0 B6R0.4 C#CCCC(=O)O 32190 [0,0,0,0,0,0|0,0,2]=2 1 B6R0.4 C=C(C)CNCC 10272 [0,0,0,0,0,0|3,0,0]=3 2 B6R0.4 C=CCCC(=O)O 20009 [0,0,0,0,0,0|0,0,2]=2 3 B6R0.4 C=CCOC(=O)Cl 20427 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.4 CC(=O)CCCCl 17207 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.4 CC(=O)NCCN 19141 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.4 CC(=O)OCCBr 19081 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.4 CC(Br)CCCBr 12546 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.4 CCCCB(O)O 1765 [0,0,0,0,0,0|1,0,1]=2 9 B6R0.4 CCCCC(=O)Cl 21358 [0,0,0,0,0,0|1,0,0]=1 10 B6R0.4 CCCCC(=O)[O-] 27064 [0,0,0,0,0,0|0,0,1]=1 11 B6R0.4 CCCC[C@@H](C)N 6753 [0,0,0,0,0,0|2,0,1]=3 12 B6R0.4 CCCC[C@@H](C)O 6730 [0,0,0,0,0,0|1,0,1]=2 13 B6R0.4 CCCC[C@H](C)N 6750 [0,0,0,0,0,0|2,0,1]=3 14 B6R0.4 CCCC[C@H](C)O 6732 [0,0,0,0,0,0|1,0,1]=2 15 B6R0.4 CCNCC(=O)O 23122 [0,0,0,0,0,0|1,0,0]=1 16 B6R0.4 CC\C=C\C(C)=O 32068 [0,0,0,0,0,0|1,0,2]=3 17 B6R0.4 CN(C)CCCCl 20698 [0,0,0,0,0,0|4,0,0]=4 18 B6R0.4 CNCCC(C)C 16229 [0,0,0,0,0,0|3,0,1]=4 19 B6R0.4 COCCC(O)Br 10478 [0,0,0,0,0,0|2,0,1]=3 20 B6R0.4 CO\C=C\C(C)=O 28206 [0,0,0,0,0,0|2,0,2]=4 21 B6R0.4 O=C(Cl)CCCCl 32347 [0,0,0,0,0,0|2,0,0]=2 22 B6R0.4 O=C(O)CCCBr 3754 [0,0,0,0,0,0|1,0,0]=1 23 B6R0.4 O=C(O)CCCS 36247 [0,0,0,0,0,0|1,0,0]=1 24 B5R0.1 CC#CC(=O)O 16226 [1,0,0,0,0,0|0,0,2]=3 25 B5R0.1 CC(=O)NCO 11062 [1,0,0,0,0,0|3,0,0]=4 26 B5R0.1 CCCB(O)O 6019 [1,0,0,0,0,0|1,0,1]=3 27 B5R0.1 CCCC(=N)N 16315 [1,0,0,0,0,0|2,0,0]=3 28 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|1,0,0]=2 29 B5R0.1 CCCC(C)N 26317 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.1 CCC[C@@H](C)O 6721 [1,0,0,0,0,0|1,0,1]=3 31 B5R0.1 CCC[C@H](C)O 6719 [1,0,0,0,0,0|1,0,1]=3 32 B5R0.1 CCOC(=S)[S-] 36079 [1,0,0,0,0,0|1,2,0]=4 33 B5R0.1 CCOC(C)=N 2020 [1,0,0,0,0,0|3,0,0]=4 34 B5R0.1 CCSC(C)=S 12459 [1,0,0,0,0,0|2,1,0]=4 35 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|1,0,0]=2 36 B5R0.1 COCC(C)O 1904 [1,0,0,0,0,0|2,0,1]=4 37 B5R0.1 COC[C@@H](C)O 6714 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.1 COC[C@H](C)O 6715 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.1 C[C@@H](O)CCO 6724 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.1 C[C@H](O)CCO 6722 [1,0,0,0,0,0|2,0,1]=4 41 B5R0.1 N#CCC(=O)O 20139 [1,0,0,0,0,0|1,0,1]=3 42 B5R0.1 NCCC(=O)O 10996 [1,0,0,0,0,0|1,0,0]=2 43 B5R0.1 NCCC(N)=O 18936 [1,0,0,0,0,0|2,0,0]=3 44 B5R0.1 O=C(Cl)CCBr 31904 [1,0,0,0,0,0|2,0,0]=3 45 B5R0.1 O=C(Cl)CCCl 13691 [1,0,0,0,0,0|2,0,0]=3 46 B5R0.1 O=C(O)CCCl 13689 [1,0,0,0,0,0|1,0,0]=2 47 B5R0.1 O=C(O)CCO 12598 [1,0,0,0,0,0|1,0,0]=2 48 B5R0.1 O=C(O)CCS 36422 [1,0,0,0,0,0|1,0,0]=2 49 B5R0.1 O=C(O)\C=C\Cl 35750 [1,0,0,0,0,0|1,0,2]=4 50 B5R0.1 O=C(O)\C=C\I 11671 [1,0,0,0,0,0|1,0,2]=4 51 B5R0.1 O=[N+]([O-])CCO 14208 [1,0,0,0,0,0|2,0,1]=4 52 B5R0.2 BrCCCCBr 3870 [1,0,0,0,0,0|2,0,1]=4 53 B5R0.2 C#CCCCC 13057 [1,0,0,0,0,0|1,0,1]=3 54 B5R0.2 C#CCCCCl 34956 [1,0,0,0,0,0|2,0,1]=4 55 B5R0.2 C#CCCCO 2025 [1,0,0,0,0,0|0,0,3]=4 56 B5R0.2 C=COCCCl 17316 [1,0,0,0,0,0|3,0,0]=4 57 B5R0.2 CCCC#CO 13063 [1,0,0,0,0,0|0,0,2]=3 58 B5R0.2 CCCCCI 3960 [1,0,0,0,0,0|1,0,1]=3 59 B5R0.2 CCCNCC 10270 [1,0,0,0,0,0|2,0,1]=4 60 B5R0.2 CCOCCBr 12476 [1,0,0,0,0,0|2,0,1]=4 61 B5R0.2 CCOCCCl 1932 [1,0,0,0,0,0|2,0,1]=4 62 B5R0.2 CNCCCN 26279 [1,0,0,0,0,0|2,0,1]=4 63 B5R0.2 CNCCCO 30456 [1,0,0,0,0,0|1,0,1]=3 64 B5R0.2 CNCCNC 31976 [1,0,0,0,0,0|3,0,0]=4 65 B5R0.2 COCCC#N 24839 [1,0,0,0,0,0|2,0,1]=4 66 B5R0.2 COCCC=O 24309 [1,0,0,0,0,0|1,0,0]=2 67 B5R0.2 COCCCBr 11240 [1,0,0,0,0,0|2,0,1]=4 68 B5R0.2 COCCCCl 18632 [1,0,0,0,0,0|2,0,1]=4 69 B5R0.2 COCCCN 16804 [1,0,0,0,0,0|2,0,1]=4 70 B5R0.2 COCCCO 1936 [1,0,0,0,0,0|1,0,1]=3 71 B5R0.2 COCCOC 