0 B5R0.3 C#C[C@@H](N)CO F30988 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.3 C=C[C@@H](N)CC 68012 [0,0,0,0,0,0|1,0,0]=1 2 B5R0.3 C=C[C@@H](N)CO Y14326 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.3 NC(CF)CF 83730 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.1 C=C[C@H](C)N N11431 [1,0,0,0,0,0|1,0,0]=2 5 B4R0.1 C[C@H](N)C#N 96735 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.1 C[C@H](N)CF AC1331 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.2 CNCCF AC6046 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.1 CC[C@H](N)CC#N Y13628 [0,1,0,0,0,0|1,0,2]=4 9 B6R0.3 C=C[C@H](N)C(=O)O F31036 [0,1,0,0,0,0|2,0,1]=4 10 B6R0.3 CC(C)[C@@H](N)CO Y13602 [0,1,0,0,0,0|2,0,1]=4 11 B6R0.3 C[C@@H](CN)C(=O)O 31999 [0,1,0,0,0,0|3,0,0]=4 12 B6R0.9 C\C=C(\C=O)CC AC9866 [0,1,0,0,0,0|0,0,3]=4 13 B6R1.2 Cl[C@H]1CCNC1 W15837 [0,0,0,1,0,0|2,0,1]=4 14 B6R1.4 C[C@@H]1NC[C@@H]1F AT24721 [0,0,0,1,0,0|2,0,1]=4 15 B6R1.4 C[C@@H]1NC[C@@H]1O P18431 [0,0,0,1,0,0|1,0,1]=3 16 B6R1.4 C[C@@H]1NC[C@@H]1O P18432 [0,0,0,1,0,0|1,0,1]=3 17 B6R1.4 C[C@@H]1NC[C@@H]1O P18433 [0,0,0,1,0,0|1,0,1]=3 18 B6R1.4 N[C@H]1CC[C@@H]1O D72719 [0,0,0,1,0,0|1,0,1]=3 19 B6R1.4 N[C@H]1CC[C@@H]1O P20951 [0,0,0,1,0,0|1,0,1]=3 20 B6R1.4 N[C@H]1CC[C@@H]1O P20952 [0,0,0,1,0,0|1,0,1]=3 21 B6R1.4 N[C@H]1CNC1=O P11921 [0,0,0,1,0,0|3,0,0]=4 22 B6R1.4 O[C@H]1CC[C@H]1O AT10951 [0,0,0,1,0,0|1,0,1]=3 23 B6R1.6 C#CC1CCC1 P19139 [0,0,0,1,0,0|1,0,2]=4 24 B6R1.6 N#CC1CCN1 AT24531 [0,0,0,1,0,0|2,0,1]=4 25 B6R1.6 NC[C@H]1CCO1 P21081 [0,0,0,1,0,0|1,0,1]=3 26 B6R1.7 C=CC1(O)CC1 F53569 [0,0,0,1,0,0|0,0,0]=1 27 B6R1.7 CC1(CBr)CC1 D96531 [0,0,0,1,0,0|2,0,1]=4 28 B6R1.7 NCC1(F)CC1 P18486 [0,0,0,1,0,0|2,0,1]=4 29 B6R1.7 OCC1(Cl)CC1 96433 [0,0,0,1,0,0|2,0,1]=4 30 B6R1.8 C[C@@H]1C[C@@H]1CO 55221 [0,0,0,1,0,0|2,0,1]=4 31 B5R0.1 C=CC[C@H](C)N D84793 [1,1,0,0,0,0|1,0,0]=3 32 B5R0.5 CC(N)C(C)O Y13729 [1,1,0,0,0,0|0,0,1]=3 33 B5R0.5 C[C@H](N)[C@H](C)O F16993 [1,1,0,0,0,0|0,0,1]=3 34 B5R0.2 CSCCCCl Y14621 [1,1,0,0,0,0|1,0,1]=4 35 B5R0.2 N#CCCC=O F20778 [1,1,0,0,0,0|1,0,1]=4 36 B7R0.11 CCC(C)(C)CC=O Y14611 [0,2,0,0,0,0|1,0,1]=4 37 B7R0.11 C[C@@](O)(CO)CCO A11223 [0,2,0,0,0,0|1,0,1]=4 38 B5R1.4 N[C@H]1C[C@@H]1O C93527 [1,0,0,1,0,0|1,0,1]=4 39 B5R1.5 NC1(O)CC1 92034 [1,0,0,1,0,0|1,0,0]=3 40 