329.74	0.85	-62.81
O=C([O-])C1(C(=O)N2CCCC(C(F)(F)F)CC2)C[NH2+]CCO1	REAL000000135134	0	41	0.0	-48.76	301.82	5.34	-43.42
CC(C)(CC1=CNC2=C(Br)C=CC=C12)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135136	0	46	0.0	-62.20	375.01	5.32	-56.88
CC(C)(CC1=CNC2=C(Br)C=CC=C12)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000135137	0	43	0.0	-34.34	352.60	4.73	-29.61
CN1N=C(NC(=O)C2(C(=O)[O-])CNCCO2)C2=C1C[NH2+]CC2	REAL000000135138	1	41	0.0	-91.60	323.17	1.10	-90.50
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CCC2=CC(Br)=CC=C2C1	REAL000000135140	0	43	0.0	-60.72	349.91	7.22	-53.50
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1CCC2=CC(Br)=CC=C2C1	REAL000000135141	0	40	0.0	-32.88	330.97	6.77	-26.11
O=C([O-])C1(C(=O)NCC2CCOC3=CC=C(Br)C=C32)C[NH2+]CCO1	REAL000000135142	0	43	0.0	-50.64	354.05	4.78	-45.85
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1CCOC2=CC=C(Br)C=C21	REAL000000135143	0	41	0.0	-63.42	346.85	4.24	-59.18
[NH3+][C@@H](CC(=O)NCC1CCOC2=CC=C(Br)C=C21)C(=O)[O-]	REAL000000135144	0	38	0.0	-34.50	324.48	3.65	-30.85
CC1CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCS1(=O)=O	REAL000000135145	0	44	0.0	-57.40	339.19	0.68	-56.72
CC1CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCS1(=O)=O	REAL000000135146	0	42	0.0	-72.26	331.99	0.12	-72.14
O=C([O-])C1(C(=O)NCC2(C(F)(F)F)CCCCC2)C[NH2+]CCO1	REAL000000135148	0	44	0.0	-54.38	329.92	4.97	-49.41
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C(F)(F)F)CCCCC1	REAL000000135149	0	42	0.0	-61.17	322.75	4.42	-56.75
O=C([O-])C1(C(=O)NCC2=NOC(C3CCCC3)=C2)C[NH2+]CCO1	REAL000000135151	0	44	0.0	-56.60	347.35	4.50	-52.10
CN1C=NC2=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC=C2C1=O	REAL000000135153	0	40	0.0	-57.05	325.03	4.20	-52.85
CN1C=NC2=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C2C1=O	REAL000000135154	0	38	0.0	-71.28	318.11	3.72	-67.56
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(CN2C=C(Br)C=N2)CC1	REAL000000135159	0	43	0.0	-59.26	356.34	5.47	-53.79
[NH3+][C@@H](CC(=O)N1CCC(CN2C=C(Br)C=N2)CC1)C(=O)[O-]	REAL000000135160	0	40	0.0	-33.19	337.01	5.05	-28.15
O=C([O-])C1(C(=O)N[C@@H]2[C@H](OCC3=CC=CC=C3)[C@@H]3CCC[C@@H]32)C[NH2+]CCO1	REAL000000135161	0	53	0.0	-50.11	395.49	7.51	-42.59
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1[C@H](OCC2=CC=CC=C2)[C@@H]2CCC[C@@H]21	REAL000000135162	0	51	0.0	-59.56	391.55	7.50	-52.06
[NH3+][C@@H](CC(=O)N[C@@H]1[C@H](OCC2=CC=CC=C2)[C@@H]2CCC[C@@H]21)C(=O)[O-]	REAL000000135163	0	48	0.0	-31.61	364.22	6.89	-24.72
O=C([O-])C1(C(=O)NCC2(C3=CC=CS3)CCOCC2)C[NH2+]CCO1	REAL000000135165	0	46	0.0	-51.18	356.97	4.05	-47.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CS2)CCOCC1	REAL000000135166	0	44	0.0	-59.35	349.75	3.49	-55.86
[NH3+][C@@H](CC(=O)NCC1(C2=CC=CS2)CCOCC1)C(=O)[O-]	REAL000000135167	0	41	0.0	-32.21	326.99	2.90	-29.31
O=C([O-])C1(C(=O)NCC2=NOC(C3=CC=CC=C3F)=C2)C[NH2+]CCO1	REAL000000135169	0	41	0.0	-50.61	347.90	4.88	-45.74
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(C2=CC=CC=C2F)=C1	REAL000000135170	0	39	0.0	-62.11	340.73	4.33	-57.78
[NH3+][C@@H](CC(=O)NCC1=NOC(C2=CC=CC=C2F)=C1)C(=O)[O-]	REAL000000135171	0	36	0.0	-36.17	318.49	3.71	-32.46
O=C([O-])C1(C(=O)NCC2CC[NH2+]CCC2(F)F)CNCCO1	REAL000000135173	1	43	0.0	-78.11	320.35	0.84	-77.27
O=C([O-])C1(C(=O)NCC2=CC(Cl)=CS2)C[NH2+]CCO1	REAL000000135174	0	32	0.0	-50.63	292.00	3.30	-47.33
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(Cl)=CC=C1NC1=CC=CC=C1	REAL000000135176	0	42	0.0	-63.73	354.61	6.15	-57.58
[NH3+][C@@H](CC(=O)NC1=CC(Cl)=CC=C1NC1=CC=CC=C1)C(=O)[O-]	REAL000000135177	0	39	0.0	-33.80	332.19	5.52	-28.28
CN1C2=C(CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)C2=CC=C(Cl)C(F)=C21	REAL000000135179	0	46	0.0	-52.91	369.59	8.01	-44.90
CN1C2=C(CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C2=CC=C(Cl)C(F)=C21	REAL000000135180	0	44	0.0	-65.52	362.03	7.32	-58.20
CN1C2=C(CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C2=CC=C(Cl)C(F)=C21	REAL000000135181	0	41	0.0	-36.51	344.97	6.97	-29.54
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=C(Cl)C=CC=C1Cl	REAL000000135182	0	40	0.0	-56.75	334.04	7.27	-49.48
[NH3+][C@@H](CC(=O)N1CCCC1C1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL000000135183	0	37	0.0	-31.35	315.09	6.81	-24.54
O=C([O-])C1(C(=O)NCCOC2=CC=CC=C2OCC(F)(F)F)C[NH2+]CCO1	REAL000000135185	0	46	0.0	-50.38	385.47	4.60	-45.78
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCOC1=CC=CC=C1OCC(F)(F)F	REAL000000135186	0	44	0.0	-68.18	378.29	4.06	-64.12
[NH3+][C@@H](CC(=O)NCCOC1=CC=CC=C1OCC(F)(F)F)C(=O)[O-]	REAL000000135187	0	41	0.0	-38.04	355.90	3.46	-34.58
CN1CCN2N=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2C1=O	REAL000000135188	0	40	0.0	-56.73	319.90	1.85	-54.88
CNC(=O)C1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=NN1C	REAL000000135191	0	39	0.0	-54.16	315.95	0.29	-53.87
O=C([O-])C1(C(=O)NCC2(C3=CC=CC=C3F)CCCC2)C[NH2+]CCO1	REAL000000135193	0	48	0.0	-53.61	353.20	7.16	-46.45
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CC=C2F)CCCC1	REAL000000135194	0	46	0.0	-58.80	352.00	6.84	-51.96
[NH3+][C@@H](CC(=O)NCC1(C2=CC=CC=C2F)CCCC1)C(=O)[O-]	REAL000000135195	0	43	0.0	-32.96	328.97	6.32	-26.64
O=C([O-])C1(C(=O)NCC2=NOC(C3=CC=C(F)C=C3)=C2)C[NH2+]CCO1	REAL000000135197	0	41	0.0	-49.41	346.25	4.81	-44.61
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(C2=CC=C(F)C=C2)=C1	REAL000000135198	0	39	0.0	-61.07	339.08	4.26	-56.81
[NH3+][C@@H](CC(=O)NCC1=NOC(C2=CC=C(F)C=C2)=C1)C(=O)[O-]	REAL000000135199	0	36	0.0	-34.64	316.85	3.64	-30.99
COC1=CC(OC(C)C)=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135201	0	44	0.0	-61.32	349.96	3.35	-57.97
NC(=O)CNC(=O)C1=NNC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135203	0	38	0.0	-67.88	324.89	-5.09	-72.97
NC(=O)CNC(=O)C1=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=NN1	REAL000000135203	1	38	0.0	-66.68	323.76	-5.05	-71.73
COC1=CC=C2C(=C1Br)CCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135205	0	41	0.0	-63.42	333.02	5.45	-57.97
COC1=CC=C2C(=C1Br)CCCN2C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000135206	0	38	0.0	-33.85	312.93	4.88	-28.97
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=CC=C(F)C(Br)=C2)CC1	REAL000000135207	0	37	0.0	-62.74	327.87	5.05	-57.69
[NH3+][C@@H](CC(=O)NC1(C2=CC=C(F)C(Br)=C2)CC1)C(=O)[O-]	REAL000000135208	0	34	0.0	-34.07	306.61	4.75	-29.32
O=C([O-])C1(C(=O)N2CCC3=CC=C(Br)C=C3CC2)C[NH2+]CCO1	REAL000000135210	0	42	0.0	-48.82	327.57	6.87	-41.95
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC=C(Br)C=C2CC1	REAL000000135211	0	40	0.0	-61.49	326.88	6.49	-55.00
[NH3+][C@@H](CC(=O)N1CCC2=CC=C(Br)C=C2CC1)C(=O)[O-]	REAL000000135212	0	37	0.0	-32.23	307.78	6.07	-26.17
CCCC(=O)NC1=CC=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135214	0	43	0.0	-68.54	347.00	3.84	-64.70
CS(=O)(=NC(=O)C1(C(=O)[O-])CNCCO1)C1CC[NH2+]C1	REAL000000135216	0	39	0.0	-101.73	315.38	-1.13	-102.85
COC1=CC(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC(OC)=C1OCC1CC1	REAL000000135217	0	55	0.0	-68.01	444.66	5.61	-62.41
COC1=CC(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])=CC(OC)=C1OCC1CC1	REAL000000135218	0	52	0.0	-40.03	422.43	4.99	-35.04
O=C([O-])C1(C(=O)NCC2(C3=CC=CC(F)=C3)CCOCC2)C[NH2+]CCO1	REAL000000135219	0	49	0.0	-53.75	368.86	4.82	-48.93
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CC(F)=C2)CCOCC1	REAL000000135220	0	47	0.0	-59.97	361.48	4.29	-55.68
[NH3+][C@@H](CC(=O)NCC1(C2=CC=CC(F)=C2)CCOCC1)C(=O)[O-]	REAL000000135221	0	44	0.0	-35.03	339.06	3.70	-31.34
[NH3+][C@@H](CC(=O)NCC1(C2=CC=C(Br)C=C2)CCCCCC1)C(=O)[O-]	REAL000000135223	0	49	0.0	-31.55	368.74	7.00	-24.55
O=C([O-])C1(C(=O)NCC2=NOC(C3=CC=CC(Cl)=C3)=C2)C[NH2+]CCO1	REAL000000135224	0	41	0.0	-49.73	356.58	5.26	-44.47
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(C2=CC=CC(Cl)=C2)=C1	REAL000000135225	0	39	0.0	-60.69	349.41	4.71	-55.99
[NH3+][C@@H](CC(=O)NCC1=NOC(C2=CC=CC(Cl)=C2)=C1)C(=O)[O-]	REAL000000135226	0	36	0.0	-33.32	327.02	4.11	-29.20
O=C([O-])C1(C(=O)NC[C@H](O)C2=CC=C(F)C(Br)=C2)C[NH2+]CCO1	REAL000000135228	0	39	0.0	-52.29	340.87	2.05	-50.25
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC[C@H](O)C1=CC=C(F)C(Br)=C1	REAL000000135229	0	37	0.0	-63.18	333.67	1.49	-61.69
[NH3+][C@@H](CC(=O)NC[C@H](O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL000000135230	0	34	0.0	-36.22	311.45	0.88	-35.35
CN1N=C([C@@H]2CCCN2)N=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000135231	1	43	0.0	-52.83	338.90	2.99	-49.84
CCOC(=O)C1=CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000135232	0	42	0.0	-53.49	326.35	5.18	-48.31
CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C1=CC=C(Cl)C=N1	REAL000000135234	0	41	0.0	-59.81	332.17	5.54	-54.27
CCOC(=O)C1(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC1	REAL000000135236	0	47	0.0	-51.92	366.24	4.82	-47.10
CCOC(=O)C1(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC1	REAL000000135237	0	45	0.0	-63.75	358.93	4.28	-59.47
COC(=O)C1=CC=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1C	REAL000000135239	0	44	0.0	-55.13	355.73	4.86	-50.27
COC(=O)C1=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1C	REAL000000135240	0	42	0.0	-64.98	348.56	4.32	-60.66
O=C([O-])C1(C(=O)NCC23CC4CC(CC(C4)O2)C3)C[NH2+]CCO1	REAL000000135242	0	47	0.0	-48.51	338.30	3.84	-44.67
O=C([O-])C1(C(=O)NCC(O)C2=CSC3=CC=CC=C23)C[NH2+]CCO1	REAL000000135244	0	42	0.0	-53.75	350.91	2.64	-51.11
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(O)C1=CSC2=CC=CC=C21	REAL000000135245	0	40	0.0	-62.60	343.39	2.16	-60.44
[NH3+][C@@H](CC(=O)NCC(O)C1=CSC2=CC=CC=C21)C(=O)[O-]	REAL000000135246	0	37	0.0	-35.11	321.34	1.51	-33.61
CC1=CC=C(F)C2=C1CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000135249	0	42	0.0	-53.09	319.52	6.49	-46.60
COC(=O)C(CCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC(F)(F)F	REAL000000135251	0	49	0.0	-54.69	395.42	5.28	-49.41
COC(=O)C(CCCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC(F)(F)F	REAL000000135252	0	47	0.0	-62.38	388.23	4.73	-57.65
COC(=O)C(CCCCNC(=O)C[C@H]([NH3+])C(=O)[O-])CC(F)(F)F	REAL000000135253	0	44	0.0	-34.32	365.45	4.13	-30.19
COC(=O)C12CCC(CC1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000135255	0	45	0.0	-58.46	341.84	5.22	-53.23
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC(Br)=C1	REAL000000135257	0	39	0.0	-61.01	350.67	4.82	-56.19
COC(=O)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC(Br)=C1	REAL000000135258	0	36	0.0	-36.37	328.39	4.21	-32.16
O=C([O-])C1(C(=O)NCC2=C(C3=CC=CC=C3)C3=CC(F)=CC=C3O2)C[NH2+]CCO1	REAL000000135259	0	48	0.0	-52.97	398.98	7.88	-45.09
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=C(C2=CC=CC=C2)C2=CC(F)=CC=C2O1	REAL000000135260	0	46	0.0	-62.55	391.81	7.32	-55.23
[NH3+][C@@H](CC(=O)NCC1=C(C2=CC=CC=C2)C2=CC(F)=CC=C2O1)C(=O)[O-]	REAL000000135261	0	43	0.0	-34.15	369.42	6.73	-27.42
CC(F)(F)C1(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000135262	0	41	0.0	-49.63	321.52	4.05	-45.58
NC(=O)C12CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(C1)OC2	REAL000000135264	0	41	0.0	-53.01	328.46	-2.04	-55.05
CCOC(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000135267	0	48	0.0	-57.49	357.30	5.98	-51.51
CCOC(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135268	0	46	0.0	-57.11	350.30	5.44	-51.67
CCCC1=NC=CN1C1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000135270	0	51	0.0	-52.97	380.12	7.19	-45.78
CCCC1=NC=CN1C1CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000135271	0	49	0.0	-64.07	374.54	6.60	-57.47
CCCC1=NC=CN1C1CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000135272	0	46	0.0	-36.27	355.26	6.18	-30.09
CCCC1=[NH+]C=CN1C1CCCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL000000135273	1	55	0.0	-63.91	412.89	12.04	-51.87
O=C([O-])C1(C(=O)NCC2(CF)CC23CCOCC3)C[NH2+]CCO1	REAL000000135275	0	46	0.0	-55.14	348.02	3.62	-51.52
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(CF)CC12CCOCC2	REAL000000135276	0	44	0.0	-61.80	339.00	3.03	-58.77
O=C([O-])C1(C(=O)NCCC2=CC(Cl)=CC=C2Cl)C[NH2+]CCO1	REAL000000135278	0	38	0.0	-49.38	336.90	5.37	-44.02
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=CC(Cl)=CC=C1Cl	REAL000000135279	0	36	0.0	-60.36	329.69	4.82	-55.54
[NH3+][C@@H](CC(=O)NCCC1=CC(Cl)=CC=C1Cl)C(=O)[O-]	REAL000000135280	0	33	0.0	-32.77	307.46	4.21	-28.56
O=C([O-])C1(C(=O)N2CCCC(CCC(F)(F)F)C2)C[NH2+]CCO1	REAL000000135282	0	44	0.0	-49.29	336.64	6.10	-43.18
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC(CCC(F)(F)F)C1	REAL000000135283	0	42	0.0	-60.39	331.32	5.51	-54.88
