0 B5R0.1 CC(C)=CCO T4747 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.1 CCCC(=O)O T3943 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.1 NCCC(=O)O T0627 [0,0,0,0,0,0|3,0,0]=3 3 B4R0.1 CCC(=O)O T4908 [1,0,0,0,0,0|1,0,0]=2 4 B4R0.1 CNC(=N)N T4904 [1,0,0,0,0,0|3,0,0]=4 5 B4R0.1 NCC(=O)O T2O2728 [1,0,0,0,0,0|2,0,0]=3 6 B4R0.1 O=CC(=O)O T4843 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.2 CCCCO T7023 [1,0,0,0,0,0|1,0,2]=4 8 B6R0.2 CC(C)=CC(=O)O BBP04714 [0,1,0,0,0,0|2,0,1]=4 9 B6R0.2 CC(C)CC(N)=O T0361 [0,1,0,0,0,0|2,0,0]=3 10 B6R0.2 CC(O)CC(=O)O T4947 [0,1,0,0,0,0|2,0,0]=3 11 B6R0.3 CC(CN)C(=O)O T4887 [0,1,0,0,0,0|3,0,0]=4 12 B6R0.3 CCC(=O)C(=O)O T5060 [0,1,0,0,0,0|2,0,0]=3 13 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,1,0,0,0,0|2,0,0]=3 14 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.3 NCC(N)C(=O)O T4755 [0,1,0,0,0,0|3,0,0]=4 16 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,1,0,0,0,0|3,0,0]=4 17 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|3,0,0]=4 18 B6R0.4 CCCCC(=O)O T4792 [0,1,0,0,0,0|2,0,0]=3 19 B6R0.4 NCCCC(=O)O T0508 [0,1,0,0,0,0|2,0,0]=3 20 B6R1.2 O=C1CCCC1 T4800 [0,0,0,1,0,0|1,0,0]=2 21 B3R0.2 CC(N)=O BBP01223 [2,0,0,0,0,0|1,0,0]=3 22 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|2,0,0]=4 23 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 24 B3R0.2 O=C([O-])[O-] T3249 [2,0,0,0,0,0|1,1,0]=4 25 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,1]=3 26 B5R0.5 CC(=O)C(=O)O T4804 [1,1,0,0,0,0|1,0,1]=4 27 B5R0.5 CC(=O)C(C)=O T4774 [1,1,0,0,0,0|0,0,1]=3 28 B5R0.5 CC(C)C(=O)O T4769 [1,1,0,0,0,0|1,0,0]=3 29 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,1,0,0,0,0|1,0,0]=3 30 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,0,2]=4 31 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,1,0,0,0,0|1,0,0]=3 32 B5R0.5 C[C@H](O)C(=O)O T4845 [1,1,0,0,0,0|1,0,0]=3 33 B7R0.2 COC(=O)CC(C)=O T4851 [0,2,0,0,0,0|1,0,1]=4 34 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|2,0,0]=4 35 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|2,0,0]=4 36 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|2,0,0]=4 37 B7R0.9 CC(=O)CC(C)(C)N BBP01274 [0,2,0,0,0,0|1,0,0]=3 38 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,2,0,0,0,0|2,0,0]=4 39 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,2,0,0,0,0|2,0,0]=4 40 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,2,0,0,0,0|2,0,0]=4 41 B7R0.4 CCCCCC(=O)O T3944 [0,2,0,0,0,0|2,0,0]=4 42 B7R0.4 NCCCCC(=O)O T5089 [0,2,0,0,0,0|2,0,0]=4 43 B7R0.6 CC(=O)NCC(=O)O T4822 [0,2,0,0,0,0|1,0,1]=4 44 B7R1.2 O=C1CCC(O)N1 BBP01947 [0,1,0,1,0,0|1,0,0]=3 45 B7R1.3 O=C1C=CCCN1 BBP02874 [0,1,0,1,0,0|1,0,1]=4 46 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|2,0,0]=4 47 B7R1.4 N[C@H]1CONC1=O T0710 [0,1,0,1,0,0|2,0,0]=4 48 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,1,0,1,0,0|2,0,0]=4