18652 [1,0,0,0,0,0|3,0,0]=4 72 B5R0.2 ClCCCCBr 36136 [1,0,0,0,0,0|2,0,1]=4 73 B5R0.2 ICCCCI 3842 [1,0,0,0,0,0|2,0,1]=4 74 B5R0.2 N#CCCCBr 28726 [1,0,0,0,0,0|2,0,1]=4 75 B5R0.2 N#CCCCCl 26537 [1,0,0,0,0,0|2,0,1]=4 76 B5R0.2 NCCCCN 25424 [1,0,0,0,0,0|2,0,1]=4 77 B5R0.2 OCCCCCl 17292 [1,0,0,0,0,0|1,0,1]=3 78 B5R0.2 OCCCCCl 23235 [1,0,0,0,0,0|1,0,1]=3 79 B5R0.2 O\C=C\CCO 35113 [1,0,0,0,0,0|1,0,1]=3 80 B7R0.2 C=CC(C)CC(=O)O 21406 [0,1,0,0,0,0|0,0,2]=3 81 B7R0.2 CCC(=O)CC(C)=O 24813 [0,1,0,0,0,0|1,0,1]=3 82 B7R0.2 CCC(C)CC(=O)O 11272 [0,1,0,0,0,0|0,0,0]=1 83 B7R0.2 CCC(N)CC(=O)O 13448 [0,1,0,0,0,0|0,0,0]=1 84 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,1,0,0,0,0|0,0,0]=1 85 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,1,0,0,0,0|0,0,0]=1 86 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,1,0,0,0,0|0,0,2]=3 87 B7R0.2 COC(=O)CC(C)=O 24182 [0,1,0,0,0,0|2,0,1]=4 88 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,1,0,0,0,0|1,0,0]=2 89 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,1,0,0,0,0|1,0,0]=2 90 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,1,0,0,0,0|1,0,0]=2 91 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,1,0,0,0,0|1,0,0]=2 92 B7R0.3 C=CCOC(=O)OC 26330 [0,1,0,0,0,0|1,0,2]=4 93 B7R0.3 CC(CO)CCCO 25460 [0,1,0,0,0,0|2,0,1]=4 94 B7R0.3 CCCCC(Br)CBr 3891 [0,1,0,0,0,0|2,0,1]=4 95 B7R0.3 COC(=O)CCC#N 12831 [0,1,0,0,0,0|1,0,1]=3 96 B7R0.3 COC(=O)CCC=O 29717 [0,1,0,0,0,0|1,0,1]=3 97 B7R0.3 COC(=O)\C=C\CBr 26000 [0,1,0,0,0,0|1,0,2]=4 98 B7R0.3 COC(=O)\C=C\CBr 26406 [0,1,0,0,0,0|1,0,2]=4 99 B7R0.3 CO\C=C\C(=O)OC 26434 [0,1,0,0,0,0|1,0,2]=4 100 B7R0.3 CSCC[C@@H](N)CO 12299 [0,1,0,0,0,0|2,0,1]=4 101 B7R0.3 CSCC[C@H](N)CO 25150 [0,1,0,0,0,0|2,0,1]=4 102 B7R0.4 C#CCCCC(=O)O 35033 [0,1,0,0,0,0|0,0,1]=2 103 B7R0.4 C=CCNCC(=O)O 22903 [0,1,0,0,0,0|0,0,2]=3 104 B7R0.4 CC(=O)CCCCCl 29051 [0,1,0,0,0,0|1,0,0]=2 105 B7R0.4 CC(C)CCCCBr 35107 [0,1,0,0,0,0|2,0,1]=4 106 B7R0.4 CCCCCB(O)O 27260 [0,1,0,0,0,0|1,0,1]=3 107 B7R0.4 CCCCCC(=O)Cl 21359 [0,1,0,0,0,0|1,0,0]=2 108 B7R0.4 CCCCCC(C)O 3094 [0,1,0,0,0,0|1,0,1]=3 109 B7R0.4 CCCCC[C@@H](C)O 6739 [0,1,0,0,0,0|1,0,1]=3 110 B7R0.4 CCCCC[C@H](C)O 6736 [0,1,0,0,0,0|1,0,1]=3 111 B7R0.4 CCC\C=C\B(O)O 4013 [0,1,0,0,0,0|1,0,2]=4 112 B7R0.4 CCC\C=C\C(C)=O 18920 [0,1,0,0,0,0|1,0,1]=3 113 B7R0.4 CCO\C=C\C(=O)O 20958 [0,1,0,0,0,0|0,0,2]=3 114 B7R0.4 COCCOC(=O)Cl 12774 [0,1,0,0,0,0|2,0,0]=3 115 B7R0.4 NCCCCC(=O)O 18964 [0,1,0,0,0,0|0,0,0]=1 116 B7R0.4 NCCCCC(=O)O 31880 [0,1,0,0,0,0|0,0,0]=1 117 B7R0.4 O=C(Cl)CCCCBr 36169 [0,1,0,0,0,0|1,0,0]=2 118 B7R0.4 O=C(Cl)CCCCCl 10919 [0,1,0,0,0,0|1,0,0]=2 119 B7R0.4 O=C(O)CCCCBr 3843 [0,1,0,0,0,0|0,0,0]=1 120 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [0,1,0,0,0,0|0,0,2]=3 121 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [0,1,0,0,0,0|0,0,2]=3 122 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [0,1,0,0,0,0|0,0,2]=3 123 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [0,1,0,0,0,0|0,0,2]=3 124 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [0,1,0,0,0,0|0,0,2]=3 125 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [0,1,0,0,0,0|0,0,2]=3 126 B7R0.5 CCCC(C)C(=O)Cl 21794 [0,1,0,0,0,0|1,0,0]=2 127 B7R0.5 CCCC(C)C(=O)O 2465 [0,1,0,0,0,0|0,0,0]=1 128 B7R0.5 CCC[C@H](C)C(=O)O 5642 [0,1,0,0,0,0|0,0,0]=1 129 B7R0.5 CCC[C@H](N)C(=O)O 5727 [0,1,0,0,0,0|0,0,0]=1 130 B7R0.5 CCOC(=S)C(N)=O 24587 [0,1,0,0,0,0|2,0,1]=4 131 B7R0.5 NC(CCO)C(=O)O 13833 [0,1,0,0,0,0|1,0,0]=2 132 B7R0.5 NC(CCS)C(=O)O 19432 [0,1,0,0,0,0|1,0,0]=2 133 B7R0.5 NCCC(N)C(=O)O 13824 [0,1,0,0,0,0|1,0,0]=2 134 B7R0.5 NCCC(N)C(=O)O 14752 [0,1,0,0,0,0|1,0,0]=2 135 B7R0.5 NCCC(O)C(=O)O 23215 [0,1,0,0,0,0|1,0,0]=2 136 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [0,1,0,0,0,0|1,0,0]=2 