0 B7R0.6 CC(=O)NCC(=O)O T4822 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.6 O=C(O)CCC(=O)O BBP02045 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.6 O=C(O)CCC(=O)O T2719 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.6 O=C(O)CC[N+](=O)[O-] BBP03547 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.6 O=C(O)CC[N+](=O)[O-] T3009 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.6 O=C(O)\C=C/C(=O)O T4913 [0,0,0,0,0,0|1,0,2]=3 6 B7R0.6 O=C(O)\C=C\C(=O)O BBP00430 [0,0,0,0,0,0|1,0,2]=3 7 B7R0.6 O=C(O)\C=C\C(=O)O T3763 [0,0,0,0,0,0|1,0,2]=3 8 B6R0.4 CCCCC(=O)O T4792 [1,0,0,0,0,0|0,0,1]=2 9 B6R0.4 NCCCC(=O)O T0508 [1,0,0,0,0,0|1,0,1]=3 10 B8R0.9 COC(=O)CCC(C)=O BBP00556 [0,1,0,0,0,0|0,0,0]=1 11 B8R0.9 NCC(=O)CCC(=O)O T1662 [0,1,0,0,0,0|0,0,0]=1 12 B8R0.23 C=C(CC(=O)O)C(=O)O T4837 [0,1,0,0,0,0|1,0,1]=3 13 B8R0.23 CC(=O)N[C@@H](C)C(=O)O T4839 [0,1,0,0,0,0|1,0,0]=2 14 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,1,0,0,0,0|1,0,2]=4 15 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,1,0,0,0,0|1,0,1]=3 16 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,1,0,0,0,0|1,0,1]=3 17 B8R0.23 CN(CC(=O)O)C(=N)N T4883 [0,1,0,0,0,0|3,0,0]=4 18 B8R0.23 NC(=O)C[C@H](N)C(=O)O T2O2774 [0,1,0,0,0,0|1,0,0]=2 19 B8R0.23 N[C@@H](CC(=O)O)C(=O)O T2O2731 [0,1,0,0,0,0|1,0,0]=2 20 B8R0.23 N[C@H](CC(=O)O)C(=O)O T4885 [0,1,0,0,0,0|1,0,0]=2 21 B8R0.23 O=C(O)CC(=O)C(=O)O T4862 [0,1,0,0,0,0|1,0,1]=3 22 B8R0.23 O=C(O)CC(O)C(=O)O T2S0850 [0,1,0,0,0,0|1,0,0]=2 23 B8R0.23 O=C(O)C[C@H](O)C(=O)O T4838 [0,1,0,0,0,0|1,0,0]=2 24 B6R0.2 CC(C)=CC(=O)O BBP04714 [0,0,0,0,1,0|1,0,1]=3 25 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,1,0|2,0,1]=4 26 B6R0.2 CC(O)CC(=O)O T4947 [0,0,0,0,1,0|0,0,2]=3 27 B8R0.28 NC(=O)NCCC(=O)O T4919 [0,0,0,0,0,1|1,0,0]=2 28 B8R0.28 O=C(O)CCCC(=O)O T4794 [0,0,0,0,0,1|1,0,0]=2 29 B5R0.1 CC(C)=CCO T4747 [2,0,0,0,0,0|1,0,1]=4 30 B5R0.1 CCCC(=O)O T3943 [2,0,0,0,0,0|0,0,0]=2 31 B5R0.1 NCCC(=O)O T0627 [2,0,0,0,0,0|1,0,0]=3 32 B7R0.4 CCCCCC(=O)O T3944 [1,1,0,0,0,0|0,0,1]=3 33 B7R0.4 NCCCCC(=O)O T5089 [1,1,0,0,0,0|0,0,1]=3 34 B7R0.5 CCC[C@H](N)C(=O)O T4788 [1,1,0,0,0,0|0,0,1]=3 35 B7R0.5 NC(CCS)C(=O)O T4863 [1,1,0,0,0,0|0,1,1]=4 36 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [1,1,0,0,0,0|0,0,2]=4 37 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,1,0,0,1,0|0,0,2]=4 38 B7R0.9 C[N+](C)(C)CC(=O)O T0019 [0,1,0,0,1,0|2,0,0]=4 39 B7R0.9 O=C(O)CP(=O)(O)O T4729 [0,1,0,0,1,0|2,0,0]=4 40 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,1,0,0,1,0|1,0,0]=3 41 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,1,0,0,1,0|1,0,1]=4 42 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,1,0,0,1,0|0,0,2]=4 43 B9R0.1 COC(=O)CCCC(=O)O T4764 [0,1,0,0,0,1|0,0,0]=2 44 B9R0.7 CC(=O)OC[C@H](N)C(=O)O T4722 [0,1,0,0,0,1|0,0,0]=2 45 B9R0.7 NC(=O)CCC(N)C(=O)O T0326 [0,1,0,0,0,1|1,0,0]=3 46 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O T6468 [0,1,0,0,0,1|1,0,0]=3 47 B9R0.7 NC(=O)CC[C@H](N)C(=O)O T0326L [0,1,0,0,0,1|1,0,0]=3 48 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O T2A2497 [0,1,0,0,0,1|1,0,0]=3 49 B9R0.53 CC(CC(=O)O)CC(=O)O T4766 [0,1,0,0,0,1|1,0,0]=3 50 B9R0.42 COC(=O)C[C@H](O)C(=O)O BBP00069 [0,2,0,0,0,0|0,0,0]=2 51 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O T0875 [0,2,0,0,0,0|1,0,0]=3 52 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O T5083 [0,2,0,0,0,0|2,0,0]=4 53 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O T2P2919 [0,2,0,0,0,0|0,0,2]=4 54 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O T4906 [0,2,0,0,0,0|1,0,0]=3 55 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O T5059 [0,2,0,0,0,0|1,0,0]=3 56 B7R1.2 O=C1CCC(O)N1 BBP01947 [1,0,0,1,0,0|1,0,1]=4 57 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 T2A2476 [0,0,0,1,0,1|0,0,2]=4 58 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 T4712 [0,0,0,1,0,1|0,0,2]=4 59 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 T0507 [0,0,0,1,0,1|1,0,0]=3 60 B9R1.35 O=C1CC[C@H](C(=O)O)N1 T4814 [0,0,0,1,0,1|1,0,0]=3 61 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,0,0,1,0,1|1,0,1]=4 62 B5R0.5 CC(=O)C(=O)O T4804 [0,0,0,0,2,0|0,0,0]=2 63 B5R0.5 CC(=O)C(C)=O T4774 [0,0,0,0,2,0|1,0,0]=3 64 B5R0.5 CC(C)C(=O)O T4769 [0,0,0,0,2,0|1,0,1]=4 65 B5R0.5 C[C@@H](N)C(=O)O T4811 [0,0,0,0,2,0|1,0,1]=4 66 B5R0.5 C[C@H](N)C(=O)O TJO2729 [0,0,0,0,2,0|1,0,1]=4 67 B5R0.5 C[C@H](O)C(=O)O T4845 [0,0,0,0,2,0|0,0,2]=4 68 B5R0.5 O=C(O)C(=O)O T2O2680 [0,0,0,0,2,0|1,0,0]=3 69 B5R0.5 O=C(O)C(=O)O T5064 [0,0,0,0,2,0|1,0,0]=3 70 B9R0.55 CC(=O)NCCCC(=O)O T4728 [0,0,0,0,0,2|0,0,0]=2 71 B9R0.55 N=C(N)NCCCC(=O)O T4927 [0,0,0,0,0,2|2,0,0]=4