0 B5R0.3 CCC(C)C=O T5090 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.3 O=CC(O)CO T4918 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.3 OCC(O)CO T4776 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.3 OCC(S)CS T0781 [0,0,0,0,0,0|2,1,1]=4 4 B4R0.1 CC(=O)C=O T19536 [1,0,0,0,0,0|1,0,2]=4 5 B4R0.1 CC(O)CO T5619 [1,0,0,0,0,0|1,0,1]=3 6 B4R0.1 NCC(=O)O T2O2728 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 O=C(O)CO T5985 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 O=CC(=O)O T16356 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 O=CC(=O)O T4843 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.3 CC(CN)C(=O)O T4887 [0,1,0,0,0,0|3,0,0]=4 11 B6R0.3 CC(CO)C(=O)O T19619 [0,1,0,0,0,0|3,0,0]=4 12 B6R0.3 CCC(=O)C(=O)O T5060 [0,1,0,0,0,0|1,0,2]=4 13 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,1,0,0,0,0|1,0,0]=2 14 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,1,0,0,0,0|2,0,0]=3 15 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,1,0,0,0,0|2,0,0]=3 16 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,1,0,0,0,0|3,0,0]=4 17 B6R0.3 NC(CO)C(=O)O T8363 [0,1,0,0,0,0|3,0,0]=4 18 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|3,0,0]=4 19 B6R0.3 NCC(N)C(=O)O T4755 [0,1,0,0,0,0|3,0,0]=4 20 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,1,0,0,0,0|3,0,0]=4 21 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,1,0,0,0,0|3,0,0]=4 22 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,1,0,0,0,0|3,0,0]=4 23 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,1,0,0,0,0|3,0,0]=4 24 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|3,0,0]=4 25 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,1,0,0,0,0|3,0,0]=4 26 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,0]=3 27 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,1,0]=4 28 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,1,0]=4 29 B5R0.1 CC(C)\C=N\O T4930 [1,1,0,0,0,0|2,0,0]=4 30 B5R0.1 CNCC(=O)O T6975 [1,1,0,0,0,0|1,0,1]=4 31 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,0,1]=3 32 B5R0.1 C\C=C\C(=O)O T5301 [1,1,0,0,0,0|1,0,1]=4 33 B5R0.1 NCCC(=O)O T0627 [1,1,0,0,0,0|1,0,1]=4 34 B5R0.1 NCCS(=O)O T5225 [1,1,0,0,0,0|2,0,0]=4 35 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,1,0,0,0,0|1,0,1]=4 36 B5R0.5 C[C@@H](O)C(=O)O T10943 [1,1,0,0,0,0|1,0,0]=3 37 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [1,1,0,0,0,0|1,0,0]=3 38 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,0,1]=3 39 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,1,0,0,0,0|1,0,1]=4 40 B5R0.5 C[C@H](N)C(=O)O TN1003 [1,1,0,0,0,0|1,0,1]=4 41 B5R0.5 C[C@H](O)C(=O)O T4845 [1,1,0,0,0,0|1,0,0]=3 42 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [1,1,0,0,0,0|1,0,0]=3 43 B5R0.2 NCCCCN T22213 [1,1,0,0,0,0|1,0,1]=4 44 B7R0.2 NCC(O)CC(=O)O T0028 [0,2,0,0,0,0|1,0,1]=4 45 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,2,0,0,0,0|1,0,1]=4 46 B7R0.5 CCCC(C)C(=O)O T5685 [0,2,0,0,0,0|2,0,0]=4 47 B7R0.5 CCCC(N)C(=O)O T11054 [0,2,0,0,0,0|2,0,0]=4 48 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|2,0,0]=4 49 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,2,0,0,0,0|2,0,0]=4 50 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,2,0,0,0,0|2,0,0]=4 51 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|2,0,0]=4 52 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,2,0,0,0,0|2,0,0]=4 53 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|2,0,0]=4 54 B7R0.10 OC[C@@H](O)[C@H](O)CO T5218 [0,2,0,0,0,0|1,0,1]=4 55 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|1,0,1]=4 56 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,2,0,0,0,0|1,0,1]=4 57 B7R0.10 O[C@H](CS)[C@@H](O)CS T19299 [0,2,0,0,0,0|1,0,1]=4 58 B7R0.13 CCC(C)(O)C(=O)O T5550 [0,2,0,0,0,0|1,0,0]=3 59 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,2,0,0,0,0|1,0,0]=3 60 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,2,0,0,0,0|2,0,0]=4 61 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,2,0,0,0,0|2,0,0]=4 62 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,2,0,0,0,0|2,0,0]=4 63 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,2,0,0,0,0|2,0,0]=4 64 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,0,1]=4 65 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,0,1]=4 66 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|0,0,2]=4 67 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|2,0,0]=4 68 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|2,0,0]=4 69 B7R1.18 O=C(O)C1CCN1 T8100 [0,1,0,1,0,0|2,0,0]=4 70 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,1,0,1,0,0|2,0,0]=4