0 B4R0.1 C=CC(=O)O M19691 [0,0,0,0,0,0|1,0,3]=4 1 B4R0.1 CC(=O)NO M14966 [0,0,0,0,0,0|2,0,2]=4 2 B4R0.1 CC(C)CO M20289 [0,0,0,0,0,0|2,0,0]=2 3 B4R0.1 CC(O)CO M20276 [0,0,0,0,0,0|1,0,0]=1 4 B4R0.1 CCC(=O)O M19664 [0,0,0,0,0,0|1,0,1]=2 5 B4R0.1 CNC(=N)N M19576 [0,0,0,0,0,0|3,0,1]=4 6 B4R0.1 COC(N)=O M15223 [0,0,0,0,0,0|2,0,2]=4 7 B4R0.1 NC(=O)CI M23607 [0,0,0,0,0,0|2,0,2]=4 8 B4R0.1 NCC(=O)O M18816 [0,0,0,0,0,0|2,0,1]=3 9 B4R0.1 NCC(=O)[O-] M18043 [0,0,0,0,0,0|2,0,2]=4 10 B4R0.1 NCC(=O)[O-] M18204 [0,0,0,0,0,0|2,0,2]=4 11 B4R0.1 NCC(N)=O M12544 [0,0,0,0,0,0|2,0,2]=4 12 B4R0.1 O=C(O)CO M20606 [0,0,0,0,0,0|2,0,1]=3 13 B4R0.1 O=C([O-])CO M16838 [0,0,0,0,0,0|2,0,2]=4 14 B4R0.1 O=C([O-])CS M22100 [0,0,0,0,0,0|2,0,2]=4 15 B4R0.1 O=CC(=O)O M19632 [0,0,0,0,0,0|2,0,2]=4 16 B3R0.1 NCCO M19560 [1,0,0,0,0,0|1,0,0]=2 17 B3R0.1 NCCO M27552 [1,0,0,0,0,0|1,0,0]=2 18 B3R0.1 NCCS M12233 [1,0,0,0,0,0|1,1,0]=3 19 B3R0.1 NCCS M15246 [1,0,0,0,0,0|1,1,0]=3 20 B3R0.2 CC(=O)[O-] M21175 [1,0,0,0,0,0|1,0,2]=4 21 B3R0.2 CC(=O)[O-] M23441 [1,0,0,0,0,0|1,0,2]=4 22 B3R0.2 CC(=O)[S-] M27572 [1,0,0,0,0,0|1,0,2]=4 23 B3R0.2 CC(N)=O M20887 [1,0,0,0,0,0|1,0,2]=4 24 B3R0.2 CC(N)=S M28034 [1,0,0,0,0,0|1,1,1]=4 25 B3R0.2 CN(C)C M19642 [1,0,0,0,0,0|2,0,0]=3 26 B3R0.2 CS(C)=O M15586 [1,0,0,0,0,0|1,0,1]=3 27 B3R0.2 O[AlH3](O)O M23979 [1,0,0,0,0,0|3,0,0]=4 28 B5R0.1 CC(C)=CCO M19629 [0,1,0,0,0,0|1,0,2]=4 29 B5R0.1 CC(C)\C=N\O M19919 [0,1,0,0,0,0|2,0,1]=4 30 B5R0.1 CCCC(=O)O M19749 [0,1,0,0,0,0|1,0,1]=3 31 B5R0.1 CCCC(=O)[O-] M12232 [0,1,0,0,0,0|1,0,2]=4 32 B5R0.1 CCOC(N)=O M14805 [0,1,0,0,0,0|1,0,2]=4 33 B5R0.1 CCSC(=N)N M27627 [0,1,0,0,0,0|2,0,1]=4 34 B5R0.1 CNCC(=O)O M17800 [0,1,0,0,0,0|1,0,1]=3 35 B5R0.1 CONC(C)=S M11551 [0,1,0,0,0,0|1,1,1]=4 36 B5R0.1 C[C@H](O)CCO M23286 [0,1,0,0,0,0|0,0,0]=1 37 B5R0.1 C\C=C\C(=O)O M19987 [0,1,0,0,0,0|1,0,2]=4 38 B5R0.1 NCCC(=O)O M10320 [0,1,0,0,0,0|1,0,1]=3 39 B5R0.1 NCCS(=O)O M20061 [0,1,0,0,0,0|2,0,0]=3 40 B5R0.1 NOCC(=O)O M20571 [0,1,0,0,0,0|2,0,1]=4 41 B5R0.3 CCC(C)C=O M19674 [0,1,0,0,0,0|0,0,1]=2 42 B5R0.3 CNC(=S)NC M28317 [0,1,0,0,0,0|1,1,1]=4 43 B5R0.3 O=CC(O)CO M19681 [0,1,0,0,0,0|1,0,1]=3 44 B5R0.3 OCC(O)CO M19631 [0,1,0,0,0,0|1,0,0]=2 45 B5R0.3 OCC(S)CS M15209 [0,1,0,0,0,0|1,1,0]=3 46 B5R0.4 CCC(C)(C)O M19505 [0,1,0,0,0,0|0,0,0]=1 47 B5R0.4 COS(=O)(=O)O M15380 [0,1,0,0,0,0|3,0,0]=4 48 B5R0.4 COS(C)(=O)=O