0 B5R0.1 C=CC[C@H](C)N D84793 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 C[C@H](N)CC#N 83614 [0,0,0,0,0,0|2,0,1]=3 2 B4R0.1 C=C[C@H](C)N N11431 [1,0,0,0,0,0|1,0,2]=4 3 B4R0.1 C[C@H](N)C#N 96735 [1,0,0,0,0,0|2,0,1]=4 4 B4R0.1 C[C@H](N)CF AC1331 [1,0,0,0,0,0|2,0,0]=3 5 B4R0.2 CNCCF AC6046 [1,0,0,0,0,0|2,0,0]=3 6 B6R0.1 CC[C@H](N)CC#N Y13628 [0,1,0,0,0,0|2,0,1]=4 7 B6R0.1 N#CC[C@H](N)CO Y14487 [0,1,0,0,0,0|2,0,1]=4 8 B6R0.2 C[C@H](O)CN(C)C AT22519 [0,1,0,0,0,0|2,0,0]=3 9 B6R0.2 O=C(O)CC(F)F P18472 [0,1,0,0,0,0|2,0,1]=4 10 B6R0.3 CC(C)C(=O)CN AT23528 [0,1,0,0,0,0|2,0,1]=4 11 B6R0.3 CC(C)[C@@H](N)CO Y13602 [0,1,0,0,0,0|1,0,0]=2 12 B6R0.3 C[C@@H](CN)C(=O)O 31999 [0,1,0,0,0,0|2,0,1]=4 13 B6R0.3 N[C@H](CS)S(=O)O D72263 [0,1,0,0,0,0|2,1,0]=4 14 B6R0.4 CC(C)NCC#N 78909 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.4 C[C@H](Cl)CCCO AC5969 [0,1,0,0,0,0|1,0,0]=2 16 B6R0.4 O=C(O)\C=C\CO AT11505 [0,1,0,0,0,0|1,0,2]=4 17 B6R0.5 CSCC(C)(C)N D76732 [0,1,0,0,0,0|3,0,0]=4 18 B6R0.5 C[N+](C)(C)CCO C16169 [0,1,0,0,0,0|2,0,0]=3 19 B6R1.2 CN1CCNC1 AC8535 [0,0,0,1,0,0|3,0,0]=4 20 B6R1.2 Cl[C@H]1CCNC1 W15837 [0,0,0,1,0,0|2,0,0]=3 21 B6R1.5 CC1CC(O)C1 P19103 [0,0,0,1,0,0|1,0,0]=2 22 B6R1.5 C[C@H]1C[C@H](C)N1 D79632 [0,0,0,1,0,0|2,0,0]=3 23 B6R1.5 C[C@H]1C[C@H](C)N1 D84904 [0,0,0,1,0,0|2,0,0]=3 24 B6R1.5 N[C@H]1C[C@H](F)C1 P16381 [0,0,0,1,0,0|2,0,0]=3 25 B6R1.5 N[C@H]1C[C@H](N)C1 38581 [0,0,0,1,0,0|2,0,0]=3 26 B6R1.5 O=C1CC(F)C1 P13807 [0,0,0,1,0,0|1,0,2]=4 27 B6R1.5 O[C@H]1C[C@H](O)C1 P20297 [0,0,0,1,0,0|0,0,0]=1 28 B6R1.8 CO[C@H]1C[C@@H]1N P20153 [0,0,0,1,0,0|3,0,0]=4 29 B6R1.8 CO[C@H]1C[C@@H]1N P20155 [0,0,0,1,0,0|3,0,0]=4 30 B6R1.8 CO[C@H]1C[C@H]1N P20154 [0,0,0,1,0,0|3,0,0]=4 31 B6R1.8 CO[C@H]1C[C@H]1N P20156 [0,0,0,1,0,0|3,0,0]=4 32 B6R1.8 C[C@@H]1C[C@@H]1CO 55221 [0,0,0,1,0,0|1,0,0]=2 33 B6R1.8 N#CC1CC1N P20045 [0,0,0,1,0,0|2,0,1]=4 34 B6R1.9 CC1(C)C[C@@H]1Br P17575 [0,0,0,1,0,0|2,0,0]=3 35 B6R1.9 N[C@H]1CC1(F)F AT11299 [0,0,0,1,0,0|3,0,0]=4 36 B6R1.9 N[C@H]1CC1(F)F P21069 [0,0,0,1,0,0|3,0,0]=4 37 B5R0.3 C#C[C@@H](N)CO F30988 [1,1,0,0,0,0|1,0,1]=4 38 B5R0.3 C=C[C@@H](N)CC 68012 [1,1,0,0,0,0|1,0,1]=4 39 B5R0.3 C=C[C@@H](N)CO Y14326 [1,1,0,0,0,0|1,0,1]=4 40 B5R0.3 NC(CF)CF 83730 [1,1,0,0,0,0|2,0,0]=4 41 