CC1(C)CC(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CO1	REAL000000135286	0	45	0.0	-50.70	343.71	3.00	-47.70
O=C([O-])C1(C(=O)NCC23CCCC2C3(F)F)C[NH2+]CCO1	REAL000000135288	0	39	0.0	-47.79	309.51	4.29	-43.50
CC1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC(F)(F)CN1	REAL000000135290	0	40	0.0	-52.14	315.14	0.63	-51.50
O=C([O-])C1(C(=O)NCC2(C3CC[NH2+]CC3)CCOCC2)CNCCO1	REAL000000135291	1	54	0.0	-52.43	372.22	2.12	-50.31
NC(=O)CC1COC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000135294	0	43	0.0	-64.06	337.45	-1.62	-65.68
O=C([O-])C1(C(=O)NC2=CN(C3CCS(=O)(=O)C3)N=C2)C[NH2+]CCO1	REAL000000135297	0	42	0.0	-60.31	343.98	-0.16	-60.47
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(C2CCS(=O)(=O)C2)N=C1	REAL000000135298	0	40	0.0	-74.55	336.81	-0.63	-75.18
[NH3+][C@@H](CC(=O)NC1=CN(C2CCS(=O)(=O)C2)N=C1)C(=O)[O-]	REAL000000135299	0	37	0.0	-45.65	314.01	-1.23	-46.88
O=C([O-])C1(C(=O)N2CCOC(C3=NOC(C4CCCC4)=N3)C2)C[NH2+]CCO1	REAL000000135301	0	51	0.0	-49.30	387.18	3.04	-46.26
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOC(C2=NOC(C3CCCC3)=N2)C1	REAL000000135302	0	49	0.0	-65.45	382.11	2.44	-63.02
[NH3+][C@@H](CC(=O)N1CCOC(C2=NOC(C3CCCC3)=N2)C1)C(=O)[O-]	REAL000000135303	0	46	0.0	-34.67	362.46	2.01	-32.66
O=C([O-])C1(C(=O)NCCCNS(=O)(=O)C2CC2)C[NH2+]CCO1	REAL000000135305	0	43	0.0	-56.09	355.94	-0.64	-56.72
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCNS(=O)(=O)C1CC1	REAL000000135306	0	41	0.0	-69.65	348.76	-1.18	-70.83
CCN(CC1CCOCC1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000135308	0	45	0.0	-46.41	319.89	4.10	-42.31
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(CC2=CC=CC(Cl)=C2)CCOC1	REAL000000135310	0	44	0.0	-59.14	358.45	4.38	-54.77
[NH3+][C@@H](CC(=O)NC1(CC2=CC=CC(Cl)=C2)CCOC1)C(=O)[O-]	REAL000000135311	0	41	0.0	-32.20	336.06	3.78	-28.41
N#CC1=CN(C2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2)N=C1	REAL000000135313	0	40	0.0	-53.28	338.45	5.16	-48.12
N#CC1=CN(C2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)N=C1	REAL000000135314	0	38	0.0	-68.01	331.48	4.68	-63.32
COC(=O)C1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=CC=CC=C2C1	REAL000000135316	0	43	0.0	-63.56	345.25	5.67	-57.90
COC(=O)C1(NC(=O)C[C@H]([NH3+])C(=O)[O-])CC2=CC=CC=C2C1	REAL000000135317	0	40	0.0	-37.89	324.75	5.05	-32.85
O=C([O-])C1(C(=O)N2CCCC(C(=O)N3CC4CCC3C4)C2)C[NH2+]CCO1	REAL000000135319	0	53	0.0	-47.89	383.98	6.30	-41.59
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC(C(=O)N2CC3CCC2C3)C1	REAL000000135320	0	51	0.0	-67.88	379.62	5.73	-62.15
[NH3+][C@@H](CC(=O)N1CCCC(C(=O)N2CC3CCC2C3)C1)C(=O)[O-]	REAL000000135321	0	48	0.0	-34.46	359.57	5.30	-29.16
CC(C)OC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC(C(F)(F)F)=C1	REAL000000135323	0	45	0.0	-50.84	367.30	5.37	-45.46
CC(C)OC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC(C(F)(F)F)=C1	REAL000000135324	0	43	0.0	-63.80	359.82	4.88	-58.92
CC(C)OC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC(C(F)(F)F)=C1	REAL000000135325	0	40	0.0	-33.86	337.83	4.31	-29.56
CC(C)C1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1C(F)(F)F	REAL000000135327	0	44	0.0	-48.28	352.19	6.23	-42.05
CC(C)C1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1C(F)(F)F	REAL000000135328	0	42	0.0	-63.88	344.90	5.75	-58.13
CC(C)C1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1C(F)(F)F	REAL000000135329	0	39	0.0	-35.13	322.53	5.16	-29.97
CC1=CC=C2C(CC(C)(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CNC2=C1	REAL000000135331	0	49	0.0	-61.53	374.95	5.39	-56.14
CC1=CC=C2C(CC(C)(C)NC(=O)C[C@H]([NH3+])C(=O)[O-])=CNC2=C1	REAL000000135332	0	46	0.0	-33.92	352.69	4.80	-29.12
CC(C)C1=CC=C2OCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=C1	REAL000000135334	0	44	0.0	-63.51	338.21	5.70	-57.80
CN1N=CC=C1C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN1CC1=CC=CC=C1	REAL000000135336	0	55	0.0	-64.41	422.47	5.26	-59.15
CN1N=CC=C1C1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCN1CC1=CC=CC=C1	REAL000000135337	0	52	0.0	-34.12	390.72	4.48	-29.64
CC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C(Cl)C=C1C1CC1	REAL000000135338	0	42	0.0	-51.17	339.38	6.73	-44.44
CC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C(Cl)C=C1C1CC1	REAL000000135339	0	40	0.0	-61.18	332.73	6.28	-54.90
CC1=CC=C(C(C)C)C=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000135341	0	44	0.0	-50.02	337.70	6.32	-43.70
COC(=O)CN1C=CC2=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC=C21	REAL000000135343	0	45	0.0	-59.89	369.41	6.40	-53.49
COC(=O)CN1C=CC2=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C21	REAL000000135344	0	43	0.0	-68.23	362.12	5.93	-62.31
COC(=O)CN1C=CC2=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C21	REAL000000135345	0	40	0.0	-39.55	339.89	5.32	-34.23
O=C([O-])C1(C(=O)NCC2=CC=CC(N3C=CC=N3)=N2)C[NH2+]CCO1	REAL000000135347	0	41	0.0	-52.13	340.58	4.09	-48.04
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=CC(N2C=CC=N2)=N1	REAL000000135348	0	39	0.0	-63.34	333.40	3.54	-59.79
O=C([O-])C1(C(=O)NC2=CN=C(C3CCCC3)N=C2)C[NH2+]CCO1	REAL000000135350	0	43	0.0	-49.81	334.91	3.97	-45.83
O=C([O-])C1(C(=O)NCCC2=CC=C(CO)C=C2)C[NH2+]CCO1	REAL000000135353	0	42	0.0	-53.49	339.22	1.77	-51.72
[NH3+]C1CN(C(=O)C2(C(=O)[O-])CNCCO2)CC2=CC=CC=C21	REAL000000135355	1	41	0.0	-54.38	309.03	1.77	-52.61
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(F)=C1OC(F)(F)F	REAL000000135356	0	34	0.0	-61.02	307.21	3.36	-57.66
[NH3+][C@@H](CC(=O)NC1=CC=CC(F)=C1OC(F)(F)F)C(=O)[O-]	REAL000000135357	0	31	0.0	-36.08	284.27	2.73	-33.36
NC(=O)C1=CC(Cl)=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000135359	0	36	0.0	-52.03	310.15	0.81	-51.22
CC(C)C1=CC=C(O)C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000135361	0	42	0.0	-49.86	328.61	2.68	-47.18
O=C([O-])C1(C(=O)NCC2(C3=CC=CC=N3)CC3(CCC3)C2)C[NH2+]CCO1	REAL000000135363	0	51	0.0	-52.61	391.35	6.29	-46.32
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CC=N2)CC2(CCC2)C1	REAL000000135364	0	49	0.0	-59.17	383.66	5.75	-53.42
[NH3+][C@@H](CC(=O)NCC1(C2=CC=CC=N2)CC2(CCC2)C1)C(=O)[O-]	REAL000000135365	0	46	0.0	-31.56	361.48	5.15	-26.41
O=C([O-])C1(C(=O)NC2=CN(CC3=CC=C(F)C=C3F)C(=O)C=C2)C[NH2+]CCO1	REAL000000135367	0	45	0.0	-55.16	376.08	6.14	-49.03
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(CC2=CC=C(F)C=C2F)C(=O)C=C1	REAL000000135368	0	43	0.0	-68.27	369.87	5.72	-62.55
[NH3+][C@@H](CC(=O)NC1=CN(CC2=CC=C(F)C=C2F)C(=O)C=C1)C(=O)[O-]	REAL000000135369	0	40	0.0	-48.76	344.47	5.25	-43.51
O=C([O-])C1(C(=O)NCC2=CC=NC(N3CC[NH2+]CC3)=C2)CNCCO1	REAL000000135370	1	48	0.0	-79.27	371.07	0.59	-78.68
CC1=NC(C2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2)=CO1	REAL000000135373	0	41	0.0	-52.40	335.27	2.56	-49.84
CC1=NC(C2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)=CO1	REAL000000135374	0	39	0.0	-65.89	328.01	2.08	-63.81
[NH3+]CC12CCC(CNC(=O)C3(C(=O)[O-])CNCCO3)(CC1)CO2	REAL000000135376	1	48	0.0	-80.23	350.55	-0.35	-80.57
CCOC(=O)N1CCCC2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C21	REAL000000135377	0	50	0.0	-58.54	385.71	5.65	-52.89
CCOC(=O)N1CCCC2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C21	REAL000000135378	0	48	0.0	-63.12	379.00	5.18	-57.95
CCOC(=O)N1CCCC2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C21	REAL000000135379	0	45	0.0	-34.93	356.05	4.60	-30.33
CCCCS(=O)(=O)N1CCC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000135382	0	52	0.0	-56.23	406.62	2.28	-53.95
CCCCS(=O)(=O)N1CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000135383	0	50	0.0	-67.70	399.43	1.74	-65.96
CCCCS(=O)(=O)N1CCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000135384	0	47	0.0	-39.78	376.65	1.15	-38.64
N#CC1=CC=C([C@H]2C[C@H](NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)C=C1	REAL000000135387	0	43	0.0	-54.20	349.44	6.02	-48.18
N#CC1=CC=C([C@H]2C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)C=C1	REAL000000135388	0	41	0.0	-65.14	342.34	5.49	-59.65
CCOC(=O)C(F)(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C(C)C	REAL000000135390	0	46	0.0	-55.45	359.25	4.40	-51.04
CCOC(=O)C(F)(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C	REAL000000135391	0	44	0.0	-61.47	352.53	3.85	-57.63
CC(C)(C)C1(CO)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000135394	0	48	0.0	-53.95	328.48	3.00	-50.94
O=C([O-])C1(C(=O)N2CC[C@@]3(C2)C[C@H](O)CNC3=O)C[NH2+]CCO1	REAL000000135396	0	44	0.0	-68.01	329.53	-1.21	-69.22
O=C([O-])C1(C(=O)NCC2=NC(C3=CC=C(F)C=C3)=CS2)C[NH2+]CCO1	REAL000000135398	0	41	0.0	-57.20	354.39	4.51	-52.69
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NC(C2=CC=C(F)C=C2)=CS1	REAL000000135399	0	39	0.0	-65.43	347.22	3.97	-61.47
[NH3+][C@@H](CC(=O)NCC1=NC(C2=CC=C(F)C=C2)=CS1)C(=O)[O-]	REAL000000135400	0	36	0.0	-36.25	324.98	3.35	-32.90
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC(Cl)=CC=C1Cl)C1CC1	REAL000000135402	0	40	0.0	-59.33	348.86	6.34	-52.99
[NH3+][C@@H](CC(=O)NC(C1=CC(Cl)=CC=C1Cl)C1CC1)C(=O)[O-]	REAL000000135403	0	37	0.0	-31.96	329.06	6.58	-25.38
O=C([O-])C1(C(=O)N2CCN([C@@H]3COC[C@H]3O)CC2)C[NH2+]CCO1	REAL000000135405	0	46	0.0	-52.80	336.48	-1.91	-54.72
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN([C@@H]2COC[C@H]2O)CC1	REAL000000135406	0	44	0.0	-62.72	327.18	-2.83	-65.55
O=C([O-])C1(C(=O)N2CC(CO)OC(C(F)(F)F)C2)C[NH2+]CCO1	REAL000000135408	0	40	0.0	-44.43	311.86	-0.07	-44.50
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC(CO)OC(C(F)(F)F)C1	REAL000000135409	0	38	0.0	-65.07	310.98	-0.44	-65.51
[NH3+][C@@H](CC(=O)N1CC(CO)OC(C(F)(F)F)C1)C(=O)[O-]	REAL000000135410	0	35	0.0	-34.93	291.32	-0.85	-35.78
O=C([O-])C1(C(=O)NC2=CN=C3NC(=O)COC3=C2)C[NH2+]CCO1	REAL000000135414	0	37	0.0	-53.02	304.66	-0.16	-53.18
CC1=CC=C(F)C(C2CCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1F	REAL000000135416	0	43	0.0	-58.63	342.68	7.21	-51.42
CC1=CC=C(F)C(C2CCCN2C(=O)C[C@H]([NH3+])C(=O)[O-])=C1F	REAL000000135417	0	40	0.0	-31.17	323.19	6.78	-24.39
O=C([O-])C1(C(=O)N2CCC3(CNC4=CC=CC=C43)CC2)C[NH2+]CCO1	REAL000000135419	0	48	0.0	-52.24	349.75	5.21	-47.03
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(CNC3=CC=CC=C32)CC1	REAL000000135420	0	46	0.0	-62.47	344.14	4.61	-57.86
[NH3+][C@@H](CC(=O)N1CCC2(CNC3=CC=CC=C32)CC1)C(=O)[O-]	REAL000000135421	0	43	0.0	-33.17	324.84	4.19	-28.98
CC1(C)CC2=CC=CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=C2O1	REAL000000135422	0	46	0.0	-55.97	362.24	4.90	-51.07
CC1(C)CC2=CC=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C2O1	REAL000000135423	0	44	0.0	-61.53	354.94	4.36	-57.17
CC1=CC=CC=C1CCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000135425	0	44	0.0	-51.61	343.24	5.71	-45.90
O=C([O-])C1(C(=O)NC2CCS(=O)(=O)C3(CC(CO)C3)C2)C[NH2+]CCO1	REAL000000135427	0	49	0.0	-64.54	381.60	-1.32	-65.86
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCS(=O)(=O)C2(CC(CO)C2)C1	REAL000000135428	0	47	0.0	-71.60	374.43	-1.86	-73.47
[NH3+][C@@H](CC(=O)NC1CCS(=O)(=O)C2(CC(CO)C2)C1)C(=O)[O-]	REAL000000135429	0	44	0.0	-42.12	351.61	-2.62	-44.73
CC1NC(=O)OC12CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000135431	0	41	0.0	-51.30	308.87	0.39	-50.91
CC(C)(C)[C@@H]1C[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(=O)N1	REAL000000135433	0	45	0.0	-46.09	339.76	1.30	-44.79
NC1=NC(N2CCC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)=NN1	REAL000000135435	0	45	0.0	-56.49	351.04	3.06	-53.42
NC1=NNC(N2CCC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)=N1	REAL000000135435	1	45	0.0	-55.54	350.54	3.11	-52.43
NC1=NC(N2CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)=NN1	REAL000000135436	0	43	0.0	-66.81	343.87	2.52	-64.28
NC1=NNC(N2CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)=N1	REAL000000135436	1	43	0.0	-65.00	343.37	2.57	-62.43
O=C([O-])C1(C(=O)N2CCN(C(=O)CC3=CC=CC(F)=C3)CC2)C[NH2+]CCO1	REAL000000135438	0	49	0.0	-57.23	380.13	6.43	-50.80
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C(=O)CC2=CC=CC(F)=C2)CC1	REAL000000135439	0	47	0.0	-68.97	374.29	5.85	-63.12
[NH3+][C@@H](CC(=O)N1CCN(C(=O)CC2=CC=CC(F)=C2)CC1)C(=O)[O-]	REAL000000135440	0	44	0.0	-40.88	355.33	5.41	-35.47
CS(=O)(=O)C1=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCN2N=C1	REAL000000135442	0	42	0.0	-51.98	331.53	0.02	-51.96
CS(=O)(=O)C1=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN2N=C1	REAL000000135443	0	40	0.0	-74.43	329.19	-0.57	-75.00
CS(=O)(=O)C1=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCN2N=C1	REAL000000135444	0	37	0.0	-44.34	312.16	-0.93	-45.28