137 B7R0.5 NCC[C@H](N)C(=O)O 35110 [0,1,0,0,0,0|1,0,0]=2 138 B7R0.5 NCC[C@H](O)C(=O)O 5719 [0,1,0,0,0,0|1,0,0]=2 139 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [0,1,0,0,0,0|1,0,0]=2 140 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,1,0,0,0,0|1,0,0]=2 141 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [0,1,0,0,0,0|1,0,0]=2 142 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,1,0,0,0,0|1,0,0]=2 143 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [0,1,0,0,0,0|2,0,0]=3 144 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,1,0,0,0,0|1,0,0]=2 145 B7R0.6 C=C(C)CCC(C)=O 25282 [0,1,0,0,0,0|1,0,1]=3 146 B7R0.6 CC(=O)CCC(=O)O 11206 [0,1,0,0,0,0|0,0,1]=2 147 B7R0.6 CC(=O)CNC(C)=O 16497 [0,1,0,0,0,0|2,0,1]=4 148 B7R0.6 CC(=O)NCC(=O)O 8849 [0,1,0,0,0,0|1,0,1]=3 149 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,1,0,0,0,0|2,0,1]=4 150 B7R0.6 CC(C)CCB(O)O 29488 [0,1,0,0,0,0|1,0,1]=3 151 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,1,0,0,0,0|1,0,0]=2 152 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [0,1,0,0,0,0|2,0,1]=4 153 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [0,1,0,0,0,0|1,0,1]=3 154 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,1,0,0,0,0|1,0,0]=2 155 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [0,1,0,0,0,0|2,0,0]=3 156 B7R0.6 O=C([O-])CSC(F)F 30267 [0,1,0,0,0,0|2,0,1]=4 157 B7R0.8 CCCCS(=O)(=O)[O-] 25545 [0,1,0,0,0,0|1,0,1]=3 158 B7R0.8 CCCC[B-](F)(F)F 11285 [0,1,0,0,0,0|3,0,0]=4 159 B7R0.8 COCCS(=O)(=O)Cl 18905 [0,1,0,0,0,0|2,0,1]=4 160 B7R0.8 NCCCP(=O)(O)O 10325 [0,1,0,0,0,0|2,0,0]=3 161 B7R0.8 NCCCS(=O)(=O)O 18251 [0,1,0,0,0,0|2,0,0]=3 162 B7R0.8 NCCOP(=O)(O)O 44756 [0,1,0,0,0,0|3,0,0]=4 163 B7R0.8 O=S(=O)(Cl)CCCF 26227 [0,1,0,0,0,0|2,0,1]=4 164 B7R1.2 CC1=CC(=O)CC1 25608 [0,0,0,1,0,0|1,0,1]=3 165 B7R1.2 CC1=CCC(=O)O1 16859 [0,0,0,1,0,0|0,0,2]=3 166 B7R1.2 CC1COC(=O)C1 35360 [0,0,0,1,0,0|2,0,0]=3 167 B7R1.2 CC1COC(=O)O1 27468 [0,0,0,1,0,0|1,0,0]=2 168 B7R1.2 CN1CCC(=O)C1 20342 [0,0,0,1,0,0|2,0,0]=3 169 B7R1.2 CN1CCC(O)C1 14117 [0,0,0,1,0,0|2,0,1]=4 170 B7R1.2 CN1CC[C@@H](O)C1 13969 [0,0,0,1,0,0|2,0,1]=4 171 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,0,0,1,0,0|0,0,0]=1 172 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,0,0,1,0,0|1,0,0]=2 173 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,0,0,1,0,0|1,0,0]=2 174 B7R1.2 NC1CNC(=O)C1 31656 [0,0,0,1,0,0|3,0,0]=4 175 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [0,0,0,1,0,0|2,0,1]=4 176 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [0,0,0,1,0,0|2,0,1]=4 177 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,0,0,1,0,0|3,0,0]=4 178 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [0,0,0,1,0,0|2,0,1]=4 179 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,0,0,1,0,0|3,0,0]=4 180 B7R1.2 O=C1C=CC(O)O1 25366 [0,0,0,1,0,0|1,0,2]=4 181 B7R1.2 O=C1CC(O)CO1 35886 [0,0,0,1,0,0|3,0,0]=4 182 B7R1.2 O=C1CCC(=O)N1 13765 [0,0,0,1,0,0|2,0,1]=4 183 B7R1.2 O=C1CCC(=O)O1 21337 [0,0,0,1,0,0|1,0,1]=3 184 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,0,0,1,0,0|3,0,0]=4 185 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,0,0,1,0,0|3,0,0]=4 186 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,0,0,1,0,0|3,0,0]=4 187 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,0,0,1,0,0|3,0,0]=4 188 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,0,0,1,0,0|3,0,0]=4 189 B7R1.3 BrC1=CCCCC1 29716 [0,0,0,1,0,0|2,0,0]=3 190 B7R1.3 BrC1CCCCN1 6734 [0,0,0,1,0,0|2,0,1]=4 191 B7R1.3 CC1CCCCN1 7704 [0,0,0,1,0,0|2,0,1]=4 192 B7R1.3 CC1CNCCO1 14222 [0,0,0,1,0,0|2,0,1]=4 193 B7R1.3 CN1CCCCC1 7703 [0,0,0,1,0,0|3,0,0]=4 194 B7R1.3 C[C@@H]1CCCCN1 14248 [0,0,0,1,0,0|2,0,1]=4 195 B7R1.3 C[C@@H]1CNCCO1 15013 [0,0,0,1,0,0|2,0,1]=4 196 B7R1.3 C[C@@H]1CNCCO1 17029 [0,0,0,1,0,0|2,0,1]=4 197 B7R1.3 C[C@H]1CCCCN1 15597 [0,0,0,1,0,0|2,0,1]=4 198 B7R1.3 C[C@H]1CNCCO1 11359 [0,0,0,1,0,0|2,0,1]=4 199 B7R1.3 C[C@H]1CNCCO1 17028 [0,0,0,1,0,0|2,0,1]=4 200 B7R1.3 ClC1CCCCN1 6738 [0,0,0,1,0,0|2,0,1]=4 201 B7R1.3 NC1CCCCN1 6729 [0,0,0,1,0,0|2,0,1]=4 202 B7R1.3 NN1CCCCC1 23024 [0,0,0,1,0,0|3,0,0]=4 203 B7R1.3 NN1CCCCC1 23261 [0,0,0,1,0,0|3,0,0]=4 204 B7R1.3 O=C1CCCCN1 16892 [0,0,0,1,0,0|1,0,0]=2 205 B7R1.3 O=C1CCCCO1 20208 [0,0,0,1,0,0|0,0,0]=1 206 B7R1.3 O=C1CCCNC1 24362 [0,0,0,1,0,0|2,0,0]=3 207 B7R1.3 O=C1CCCNC1 26624 [0,0,0,1,0,0|2,0,0]=3 208 B7R1.3 O=C1CCCOC1 15125 [0,0,0,1,0,0|2,0,0]=3 209 B7R1.3 O=C1CCCOC1 19912 [0,0,0,1,0,0|2,0,0]=3 210 B7R1.3 O=C1CCNCC1 6789 [0,0,0,1,0,0|2,0,0]=3 211 B7R1.3 O=C1CCNCC1 7756 [0,0,0,1,0,0|2,0,0]=3 212 B7R1.3 O=C1CCOCC1 9557 [0,0,0,1,0,0|2,0,0]=3 213 B7R1.3 O=C1CCSCC1 18603 [0,0,0,1,0,0|2,0,0]=3 214 B7R1.3 O=C1CNCCN1 23093 [0,0,0,1,0,0|2,0,0]=3 215 B7R1.3 O=C1CNCCN1 8557 [0,0,0,1,0,0|2,0,0]=3 216 B7R1.3 O=C1CNCCO1 27815 [0,0,0,1,0,0|1,0,0]=2 217 B7R1.3 O=C1COCCN1 25157 [0,0,0,1,0,0|2,0,0]=3 218 B7R1.3 O=C1COCCO1 14989 [0,0,0,1,0,0|1,0,0]=2 219 B7R1.3 O=C1NCCCN1 12422 [0,0,0,1,0,0|2,0,0]=3 220 B7R1.3 O=S1OCCCO1 21949 [0,0,0,1,0,0|2,0,0]=3 221 B7R1.3 OC1CCCCN1 6787 [0,0,0,1,0,0|1,0,1]=3 222 B7R1.3 OC1CCCNC1 6782 [0,0,0,1,0,0|2,0,1]=4 223 B7R1.3 OC1CCCNC1 6818 [0,0,0,1,0,0|2,0,1]=4 224 B7R1.3 OC1CCCOC1 20064 [0,0,0,1,0,0|2,0,1]=4 225 B7R1.3 OC1CCNCC1 6780 [0,0,0,1,0,0|2,0,1]=4 226 B7R1.3 OC1CCNCC1 7714 [0,0,0,1,0,0|2,0,1]=4 227 B7R1.3 OC1CCOCC1 10170 [0,0,0,1,0,0|2,0,1]=4 228 B7R1.3 O[C@@H]1CCCNC1 11310 [0,0,0,1,0,0|2,0,1]=4 229 B7R1.3 O[C@@H]1CCCNC1 24363 [0,0,0,1,0,0|2,0,1]=4 230 B7R1.3 O[C@@H]1CCCOC1 24398 [0,0,0,1,0,0|2,0,1]=4 231 B7R1.3 O[C@H]1CCCNC1 11309 [0,0,0,1,0,0|2,0,1]=4 232 B7R1.3 O[C@H]1CCCNC1 24364 [0,0,0,1,0,0|2,0,1]=4 233 B7R1.3 O[C@H]1CCCOC1 24399 [0,0,0,1,0,0|2,0,1]=4 234 B7R1.3 [O-]B1OCCCO1 44993 [0,0,0,1,0,0|2,0,1]=4 235 B7R1.14 CC1(O)CCCC1 29357 [0,0,0,1,0,0|1,0,1]=3 236 B7R1.14 C[Si]1(C)CCCC1 28986 [0,0,0,1,0,0|2,1,0]=4 237 B7R1.14 O=S1(=O)CCCC1 35244 [0,0,0,1,0,0|1,0,1]=3 238 B7R1.14 O=S1(=O)CCCN1 23887 [0,0,0,1,0,0|2,0,1]=4 239 B7R1.14 O=S1(=O)CCCO1 25432 [0,0,0,1,0,0|2,0,1]=4 240 B7R1.18 CC(O)C1CCC1 16458 [0,0,0,1,0,0|1,0,1]=3 241 B7R1.18 NC(=O)C1CNC1 29374 [0,0,0,1,0,0|2,0,0]=3 242 B7R1.18 NC(=O)C1CNC1 29375 [0,0,0,1,0,0|2,0,0]=3 243 B7R1.18 O=C(O)C1CCC1 14139 [0,0,0,1,0,0|0,0,0]=1 244 B7R1.18 O=C(O)C1CCN1 19101 [0,0,0,1,0,0|1,0,0]=2 245 B7R1.18 O=C(O)C1CCN1 24713 [0,0,0,1,0,0|1,0,0]=2 246 B7R1.18 O=C(O)C1CCO1 18479 [0,0,0,1,0,0|1,0,0]=2 247 B7R1.18 O=C(O)C1CNC1 10160 [0,0,0,1,0,0|1,0,0]=2 248 B7R1.18 O=C(O)C1CNC1 30447 [0,0,0,1,0,0|1,0,0]=2 249 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [0,0,0,1,0,0|1,0,0]=2 250 B7R1.18 OB(O)C1CCC1 30320 [0,0,0,1,0,0|1,0,1]=3 251 B7R1.20 O=C(O)CC1CC1 19703 [0,0,0,1,0,0|0,0,0]=1 252 B4R0.1 C#CC(=O)O 23201 [2,0,0,0,0,0|0,0,2]=4 253 B4R0.1 C=CC(=O)O 21090 [2,0,0,0,0,0|0,0,2]=4 254 B4R0.1 CC(=O)CBr 24199 [2,0,0,0,0,0|2,0,0]=4 255 B4R0.1 CCB(O)O 7960 [2,0,0,0,0,0|1,0,1]=4 256 B4R0.1 CCC(C)O 6718 [2,0,0,0,0,0|1,0,1]=4 257 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|1,0,0]=3 258 B4R0.1 CCS(=O)[O-] 24643 [2,0,0,0,0,0|1,0,1]=4 259 B4R0.1 CC[C@@H](C)O 6717 [2,0,0,0,0,0|1,0,1]=4 260 B4R0.1 NC(=O)CBr 31995 [2,0,0,0,0,0|2,0,0]=4 261 B4R0.1 NC(=O)CI 12542 [2,0,0,0,0,0|2,0,0]=4 262 B4R0.1 NCC(=O)O 18924 [2,0,0,0,0,0|1,0,0]=3 263 B4R0.1 NCC(=O)[O-] 26210 [2,0,0,0,0,0|1,0,1]=4 264 B4R0.1 NCC(=O)[O-] 9921 [2,0,0,0,0,0|1,0,1]=4 265 B4R0.1 NCC(N)=O 13019 [2,0,0,0,0,0|2,0,0]=4 266 B4R0.1 O=C(Cl)CBr 24880 [2,0,0,0,0,0|2,0,0]=4 