0 B5R0.5 CC(=O)C(=O)O T4804 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.5 CC(=O)C(C)=O T4774 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.5 CC(C)C(=O)O T4769 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.5 C[C@@H](N)C(=O)O T4811 [0,0,0,0,0,0|1,0,0]=1 4 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [0,0,0,0,0,0|1,0,1]=2 5 B5R0.5 C[C@H](N)C(=O)O TJO2729 [0,0,0,0,0,0|1,0,0]=1 6 B5R0.5 C[C@H](O)C(=O)O T4845 [0,0,0,0,0,0|0,0,0]=0 7 B5R0.5 O=C(O)C(=O)O T2O2680 [0,0,0,0,0,0|1,0,1]=2 8 B5R0.5 O=C(O)C(=O)O T5064 [0,0,0,0,0,0|1,0,1]=2 9 B4R0.1 CCC(=O)O T4908 [1,0,0,0,0,0|0,0,0]=1 10 B4R0.1 CNC(=N)N T4904 [1,0,0,0,0,0|3,0,0]=4 11 B4R0.1 NCC(=O)O T2O2728 [1,0,0,0,0,0|1,0,0]=2 12 B4R0.1 O=CC(=O)O T4843 [1,0,0,0,0,0|0,0,2]=3 13 B6R0.3 CC(CN)C(=O)O T4887 [0,1,0,0,0,0|1,0,0]=2 14 B6R0.3 CCC(=O)C(=O)O T5060 [0,1,0,0,0,0|0,0,2]=3 15 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,1,0,0,0,0|0,0,1]=2 16 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,1,0,0,0,0|1,0,1]=3 17 B6R0.3 NCC(N)C(=O)O T4755 [0,1,0,0,0,0|1,0,0]=2 18 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,1,0,0,0,0|1,0,0]=2 19 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|1,0,0]=2 20 B6R0.7 CC(C)(N)C(=O)O T4831 [0,1,0,0,0,0|1,0,0]=2 21 B6R0.7 CC(C)(O)C(=O)O T4787 [0,1,0,0,0,0|0,0,0]=1 22 B6R0.2 CC(C)=CC(=O)O BBP04714 [0,0,0,0,0,1|1,0,1]=3 23 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,0,1|2,0,0]=3 24 B6R0.2 CC(O)CC(=O)O T4947 [0,0,0,0,0,1|0,0,0]=1 25 B3R0.1 NCCO T4910 [2,0,0,0,0,0|1,0,1]=4 26 B3R0.2 CC(N)=O BBP01223 [2,0,0,0,0,0|1,0,0]=3 27 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 28 B3R0.2 O=C([O-])[O-] T3249 [2,0,0,0,0,0|0,0,2]=4 29 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|1,0,1]=4 30 B5R0.1 CCCC(=O)O T3943 [1,1,0,0,0,0|0,0,0]=2 31 B5R0.1 NCCC(=O)O T0627 [1,1,0,0,0,0|0,0,0]=2 32 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|1,0,0]=3 33 B5R0.3 O=CC(O)CO T4918 [1,1,0,0,0,0|0,0,0]=2 34 B5R0.3 OCC(O)CO BBP03456 [1,1,0,0,0,0|0,0,1]=3 35 B5R0.3 OCC(O)CO T4776 [1,1,0,0,0,0|0,0,1]=3 36 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,1|0,0,2]=4 37 B7R0.9 CC(=O)CC(C)(C)N BBP01274 [0,1,0,0,0,1|2,0,0]=4 38 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,1,0,0,0,1|0,0,0]=2 39 B7R0.9 C[N+](C)(C)CC(=O)O T0019 [0,1,0,0,0,1|2,0,0]=4 40 B7R0.9 O=C(O)CP(=O)(O)O T4729 [0,1,0,0,0,1|2,0,0]=4 41 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,1,0,0,0,1|1,0,1]=4 42 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,1,0,0,0,1|1,0,0]=3 43 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,1,0,0,0,1|0,0,0]=2 44 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|1,0,0]=3 45 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|1,0,0]=3 46 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|1,0,0]=3 47 B7R0.10 OC[C@H](O)[C@H](O)CO BBP01568 [0,2,0,0,0,0|0,0,2]=4 48 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|0,0,2]=4 49 B7R1.2 O=C1CCC(O)N1 BBP01947 [0,0,0,1,0,1|1,0,0]=3 50 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|1,0,0]=3 51 B7R1.4 N[C@H]1CONC1=O T0710 [0,1,0,1,0,0|1,0,0]=3 52 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,1,0,1,0,0|1,0,0]=3 53 B7R0.6 CC(=O)NCC(=O)O T4822 [0,0,0,0,0,2|0,0,2]=4 54 B7R0.6 O=C(O)CCC(=O)O BBP02045 [0,0,0,0,0,2|1,0,1]=4 55 B7R0.6 O=C(O)CCC(=O)O T2719 [0,0,0,0,0,2|1,0,1]=4 56 B7R0.6 O=C(O)\C=C/C(=O)O T4913 [0,0,0,0,0,2|1,0,1]=4 57 B7R0.6 O=C(O)\C=C\C(=O)O BBP00430 [0,0,0,0,0,2|1,0,1]=4 58 B7R0.6 O=C(O)\C=C\C(=O)O T3763 [0,0,0,0,0,2|1,0,1]=4