CC1=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CN=C1Br	REAL000000135446	0	37	0.0	-55.06	319.45	2.97	-52.10
CC1=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CN=C1Br	REAL000000135447	0	35	0.0	-64.80	312.28	2.42	-62.38
CC1=CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=CN=C1Br	REAL000000135448	0	32	0.0	-35.59	289.49	1.81	-33.77
CC1=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)N=C(C2=CC=CC=C2)O1	REAL000000135450	0	44	0.0	-59.82	361.23	2.85	-56.97
CC1=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])N=C(C2=CC=CC=C2)O1	REAL000000135451	0	42	0.0	-61.08	354.99	2.32	-58.76
CC1=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])N=C(C2=CC=CC=C2)O1	REAL000000135452	0	39	0.0	-34.84	332.75	1.71	-33.13
CC(C)CC1=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=NO1	REAL000000135455	0	43	0.0	-48.46	342.16	3.89	-44.57
COC(=O)C1=CC=CC([C@H]2C[C@H](NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=C1	REAL000000135457	0	48	0.0	-56.73	383.43	6.28	-50.46
COC(=O)C1=CC=CC([C@H]2C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=C1	REAL000000135458	0	46	0.0	-64.96	376.28	5.75	-59.22
COC(=O)C1=CC=CC([C@H]2C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C2)=C1	REAL000000135459	0	43	0.0	-37.76	354.01	5.14	-32.62
C[C@H]1C[C@H](C2=NNC(=O)N2C)CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000135461	0	48	0.0	-45.31	354.10	3.95	-41.36
C[C@H]1C[C@H](C2=NNC(=O)N2C)CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000135462	0	46	0.0	-72.20	353.81	3.58	-68.62
C[C@H]1C[C@H](C2=NNC(=O)N2C)CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000135463	0	43	0.0	-38.21	334.27	3.07	-35.14
O=C([O-])C1(C(=O)NCC2=CC=C(CC3=CC=CC=C3)C=C2)C[NH2+]CCO1	REAL000000135466	0	48	0.0	-52.41	387.68	8.10	-44.31
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(CC2=CC=CC=C2)C=C1	REAL000000135467	0	46	0.0	-61.05	380.51	7.55	-53.50
[NH3+][C@@H](CC(=O)NCC1=CC=C(CC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL000000135468	0	43	0.0	-32.77	358.12	6.96	-25.81
CC1=NC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C2C=CC=CC2=C1	REAL000000135471	0	40	0.0	-52.62	319.57	6.14	-46.47
O=C([O-])C1(C(=O)NCCNS(=O)(=O)C(F)F)C[NH2+]CCO1	REAL000000135473	0	36	0.0	-59.84	316.74	-2.78	-62.62
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCNS(=O)(=O)C(F)F	REAL000000135474	0	34	0.0	-70.05	309.55	-3.33	-73.38
CC1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=CC(Br)=C(O)C=C21	REAL000000135476	0	44	0.0	-63.20	348.31	4.70	-58.50
CC1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=CC(Br)=C(O)C=C21	REAL000000135477	0	41	0.0	-34.23	328.64	4.27	-29.97
O=C([O-])C1(C(=O)N2CCC(OC3=CC=CC=N3)CC2)C[NH2+]CCO1	REAL000000135478	0	45	0.0	-52.58	344.19	3.78	-48.80
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(OC2=CC=CC=N2)CC1	REAL000000135479	0	43	0.0	-62.88	338.43	3.25	-59.63
CCOC(=O)CC1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000135481	0	47	0.0	-54.72	352.05	5.89	-48.83
CCOC(=O)CC1CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000135482	0	45	0.0	-65.58	346.54	5.30	-60.28
CCOC(=O)C1CC12CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000135484	0	48	0.0	-52.34	361.32	6.50	-45.83
CCOC(=O)C1CC12CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL000000135485	0	46	0.0	-64.17	355.00	5.91	-58.26
O=C([O-])C1(C(=O)NCC2CCC3COCCC3C2)C[NH2+]CCO1	REAL000000135487	0	49	0.0	-50.69	352.68	3.78	-46.90
O=C([O-])C1(C(=O)NC[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)C[NH2+]CCO1	REAL000000135490	0	48	0.0	-51.03	351.65	5.62	-45.41
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F	REAL000000135491	0	46	0.0	-59.54	344.49	5.08	-54.47
[NH3+][C@@H](CC(=O)NC[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F)C(=O)[O-]	REAL000000135492	0	43	0.0	-32.14	322.25	4.47	-27.68
O=C([O-])C1(C(=O)NC2=CN=C3C=C(Br)C=CN23)C[NH2+]CCO1	REAL000000135494	0	35	0.0	-51.32	306.37	5.52	-45.80
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN=C2C=C(Br)C=CN12	REAL000000135495	0	33	0.0	-68.03	299.19	5.05	-62.99
[NH3+][C@@H](CC(=O)NC1=CN=C2C=C(Br)C=CN12)C(=O)[O-]	REAL000000135496	0	30	0.0	-37.48	276.81	4.46	-33.02
O=C([O-])C1(C(=O)NCC2CCCC3=NC=CN32)C[NH2+]CCO1	REAL000000135498	0	42	0.0	-58.32	321.16	4.36	-53.96
O=C([O-])C1CC12CCC(C(=O)NCC1CCCC3=[NH+]C=CN31)C2	REAL000000135499	1	46	0.0	-63.97	351.28	9.17	-54.79
O=C([O-])C1(C(=O)N2CCC(C3=CC(F)=CC(F)=C3)CC2)C[NH2+]CCO1	REAL000000135500	0	45	0.0	-49.90	348.32	7.22	-42.67
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C2=CC(F)=CC(F)=C2)CC1	REAL000000135501	0	43	0.0	-60.49	342.84	6.71	-53.79
[NH3+][C@@H](CC(=O)N1CCC(C2=CC(F)=CC(F)=C2)CC1)C(=O)[O-]	REAL000000135502	0	40	0.0	-32.79	323.26	6.28	-26.52
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C(C2=CC=CC=C2)C2=CC=CC=C2)CC1	REAL000000135504	0	56	0.0	-61.05	420.57	10.40	-50.65
[NH3+][C@@H](CC(=O)N1CCC(C(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C(=O)[O-]	REAL000000135505	0	53	0.0	-32.29	401.25	9.97	-22.32
CCOC(=O)C1=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=NN1C	REAL000000135506	0	48	0.0	-56.47	370.67	5.16	-51.32
CCOC(=O)C1=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=NN1C	REAL000000135507	0	46	0.0	-65.61	362.83	4.42	-61.19
CCOC(=O)C1=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=NN1C	REAL000000135508	0	43	0.0	-36.02	346.12	4.11	-31.91
COC(=O)C1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC(C)(C)O1	REAL000000135510	0	45	0.0	-50.02	341.71	4.29	-45.73
COC(=O)C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC(C)(C)O1	REAL000000135511	0	43	0.0	-62.91	336.16	3.66	-59.24
O=C([O-])C1(C(=O)NCC2=CC(Br)=CC(Cl)=C2F)C[NH2+]CCO1	REAL000000135513	0	35	0.0	-47.40	328.03	4.82	-42.58
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC(Br)=CC(Cl)=C1F	REAL000000135514	0	33	0.0	-62.62	320.78	4.27	-58.34
[NH3+][C@@H](CC(=O)NCC1=CC(Br)=CC(Cl)=C1F)C(=O)[O-]	REAL000000135515	0	30	0.0	-31.63	298.47	3.67	-27.96
CC1=NN=C(CCCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)N1C	REAL000000135516	0	43	0.0	-56.85	343.29	4.08	-52.77
CCCN(CC1=CC(F)=CC=C1F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135518	0	42	0.0	-57.59	338.44	6.64	-50.94
CCCN(CC1=CC(F)=CC=C1F)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000135519	0	39	0.0	-33.47	316.74	6.27	-27.20
CC1=CC(C(F)F)=NC(C2(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCCC2)=N1	REAL000000135521	0	47	0.0	-63.38	377.61	5.25	-58.12
CC1=CC(C(F)F)=NC(C2(NC(=O)C[C@H]([NH3+])C(=O)[O-])CCCC2)=N1	REAL000000135522	0	44	0.0	-29.00	347.29	4.88	-24.12
CC1(C2=NC(C3=NC=CC=N3)=NO2)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000135524	0	48	0.0	-70.69	383.50	2.90	-67.79
CC1(C2=NC(C3=NC=CC=N3)=NO2)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000135525	0	46	0.0	-73.03	377.11	2.16	-70.88
CC1(C2=NC(C3=NC=CC=N3)=NO2)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000135526	0	43	0.0	-42.73	357.62	1.73	-40.99
O=C([O-])C1(C(=O)N2CC3(CCC3)CC(F)(F)C2)C[NH2+]CCO1	REAL000000135528	0	42	0.0	-51.94	309.64	5.40	-46.55
COC(=O)C1(C(F)F)CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000135530	0	44	0.0	-44.70	335.74	4.80	-39.90
COC(=O)C1(C(F)F)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000135531	0	42	0.0	-64.58	330.26	4.23	-60.35
COC(=O)C1(C(F)F)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000135532	0	39	0.0	-38.32	310.66	3.85	-34.46
CC(F)(F)C1=CC=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL000000135534	0	40	0.0	-49.55	333.96	3.62	-45.94
CC(F)(F)C1=CC=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=N1	REAL000000135535	0	38	0.0	-60.85	326.83	3.05	-57.80
CP(C)(=O)C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000135537	0	44	0.0	-50.55	336.38	3.22	-47.33
COC1=CC=CC(CC2(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)=C1	REAL000000135539	0	44	0.0	-59.36	359.78	4.61	-54.75
C[NH+](C)[C@H]1CCCCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL000000135541	0	50	0.0	-74.46	354.26	9.98	-64.48
COC1=C2NC=C(CCNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=CC=C1	REAL000000135542	0	46	0.0	-53.49	367.82	3.82	-49.66
COC1=C2NC=C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=C1	REAL000000135543	0	44	0.0	-64.26	360.65	3.27	-61.00
COC1=C2NC=C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=C1	REAL000000135544	0	41	0.0	-36.30	338.27	2.68	-33.63
CC1(C)C[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)[C@H]1OCC1=CC=CC=C1	REAL000000135546	0	52	0.0	-52.90	397.73	6.94	-45.96
CC1(C)C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H]1OCC1=CC=CC=C1	REAL000000135547	0	50	0.0	-61.79	397.03	6.00	-55.78
CC1(C)C[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])[C@H]1OCC1=CC=CC=C1	REAL000000135548	0	47	0.0	-32.39	374.68	5.42	-26.97
COC(=O)C1CC2CC1CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000135550	0	45	0.0	-52.44	330.58	5.76	-46.68
CN(C)C(=O)OCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000135552	0	42	0.0	-55.15	338.50	1.73	-53.43
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C2=CC=C(Br)C=C2F)CC1	REAL000000135554	0	43	0.0	-58.61	356.11	7.22	-51.40
[NH3+][C@@H](CC(=O)N1CCC(C2=CC=C(Br)C=C2F)CC1)C(=O)[O-]	REAL000000135555	0	40	0.0	-32.07	336.96	6.78	-25.30
CC1=CC=C2C=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=NC2=C1	REAL000000135556	0	40	0.0	-50.35	321.57	4.55	-45.80
O=C([O-])C1(C(=O)NC2=CC=C(N3C(=O)CNC3=O)C=C2)C[NH2+]CCO1	REAL000000135558	0	41	0.0	-57.36	329.32	1.50	-55.85
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(N2C(=O)CNC2=O)C=C1	REAL000000135559	0	39	0.0	-70.63	322.32	1.02	-69.61
[NH3+][C@@H](CC(=O)NC1=CC=C(N2C(=O)CNC2=O)C=C1)C(=O)[O-]	REAL000000135560	0	36	0.0	-40.59	299.93	0.43	-40.17
COC(=O)[C@@H]1COCC[C@@H]1C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000135562	0	55	0.0	-51.34	393.43	6.28	-45.06
COC(=O)[C@@H]1COCC[C@@H]1C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000135563	0	53	0.0	-62.46	387.94	5.60	-56.85
COC(=O)[C@@H]1COCC[C@@H]1C1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000135564	0	50	0.0	-36.51	368.92	5.15	-31.36
CC1=CN2C=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=CC2=N1	REAL000000135566	0	38	0.0	-54.82	310.29	4.66	-50.16
CC1=CC(=O)OC2=CC(OCC3CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC3)=CC=C12	REAL000000135568	0	52	0.0	-42.33	408.87	8.03	-34.30
CC(C)OC1=CC(F)=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000135569	0	42	0.0	-50.60	334.66	4.44	-46.16
O=C([O-])C1(C(=O)NC2=CC=C3CNS(=O)(=O)C3=C2)C[NH2+]CCO1	REAL000000135571	0	38	0.0	-55.67	317.35	-1.07	-56.75
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C2CNS(=O)(=O)C2=C1	REAL000000135572	0	36	0.0	-70.39	310.33	-1.56	-71.95
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C2=CC=CN=C2)C[NH2+]CCO1	REAL000000135574	0	44	0.0	-55.41	354.63	5.34	-50.07
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=CC=C1C1=CC=CN=C1	REAL000000135575	0	42	0.0	-62.84	347.46	4.78	-58.06
O=C([O-])C1(C(=O)N2CC(=O)N3CCCCC3C2)C[NH2+]CCO1	REAL000000135578	0	43	0.0	-58.81	315.62	3.56	-55.25
CC1(C)NC(=O)OC12CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000135580	0	47	0.0	-46.60	338.69	1.68	-44.92
CC1(C)NC(=O)OC12CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL000000135581	0	45	0.0	-61.97	332.95	1.16	-60.81
CC1CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCS1	REAL000000135583	0	42	0.0	-51.34	327.55	4.55	-46.78
O=C([O-])C1(C(=O)NC2=NC=C3C=CC=CC3=C2)C[NH2+]CCO1	REAL000000135585	0	37	0.0	-52.17	301.44	5.44	-46.73
CC1=CSC(CCN(C)C(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL000000135587	0	40	0.0	-50.50	323.44	4.22	-46.28
CN1N=CC2=C1CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000135589	0	42	0.0	-54.56	327.06	3.14	-51.42
CCN1N=CC=C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(OC)C=C1	REAL000000135592	0	50	0.0	-62.06	371.44	5.08	-56.98
CCN1N=CC=C1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(OC)C=C1	REAL000000135593	0	47	0.0	-36.77	354.17	4.52	-32.24
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CN1CCOCC1)C12CC3CC(CC(C3)C1)C2	REAL000000135595	0	63	0.0	-60.45	432.04	4.42	-56.03
[NH3+][C@@H](CC(=O)NC(CN1CCOCC1)C12CC3CC(CC(C3)C1)C2)C(=O)[O-]	REAL000000135596	0	60	0.0	-32.13	416.48	4.08	-28.05
CN1C=C([C@@H]2C[C@H]2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2CC2)C=N1	REAL000000135598	0	47	0.0	-58.68	370.31	6.54	-52.13
CN1C=C([C@@H]2C[C@H]2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2CC2)C=N1	REAL000000135599	0	44	0.0	-37.58	351.03	6.07	-31.51
