0 B5R0.1 CC(C)=CCO T4747 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.1 CCCC(=O)[O-] T1393 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.1 CCOC(N)=O T0051 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.1 CCSC(=N)N T22761 [0,0,0,0,0,0|2,1,0]=3 4 B5R0.1 CNCC(=O)O T6975 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.1 C[C@@H](O)CCO T19538 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.1 C\C=C\C(=O)O T5301 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.1 NCCC(=O)O T0627 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.1 NCCS(=O)O T5225 [0,0,0,0,0,0|4,0,0]=4 9 B5R0.1 NOCC(=O)O T5880 [0,0,0,0,0,0|4,0,0]=4 10 B4R0.1 CC(=O)C=O T19536 [1,0,0,0,0,0|1,0,1]=3 11 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 CC(O)CO T5619 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 CNC(=N)N T21215 [1,0,0,0,0,0|3,0,0]=4 14 B4R0.1 CNC(=N)N T4904 [1,0,0,0,0,0|3,0,0]=4 15 B4R0.1 COC(N)=O T2151 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 CSC(=N)N T22419 [1,0,0,0,0,0|2,1,0]=4 17 B4R0.1 C\N=[N+](\C)[O-] T13565 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 NC(=O)NO T0676 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.1 NCC(=O)O T2O2728 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 NCC(=O)[O-] T4505 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 NCC(=O)[O-] T4512 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 NCC(N)=O T3127 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 NNC(N)=O T1732 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 O=C(O)CO T5985 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 O=C([O-])CS T8530 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.1 O=C([O-])C[O-] T2410 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.1 O=CC(=O)O T16356 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 O=CC(=O)O T4843 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 CSSSC T8034 [1,0,0,0,0,0|2,1,0]=4 30 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|2,0,0]=3 31 B6R0.1 NCC(=O)O[Ru]Cl T6454 [0,1,0,0,0,0|2,0,0]=3 32 B6R0.2 CC(=O)CC(=O)[O-] T4854 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.2 CC(C)=CC(=O)O T5305 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.2 CC(C)CC(=O)O T5609 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.2 CC(C)CC(N)=O T0361 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.2 CC(C)SC(=N)N T23300 [0,1,0,0,0,0|2,1,0]=4 37 B6R0.2 CC(O)CC(=O)O T4947 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.2 CN(C)CC(=O)O T4120 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.2 C[C@@H](O)CC(=O)O T5248 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.3 CC(=O)\C(C)=N\O T2176 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.3 CC(CN)C(=O)O T4887 [0,1,0,0,0,0|3,0,0]=4 43 B6R0.3 CC(CO)C(=O)O T19619 [0,1,0,0,0,0|3,0,0]=4 44 B6R0.3 CCC(=O)C(=O)O T5060 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,1,0,0,0,0|3,0,0]=4 49 B6R0.3 C\C=C(/C)C(=O)O T5542 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.3 NC(CO)C(=O)O T8363 [0,1,0,0,0,0|3,0,0]=4 52 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.3 NCC(N)C(=O)O T4755 [0,1,0,0,0,0|3,0,0]=4 54 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,1,0,0,0,0|3,0,0]=4 55 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,1,0,0,0,0|3,0,0]=4 57 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,1,0,0,0,0|3,0,0]=4 58 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|3,0,0]=4 59 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,1,0,0,0,0|3,0,0]=4 60 B6R0.3 O=C(O)C(=O)CBr T5882 [0,1,0,0,0,0|3,0,0]=4 61 B6R0.4 C#CCCC(=O)O T0580 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.4 C#CCCC(=O)[O-] T13893 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.4 CSCCC(=O)O T5285 [0,1,0,0,0,0|2,0,0]=3 64 B6R0.4 N=C(N)SCCN T7543 [0,1,0,0,0,0|2,1,0]=4 65 B6R0.4 NCCCC(=O)O T0508 [0,1,0,0,0,0|2,0,0]=3 66 B6R0.4 NC\C=C\C(=O)O T23414 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.4 O=C(O)\C=C\CO T23473 [0,1,0,0,0,0|2,0,1]=4 68 B6R1.2 O=C1NCCN1 T0630 [0,0,0,1,0,0|2,0,0]=3 69 B3R0.2 CC(=O)[O-] T8129 [2,0,0,0,0,0|0,0,1]=3 70 B3R0.2 CC(=O)[S-] T22402 [2,0,0,0,0,0|0,1,0]=3 71 B3R0.2 CC(N)=O T7445 [2,0,0,0,0,0|1,0,0]=3 72 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|2,0,0]=4 73 B3R0.2 CS(C)=O T0341 [2,0,0,0,0,0|1,0,0]=3 74 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 75 B3R0.2 O=C([O-])[O-] T3249 [2,0,0,0,0,0|1,0,1]=4 76 B3R0.2 O=C([O-])[O-] T8131 [2,0,0,0,0,0|1,0,1]=4 77 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,1]=3 78 B5R0.3 O=C(O[Na])O[Na] T22426 [1,1,0,0,0,0|2,0,0]=4 79 B5R0.5 CC(=O)C(=O)O T4804 [1,1,0,0,0,0|1,0,1]=4 80 B5R0.5 CC(=O)C(=O)[O-] T7717 [1,1,0,0,0,0|1,0,1]=4 81 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,1,0,0,0,0|1,0,0]=3 82 B5R0.5 C[C@@H](O)C(=O)O T10943 [1,1,0,0,0,0|1,0,0]=3 83 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [1,1,0,0,0,0|1,0,0]=3 84 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,0,2]=4 85 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,1,0,0,0,0|1,0,0]=3 86 B5R0.5 C[C@H](N)C(=O)O TN1003 [1,1,0,0,0,0|1,0,0]=3 87 B5R0.5 C[C@H](O)C(=O)O T4845 [1,1,0,0,0,0|1,0,0]=3 88 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [1,1,0,0,0,0|1,0,0]=3 89 B5R0.5 O=C([O-])C(Cl)Cl T3604 [1,1,0,0,0,0|2,0,0]=4 90 B7R0.2 COC(=O)CC(C)=O T4851 [0,2,0,0,0,0|1,0,1]=4 91 B7R0.2 NCC(O)CC(=O)O T0028 [0,2,0,0,0,0|2,0,0]=4 92 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,2,0,0,0,0|2,0,0]=4 93 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|1,0,0]=3 94 B7R0.5 CCCC(=O)C(=O)O T13484 [0,2,0,0,0,0|1,0,1]=4 95 B7R0.5 CCCC(C)C(=O)O T5685 [0,2,0,0,0,0|1,0,1]=4 96 B7R0.5 CCCC(N)C(=O)O T11054 [0,2,0,0,0,0|2,0,0]=4 97 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|2,0,0]=4 98 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,2,0,0,0,0|2,0,0]=4 99 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,2,0,0,0,0|2,0,0]=4 100 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|2,0,0]=4 101 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,2,0,0,0,0|2,0,0]=4 102 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|2,0,0]=4 103 B7R0.10 COC(=O)[C@@H](N)CS T1547 [0,2,0,0,0,0|2,0,0]=4 104 B7R0.9 CC(=O)OP(=O)([O-])[O-] T5213 [0,2,0,0,0,0|2,0,0]=4 105 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,2,0,0,0,0|2,0,0]=4 106 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,2,0,0,0,0|2,0,0]=4 107 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,2,0,0,0,0|2,0,0]=4 108 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,2,0,0,0,0|2,0,0]=4 110 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,2,0,0,0,0|2,0,0]=4 111 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,2,0,0,0,0|2,0,0]=4 112 B7R0.13 CCC(C)(O)C(=O)O T5550 [0,2,0,0,0,0|2,0,0]=4 113 B7R0.4 NCCCCC(=O)O T5089 [0,2,0,0,0,0|2,0,0]=4 114 B7R0.6 CC(=O)CCC(=O)O T5551 [0,2,0,0,0,0|1,0,1]=4 115 B7R0.6 CC(=O)NCC(=O)O T4822 [0,2,0,0,0,0|1,0,1]=4 116 B7R0.8 C[P@@](=O)(O)CCCN T23368 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.8 NCCOP(=O)(O)O T4881 [0,2,0,0,0,0|2,0,0]=4 118 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|0,0,0]=2 119 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|0,0,1]=3 120 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|0,1,0]=3 121 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|2,0,0]=4 122 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|0,1,0]=3 123 B7R1.4 N[C@H]1CONC1=O T0710 [0,1,0,1,0,0|2,0,0]=4 124 B7R1.18 O=C(O)C1CCN1 T8100 [0,1,0,1,0,0|2,0,0]=4 125 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,1,0,1,0,0|2,0,0]=4 126 B7R1.14 O=S1(=O)CCCN1 T8615 [0,1,0,1,0,0|2,0,0]=4