0 B8R0.23 CC(=O)N[C@@H](C)C(=O)O T4839 [0,0,0,0,0,0|2,0,2]=4 1 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,0,0,0,0,0|1,0,1]=2 2 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,0,0,0,0,0|1,0,2]=3 3 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,0,0,0,0,0|1,0,2]=3 4 B8R0.23 CC(C)C[C@H](O)C(=O)O T5294 [0,0,0,0,0,0|1,0,2]=3 5 B8R0.23 C\C(=C/C(=O)O)C(=O)O T20880 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.23 C\C(=C\C(=O)O)C(=O)O T4525 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.5 CCCC(=O)C(=O)O T13484 [1,0,0,0,0,0|1,0,1]=3 8 B7R0.5 CCCC(C)C(=O)O T5685 [1,0,0,0,0,0|0,0,2]=3 9 B7R0.5 CCCC(N)C(=O)O T11054 [1,0,0,0,0,0|1,0,2]=4 10 B7R0.5 CCC[C@H](N)C(=O)O T4788 [1,0,0,0,0,0|1,0,2]=4 11 B7R0.6 NC(=O)\C=C/C(=O)O T4905 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.6 O=C(O)\C=C/C(=O)O T4913 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.6 O=C(O)\C=C\C(=O)O T2769 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.6 O=C(O)\C=C\C(=O)O T3763 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,0,0,0,1,0|1,0,0]=2 16 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,0,0,0,1,0|1,0,1]=3 17 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,0,0,0,1,0|1,0,1]=3 18 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,0,0,0,1,0|2,0,1]=4 19 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,0,0,0,1,0|2,0,1]=4 20 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,0,0,0,1,0|2,0,1]=4 21 B6R0.2 CC(C)=CC(=O)O T5305 [2,0,0,0,0,0|1,0,1]=4 22 B6R0.2 CC(C)CC(=O)O T5609 [2,0,0,0,0,0|1,0,1]=4 23 B6R0.2 CC(C)CC(N)=O T0361 [2,0,0,0,0,0|1,0,1]=4 24 B6R0.4 NC\C=C\C(=O)O T23414 [2,0,0,0,0,0|1,0,0]=3 25 B6R0.4 O=C(O)\C=C\CO T23473 [2,0,0,0,0,0|1,0,0]=3 26 B6R0.3 CC(CN)C(=O)O T4887 [2,0,0,0,0,0|1,0,1]=4 27 B6R0.3 CC(CO)C(=O)O T19619 [2,0,0,0,0,0|1,0,1]=4 28 B6R0.3 CCC(=O)C(=O)O T5060 [2,0,0,0,0,0|1,0,0]=3 29 B6R0.3 CC[C@@H](N)C(=O)O T19302 [2,0,0,0,0,0|1,0,1]=4 30 B6R0.3 CC[C@H](N)C(=O)O T5306 [2,0,0,0,0,0|1,0,1]=4 31 B6R0.3 C[C@@H](CN)C(=O)O T7357 [2,0,0,0,0,0|1,0,1]=4 32 B6R0.3 C\C=C(/C)C(=O)O T5542 [2,0,0,0,0,0|0,0,0]=2 33 B6R0.3 C\C=C(\C)C(=O)O T3328 [2,0,0,0,0,0|0,0,0]=2 34 B6R0.3 O=C(O)C(=O)CBr T5882 [2,0,0,0,0,0|2,0,0]=4 35 B8R0.27 CC(C)(S)C(N)C(=O)O T0983L [0,1,0,0,1,0|1,0,1]=4 36 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O T0983 [0,1,0,0,1,0|1,0,1]=4 37 B8R1.7 O=C(O)[C@@H]1CCCN1 T2O2683 [1,0,0,1,0,0|1,0,1]=4 38 B8R1.7 O=C(O)[C@@H]1CCCN1 TN1593 [1,0,0,1,0,0|1,0,1]=4 39 B8R1.7 O=C(O)[C@H]1CCCN1 T5302 [1,0,0,1,0,0|1,0,1]=4 40 B10R1.329 CC1=CC(=O)CC(C)(C)C1 T5671 [0,0,0,1,0,1|1,0,1]=4 41 B10R1.271 CN1C(=O)OC(C)(C)C1=O T0283 [0,1,0,1,0,0|1,0,0]=3 42 B10R1.113 CN1CCC=C(C(=O)O)C1 T5799 [0,1,0,1,0,0|1,0,1]=4 43 B10R1.113 CN1CCC=C(C(=O)O)C1 TN1398 [0,1,0,1,0,0|1,0,1]=4