B5R0.4 CC(C)(F)CI AC1604 [1,1,0,0,0,0|2,0,0]=4 42 B5R0.4 CC(C)(F)CN 85780 [1,1,0,0,0,0|2,0,0]=4 43 B5R0.5 CC(N)C(C)O Y13729 [1,1,0,0,0,0|0,0,0]=2 44 B5R0.5 C[C@H](N)[C@H](C)O F16993 [1,1,0,0,0,0|0,0,0]=2 45 B5R0.2 CSCCCCl Y14621 [1,1,0,0,0,0|1,0,0]=3 46 B5R0.2 NOCCON D72368 [1,1,0,0,0,0|2,0,0]=4 47 B7R0.3 CNC(=O)CCCO F10217 [0,2,0,0,0,0|0,0,2]=4 48 B7R0.5 CC(C)[C@@H](N)CC#N Y14204 [0,2,0,0,0,0|2,0,0]=4 49 B7R0.7 CCC[C@H](N)CC#N Y14537 [0,2,0,0,0,0|2,0,0]=4 50 B7R0.11 CCC[C@](C)(N)CO D75112 [0,2,0,0,0,0|1,0,0]=3 51 B7R0.11 C[C@@](O)(CO)CCO A11223 [0,2,0,0,0,0|0,0,0]=2 52 B7R0.9 C[C@H](N)CC(F)(F)F AT11792 [0,2,0,0,0,0|2,0,0]=4 53 B7R0.13 C[C@](N)(CO)C(=O)O F15126 [0,2,0,0,0,0|1,0,1]=4 54 B7R0.14 CC(C)(O)[C@@H](F)CN 89813 [0,2,0,0,0,0|1,0,0]=3 55 B7R0.14 N[C@@H](CO)C(F)(F)F N11388 [0,2,0,0,0,0|2,0,0]=4 56 B7R0.14 N[C@@H](CO)C(F)(F)F N11447 [0,2,0,0,0,0|2,0,0]=4 57 B7R0.4 CC(=O)OCCCO Y14698 [0,2,0,0,0,0|0,0,2]=4 58 B7R0.8 C#CCCC(C)(C)O D79338 [0,2,0,0,0,0|1,0,0]=3 59 B7R0.8 CC(C)(N)CCC#N 79588 [0,2,0,0,0,0|2,0,0]=4 60 B5R1.4 N[C@H]1C[C@@H]1F D78842 [1,0,0,1,0,0|2,0,0]=4 61 B5R1.4 N[C@H]1C[C@@H]1O C93527 [1,0,0,1,0,0|1,0,0]=3 62 B5R1.4 N[C@H]1C[C@H]1N P19582 [1,0,0,1,0,0|2,0,0]=4 63 B5R1.5 NC1(O)CC1 92034 [1,0,0,1,0,0|1,0,0]=3 64 B7R1.1 C#C[C@H]1CCNC1 P12667 [0,1,0,1,0,0|2,0,0]=4 65 B7R1.1 C#C[C@H]1CCOC1 38451 [0,1,0,1,0,0|1,0,0]=3 66 B7R1.1 CC[C@H]1CCCN1 Y11636 [0,1,0,1,0,0|2,0,0]=4 67 B7R1.1 CC[C@H]1CCNC1 P14868 [0,1,0,1,0,0|2,0,0]=4 68 B7R1.1 FC[C@H]1CCNC1 P18732 [0,1,0,1,0,0|2,0,0]=4 69 B7R1.1 OC[C@@H]1C=CCC1 74782 [0,1,0,1,0,0|1,0,1]=4 70 B7R1.2 C[C@@H]1COC(=O)C1 64712 [0,1,0,1,0,0|0,0,2]=4 71 B7R1.2 C[C@@H]1COC(=O)C1 69011 [0,1,0,1,0,0|0,0,2]=4 72 B7R1.2 C[C@@H]1C[C@H](O)CN1 W10042 [0,1,0,1,0,0|1,0,0]=3 73 B7R1.2 C[C@H]1CC[C@H](C)N1 D85954 [0,1,0,1,0,0|2,0,0]=4 74 B7R1.2 C[C@H]1CC[C@H](C)N1 P17787 [0,1,0,1,0,0|2,0,0]=4 75 B7R1.2 C[C@H]1C[C@H](F)CN1 W10043 [0,1,0,1,0,0|2,0,0]=4 76 B7R1.2 C[C@H]1C[C@H](O)CN1 P15836 [0,1,0,1,0,0|1,0,0]=3 77 B7R1.2 C[C@H]1C[C@H](O)CN1 W10041 [0,1,0,1,0,0|1,0,0]=3 78 B7R1.2 N[C@@H]1CC[C@H](F)C1 73246 [0,1,0,1,0,0|2,0,0]=4 79 B7R1.2 N[C@H]1CC[C@@H](N)C1 C75982 [0,1,0,1,0,0|2,0,0]=4 80 B7R1.2 N[C@H]1CC[C@@H](N)C1 D78669 [0,1,0,1,0,0|2,0,0]=4 81 B7R1.2 N[C@H]1CC[C@H](N)C1 