M29006 [0,1,0,0,0,0|2,0,1]=4 49 B5R0.4 OCC(Br)(Br)Br M15882 [0,1,0,0,0,0|3,0,0]=4 50 B5R0.4 OCC(Cl)(Cl)Cl M28141 [0,1,0,0,0,0|3,0,0]=4 51 B5R0.5 CC(=O)C(=O)O M19559 [0,1,0,0,0,0|1,0,2]=4 52 B5R0.5 CC(=O)C(C)=O M19605 [0,1,0,0,0,0|0,0,3]=4 53 B5R0.5 CC(C)C(=O)O M19754 [0,1,0,0,0,0|1,0,1]=3 54 B5R0.5 CC(N)C(=O)O M18817 [0,1,0,0,0,0|1,0,1]=3 55 B5R0.5 CC(O)C(=O)[O-] M28339 [0,1,0,0,0,0|1,0,1]=3 56 B5R0.5 CC(O)C(C)O M27050 [0,1,0,0,0,0|0,0,0]=1 57 B5R0.5 C[C@@H](N)C(=O)O M19597 [0,1,0,0,0,0|1,0,1]=3 58 B5R0.5 C[C@@H](O)C(=O)O M23238 [0,1,0,0,0,0|1,0,1]=3 59 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [0,1,0,0,0,0|1,0,1]=3 60 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [0,1,0,0,0,0|0,0,0]=1 61 B5R0.5 C[C@H](O)C(=O)O M19665 [0,1,0,0,0,0|1,0,1]=3 62 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [0,1,0,0,0,0|1,0,1]=3 63 B5R1.3 ClCC1CO1 M12141 [0,0,0,1,0,0|1,0,0]=2 64 B5R1.3 ClCC1CO1 M19169 [0,0,0,1,0,0|1,0,0]=2 65 B5R1.3 N#CC1CC1 M14988 [0,0,0,1,0,0|2,0,1]=4 66 B2R0.1 CNC M20016 [2,0,0,0,0,0|1,0,0]=3 67 B2R0.1 CON M22875 [2,0,0,0,0,0|2,0,0]=4 68 B2R0.1 O=CO M20283 [2,0,0,0,0,0|1,0,1]=4 69 B4R0.2 C=CCSC M28472 [1,1,0,0,0,0|0,0,2]=4 70 B4R0.2 CCCCO M19029 [1,1,0,0,0,0|0,0,0]=2 71 B4R0.2 CCNCC M24671 [1,1,0,0,0,0|0,0,0]=2 72 B4R0.2 COCCO M19726 [1,1,0,0,0,0|0,0,0]=2 73 B4R0.2 CSSSC M21393 [1,1,0,0,0,0|2,0,0]=4 74 B4R0.2 N#CCCN M26531 [1,1,0,0,0,0|1,0,1]=4 75 B4R0.2 NCCCN M19709 [1,1,0,0,0,0|1,0,0]=3 76 B4R0.2 OCCCO M28314 [1,1,0,0,0,0|0,0,0]=2 77 B4R0.3 CS(C)(=O)=O M24689 [1,1,0,0,0,0|1,0,1]=4 78 B4R0.3 C[N+](C)(C)[O-] M20029 [1,1,0,0,0,0|1,0,1]=4 79 B6R0.1 COC(=O)CCN M21383 [0,2,0,0,0,0|0,0,2]=4 80 B6R0.2 CC(=O)CC(C)C M20232 [0,2,0,0,0,0|1,0,0]=3 81 B6R0.2 CC(C)CC(=O)O M20269 [0,2,0,0,0,0|1,0,1]=4 82 B6R0.2 CC(C)CC(N)=O M14938 [0,2,0,0,0,0|1,0,1]=4 83 B6R0.2 CC(N)CC(=O)O M24529 [0,2,0,0,0,0|1,0,1]=4 84 B6R0.2 CC(O)CC(=O)O M19752 [0,2,0,0,0,0|0,0,1]=3 85 B6R0.2 CN(C)CC(=O)O M17822 [0,2,0,0,0,0|1,0,1]=4 86 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,2,0,0,0,0|0,0,1]=3 87 B6R0.2 C[C@H](O)CC(=O)O M26587 [0,2,0,0,0,0|0,0,1]=3 88 B6R0.3 CC(=O)\C(C)=N\O M15109 [0,2,0,0,0,0|0,0,2]=4 89 B6R0.3 CC(CN)C(=O)O M19753 [0,2,0,0,0,0|1,0,0]=3 90 B6R0.3 CCC(=O)C(=O)O M19854 [0,2,0,0,0,0|1,0,1]=4 91 B6R0.3 CCC(O)C(=O)[O-] M19761 [0,2,0,0,0,0|0,0,1]=3 92 B6R0.3 CC[C@@H](N)C(=O)O M27073 [0,2,0,0,0,0|1,0,0]=3 