0 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,0,0,0,0,0|0,0,0]=0 4 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,0,0,0,0,0|1,0,0]=1 6 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.16 NC(C(=O)O)C(=O)O T5244 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.2 CC(=O)CC(=O)[O-] T4854 [1,0,0,0,0,0|1,0,2]=4 9 B6R0.2 CC(C)=CC(=O)O T5305 [1,0,0,0,0,0|0,0,2]=3 10 B6R0.2 CC(C)CC(=O)O T5609 [1,0,0,0,0,0|0,0,0]=1 11 B6R0.2 CC(C)CC(N)=O T0361 [1,0,0,0,0,0|1,0,0]=2 12 B6R0.2 CC(C)SC(=N)N T23300 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.2 CC(O)CC(=O)O T4947 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.2 CN(C)CC(=O)O T4120 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.2 C[C@@H](O)CC(=O)O T5248 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.2 C[C@H](O)CC(=O)O T13979 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.2 O=C(O)CC(=O)O T5291 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.3 CC(CN)C(=O)O T4887 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.3 CC(CO)C(=O)O T19619 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.3 CCC(=O)C(=O)O T5060 [1,0,0,0,0,0|1,0,1]=3 21 B6R0.3 CCC(O)C(=O)[O-] T4738 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.3 CC[C@@H](N)C(=O)O T19302 [1,0,0,0,0,0|0,0,0]=1 23 B6R0.3 CC[C@H](N)C(=O)O T5306 [1,0,0,0,0,0|0,0,0]=1 24 B6R0.3 C[C@@H](CN)C(=O)O T7357 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.3 C\C=C(/C)C(=O)O T5542 [1,0,0,0,0,0|1,0,2]=4 26 B6R0.3 C\C=C(\C)C(=O)O T3328 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.3 NC(CO)C(=O)O T8363 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.3 NC(CS)C(=O)O T8141 [1,0,0,0,0,0|1,0,0]=2 29 B6R0.3 NCC(N)C(=O)O T4755 [1,0,0,0,0,0|1,0,0]=2 30 B6R0.3 NC[C@H](N)C(=O)O T5978 [1,0,0,0,0,0|1,0,0]=2 31 B6R0.3 NC[C@H](N)C(=O)O T7335 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [1,0,0,0,0,0|1,0,0]=2 33 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [1,0,0,0,0,0|1,0,0]=2 34 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [1,0,0,0,0,0|1,0,0]=2 35 B6R0.3 N[C@H](CO)C(=O)O T8394 [1,0,0,0,0,0|1,0,0]=2 36 B6R0.3 O=C(O)C(=O)CBr T5882 [1,0,0,0,0,0|2,0,1]=4 37 B8R0.2 CCC(C)C(=O)C(=O)O T8264 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,1,0,0,0,0|0,0,0]=1 39 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,1,0,0,0,0|0,0,0]=1 40 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO T5216 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.27 CC(C)(S)C(N)C(=O)O T0983L [0,1,0,0,0,0|0,0,0]=1 42 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O T0983 [0,1,0,0,0,0|0,0,0]=1 43 B8R0.23 CC(=O)N[C@@H](C)C(=O)O T4839 [0,0,0,0,0,1|2,0,1]=4 44 B8R0.23 CC(C)C(N)CC(=O)O T5569 [0,0,0,0,0,1|0,0,0]=1 45 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,0,0,0,0,1|1,0,1]=3 46 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,0,0,0,0,1|0,0,0]=1 47 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,0,0,0,0,1|0,0,0]=1 48 B8R0.23 CC(C)C[C@H](O)C(=O)O T5294 [0,0,0,0,0,1|1,0,0]=2 49 B8R0.23 NC(=O)C[C@H](N)C(=O)O T2O2774 [0,0,0,0,0,1|2,0,1]=4 50 B8R0.23 NC(=O)C[C@H](N)C(=O)O T8392 [0,0,0,0,0,1|2,0,1]=4 51 B8R0.23 N[C@@H](CC(=O)O)C(=O)O T2O2731 [0,0,0,0,0,1|2,0,1]=4 52 B8R0.23 N[C@H](CC(=O)O)C(=O)O T4885 [0,0,0,0,0,1|2,0,1]=4 53 B5R0.1 CC(C)\C=N\O T4930 [2,0,0,0,0,0|1,0,1]=4 54 B5R0.1 CCCC(=O)[O-] T1393 [2,0,0,0,0,0|0,0,1]=3 55 B5R0.1 CCOC(N)=O T0051 [2,0,0,0,0,0|2,0,0]=4 56 B5R0.1 CNCC(=O)O T6975 [2,0,0,0,0,0|1,0,0]=3 57 B5R0.1 C[C@@H](O)CCO T19538 [2,0,0,0,0,0|1,0,1]=4 58 B5R0.1 