0 B4R0.1 CC(=O)NO M14966 [0,0,0,0,0,0|3,0,1]=4 1 B4R0.1 CC(C)CO M20289 [0,0,0,0,0,0|1,0,0]=1 2 B4R0.1 CC(O)CO M20276 [0,0,0,0,0,0|2,0,0]=2 3 B4R0.1 CCC(=O)O M19664 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.1 NC(=O)CI M23607 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.1 NCC(=O)O M18816 [0,0,0,0,0,0|2,0,1]=3 6 B4R0.1 NCC(=O)[O-] M18043 [0,0,0,0,0,0|2,0,1]=3 7 B4R0.1 NCC(=O)[O-] M18204 [0,0,0,0,0,0|2,0,1]=3 8 B4R0.1 NCC(N)=O M12544 [0,0,0,0,0,0|2,0,1]=3 9 B4R0.1 NN=C(N)N M13039 [0,0,0,0,0,0|3,0,1]=4 10 B4R0.1 NNC(N)=O M15050 [0,0,0,0,0,0|3,0,1]=4 11 B4R0.1 O=C(O)CO M20606 [0,0,0,0,0,0|3,0,1]=4 12 B4R0.1 O=C([O-])CO M16838 [0,0,0,0,0,0|3,0,1]=4 13 B4R0.1 O=C([O-])CS M22100 [0,0,0,0,0,0|3,0,1]=4 14 B3R0.1 NCCO M19560 [1,0,0,0,0,0|1,0,0]=2 15 B3R0.1 NCCO M27552 [1,0,0,0,0,0|1,0,0]=2 16 B3R0.1 NCCS M12233 [1,0,0,0,0,0|1,0,0]=2 17 B3R0.1 NCCS M15246 [1,0,0,0,0,0|1,0,0]=2 18 B3R0.2 CC(=O)[O-] M21175 [1,0,0,0,0,0|2,0,1]=4 19 B3R0.2 CC(=O)[O-] M23441 [1,0,0,0,0,0|2,0,1]=4 20 B3R0.2 CC(=O)[S-] M27572 [1,0,0,0,0,0|2,0,1]=4 21 B3R0.2 CC(N)=O M20887 [1,0,0,0,0,0|1,0,1]=3 22 B3R0.2 CC(N)=S M28034 [1,0,0,0,0,0|1,0,1]=3 23 B3R0.2 CN(C)C M19642 [1,0,0,0,0,0|1,0,0]=2 24 B3R0.2 CS(C)=O M15586 [1,0,0,0,0,0|2,0,0]=3 25 B3R0.2 N=C(N)N M14674 [1,0,0,0,0,0|2,0,1]=4 26 B3R0.2 NC(N)=O M15084 [1,0,0,0,0,0|2,0,1]=4 27 B3R0.2 NC(N)=S M19716 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.1 CC(C)=CCO M19629 [0,1,0,0,0,0|1,0,1]=3 29 B5R0.1 CC(C)\C=N\O M19919 [0,1,0,0,0,0|0,0,2]=3 30 B5R0.1 CNCC(=O)O M17800 [0,1,0,0,0,0|2,0,1]=4 31 B5R0.1 C[C@H](O)CCO M23286 [0,1,0,0,0,0|2,0,0]=3 32 B5R0.1 NCCC(=O)O M10320 [0,1,0,0,0,0|2,0,1]=4 33 B5R0.1 NCCS(=O)O M20061 [0,1,0,0,0,0|3,0,0]=4 34 B5R0.1 NOCC(=O)O M20571 [0,1,0,0,0,0|2,0,1]=4 35 B5R0.3 CCC(C)C=O M19674 [0,1,0,0,0,0|1,0,1]=3 36 B5R0.3 O=CC(O)CO M19681 [0,1,0,0,0,0|2,0,1]=4 37 B5R0.3 OCC(O)CO M19631 [0,1,0,0,0,0|2,0,0]=3 38 B5R0.3 OCC(S)CS M15209 [0,1,0,0,0,0|2,0,0]=3 39 B5R0.4 CCC(C)(C)O M19505 [0,1,0,0,0,0|1,0,0]=2 40 B5R0.4 OCC(Br)(Br)Br M15882 [0,1,0,0,0,0|3,0,0]=4 41 B5R0.4 OCC(Cl)(Cl)Cl M28141 [0,1,0,0,0,0|3,0,0]=4 42 B5R0.5 C=C(C)C(N)=O M29491 [0,1,0,0,0,0|0,0,3]=4 43 B5R0.5 CC(C)C(=O)O M19754 [0,1,0,0,0,0|1,0,1]=3 44 B5R0.5 CC(N)C(=O)O M18817 [0,1,0,0,0,0|2,0,1]=4 45 B5R0.5 CC(O)C(=O)[O-] M28339 [0,1,0,0,0,0|2,0,1]=4 46 B5R0.5 CC(O)C(C)O M27050 [0,1,0,0,0,0|2,0,0]=3 47 B5R0.5 C[C@@H](N)C(=O)O M19597 [0,1,0,0,0,0|2,0,1]=4 48 B5R0.5 C[C@@H](O)C(=O)O M23238 [0,1,0,0,0,0|2,0,1]=4 49 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [0,1,0,0,0,0|2,0,1]=4 50 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [0,1,0,0,0,0|2,0,0]=3 51 B5R0.5 C[C@H](O)C(=O)O M19665 [0,1,0,0,0,0|2,0,1]=4 52 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [0,1,0,0,0,0|2,0,1]=4 53 B5R1.3 ClCC1CO1 M12141 [0,0,0,1,0,0|2,0,0]=3 54 B5R1.3 ClCC1CO1 M19169 [0,0,0,1,0,0|2,0,0]=3 55 B5R1.3 N#CC1CC1 M14988 [0,0,0,1,0,0|0,0,2]=3 56 B2R0.1 CNC M20016 [2,0,0,0,0,0|1,0,0]=3 57 B2R0.1 CON M22875 [2,0,0,0,0,0|1,0,0]=3 58 B2R0.1 NC=O M19662 [2,0,0,0,0,0|1,0,1]=4 59 B4R0.2 C=CCSC M28472 [1,1,0,0,0,0|1,0,1]=4 60 B4R0.2 CCCCO M19029 [1,1,0,0,0,0|1,0,0]=3 61 B4R0.2 CCNCC M24671 [1,1,0,0,0,0|1,0,0]=3 62 B4R0.2 COCCO M19726 [1,1,0,0,0,0|1,0,0]=3 63 B4R0.2 N#CCCN M26531 [1,1,0,0,0,0|0,0,1]=3 64 B4R0.2 NCCCN M19709 [1,1,0,0,0,0|0,0,0]=2 65 B4R0.2 OCCCO M28314 [1,1,0,0,0,0|1,0,0]=3 66 B4R0.3 CS(C)(=O)=O M24689 [1,1,0,0,0,0|2,0,0]=4 67 B4R0.3 C[N+](C)(C)[O-] M20029 [1,1,0,0,0,0|1,0,0]=3 68 B6R0.1 COC(=O)CCN M21383 [0,2,0,0,0,0|1,0,1]=4 69 B6R0.2 CC(=O)CC(C)C M20232 [0,2,0,0,0,0|1,0,0]=3 70 B6R0.2 CC(C)CC(=O)O M20269 [0,2,0,0,0,0|1,0,0]=3 71 B6R0.2 CC(C)CC(N)=O M14938 [0,2,0,0,0,0|0,0,0]=2 72 B6R0.2 CC(N)CC(=O)O M24529 [0,2,0,0,0,0|2,0,0]=4 73 B6R0.2 CC(O)CC(=O)O M19752 [0,2,0,0,0,0|2,0,0]=4 74 B6R0.2 CN(C)CC(=O)O M17822 [0,2,0,0,0,0|2,0,0]=4 75 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,2,0,0,0,0|2,0,0]=4 76 B6R0.2 C[C@H](O)CC(=O)O M26587 [0,2,0,0,0,0|2,0,0]=4 77 B6R0.3 CC(CN)C(=O)O M19753 [0,2,0,0,0,0|0,0,1]=3 78 B6R0.3 C[C@@H](CN)C(=O)O M20747 [0,2,0,0,0,0|0,0,1]=3 79 B6R0.3 C[C@@H](CN)C(=O)O M20765 [0,2,0,0,0,0|0,0,1]=3 80 B6R0.3 NCC(N)C(=O)O M19732 [0,2,0,0,0,0|1,0,1]=4 81 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,2,0,0,0,0|1,0,1]=4 82 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,2,0,0,0,0|1,0,1]=4 83 B6R0.5 C[N+](C)(C)CCCl M27322 [0,2,0,0,0,0|2,0,0]=4 84 B6R0.5 C[N+](C)(C)CCO M15467 [0,2,0,0,0,0|2,0,0]=4 85 B6R0.5 C[N+](C)(C)CCO M15578 [0,2,0,0,0,0|2,0,0]=4 86 B6R0.5 C[N+](C)(C)CCO M22630 [0,2,0,0,0,0|2,0,0]=4 87 B6R0.8 C#CC(C)(O)CC M19486 [0,2,0,0,0,0|1,0,1]=4 88 B6R0.7 CC(C)(N)C(=O)O M19646 [0,2,0,0,0,0|1,0,1]=4 89 B6R0.7 CC(C)(O)C(=O)O M19643 [0,2,0,0,0,0|1,0,1]=4 90 B4R1.2 CC1CO1 M24927 [1,0,0,1,0,0|1,0,0]=3 91 B6R1.2 CN1CCCC1 M21557 [0,1,0,1,0,0|2,0,0]=4