267 B4R0.1 O=C(O)CBr 13144 [2,0,0,0,0,0|1,0,0]=3 268 B4R0.1 O=CC(=O)O 19965 [2,0,0,0,0,0|1,0,1]=4 269 B4R0.2 C#CCCO 13071 [2,0,0,0,0,0|0,0,2]=4 270 B4R0.2 C=CCCN 10268 [2,0,0,0,0,0|1,0,1]=4 271 B4R0.2 C=CCCN 36002 [2,0,0,0,0,0|1,0,1]=4 272 B4R0.2 C=CCCO 18909 [2,0,0,0,0,0|0,0,2]=4 273 B4R0.2 C=COCC 18645 [2,0,0,0,0,0|1,0,1]=4 274 B4R0.2 CC#CCO 13061 [2,0,0,0,0,0|0,0,2]=4 275 B4R0.2 CCCCBr 3752 [2,0,0,0,0,0|1,0,0]=3 276 B4R0.2 CCCCI 3939 [2,0,0,0,0,0|1,0,0]=3 277 B4R0.2 CCN=C=O 18636 [2,0,0,0,0,0|1,0,1]=4 278 B4R0.2 CCNCC 14036 [2,0,0,0,0,0|1,0,1]=4 279 B4R0.2 CCNCC 17237 [2,0,0,0,0,0|1,0,1]=4 280 B4R0.2 CCOCCl 18683 [2,0,0,0,0,0|2,0,0]=4 281 B4R0.2 CC[B+]CC 26091 [2,0,0,0,0,0|1,0,1]=4 282 B4R0.2 CNCCCl 35179 [2,0,0,0,0,0|2,0,0]=4 283 B4R0.2 CNCCN 4020 [2,0,0,0,0,0|2,0,0]=4 284 B4R0.2 COCCBr 2138 [2,0,0,0,0,0|2,0,0]=4 285 B4R0.2 COCCCl 1911 [2,0,0,0,0,0|2,0,0]=4 286 B4R0.2 COCCO 35138 [2,0,0,0,0,0|1,0,0]=3 287 B4R0.2 CSCCCl 35891 [2,0,0,0,0,0|2,0,0]=4 288 B4R0.2 CSCCN 19131 [2,0,0,0,0,0|2,0,0]=4 289 B4R0.2 CSCCO 10846 [2,0,0,0,0,0|1,0,0]=3 290 B4R0.2 C\C=C\CC 19602 [2,0,0,0,0,0|1,0,1]=4 291 B4R0.2 C\C=C\CO 21075 [2,0,0,0,0,0|0,0,2]=4 292 B4R0.2 ICCCI 3858 [2,0,0,0,0,0|2,0,0]=4 293 B4R0.2 N#CCC=O 18435 [2,0,0,0,0,0|1,0,1]=4 294 B4R0.2 N#CCCO 22156 [2,0,0,0,0,0|1,0,1]=4 295 B4R0.2 NCCCBr 18801 [2,0,0,0,0,0|2,0,0]=4 296 B4R0.2 NCCCN 10839 [2,0,0,0,0,0|2,0,0]=4 297 B4R0.2 NNCCO 45109 [2,0,0,0,0,0|2,0,0]=4 298 B6R0.1 C#CC(=O)OCC 4070 [1,1,0,0,0,0|2,0,0]=4 299 B6R0.1 C=CC(=O)OCC 24719 [1,1,0,0,0,0|2,0,0]=4 300 B6R0.1 CC#CC(=O)OC 12783 [1,1,0,0,0,0|0,0,2]=4 301 B6R0.1 CCOC(=O)C#N 26282 [1,1,0,0,0,0|2,0,0]=4 302 B6R0.1 CCOC(=O)C=O 27307 [1,1,0,0,0,0|1,0,1]=4 303 B6R0.1 CCOC(=O)CF 23757 [1,1,0,0,0,0|2,0,0]=4 304 B6R0.1 CCOC(=O)CN 10926 [1,1,0,0,0,0|2,0,0]=4 305 B6R0.1 CCOC(=O)NO 12451 [1,1,0,0,0,0|1,0,0]=3 306 B6R0.1 CC\C=C(/C)C=O 36081 [1,1,0,0,0,0|1,0,1]=4 307 B6R0.1 CNCC(=O)OC 10901 [1,1,0,0,0,0|1,0,0]=3 308 B6R0.1 COC(=O)CCBr 19970 [1,1,0,0,0,0|1,0,0]=3 309 B6R0.1 COC(=O)CCN 10900 [1,1,0,0,0,0|1,0,0]=3 310 B6R0.1 O=C(CBr)CCBr 35308 [1,1,0,0,0,0|2,0,0]=4 311 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [1,1,0,0,0,0|1,0,1]=4 312 B6R0.2 CC(C)=CC(=O)O 21295 [1,1,0,0,0,0|0,0,2]=4 313 B6R0.2 CC(C)CB(O)O 7976 [1,1,0,0,0,0|1,0,1]=4 314 B6R0.2 CC(Cl)OC(=O)Cl 17418 [1,1,0,0,0,0|2,0,0]=4 315 B6R0.2 CC(O)CC(=O)O 13860 [1,1,0,0,0,0|0,0,0]=2 316 B6R0.2 CN(C)CC(=O)O 21520 [1,1,0,0,0,0|1,0,0]=3 317 B6R0.2 C[C@@H](N)CC(=O)O 30087 [1,1,0,0,0,0|0,0,0]=2 318 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [1,1,0,0,0,0|1,0,1]=4 319 B6R0.2 C[C@H](N)CC(=O)O 13856 [1,1,0,0,0,0|0,0,0]=2 320 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [1,1,0,0,0,0|1,0,1]=4 321 B6R0.2 O=C(O)CC(=O)O 35063 [1,1,0,0,0,0|1,0,1]=4 322 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [1,1,0,0,0,0|2,0,0]=4 323 B6R0.3 C=CC(N)C(=O)O 21785 [1,1,0,0,0,0|0,0,2]=4 324 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [1,1,0,0,0,0|0,0,2]=4 325 B6R0.3 C=C[C@H](N)C(=O)O 21786 [1,1,0,0,0,0|0,0,2]=4 326 B6R0.3 C=C[C@H](N)C(=O)O 29432 [1,1,0,0,0,0|0,0,2]=4 327 B6R0.3 CC(CN)C(=O)O 21922 [1,1,0,0,0,0|1,0,0]=3 328 B6R0.3 CC(CN)C(=O)O 30383 [1,1,0,0,0,0|1,0,0]=3 329 B6R0.3 CCC(=O)C(=O)O 24837 [1,1,0,0,0,0|0,0,1]=3 330 B6R0.3 CCC(=O)C(=O)[O-] 17406 [1,1,0,0,0,0|0,0,2]=4 331 B6R0.3 CCC(Br)C(=O)O 14564 [1,1,0,0,0,0|0,0,0]=2 332 B6R0.3 CCC(C)B(O)O 29484 [1,1,0,0,0,0|1,0,1]=4 333 B6R0.3 CCC(N)C(=O)O 27168 [1,1,0,0,0,0|0,0,0]=2 334 B6R0.3 CCN(C)C(=O)Cl 16066 [1,1,0,0,0,0|2,0,0]=4 335 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [1,1,0,0,0,0|0,0,0]=2 336 B6R0.3 CC[C@@H](C)C(=O)O 32186 [1,1,0,0,0,0|0,0,0]=2 337 B6R0.3 CC[C@@H](N)C(=O)O 13431 [1,1,0,0,0,0|0,0,0]=2 338 B6R0.3 