C\C=C\C(=O)O T5301 [2,0,0,0,0,0|0,0,2]=4 59 B5R0.1 NCCC(=O)O T0627 [2,0,0,0,0,0|1,0,0]=3 60 B5R0.1 NCCS(=O)O T5225 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.1 NOCC(=O)O T5880 [2,0,0,0,0,0|2,0,0]=4 62 B5R0.3 CCC(C)C=O T5090 [2,0,0,0,0,0|1,0,0]=3 63 B5R0.3 O=CC(O)CO T4918 [2,0,0,0,0,0|2,0,0]=4 64 B5R0.5 CC(=O)C(=O)O T4804 [2,0,0,0,0,0|1,0,1]=4 65 B5R0.5 C[C@@H](N)C(=O)O T4811 [2,0,0,0,0,0|0,0,0]=2 66 B5R0.5 C[C@@H](O)C(=O)O T10943 [2,0,0,0,0,0|1,0,0]=3 67 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [2,0,0,0,0,0|1,0,1]=4 68 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.5 C[C@H](N)C(=O)O TJO2729 [2,0,0,0,0,0|0,0,0]=2 70 B5R0.5 C[C@H](N)C(=O)O TN1003 [2,0,0,0,0,0|0,0,0]=2 71 B5R0.5 C[C@H](O)C(=O)O T4845 [2,0,0,0,0,0|1,0,0]=3 72 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [2,0,0,0,0,0|1,0,1]=4 73 B7R0.2 CC(=O)CC(=O)O[Na] T13528 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.2 CC(C)C[C@H](N)CO T5652 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.2 COC(=O)CC(C)=O T4851 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.2 NCC(O)CC(=O)O T0028 [1,1,0,0,0,0|1,0,0]=3 77 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [1,1,0,0,0,0|1,0,0]=3 78 B7R0.9 CC(C)(O)CC(=O)O T0613 [1,1,0,0,0,0|0,0,0]=2 79 B7R0.9 CC(O)CC(C)(C)O T0763 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.9 C[N+](C)(C)CC(=O)O T0019 [1,1,0,0,0,0|1,0,0]=3 81 B7R0.9 C[N+](C)(C)CC(=O)[O-] T3243 [1,1,0,0,0,0|1,0,1]=4 82 B7R0.5 CCCC(=O)C(=O)O T13484 [1,1,0,0,0,0|1,0,1]=4 83 B7R0.5 CCCC(C)C(=O)O T5685 [1,1,0,0,0,0|1,0,0]=3 84 B7R0.5 CCCC(N)C(=O)O T11054 [1,1,0,0,0,0|0,0,0]=2 85 B7R0.5 CCC[C@H](N)C(=O)O T4788 [1,1,0,0,0,0|0,0,0]=2 86 B7R0.5 CNC[C@H](N)C(=O)O T22911 [1,1,0,0,0,0|0,0,0]=2 87 B7R0.5 CSC[C@H](N)C(=O)O T8072 [1,1,0,0,0,0|0,0,0]=2 88 B7R0.5 NC(CCS)C(=O)O T4863 [1,1,0,0,0,0|0,0,0]=2 89 B7R0.5 NCC[C@H](N)C(=O)O T7595 [1,1,0,0,0,0|0,0,0]=2 90 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [1,1,0,0,0,0|0,0,0]=2 91 B7R0.10 COC(=O)[C@@H](N)CS T1547 [1,1,0,0,0,0|1,0,0]=3 92 B7R0.13 CCC(C)(O)C(=O)O T5550 [1,1,0,0,0,0|1,0,0]=3 93 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O T7448 [0,1,0,0,0,1|1,0,0]=3 94 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O T2P2919 [0,1,0,0,0,1|1,0,0]=3 95 B9R0.27 O=C(CO)[C@@H](O)[C@H](O)CO TQ0190 [0,2,0,0,0,0|2,0,0]=4 96 B9R0.29 CCC(C)C(CC)C(N)=O T17215 [0,2,0,0,0,0|2,0,0]=4 97 B7R1.4 C=C1CCOC1=O T5320 [1,0,0,1,0,0|1,0,1]=4 98 B7R1.4 NC1CCSC1=O T5968 [1,0,0,1,0,0|0,1,0]=3 99 B7R1.4 N[C@@H]1CONC1=O T1589 [1,0,0,1,0,0|2,0,0]=4 100 B7R1.4 N[C@H]1CCSC1=O T19393 [1,0,0,1,0,0|0,1,0]=3 101 B7R1.4 N[C@H]1CONC1=O T0710 [1,0,0,1,0,0|2,0,0]=4 102 B7R1.18 O=C(O)C1CCN1 T8100 [1,0,0,1,0,0|0,0,0]=2 103 B7R1.19 NC1(C(=O)O)CC1 T4752 [1,0,0,1,0,0|0,0,0]=2 104 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 T2A2476 [0,0,0,1,0,1|1,0,0]=3 105 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 T4712 [0,0,0,1,0,1|1,0,0]=3 106 B9R1.38 CC1(C)OC(=O)NC1=O T1234 [0,0,0,1,0,1|1,0,1]=4 107 B9R1.138 CC1(C)COC(=O)[C@@H]1O T4828 [0,1,0,1,0,0|1,0,0]=3 108 B7R0.6 CC(=O)CCC(=O)O T5551 [1,0,0,0,0,1|1,0,1]=4 109 B7R0.6 CC(=O)NCC(=O)O T4822 [1,0,0,0,0,1|1,0,1]=4 110 B9R0.7 CC(=O)OC[C@H](N)C(=O)O T4722 [0,0,0,0,0,2|1,0,1]=4 111 B9R0.7 CC(=O)OC[C@H](N)C(=O)O T8095 [0,0,0,0,0,2|1,0,1]=4 112 B9R0.7 CS(=O)CCC(N)C(=O)O T19418 [0,0,0,0,0,2|2,0,0]=4 113 B9R0.7 CS(=O)CC[C@@H](N)C(=O)O T19264 [0,0,0,0,0,2|2,0,0]=4 114 B9R0.7 CS(=O)CC[C@H](N)C(=O)O T19397 [0,0,0,0,0,2|2,0,0]=4 115 B9R0.7 C[S+](C)CCC(N)C(=O)O T7908 [0,0,0,0,0,2|1,0,0]=3