0 B5R0.5 CC(=O)C(=O)O Amb932807 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.5 CC(=O)N(C)C Amb2793066 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.5 CC(N)C(=O)O Amb3940457 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.5 CC(N)C(=O)O Amb6298336 [0,0,0,0,0,0|1,0,0]=1 4 B5R0.5 CC(O)C(=O)O Amb6600026 [0,0,0,0,0,0|0,0,0]=0 5 B5R0.5 CC(O)C(C)O Amb8514566 [0,0,0,0,0,0|1,0,1]=2 6 B4R0.1 CC(S)CS Amb4034635 [1,0,0,0,0,0|0,2,1]=4 7 B4R0.1 CCC(C)C Amb8513244 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 O=CC(=O)O Amb3940872 [1,0,0,0,0,0|0,0,2]=3 9 B6R0.3 CC(C)C(N)CO Amb3939342 [0,1,0,0,0,0|2,0,1]=4 10 B6R0.3 CC(CN)C(=O)O Amb6600138 [0,1,0,0,0,0|1,0,0]=2 11 B6R0.3 CCC(N)C(=O)O Amb2694208 [0,1,0,0,0,0|1,0,0]=2 12 B6R0.3 CNC(C)C(=O)O Amb9271766 [0,1,0,0,0,0|1,0,0]=2 13 B6R0.3 COC(=O)C(C)N Amb9825569 [0,1,0,0,0,0|1,0,0]=2 14 B6R0.3 COC(=O)C(C)O Amb3939672 [0,1,0,0,0,0|0,0,0]=1 15 B6R0.3 C\C=C(/C)C(=O)O Amb6364968 [0,1,0,0,0,0|1,0,1]=3 16 B6R0.3 NC(CO)C(=O)O Amb2690463 [0,1,0,0,0,0|1,0,0]=2 17 B6R0.3 NC(CO)C(=O)O Amb6410375 [0,1,0,0,0,0|1,0,0]=2 18 B6R0.3 NC(CO)C(=O)O Amb8387621 [0,1,0,0,0,0|1,0,0]=2 19 B6R0.3 NC(CS)C(=O)O Amb3940755 [0,1,0,0,0,0|1,0,0]=2 20 B6R0.3 NC(CS)C(=O)O Amb6537913 [0,1,0,0,0,0|1,0,0]=2 21 B6R0.3 NC(CS)C(=O)O Amb8394603 [0,1,0,0,0,0|1,0,0]=2 22 B6R0.3 O=C(O)C(O)CO Amb4166319 [0,1,0,0,0,0|0,0,0]=1 23 B6R0.2 CC(C)CC(=O)O Amb3939848 [0,0,0,0,0,1|1,0,0]=2 24 B5R0.1 C#CCC(=O)O Amb6272489 [1,1,0,0,0,0|0,0,1]=3 25 B5R0.1 C=C(C)CCO Amb8513522 [1,1,0,0,0,0|2,0,0]=4 26 B5R0.1 CC(C)=CCO Amb4605830 [1,1,0,0,0,0|1,0,1]=4 27 B5R0.1 CC(C)CC=O Amb3939851 [1,1,0,0,0,0|1,0,0]=3 28 B5R0.1 CC(C)CCO Amb4605831 [1,1,0,0,0,0|1,0,1]=4 29 B5R0.1 CCCC(=O)O Amb3939012 [1,1,0,0,0,0|0,0,0]=2 30 B5R0.1 C\C=C\C(=O)O Amb8385856 [1,1,0,0,0,0|0,0,1]=3 31 B5R0.3 NC(CO)CO Amb3939868 [1,1,0,0,0,0|1,0,1]=4 32 B5R0.3 OCC(O)CO Amb6608790 [1,1,0,0,0,0|0,0,1]=3 33 B7R0.9 C[N+](C)(C)CC(=O)O Amb6599998 [0,1,0,0,0,1|2,0,0]=4 34 B7R0.16 CC(C)C(N)C(=O)O Amb2720566 [0,1,0,0,0,1|1,0,0]=3 35 B7R0.16 CC(O)C(N)C(=O)O Amb6297293 [0,1,0,0,0,1|0,0,0]=2 36 B7R0.16 CC(O)C(N)C(=O)O Amb6599999 [0,1,0,0,0,1|0,0,0]=2 37 B7R0.16 CC(O)C(N)C(=O)O Amb8514159 [0,1,0,0,0,1|0,0,0]=2 38 B7R0.5 CCCC(N)C(=O)O Amb8514700 [0,2,0,0,0,0|1,0,0]=3 39 B7R0.5 CCCC(N)C(=O)O Amb8514701 [0,2,0,0,0,0|1,0,0]=3 40 B7R0.5 CC\C=C(/C)C(=O)O Amb2689584 [0,2,0,0,0,0|1,0,1]=4 41 B7R0.5 NC(CCO)C(=O)O Amb6600040 [0,2,0,0,0,0|1,0,0]=3 42 B7R0.5 NC(CCO)C(=O)O Amb8514287 [0,2,0,0,0,0|1,0,0]=3 43 B7R0.5 NC(CCS)C(=O)O Amb6600039 [0,2,0,0,0,0|1,0,0]=3 44 B7R0.10 COC(=O)C(C)CO Amb17615445 [0,2,0,0,0,0|0,0,0]=2 45 B7R0.10 COC(=O)C(N)CO Amb8390418 [0,2,0,0,0,0|1,0,0]=3 46 B7R0.10 O=CC(O)C(O)CO Amb9825398 [0,2,0,0,0,0|0,0,1]=3 47 B7R0.10 OCC(O)C(O)CO Amb8513161 [0,2,0,0,0,0|0,0,2]=4 48 B5R1.3 OCC1CO1 Amb8389331 [1,0,0,1,0,0|0,0,1]=3 49 B7R1.4 CC1CCOC1=O Amb16185414 [0,1,0,1,0,0|1,0,0]=3 50 B7R0.6 CC(=O)CCC(=O)O Amb534169 [0,0,0,0,0,2|0,0,2]=4 51 B7R0.6 O=C(O)\C=C/C(=O)O Amb2792876 [0,0,0,0,0,2|1,0,1]=4 52 B7R0.6 O=C(O)\C=C\C(=O)O Amb6600029 [0,0,0,0,0,2|1,0,1]=4