0 B5R0.3 CCC(C)C=O M19674 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.3 O=CC(O)CO M19681 [0,0,0,0,0,0|0,0,2]=2 2 B5R0.3 OCC(O)CO M19631 [0,0,0,0,0,0|0,0,0]=0 3 B5R0.3 OCC(S)CS M15209 [0,0,0,0,0,0|0,2,0]=2 4 B4R0.1 CC(=O)NO M14966 [1,0,0,0,0,0|1,0,2]=4 5 B4R0.1 CC(C)CO M20289 [1,0,0,0,0,0|1,0,0]=2 6 B4R0.1 CC(O)CO M20276 [1,0,0,0,0,0|0,0,0]=1 7 B4R0.1 CCC(=O)O M19664 [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 NCC(=O)O M18816 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.1 O=C(O)CO M20606 [1,0,0,0,0,0|0,0,2]=3 10 B4R0.1 O=C([O-])CO M16838 [1,0,0,0,0,0|0,0,3]=4 11 B4R0.2 CCCCO M19029 [1,0,0,0,0,0|1,0,0]=2 12 B4R0.2 CCNCC M24671 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.2 COCCO M19726 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.2 N#CCCN M26531 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.2 NCCCN M19709 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.2 OCCCO M28314 [1,0,0,0,0,0|0,0,0]=1 17 B6R0.3 CC(CN)C(=O)O M19753 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.3 CCC(O)C(=O)[O-] M19761 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.3 CC[C@@H](N)C(=O)O M27073 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.3 CC[C@H](N)C(=O)O M20001 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.3 C[C@@H](CN)C(=O)O M20747 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.3 C[C@@H](CN)C(=O)O M20765 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.3 NC(CO)C(=O)O M18819 [0,1,0,0,0,0|1,0,1]=3 24 B6R0.3 NC(CO)C(=O)O M21581 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.3 NC(CS)C(=O)O M18739 [0,1,0,0,0,0|1,1,1]=4 26 B6R0.3 NC(CS)C(=O)O M21191 [0,1,0,0,0,0|1,1,1]=4 27 B6R0.3 NCC(N)C(=O)O M19732 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 N[C@@H](CS)C(=O)O M24719 [0,1,0,0,0,0|1,1,1]=4 32 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [0,1,0,0,0,0|1,1,1]=4 33 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,1,0,0,0,0|1,0,1]=3 34 B6R0.3 N[C@H](CS)C(=O)O M26137 [0,1,0,0,0,0|1,1,1]=4 35 B6R0.8 C#CC(C)(O)CC M19486 [0,1,0,0,0,0|2,0,1]=4 36 B3R0.1 NCCO M19560 [2,0,0,0,0,0|1,0,0]=3 37 B3R0.1 NCCO M27552 [2,0,0,0,0,0|1,0,0]=3 38 B3R0.1 NCCS M12233 [2,0,0,0,0,0|1,1,0]=4 39 B3R0.1 NCCS M15246 [2,0,0,0,0,0|1,1,0]=4 40 B3R0.2 CN(C)C M19642 [2,0,0,0,0,0|2,0,0]=4 41 B3R0.2 CS(C)=O M15586 [2,0,0,0,0,0|1,0,1]=4 