0 B5R0.5 C=C(C)C(N)=O M29491 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.5 CC(=O)C(=O)O M19559 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.5 CC(=O)C(=O)[O-] M14821 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.5 CC(=O)C(=O)[O-] M20910 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.5 CC(=O)C(C)=O M19605 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.5 CC(C)C(=O)O M19754 [0,0,0,0,0,0|1,0,0]=1 6 B5R0.5 CC(N)C(=O)O M18817 [0,0,0,0,0,0|0,0,0]=0 7 B5R0.5 CC(O)C(=O)[O-] M28339 [0,0,0,0,0,0|1,0,1]=2 8 B5R0.5 CC(O)C(C)O M27050 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.5 C[C@@H](N)C(=O)O M19597 [0,0,0,0,0,0|0,0,0]=0 10 B5R0.5 C[C@@H](O)C(=O)O M23238 [0,0,0,0,0,0|1,0,0]=1 11 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [0,0,0,0,0,0|1,0,1]=2 12 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.5 C[C@H](O)C(=O)O M19665 [0,0,0,0,0,0|1,0,0]=1 14 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [0,0,0,0,0,0|1,0,1]=2 15 B5R0.5 NC(=O)C(=O)[O-] M22595 [0,0,0,0,0,0|1,0,2]=3 16 B5R0.5 O=C(O)C(=O)O M18023 [0,0,0,0,0,0|2,0,1]=3 17 B5R0.5 O=C(O)C(=O)O M19862 [0,0,0,0,0,0|2,0,1]=3 18 B5R0.5 O=C([O-])C(Cl)Cl M18240 [0,0,0,0,0,0|2,0,1]=3 19 B4R0.1 C=CC(=O)O M19691 [1,0,0,0,0,0|0,0,2]=3 20 B4R0.1 C=CC(N)=O M20290 [1,0,0,0,0,0|1,0,2]=4 21 B4R0.1 CC(=O)NO M14966 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 CC(C)CO M20289 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.1 CC(O)CO M20276 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 CCC(=O)O M19664 [1,0,0,0,0,0|0,0,0]=1 25 B4R0.1 CNC(=N)N M19576 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.1 COC(N)=O M15223 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.1 NC(=O)CI M23607 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 NC(=O)NO M11135 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 NCC(=O)O M18816 [1,0,0,0,0,0|0,0,0]=1 30 B4R0.1 NCC(=O)[O-] M18043 [1,0,0,0,0,0|0,0,1]=2 31 B4R0.1 NCC(=O)[O-] M18204 [1,0,0,0,0,0|0,0,1]=2 32 B4R0.1 NCC(N)=O M12544 [1,0,0,0,0,0|1,0,0]=2 33 B4R0.1 NN=C(N)N M13039 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.1 NNC(N)=O M15050 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.1 O=C(O)CO M20606 [1,0,0,0,0,0|1,0,0]=2 36 B4R0.1 O=C([O-])CO M16838 [1,0,0,0,0,0|1,0,1]=3 