0 B4R0.1 C=CC(=O)O M19691 [0,0,0,0,0,0|3,0,0]=3 1 B4R0.1 C=CC(N)=O M20290 [0,0,0,0,0,0|3,0,0]=3 2 B4R0.1 CC(=O)NO M14966 [0,0,0,0,0,0|1,0,0]=1 3 B4R0.1 CC(C)CO M20289 [0,0,0,0,0,0|2,0,1]=3 4 B4R0.1 CC(O)CO M20276 [0,0,0,0,0,0|1,0,2]=3 5 B4R0.1 CCC(=O)O M19664 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.1 CNC(=N)N M19576 [0,0,0,0,0,0|4,0,0]=4 7 B4R0.1 COC(N)=O M15223 [0,0,0,0,0,0|2,0,0]=2 8 B4R0.1 NC(=O)CI M23607 [0,0,0,0,0,0|3,0,0]=3 9 B4R0.1 NC(=O)NO M11135 [0,0,0,0,0,0|2,0,0]=2 10 B4R0.1 NCC(=O)O M18816 [0,0,0,0,0,0|3,0,0]=3 11 B4R0.1 NCC(=O)[O-] M18043 [0,0,0,0,0,0|3,0,0]=3 12 B4R0.1 NCC(=O)[O-] M18204 [0,0,0,0,0,0|3,0,0]=3 13 B4R0.1 NCC(N)=O M12544 [0,0,0,0,0,0|3,0,0]=3 14 B4R0.1 NN=C(N)N M13039 [0,0,0,0,0,0|4,0,0]=4 15 B4R0.1 NNC(N)=O M15050 [0,0,0,0,0,0|3,0,0]=3 16 B4R0.1 O=C(O)CO M20606 [0,0,0,0,0,0|2,0,0]=2 17 B4R0.1 O=C([O-])CO M16838 [0,0,0,0,0,0|2,0,0]=2 18 B4R0.1 O=C([O-])CS M22100 [0,0,0,0,0,0|2,1,0]=3 19 B4R0.1 O=CC(=O)O M19632 [0,0,0,0,0,0|2,0,1]=3 20 B3R0.1 NCCO M19560 [1,0,0,0,0,0|2,0,1]=4 21 B3R0.1 NCCO M27552 [1,0,0,0,0,0|2,0,1]=4 22 B3R0.2 CC(=O)[O-] M21175 [1,0,0,0,0,0|0,0,1]=2 23 B3R0.2 CC(=O)[O-] M23441 [1,0,0,0,0,0|0,0,1]=2 24 B3R0.2 CC(=O)[S-] M27572 [1,0,0,0,0,0|0,1,0]=2 25 B3R0.2 CC(N)=O M20887 [1,0,0,0,0,0|1,0,0]=2 26 B3R0.2 CC(N)=S M28034 [1,0,0,0,0,0|1,1,0]=3 27 B3R0.2 CN(C)C M19642 [1,0,0,0,0,0|3,0,0]=4 28 B3R0.2 CS(C)=O M15586 [1,0,0,0,0,0|2,0,0]=3 29 B3R0.2 N=C(N)N M14674 [1,0,0,0,0,0|3,0,0]=4 30 B3R0.2 NC(N)=O M15084 [1,0,0,0,0,0|2,0,0]=3 31 B3R0.2 NC(N)=S M19716 [1,0,0,0,0,0|2,1,0]=4 32 B3R0.2 O=C([O-])[O-] M18580 [1,0,0,0,0,0|1,0,1]=3 33 B3R0.2 O=C([O-])[O-] M21193 [1,0,0,0,0,0|1,0,1]=3 34 B3R0.2 O=[N+]([O-])[O-] M19468 [1,0,0,0,0,0|2,0,1]=4 35 B3R0.2 O[AlH3](O)O M23979 [1,0,0,0,0,0|2,0,1]=4 36 B5R0.1 CC(C)=CCO M19629 [0,1,0,0,0,0|2,0,0]=3 37 B5R0.1 CC(C)\C=N\O M19919 [0,1,0,0,0,0|2,0,1]=4 38 B5R0.1 CCCC(=O)O M19749 [0,1,0,0,0,0|3,0,0]=4 39 B5R0.1 CCCC(=O)[O-] M12232 [0,1,0,0,0,0|3,0,0]=4 40 B5R0.1 CCOC(N)=O M14805 [0,1,0,0,0,0|2,0,0]=3 