0 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.5 NC(CCS)C(=O)O T4863 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.3 CC(CN)C(=O)O T4887 [1,0,0,0,0,0|1,0,0]=2 4 B6R0.3 CCC(=O)C(=O)O T5060 [1,0,0,0,0,0|1,0,1]=3 5 B6R0.3 CCC(O)C(=O)[O-] T4738 [1,0,0,0,0,0|1,0,1]=3 6 B6R0.3 C\C=C(\C)C(=O)O T3328 [1,0,0,0,0,0|0,0,2]=3 7 B6R0.3 NCC(N)C(=O)O T4755 [1,0,0,0,0,0|2,0,0]=3 8 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.4 CCCCC(=O)O T4792 [1,0,0,0,0,0|0,0,0]=1 11 B6R0.4 NCCCC(=O)O T0508 [1,0,0,0,0,0|1,0,0]=2 12 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,1,0,0,0,0|1,0,0]=2 13 B8R0.8 CCCC[C@H](N)C(=O)O T4765 [0,1,0,0,0,0|1,0,0]=2 14 B8R0.8 CSCCC(N)C(=O)O TJO2742 [0,1,0,0,0,0|1,0,0]=2 15 B8R0.8 CSCC[C@H](N)C(=O)O T4844 [0,1,0,0,0,0|1,0,0]=2 16 B8R0.8 C[Se]CCC(N)C(=O)O T1658 [0,1,0,0,0,0|1,0,0]=2 17 B8R0.8 NCCC[C@@H](N)C(=O)O T0551 [0,1,0,0,0,0|1,0,0]=2 18 B8R0.8 NCCC[C@H](N)C(=O)O T0737 [0,1,0,0,0,0|1,0,0]=2 19 B8R0.8 NCCC[C@H](N)C(=O)O T2O2701 [0,1,0,0,0,0|1,0,0]=2 20 B8R0.23 CC(=O)N[C@@H](C)C(=O)O T4839 [0,1,0,0,0,0|1,0,1]=3 21 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,1,0,0,0,0|1,0,1]=3 22 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,1,0,0,0,0|1,0,0]=2 23 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,1,0,0,0,0|1,0,0]=2 24 B8R0.23 NC(=O)C[C@H](N)C(=O)O T2O2774 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.23 N[C@@H](CC(=O)O)C(=O)O T2O2731 [0,1,0,0,0,0|2,0,1]=4 26 B8R0.23 N[C@H](CC(=O)O)C(=O)O T4885 [0,1,0,0,0,0|2,0,1]=4 27 B8R0.23 O=C(O)CC(O)C(=O)O T2S0850 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.23 O=C(O)C[C@H](O)C(=O)O T4838 [0,1,0,0,0,0|2,0,1]=4 29 B8R1.7 O=C(O)[C@@H]1CCCN1 BBP00795 [0,0,0,1,0,0|1,0,0]=2 30 B8R1.7 O=C(O)[C@@H]1CCCN1 T2O2683 [0,0,0,1,0,0|1,0,0]=2 31 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,0,0,0,0,1|2,0,1]=4 32 B5R0.1 CCCC(=O)O T3943 [2,0,0,0,0,0|0,0,0]=2 33 B5R0.1 NCCC(=O)O T0627 [2,0,0,0,0,0|1,0,0]=3 34 B5R0.3 CCC(C)C=O T5090 [2,0,0,0,0,0|0,0,0]=2 35 B5R0.3 O=CC(O)CO T4918 [2,0,0,0,0,0|2,0,0]=4 36 B5R0.5 CC(=O)C(=O)O T4804 [2,0,0,0,0,0|1,0,1]=4 37 B5R0.5 CC(C)C(=O)O T4769 [2,0,0,0,0,0|0,0,0]=2 38 B5R0.5 C[C@@H](N)C(=O)O T4811 [2,0,0,0,0,0|1,0,0]=3 39 B5R0.5 C[C@H](N)C(=O)O TJO2729 [2,0,0,0,0,0|1,0,0]=3 40 B5R0.5 C[C@H](O)C(=O)O T4845 [2,0,0,0,0,0|1,0,0]=3 41 B7R0.16 CC(C(=O)O)C(=O)O T4817 [1,1,0,0,0,0|1,0,1]=4 42 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [1,1,0,0,0,0|1,0,0]=3 43 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [1,1,0,0,0,0|1,0,0]=3 44 B7R0.4 CCCCCC(=O)O T3944 [1,1,0,0,0,0|0,0,0]=2 45 B7R0.4 NCCCCC(=O)O T5089 [1,1,0,0,0,0|0,0,0]=2 46 B7R0.6 CC(=O)NCC(=O)O T4822 [1,1,0,0,0,0|1,0,1]=4 47 B7R0.6 O=C(O)CCC(=O)O BBP02045 [1,1,0,0,0,0|1,0,1]=4 48 B7R0.6 O=C(O)CCC(=O)O T2719 [1,1,0,0,0,0|1,0,1]=4 49 B7R0.6 O=C(O)CC[N+](=O)[O-] BBP03547 [1,1,0,0,0,0|2,0,0]=4 50 B7R0.6 O=C(O)CC[N+](=O)[O-] T3009 [1,1,0,0,0,0|2,0,0]=4 51 B7R0.8 NCCCS(=O)(=O)O T0883 [1,1,0,0,0,0|2,0,0]=4 52 B9R0.53 CC(CC(=O)O)CC(=O)O T4766 [0,1,0,0,0,1|1,0,1]=4 53 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O T2P2919 [0,2,0,0,0,0|1,0,0]=3 54 B9R0.7 CC(=O)OC[C@H](N)C(=O)O T4722 [0,2,0,0,0,0|1,0,1]=4 55 B9R0.7 NC(=O)CCC(N)C(=O)O T0326 [0,2,0,0,0,0|1,0,1]=4 56 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O T6468 [0,2,0,0,0,0|1,0,1]=4 57 B9R0.7 NC(=O)CC[C@H](N)C(=O)O T0326L [0,2,0,0,0,0|1,0,1]=4 58 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O T2A2497 [0,2,0,0,0,0|1,0,1]=4 59 B9R0.42 COC(=O)C[C@H](O)C(=O)O BBP00069 [0,2,0,0,0,0|1,0,1]=4 60 B9R0.47 C=CCSC[C@H](N)C(=O)O T2772 [0,2,0,0,0,0|1,0,1]=4 61 B9R0.47 NCCCC[C@H](N)C(=O)O T2A2498 [0,2,0,0,0,0|1,0,0]=3 62 B9R0.15 CCCC(CCC)C(=O)O T7064 [0,2,0,0,0,0|0,0,0]=2 63 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O T0875 [0,2,0,0,0,0|1,0,1]=4 64 B7R1.19 NC1(C(=O)O)CC1 T4752 [1,0,0,1,0,0|1,0,0]=3 65 B9R1.3 O=C1NCCC(O)C1Cl BBP02836 [0,1,0,1,0,0|2,0,0]=4 66 B9R1.6 O=C(O)C1CCCCN1 T4819 [0,1,0,1,0,0|0,0,0]=2 67 B9R1.6 O=C(O)[C@@H]1CCCCN1 T4762 [0,1,0,1,0,0|0,0,0]=2 68 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 T2A2476 [0,1,0,1,0,0|1,0,0]=3 69 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 T4712 [0,1,0,1,0,0|1,0,0]=3 70 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 T0507 [0,1,0,1,0,0|1,0,1]=4 71 B9R1.35 O=C1CC[C@H](C(=O)O)N1 T4814 [0,1,0,1,0,0|1,0,1]=4