37 B4R0.1 O=C([O-])CS M22100 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.1 O=CC(=O)O M19632 [1,0,0,0,0,0|1,0,1]=3 39 B6R0.3 CC(=O)\C(C)=N\O M15109 [0,1,0,0,0,0|1,0,2]=4 40 B6R0.3 CC(CN)C(=O)O M19753 [0,1,0,0,0,0|0,0,0]=1 41 B6R0.3 CCC(=O)C(=O)O M19854 [0,1,0,0,0,0|1,0,1]=3 42 B6R0.3 CCC(O)C(=O)[O-] M19761 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.3 CC[C@@H](N)C(=O)O M27073 [0,1,0,0,0,0|0,0,0]=1 44 B6R0.3 CC[C@H](N)C(=O)O M20001 [0,1,0,0,0,0|0,0,0]=1 45 B6R0.3 CN(N=O)C(N)=O M19334 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.3 C[C@@H](CN)C(=O)O M20747 [0,1,0,0,0,0|0,0,0]=1 47 B6R0.3 C[C@@H](CN)C(=O)O M20765 [0,1,0,0,0,0|0,0,0]=1 48 B6R0.3 C\C=C(/C)C(=O)O M20293 [0,1,0,0,0,0|1,0,1]=3 49 B6R0.3 C\C=C(\C)C(=O)O M18821 [0,1,0,0,0,0|1,0,1]=3 50 B6R0.3 NC(CO)C(=O)O M18819 [0,1,0,0,0,0|0,0,0]=1 51 B6R0.3 NC(CO)C(=O)O M21581 [0,1,0,0,0,0|0,0,0]=1 52 B6R0.3 NC(CS)C(=O)O M18739 [0,1,0,0,0,0|0,0,0]=1 53 B6R0.3 NC(CS)C(=O)O M21191 [0,1,0,0,0,0|0,0,0]=1 54 B6R0.3 NCC(N)C(=O)O M19732 [0,1,0,0,0,0|0,0,0]=1 55 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,1,0,0,0,0|0,0,0]=1 56 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,1,0,0,0,0|0,0,0]=1 57 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [0,1,0,0,0,0|0,0,0]=1 58 B6R0.3 N[C@@H](CS)C(=O)O M24719 [0,1,0,0,0,0|0,0,0]=1 59 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [0,1,0,0,0,0|0,0,0]=1 60 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,1,0,0,0,0|0,0,0]=1 61 B6R0.3 N[C@H](CS)C(=O)O M26137 [0,1,0,0,0,0|0,0,0]=1 62 B6R0.3 O=C(O)C(=O)CBr M20515 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.7 CC(C)(N)C(=O)O M19646 [0,1,0,0,0,0|0,0,0]=1 64 B6R0.7 CC(C)(O)C(=O)O M19643 [0,1,0,0,0,0|1,0,0]=2 65 B6R0.7 O=C(O)P(=O)(O)O M28595 [0,1,0,0,0,0|3,0,0]=4 66 B6R0.2 CC(=O)CC(=O)[O-] M19764 [0,0,0,0,0,1|1,0,2]=4 67 B6R0.2 CC(=O)CC(=O)[O-] M24625 [0,0,0,0,0,1|1,0,2]=4 68 B6R0.2 CC(=O)CC(C)C M20232 [0,0,0,0,0,1|2,0,0]=3 69 B6R0.2 CC(C)=CC(=O)O M19993 [0,0,0,0,0,1|1,0,1]=3 70 B6R0.2 CC(C)CC(=O)O M20269 [0,0,0,0,0,1|1,0,0]=2 71 B6R0.2 CC(C)CC(N)=O M14938 [0,0,0,0,0,1|2,0,0]=3 72 B6R0.2 CC(N)CC(=O)O M24529 [0,0,0,0,0,1|0,0,0]=1 73 B6R0.2 CC(O)CC(=O)O M19752 [0,0,0,0,0,1|1,0,0]=2 74 B6R0.2 CN(C)CC(=O)O M17822 [0,0,0,0,0,1|2,0,0]=3 75 