B7R1.1 C#C[C@H]1CCOC1 38451 [0,1,0,1,0,0|0,0,2]=4 41 B7R1.1 OC[C@@H]1C=CCC1 74782 [0,1,0,1,0,0|0,0,0]=2 42 B7R1.2 C[C@@H]1C[C@H](O)CN1 W10042 [0,1,0,1,0,0|1,0,1]=4 43 B7R1.2 C[C@H]1C[C@H](O)CN1 P15836 [0,1,0,1,0,0|1,0,1]=4 44 B7R1.2 C[C@H]1C[C@H](O)CN1 W10041 [0,1,0,1,0,0|1,0,1]=4 45 B7R1.2 N[C@@H]1CCC(=O)N1 D72820 [0,1,0,1,0,0|2,0,0]=4 46 B7R1.2 N[C@H]1CC[C@H](O)C1 31095 [0,1,0,1,0,0|0,0,2]=4 47 B7R1.2 N[C@H]1CC[C@H](O)C1 P11035 [0,1,0,1,0,0|0,0,2]=4 48 B7R1.2 N[C@H]1CC[C@H](O)C1 W10025 [0,1,0,1,0,0|0,0,2]=4 49 B7R1.2 O=C1C=C[C@@H](O)C1 86273 [0,1,0,1,0,0|0,0,1]=3 50 B7R1.2 O[C@H]1CC[C@H](O)C1 P18410 [0,1,0,1,0,0|0,0,2]=4 51 B7R1.4 C[C@@H]1NCC[C@@H]1O C77439 [0,1,0,1,0,0|0,0,2]=4 52 B7R1.4 C[C@H]1CCNC1=O D72754 [0,1,0,1,0,0|2,0,0]=4 53 B7R1.4 C[C@H]1NCC[C@@H]1O AT22501 [0,1,0,1,0,0|0,0,2]=4 54 B7R1.4 C[C@H]1NCC[C@@H]1O P21062 [0,1,0,1,0,0|0,0,2]=4 55 B7R1.4 N[C@@H]1COC[C@@H]1O P16454 [0,1,0,1,0,0|1,0,1]=4 56 B7R1.4 O[C@@H]1CNC[C@@H]1F P15723 [0,1,0,1,0,0|1,0,1]=4 57 B7R1.6 BrCC[C@H]1CCO1 D79156 [0,1,0,1,0,0|0,0,2]=4 58 B7R1.6 ICC[C@H]1CCO1 D79155 [0,1,0,1,0,0|0,0,2]=4 59 B7R1.6 NCC[C@H]1CCO1 D79157 [0,1,0,1,0,0|0,0,2]=4 60 B7R1.6 NCC[C@H]1CCO1 P17247 [0,1,0,1,0,0|0,0,2]=4 61 B7R1.6 OCC[C@H]1CCO1 D84844 [0,1,0,1,0,0|0,0,2]=4 62 B7R1.6 OCC[C@H]1CCO1 P19429 [0,1,0,1,0,0|0,0,2]=4 63 B7R1.8 CO[C@H]1CC[C@@H]1N P20347 [0,1,0,1,0,0|1,0,1]=4 64 B7R1.8 OCC1CCC1F P19725 [0,1,0,1,0,0|1,0,1]=4 65 B7R1.8 OCC1CCC1O P20965 [0,1,0,1,0,0|0,0,2]=4 66 B7R1.25 C#CC1(O)CCC1 D96869 [0,1,0,1,0,0|0,0,2]=4 67 B7R1.25 C[C@]1(CO)CCO1 CS1015 [0,1,0,1,0,0|1,0,1]=4 68 B7R1.25 OCC1(O)CNC1 P14885 [0,1,0,1,0,0|1,0,1]=4 69 B7R1.25 OCC1(O)COC1 P16013 [0,1,0,1,0,0|1,0,1]=4 70 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O 55219 [0,1,0,1,0,0|2,0,0]=4 71 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P17920 [0,1,0,1,0,0|2,0,0]=4 72 B7R1.17 CC1(C)CC[C@@H]1O P17222 [0,1,0,1,0,0|0,0,2]=4 73 B7R1.18 O=C(O)[C@@H]1CCO1 P18794 [0,1,0,1,0,0|1,0,0]=3 74 B7R1.18 O=C(O)[C@@H]1CCO1 P18795 [0,1,0,1,0,0|1,0,0]=3 75 B7R1.14 C[C@]1(O)CCNC1 95716 [0,1,0,1,0,0|1,0,1]=4 76 B7R1.14 C[C@]1(O)CCNC1 P15825 [0,1,0,1,0,0|1,0,1]=4 77 B7R1.14 C[C@]1(O)CCNC1 P15831 [0,1,0,1,0,0|1,0,1]=4 78 B7R1.29 C#CC1(CO)CC1 P15770 [0,1,0,1,0,0|0,0,2]=4 79 B7R1.29 O=CC1(CF)CC1 32102 [0,1,0,1,0,0|2,0,0]=4