41 B5R0.1 CNCC(=O)O M17800 [0,1,0,0,0,0|3,0,0]=4 42 B5R0.1 CONC(C)=S M11551 [0,1,0,0,0,0|1,1,0]=3 43 B5R0.1 C[C@H](O)CCO M23286 [0,1,0,0,0,0|1,0,2]=4 44 B5R0.1 C\C=C\C(=O)O M19987 [0,1,0,0,0,0|3,0,0]=4 45 B5R0.1 NCCC(=O)O M10320 [0,1,0,0,0,0|3,0,0]=4 46 B5R0.1 NOCC(=O)O M20571 [0,1,0,0,0,0|2,0,0]=3 47 B5R0.3 CCC(C)C=O M19674 [0,1,0,0,0,0|2,0,1]=4 48 B5R0.3 CNC(=S)NC M28317 [0,1,0,0,0,0|2,1,0]=4 49 B5R0.3 O=C(O[Na])O[Na] M27578 [0,1,0,0,0,0|2,0,0]=3 50 B5R0.3 O=CC(O)CO M19681 [0,1,0,0,0,0|2,0,1]=4 51 B5R0.3 OCC(O)CO M19631 [0,1,0,0,0,0|1,0,2]=4 52 B5R0.3 OCC(S)CS M15209 [0,1,0,0,0,0|1,1,1]=4 53 B5R0.4 COS(=O)(=O)O M15380 [0,1,0,0,0,0|3,0,0]=4 54 B5R0.4 COS(C)(=O)=O M29006 [0,1,0,0,0,0|2,0,0]=3 55 B5R0.5 C=C(C)C(N)=O M29491 [0,1,0,0,0,0|2,0,1]=4 56 B5R0.5 CC(=O)C(=O)O M19559 [0,1,0,0,0,0|1,0,0]=2 57 B5R0.5 CC(=O)C(=O)[O-] M14821 [0,1,0,0,0,0|1,0,1]=3 58 B5R0.5 CC(=O)C(=O)[O-] M20910 [0,1,0,0,0,0|1,0,1]=3 59 B5R0.5 CC(=O)C(C)=O M19605 [0,1,0,0,0,0|1,0,1]=3 60 B5R0.5 CC(C)C(=O)O M19754 [0,1,0,0,0,0|2,0,1]=4 61 B5R0.5 CC(N)C(=O)O M18817 [0,1,0,0,0,0|2,0,1]=4 62 B5R0.5 CC(O)C(=O)[O-] M28339 [0,1,0,0,0,0|2,0,0]=3 63 B5R0.5 CC(O)C(C)O M27050 [0,1,0,0,0,0|1,0,2]=4 64 B5R0.5 C[C@@H](N)C(=O)O M19597 [0,1,0,0,0,0|2,0,1]=4 65 B5R0.5 C[C@@H](O)C(=O)O M23238 [0,1,0,0,0,0|2,0,0]=3 66 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [0,1,0,0,0,0|2,0,0]=3 67 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [0,1,0,0,0,0|1,0,2]=4 68 B5R0.5 C[C@H](O)C(=O)O M19665 [0,1,0,0,0,0|2,0,0]=3 69 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [0,1,0,0,0,0|2,0,0]=3 70 B5R0.5 NC(=O)C(=O)[O-] M22595 [0,1,0,0,0,0|2,0,1]=4 71 B5R0.5 O=C(O)C(=O)O M18023 [0,1,0,0,0,0|2,0,0]=3 72 B5R0.5 O=C(O)C(=O)O M19862 [0,1,0,0,0,0|2,0,0]=3 73 B5R0.5 O=C([O-])C(Cl)Cl M18240 [0,1,0,0,0,0|3,0,0]=4 74 B2R0.1 CNC M20016 [2,0,0,0,0,0|2,0,0]=4 75 B2R0.1 CON M22875 [2,0,0,0,0,0|1,0,0]=3 76 B2R0.1 NC=O M19662 [2,0,0,0,0,0|1,0,0]=3 77 B2R0.1 O=CO M20283 [2,0,0,0,0,0|0,0,0]=2 78 B2R0.1 O=C[O-] M19984 [2,0,0,0,0,0|0,0,1]=3 79 