CC[C@@H](N)C(=O)O 15607 [1,1,0,0,0,0|0,0,0]=2 339 B6R0.3 CC[C@H](Br)C(=O)O 8279 [1,1,0,0,0,0|0,0,0]=2 340 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|0,0,0]=2 341 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|0,0,0]=2 342 B6R0.3 CC[C@H](N)B(O)O 33648 [1,1,0,0,0,0|1,0,1]=4 343 B6R0.3 CC[C@H](N)B(O)O 33649 [1,1,0,0,0,0|1,0,1]=4 344 B6R0.3 CC[C@H](N)C(=O)O 16473 [1,1,0,0,0,0|0,0,0]=2 345 B6R0.3 CC[C@H](N)C(=O)O 16477 [1,1,0,0,0,0|0,0,0]=2 346 B6R0.3 CC[C@H](N)C(N)=O 28166 [1,1,0,0,0,0|1,0,0]=3 347 B6R0.3 CC[C@H](N)C(N)=O 5725 [1,1,0,0,0,0|1,0,0]=3 348 B6R0.3 CC[C@H](O)C(=O)O 8265 [1,1,0,0,0,0|0,0,0]=2 349 B6R0.3 CN[C@@H](C)C(=O)O 24906 [1,1,0,0,0,0|1,0,0]=3 350 B6R0.3 C[C@H](CO)C(=O)O 14230 [1,1,0,0,0,0|1,0,0]=3 351 B6R0.3 C\C=C(/C)C(=O)O 30426 [1,1,0,0,0,0|0,0,2]=4 352 B6R0.3 NC(=O)[C@@H](N)CO 26034 [1,1,0,0,0,0|2,0,0]=4 353 B6R0.3 NC(CO)C(=O)O 11003 [1,1,0,0,0,0|1,0,0]=3 354 B6R0.3 NC(CS)C(=O)O 12372 [1,1,0,0,0,0|1,0,0]=3 355 B6R0.3 NCC(N)C(=O)O 13822 [1,1,0,0,0,0|1,0,0]=3 356 B6R0.3 NCC(O)C(=O)O 23947 [1,1,0,0,0,0|1,0,0]=3 357 B6R0.3 NC[C@@H](N)C(=O)O 13823 [1,1,0,0,0,0|1,0,0]=3 358 B6R0.3 NC[C@H](N)C(=O)O 13356 [1,1,0,0,0,0|1,0,0]=3 359 B6R0.3 NC[C@H](N)C(=O)O 13818 [1,1,0,0,0,0|1,0,0]=3 360 B6R0.3 NC[C@H](O)C(=O)O 26012 [1,1,0,0,0,0|1,0,0]=3 361 B6R0.3 N[C@@H](CO)C(=O)O 10994 [1,1,0,0,0,0|1,0,0]=3 362 B6R0.3 N[C@@H](CS)C(=O)O 19006 [1,1,0,0,0,0|1,0,0]=3 363 B6R0.3 N[C@@H](CS)C(=O)O 19010 [1,1,0,0,0,0|1,0,0]=3 364 B6R0.3 N[C@@H](CS)C(=O)O 23844 [1,1,0,0,0,0|1,0,0]=3 365 B6R0.3 N[C@H](CO)C(=O)O 10704 [1,1,0,0,0,0|1,0,0]=3 366 B6R0.3 N[C@H](CS)C(=O)O 12314 [1,1,0,0,0,0|1,0,0]=3 367 B6R0.3 N[C@H](CS)C(=O)O 16838 [1,1,0,0,0,0|1,0,0]=3 368 B6R0.3 N[C@H](CS)C(=O)O 23177 [1,1,0,0,0,0|1,0,0]=3 369 B6R0.3 N[C@H](CS)C(=O)O 29024 [1,1,0,0,0,0|1,0,0]=3 370 B6R0.5 CCCP(=O)(O)O 35052 [1,1,0,0,0,0|1,0,0]=3 371 B6R0.5 CCCS(=O)(=O)Cl 24570 [1,1,0,0,0,0|1,0,1]=4 372 B6R0.5 NCCP(=O)(O)O 24873 [1,1,0,0,0,0|2,0,0]=4 373 B6R0.5 NCCP(=O)(O)O 24874 [1,1,0,0,0,0|2,0,0]=4 374 B6R0.5 NCCS(=O)(=O)O 18250 [1,1,0,0,0,0|2,0,0]=4 375 B6R0.6 BrCCCCCBr 3909 [1,1,0,0,0,0|1,0,1]=4 376 B6R0.6 C#CCCCCC 13058 [1,1,0,0,0,0|1,0,1]=4 377 B6R0.6 C#CCCCCO 13078 [1,1,0,0,0,0|0,0,2]=4 378 B6R0.6 CC#CCCCO 13089 [1,1,0,0,0,0|0,0,2]=4 379 B6R0.6 CCCC#CCO 13064 [1,1,0,0,0,0|0,0,2]=4 380 B6R0.6 CCCCCC=O 3077 [1,1,0,0,0,0|0,0,0]=2 381 B6R0.6 CCCCCCBr 3776 [1,1,0,0,0,0|1,0,1]=4 382 B6R0.6 CCCCCCI 3945 [1,1,0,0,0,0|1,0,1]=4 383 B6R0.6 CCCCNCC 10254 [1,1,0,0,0,0|1,0,1]=4 384 B6R0.6 CCCCOCC 12525 [1,1,0,0,0,0|1,0,1]=4 385 B6R0.6 CCCOCCCl 14348 [1,1,0,0,0,0|1,0,1]=4 386 B6R0.6 CCC\C=C\CO 18917 [1,1,0,0,0,0|0,0,1]=3 387 B6R0.6 CCOCCC#N 24829 [1,1,0,0,0,0|1,0,1]=4 388 B6R0.6 CCOCCCO 1937 [1,1,0,0,0,0|0,0,1]=3 389 B6R0.6 COCCCCCl 1935 [1,1,0,0,0,0|1,0,1]=4 390 B6R0.6 COCCCCO 1938 [1,1,0,0,0,0|0,0,1]=3 391 B6R0.6 ClCCCCCBr 15271 [1,1,0,0,0,0|1,0,1]=4 392 B6R0.6 ICCCCCI 3853 [1,1,0,0,0,0|1,0,1]=4 393 B6R0.6 N#CCCCCBr 26949 [1,1,0,0,0,0|1,0,1]=4 394 B6R0.6 N#CCCCCCl 25473 [1,1,0,0,0,0|1,0,1]=4 395 B6R0.6 O=CCCCCCl 27418 [1,1,0,0,0,0|0,0,0]=2 396 B6R0.6 OCCCCCBr 22989 [1,1,0,0,0,0|0,0,1]=3 397 B6R0.6 OCCSCCO 35355 [1,1,0,0,0,0|1,0,1]=4 398 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,2,0,0,0,0|0,0,0]=2 399 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,2,0,0,0,0|0,0,0]=2 400 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,2,0,0,0,0|0,0,0]=2 401 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,2,0,0,0,0|0,0,0]=2 402 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,2,0,0,0,0|0,0,0]=2 403 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,2,0,0,0,0|1,0,0]=3 404 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,2,0,0,0,0|1,0,0]=3 405 