0 B6R0.3 CC(CN)C(=O)O T4887 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.3 CC(CO)C(=O)O T19619 [0,0,0,0,0,0|1,1,0]=2 2 B6R0.3 CCC(=O)C(=O)O T5060 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,0,0,0,0,0|1,0,0]=1 5 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,0,0,0,0,0|1,0,0]=1 6 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,0,0,0,0,0|2,0,0]=2 7 B6R0.3 C\C=C(/C)C(=O)O T5542 [0,0,0,0,0,0|2,0,2]=4 8 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,0,0,0,0,0|2,0,2]=4 9 B6R0.3 NC(CO)C(=O)O T8363 [0,0,0,0,0,0|0,1,0]=1 10 B6R0.3 NC(CS)C(=O)O T8141 [0,0,0,0,0,0|0,0,0]=0 11 B6R0.3 NCC(N)C(=O)O T4755 [0,0,0,0,0,0|1,0,0]=1 12 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,0,0,0,0,0|1,0,0]=1 13 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,0,0,0,0,0|1,0,0]=1 14 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,0,0,0,0,0|1,0,0]=1 15 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,0,0,0,0,0|0,1,0]=1 16 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,0,0,0,0,0|0,0,0]=0 17 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,0,0,0,0,0|0,1,0]=1 18 B6R0.3 O=C(O)C(=O)CBr T5882 [0,0,0,0,0,0|2,0,1]=3 19 B5R0.1 CCCC(=O)[O-] T1393 [1,0,0,0,0,0|1,0,1]=3 20 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|3,0,0]=4 21 B5R0.1 CNCC(=O)O T6975 [1,0,0,0,0,0|2,0,0]=3 22 B5R0.1 C[C@@H](O)CCO T19538 [1,0,0,0,0,0|1,1,1]=4 23 B5R0.1 C\C=C\C(=O)O T5301 [1,0,0,0,0,0|1,0,2]=4 24 B5R0.1 NCCC(=O)O T0627 [1,0,0,0,0,0|1,0,0]=2 25 B5R0.1 NCCS(=O)O T5225 [1,0,0,0,0,0|2,0,0]=3 26 B5R0.1 NOCC(=O)O T5880 [1,0,0,0,0,0|2,0,0]=3 27 B5R0.3 CCC(C)C=O T5090 [1,0,0,0,0,0|2,0,0]=3 28 B5R0.3 O=CC(O)CO T4918 [1,0,0,0,0,0|1,1,0]=3 29 B5R0.3 OCC(O)CO T4776 [1,0,0,0,0,0|1,1,1]=4 30 B5R0.3 OCC(S)CS T0781 [1,0,0,0,0,0|1,0,1]=3 31 B5R0.5 CC(=O)C(=O)O T4804 [1,0,0,0,0,0|1,0,1]=3 32 B5R0.5 CC(=O)C(=O)[O-] T7717 [1,0,0,0,0,0|1,0,2]=4 33 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,0,0,0,0,0|0,0,0]=1 34 B5R0.5 C[C@@H](O)C(=O)O T10943 [1,0,0,0,0,0|1,0,0]=2 35 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [1,0,0,0,0,0|1,0,1]=3 36 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,0,0,0,0,0|2,0,1]=4 37 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,0,0,0,0,0|0,0,0]=1 38 B5R0.5 C[C@H](N)C(=O)O TN1003 [1,0,0,0,0,0|0,0,0]=1 39 B5R0.5 C[C@H](O)C(=O)O T4845 [1,0,0,0,0,0|1,0,0]=2 40 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [1,0,0,0,0,0|1,0,1]=3 41 B5R0.5 O=C(O)C(=O)O T2O2680 [1,0,0,0,0,0|1,1,1]=4 42 B5R0.5 O=C(O)C(=O)O T5064 [1,0,0,0,0,0|1,1,1]=4 43 B5R0.5 O=C([O-])C(Cl)Cl T3604 [1,0,0,0,0,0|2,0,1]=4 44 B7R0.5 CCCC(=O)C(=O)O T13484 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.5 