O=C([O-])C1(C(=O)NCC2=CC(=O)N3N=CC=C3N2)C[NH2+]CCO1	REAL000000135601	0	38	0.0	-69.73	316.66	1.33	-68.40
O=C([O-])C1(C(=O)NC2=NN=CN2C2=CC=CC=C2)C[NH2+]CCO1	REAL000000135603	0	38	0.0	-55.86	314.50	8.47	-47.40
CN1C=C(Br)C=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1=O	REAL000000135606	0	35	0.0	-64.78	306.90	3.67	-61.11
CN1C=C(Br)C=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=O	REAL000000135607	0	33	0.0	-69.41	299.83	3.22	-66.19
CN1C=C(Br)C=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=O	REAL000000135608	0	30	0.0	-39.72	277.59	2.56	-37.16
N[C@@H](CCC(=O)[O-])C(=O)N=S1(=O)CCC2(CCC[NH2+]2)C1	REAL000000135646	0	41	0.0	-93.84	329.57	-0.02	-93.87
CC(C)OC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC(C(F)(F)F)=C1	REAL000000135647	0	45	0.0	-50.84	367.30	5.37	-45.46
CC(C)OC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC(C(F)(F)F)=C1	REAL000000135648	0	43	0.0	-63.80	359.82	4.88	-58.92
CC(C)OC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC(C(F)(F)F)=C1	REAL000000135649	0	40	0.0	-33.86	337.83	4.31	-29.56
CC1=CN(C(F)F)N=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000135651	0	35	0.0	-53.11	297.02	3.26	-49.85
COC1=CC(Br)=C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1O	REAL000000135653	0	41	0.0	-64.73	355.56	1.50	-63.23
COC1=CC(Br)=C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1O	REAL000000135654	0	38	0.0	-36.36	333.34	0.88	-35.48
O=C([O-])C1(C(=O)NC2=CN(C3=CC=NC(F)=C3)N=C2)C[NH2+]CCO1	REAL000000135655	0	38	0.0	-54.81	318.64	2.83	-51.98
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(C2=CC=NC(F)=C2)N=C1	REAL000000135656	0	36	0.0	-70.42	311.47	2.36	-68.06
O=C([O-])C1(C(=O)N2CCCCNS(=O)(=O)CC2)C[NH2+]CCO1	REAL000000135659	0	43	0.0	-54.59	319.00	-0.32	-54.91
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCCNS(=O)(=O)CC1	REAL000000135660	0	41	0.0	-70.84	292.46	-0.16	-71.00
O=C([O-])C1(C(=O)NCC2CCCCC(O)C2)C[NH2+]CCO1	REAL000000135662	0	45	0.0	-50.62	329.01	1.24	-49.37
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC12CCC(C(F)(F)F)(CC1)C2	REAL000000135665	0	40	0.0	-61.01	322.54	3.88	-57.12
CCOC1=CC=C(C2(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2)C=C1	REAL000000135667	0	47	0.0	-62.93	366.26	5.28	-57.65
CCOC1=CC=C(C2(NC(=O)C[C@H]([NH3+])C(=O)[O-])CCC2)C=C1	REAL000000135668	0	44	0.0	-33.52	343.91	4.74	-28.78
CCOC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC(OCC)=C1	REAL000000135670	0	46	0.0	-51.59	361.61	3.98	-47.61
CCOC1=CC(OCC)=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000135671	0	44	0.0	-64.27	354.59	3.51	-60.77
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@@H]1C1=CC=C(C(F)(F)F)C=C1	REAL000000135673	0	44	0.0	-63.21	366.00	4.04	-59.17
[NH3+][C@@H](CC(=O)N1C[C@@H](O)C[C@@H]1C1=CC=C(C(F)(F)F)C=C1)C(=O)[O-]	REAL000000135674	0	41	0.0	-34.95	347.07	3.58	-31.36
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@@H]1C1=NC(C2CC2)=NO1	REAL000000135676	0	43	0.0	-63.88	352.25	-0.24	-64.13
[NH3+][C@@H](CC(=O)N1C[C@@H](O)C[C@@H]1C1=NC(C2CC2)=NO1)C(=O)[O-]	REAL000000135677	0	40	0.0	-35.95	332.85	-0.71	-36.66
O=C([O-])C1(C(=O)N2C[C@@H](O)[C@@H](O)CC3(CCOCC3)C2)C[NH2+]CCO1	REAL000000135679	0	51	0.0	-48.49	333.09	-1.25	-49.75
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)[C@@H](O)CC2(CCOCC2)C1	REAL000000135680	0	49	0.0	-63.72	339.96	-1.48	-65.20
[NH3+][C@@H](CC(=O)N1C[C@@H](O)[C@@H](O)CC2(CCOCC2)C1)C(=O)[O-]	REAL000000135681	0	46	0.0	-35.68	324.52	-2.70	-38.38
NS(=O)(=O)NCCC1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000135685	0	48	0.0	-56.10	369.13	-1.56	-57.66
NS(=O)(=O)NCCC1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000135686	0	46	0.0	-66.41	363.58	-2.09	-68.50
NS(=O)(=O)NCCC1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL000000135687	0	43	0.0	-40.04	344.06	-2.50	-42.54
CC(C)(C)C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=NN21	REAL000000135689	0	46	0.0	-65.17	339.08	6.23	-58.94
CC1=CSC(SC2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)N=C2)=N1	REAL000000135691	0	41	0.0	-53.58	363.50	4.94	-48.64
CC1=CSC(SC2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])N=C2)=N1	REAL000000135692	0	39	0.0	-67.75	356.42	4.46	-63.28
CC1=CSC(SC2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])N=C2)=N1	REAL000000135693	0	36	0.0	-38.31	334.19	3.86	-34.46
COC1(C(F)(F)CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCCC1	REAL000000135695	0	45	0.0	-49.81	341.35	2.93	-46.88
COC1(C(F)(F)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCCC1	REAL000000135696	0	43	0.0	-59.97	334.52	2.39	-57.58
O=C([O-])C1(C(=O)NCC(CCO)C2=CC=C(C(F)(F)F)C=C2)C[NH2+]CCO1	REAL000000135698	0	48	0.0	-52.23	392.26	3.40	-48.83
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(CCO)C1=CC=C(C(F)(F)F)C=C1	REAL000000135699	0	46	0.0	-65.75	384.62	2.82	-62.93
[NH3+][C@@H](CC(=O)NCC(CCO)C1=CC=C(C(F)(F)F)C=C1)C(=O)[O-]	REAL000000135700	0	43	0.0	-36.70	362.22	2.23	-34.47
O=C([O-])C1(C(=O)NCCC(O)C2=CC=C(Br)C=C2)C[NH2+]CCO1	REAL000000135702	0	42	0.0	-52.83	356.29	2.74	-50.08
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC(O)C1=CC=C(Br)C=C1	REAL000000135703	0	40	0.0	-63.02	349.12	2.19	-60.83
[NH3+][C@@H](CC(=O)NCCC(O)C1=CC=C(Br)C=C1)C(=O)[O-]	REAL000000135704	0	37	0.0	-34.99	326.74	1.60	-33.39
O=C([O-])C1(C(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C[NH2+]CCO1	REAL000000135706	0	40	0.0	-53.81	331.55	1.76	-52.04
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C2C=CC(=O)NC2=N1	REAL000000135707	0	38	0.0	-66.35	324.38	1.21	-65.14
CC1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC2=CC=C(O)C=C21	REAL000000135709	0	46	0.0	-47.12	330.59	4.55	-42.57
CC1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=CC=C(O)C=C21	REAL000000135710	0	44	0.0	-62.44	327.52	4.01	-58.43
O=C([O-])C1(C(=O)NC2CCC3(C2)CCCCC3)C[NH2+]CCO1	REAL000000135712	0	48	0.0	-49.88	344.85	5.56	-44.32
COC1=CC=C2CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCCC2=C1	REAL000000135714	0	49	0.0	-53.49	369.59	5.29	-48.20
COC1=CC=C2CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCCC2=C1	REAL000000135715	0	47	0.0	-62.20	362.40	4.75	-57.45
COC1=CC=C2CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])CCCC2=C1	REAL000000135716	0	44	0.0	-34.00	339.98	4.16	-29.84
O=C([O-])C1(C(=O)NC2=CC=CC(OCCO)=C2)C[NH2+]CCO1	REAL000000135719	0	40	0.0	-52.44	321.61	0.64	-51.79
CC(C)C1=CC=C(Cl)C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000135721	0	41	0.0	-50.78	333.19	6.03	-44.75
O=C([O-])C1(C(=O)NC2CCN(C(=O)C3=CC=NC=C3)CC2)C[NH2+]CCO1	REAL000000135723	0	48	0.0	-56.61	373.64	3.19	-53.42
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCN(C(=O)C2=CC=NC=C2)CC1	REAL000000135724	0	46	0.0	-67.00	366.40	2.65	-64.36
[NH3+][C@@H](CC(=O)NC1CCN(C(=O)C2=CC=NC=C2)CC1)C(=O)[O-]	REAL000000135725	0	43	0.0	-39.32	344.21	2.04	-37.29
O=C([O-])C1(C(=O)NCC2=CC=C(Br)C=C2O)C[NH2+]CCO1	REAL000000135729	0	36	0.0	-54.46	316.13	1.48	-52.98
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(Br)C=C1O	REAL000000135730	0	34	0.0	-62.33	308.96	0.93	-61.40
[NH3+][C@@H](CC(=O)NCC1=CC=C(Br)C=C1O)C(=O)[O-]	REAL000000135731	0	31	0.0	-34.69	286.72	0.31	-34.38
CCC1=NC(C2=CC=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=C2)=NO1	REAL000000135733	0	43	0.0	-57.56	352.67	3.60	-53.96
CCC1=NC(C2=CC=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C2)=NO1	REAL000000135734	0	41	0.0	-68.51	345.41	3.13	-65.38
CCC1=NC(C2=CC=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=C2)=NO1	REAL000000135735	0	38	0.0	-38.78	323.17	2.51	-36.26
CC(C)(C)C1=CC=C(C(C)(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL000000135737	0	51	0.0	-58.46	380.22	6.78	-51.68
CC(C)(C)C1=CC=C(C(C)(C)NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL000000135738	0	48	0.0	-31.07	357.83	6.18	-24.89
O=C([O-])C1(C(=O)NC2=CC=CC(C=CC(F)(F)F)=C2)C[NH2+]CCO1	REAL000000135740	0	39	0.0	-52.00	329.46	5.81	-46.19
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(C=CC(F)(F)F)=C1	REAL000000135741	0	37	0.0	-62.78	322.14	5.35	-57.43
[NH3+][C@@H](CC(=O)NC1=CC=CC(C=CC(F)(F)F)=C1)C(=O)[O-]	REAL000000135742	0	34	0.0	-34.05	299.89	4.73	-29.32
O=C([O-])C1(C(=O)N2CCN(C3=CC=C(F)C=C3F)C(=O)C2)C[NH2+]CCO1	REAL000000135746	0	43	0.0	-62.86	348.34	5.49	-57.37
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C2=CC=C(F)C=C2F)C(=O)C1	REAL000000135747	0	41	0.0	-63.53	343.62	4.87	-58.66
[NH3+][C@@H](CC(=O)N1CCN(C2=CC=C(F)C=C2F)C(=O)C1)C(=O)[O-]	REAL000000135748	0	38	0.0	-37.55	323.41	4.43	-33.11
COC(=O)C(C)(C)C1CCCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135750	0	45	0.0	-60.10	336.73	5.32	-54.78
COC(=O)[C@]12CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H]1CCCC2	REAL000000135753	0	46	0.0	-65.78	347.62	5.43	-60.35
CC1(C)CCC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC2=CC=CC=C21	REAL000000135755	0	51	0.0	-51.35	365.90	6.64	-44.71
CC1(C)CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=CC=CC=C21	REAL000000135756	0	49	0.0	-61.41	358.78	6.08	-55.33
CC1(C)CCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])CC2=CC=CC=C21	REAL000000135757	0	46	0.0	-32.94	336.39	5.49	-27.45
CC(C)C1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1C(F)(F)F	REAL000000135760	0	44	0.0	-49.48	352.20	6.23	-43.25
CC(C)C1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1C(F)(F)F	REAL000000135761	0	42	0.0	-63.86	344.92	5.75	-58.11
CC(C)C1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1C(F)(F)F	REAL000000135762	0	39	0.0	-33.72	322.25	5.18	-28.54
O=C([O-])C1(C(=O)NC2=CC=C(C=CC(F)(F)F)C=C2)C[NH2+]CCO1	REAL000000135764	0	39	0.0	-51.34	329.48	5.80	-45.54
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C=CC(F)(F)F)C=C1	REAL000000135765	0	37	0.0	-63.72	322.36	5.34	-58.38
[NH3+][C@@H](CC(=O)NC1=CC=C(C=CC(F)(F)F)C=C1)C(=O)[O-]	REAL000000135766	0	34	0.0	-33.93	299.57	4.74	-29.19
C[NH+](C)C1CN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C(C)(C)C1	REAL000000135770	0	50	0.0	-94.42	368.78	9.87	-84.54
CC1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1C(=O)NC1CC1	REAL000000135771	0	46	0.0	-51.30	362.80	4.20	-47.11
CC1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1C(=O)NC1CC1	REAL000000135772	0	44	0.0	-66.91	355.52	3.72	-63.19
CC1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1C(=O)NC1CC1	REAL000000135773	0	41	0.0	-38.18	333.57	3.09	-35.08
CC(COC1=CC=CC=C1)(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(N)=O	REAL000000135775	0	44	0.0	-73.18	356.70	0.41	-72.77
CC(COC1=CC=CC=C1)(NC(=O)C[C@H]([NH3+])C(=O)[O-])C(N)=O	REAL000000135776	0	41	0.0	-42.12	333.92	-0.19	-42.32
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C23CC4CC(CC(C4)C2)C3)CC1	REAL000000135778	0	51	0.0	-58.57	353.77	6.26	-52.31
[NH3+][C@@H](CC(=O)NC1(C23CC4CC(CC(C4)C2)C3)CC1)C(=O)[O-]	REAL000000135779	0	48	0.0	-30.14	331.38	5.67	-24.47
NC(=O)C1CC2(CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)C1	REAL000000135781	0	43	0.0	-53.28	337.75	0.64	-52.64
CC(C)[C@@H]1CC[C@@H](C)C[C@]1(O)CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000135783	0	54	0.0	-50.39	377.65	3.50	-46.88
CC(C)[C@@H]1CC[C@@H](C)C[C@]1(O)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135784	0	52	0.0	-60.04	370.48	2.96	-57.08
CC(C)[C@@H]1CC[C@@H](C)C[C@]1(O)CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000135785	0	49	0.0	-32.20	348.21	2.34	-29.86
O=C([O-])C1(C(=O)NN=C2CCC3=CC=CC=C32)C[NH2+]CCO1	REAL000000135787	0	39	0.0	-54.78	310.75	5.00	-49.78
CCOCC1=NC(C(C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=NO1	REAL000000135789	0	43	0.0	-54.23	352.18	-0.13	-54.36
CCOCC1=NC(C(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=NO1	REAL000000135790	0	41	0.0	-62.93	344.98	-0.66	-63.59
O=C([O-])C1(C(=O)N2CCC(F)(C(F)(F)F)C2)C[NH2+]CCO1	REAL000000135792	0	35	0.0	-53.89	287.04	3.94	-49.95
CC1(C)NC(=O)OC12CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000135794	0	44	0.0	-70.19	325.97	0.95	-69.25
CCOC(=O)[C@]12CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H]1CCCC2	REAL000000135796	0	49	0.0	-65.50	366.16	6.14	-59.36
CCOC(=O)[C@]12CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])[C@H]1CCCC2	REAL000000135797	0	46	0.0	-36.04	346.79	5.68	-30.36
COC(=O)C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2(C1)CCOCC2	REAL000000135799	0	47	0.0	-64.10	346.71	4.04	-60.06
COC(=O)C1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2(C1)CCOCC2	REAL000000135800	0	44	0.0	-36.10	327.47	3.49	-32.61
