0 B4R0.1 CCC(=O)O T4908 [0,0,0,0,0,0|1,0,0]=1 1 B4R0.1 CNC(=N)N T4904 [0,0,0,0,0,0|4,0,0]=4 2 B4R0.1 NCC(=O)O T2O2728 [0,0,0,0,0,0|0,0,0]=0 3 B4R0.1 O=CC(=O)O T4843 [0,0,0,0,0,0|1,0,1]=2 4 B3R0.1 NCCO T4910 [1,0,0,0,0,0|0,0,1]=2 5 B3R0.1 NCCS T1080 [1,0,0,0,0,0|0,1,1]=3 6 B3R0.2 CC(N)=O BBP01223 [1,0,0,0,0,0|1,0,0]=2 7 B3R0.2 CN(C)C T4827 [1,0,0,0,0,0|3,0,0]=4 8 B3R0.2 NC(N)=O T0738 [1,0,0,0,0,0|1,0,0]=2 9 B3R0.2 NC(N)=S T4830 [1,0,0,0,0,0|1,1,0]=3 10 B3R0.2 O=C([O-])[O-] T3249 [1,0,0,0,0,0|1,0,1]=3 11 B5R0.1 CC(C)=CCO T4747 [0,1,0,0,0,0|3,0,0]=4 12 B5R0.1 CCCC(=O)O T3943 [0,1,0,0,0,0|1,0,0]=2 13 B5R0.1 NCCC(=O)O T0627 [0,1,0,0,0,0|0,0,0]=1 14 B5R0.3 CCC(C)C=O T5090 [0,1,0,0,0,0|2,0,1]=4 15 B5R0.3 O=CC(O)CO T4918 [0,1,0,0,0,0|1,0,1]=3 16 B5R0.3 OCC(O)CO BBP03456 [0,1,0,0,0,0|1,0,2]=4 17 B5R0.3 OCC(O)CO T4776 [0,1,0,0,0,0|1,0,2]=4 18 B5R0.5 CC(=O)C(=O)O T4804 [0,1,0,0,0,0|1,0,1]=3 19 B5R0.5 CC(=O)C(C)=O T4774 [0,1,0,0,0,0|2,0,1]=4 20 B5R0.5 CC(C)C(=O)O T4769 [0,1,0,0,0,0|1,0,0]=2 21 B5R0.5 C[C@@H](N)C(=O)O T4811 [0,1,0,0,0,0|0,0,0]=1 22 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [0,1,0,0,0,0|2,0,1]=4 23 B5R0.5 C[C@H](N)C(=O)O TJO2729 [0,1,0,0,0,0|0,0,0]=1 24 B5R0.5 C[C@H](O)C(=O)O T4845 [0,1,0,0,0,0|1,0,0]=2 25 B5R0.5 O=C(O)C(=O)O T2O2680 [0,1,0,0,0,0|1,0,1]=3 26 B5R0.5 O=C(O)C(=O)O T5064 [0,1,0,0,0,0|1,0,1]=3 27 B2R0.1 NC=O T4767 [2,0,0,0,0,0|0,0,0]=2 28 B4R0.2 CCCCO T7023 [1,1,0,0,0,0|1,0,1]=4 29 B4R0.2 NCCCN T4782 [1,1,0,0,0,0|1,0,1]=4 30 B6R0.2 CC(C)=CC(=O)O BBP04714 [0,2,0,0,0,0|1,0,1]=4 31 B6R0.2 CC(C)CC(N)=O T0361 [0,2,0,0,0,0|2,0,0]=4 32 B6R0.2 CC(O)CC(=O)O T4947 [0,2,0,0,0,0|1,0,0]=3 33 B6R0.3 CC(CN)C(=O)O T4887 [0,2,0,0,0,0|0,0,0]=2 34 B6R0.3 CCC(=O)C(=O)O T5060 [0,2,0,0,0,0|1,0,0]=3 35 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,2,0,0,0,0|1,0,1]=4 36 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,2,0,0,0,0|1,0,1]=4 37 B6R0.3 NCC(N)C(=O)O T4755 [0,2,0,0,0,0|0,0,0]=2 38 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,2,0,0,0,0|0,0,0]=2 39 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,2,0,0,0,0|0,0,0]=2 40 B6R0.4 CCCCC(=O)O T4792 [0,2,0,0,0,0|1,0,0]=3 41 B6R0.4 NCCCC(=O)O T0508 [0,2,0,0,0,0|0,0,0]=2 42 B6R0.5 NCCP(=O)(O)O T4703 [0,2,0,0,0,0|1,0,0]=3 43 B6R0.5 NCCS(=O)(=O)O T0022 [0,2,0,0,0,0|1,0,0]=3 44 B6R0.7 CC(C)(N)C(=O)O T4831 [0,2,0,0,0,0|0,0,0]=2 45 B6R0.7 CC(C)(O)C(=O)O T4787 [0,2,0,0,0,0|1,0,0]=3 46 B6R1.2 O=C1CCCC1 T4800 [0,1,0,1,0,0|2,0,0]=4