D96861 [0,1,0,1,0,0|2,0,0]=4 82 B7R1.2 N[C@H]1CC[C@H](O)C1 31095 [0,1,0,1,0,0|1,0,0]=3 83 B7R1.2 N[C@H]1CC[C@H](O)C1 P11035 [0,1,0,1,0,0|1,0,0]=3 84 B7R1.2 N[C@H]1CC[C@H](O)C1 W10025 [0,1,0,1,0,0|1,0,0]=3 85 B7R1.2 O[C@H]1CC[C@H](O)C1 P18410 [0,1,0,1,0,0|0,0,0]=2 86 B7R1.4 BrC1CCCC1Br D96921 [0,1,0,1,0,0|2,0,0]=4 87 B7R1.4 C[C@@H]1NCC[C@@H]1O C77439 [0,1,0,1,0,0|1,0,0]=3 88 B7R1.4 C[C@@H]1OCC[C@@H]1N 73023 [0,1,0,1,0,0|1,0,0]=3 89 B7R1.4 C[C@H]1CCNC1=O D72754 [0,1,0,1,0,0|1,0,1]=4 90 B7R1.4 C[C@H]1NCC[C@@H]1O AT22501 [0,1,0,1,0,0|1,0,0]=3 91 B7R1.4 C[C@H]1NCC[C@@H]1O P21062 [0,1,0,1,0,0|1,0,0]=3 92 B7R1.4 F[C@H]1CNC[C@@H]1F 57973 [0,1,0,1,0,0|2,0,0]=4 93 B7R1.4 F[C@H]1CNC[C@@H]1F 72989 [0,1,0,1,0,0|2,0,0]=4 94 B7R1.4 F[C@H]1CNC[C@@H]1F P19008 [0,1,0,1,0,0|2,0,0]=4 95 B7R1.4 N[C@@H]1COC[C@@H]1N 27748 [0,1,0,1,0,0|1,0,0]=3 96 B7R1.4 N[C@@H]1COC[C@@H]1O P16454 [0,1,0,1,0,0|0,0,0]=2 97 B7R1.4 N[C@H]1CCC[C@@H]1F P18723 [0,1,0,1,0,0|2,0,0]=4 98 B7R1.4 O[C@@H]1CNC[C@@H]1F P15723 [0,1,0,1,0,0|1,0,0]=3 99 B7R1.6 BrCC[C@H]1CCO1 D79156 [0,1,0,1,0,0|1,0,0]=3 100 B7R1.6 ICC[C@H]1CCO1 D79155 [0,1,0,1,0,0|1,0,0]=3 101 B7R1.6 NCC[C@H]1CCO1 D79157 [0,1,0,1,0,0|1,0,0]=3 102 B7R1.6 NCC[C@H]1CCO1 P17247 [0,1,0,1,0,0|1,0,0]=3 103 B7R1.6 OCC[C@H]1CCO1 D84844 [0,1,0,1,0,0|0,0,0]=2 104 B7R1.6 OCC[C@H]1CCO1 P19429 [0,1,0,1,0,0|0,0,0]=2 105 B7R1.8 NCC1CCC1F P18462 [0,1,0,1,0,0|2,0,0]=4 106 B7R1.8 OCC1CCC1F P19725 [0,1,0,1,0,0|1,0,0]=3 107 B7R1.8 OCC1CCC1O P20965 [0,1,0,1,0,0|0,0,0]=2 108 B7R1.9 NC[C@H]1C[C@H]1CN D79390 [0,1,0,1,0,0|2,0,0]=4 109 B7R1.10 CCN1CC(N)C1 P12468 [0,1,0,1,0,0|2,0,0]=4 110 B7R1.10 CO[C@H]1C[C@@H](O)C1 W15861 [0,1,0,1,0,0|0,0,0]=2 111 B7R1.10 CO[C@H]1C[C@H](O)C1 C77446 [0,1,0,1,0,0|0,0,0]=2 112 B7R1.10 N#CC1CC(F)C1 P14082 [0,1,0,1,0,0|2,0,0]=4 113 B7R1.10 N#C[C@H]1C[C@H](O)C1 P18493 [0,1,0,1,0,0|1,0,0]=3 114 B7R1.10 NC[C@H]1C[C@@H](F)C1 P13361 [0,1,0,1,0,0|2,0,0]=4 115 B7R1.10 O=C1C[C@H](CO)N1 AT19035 [0,1,0,1,0,0|0,0,2]=4 116 B7R1.10 O=C1C[C@H](CO)N1 AT19036 [0,1,0,1,0,0|0,0,2]=4 117 B7R1.21 CC1(CCBr)N=N1 AT13405 [0,1,0,1,0,0|2,0,0]=4 118 B7R1.21 NC1(CCO)CC1 50078 [0,1,0,1,0,0|1,0,0]=3 119 B7R1.22 NC[C@H](N)C1CC1 Y14018 [0,1,0,1,0,0|2,0,0]=4 120 B7R1.22 N[C@@H](CO)C1CC1 Y13952 [0,1,0,1,0,0|1,0,0]=3 121 