CCOC(=O)[C@]12CCCC[C@@H]1N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2	REAL000000135802	0	52	0.0	-55.73	372.73	7.11	-48.62
CCOC(=O)[C@]12CCCC[C@@H]1N(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2	REAL000000135803	0	49	0.0	-29.44	352.27	6.60	-22.84
O=C([O-])C1(C(=O)NC2C[C@@H]3CSC[C@H]3C2)C[NH2+]CCO1	REAL000000135805	0	40	0.0	-50.68	313.94	4.25	-46.43
CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CCC(F)(F)CC1	REAL000000135807	0	45	0.0	-60.30	339.23	5.19	-55.11
C=C(C)C1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1C(F)(F)F	REAL000000135809	0	42	0.0	-49.77	346.45	6.13	-43.63
C=C(C)C1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1C(F)(F)F	REAL000000135810	0	40	0.0	-64.00	339.89	5.69	-58.31
C=C(C)C1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1C(F)(F)F	REAL000000135811	0	37	0.0	-34.09	317.46	5.10	-28.99
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=C(F)C=CC(Cl)=C1F	REAL000000135813	0	40	0.0	-56.79	338.55	7.07	-49.71
[NH3+][C@@H](CC(=O)N1CCCC1C1=C(F)C=CC(Cl)=C1F)C(=O)[O-]	REAL000000135814	0	37	0.0	-30.84	319.63	6.63	-24.21
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC12CCS(=O)(=O)C2	REAL000000135816	0	40	0.0	-59.96	303.40	1.98	-57.98
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(N2CCN(CC(F)(F)F)CC2)C=C1	REAL000000135818	0	50	0.0	-63.98	389.54	2.45	-61.53
[NH3+][C@@H](CC(=O)NC1=CC=C(N2CCN(CC(F)(F)F)CC2)C=C1)C(=O)[O-]	REAL000000135819	0	47	0.0	-34.90	367.28	1.83	-33.07
CC1(C)CC(NC(=O)C2(C(=O)[O-])CNCCO2)C[N@@H+]1CC1=CC=CC=C1	REAL000000135821	1	53	0.0	-61.53	394.09	5.46	-56.07
CC1(C)CC(NC(=O)C2(C(=O)[O-])CNCCO2)C[N@H+]1CC1=CC=CC=C1	REAL000000135821	1	53	0.0	-56.62	398.67	5.70	-50.92
CC1(C)CC(NC(=O)C2CCC3(CC3C(=O)[O-])C2)C[N@@H+]1CC1=CC=CC=C1	REAL000000135824	0	57	0.0	-72.30	423.79	11.17	-61.13
CC1(C)CC(NC(=O)C2CCC3(CC3C(=O)[O-])C2)C[N@H+]1CC1=CC=CC=C1	REAL000000135824	1	57	0.0	-80.47	427.57	11.27	-69.21
O=C([O-])C1(C(=O)N2CC=CCC3(CCOCC3)C2)C[NH2+]CCO1	REAL000000135825	0	47	0.0	-48.84	321.67	4.63	-44.20
O=C([O-])C1(C(=O)NCCC2=CC=C(N3CC[NH2+]CC3)C=C2)CNCCO1	REAL000000135827	1	52	0.0	-79.73	394.81	1.97	-77.76
O=C([O-])C1(C(=O)NC2CCCC3=CC(O)=CC=C32)C[NH2+]CCO1	REAL000000135830	0	43	0.0	-54.81	329.18	2.52	-52.29
CSCC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=CC=C1Cl	REAL000000135832	0	42	0.0	-47.03	361.63	6.69	-40.35
CSCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1Cl	REAL000000135833	0	40	0.0	-60.11	346.20	5.54	-54.58
CSCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1Cl	REAL000000135834	0	37	0.0	-31.54	332.43	5.56	-25.97
COC(=O)C[C@@H]1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H]2COC[C@@H]2O1	REAL000000135837	0	45	0.0	-65.91	350.25	2.16	-63.75
COC(=O)C[C@@H]1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])[C@H]2COC[C@@H]2O1	REAL000000135838	0	42	0.0	-37.64	330.50	1.63	-36.01
COC(=O)C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2(CCC2)CO1	REAL000000135840	0	44	0.0	-66.66	339.06	3.70	-62.96
COC(=O)C1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2(CCC2)CO1	REAL000000135841	0	41	0.0	-35.32	318.83	3.35	-31.97
COC1=CC(OC)=C(C2CCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(OC)=C1	REAL000000135843	0	52	0.0	-57.57	397.34	4.97	-52.59
COC1=CC(OC)=C(C2CCCN2C(=O)C[C@H]([NH3+])C(=O)[O-])C(OC)=C1	REAL000000135844	0	49	0.0	-33.14	377.12	4.51	-28.63
O=C([O-])C1(C(=O)N2CCC3=CC=C(O)C=C3CC2)C[NH2+]CCO1	REAL000000135848	0	43	0.0	-50.89	317.31	3.40	-47.49
O=C([O-])C1(C(=O)NCC2(C3=CC=CC=N3)CCC2)C[NH2+]CCO1	REAL000000135850	0	44	0.0	-52.90	341.00	4.62	-48.28
O=C([O-])C1(C(=O)N2CCC3=C(C=NNC3=O)C2)C[NH2+]CCO1	REAL000000135852	0	38	0.0	-53.56	294.74	1.43	-52.13
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)[C@H]1CC[C@H](C2=CC=CC=C2)CC1	REAL000000135854	0	51	0.0	-50.11	368.14	8.38	-41.73
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H]1CC[C@H](C2=CC=CC=C2)CC1	REAL000000135855	0	49	0.0	-58.78	367.35	7.92	-50.86
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])[C@H]1CC[C@H](C2=CC=CC=C2)CC1	REAL000000135856	0	46	0.0	-31.41	348.57	7.51	-23.90
CC1(C)CC1(CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135858	0	46	0.0	-59.64	363.16	6.53	-53.11
O=C([O-])C1(C(=O)NCC2=CC=CN=C2OC(F)F)C[NH2+]CCO1	REAL000000135860	0	38	0.0	-58.45	322.02	1.13	-57.33
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=CN=C1OC(F)F	REAL000000135861	0	36	0.0	-66.02	314.84	0.58	-65.44
CC1=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=CC=C1S(C)(=O)=O	REAL000000135865	0	41	0.0	-59.64	327.56	1.85	-57.79
CC1=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=CC=C1S(C)(=O)=O	REAL000000135866	0	39	0.0	-70.14	319.52	1.34	-68.81
CC1=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=CC=C1S(C)(=O)=O	REAL000000135867	0	36	0.0	-40.85	297.13	0.76	-40.09
COC(=O)[C@@]1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@@H]1C(F)(F)F	REAL000000135869	0	41	0.0	-55.64	340.78	4.44	-51.20
COC(=O)[C@@]1(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C[C@@H]1C(F)(F)F	REAL000000135870	0	39	0.0	-62.19	329.79	3.80	-58.38
COC(=O)[C@@]1(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C[C@@H]1C(F)(F)F	REAL000000135871	0	36	0.0	-34.57	311.14	3.26	-31.31
COC(=O)C1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCCO1	REAL000000135873	0	42	0.0	-54.64	331.75	2.25	-52.38
CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CCC(C(F)(F)F)CC1	REAL000000135875	0	48	0.0	-60.92	361.23	5.59	-55.33
CCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1CCC(C(F)(F)F)CC1	REAL000000135876	0	45	0.0	-33.41	338.99	4.97	-28.44
CC(C)(C)C1=CC=CC=C1C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(Cl)C=C1	REAL000000135878	0	52	0.0	-31.72	395.54	8.24	-23.47
CCOC(=O)C1=NOC2=C1CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000135880	0	44	0.0	-56.99	349.01	4.97	-52.02
CCOC(=O)C1=NOC2=C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL000000135881	0	42	0.0	-62.23	344.22	4.36	-57.88
CCOC(=O)C1=NOC2=C1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2	REAL000000135882	0	39	0.0	-36.78	324.60	3.90	-32.87
COC(=O)C1=C(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)OC=N1	REAL000000135884	0	47	0.0	-58.12	366.45	2.58	-55.54
COC(=O)C1=C(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)OC=N1	REAL000000135885	0	45	0.0	-64.25	361.14	2.00	-62.25
COC(=O)C1=C(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)OC=N1	REAL000000135886	0	42	0.0	-36.25	341.12	1.56	-34.70
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=CC=CC=C2Br)CC1	REAL000000135888	0	37	0.0	-61.09	321.28	4.77	-56.32
[NH3+][C@@H](CC(=O)NC1(C2=CC=CC=C2Br)CC1)C(=O)[O-]	REAL000000135889	0	34	0.0	-30.53	299.01	4.15	-26.39
CC1=CC=C2C(=C1)N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN2C1CC1	REAL000000135891	0	46	0.0	-61.40	346.86	5.75	-55.65
CC1=CC=C2C(=C1)N(C(=O)C[C@H]([NH3+])C(=O)[O-])CCN2C1CC1	REAL000000135892	0	43	0.0	-32.30	330.57	5.41	-26.89
O=C([O-])C1(C(=O)NC2=CC=C(N3CCOCC3)C=C2Cl)C[NH2+]CCO1	REAL000000135894	0	45	0.0	-52.75	357.73	2.98	-49.77
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(N2CCOCC2)C=C1Cl	REAL000000135895	0	43	0.0	-62.94	350.63	2.51	-60.43
[NH3+][C@@H](CC(=O)NC1=CC=C(N2CCOCC2)C=C1Cl)C(=O)[O-]	REAL000000135896	0	40	0.0	-34.05	327.50	1.86	-32.19
CC1=CC=C2C=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=CC2=N1	REAL000000135899	0	40	0.0	-52.51	321.81	4.48	-48.03
COC(=O)C12CCC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(C1)OC2	REAL000000135901	0	46	0.0	-54.10	360.53	2.64	-51.46
COC(=O)C12CCC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)OC2	REAL000000135902	0	44	0.0	-62.78	353.36	2.09	-60.69
COC(=O)C12CCC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)OC2	REAL000000135903	0	41	0.0	-36.32	329.23	1.58	-34.73
CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=NC=C(C2=CC=C(F)C=C2)O1	REAL000000135905	0	44	0.0	-51.54	366.59	3.13	-48.41
CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=NC=C(C2=CC=C(F)C=C2)O1	REAL000000135906	0	42	0.0	-63.26	359.42	2.59	-60.68
CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=NC=C(C2=CC=C(F)C=C2)O1	REAL000000135907	0	39	0.0	-34.43	336.62	1.99	-32.44
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOCCC12CCOCC2	REAL000000135909	0	45	0.0	-60.22	307.15	2.17	-58.04
CSC1=NC=C(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=N1	REAL000000135914	0	40	0.0	-55.68	339.06	3.00	-52.68
CN(CCC(O)C1=CC=CS1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000135916	0	42	0.0	-50.93	337.52	3.15	-47.78
CN(CCC(O)C1=CC=CS1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135917	0	40	0.0	-59.44	334.51	2.50	-56.94
CC(C)C1=CC=C(C(F)(F)F)C=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135919	0	42	0.0	-61.78	347.71	6.19	-55.59
CC(C)C1=CC=C(C(F)(F)F)C=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000135920	0	39	0.0	-32.80	325.33	5.60	-27.20
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=NC=CC(C(F)(F)F)=N2)CC1	REAL000000135922	0	38	0.0	-64.70	331.61	3.07	-61.62
[NH3+][C@@H](CC(=O)NC1(C2=NC=CC(C(F)(F)F)=N2)CC1)C(=O)[O-]	REAL000000135923	0	35	0.0	-35.89	309.18	2.49	-33.40
COC(=O)C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)(C)CO1	REAL000000135927	0	43	0.0	-62.36	332.87	3.48	-58.88
COC1=CC=CC(OC)=C1C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000135931	0	50	0.0	-55.95	372.14	5.52	-50.43
COC1=CC=CC(OC)=C1C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000135932	0	48	0.0	-59.83	367.16	4.90	-54.93
COC1=CC=CC(OC)=C1C1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL000000135933	0	45	0.0	-33.30	348.93	4.45	-28.84
COC(=O)C12COC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(C1)CCC2	REAL000000135935	0	49	0.0	-50.34	371.27	3.26	-47.08
COC(=O)C12COC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)CCC2	REAL000000135936	0	47	0.0	-60.89	363.66	2.68	-58.21
COC(=O)C12COC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)CCC2	REAL000000135937	0	44	0.0	-35.68	341.22	2.11	-33.56
COC(=O)CC1COC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000135939	0	45	0.0	-61.09	355.24	2.28	-58.82
COC(=O)CC1COC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000135940	0	43	0.0	-62.74	348.77	1.84	-60.90
O=C([O-])C1(C(=O)NC2=CC(C(=O)NC3CC3)=CC=C2)C[NH2+]CCO1	REAL000000135942	0	43	0.0	-62.79	347.07	3.50	-59.29
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(C(=O)NC2CC2)=C1	REAL000000135943	0	41	0.0	-70.44	339.70	3.04	-67.40
CCOC1CC(CO)(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1(C)C	REAL000000135947	0	47	0.0	-57.68	354.30	0.39	-57.29
CC(C)N1N=CC2=C1CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000135949	0	48	0.0	-54.06	369.50	4.71	-49.35
CC(C)N1N=CC2=C1CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL000000135950	0	46	0.0	-65.71	362.37	4.16	-61.55
C[C@@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=CC=C1Br	REAL000000135952	0	38	0.0	-48.80	318.56	5.03	-43.77
C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1Br	REAL000000135953	0	36	0.0	-60.20	311.35	4.49	-55.71
C[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1Br	REAL000000135954	0	33	0.0	-31.92	289.02	3.90	-28.02
C[C@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=CC=C1Br	REAL000000135956	0	38	0.0	-49.67	320.92	5.39	-44.28
C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1Br	REAL000000135957	0	36	0.0	-61.53	311.98	4.52	-57.02
C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1Br	REAL000000135958	0	33	0.0	-32.70	289.60	3.93	-28.77
C[C@@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC(Cl)=CC=C1F	REAL000000135960	0	38	0.0	-48.78	323.48	5.14	-43.64
C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC(Cl)=CC=C1F	REAL000000135961	0	36	0.0	-59.90	316.37	4.59	-55.31
C[C@@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(F)C=C1OC(F)F	REAL000000135963	0	42	0.0	-51.05	345.83	4.27	-46.78
C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(F)C=C1OC(F)F	REAL000000135964	0	40	0.0	-64.47	338.66	3.73	-60.74
C[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(F)C=C1OC(F)F	REAL000000135965	0	37	0.0	-36.15	316.25	3.14	-33.01
CN(C)S(=O)(=O)NCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000135967	0	41	0.0	-58.97	338.28	-2.75	-61.72
O=C([O-])C1(C(=O)NCC2(N3CCOCC3)CC2)C[NH2+]CCO1	REAL000000135969	0	45	0.0	-48.71	338.90	0.69	-48.02
C[N@@H+]1CCC(OC2CCN(C(=O)C3(C(=O)[O-])CNCCO3)CC2)C1	REAL000000135971	1	51	0.0	-70.48	375.50	4.11	-66.37
C[N@H+]1CCC(OC2CCN(C(=O)C3(C(=O)[O-])CNCCO3)CC2)C1	REAL000000135971	1	51	0.0	-69.16	373.24	4.01	-65.15
C[N@@H+]1CCC(OC2CCN(C(=O)C3CCC4(CC4C(=O)[O-])C3)CC2)C1	REAL000000135973	0	55	0.0	-90.13	408.86	9.91	-80.22