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,0,0,0,0,1|1,0,0]=2 76 B6R0.2 C[C@H](O)CC(=O)O M26587 [0,0,0,0,0,1|1,0,0]=2 77 B6R0.2 O=C(O)CC(=O)O M20038 [0,0,0,0,0,1|2,0,1]=4 78 B3R0.1 NCCO M19560 [2,0,0,0,0,0|0,0,1]=3 79 B3R0.1 NCCO M27552 [2,0,0,0,0,0|0,0,1]=3 80 B3R0.1 NCCS M12233 [2,0,0,0,0,0|0,1,1]=4 81 B3R0.1 NCCS M15246 [2,0,0,0,0,0|0,1,1]=4 82 B3R0.2 CC(=O)[O-] M21175 [2,0,0,0,0,0|0,0,1]=3 83 B3R0.2 CC(=O)[O-] M23441 [2,0,0,0,0,0|0,0,1]=3 84 B3R0.2 CC(=O)[S-] M27572 [2,0,0,0,0,0|0,1,0]=3 85 B3R0.2 CC(N)=O M20887 [2,0,0,0,0,0|0,0,1]=3 86 B3R0.2 CC(N)=S M28034 [2,0,0,0,0,0|0,1,1]=4 87 B3R0.2 CS(C)=O M15586 [2,0,0,0,0,0|2,0,0]=4 88 B3R0.2 N=C(N)N M14674 [2,0,0,0,0,0|2,0,0]=4 89 B3R0.2 NC(N)=O M15084 [2,0,0,0,0,0|1,0,0]=3 90 B3R0.2 NC(N)=S M19716 [2,0,0,0,0,0|1,1,0]=4 91 B3R0.2 O=C([O-])[O-] M18580 [2,0,0,0,0,0|1,0,1]=4 92 B3R0.2 O=C([O-])[O-] M21193 [2,0,0,0,0,0|1,0,1]=4 93 B5R0.1 CC(C)=CCO M19629 [1,1,0,0,0,0|1,0,1]=4 94 B5R0.1 CC(C)\C=N\O M19919 [1,1,0,0,0,0|1,0,0]=3 95 B5R0.1 CCCC(=O)O M19749 [1,1,0,0,0,0|0,0,0]=2 96 B5R0.1 CCCC(=O)[O-] M12232 [1,1,0,0,0,0|0,0,1]=3 97 B5R0.1 CCOC(N)=O M14805 [1,1,0,0,0,0|1,0,0]=3 98 B5R0.1 CCSC(=N)N M27627 [1,1,0,0,0,0|2,0,0]=4 99 B5R0.1 CNCC(=O)O M17800 [1,1,0,0,0,0|0,0,0]=2 100 B5R0.1 C[C@H](O)CCO M23286 [1,1,0,0,0,0|1,0,1]=4 101 B5R0.1 C\C=C\C(=O)O M19987 [1,1,0,0,0,0|0,0,1]=3 102 B5R0.1 NCCC(=O)O M10320 [1,1,0,0,0,0|0,0,0]=2 103 B5R0.1 NCCS(=O)O M20061 [1,1,0,0,0,0|1,0,0]=3 104 B5R0.1 NOCC(=O)O M20571 [1,1,0,0,0,0|0,0,0]=2 105 B5R0.3 CCC(C)C=O M19674 [1,1,0,0,0,0|1,0,0]=3 106 B5R0.3 O=C(O[Na])O[Na] M27578 [1,1,0,0,0,0|2,0,0]=4 107 B5R0.3 O=CC(O)CO M19681 [1,1,0,0,0,0|1,0,0]=3 108 B5R0.3 OCC(O)CO M19631 [1,1,0,0,0,0|1,0,1]=4 109 B5R0.3 OCC(S)CS M15209 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.4 CCC(C)(C)O M19505 [1,1,0,0,0,0|1,0,1]=4 111 B5R0.4 COS(=O)(=O)O M15380 [1,1,0,0,0,0|2,0,0]=4 112 B7R0.2 COC(=O)CC(C)=O M19541 [0,1,0,0,0,1|1,0,1]=4 113 B7R0.2 NCC(O)CC(=O)O M16625 [0,1,0,0,0,1|1,0,0]=3 114 B7R0.2 NC[C@@H](F)C[PH](=O)O M14176 [0,1,0,0,0,1|2,0,0]=4 115 B7R0.9 CC(C)(O)CC(=O)O M15365 [0,1,0,0,0,1|1,0,0]=3 116 B7R0.9 C[N+](C)(C)CC(=O)O M15185 [0,1,0,0,0,1|2,0,0]=4 117 B7R0.16 CC(C)C(=O)C(=O)O M19994 [0,1,0,0,0,1|1,0,0]=3 118 B7R0.16 CC(C)C(N)C(=O)O M19036 [0,1,0,0,0,1|1,0,0]=3 119 