0 B5R0.1 CCCC(=O)[O-] T1393 [1,0,0,0,0,0|1,0,2]=4 1 B5R0.1 CNCC(=O)O T6975 [1,0,0,0,0,0|2,0,1]=4 2 B5R0.1 C[C@@H](O)CCO T19538 [1,0,0,0,0,0|1,0,1]=3 3 B5R0.1 NCCC(=O)O T0627 [1,0,0,0,0,0|2,0,1]=4 4 B5R0.1 NCCS(=O)O T5225 [1,0,0,0,0,0|3,0,0]=4 5 B5R0.2 NCCCCN T22213 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.3 CCC(C)C=O T5090 [1,0,0,0,0,0|2,0,0]=3 7 B5R0.3 O=CC(O)CO T4918 [1,0,0,0,0,0|2,0,0]=3 8 B5R0.3 OCC(O)CO T4776 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,1,0,0,0,0|2,0,1]=4 10 B7R0.5 CCCC(=O)C(=O)O T13484 [0,1,0,0,0,0|1,0,2]=4 11 B7R0.5 CCCC(C)C(=O)O T5685 [0,1,0,0,0,0|2,0,0]=3 12 B7R0.5 CCCC(N)C(=O)O T11054 [0,1,0,0,0,0|2,0,0]=3 13 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,1,0,0,0,0|2,0,0]=3 14 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,1,0,0,0,0|3,0,0]=4 15 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,1,0,0,0,0|3,0,0]=4 16 B7R0.5 NC(CCS)C(=O)O T4863 [0,1,0,0,0,0|3,0,0]=4 17 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,1,0,0,0,0|3,0,0]=4 18 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,1,0,0,0,0|3,0,0]=4 19 B7R0.10 OC[C@@H](O)[C@H](O)CO T5218 [0,1,0,0,0,0|2,0,1]=4 20 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,1,0,0,0,0|2,0,1]=4 21 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,1,0,0,0,0|2,0,1]=4 22 B7R0.10 O[C@H](CS)[C@@H](O)CS T19299 [0,1,0,0,0,0|2,0,1]=4 23 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,1,0,0|1,0,2]=4 24 B7R1.4 NC1CCSC1=O T5968 [0,0,0,1,0,0|3,0,0]=4 25 B7R1.4 N[C@H]1CCSC1=O T19393 [0,0,0,1,0,0|3,0,0]=4 26 B4R0.1 CC(O)CO T5619 [2,0,0,0,0,0|1,0,1]=4 27 B6R0.2 CC(C)CC(=O)O T5609 [1,1,0,0,0,0|1,0,1]=4 28 B6R0.2 CC(O)CC(=O)O T4947 [1,1,0,0,0,0|1,0,1]=4 29 B6R0.2 C[C@@H](O)CC(=O)O T5248 [1,1,0,0,0,0|1,0,1]=4 30 B6R0.2 C[C@H](O)CC(=O)O T13979 [1,1,0,0,0,0|1,0,1]=4 31 B6R0.3 CC[C@@H](N)C(=O)O T19302 [1,1,0,0,0,0|1,0,1]=4 32 B6R0.3 CC[C@H](N)C(=O)O T5306 [1,1,0,0,0,0|1,0,1]=4 33 B6R0.4 CSCCC(=O)O T5285 [1,1,0,0,0,0|1,0,1]=4 34 B6R0.4 NCCCC(=O)O T0508 [1,1,0,0,0,0|1,0,1]=4 35 B6R0.6 COCCCCO T7022 [1,1,0,0,0,0|1,0,1]=4 36 B6R0.6 NCCCCCN T4895 [1,1,0,0,0,0|1,0,1]=4 37 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,2,0,0,0,0|2,0,0]=4 38 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,2,0,0,0,0|2,0,0]=4 39 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO T5216 [0,2,0,0,0,0|2,0,0]=4 40 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,2,0,0,0,0|2,0,0]=4 41 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,2,0,0,0,0|2,0,0]=4 42 B8R0.23 CC(C)C[C@H](O)C(=O)O T5294 [0,2,0,0,0,0|1,0,0]=3 43 B8R0.3 O=CC[C@H](O)[C@H](O)CO T4818 [0,2,0,0,0,0|1,0,1]=4 44 B8R0.6 CCCCCC(O)CC TN1267 [0,2,0,0,0,0|0,0,2]=4 45 B8R0.8 CCCCC(O)C(=O)O T5224 [0,2,0,0,0,0|1,0,0]=3 46 B8R0.8 CCCC[C@H](N)C(=O)O T4765 [0,2,0,0,0,0|2,0,0]=4 47 B8R0.8 CSCCC(N)C(=O)O TJO2742 [0,2,0,0,0,0|2,0,0]=4 48 B8R0.8 CSCCC(O)C(=O)[O-] T5082 [0,2,0,0,0,0|1,0,0]=3 49 B8R0.8 CSCC[C@H](N)C(=O)O T4844 [0,2,0,0,0,0|2,0,0]=4 50 B8R0.8 C[Se]CCC(N)C(=O)O T1658 [0,2,0,0,0,0|2,0,0]=4 51 B8R0.8 C[Se]CC[C@H](N)C(=O)O T5372 [0,2,0,0,0,0|2,0,0]=4 52 B8R0.8 NCCC[C@@H](N)C(=O)O T0551 [0,2,0,0,0,0|2,0,0]=4 53 B8R0.8 NCCC[C@H](N)C(=O)O T0737 [0,2,0,0,0,0|2,0,0]=4 54 B8R0.8 NCCC[C@H](N)C(=O)O T2O2701 [0,2,0,0,0,0|2,0,0]=4 55 B8R0.9 C=CC(N)CCC(=O)O T0128 [0,2,0,0,0,0|1,0,1]=4 56 B8R1.1 C=CC1CNC(=S)O1 T2S1778 [0,1,0,1,0,0|1,0,1]=4 57 B8R1.1 C=C[C@@H]1CNC(=S)O1 T5S0092 [0,1,0,1,0,0|1,0,1]=4 58 B8R1.5 O[C@@H]1CCCC[C@H]1O T4763 [0,1,0,1,0,0|0,0,2]=4 59 B8R1.50 N[C@H]1CCN(O)C1=O T23298 [0,1,0,1,0,0|2,0,0]=4 60 B8R1.7 O=C(O)[C@@H]1CCCN1 T2O2683 [0,1,0,1,0,0|2,0,0]=4 61 B8R1.7 O=C(O)[C@@H]1CCCN1 TN1593 [0,1,0,1,0,0|2,0,0]=4 62 B8R1.7 O=C(O)[C@H]1CCCN1 T5302 [0,1,0,1,0,0|2,0,0]=4 63 B8R1.78 NC1(C(=O)O)CCC1 T22542 [0,1,0,1,0,0|2,0,0]=4