93 B6R0.3 CC[C@H](N)C(=O)O M20001 [0,2,0,0,0,0|1,0,0]=3 94 B6R0.3 C[C@@H](CN)C(=O)O M20747 [0,2,0,0,0,0|1,0,0]=3 95 B6R0.3 C[C@@H](CN)C(=O)O M20765 [0,2,0,0,0,0|1,0,0]=3 96 B6R0.3 C\C=C(/C)C(=O)O M20293 [0,2,0,0,0,0|0,0,2]=4 97 B6R0.3 C\C=C(\C)C(=O)O M18821 [0,2,0,0,0,0|0,0,2]=4 98 B6R0.3 NC(CO)C(=O)O M18819 [0,2,0,0,0,0|1,0,1]=4 99 B6R0.3 NC(CO)C(=O)O M21581 [0,2,0,0,0,0|1,0,1]=4 100 B6R0.3 NC(CS)C(=O)O M18739 [0,2,0,0,0,0|1,0,1]=4 101 B6R0.3 NC(CS)C(=O)O M21191 [0,2,0,0,0,0|1,0,1]=4 102 B6R0.3 NCC(N)C(=O)O M19732 [0,2,0,0,0,0|1,0,1]=4 103 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,2,0,0,0,0|1,0,1]=4 104 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,2,0,0,0,0|1,0,1]=4 105 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [0,2,0,0,0,0|1,0,1]=4 106 B6R0.3 N[C@@H](CS)C(=O)O M24719 [0,2,0,0,0,0|1,0,1]=4 107 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [0,2,0,0,0,0|1,0,1]=4 108 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,2,0,0,0,0|1,0,1]=4 109 B6R0.3 N[C@H](CS)C(=O)O M26137 [0,2,0,0,0,0|1,0,1]=4 110 B6R0.4 C#CCCC(=O)O M15288 [0,2,0,0,0,0|1,0,1]=4 111 B6R0.4 C=CCCC(=O)O M21389 [0,2,0,0,0,0|1,0,1]=4 112 B6R0.4 CCCCC(=O)O M19748 [0,2,0,0,0,0|1,0,1]=4 113 B6R0.4 CCCCC(C)=O M20883 [0,2,0,0,0,0|0,0,2]=4 114 B6R0.4 CCOCC(=O)O M28131 [0,2,0,0,0,0|1,0,1]=4 115 B6R0.4 CSCCC(=O)O M20021 [0,2,0,0,0,0|1,0,1]=4 116 B6R0.4 NCCCC(=O)O M15043 [0,2,0,0,0,0|1,0,1]=4 117 B6R0.5 C[N+](C)(C)CCCl M27322 [0,2,0,0,0,0|2,0,0]=4 118 B6R0.5 C[N+](C)(C)CCO M15467 [0,2,0,0,0,0|2,0,0]=4 119 B6R0.5 C[N+](C)(C)CCO M15578 [0,2,0,0,0,0|2,0,0]=4 120 B6R0.5 C[N+](C)(C)CCO M22630 [0,2,0,0,0,0|2,0,0]=4 121 B6R0.5 NCCP(=O)(O)O M19574 [0,2,0,0,0,0|2,0,0]=4 122 B6R0.5 NCCS(=O)(=O)O M10303 [0,2,0,0,0,0|2,0,0]=4 123 B6R0.8 C#CC(C)(O)CC M19486 [0,2,0,0,0,0|0,0,0]=2 124 B6R0.9 CCN(CC)N=O M28040 [0,2,0,0,0,0|1,0,1]=4 125 B6R0.7 CC(C)(N)C(=O)O M19646 [0,2,0,0,0,0|1,0,1]=4 126 B6R0.7 CC(C)(O)C(=O)O M19643 [0,2,0,0,0,0|1,0,1]=4 127 B6R0.7 OC(O)C(Cl)(Cl)Cl M13945 [0,2,0,0,0,0|2,0,0]=4 128 B4R1.2 CC1CO1 M24927 [1,0,0,1,0,0|0,0,0]=2 129 B6R1.2 CC1=NCCN1 M27364 [0,1,0,1,0,0|1,0,1]=4 130 B6R1.2 CN1CCCC1 M21557 [0,1,0,1,0,0|2,0,0]=4 131 B6R1.2 N=C1CCCS1 M27200 [0,1,0,1,0,0|1,0,1]=4 132 B6R1.2 O=C1CCCC1 M19695 [0,1,0,1,0,0|0,0,2]=4 133 B6R1.2 O=C1CCCN1 M20031 [0,1,0,1,0,0|0,0,2]=4 134 B6R1.2 O=C1CCSC1 M28139 [0,1,0,1,0,0|0,0,2]=4