42 B3R0.2 O[AlH3](O)O M23979 [2,0,0,0,0,0|1,0,0]=3 43 B5R0.1 CC(C)=CCO M19629 [1,1,0,0,0,0|1,0,1]=4 44 B5R0.1 CC(C)\C=N\O M19919 [1,1,0,0,0,0|1,0,1]=4 45 B5R0.1 C[C@H](O)CCO M23286 [1,1,0,0,0,0|0,0,0]=2 46 B5R0.1 NOCC(=O)O M20571 [1,1,0,0,0,0|0,0,2]=4 47 B5R0.4 CCC(C)(C)O M19505 [1,1,0,0,0,0|1,0,0]=3 48 B5R0.4 OCC(Br)(Br)Br M15882 [1,1,0,0,0,0|2,0,0]=4 49 B5R0.4 OCC(Cl)(Cl)Cl M28141 [1,1,0,0,0,0|2,0,0]=4 50 B5R0.5 CC(C)C(=O)O M19754 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.5 CC(N)C(=O)O M18817 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.5 CC(O)C(=O)[O-] M28339 [1,1,0,0,0,0|0,0,2]=4 53 B5R0.5 CC(O)C(C)O M27050 [1,1,0,0,0,0|0,0,0]=2 54 B5R0.5 C[C@@H](N)C(=O)O M19597 [1,1,0,0,0,0|1,0,1]=4 55 B5R0.5 C[C@@H](O)C(=O)O M23238 [1,1,0,0,0,0|0,0,1]=3 56 B5R0.5 C[C@@H](O)C(=O)[O-] M20065 [1,1,0,0,0,0|0,0,2]=4 57 B5R0.5 C[C@@H](O)[C@@H](C)O M19583 [1,1,0,0,0,0|0,0,0]=2 58 B5R0.5 C[C@H](O)C(=O)O M19665 [1,1,0,0,0,0|0,0,1]=3 59 B5R0.5 C[C@H](O)C(=O)[O-] M19197 [1,1,0,0,0,0|0,0,2]=4 60 B5R0.2 NCCCCN M19711 [1,1,0,0,0,0|2,0,0]=4 61 B7R0.2 CC(C)C[C@H](N)CO M20355 [0,2,0,0,0,0|2,0,0]=4 62 B7R0.2 NCC(O)CC(=O)O M16625 [0,2,0,0,0,0|1,0,0]=3 63 B7R0.2 NC[C@@H](F)C[PH](=O)O M14176 [0,2,0,0,0,0|2,0,0]=4 64 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [0,2,0,0,0,0|1,0,1]=4 65 B7R0.7 O=C(NCO)NCO M27238 [0,2,0,0,0,0|0,0,2]=4 66 B7R0.10 OC[C@@H](O)[C@H](O)CO M20188 [0,2,0,0,0,0|0,0,0]=2 67 B7R0.10 OC[C@@H](O)[C@H](O)CO M26141 [0,2,0,0,0,0|0,0,0]=2 68 B7R0.10 OC[C@H](O)[C@H](O)CO M12067 [0,2,0,0,0,0|0,0,0]=2 69 B7R0.10 O[C@@H](CS)[C@@H](O)CS M20122 [0,2,0,0,0,0|0,1,0]=3 70 B7R0.10 O[C@@H](CS)[C@@H](O)CS M23709 [0,2,0,0,0,0|0,1,0]=3 71 B7R0.13 CCC(C)(O)C(=O)O M20265 [0,2,0,0,0,0|1,0,1]=4 72 B7R0.15 CCC(CC)C(=O)O M21368 [0,2,0,0,0,0|2,0,0]=4 73 B7R0.16 CC(C)C(O)C(=O)O M19995 [0,2,0,0,0,0|1,0,1]=4 74 B7R0.16 CC(O)C(N)C(=O)O M19037 [0,2,0,0,0,0|1,0,1]=4 75 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [0,2,0,0,0,0|1,0,1]=4 76 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [0,2,0,0,0,0|1,0,1]=4 77 B7R0.18 NC(CO)(CO)CO M15939 [0,2,0,0,0,0|0,0,0]=2 78 B7R0.18 NC(CO)(CO)CO M27730 [0,2,0,0,0,0|0,0,0]=2 79 B5R1.3 ClCC1CO1 M12141 [1,0,0,1,0,0|1,0,0]=3 80 B5R1.3 ClCC1CO1 M19169 [1,0,0,1,0,0|1,0,0]=3 81 B5R1.1 C1=COCC1 M10663 [1,0,0,1,0,0|1,0,1]=4 82 B5R1.1 C1CCNC1 M20242 [1,0,0,1,0,0|2,0,0]=4