C[N@H+]1CCC(OC2CCN(C(=O)C3CCC4(CC4C(=O)[O-])C3)CC2)C1	REAL000000135973	1	55	0.0	-83.73	402.32	9.72	-74.01
CC(C)(C1=CC=CC=C1)C1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000135974	0	46	0.0	-59.01	343.82	6.26	-52.74
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC=C1N1CCNCC1=O	REAL000000135976	0	43	0.0	-68.81	348.35	1.49	-67.31
[NH3+][C@@H](CC(=O)NC1=CC=CC=C1N1CCNCC1=O)C(=O)[O-]	REAL000000135977	0	40	0.0	-39.30	325.24	0.94	-38.36
CCSC1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1Cl	REAL000000135979	0	39	0.0	-48.15	335.56	5.83	-42.32
CCSC1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1Cl	REAL000000135980	0	37	0.0	-62.75	328.34	5.37	-57.38
CCSC1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1Cl	REAL000000135981	0	34	0.0	-35.44	306.20	4.76	-30.68
CC(C)C1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1F	REAL000000135983	0	41	0.0	-48.95	324.14	5.47	-43.49
COC(=O)COC1=CC=CC(CN(C)C(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000135987	0	48	0.0	-54.86	384.33	6.62	-48.24
COC(=O)COC1=CC=CC(CN(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000135988	0	46	0.0	-63.27	376.89	6.01	-57.26
COC(=O)COC1=CC=CC(CN(C)C(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000135989	0	43	0.0	-36.93	357.98	5.59	-31.34
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOCCC1C1CCOCC1	REAL000000135991	0	48	0.0	-58.07	341.77	2.86	-55.21
[NH3+][C@@H](CC(=O)N1CCOCCC1C1CCOCC1)C(=O)[O-]	REAL000000135992	0	45	0.0	-32.84	321.16	2.41	-30.43
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOCCC1C1=CC=C(F)C=C1	REAL000000135994	0	44	0.0	-57.86	336.20	5.05	-52.81
[NH3+][C@@H](CC(=O)N1CCOCCC1C1=CC=C(F)C=C1)C(=O)[O-]	REAL000000135995	0	41	0.0	-33.39	317.19	4.64	-28.75
CN1C=CN=C1[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000135997	0	49	0.0	-54.93	335.31	6.44	-48.49
CN1C=CN=C1[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000135998	0	47	0.0	-66.94	330.00	5.66	-61.28
CN1C=CN=C1[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000135999	0	44	0.0	-36.84	310.39	5.19	-31.65
C[NH+](C)CC1=CC=C(CCNC(=O)C2(C(=O)[O-])CNCCO2)C=C1	REAL000000136001	1	49	0.0	-74.01	383.68	5.06	-68.95
C[NH+](C)CC1=CC=C(CCNC(=O)C2CCC3(CC3C(=O)[O-])C2)C=C1	REAL000000136003	0	53	0.0	-83.24	413.58	10.78	-72.46
O=C([O-])C1(C(=O)NCC2=NNC3=CC=C(Cl)C=C32)C[NH2+]CCO1	REAL000000136004	0	38	0.0	-51.44	328.69	2.80	-48.63
O=C([O-])C1(C(=O)NCC2=C3C=C(Cl)C=CC3=NN2)C[NH2+]CCO1	REAL000000136004	1	38	0.0	-54.75	328.44	2.78	-51.97
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NNC2=CC=C(Cl)C=C21	REAL000000136005	0	36	0.0	-61.60	321.52	2.26	-59.34
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=C2C=C(Cl)C=CC2=NN1	REAL000000136005	1	36	0.0	-65.81	321.27	2.23	-63.58
O=C([O-])C1(C(=O)N2CC3=CC=CC=C3C3CC2C3)C[NH2+]CCO1	REAL000000136007	0	43	0.0	-51.43	312.84	6.64	-44.79
O=C([O-])C1(C(=O)N2CCC(C3=C4C=CC=CC4=NC=N3)C2)C[NH2+]CCO1	REAL000000136009	0	46	0.0	-51.95	354.49	6.67	-45.28
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C2=C3C=CC=CC3=NC=N2)C1	REAL000000136010	0	44	0.0	-62.38	349.66	6.05	-56.33
[NH3+][C@@H](CC(=O)N1CCC(C2=C3C=CC=CC3=NC=N2)C1)C(=O)[O-]	REAL000000136011	0	41	0.0	-35.46	330.71	5.62	-29.84
COC1=CC(C)=CC(C)=C1C(C)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136013	0	48	0.0	-51.61	366.51	5.49	-46.12
COC1=CC(C)=CC(C)=C1C(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136014	0	46	0.0	-57.97	359.36	4.95	-53.02
CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=CC=C1OC(F)(F)F	REAL000000136016	0	42	0.0	-48.78	346.16	4.42	-44.37
CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL000000136017	0	40	0.0	-62.60	339.02	3.89	-58.71
CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL000000136018	0	37	0.0	-34.01	316.78	3.27	-30.74
CC(C)OC1=CC(Cl)=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000136020	0	42	0.0	-49.81	344.98	4.88	-44.93
CC(C)OC1=CC(Cl)=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL000000136021	0	40	0.0	-64.42	337.91	4.40	-60.02
CC(C)OC1=CC(Cl)=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL000000136022	0	37	0.0	-33.99	315.52	3.81	-30.18
O=C([O-])C1(C(=O)NC2CC(C3=CC=C(OC(F)(F)F)C=C3)C2)C[NH2+]CCO1	REAL000000136025	0	46	0.0	-51.31	374.62	5.42	-45.89
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CC(C2=CC=C(OC(F)(F)F)C=C2)C1	REAL000000136026	0	44	0.0	-62.09	367.64	4.84	-57.24
[NH3+][C@@H](CC(=O)NC1CC(C2=CC=C(OC(F)(F)F)C=C2)C1)C(=O)[O-]	REAL000000136027	0	41	0.0	-33.68	344.80	4.25	-29.43
O=C([O-])C1(C(=O)NC2CCCC[N@H+](CC3=CC=CC=C3)C2)CNCCO1	REAL000000136029	1	53	0.0	-69.97	389.61	6.01	-63.96
O=C([O-])C1(C(=O)NC2CCCC[N@@H+](CC3=CC=CC=C3)C2)CNCCO1	REAL000000136029	1	53	0.0	-68.92	390.91	6.09	-62.83
O=C([O-])C1CC12CCC(C(=O)NC1CCCC[N@H+](CC3=CC=CC=C3)C1)C2	REAL000000136032	0	57	0.0	-80.39	420.64	11.67	-68.73
O=C([O-])C1CC12CCC(C(=O)NC1CCCC[N@@H+](CC3=CC=CC=C3)C1)C2	REAL000000136032	1	57	0.0	-78.53	421.90	11.80	-66.73
COC(=O)CN1C=CC2=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=CC=C21	REAL000000136033	0	45	0.0	-58.12	369.07	6.42	-51.71
COC(=O)CN1C=CC2=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=CC=C21	REAL000000136034	0	43	0.0	-67.17	361.81	5.95	-61.22
COC(=O)CN1C=CC2=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=CC=C21	REAL000000136035	0	40	0.0	-39.28	338.95	5.33	-33.95
O=C([O-])C1(C(=O)N=S2(=O)CCC3(CC2)C[NH2+]CCO3)CNCCO1	REAL000000136037	0	47	0.0	-90.88	350.79	-1.03	-91.91
N[C@@H](CCC(=O)[O-])C(=O)N=S1(=O)CCC2(CC1)C[NH2+]CCO2	REAL000000136038	0	45	0.0	-104.18	342.87	-0.34	-104.52
CN1C(CC2=CC=CC=C2)=CN=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136047	0	48	0.0	-60.87	386.44	6.26	-54.61
CN1C(CC2=CC=CC=C2)=CN=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136048	0	46	0.0	-68.21	379.27	5.70	-62.51
CN1C(CC2=CC=CC=C2)=CN=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136049	0	43	0.0	-35.06	354.80	5.04	-30.02
CCC1=CSC(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL000000136051	0	40	0.0	-49.91	334.16	2.95	-46.96
O=C([O-])C1(C(=O)N2CCC(OCC3=NC=CS3)C2)C[NH2+]CCO1	REAL000000136054	0	42	0.0	-52.92	342.66	3.10	-49.82
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(OCC2=NC=CS2)C1	REAL000000136055	0	40	0.0	-64.19	337.82	2.48	-61.71
CC1=CSC(COC2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)=N1	REAL000000136057	0	45	0.0	-53.09	364.46	3.71	-49.38
CC1=CSC(COC2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=N1	REAL000000136058	0	43	0.0	-64.39	359.62	3.09	-61.30
CC1=CSC(COC2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)=N1	REAL000000136059	0	40	0.0	-34.04	341.11	2.67	-31.37
COC(=O)[C@@H]1C[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CS1	REAL000000136061	0	39	0.0	-53.10	322.87	3.22	-49.88
COC(=O)[C@H]1[C@@H](C(F)(F)F)CCCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136063	0	42	0.0	-59.16	331.92	4.69	-54.47
COC(=O)[C@H]1[C@@H](C(F)(F)F)CCCN1C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136064	0	39	0.0	-32.94	312.76	4.25	-28.68
CCCOC1CCC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000136066	0	48	0.0	-50.51	363.03	4.16	-46.35
O=C([O-])C1(C(=O)NC(CO)C23CC4CC(CC(C4)C2)C3)C[NH2+]CCO1	REAL000000136068	0	53	0.0	-52.77	365.78	3.61	-49.15
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CO)C12CC3CC(CC(C3)C1)C2	REAL000000136069	0	51	0.0	-58.61	358.59	3.09	-55.53
[NH3+][C@@H](CC(=O)NC(CO)C12CC3CC(CC(C3)C1)C2)C(=O)[O-]	REAL000000136070	0	48	0.0	-30.88	336.21	2.48	-28.40
N#CC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1OC1CCCC1	REAL000000136072	0	47	0.0	-56.09	373.48	6.12	-49.96
N#CC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1OC1CCCC1	REAL000000136073	0	45	0.0	-70.80	366.71	5.65	-65.15
N#CC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1OC1CCCC1	REAL000000136074	0	42	0.0	-40.31	344.32	5.06	-35.24
COC1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1C1=CC=CC=C1	REAL000000136076	0	46	0.0	-53.06	367.10	6.57	-46.49
COC1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1C1=CC=CC=C1	REAL000000136077	0	44	0.0	-64.71	359.83	6.10	-58.60
COC1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1C1=CC=CC=C1	REAL000000136078	0	41	0.0	-35.12	337.44	5.50	-29.62
CCC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1CC2=CC=CC=C2C1	REAL000000136081	0	48	0.0	-51.45	354.81	7.25	-44.20
CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CC2=CC=CC=C2C1	REAL000000136082	0	46	0.0	-61.09	354.83	6.41	-54.68
COC1=CC=C(C(C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=N1	REAL000000136084	0	41	0.0	-51.68	329.48	1.21	-50.47
CCOC(=O)C(CCC#N)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136086	0	41	0.0	-53.92	335.42	3.64	-50.28
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(C(F)(F)F)C=C1)C(F)F	REAL000000136088	0	39	0.0	-64.34	344.87	5.19	-59.15
[NH3+][C@@H](CC(=O)NC(C1=CC=C(C(F)(F)F)C=C1)C(F)F)C(=O)[O-]	REAL000000136089	0	36	0.0	-34.01	319.91	4.58	-29.43
CC1=NC(N2CCN(C)CC2)=CC=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136091	1	51	0.0	-51.92	383.99	2.40	-49.51
CC1=NC(N2CCN(C)CC2)=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136092	1	49	0.0	-64.51	376.71	1.93	-62.58
CC1=NC(N2CCN(C)CC2)=CC=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136093	1	46	0.0	-34.57	354.32	1.34	-33.23
CC1=NC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL000000136094	0	55	0.0	-77.74	413.51	9.25	-68.49
CC1CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(OCC2=CC=CC=C2)C1	REAL000000136095	0	53	0.0	-61.24	408.61	7.00	-54.24
CC1CCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C(OCC2=CC=CC=C2)C1	REAL000000136096	0	50	0.0	-31.38	392.53	5.92	-25.46
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C12CC3CC(CC(C3)C1)C2	REAL000000136098	0	53	0.0	-66.24	384.34	6.35	-59.89
COC(=O)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C12CC3CC(CC(C3)C1)C2	REAL000000136099	0	50	0.0	-31.16	362.10	5.74	-25.43
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOCC2(COCCN2CC2=CC=CC=C2)C1	REAL000000136101	0	57	0.0	-58.96	402.57	4.54	-54.41
[NH3+][C@@H](CC(=O)N1CCOCC2(COCCN2CC2=CC=CC=C2)C1)C(=O)[O-]	REAL000000136102	0	54	0.0	-36.03	379.40	2.51	-33.53
O=C([O-])C1(C(=O)N2CCC3=C(C2)C(C(F)(F)F)=NNC3=O)C[NH2+]CCO1	REAL000000136103	0	41	0.0	-50.58	326.34	2.19	-48.39
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=C(C1)C(C(F)(F)F)=NNC2=O	REAL000000136104	0	39	0.0	-66.72	321.47	1.54	-65.18
[NH3+][C@@H](CC(=O)N1CCC2=C(C1)C(C(F)(F)F)=NNC2=O)C(=O)[O-]	REAL000000136105	0	36	0.0	-36.44	304.48	1.18	-35.27
O=C([O-])C1(C(=O)N2C3CCC2C(O)CCC3O)C[NH2+]CCO1	REAL000000136107	0	44	0.0	-51.06	302.05	0.34	-50.72
CN1N=CC2=C1N=CN(CCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2=O	REAL000000136109	0	43	0.0	-69.01	354.94	3.39	-65.62
CN1N=CC2=C1N=CN(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=O	REAL000000136110	0	41	0.0	-78.53	347.74	2.85	-75.68
CN1N=CC2=C1N=CN(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])C2=O	REAL000000136111	0	38	0.0	-47.85	325.35	2.26	-45.59
O=C([O-])C1(C(=O)N2CCCCC3(CCOCC3)C2)C[NH2+]CCO1	REAL000000136113	0	49	0.0	-47.02	322.32	4.43	-42.59
O=C([O-])C1(C(=O)NC2CCCC3(CCCCC3)C2)C[NH2+]CCO1	REAL000000136117	0	51	0.0	-49.80	355.81	5.89	-43.91
O=C([O-])C1(C(=O)NC2=NC3=C(S2)C(=O)NCCC3)C[NH2+]CCO1	REAL000000136119	0	39	0.0	-52.59	320.74	0.84	-51.74
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NC2=C(S1)C(=O)NCCC2	REAL000000136120	0	37	0.0	-68.99	313.57	0.37	-68.63
CCC1=C(C2=CC=CC=C2)N=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)S1	REAL000000136122	0	44	0.0	-52.40	364.25	7.08	-45.32
CCC1=C(C2=CC=CC=C2)N=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])S1	REAL000000136123	0	42	0.0	-65.07	357.02	6.61	-58.46
CCC1=C(C2=CC=CC=C2)N=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])S1	REAL000000136124	0	39	0.0	-34.91	334.69	6.02	-28.89
N#CC1=CC=CC=C1CC1=CN=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)S1	REAL000000136126	0	42	0.0	-55.71	365.87	6.80	-48.91
N#CC1=CC=CC=C1CC1=CN=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])S1	REAL000000136127	0	40	0.0	-67.56	358.69	6.32	-61.24
N#CC1=CC=CC=C1CC1=CN=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])S1	REAL000000136128	0	37	0.0	-38.09	336.46	5.70	-32.39
CC1=C(C2=CC=C3OCOC3=C2)N=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)S1	REAL000000136130	0	44	0.0	-54.27	366.06	4.58	-49.69
CC1=C(C2=CC=C3OCOC3=C2)N=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])S1	REAL000000136131	0	42	0.0	-68.50	358.88	4.12	-64.38
