0 B8R1.4 CC1CCCC(C)N1 T1007 [0,0,0,0,0,0|2,0,1]=3 1 B8R1.4 C[C@@H]1CCN=C(N)S1 T22569 [0,0,0,0,0,0|3,0,0]=3 2 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,0,0,0,0,0|3,0,1]=4 3 B7R1.3 NN1CCCCC1 T0533 [1,0,0,0,0,0|2,0,0]=3 4 B7R1.3 O=C1CCCCO1 T4821 [1,0,0,0,0,0|1,0,0]=2 5 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,1,0,0,0,0|1,0,0]=2 6 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,0,1,0,0,0|2,0,1]=4 7 B7R0.2 COC(=O)CC(C)=O T4851 [0,0,1,0,0,0|2,0,1]=4 8 B7R0.2 NCC(O)CC(=O)O T0028 [0,0,1,0,0,0|3,0,0]=4 9 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,0,1,0,0,0|3,0,0]=4 10 B7R0.4 CCCCCC(C)N T0359 [0,0,1,0,0,0|1,0,1]=3 11 B7R0.4 NCCCCC(=O)O T5089 [0,0,1,0,0,0|2,0,0]=3 12 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,0,1,0|1,0,2]=4 13 B7R1.4 NC1CCSC1=O T5968 [0,0,0,0,1,0|2,0,0]=3 14 B7R1.4 N[C@@H]1CONC1=O T1589 [0,0,0,0,1,0|3,0,0]=4 15 B7R1.4 N[C@H]1CCSC1=O T19393 [0,0,0,0,1,0|2,0,0]=3 16 B7R1.4 N[C@H]1CONC1=O T0710 [0,0,0,0,1,0|3,0,0]=4 17 B6R0.1 COC(=O)CCN T8097 [1,0,1,0,0,0|2,0,0]=4 18 B6R0.2 CC(C)CC(=O)O T5609 [1,0,1,0,0,0|1,0,0]=3 19 B6R0.2 CC(C)CC(N)=O T0361 [1,0,1,0,0,0|1,0,0]=3 20 B6R0.2 CC(O)CC(=O)O T4947 [1,0,1,0,0,0|2,0,0]=4 21 B6R0.2 CN(C)CC(=O)O T4120 [1,0,1,0,0,0|2,0,0]=4 22 B6R0.2 C[C@@H](O)CC(=O)O T5248 [1,0,1,0,0,0|2,0,0]=4 23 B6R0.2 C[C@H](O)CC(=O)O T13979 [1,0,1,0,0,0|2,0,0]=4 24 B6R0.4 CSCCC(=O)O T5285 [1,0,1,0,0,0|2,0,0]=4 25 B6R0.4 NCCCC(=O)O T0508 [1,0,1,0,0,0|2,0,0]=4 26 B6R0.6 CC\C=C/CCO T22295 [1,0,1,0,0,0|1,0,1]=4 27 B6R0.6 COCCCCO T7022 [1,0,1,0,0,0|2,0,0]=4 28 B8R0.2 CCC(C)C(=O)C(=O)O T8264 [0,1,1,0,0,0|1,0,1]=4 29 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,1,1,0,0,0|1,0,0]=3 30 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,1,1,0,0,0|1,0,0]=3 31 B8R0.23 CC(C)C(N)CC(=O)O T5569 [0,1,1,0,0,0|2,0,0]=4 32 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,1,1,0,0,0|1,0,1]=4 33 B8R0.6 CCCCCC(O)CC TN1267 [0,1,1,0,0,0|0,0,2]=4 34 B8R0.7 CC(=O)NCCCCN T7508 [0,1,1,0,0,0|1,0,0]=3 35 B8R0.7 NCCCCCC(=O)O T0881 [0,1,1,0,0,0|1,0,0]=3 36 B8R0.8 CCCCC(O)C(=O)O T5224 [0,1,1,0,0,0|1,0,0]=3 37 B8R0.8 CCCC[C@H](N)C(=O)O T4765 [0,1,1,0,0,0|1,0,0]=3 38 B8R0.8 CSCCC(N)C(=O)O TJO2742 [0,1,1,0,0,0|2,0,0]=4 39 B8R0.8 CSCCC(O)C(=O)[O-] T5082 [0,1,1,0,0,0|2,0,0]=4 40 B8R0.8 CSCC[C@H](N)C(=O)O T4844 [0,1,1,0,0,0|2,0,0]=4 41 B8R0.8 C[Se]CCC(N)C(=O)O T1658 [0,1,1,0,0,0|2,0,0]=4 42 B8R0.8 C[Se]CC[C@H](N)C(=O)O T5372 [0,1,1,0,0,0|2,0,0]=4 43 B8R0.8 NCCC[C@@H](N)C(=O)O T0551 [0,1,1,0,0,0|2,0,0]=4 44 B8R0.8 NCCC[C@H](N)C(=O)O T0737 [0,1,1,0,0,0|2,0,0]=4 45 B8R0.8 NCCC[C@H](N)C(=O)O T2O2701 [0,1,1,0,0,0|2,0,0]=4 46 B8R0.28 CC(C)CCCC(C)N T0043 [0,1,1,0,0,0|1,0,1]=4 47 B8R0.28 CC(C)CCCC(C)N T22389 [0,1,1,0,0,0|1,0,1]=4 48 B8R0.3 O=CC[C@H](O)[C@H](O)CO T4818 [0,1,1,0,0,0|2,0,0]=4 49 B8R1.5 N[C@@H]1CCCC[C@H]1N T0164 [1,1,0,0,0,0|1,0,1]=4 50 B8R1.5 O[C@@H]1CCCC[C@H]1O T4763 [1,1,0,0,0,0|0,0,2]=4 51 B8R1.11 CCN1CCCC1=O T13823 [0,1,0,0,1,0|1,0,0]=3 52 B10R1.113 CN1CCC=C(C(=O)O)C1 T5799 [0,2,0,0,0,0|1,0,1]=4 53 B10R1.113 CN1CCC=C(C(=O)O)C1 TN1398 [0,2,0,0,0,0|1,0,1]=4 54 B10R1.329 CC1=CC(=O)CC(C)(C)C1 T5671 [0,2,0,0,0,0|0,0,2]=4 55 B8R1.7 O=C(O)[C@@H]1CCCN1 T2O2683 [0,0,1,1,0,0|2,0,0]=4 56 B8R1.7 O=C(O)[C@@H]1CCCN1 TN1593 [0,0,1,1,0,0|2,0,0]=4 57 B8R1.7 O=C(O)[C@H]1CCCN1 T5302 [0,0,1,1,0,0|2,0,0]=4 58 B10R2.71 O=C1CC2CCC(C1)N2 T1702 [0,0,0,1,0,1|1,0,0]=3 59 B6R0.3 CC(CN)C(=O)O T4887 [0,0,1,0,1,0|2,0,0]=4 60 B6R0.3 CC(CO)C(=O)O T19619 [0,0,1,0,1,0|2,0,0]=4 61 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,0,1,0,1,0|2,0,0]=4 62 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,0,1,0,1,0|2,0,0]=4 63 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,0,1,0,1,0|2,0,0]=4 64 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,0,1,0,1,0|2,0,0]=4 65 B6R1.2 O=C1NCCN1 T0630 [1,0,0,0,1,0|2,0,0]=4