0 B5R0.3 CCC(C)C=O M19674 [0,0,0,0,0,0|0,0,0]=0 1 B5R0.3 O=CC(O)CO M19681 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.3 OCC(O)CO M19631 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.3 OCC(S)CS M15209 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 CC(=O)NO M14966 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.1 CC(C)CO M20289 [1,0,0,0,0,0|0,0,2]=3 6 B4R0.1 CC(O)CO M20276 [1,0,0,0,0,0|1,0,1]=3 7 B4R0.1 CCC(=O)O M19664 [1,0,0,0,0,0|1,0,1]=3 8 B4R0.1 COC(N)=O M15223 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 NC(=O)CI M23607 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 NCC(=O)O M18816 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 NCC(=O)[O-] M18043 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 NCC(=O)[O-] M18204 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 NCC(N)=O M12544 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 O=C(O)CO M20606 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 O=C([O-])CO M16838 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 O=C([O-])CS M22100 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 O=CC(=O)O M19632 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.2 C=CCSC M28472 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.2 CCCCO M19029 [1,0,0,0,0,0|0,0,2]=3 20 B4R0.2 CCNCC M24671 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.2 COCCO M19726 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.2 N#CCCN M26531 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.2 NCCCN M19709 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.2 OCCCO M28314 [1,0,0,0,0,0|1,0,2]=4 25 B6R0.3 CC(=O)\C(C)=N\O M15109 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.3 CC(CN)C(=O)O M19753 [0,1,0,0,0,0|1,0,0]=2 27 B6R0.3 CCC(=O)C(=O)O M19854 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.3 CCC(O)C(=O)[O-] M19761 [0,1,0,0,0,0|1,0,0]=2 29 B6R0.3 CC[C@@H](N)C(=O)O M27073 [0,1,0,0,0,0|1,0,0]=2 30 B6R0.3 CC[C@H](N)C(=O)O M20001 [0,1,0,0,0,0|1,0,0]=2 31 B6R0.3 CN(N=O)C(N)=O M19334 [0,1,0,0,0,0|3,0,0]=4 32 B6R0.3 C[C@@H](CN)C(=O)O M20747 [0,1,0,0,0,0|1,0,0]=2 33 B6R0.3 C[C@@H](CN)C(=O)O M20765 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.3 C\C=C(/C)C(=O)O M20293 [0,1,0,0,0,0|0,0,2]=3 35 B6R0.3 C\C=C(\C)C(=O)O M18821 [0,1,0,0,0,0|0,0,2]=3 36 B6R0.3 NC(CO)C(=O)O M18819 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.3 NC(CO)C(=O)O M21581 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.3 NC(CS)C(=O)O M18739 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.3 NC(CS)C(=O)O M21191 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 NCC(N)C(=O)O