CC1=C(C2=CC=C3OCOC3=C2)N=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])S1	REAL000000136132	0	39	0.0	-37.97	336.51	3.52	-34.46
CSCC(CC1=CC=CS1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136133	0	42	0.0	-49.28	352.46	5.58	-43.70
CSCC(CC1=CC=CS1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136134	0	40	0.0	-59.43	347.50	5.06	-54.38
CSCC(CC1=CC=CS1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136135	0	37	0.0	-32.87	325.30	4.45	-28.42
CCC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1COCCO1	REAL000000136137	0	43	0.0	-50.73	319.20	1.59	-49.15
O=C([O-])C1(C(=O)NCC2=NC=C(C(F)F)C=N2)C[NH2+]CCO1	REAL000000136139	0	36	0.0	-53.56	307.38	1.72	-51.84
COC1=CC=C2NC=C(C(C)CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=C1	REAL000000136141	0	49	0.0	-51.91	386.14	4.48	-47.42
COC1=CC=C2NC=C(C(C)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=C1	REAL000000136142	0	47	0.0	-62.97	378.93	3.94	-59.04
COC1=CC=C2NC=C(C(C)CNC(=O)C[C@H]([NH3+])C(=O)[O-])C2=C1	REAL000000136143	0	44	0.0	-36.14	356.70	3.32	-32.82
[NH3+][C@@H](CCC(=O)[O-])C(=O)N(CC1=CN(C2=CC=CC=C2)N=C1)C1CC1	REAL000000136145	0	47	0.0	-60.54	370.35	7.32	-53.21
[NH3+][C@@H](CC(=O)N(CC1=CN(C2=CC=CC=C2)N=C1)C1CC1)C(=O)[O-]	REAL000000136146	0	44	0.0	-38.63	351.45	7.11	-31.52
COC1=CC=CC(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2CCCCC2)=C1	REAL000000136148	0	53	0.0	-62.96	393.01	6.44	-56.51
COC1=CC=CC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2CCCCC2)=C1	REAL000000136149	0	50	0.0	-33.65	375.08	5.62	-28.04
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC12CC(N3CCCCC3=O)(C1)C2	REAL000000136151	0	45	0.0	-65.47	352.50	3.01	-62.46
O=C([O-])C1(C(=O)N[C@@H]2C[C@H]3[C@@H]2C[C@H](O)[C@@H]3O)C[NH2+]CCO1	REAL000000136153	0	41	0.0	-51.73	311.99	-1.52	-53.25
CCCOC(=O)NCCCN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136156	0	48	0.0	-53.35	375.50	2.95	-50.40
CCCOC(=O)NCCCN(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136157	0	46	0.0	-62.34	368.80	2.34	-60.00
COCCOC1=CC=C(Cl)C=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136159	0	41	0.0	-62.22	352.67	3.17	-59.05
COCCOC1=CC=C(Cl)C=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136160	0	38	0.0	-33.34	329.04	2.56	-30.78
COC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1S(N)(=O)=O	REAL000000136162	0	41	0.0	-56.06	341.34	-1.71	-57.77
COC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1S(N)(=O)=O	REAL000000136163	0	39	0.0	-72.34	334.29	-2.20	-74.55
COC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1S(N)(=O)=O	REAL000000136164	0	36	0.0	-43.07	312.11	-2.82	-45.89
[NH3+]C1CC2(C1)CCC(NC(=O)C1(C(=O)[O-])CNCCO1)CC2	REAL000000136166	1	47	0.0	-81.73	347.16	0.94	-80.78
COC(=O)C1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC=CC1	REAL000000136167	0	42	0.0	-59.23	333.04	4.20	-55.03
COC(=O)C1=CC=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL000000136169	0	38	0.0	-58.99	313.79	4.14	-54.85
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC=C(C(F)(F)F)C=C1)C(F)(F)F	REAL000000136171	0	39	0.0	-65.54	348.50	5.28	-60.26
[NH3+][C@@H](CC(=O)NC(C1=CC=C(C(F)(F)F)C=C1)C(F)(F)F)C(=O)[O-]	REAL000000136172	0	36	0.0	-33.89	326.07	4.69	-29.20
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C(F)(F)F)C12CC3CC(CC(C3)C1)C2	REAL000000136173	0	50	0.0	-58.47	361.48	6.24	-52.22
[NH3+][C@@H](CC(=O)NC(C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(=O)[O-]	REAL000000136174	0	47	0.0	-33.56	339.08	5.60	-27.95
CN1C=CN=C1C1C[NH2+]CCN1CCNC(=O)C1(C(=O)[O-])CNCCO1	REAL000000136177	1	52	0.0	-75.16	391.36	-1.02	-76.18
CC(C)N(CC1=NOC(C2CC2)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136182	0	45	0.0	-65.50	352.54	6.63	-58.87
[NH3+]CC1CC2(C1)CC(NC(=O)C1(C(=O)[O-])CNCCO1)CCS2(=O)=O	REAL000000136184	1	50	0.0	-80.69	387.94	-2.07	-82.76
COC(=O)C1(C2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2)CC1	REAL000000136187	0	45	0.0	-54.10	357.28	6.14	-47.97
COC(=O)C1(C2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)CC1	REAL000000136188	0	43	0.0	-65.59	350.23	5.66	-59.93
COC(=O)C1(C2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2)CC1	REAL000000136189	0	40	0.0	-35.80	327.44	5.06	-30.74
COC(=O)C1=C(C)C=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1F	REAL000000136191	0	41	0.0	-55.56	340.71	4.87	-50.69
COC(=O)C1=C(C)C=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1F	REAL000000136192	0	39	0.0	-68.22	333.50	4.40	-63.82
COC1=CC=C(C2(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCCCC2)C=C1	REAL000000136194	0	50	0.0	-60.98	373.63	6.07	-54.90
COC1=CC=C(C2(NC(=O)C[C@H]([NH3+])C(=O)[O-])CCCCC2)C=C1	REAL000000136195	0	47	0.0	-31.82	350.88	5.39	-26.43
COC1=CC(Br)=C(Cl)C=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136197	0	34	0.0	-62.29	316.53	3.52	-58.77
COC1=CC(Br)=C(Cl)C=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136198	0	31	0.0	-33.41	293.49	2.90	-30.51
COC(=O)C(CC1=COC2=CC=CC=C12)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136199	0	45	0.0	-65.39	381.30	5.39	-60.01
COC(=O)C(CC1=COC2=CC=CC=C12)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136200	0	42	0.0	-36.67	358.92	4.79	-31.88
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL000000136202	0	42	0.0	-52.59	319.11	6.73	-45.86
O=C([O-])C1(C(=O)NC2=CN(CC3=NC=CC=N3)N=C2)C[NH2+]CCO1	REAL000000136204	0	40	0.0	-56.31	332.43	2.32	-53.99
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(CC2=NC=CC=N2)N=C1	REAL000000136205	0	38	0.0	-69.17	325.26	1.85	-67.32
O=C([O-])C1(C(=O)NCC2=NC=C(C3=CC=CC=C3)S2)C[NH2+]CCO1	REAL000000136207	0	41	0.0	-55.14	347.68	4.50	-50.64
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NC=C(C2=CC=CC=C2)S1	REAL000000136208	0	39	0.0	-63.60	340.51	3.95	-59.65
[NH3+][C@@H](CC(=O)NCC1=NC=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL000000136209	0	36	0.0	-34.80	318.27	3.33	-31.46
COC(=O)C1=C2C=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=CC=N1	REAL000000136211	0	43	0.0	-53.10	346.99	4.56	-48.54
COC(=O)C1=C2C=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=N1	REAL000000136212	0	41	0.0	-69.43	340.68	4.12	-65.30
COC(=O)C1=C2C=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=N1	REAL000000136213	0	38	0.0	-40.02	318.84	3.50	-36.52
CCSC1=CC(C(=O)OC)=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136215	0	43	0.0	-65.58	366.00	5.70	-59.88
CCSC1=CC(C(=O)OC)=CC=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136216	0	40	0.0	-34.20	343.61	5.11	-29.08
COC1=CC=CC(C2(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCCCC2)=C1	REAL000000136218	0	50	0.0	-62.42	373.37	6.00	-56.42
COC1=CC=CC(C2(NC(=O)C[C@H]([NH3+])C(=O)[O-])CCCCC2)=C1	REAL000000136219	0	47	0.0	-33.56	351.25	5.48	-28.08
CC12CC3(C)CC(F)(C1)CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C2)C3	REAL000000136221	0	50	0.0	-62.23	359.87	5.48	-56.75
CC12CC3(C)CC(F)(C1)CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])(C2)C3	REAL000000136222	0	47	0.0	-31.88	337.63	4.87	-27.00
CCC[N@H+](CCNC(=O)C1(C(=O)[O-])CNCCO1)C(C)C	REAL000000136225	1	48	0.0	-60.79	348.99	2.92	-57.87
CCC[N@@H+](CCNC(=O)C1(C(=O)[O-])CNCCO1)C(C)C	REAL000000136225	1	48	0.0	-60.90	348.64	2.94	-57.96
CCC[N@H+](CCNC(=O)C1CCC2(CC2C(=O)[O-])C1)C(C)C	REAL000000136226	0	52	0.0	-77.72	377.95	8.66	-69.07
CCC[N@@H+](CCNC(=O)C1CCC2(CC2C(=O)[O-])C1)C(C)C	REAL000000136226	1	52	0.0	-78.18	378.26	8.64	-69.54
CC(CCC1=CC=CC=N1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136227	0	43	0.0	-51.08	341.83	4.45	-46.64
COCC1=NC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(C)=N1	REAL000000136229	0	40	0.0	-51.32	323.33	1.26	-50.05
O=C([O-])C1(C(=O)NC2C[NH2+]CCC3=CC=CC=C32)CNCCO1	REAL000000136231	1	44	0.0	-63.16	321.50	3.21	-59.95
COC(=O)C1CN(C(=O)C2(C(=O)[O-])CNCCO2)CC1C1CC[NH2+]CC1	REAL000000136232	1	53	0.0	-77.36	383.90	3.45	-73.90
O=C([O-])C1(C(=O)N[C@@H]2C[C@]23CCCC2=CC=CC=C23)C[NH2+]CCO1	REAL000000136235	0	46	0.0	-49.24	350.58	6.76	-42.47
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1C[C@]12CCCC1=CC=CC=C12	REAL000000136236	0	44	0.0	-60.60	343.41	6.22	-54.37
O=C([O-])C1(C(=O)NC2CCC3(CC2)C[NH2+]CCO3)CNCCO1	REAL000000136239	1	48	0.0	-74.65	345.52	1.03	-73.62
COC(=O)C1=CC=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(OC)=C1	REAL000000136242	0	45	0.0	-58.15	368.07	3.68	-54.48
COC(=O)C1=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(OC)=C1	REAL000000136243	0	43	0.0	-65.66	360.89	3.12	-62.54
COC(=O)C1=CC=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C(OC)=C1	REAL000000136244	0	40	0.0	-37.51	338.67	2.51	-34.99
COC(=O)C1=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1C(F)(F)F	REAL000000136246	0	44	0.0	-55.54	369.87	5.12	-50.42
COC(=O)C1=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1C(F)(F)F	REAL000000136247	0	42	0.0	-67.85	362.70	4.57	-63.28
COC(=O)C1=CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1C(F)(F)F	REAL000000136248	0	39	0.0	-40.02	340.31	3.98	-36.03
O=C([O-])C1(C(=O)N[C@@H]2CC[C@H](C3=CC=CC=C3)C2)C[NH2+]CCO1	REAL000000136250	0	45	0.0	-50.91	345.58	6.29	-44.62
O=C([O-])C1(C(=O)NC2=CC=CC(OC3CCC3)=C2)C[NH2+]CCO1	REAL000000136252	0	43	0.0	-50.03	336.75	5.09	-44.94
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=CC=CC=C2F)CCCC1	REAL000000136254	0	43	0.0	-63.43	329.41	5.36	-58.08
O=C([O-])C1(C(=O)NC2CNCC3=NC=CN3C2)C[NH2+]CCO1	REAL000000136256	0	41	0.0	-57.12	318.29	0.32	-56.81
CC[C@H](CC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136257	0	44	0.0	-48.15	335.25	5.94	-42.21
COC(=O)C1CCC2(CCOCC2)CN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136259	0	50	0.0	-71.28	354.73	4.93	-66.35
COC(=O)C1CCC2(CCOCC2)CN1C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136260	0	47	0.0	-31.93	340.32	4.60	-27.33
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1CS(=O)(=O)C2=CC=CC=C21	REAL000000136263	0	42	0.0	-58.37	326.82	2.82	-55.55
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CS(=O)(=O)C2=CC=CC=C21	REAL000000136264	0	40	0.0	-67.95	323.18	2.23	-65.73
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1CS(=O)(=O)C2=CC=CC=C21	REAL000000136265	0	37	0.0	-38.93	309.20	1.28	-37.65
COC1=CC=C2C=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2=C1	REAL000000136268	0	42	0.0	-54.91	330.86	5.17	-49.74
COC1=CC=C2C=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=C1	REAL000000136269	0	40	0.0	-62.07	324.54	4.73	-57.34
COC(=O)C(CC1=CC=C(Cl)N=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136271	0	43	0.0	-53.95	367.38	4.20	-49.75
COC(=O)C(CC1=CC=C(Cl)N=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136272	0	41	0.0	-70.02	363.21	3.77	-66.25
COC(=O)C(CC1=CC=C(Cl)N=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136273	0	38	0.0	-40.31	340.98	3.15	-37.17
C[C@H](CC1=CC=C2OCCOC2=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136275	0	47	0.0	-49.91	365.97	4.49	-45.42
C[C@H](CC1=CC=C2OCCOC2=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136276	0	45	0.0	-62.53	361.93	4.08	-58.44
C[C@H](CC1=CC=C2OCCOC2=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136277	0	42	0.0	-34.78	339.14	3.48	-31.31
COC1=CC=C([C@H](C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1[N+](=O)[O-]	REAL000000136279	0	44	0.0	-59.28	357.94	5.29	-53.98
COC1=CC=C([C@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1[N+](=O)[O-]	REAL000000136280	0	42	0.0	-72.73	350.77	4.75	-67.98
COC1=CC=C([C@H](C)NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1[N+](=O)[O-]	REAL000000136281	0	39	0.0	-43.03	328.53	4.14	-38.90
CCOC1=CC=C(C2(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C=C1	REAL000000136283	0	44	0.0	-61.55	354.02	4.80	-56.75
CC1=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)N=C(C2=CC=C(F)C=C2)O1	REAL000000136285	0	44	0.0	-58.57	367.66	2.92	-55.66
CC1=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])N=C(C2=CC=C(F)C=C2)O1	REAL000000136286	0	42	0.0	-60.58	361.93	2.42	-58.17
CC1=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])N=C(C2=CC=C(F)C=C2)O1	REAL000000136287	0	39	0.0	-36.58	338.25	1.75	-34.83
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CO)C1=CC=CC(I)=C1	REAL000000136289	0	37	0.0	-61.51	331.80	1.91	-59.60
[NH3+][C@@H](CC(=O)NC(CO)C1=CC=CC(I)=C1)C(=O)[O-]	REAL000000136290	0	34	0.0	-32.86	309.58	1.29	-31.57
CC1=NOC2(C1)CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2	REAL000000136292	0	43	0.0	-48.19	322.15	3.92	-44.27
O=C([O-])C1(C(=O)NC2=CC=C(OC(F)(F)C(F)(F)F)C=N2)C[NH2+]CCO1	REAL000000136294	0	38	0.0	-51.13	335.40	3.94	-47.19
