0 B4R0.1 CC(=O)C=O T19536 [0,0,0,0,0,0|0,0,4]=4 1 B4R0.1 CC(=O)NO T1592 [0,0,0,0,0,0|1,0,2]=3 2 B4R0.1 CC(O)CO T5619 [0,0,0,0,0,0|0,0,0]=0 3 B4R0.1 C\N=[N+](\C)[O-] T13565 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.1 NC(=O)NO T0676 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 NCC(=O)O T2O2728 [0,0,0,0,0,0|2,0,1]=3 6 B4R0.1 NCC(=O)[O-] T4505 [0,0,0,0,0,0|2,0,2]=4 7 B4R0.1 NCC(=O)[O-] T4512 [0,0,0,0,0,0|2,0,2]=4 8 B4R0.1 NCC(N)=O T3127 [0,0,0,0,0,0|2,0,2]=4 9 B4R0.1 O=C(O)CO T5985 [0,0,0,0,0,0|1,0,1]=2 10 B4R0.1 O=C([O-])CS T8530 [0,0,0,0,0,0|1,1,2]=4 11 B4R0.1 O=C([O-])C[O-] T2410 [0,0,0,0,0,0|1,0,3]=4 12 B4R0.1 O=CC(=O)O T16356 [0,0,0,0,0,0|1,0,3]=4 13 B4R0.1 O=CC(=O)O T4843 [0,0,0,0,0,0|1,0,3]=4 14 B3R0.1 NCCO T22327 [1,0,0,0,0,0|1,0,0]=2 15 B3R0.1 NCCS T1080 [1,0,0,0,0,0|1,1,0]=3 16 B3R0.1 NCCS T6460 [1,0,0,0,0,0|1,1,0]=3 17 B3R0.2 CC(=O)[O-] T8129 [1,0,0,0,0,0|0,0,3]=4 18 B3R0.2 CC(=O)[S-] T22402 [1,0,0,0,0,0|0,1,2]=4 19 B3R0.2 CC(N)=O T7445 [1,0,0,0,0,0|1,0,2]=4 20 B3R0.2 CN(C)C T4827 [1,0,0,0,0,0|2,0,0]=3 21 B3R0.2 CS(C)=O T0341 [1,0,0,0,0,0|1,0,1]=3 22 B3R0.2 O[AlH3](O)O T13545 [1,0,0,0,0,0|2,0,0]=3 23 B5R0.1 CC(C)=CCO T4747 [0,1,0,0,0,0|1,0,1]=3 24 B5R0.1 CC(C)\C=N\O T4930 [0,1,0,0,0,0|1,0,1]=3 25 B5R0.1 CNCC(=O)O T6975 [0,1,0,0,0,0|2,0,1]=4 26 B5R0.1 C[C@@H](O)CCO T19538 [0,1,0,0,0,0|0,0,0]=1 27 B5R0.1 NCCC(=O)O T0627 [0,1,0,0,0,0|2,0,1]=4 28 B5R0.1 NCCS(=O)O T5225 [0,1,0,0,0,0|3,0,0]=4 29 B5R0.1 NOCC(=O)O T5880 [0,1,0,0,0,0|1,0,1]=3 30 B5R0.3 CCC(C)C=O T5090 [0,1,0,0,0,0|1,0,1]=3 31 B5R0.3 O=CC(O)CO T4918 [0,1,0,0,0,0|0,0,1]=2 32 B5R0.3 OCC(O)CO T4776 [0,1,0,0,0,0|0,0,0]=1 33 B5R0.3 OCC(S)CS T0781 [0,1,0,0,0,0|0,1,0]=2 34 B5R0.4 OCC(Br)(Br)Br T0807 [0,1,0,0,0,0|2,0,0]=3 35 B5R0.5 CC(=O)C(=O)O T4804 [0,1,0,0,0,0|0,0,3]=4 36 B5R0.5 C[C@@H](N)C(=O)O T4811 [0,1,0,0,0,0|1,0,1]=3 37 B5R0.5 C[C@@H](O)C(=O)O T10943 [0,1,0,0,0,0|0,0,1]=2 38 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [0,1,0,0,0,0|0,0,2]=3 39 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [0,1,0,0,0,0|0,0,0]=1 40 B5R0.5 C[C@H](N)C(=O)O TJO2729 [0,1,0,0,0,0|1,0,1]=3 41 B5R0.5 C[C@H](N)C(=O)O TN1003 [0,1,0,0,0,0|1,0,1]=3 42 B5R0.5 