M19732 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,1,0,0,0,0|2,0,0]=3 43 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.3 N[C@@H](CS)C(=O)O M24719 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.3 N[C@H](CS)C(=O)O M26137 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.3 O=C(O)C(=O)CBr M20515 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.8 C#CC(C)(O)CC M19486 [0,1,0,0,0,0|1,0,1]=3 50 B6R0.9 CCN(CC)N=O M28040 [0,1,0,0,0,0|2,0,0]=3 51 B6R1.2 CN1CCCC1 M21557 [0,0,0,1,0,0|2,0,1]=4 52 B3R0.1 NCCO M19560 [2,0,0,0,0,0|1,0,1]=4 53 B3R0.1 NCCO M27552 [2,0,0,0,0,0|1,0,1]=4 54 B3R0.1 NCCS M12233 [2,0,0,0,0,0|1,1,0]=4 55 B3R0.1 NCCS M15246 [2,0,0,0,0,0|1,1,0]=4 56 B3R0.2 CC(=O)[O-] M21175 [2,0,0,0,0,0|1,0,1]=4 57 B3R0.2 CC(=O)[O-] M23441 [2,0,0,0,0,0|1,0,1]=4 58 B3R0.2 CC(=O)[S-] M27572 [2,0,0,0,0,0|1,0,1]=4 59 B3R0.2 CC(N)=O M20887 [2,0,0,0,0,0|1,0,1]=4 60 B3R0.2 CN(C)C M19642 [2,0,0,0,0,0|1,0,1]=4 61 B3R0.2 CS(C)=O M15586 [2,0,0,0,0,0|1,0,0]=3 62 B5R0.1 CC(C)=CCO M19629 [1,1,0,0,0,0|0,0,2]=4 63 B5R0.1 CC(C)\C=N\O M19919 [1,1,0,0,0,0|0,0,1]=3 64 B5R0.1 CCCC(=O)O M19749 [1,1,0,0,0,0|1,0,1]=4 65 B5R0.1 CCCC(=O)[O-] M12232 [1,1,0,0,0,0|1,0,1]=4 66 B5R0.1 CCOC(N)=O M14805 [1,1,0,0,0,0|1,0,1]=4 67 B5R0.1 CNCC(=O)O M17800 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.1 C[C@H](O)CCO M23286 [1,1,0,0,0,0|0,0,1]=3 69 B5R0.1 NCCC(=O)O M10320 [1,1,0,0,0,0|1,0,1]=4 70 B5R0.1 NCCS(=O)O M20061 [1,1,0,0,0,0|2,0,0]=4 71 B5R0.4 CCC(C)(C)O M19505 [1,1,0,0,0,0|0,0,1]=3 72 B5R0.4 COS(C)(=O)=O M29006 [1,1,0,0,0,0|2,0,0]=4 73 B5R0.5 C=C(C)C(N)=O M29491 [1,1,0,0,0,0|0,0,2]=4 74 B5R0.5 CC(=O)C(=O)O M19559 [1,1,0,0,0,0|1,0,1]=4 75 B5R0.5 CC(=O)C(=O)[O-] M14821 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.5 CC(=O)C(=O)[O-] M20910 [1,1,0,0,0,0|1,0,1]=4 77 B5R0.5 CC(=O)C(C)=O M19605 [1,1,0,0,0,0|0,0,2]=4 78 B5R0.5 CC(C)C(=O)O M19754 [1,1,0,0,0,0|0,0,0]=2 79 B5R0.5 CC(N)C(=O)O M18817 [1,1,0,0,0,0|1,0,0]=3 80 B5R0.5 CC(O)C(=O)[O-] M28339 [1,1,0,0,0,0|1,0,0]=3 81 B5R0.5 CC(O)C(C)O M27050 [1,1,0,0,0,0|0,0,1]=3 82 B5R0.5 C[C@@H](N)C(=O)O M19597 [1,1,0,0,0,0|1,0,0]=3 83 B5R0.5 C[C@@H](O)C(=O)O M23238 [1,1,0,0,0,0|1,0,0]=3 84 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [1,1,0,0,0,0|1,0,0]=3 85 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [1,1,0,0,0,0|0,0,1]=3 86 B5R0.5 C[C@H](O)C(=O)O M19665 [1,1,0,0,0,0|1,0,0]=3 87 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [1,1,0,0,0,0|1,0,0]=3 88 B5R0.5 O=C([O-])C(Cl)Cl M18240 [1,1,0,0,0,0|2,0,0]=4 89 B5R0.2 CCCSSC M28231 [1,1,0,0,0,0|1,1,0]=4 90 B5R0.2 NCCCCN M19711 [1,1,0,0,0,0|1,0,1]=4 91 B7R0.2 NCC(O)CC(=O)O