0 B6R0.3 CC(CN)C(=O)O T4887 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.3 CCC(=O)C(=O)O T5060 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.3 NCC(N)C(=O)O T4755 [0,0,0,0,0,0|1,0,0]=1 5 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,0,0,0,0,0|0,0,0]=0 6 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,0,0,0,0,0|0,1,0]=1 7 B5R0.1 CC(C)=CCO T4747 [1,0,0,0,0,0|2,0,1]=4 8 B5R0.1 CCCC(=O)O T3943 [1,0,0,0,0,0|1,0,0]=2 9 B5R0.1 NCCC(=O)O T0627 [1,0,0,0,0,0|1,0,0]=2 10 B5R0.3 CCC(C)C=O T5090 [1,0,0,0,0,0|2,0,0]=3 11 B5R0.3 O=CC(O)CO T4918 [1,0,0,0,0,0|1,0,0]=2 12 B5R0.3 OCC(O)CO BBP03456 [1,0,0,0,0,0|1,0,1]=3 13 B5R0.3 OCC(O)CO T4776 [1,0,0,0,0,0|1,0,1]=3 14 B5R0.5 CC(=O)C(=O)O T4804 [1,0,0,0,0,0|1,0,1]=3 15 B5R0.5 CC(=O)C(C)=O T4774 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.5 CC(C)C(=O)O T4769 [1,0,0,0,0,0|1,0,0]=2 17 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,0,0,0,0,0|0,0,0]=1 18 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,0,0,0,0,0|0,0,0]=1 20 B5R0.5 C[C@H](O)C(=O)O T4845 [1,0,0,0,0,0|1,0,0]=2 21 B5R0.5 O=C(O)C(=O)O T2O2680 [1,0,0,0,0,0|1,0,1]=3 22 B5R0.5 O=C(O)C(=O)O T5064 [1,0,0,0,0,0|1,0,1]=3 23 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,1,0,0,0,0|1,0,0]=2 24 B7R0.5 NC(CCS)C(=O)O T4863 [0,1,0,0,0,0|0,1,0]=2 25 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,1,0,0,0,0|0,0,0]=1 26 B7R0.10 OC[C@H](O)[C@H](O)CO BBP01568 [0,1,0,0,0,0|1,0,2]=4 27 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,1,0,0,0,0|1,0,2]=4 28 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,1,0,0,0,0|1,0,1]=3 29 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,1,0,0,0,0|1,0,0]=2 30 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,1,0,0,0,0|0,0,0]=1 31 B7R1.4 N[C@@H]1CONC1=O T1589 [0,0,0,1,0,0|1,0,0]=2 32 B7R1.4 N[C@H]1CONC1=O T0710 [0,0,0,1,0,0|1,0,0]=2 33 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,0,0,1,0,0|1,0,0]=2 34 B4R0.1 CCC(=O)O T4908 [2,0,0,0,0,0|0,0,0]=2 35 B4R0.1 NCC(=O)O T2O2728 [2,0,0,0,0,0|0,0,0]=2 36 B4R0.1 O=CC(=O)O T4843 [2,0,0,0,0,0|0,0,2]=4 37 B4R0.2 CCCCO T7023 [2,0,0,0,0,0|1,0,1]=4 38 B6R0.2 CC(C)CC(N)=O T0361 [1,1,0,0,0,0|2,0,0]=4 39 B6R0.2 CC(O)CC(=O)O T4947 [1,1,0,0,0,0|0,0,0]=2 40 B6R0.4 CCCCC(=O)O T4792 [1,1,0,0,0,0|1,0,0]=3 41 B6R0.4 NCCCC(=O)O T0508 [1,1,0,0,0,0|1,0,0]=3 42 B6R0.5 NCCP(=O)(O)O T4703 [1,1,0,0,0,0|2,0,0]=4 43 B6R0.5 NCCS(=O)(=O)O T0022 [1,1,0,0,0,0|2,0,0]=4 44 B6R0.7 CC(C)(N)C(=O)O T4831 [1,1,0,0,0,0|0,0,0]=2 45 B6R0.7 CC(C)(O)C(=O)O T4787 [1,1,0,0,0,0|1,0,0]=3 46 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,1,0,0,0,1|2,0,0]=4 47 B8R0.23 NC(=O)C[C@H](N)C(=O)O T2O2774 [0,1,0,0,0,1|1,0,1]=4 48 B8R0.23 N[C@@H](CC(=O)O)C(=O)O T2O2731 [0,1,0,0,0,1|0,0,1]=3 49 B8R0.23 N[C@H](CC(=O)O)C(=O)O T4885 [0,1,0,0,0,1|0,0,1]=3 50 B8R0.23 O=C(O)CC(O)C(=O)O T2S0850 [0,1,0,0,0,1|1,0,1]=4 51 B8R0.23 O=C(O)C[C@H](O)C(=O)O T4838 [0,1,0,0,0,1|1,0,1]=4 52 B8R0.3 O=CC[C@H](O)[C@H](O)CO T4818 [0,2,0,0,0,0|1,0,1]=4 53 B8R0.8 CCCC[C@H](N)C(=O)O T4765 [0,2,0,0,0,0|1,0,0]=3 54 B8R0.8 CSCCC(N)C(=O)O TJO2742 [0,2,0,0,0,0|0,1,0]=3 55 B8R0.8 CSCC[C@H](N)C(=O)O T4844 [0,2,0,0,0,0|0,1,0]=3 56 B8R0.8 C[Se]CCC(N)C(=O)O T1658 [0,2,0,0,0,0|0,1,0]=3 57 B8R0.8 NCCC[C@@H](N)C(=O)O T0551 [0,2,0,0,0,0|1,0,0]=3 58 B8R0.8 NCCC[C@H](N)C(=O)O T0737 [0,2,0,0,0,0|1,0,0]=3 59 B8R0.8 NCCC[C@H](N)C(=O)O T2O2701 [0,2,0,0,0,0|1,0,0]=3 60 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O T0983 [0,2,0,0,0,0|0,1,0]=3 61 B6R1.2 O=C1CCCC1 T4800 [1,0,0,1,0,0|2,0,0]=4 62 B8R1.1 O=C1CC[C@H](CO)C1 BBP00686 [0,0,0,1,0,1|2,0,0]=4 63 B8R1.7 O=C(O)[C@@H]1CCCN1 BBP00795 [0,1,0,1,0,0|1,0,0]=3 64 B8R1.7 O=C(O)[C@@H]1CCCN1 T2O2683 [0,1,0,1,0,0|1,0,0]=3