0 B7R0.5 CCCC(=O)C(=O)O T13484 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.5 CCCC(C)C(=O)O T5685 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.5 CCCC(N)C(=O)O T11054 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.5 NC(CCS)C(=O)O T4863 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.1 COC(=O)CCN T8097 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.3 CC(=O)\C(C)=N\O T2176 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.3 CCC(=O)C(=O)O T5060 [1,0,0,0,0,0|1,0,0]=2 12 B6R0.3 CCC(O)C(=O)[O-] T4738 [1,0,0,0,0,0|1,0,2]=4 13 B6R0.3 CC[C@@H](N)C(=O)O T19302 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.3 CC[C@H](N)C(=O)O T5306 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.3 C\C=C(/C)C(=O)O T5542 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.3 C\C=C(\C)C(=O)O T3328 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.3 O=C(O)C(=O)CBr T5882 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.4 CSCCC(=O)O T5285 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.4 NCCCC(=O)O T0508 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 NC\C=C\C(=O)O T23414 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.4 O=C(O)\C=C\CO T23473 [1,0,0,0,0,0|2,0,1]=4 22 B8R0.2 CCC(C)C(=O)C(=O)O T8264 [0,1,0,0,0,0|1,0,0]=2 23 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,1,0,0,0,0|2,0,1]=4 24 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.8 CCCCC(O)C(=O)O T5224 [0,1,0,0,0,0|1,0,2]=4 26 B8R0.8 CCCC[C@H](N)C(=O)O T4765 [0,1,0,0,0,0|2,0,1]=4 27 B8R0.8 CSCCC(N)C(=O)O TJO2742 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.8 CSCCC(O)C(=O)[O-] T5082 [0,1,0,0,0,0|1,0,2]=4 29 B8R0.8 CSCC[C@H](N)C(=O)O T4844 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.8 C[Se]CCC(N)C(=O)O T1658 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.8 C[Se]CC[C@H](N)C(=O)O T5372 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.8 NCCC[C@@H](N)C(=O)O T0551 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.8 NCCC[C@H](N)C(=O)O T0737 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.8 NCCC[C@H](N)C(=O)O T2O2701 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,1,0,0,0,0|1,0,0]=2 36 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.23 CC(C)C[C@H](O)C(=O)O T5294 [0,1,0,0,0,0|1,0,2]=4 39 B8R0.23 O=C(O)CC(=O)C(=O)O T4862 [0,1,0,0,0,0|2,0,1]=4 40 B8R1.7 O=C(O)[C@@H]1CCCN1 T2O2683 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.7 O=C(O)[C@@H]1CCCN1 TN1593 [0,0,0,1,0,0|2,0,1]=4 42 B8R1.7 O=C(O)[C@H]1CCCN1 T5302 [0,0,0,1,0,0|2,0,1]=4 43 B8R1.78 NC1(C(=O)O)CCC1 T22542 [0,0,0,1,0,0|2,0,1]=4 44 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,0,0,0,0,1|2,0,0]=3 45 B8R0.5 CCOC(=O)CC(=O)[O-] T22328 [0,0,0,0,0,1|2,0,0]=3 46 B5R0.1 CC(C)=CCO T4747 [2,0,0,0,0,0|2,0,0]=4 47 B5R0.1 CCCC(=O)[O-] T1393 [2,0,0,0,0,0|0,0,1]=3 48 B5R0.1 CCOC(N)=O T0051 [2,0,0,0,0,0|2,0,0]=4 49 B5R0.1 CNCC(=O)O T6975 [2,0,0,0,0,0|1,0,1]=4 50 B5R0.1 C\C=C\C(=O)O T5301 [2,0,0,0,0,0|1,0,1]=4 51 B5R0.1 NCCC(=O)O T0627 [2,0,0,0,0,0|1,0,1]=4 52 B5R0.3 CCC(C)C=O T5090 [2,0,0,0,0,0|1,0,1]=4 53 B5R0.5 CC(=O)C(=O)O T4804 [2,0,0,0,0,0|1,0,0]=3 54 B5R0.5 CC(=O)C(=O)[O-] T7717 [2,0,0,0,0,0|1,0,0]=3 55 B5R0.5 O=C(O)C(=O)O T2O2680 [2,0,0,0,0,0|2,0,0]=4 56 B5R0.5 O=C(O)C(=O)O T5064 [2,0,0,0,0,0|2,0,0]=4 57 B7R0.2 COC(=O)CC(C)=O T4851 [1,1,0,0,0,0|1,0,1]=4 58 B7R0.3 COC(=O)CCCN T22364 [1,1,0,0,0,0|1,0,0]=3 59 B7R0.10 COC(=O)[C@@H](N)CS T1547 [1,1,0,0,0,0|2,0,0]=4 60 B7R0.16 CC(C)C(=O)C(=O)O T5232 [1,1,0,0,0,0|1,0,0]=3 61 B7R0.4 NCCCCC(=O)O T5089 [1,1,0,0,0,0|1,0,1]=4 62 B9R0.7 O=C(O)CCC(=O)C(=O)O T5980 [0,2,0,0,0,0|1,0,1]=4 63 B9R0.7 O=C(O)CCC(=O)C(=O)[O-] T4920 [0,2,0,0,0,0|1,0,1]=4 64 B7R1.3 O=C1CCCCO1 T4821 [1,0,0,1,0,0|1,0,0]=3 65 B7R1.4 C=C1CCOC1=O T5320 [1,0,0,1,0,0|1,0,1]=4 66 B9R1.6 O=C(O)C1=CCCNC1 T7557 [0,1,0,1,0,0|2,0,0]=4 67 B9R1.6 O=C(O)C1=CCCNC1 TN1717 [0,1,0,1,0,0|2,0,0]=4 68 B9R1.6 O=C(O)C1=CCNCC1 T11684 [0,1,0,1,0,0|2,0,0]=4