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(OC(F)(F)C(F)(F)F)C=N1	REAL000000136295	0	36	0.0	-65.20	328.12	3.47	-61.73
[NH3+][C@@H](CC(=O)NC1=CC=C(OC(F)(F)C(F)(F)F)C=N1)C(=O)[O-]	REAL000000136296	0	33	0.0	-35.55	305.74	2.88	-32.67
C[C@H](CC1=CC=C2CCCC2=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136300	0	48	0.0	-48.62	364.68	7.16	-41.46
C[C@H](CC1=CC=C2CCCC2=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136301	0	46	0.0	-58.82	362.96	6.83	-51.99
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000136303	0	48	0.0	-50.81	335.55	5.80	-45.01
O=C([O-])C1(C(=O)N2CCCC3=CC(Br)=CC=C3C2)C[NH2+]CCO1	REAL000000136305	0	42	0.0	-44.60	328.89	6.96	-37.64
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC2=CC(Br)=CC=C2C1	REAL000000136306	0	40	0.0	-57.74	328.18	6.56	-51.18
[NH3+][C@@H](CC(=O)N1CCCC2=CC(Br)=CC=C2C1)C(=O)[O-]	REAL000000136307	0	37	0.0	-30.44	306.74	6.08	-24.36
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=C(C2=CC=C(Cl)C=C2)SC=C1	REAL000000136309	0	37	0.0	-62.40	334.77	6.59	-55.81
[NH3+][C@@H](CC(=O)NC1=C(C2=CC=C(Cl)C=C2)SC=C1)C(=O)[O-]	REAL000000136310	0	34	0.0	-32.38	312.42	5.98	-26.40
CC1=CC(CS(N)(=O)=O)=CC=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136313	0	43	0.0	-62.03	355.61	0.04	-61.99
CC1=CC(CS(N)(=O)=O)=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136314	0	41	0.0	-72.03	347.65	-0.46	-72.49
CC1=CC(CS(N)(=O)=O)=CC=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136315	0	38	0.0	-44.34	325.31	-1.08	-45.42
CN1C(=O)NN=C1C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL000000136317	0	45	0.0	-58.13	343.08	3.21	-54.92
CN1C(=O)NN=C1C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL000000136318	0	43	0.0	-66.91	337.59	2.69	-64.22
O=C([O-])C1(C(=O)N2CCC(CC3=CC=CC(O)=C3)CC2)C[NH2+]CCO1	REAL000000136320	0	49	0.0	-52.26	367.28	4.98	-47.28
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(CC2=CC=CC(O)=C2)CC1	REAL000000136321	0	47	0.0	-60.97	361.52	4.45	-56.52
[NH3+][C@@H](CC(=O)N1CCC(CC2=CC=CC(O)=C2)CC1)C(=O)[O-]	REAL000000136322	0	44	0.0	-33.13	342.22	4.03	-29.09
CSCC(C1=CC=CC=C1Cl)N(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136324	0	43	0.0	-56.92	362.46	7.21	-49.71
CSCC(C1=CC=CC=C1Cl)N(C)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136325	0	40	0.0	-30.92	343.12	6.75	-24.17
COC1=CC=C2C=C(C[C@@H](C)NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=CC2=C1	REAL000000136327	0	51	0.0	-58.11	399.95	7.01	-51.10
COC1=CC=C2C=C(C[C@@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=CC2=C1	REAL000000136328	0	49	0.0	-61.64	392.78	6.47	-55.17
COC1=CC=C2C=C(C[C@@H](C)NC(=O)C[C@H]([NH3+])C(=O)[O-])C=CC2=C1	REAL000000136329	0	46	0.0	-34.32	370.35	5.87	-28.45
CCOC1=CC=C(C[C@@H](C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1OC	REAL000000136331	0	52	0.0	-48.69	404.87	5.46	-43.23
CCOC1=CC=C(C[C@@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1OC	REAL000000136332	0	50	0.0	-63.39	398.02	5.07	-58.31
CCOC1=CC=C(C[C@@H](C)NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1OC	REAL000000136333	0	47	0.0	-35.60	375.64	4.48	-31.12
COC1CCC2C(OC)CCC1N2C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136335	0	48	0.0	-59.28	348.44	2.84	-56.43
COC1CCC2C(OC)CCC1N2C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL000000136336	0	45	0.0	-32.58	331.44	2.34	-30.23
O=C([O-])C1(C(=O)NC2CCC(=C(F)F)CC2)C[NH2+]CCO1	REAL000000136338	0	39	0.0	-49.72	309.90	3.98	-45.74
O=C([O-])C1(C(=O)NC2=CN(C3=NC=CC=C3Cl)N=C2)C[NH2+]CCO1	REAL000000136341	0	38	0.0	-53.99	327.27	4.58	-49.41
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(C2=NC=CC=C2Cl)N=C1	REAL000000136342	0	36	0.0	-67.36	320.10	4.11	-63.25
[NH3+][C@@H](CC(=O)NC1=CN(C2=NC=CC=C2Cl)N=C1)C(=O)[O-]	REAL000000136343	0	33	0.0	-38.36	297.87	3.49	-34.87
CCC(COC(F)(F)F)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136345	0	38	0.0	-48.04	306.03	1.88	-46.16
N#CCC1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC1(F)F	REAL000000136347	0	42	0.0	-49.99	311.96	5.26	-44.72
N#CCC1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC1(F)F	REAL000000136348	0	40	0.0	-64.27	309.32	4.68	-59.58
O=C([O-])C1(C(=O)NC2=C(F)C=C3NC(=O)COC3=C2)C[NH2+]CCO1	REAL000000136350	0	38	0.0	-52.14	315.57	0.84	-51.30
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC2=C(C=C1F)NC(=O)CO2	REAL000000136351	0	36	0.0	-65.39	308.31	0.36	-65.02
CCOC(=O)[C@@]12C[NH2+]C[C@@H]1CN(C(=O)C1(C(=O)[O-])CNCCO1)C2	REAL000000136353	1	47	0.0	-43.19	356.39	2.90	-40.29
O=C([O-])C1(C(=O)N2CCC3(CC2)COCC[NH2+]3)CNCCO1	REAL000000136356	1	45	0.0	-70.91	316.09	0.79	-70.12
COC1=CC=CC=C1[C@H]1C[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL000000136358	0	46	0.0	-51.46	356.60	5.02	-46.44
COC1=CC=CC=C1[C@H]1C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL000000136359	0	44	0.0	-61.85	349.41	4.49	-57.36
CC(C)C(C)OC1=NN(C)C=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL000000136362	0	48	0.0	-52.26	373.72	2.32	-49.94
CC(C)C(C)OC1=NN(C)C=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL000000136363	0	46	0.0	-63.30	366.56	1.85	-61.45
O=C([O-])C1(C(=O)N[C@@H]2CCC3=CC(Br)=CC=C3[C@H]2O)C[NH2+]CCO1	REAL000000136365	0	43	0.0	-49.80	354.42	2.95	-46.84
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1CCC2=CC(Br)=CC=C2[C@H]1O	REAL000000136366	0	41	0.0	-61.24	347.28	2.41	-58.83
[NH3+][C@@H](CC(=O)N[C@@H]1CCC2=CC(Br)=CC=C2[C@H]1O)C(=O)[O-]	REAL000000136367	0	38	0.0	-33.59	324.89	1.81	-31.78
COC1=CC=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C3(CC3)CC2=C1	REAL000000136368	0	45	0.0	-59.52	348.56	5.78	-53.74
COC1=CC=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C3(CC3)CC2=C1	REAL000000136369	0	42	0.0	-32.38	328.80	5.31	-27.08
O=C([O-])C1(C(=O)NC2=NN=C3C=CC(Cl)=CN32)C[NH2+]CCO1	REAL000000136371	0	34	0.0	-54.62	299.19	6.96	-47.66
CC1=CC=C(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1O	REAL000000136374	0	42	0.0	-53.81	337.51	2.34	-51.47
CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=NN=NN1C1=CC=CC=C1	REAL000000136376	0	41	0.0	-65.04	340.81	2.89	-62.14
CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=NN=NN1C1=CC=CC=C1	REAL000000136377	0	38	0.0	-37.17	318.43	2.30	-34.87
COC1=CC([C@@H]2C[C@H]2NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C(OC)C=C1C	REAL000000136379	0	50	0.0	-55.47	390.44	4.51	-50.96
COC1=CC([C@@H]2C[C@H]2NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C(OC)C=C1C	REAL000000136380	0	48	0.0	-62.05	383.25	3.97	-58.08
COC1=CC([C@@H]2C[C@H]2NC(=O)C[C@H]([NH3+])C(=O)[O-])=C(OC)C=C1C	REAL000000136381	0	45	0.0	-34.02	360.86	3.37	-30.65
COC12CCCC(CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C1)C2	REAL000000136383	0	49	0.0	-51.18	347.56	3.51	-47.67
CC1=CC=C([C@H]2C[C@H](C)CCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])O1	REAL000000136385	0	46	0.0	-57.30	349.46	6.35	-50.95
CCN(CCCN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=CC=C1	REAL000000136387	0	52	0.0	-47.90	390.14	7.94	-39.95
CCN(CCCN(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1	REAL000000136388	0	50	0.0	-60.98	387.47	7.48	-53.50
CCN(CCCN(C)C(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1	REAL000000136389	0	47	0.0	-32.08	364.65	6.92	-25.16
CCC1=CC=C([C@@H]2C[C@@H](C)CCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])O1	REAL000000136392	0	49	0.0	-60.76	371.09	7.15	-53.61
CCC1=CC=C([C@@H]2C[C@@H](C)CCN2C(=O)C[C@H]([NH3+])C(=O)[O-])O1	REAL000000136393	0	46	0.0	-32.30	351.69	6.71	-25.59
O=C([O-])C1(C(=O)N2CC3=C(C2)C(=O)NC(=O)N3)C[NH2+]CCO1	REAL000000136396	0	36	0.0	-58.78	291.05	-0.76	-59.54
CC1=CC=CC(C2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2)=C1	REAL000000136400	0	45	0.0	-50.77	354.45	7.62	-43.15
CC1=CC=CC(C2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)=C1	REAL000000136401	0	43	0.0	-63.13	347.19	7.14	-55.99
O=C([O-])C1(C(=O)NC2=CC=C(OCC3=CC=CC=N3)C=C2)C[NH2+]CCO1	REAL000000136404	0	45	0.0	-52.12	362.94	5.06	-47.06
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(OCC2=CC=CC=N2)C=C1	REAL000000136405	0	43	0.0	-64.80	355.67	4.60	-60.20
[NH3+][C@@H](CC(=O)NC1=CC=C(OCC2=CC=CC=N2)C=C1)C(=O)[O-]	REAL000000136406	0	40	0.0	-35.69	333.44	3.98	-31.71
O=C([O-])C1(C(=O)NC2=CC=CC(C3=CC=NC=C3)=C2)C[NH2+]CCO1	REAL000000136408	0	41	0.0	-52.24	328.39	5.17	-47.07
O=C([O-])C1(C(=O)N2CCN(CC3=CC=C(F)C=C3F)C(=O)C2)C[NH2+]CCO1	REAL000000136410	0	46	0.0	-53.76	362.81	5.71	-48.05
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(CC2=CC=C(F)C=C2F)C(=O)C1	REAL000000136411	0	44	0.0	-65.66	356.21	5.25	-60.41
[NH3+][C@@H](CC(=O)N1CCN(CC2=CC=C(F)C=C2F)C(=O)C1)C(=O)[O-]	REAL000000136412	0	41	0.0	-34.47	338.24	4.67	-29.80
O=C([O-])C1(C(=O)N2CCC3=CC=C(Br)C=C3C2)C[NH2+]CCO1	REAL000000136414	0	39	0.0	-50.26	317.63	6.51	-43.75
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC=C(Br)C=C2C1	REAL000000136415	0	37	0.0	-58.72	312.81	5.89	-52.83
[NH3+][C@@H](CC(=O)N1CCC2=CC=C(Br)C=C2C1)C(=O)[O-]	REAL000000136416	0	34	0.0	-32.09	293.15	5.44	-26.65
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(CC2=CC=CC=C2F)CCCCC1	REAL000000136418	0	49	0.0	-61.40	365.86	7.42	-53.98
[NH3+][C@@H](CC(=O)NC1(CC2=CC=CC=C2F)CCCCC1)C(=O)[O-]	REAL000000136419	0	46	0.0	-32.91	344.16	6.81	-26.10
O=C([O-])C1(C(=O)N2CC(=O)N3CCOCC3C2)C[NH2+]CCO1	REAL000000136421	0	41	0.0	-59.80	306.55	1.16	-58.64
CC1=CC=C2N=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC2=C1	REAL000000136424	0	40	0.0	-50.42	321.59	4.55	-45.87
CCS(=O)(=O)NC1=CC=CC2=C1CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL000000136426	0	50	0.0	-56.41	388.25	3.51	-52.89
CCS(=O)(=O)NC1=CC=CC2=C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL000000136427	0	48	0.0	-65.36	383.33	2.99	-62.37
CCS(=O)(=O)NC1=CC=CC2=C1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2	REAL000000136428	0	45	0.0	-38.98	363.71	2.54	-36.44
COCCC1=NN=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)S1	REAL000000136429	0	37	0.0	-52.96	317.42	1.45	-51.51
O=C([O-])C1(C(=O)N2CCC3(CNC(=O)N3)CC2)C[NH2+]CCO1	REAL000000136431	0	42	0.0	-50.19	310.56	-0.15	-50.35
O=C([O-])C1(C(=O)NC2=C3N=C(Br)C=CC3=CC=C2)C[NH2+]CCO1	REAL000000136433	0	37	0.0	-50.96	320.90	4.54	-46.42
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=C2N=C(Br)C=CC2=CC=C1	REAL000000136434	0	35	0.0	-61.49	312.82	4.09	-57.40
[NH3+][C@@H](CC(=O)NC1=C2N=C(Br)C=CC2=CC=C1)C(=O)[O-]	REAL000000136435	0	32	0.0	-33.50	290.43	3.49	-30.00
CN(C(=O)C1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1)C1=CC=CC=N1	REAL000000136437	0	51	0.0	-49.84	378.47	6.18	-43.65
CN(C(=O)C1CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1)C1=CC=CC=N1	REAL000000136438	0	49	0.0	-66.95	370.80	5.89	-61.06
CN(C(=O)C1CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1)C1=CC=CC=N1	REAL000000136439	0	46	0.0	-41.56	359.34	4.71	-36.85
C[C@@H]1C[N@H+](C2CCN(C(=O)C3(C(=O)[O-])CNCCO3)CC2)C[C@H](C)O1	REAL000000136441	1	54	0.0	-58.93	385.76	4.31	-54.62
C[C@@H]1C[N@@H+](C2CCN(C(=O)C3(C(=O)[O-])CNCCO3)CC2)C[C@H](C)O1	REAL000000136441	1	54	0.0	-60.16	376.53	4.18	-55.98
C[C@@H]1C[N@H+](C2CCN(C(=O)C3CCC4(CC4C(=O)[O-])C3)CC2)C[C@H](C)O1	REAL000000136444	0	58	0.0	-87.48	418.92	10.12	-77.36
C[C@@H]1C[N@@H+](C2CCN(C(=O)C3CCC4(CC4C(=O)[O-])C3)CC2)C[C@H](C)O1	REAL000000136444	1	58	0.0	-74.98	408.25	9.96	-65.02
O=C([O-])C1(C(=O)N2CCC3=CC(Br)=C(F)C=C3C2)C[NH2+]CCO1	REAL000000136446	0	39	0.0	-50.46	323.36	6.56	-43.89
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC(Br)=C(F)C=C2C1	REAL000000136447	0	37	0.0	-60.97	318.55	5.95	-55.02
[NH3+][C@@H](CC(=O)N1CCC2=CC(Br)=C(F)C=C2C1)C(=O)[O-]	REAL000000136448	0	34	0.0	-33.98	298.88	5.50	-28.49
O=C([O-])C1(C(=O)N2CCC(C3=CC=CC=C3Br)C2)C[NH2+]CCO1	REAL000000136451	0	42	0.0	-50.20	337.03	6.92	-43.28
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C2=CC=CC=C2Br)C1	REAL000000136452	0	40	0.0	-61.58	332.18	6.29	-55.28
[NH3+][C@@H](CC(=O)N1CCC(C2=CC=CC=C2Br)C1)C(=O)[O-]	REAL000000136453	0	37	0.0	-32.54	313.71	5.88	-26.66
CCS(=O)(=O)N1CCCC2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C21	REAL000000136456	0	50	0.0	-62.35	390.84	3.72	-58.63
CCS(=O)(=O)N1CCCC2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C21	REAL000000136457	0	48	0.0	-66.30	383.30	3.26	-63.04
CCS(=O)(=O)N1CCCC2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C21	REAL000000136458	0	45	0.0	-38.83	361.07	2.64	-36.19
O=C([O-])C1(C(=O)NC2=CC=C(C3CCCCC3)C=C2)C[NH2+]CCO1	REAL000000136459	0	48	0.0	-49.14	360.72	7.33	-41.81
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C2CCCCC2)C=C1	REAL000000136460	0	46	0.0	-60.66	353.48	6.86	-53.80