B7R0.16 CC(C)C(O)C(=O)O M19995 [0,1,0,0,0,1|1,0,0]=3 120 B7R0.16 CC(C)[C@@H](N)C(=O)O M24654 [0,1,0,0,0,1|1,0,0]=3 121 B7R0.16 CC(C)[C@H](N)C(=O)O M24486 [0,1,0,0,0,1|1,0,0]=3 122 B7R0.16 CC(O)C(N)C(=O)O M19037 [0,1,0,0,0,1|1,0,0]=3 123 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [0,1,0,0,0,1|1,0,0]=3 124 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [0,1,0,0,0,1|1,0,0]=3 125 B7R0.5 C#CCC(N)C(=O)O M22868 [0,2,0,0,0,0|0,0,0]=2 126 B7R0.5 C=CCC(C)C(=O)O M21378 [0,2,0,0,0,0|1,0,0]=3 127 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [0,2,0,0,0,0|0,0,0]=2 128 B7R0.5 CCCC(C)C(=O)O M20371 [0,2,0,0,0,0|1,0,0]=3 129 B7R0.5 CCCC(N)C(=O)O M26165 [0,2,0,0,0,0|0,0,0]=2 130 B7R0.5 CCC[C@H](N)C(=O)O M19655 [0,2,0,0,0,0|0,0,0]=2 131 B7R0.5 CCOC(=O)C(C)=O M21386 [0,2,0,0,0,0|1,0,1]=4 132 B7R0.5 CC\C=C(/C)C(=O)O M21395 [0,2,0,0,0,0|1,0,1]=4 133 B7R0.5 CNC[C@H](N)C(=O)O M23698 [0,2,0,0,0,0|0,0,0]=2 134 B7R0.5 CSC[C@H](N)C(=O)O M21402 [0,2,0,0,0,0|0,0,0]=2 135 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [0,2,0,0,0,0|0,0,0]=2 136 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [0,2,0,0,0,0|0,0,0]=2 137 B7R0.5 NC(CCS)C(=O)O M19720 [0,2,0,0,0,0|0,0,0]=2 138 B7R0.5 NCC[C@H](N)C(=O)O M20932 [0,2,0,0,0,0|0,0,0]=2 139 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [0,2,0,0,0,0|0,0,0]=2 140 B7R0.10 COC(=O)[C@@H](N)CS M12873 [0,2,0,0,0,0|0,0,0]=2 141 B7R0.13 CCC(C)(O)C(=O)O M20265 [0,2,0,0,0,0|1,0,0]=3 142 B7R0.15 CCC(CC)C(=O)O M21368 [0,2,0,0,0,0|1,0,0]=3 143 B7R1.4 C=C1CCOC1=O M20080 [0,1,0,1,0,0|1,0,1]=4 144 B7R1.4 CC1OCCC1=O M21390 [0,1,0,1,0,0|2,0,0]=4 145 B7R1.4 NC1CCSC1=O M20597 [0,1,0,1,0,0|0,1,0]=3 146 B7R1.4 NC1CONC1=O M14151 [0,1,0,1,0,0|0,0,0]=2 147 B7R1.4 NN1CCOC1=O M28617 [0,1,0,1,0,0|1,0,0]=3 148 B7R1.4 N[C@@H]1CONC1=O M15615 [0,1,0,1,0,0|0,0,0]=2 149 B7R1.18 O=C(O)C1CCN1 M21404 [0,1,0,1,0,0|0,0,0]=2 150 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [0,1,0,1,0,0|0,0,0]=2 151 B7R1.19 NC1(C(=O)O)CC1 M19578 [0,1,0,1,0,0|0,0,0]=2 152 B7R0.6 CC(=O)CCC(=O)O M20243 [0,0,0,0,0,2|1,0,1]=4 153 B7R0.6 CC(=O)NCC(=O)O M19625 [0,0,0,0,0,2|1,0,1]=4 154 B7R0.6 CC(C)CCC(=O)O M27056 [0,0,0,0,0,2|1,0,0]=3 155 B7R0.6 N=C(N)NCC(=O)O M18468 [0,0,0,0,0,2|1,0,1]=4 156 B7R0.6 NC(=O)\C=C/C(=O)O M19628 [0,0,0,0,0,2|1,0,1]=4