B2R0.1 O=N[O-] M19521 [2,0,0,0,0,0|1,0,1]=4 80 B2R0.1 O=[Si]=O M11290 [2,0,0,0,0,0|0,1,1]=4 81 B2R0.1 O=[Si]=O M18046 [2,0,0,0,0,0|0,1,1]=4 82 B4R0.2 CCCCO M19029 [1,1,0,0,0,0|1,0,1]=4 83 B4R0.2 COCCO M19726 [1,1,0,0,0,0|1,0,1]=4 84 B4R0.2 OCCCO M28314 [1,1,0,0,0,0|1,0,1]=4 85 B4R0.3 CS(C)(=O)=O M24689 [1,1,0,0,0,0|1,0,1]=4 86 B4R0.3 O=P([O-])(O)O M27688 [1,1,0,0,0,0|2,0,0]=4 87 B4R0.3 O=P([O-])([O-])O M21197 [1,1,0,0,0,0|2,0,0]=4 88 B4R0.3 O=S(=O)(O)O M25051 [1,1,0,0,0,0|2,0,0]=4 89 B6R0.1 COC(=O)CCN M21383 [0,2,0,0,0,0|1,0,0]=3 90 B6R0.1 N#CCC(=O)NN M11709 [0,2,0,0,0,0|2,0,0]=4 91 B6R0.2 CC(=O)CC(=O)[O-] M19764 [0,2,0,0,0,0|1,0,1]=4 92 B6R0.2 CC(=O)CC(=O)[O-] M24625 [0,2,0,0,0,0|1,0,1]=4 93 B6R0.2 CC(=O)CC(C)C M20232 [0,2,0,0,0,0|2,0,0]=4 94 B6R0.2 CC(C)=CC(=O)O M19993 [0,2,0,0,0,0|2,0,0]=4 95 B6R0.2 CC(O)CC(=O)O M19752 [0,2,0,0,0,0|2,0,0]=4 96 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,2,0,0,0,0|2,0,0]=4 97 B6R0.2 C[C@H](O)CC(=O)O M26587 [0,2,0,0,0,0|2,0,0]=4 98 B6R0.2 O=C(O)CC(=O)O M20038 [0,2,0,0,0,0|2,0,0]=4 99 B6R0.3 CC(=O)\C(C)=N\O M15109 [0,2,0,0,0,0|1,0,0]=3 100 B6R0.3 CCC(=O)C(=O)O M19854 [0,2,0,0,0,0|1,0,0]=3 101 B6R0.3 CCC(O)C(=O)[O-] M19761 [0,2,0,0,0,0|2,0,0]=4 102 B6R0.3 C\C=C(/C)C(=O)O M20293 [0,2,0,0,0,0|2,0,0]=4 103 B6R0.3 C\C=C(\C)C(=O)O M18821 [0,2,0,0,0,0|2,0,0]=4 104 B6R0.3 NC(CO)C(=O)O M18819 [0,2,0,0,0,0|2,0,0]=4 105 B6R0.3 NC(CO)C(=O)O M21581 [0,2,0,0,0,0|2,0,0]=4 106 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,2,0,0,0,0|2,0,0]=4 107 B6R0.3 O=C(O)C(=O)CBr M20515 [0,2,0,0,0,0|1,0,0]=3 108 B6R0.4 CCCCC(C)=O M20883 [0,2,0,0,0,0|2,0,0]=4 109 B6R0.4 CCOCC(=O)O M28131 [0,2,0,0,0,0|2,0,0]=4 110 B6R0.7 CC(C)(O)C(=O)O M19643 [0,2,0,0,0,0|2,0,0]=4 111 B6R0.7 O=C(O)P(=O)(O)O M28595 [0,2,0,0,0,0|2,0,0]=4 112 B4R1.2 CC1CO1 M24927 [1,0,0,1,0,0|1,0,1]=4 113 B6R1.2 O=C1CCCC1 M19695 [0,1,0,1,0,0|2,0,0]=4 114 B6R1.2 O=C1CCCN1 M20031 [0,1,0,1,0,0|2,0,0]=4 115 B6R1.2 O=C1CCSC1 M28139 [0,1,0,1,0,0|1,1,0]=4 116 B6R1.2 O=C1NCCN1 M10780 [0,1,0,1,0,0|2,0,0]=4