CCCC(C)C(=O)O T5685 [0,1,0,0,0,0|2,0,0]=3 46 B7R0.5 CCCC(N)C(=O)O T11054 [0,1,0,0,0,0|1,0,0]=2 47 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,1,0,0,0,0|1,0,0]=2 48 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,1,0,0,0,0|1,0,0]=2 49 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,1,0,0,0,0|0,0,0]=1 50 B7R0.5 NC(CCS)C(=O)O T4863 [0,1,0,0,0,0|0,0,0]=1 51 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,1,0,0,0,0|1,0,0]=2 52 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,1,0,0,0,0|0,1,0]=2 53 B7R0.10 COC(=O)[C@@H](N)CS T1547 [0,1,0,0,0,0|0,0,0]=1 54 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,1,0,0,0,0|1,1,1]=4 55 B7R0.10 O[C@H](CS)[C@@H](O)CS T19299 [0,1,0,0,0,0|1,1,1]=4 56 B7R0.13 CCC(C)(O)C(=O)O T5550 [0,1,0,0,0,0|2,0,0]=3 57 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,1,0,0,0,0|1,1,1]=4 58 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,1,0,0,0,0|2,0,1]=4 59 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,1,0,0,0,0|2,0,0]=3 60 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,1,0,0,0,0|1,0,0]=2 61 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,1,0,0,0,0|0,1,0]=2 62 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,1,0,0,0,0|0,1,0]=2 63 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,1,0,0,0,0|0,1,0]=2 64 B7R0.16 NC(C(=O)O)C(=O)O T5244 [0,1,0,0,0,0|0,1,1]=3 65 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,1,0,0|2,0,1]=4 66 B7R1.4 NC1CCSC1=O T5968 [0,0,0,1,0,0|1,1,0]=3 67 B7R1.4 N[C@@H]1CONC1=O T1589 [0,0,0,1,0,0|1,1,0]=3 68 B7R1.4 N[C@H]1CCSC1=O T19393 [0,0,0,1,0,0|1,1,0]=3 69 B7R1.4 N[C@H]1CONC1=O T0710 [0,0,0,1,0,0|1,1,0]=3 70 B7R1.18 O=C(O)C1CCN1 T8100 [0,0,0,1,0,0|1,0,0]=2 71 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,0,0,1,0,0|1,0,0]=2 72 B7R0.2 NCC(O)CC(=O)O T0028 [0,0,0,0,0,1|2,0,0]=3 73 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,0,0,0,0,1|2,0,0]=3 74 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,1]=4 75 B4R0.1 CC(O)CO T5619 [2,0,0,0,0,0|1,0,1]=4 76 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|2,0,0]=4 77 B4R0.1 NCC(=O)O T2O2728 [2,0,0,0,0,0|0,0,0]=2 78 B4R0.1 NCC(=O)[O-] T4505 [2,0,0,0,0,0|0,0,1]=3 79 B4R0.1 NCC(=O)[O-] T4512 [2,0,0,0,0,0|0,0,1]=3 80 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|1,0,0]=3 81 B4R0.1 NNC(N)=O T1732 [2,0,0,0,0,0|2,0,0]=4 82 B4R0.1 O=C(O)CO T5985 [2,0,0,0,0,0|0,1,0]=3 83 B4R0.1 O=C([O-])CS T8530 [2,0,0,0,0,0|0,0,1]=3 84 B4R0.1 O=C([O-])C[O-] T2410 [2,0,0,0,0,0|0,1,1]=4 85 B4R0.1 O=CC(=O)O T16356 [2,0,0,0,0,0|0,1,1]=4 86 B4R0.1 O=CC(=O)O T4843 [2,0,0,0,0,0|0,1,1]=4 87 B6R0.1 COC(=O)CCN T8097 [1,1,0,0,0,0|1,0,0]=3 88 B6R0.2 CC(C)CC(=O)O T5609 [1,1,0,0,0,0|1,0,0]=3 89 B6R0.2 CC(C)CC(N)=O T0361 [1,1,0,0,0,0|2,0,0]=4 90 B6R0.2 CC(O)CC(=O)O T4947 [1,1,0,0,0,0|0,1,0]=3 91 B6R0.2 CN(C)CC(=O)O T4120 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.2 C[C@@H](O)CC(=O)O T5248 [1,1,0,0,0,0|0,1,0]=3 93 B6R0.2 C[C@H](O)CC(=O)O T13979 [1,1,0,0,0,0|0,1,0]=3 94 B6R0.2 O=C(O)CC(=O)O T5291 [1,1,0,0,0,0|0,1,1]=4 95 B6R0.4 C#CCCC(=O)O T0580 [1,1,0,0,0,0|1,0,0]=3 96 B6R0.4 C#CCCC(=O)[O-] T13893 [1,1,0,0,0,0|1,0,1]=4 97 B6R0.4 CSCCC(=O)O T5285 [1,1,0,0,0,0|0,0,0]=2 98 B6R0.4 NCCCC(=O)O T0508 [1,1,0,0,0,0|1,0,0]=3 99 B6R0.4 NC\C=C\C(=O)O T23414 [1,1,0,0,0,0|1,0,1]=4 100 B6R0.4 O=C(O)\C=C\CO T23473 [1,1,0,0,0,0|0,1,1]=4 101 B6R0.4 O=CNCC(=O)O T4741 [1,1,0,0,0,0|0,1,1]=4 102 B6R0.5 NCCP(=O)(O)O T4703 [1,1,0,0,0,0|2,0,0]=4 103 B6R0.5 NCCS(=O)(=O)O T0022 [1,1,0,0,0,0|2,0,0]=4 104 B6R0.5 O=S(=O)([O-])CCS T1414 [1,1,0,0,0,0|1,0,1]=4 105 B6R0.7 CC(C)(N)C(=O)O T4831 [1,1,0,0,0,0|0,0,0]=2 106 B6R0.7 CC(C)(O)C(=O)O T4787 [1,1,0,0,0,0|1,0,0]=3 107 B8R0.2 CCC(C)C(=O)C(=O)O T8264 [0,1,0,0,0,1|2,0,0]=4 108 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,1,0,0,0,1|2,0,0]=4 109 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,1,0,0,0,1|2,0,0]=4 110 B8R0.23 CC(C)C(N)CC(=O)O T5569 [0,1,0,0,0,1|1,0,0]=3 111 B8R0.23 N[C@@H](CC(=O)O)C(=O)O T2O2731 [0,1,0,0,0,1|0,1,1]=4 112 B8R0.23 N[C@H](CC(=O)O)C(=O)O T4885 [0,1,0,0,0,1|0,1,1]=4 113 B8R0.8 CCCCC(O)C(=O)O T5224 [0,2,0,0,0,0|2,0,0]=4 114 B8R0.8 CCCC[C@H](N)C(=O)O T4765 [0,2,0,0,0,0|1,0,0]=3 115 B8R0.8 CSCCC(N)C(=O)O TJO2742 [0,2,0,0,0,0|0,0,0]=2 116 B8R0.8 CSCCC(O)C(=O)[O-] T5082 [0,2,0,0,0,0|1,0,1]=4 117 B8R0.8 CSCC[C@H](N)C(=O)O T4844 [0,2,0,0,0,0|0,0,0]=2 118 B8R0.8 C[Se]CCC(N)C(=O)O T1658 [0,2,0,0,0,0|0,1,0]=3 119 B8R0.8 C[Se]CC[C@H](N)C(=O)O T5372 [0,2,0,0,0,0|0,1,0]=3 120 B8R0.8 NCCC[C@@H](N)C(=O)O T0551 [0,2,0,0,0,0|1,0,0]=3 121 B8R0.8 NCCC[C@H](N)C(=O)O T0737 [0,2,0,0,0,0|1,0,0]=3 122 B8R0.8 NCCC[C@H](N)C(=O)O T2O2701 [0,2,0,0,0,0|1,0,0]=3 123 B8R0.27 CC(C)(S)C(N)C(=O)O T0983L [0,2,0,0,0,0|0,0,0]=2 124 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O T0983 [0,2,0,0,0,0|0,0,0]=2 125 B8R0.18 CCC(C(=O)O)C(=O)O T5279 [0,2,0,0,0,0|2,0,0]=4 126 B8R1.7 O=C(O)C1CSCN1 T0221 [0,1,0,1,0,0|0,0,0]=2 127 B8R1.7 O=C(O)C1CSSC1 T10388 [0,1,0,1,0,0|1,0,0]=3 128 B8R1.7 O=C(O)[C@@H]1CCCN1 T2O2683 [0,1,0,1,0,0|1,0,0]=3 129 B8R1.7 O=C(O)[C@@H]1CCCN1 TN1593 [0,1,0,1,0,0|1,0,0]=3 130 B8R1.7 O=C(O)[C@@H]1CSCN1 T4292 [0,1,0,1,0,0|0,0,0]=2 131 B8R1.7 O=C(O)[C@H]1CCCN1 T5302 [0,1,0,1,0,0|1,0,0]=3 132 B8R1.78 NC1(C(=O)O)CCC1 T22542 [0,1,0,1,0,0|1,0,0]=3 133 B8R1.50 N[C@H]1CCN(O)C1=O T23298 [0,1,0,1,0,0|1,0,0]=3 134 B8R0.9 C=CC(N)CCC(=O)O T0128 [0,0,0,0,0,2|1,0,1]=4