C[C@H](O)C(=O)O T4845 [0,1,0,0,0,0|0,0,1]=2 43 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [0,1,0,0,0,0|0,0,2]=3 44 B5R0.5 O=C(O)C(=O)O T2O2680 [0,1,0,0,0,0|1,0,2]=4 45 B5R0.5 O=C(O)C(=O)O T5064 [0,1,0,0,0,0|1,0,2]=4 46 B5R1.3 ClCC1CO1 T6344 [0,0,0,1,0,0|1,0,0]=2 47 B5R1.3 ClCC1CO1 T6666 [0,0,0,1,0,0|1,0,0]=2 48 B5R1.3 N#CC1CC1 T0536 [0,0,0,1,0,0|2,0,1]=4 49 B2R0.1 CNC T5309 [2,0,0,0,0,0|1,0,0]=3 50 B2R0.1 CON T21320 [2,0,0,0,0,0|2,0,0]=4 51 B4R0.3 C[N+](C)(C)[O-] T5247 [1,1,0,0,0,0|1,0,1]=4 52 B6R0.2 CC(C)CC(=O)O T5609 [0,2,0,0,0,0|1,0,0]=3 53 B6R0.2 CC(C)CC(N)=O T0361 [0,2,0,0,0,0|1,0,1]=4 54 B6R0.2 CC(O)CC(=O)O T4947 [0,2,0,0,0,0|0,0,0]=2 55 B6R0.2 CN(C)CC(=O)O T4120 [0,2,0,0,0,0|2,0,0]=4 56 B6R0.2 C[C@@H](O)CC(=O)O T5248 [0,2,0,0,0,0|0,0,0]=2 57 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,2,0,0,0,0|0,0,0]=2 58 B6R0.2 O=C(O)CC(=O)O T5291 [0,2,0,0,0,0|1,0,1]=4 59 B6R0.3 CC(CN)C(=O)O T4887 [0,2,0,0,0,0|1,0,0]=3 60 B6R0.3 CC(CO)C(=O)O T19619 [0,2,0,0,0,0|0,0,0]=2 61 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,2,0,0,0,0|0,0,2]=4 62 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,2,0,0,0,0|1,0,1]=4 63 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,2,0,0,0,0|1,0,1]=4 64 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,2,0,0,0,0|1,0,0]=3 65 B6R0.3 NC(CO)C(=O)O T8363 [0,2,0,0,0,0|1,0,0]=3 66 B6R0.3 NC(CS)C(=O)O T8141 [0,2,0,0,0,0|1,0,1]=4 67 B6R0.3 NCC(N)C(=O)O T4755 [0,2,0,0,0,0|1,0,1]=4 68 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,2,0,0,0,0|1,0,1]=4 69 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,2,0,0,0,0|1,0,1]=4 70 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,2,0,0,0,0|1,0,1]=4 71 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,2,0,0,0,0|1,0,0]=3 72 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,2,0,0,0,0|1,0,1]=4 73 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,2,0,0,0,0|1,0,0]=3 74 B6R0.4 O=C(O)\C=C\CO T23473 [0,2,0,0,0,0|1,0,1]=4 75 B6R0.5 C[N+](C)(C)CCO T1039 [0,2,0,0,0,0|2,0,0]=4 76 B6R0.5 C[N+](C)(C)CCO T14341 [0,2,0,0,0,0|2,0,0]=4 77 B6R0.7 CC(C)(N)C(=O)O T4831 [0,2,0,0,0,0|1,0,1]=4 78 B6R0.7 CC(C)(O)C(=O)O T4787 [0,2,0,0,0,0|0,0,1]=3