M16625 [0,2,0,0,0,0|2,0,0]=4 92 B7R0.5 C#CCC(N)C(=O)O M22868 [0,2,0,0,0,0|1,0,1]=4 93 B7R0.5 C=CCC(C)C(=O)O M21378 [0,2,0,0,0,0|0,0,1]=3 94 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [0,2,0,0,0,0|1,0,1]=4 95 B7R0.5 CCCC(C)C(=O)O M20371 [0,2,0,0,0,0|0,0,0]=2 96 B7R0.5 CCCC(N)C(=O)O M26165 [0,2,0,0,0,0|1,0,0]=3 97 B7R0.5 CCC[C@H](N)C(=O)O M19655 [0,2,0,0,0,0|1,0,0]=3 98 B7R0.5 CCOC(=O)C(C)=O M21386 [0,2,0,0,0,0|1,0,1]=4 99 B7R0.5 CC\C=C(/C)C(=O)O M21395 [0,2,0,0,0,0|0,0,1]=3 100 B7R0.5 CNC[C@H](N)C(=O)O M23698 [0,2,0,0,0,0|1,0,0]=3 101 B7R0.5 CSC[C@H](N)C(=O)O M21402 [0,2,0,0,0,0|1,0,0]=3 102 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [0,2,0,0,0,0|1,0,1]=4 104 B7R0.5 NC(CCS)C(=O)O M19720 [0,2,0,0,0,0|1,0,0]=3 105 B7R0.5 NCC[C@H](N)C(=O)O M20932 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [0,2,0,0,0,0|1,0,0]=3 107 B7R0.10 COC(=O)[C@@H](N)CS M12873 [0,2,0,0,0,0|2,0,0]=4 108 B7R0.13 CCC(C)(O)C(=O)O M20265 [0,2,0,0,0,0|0,0,0]=2 109 B7R0.15 CCC(CC)C(=O)O M21368 [0,2,0,0,0,0|0,0,0]=2 110 B7R0.15 CCN(CC)C(=S)[S-] M20541 [0,2,0,0,0,0|1,1,0]=4 111 B7R0.15 CCN(CC)C(=S)[S-] M23520 [0,2,0,0,0,0|1,1,0]=4 112 B7R0.16 CC(C(=O)O)C(=O)O M19615 [0,2,0,0,0,0|1,0,1]=4 113 B7R0.16 CC(C)C(=O)C(=O)O M19994 [0,2,0,0,0,0|1,0,1]=4 114 B7R0.16 CC(C)C(N)C(=O)O M19036 [0,2,0,0,0,0|1,0,0]=3 115 B7R0.16 CC(C)C(O)C(=O)O M19995 [0,2,0,0,0,0|1,0,0]=3 116 B7R0.16 CC(C)[C@@H](N)C(=O)O M24654 [0,2,0,0,0,0|1,0,0]=3 117 B7R0.16 CC(C)[C@H](N)C(=O)O M24486 [0,2,0,0,0,0|1,0,0]=3 118 B7R0.16 CC(O)C(N)C(=O)O M19037 [0,2,0,0,0,0|1,0,0]=3 119 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [0,2,0,0,0,0|1,0,0]=3 120 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [0,2,0,0,0,0|1,0,0]=3 121 B5R1.3 ClCC1CO1 M12141 [1,0,0,1,0,0|1,0,1]=4 122 B5R1.3 ClCC1CO1 M19169 [1,0,0,1,0,0|1,0,1]=4 123 B5R1.3 N#CC1CC1 M14988 [1,0,0,1,0,0|1,0,1]=4 124 B5R1.1 C1=COCC1 M10663 [1,0,0,1,0,0|0,0,2]=4 125 B5R1.1 C1CCNC1 M20242 [1,0,0,1,0,0|1,0,1]=4 126 B7R1.2 CC1=CCC(=O)O1 M21296 [0,1,0,1,0,0|0,0,2]=4 127 B7R1.2 O=C1CCC(=O)O1 M27015 [0,1,0,1,0,0|1,0,1]=4 128 B7R1.4 C=C1CCOC1=O M20080 [0,1,0,1,0,0|0,0,2]=4 129 B7R1.4 CC1OCCC1=O M21390 [0,1,0,1,0,0|0,0,0]=2 130 B7R1.4 CN1CCCC1=O M28477 [0,1,0,1,0,0|1,0,0]=3 131 B7R1.4 NC1CCSC1=O M20597 [0,1,0,1,0,0|1,0,0]=3 132 B7R1.4 NC1CONC1=O M14151 [0,1,0,1,0,0|2,0,0]=4 133 B7R1.4 NN1CCOC1=O M28617 [0,1,0,1,0,0|2,0,0]=4 134 B7R1.4 N[C@@H]1CONC1=O M15615 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.18 O=C(O)C1CCN1 M21404 [0,1,0,1,0,0|1,0,0]=3 136 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [0,1,0,1,0,0|1,0,0]=3 137 B7R1.19 NC1(C(=O)O)CC1 M19578 [0,1,0,1,0,0|1,0,0]=3