B7R1.25 C#CC1(O)CCC1 D96869 [0,1,0,1,0,0|1,0,1]=4 122 B7R1.25 C[C@]1(CO)CCO1 CS1015 [0,1,0,1,0,0|0,0,0]=2 123 B7R1.25 NCC1(N)CCC1 D96796 [0,1,0,1,0,0|2,0,0]=4 124 B7R1.25 OCC1(O)CNC1 P14885 [0,1,0,1,0,0|2,0,0]=4 125 B7R1.25 OCC1(O)COC1 P16013 [0,1,0,1,0,0|2,0,0]=4 126 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O 55219 [0,1,0,1,0,0|1,0,1]=4 127 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P17920 [0,1,0,1,0,0|1,0,1]=4 128 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3132 [0,1,0,1,0,0|1,0,1]=4 129 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I D79124 [0,1,0,1,0,0|1,0,1]=4 130 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P14126 [0,1,0,1,0,0|1,0,1]=4 131 B7R1.16 CC1(O)CC(N)C1 P19045 [0,1,0,1,0,0|1,0,0]=3 132 B7R1.16 C[C@]1(F)C[C@@H](N)C1 91899 [0,1,0,1,0,0|2,0,0]=4 133 B7R1.16 C[C@]1(F)C[C@H](N)C1 91900 [0,1,0,1,0,0|2,0,0]=4 134 B7R1.16 C[C@]1(N)C[C@@H](N)C1 D79664 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.16 C[C@]1(O)C[C@@H](N)C1 P13179 [0,1,0,1,0,0|1,0,0]=3 136 B7R1.16 C[C@]1(O)C[C@H](N)C1 38619 [0,1,0,1,0,0|1,0,0]=3 137 B7R1.17 CC1(C)CC[C@@H]1O P17222 [0,1,0,1,0,0|1,0,0]=3 138 B7R1.17 CC1(C)OC[C@@H]1N P17954 [0,1,0,1,0,0|1,0,0]=3 139 B7R1.18 C[C@H](N)C1CCC1 P15298 [0,1,0,1,0,0|2,0,0]=4 140 B7R1.18 C[C@H](N)C1COC1 79835 [0,1,0,1,0,0|1,0,0]=3 141 B7R1.18 C[C@H](N)C1COC1 79836 [0,1,0,1,0,0|1,0,0]=3 142 B7R1.18 C[C@H](N)C1COC1 83718 [0,1,0,1,0,0|1,0,0]=3 143 B7R1.18 C[C@H](O)C1CNC1 P15030 [0,1,0,1,0,0|1,0,0]=3 144 B7R1.18 C[C@H](O)C1COC1 AT20599 [0,1,0,1,0,0|0,0,0]=2 145 B7R1.18 C[C@H](O)C1COC1 AT20601 [0,1,0,1,0,0|0,0,0]=2 146 B7R1.18 O=C(O)[C@@H]1CCO1 P18794 [0,1,0,1,0,0|1,0,1]=4 147 B7R1.18 O=C(O)[C@@H]1CCO1 P18795 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.23 OC[C@H]1CC1(F)F D97114 [0,1,0,1,0,0|1,0,0]=3 149 B7R1.23 OC[C@H]1CC1(F)F P18897 [0,1,0,1,0,0|1,0,0]=3 150 B7R1.14 C[C@]1(F)CCNC1 P19721 [0,1,0,1,0,0|2,0,0]=4 151 B7R1.14 C[C@]1(F)CCNC1 P19900 [0,1,0,1,0,0|2,0,0]=4 152 B7R1.14 C[C@]1(O)CCNC1 95716 [0,1,0,1,0,0|1,0,0]=3 153 B7R1.14 C[C@]1(O)CCNC1 P15825 [0,1,0,1,0,0|1,0,0]=3 154 B7R1.14 C[C@]1(O)CCNC1 P15831 [0,1,0,1,0,0|1,0,0]=3 155 B7R2.16 C1CC2(C1)CO2 AC8443 [0,0,0,2,0,0|1,0,0]=3 156 B7R2.16 C1OCC12CO2 AT11436 [0,0,0,2,0,0|2,0,0]=4