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,2,0,0,0,0|1,0,0]=3 406 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO 18483 [0,2,0,0,0,0|1,0,0]=3 407 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO 21064 [0,2,0,0,0,0|1,0,1]=4 408 B8R0.5 C#CC[C@@H](N)CC(=O)O 30075 [0,2,0,0,0,0|0,0,1]=3 409 B8R0.5 C#CC[C@H](N)CC(=O)O 30067 [0,2,0,0,0,0|0,0,1]=3 410 B8R0.5 C=CC[C@@H](N)CC(=O)O 30072 [0,2,0,0,0,0|0,0,1]=3 411 B8R0.5 C=CC[C@H](N)CC(=O)O 30120 [0,2,0,0,0,0|0,0,1]=3 412 B8R0.5 CCOC(=O)CC(=O)Cl 18139 [0,2,0,0,0,0|1,0,1]=4 413 B8R0.5 CCOC(=O)CC(C)=O 14160 [0,2,0,0,0,0|1,0,1]=4 414 B8R0.5 CCOC(=O)CC(N)=O 33632 [0,2,0,0,0,0|1,0,1]=4 415 B8R0.5 COCC(C)OC(C)=O 4049 [0,2,0,0,0,0|2,0,0]=4 416 B8R0.16 COC(CC(C)=O)OC 13759 [0,2,0,0,0,0|2,0,0]=4 417 B8R0.19 CCC(=O)CC(=O)CC 21961 [0,2,0,0,0,0|1,0,1]=4 418 B8R0.19 CCC(=O)CC(=O)OC 18684 [0,2,0,0,0,0|0,0,1]=3 419 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [0,2,0,0,0,0|0,0,0]=2 420 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [0,2,0,0,0,0|0,0,0]=2 421 B8R0.19 COC(=O)CC(=O)CCl 11042 [0,2,0,0,0,0|1,0,1]=4 422 B8R0.19 COC(=O)CC(O)CCl 21114 [0,2,0,0,0,0|1,0,0]=3 423 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [0,2,0,0,0,0|1,0,0]=3 424 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 29924 [0,2,0,0,0,0|0,0,2]=4 425 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 29923 [0,2,0,0,0,0|0,0,2]=4 426 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 12857 [0,2,0,0,0,0|1,0,1]=4 427 B8R0.23 CC(=O)N[C@H](C)C(=O)O 12867 [0,2,0,0,0,0|1,0,1]=4 428 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,2,0,0,0,0|1,0,1]=4 429 B8R0.23 CC(C)CC(N)B(O)O 33618 [0,2,0,0,0,0|1,0,1]=4 430 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,2,0,0,0,0|0,0,0]=2 431 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,2,0,0,0,0|0,0,0]=2 432 B8R0.23 CC(C)C[C@@H](N)B(O)O 33656 [0,2,0,0,0,0|1,0,1]=4 433 B8R0.23 CC(C)C[C@@H](N)B(O)O 33657 [0,2,0,0,0,0|1,0,1]=4 434 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,2,0,0,0,0|0,0,0]=2 435 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,2,0,0,0,0|0,0,0]=2 436 B8R0.23 CC(C)C[C@H](N)B(O)O 33650 [0,2,0,0,0,0|1,0,1]=4 437 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,2,0,0,0,0|0,0,0]=2 438 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,2,0,0,0,0|1,0,0]=3 439 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,2,0,0,0,0|0,0,0]=2 440 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,2,0,0,0,0|0,0,0]=2 441 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,2,0,0,0,0|0,0,0]=2 442 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,2,0,0,0,0|0,0,0]=2 443 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,2,0,0,0,0|0,0,0]=2 444 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,2,0,0,0,0|0,0,0]=2 445 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,2,0,0,0,0|0,0,0]=2 446 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,2,0,0,0,0|0,0,0]=2 447 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,2,0,0,0,0|0,0,0]=2 448 B8R0.23 NC(=O)CC(N)C(=O)O 15167 [0,2,0,0,0,0|1,0,1]=4 449 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 15169 [0,2,0,0,0,0|1,0,1]=4 450 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 20981 [0,2,0,0,0,0|1,0,1]=4 451 B8R0.23 NC(=O)C[C@H](N)C(=O)O 15166 [0,2,0,0,0,0|1,0,1]=4 452 B8R0.23 NC(=O)C[C@H](N)C(=O)O 24959 [0,2,0,0,0,0|1,0,1]=4 453 B8R0.23 NC(CC(=O)O)C(=O)O 12370 [0,2,0,0,0,0|1,0,1]=4 454 B8R0.23 NC(CC(=O)[O-])C(=O)O 15160 [0,2,0,0,0,0|1,0,1]=4 455 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 8074 [0,2,0,0,0,0|1,0,1]=4 456 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 15135 [0,2,0,0,0,0|1,0,1]=4 457 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 35349 [0,2,0,0,0,0|1,0,1]=4 458 B8R0.23 N[C@H](CC(=O)O)C(=O)O 8073 [0,2,0,0,0,0|1,0,1]=4 459 B8R0.23 O=C(O)CC(O)C(=O)O 20057 [0,2,0,0,0,0|1,0,1]=4 460 B8R0.23 O=C(O)CC(S)C(=O)O 35232 [0,2,0,0,0,0|1,0,1]=4 461 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O 6254 [0,2,0,0,0,0|1,0,1]=4 462 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 7917 [0,2,0,0,0,0|1,0,1]=4 463 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 13815 [0,2,0,0,0,0|1,0,1]=4 464 B8R0.23 O=C(O)C[C@H](Cl)C(=O)O 6255 [0,2,0,0,0,0|1,0,1]=4 465 B8R0.1 C=COC(=O)CCCC 13121 [0,2,0,0,0,0|0,0,0]=2 466 B8R0.1 CCOC(=O)CCC#N 31621 [0,2,0,0,0,0|1,0,1]=4 467 B8R0.1 CCOC(=O)CCCBr 3949 [0,2,0,0,0,0|1,0,0]=3 468 B8R0.1 CCOC(=O)CCCI 35852 [0,2,0,0,0,0|1,0,0]=3 469 B8R0.1 CCOC(=O)NCCCl 23479 [0,2,0,0,0,0|2,0,0]=4 470 B8R0.3 C=CC[C@@H](N)C(=O)OC 30168 [0,2,0,0,0,0|0,0,2]=4 471 B8R0.3 CCC[C@H](N)C(=O)OC 10951 [0,2,0,0,0,0|0,0,0]=2 472 B8R0.6 C#CC(O)CCCCC 11033 [0,2,0,0,0,0|1,0,1]=4 473 B8R0.6 C=CC(=O)OCCCC 21089 [0,2,0,0,0,0|1,0,0]=3 474 B8R0.6 CCCSCC(=O)OC 28955 [0,2,0,0,0,0|0,0,0]=2 475 B8R0.6 COC(=O)CCCCN 31883 [0,2,0,0,0,0|0,0,0]=2 476 B8R0.8 CCCCC(N)B(O)O 33619 [0,2,0,0,0,0|1,0,1]=4 477 B8R0.8 CCCC[C@@H](N)C(=O)O 27353 [0,2,0,0,0,0|0,0,0]=2 478 B8R0.8 CCCC[C@H](N)C(=O)O 21410 [0,2,0,0,0,0|0,0,0]=2 479 B8R0.8 CSCCC(N)C(=O)O 20205 [0,2,0,0,0,0|0,0,0]=2 480 B8R0.8 CSCC[C@H](N)C(=O)O 14349 [0,2,0,0,0,0|0,0,0]=2 481 B8R0.8 CSCC[C@H](N)C(=O)O 18503 [0,2,0,0,0,0|0,0,0]=2 482 B8R0.8 C[Se]CC[C@H](N)C(=O)O 13834 [0,2,0,0,0,0|0,0,0]=2 483 B8R0.8 NCCCC(N)C(=O)O 36401 [0,2,0,0,0,0|0,0,0]=2 484 B8R0.8 NCCC[C@@H](N)C(=O)O 12441 [0,2,0,0,0,0|0,0,0]=2 485 B8R0.8 NCCC[C@H](N)C(=O)O 13024 [0,2,0,0,0,0|0,0,0]=2 486 B8R0.8 NCCC[C@H](N)C(=O)O 21979 [0,2,0,0,0,0|0,0,0]=2 487 B8R0.9 COC(=O)CCC(=O)Cl 13239 [0,2,0,0,0,0|1,0,1]=4 488 B8R0.9 C[C@@H](CO)CC[N+](=O)[O-] 14438 [0,2,0,0,0,0|1,0,1]=4 489 B8R0.9 NCC(=O)CCC(=O)O 29927 [0,2,0,0,0,0|0,0,1]=3 490 B8R0.9 NCC(=O)NCC(=O)O 14973 [0,2,0,0,0,0|1,0,1]=4 491 B8R0.7 CC(=O)OCCCCCl 13100 [0,2,0,0,0,0|1,0,0]=3 492 B8R0.7 CCCCCCB(O)O 29486 [0,2,0,0,0,0|1,0,1]=4 493 B8R0.7 CCCCCCC(C)=O 26418 [0,2,0,0,0,0|1,0,0]=3 494 B8R0.7 CCCCCCC(C)O 21480 [0,2,0,0,0,0|1,0,1]=4 495 B8R0.7 CCCCCC[C@@H](C)O 6072 [0,2,0,0,0,0|1,0,1]=4 496 B8R0.7 CCCCCC[C@H](C)O 17259 [0,2,0,0,0,0|1,0,1]=4 497 B8R0.7 CCCCCC[C@H](C)O 6073 [0,2,0,0,0,0|1,0,1]=4 498 B8R0.7 COCCOCC(=O)Cl 36078 [0,2,0,0,0,0|1,0,0]=3 499 B8R0.7 COCCOCC(=O)O 31986 [0,2,0,0,0,0|0,0,0]=2 500 B8R0.7 N=C(N)NCCCCN 15220 [0,2,0,0,0,0|2,0,0]=4 501 B8R0.7 NCCCCCC(=O)O 35821 [0,2,0,0,0,0|0,0,0]=2 502 B8R0.7 O=C(O)CCCCCBr 3777 [0,2,0,0,0,0|0,0,0]=2 503 B8R0.21 CCCCCS(=O)(=O)[O-] 25498 [0,2,0,0,0,0|1,0,1]=4 504 B8R0.21 O=S(=O)(O)CCCCO 32076 [0,2,0,0,0,0|1,0,0]=3 505 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,2,0,0,0,0|1,0,1]=4 506 B8R0.28 CC(C)CCCC(=O)O 36049 [0,2,0,0,0,0|0,0,0]=2 507 B8R0.28 CN(C)CCCC(=O)O 35953 [0,2,0,0,0,0|0,0,0]=2 508 B8R0.28 O=C(O)CCCC(=O)O 18989 [0,2,0,0,0,0|0,0,1]=3 509 B8R0.28 O=C(O)CNCC(=O)O 35020 [0,2,0,0,0,0|1,0,1]=4 510 B8R0.28 O=C(O)COCC(O)=S 10792 [0,2,0,0,0,0|1,0,1]=4 511 B8R0.12 C=CCC(C)(C)C(=O)O 12797 [0,2,0,0,0,0|0,0,2]=4 512 B8R0.12 C=CC[C@@](C)(N)C(=O)O 30177 [0,2,0,0,0,0|0,0,2]=4 513 B8R0.12 C=CC[C@](C)(N)C(=O)O 30178 [0,2,0,0,0,0|0,0,2]=4 514 B8R0.12 CC(C)(CCN)C(=O)O 33781 [0,2,0,0,0,0|1,0,0]=3 515 B8R0.29 CC(C)(C)NCC(=O)O 32009 [0,2,0,0,0,0|1,0,0]=3 516 B8R0.29 CC(C)(C)NCC(=O)O 32035 [0,2,0,0,0,0|1,0,0]=3 517 B8R0.29 CS(=O)(=O)CCC(=O)O 23949 [0,2,0,0,0,0|1,0,0]=3 518 B8R0.29 NS(=O)(=O)CCC(=O)O 27469 [0,2,0,0,0,0|2,0,0]=4 519 B8R0.29 O=C(O)CCC(F)(F)F 26976 [0,2,0,0,0,0|1,0,0]=3 520 B6R1.2 BrC1=CCCC1 29715 [1,0,0,1,0,0|2,0,0]=4 521 B6R1.2 CC1=NCCC1 9412 [1,0,0,1,0,0|2,0,0]=4 522 B6R1.2 CC1CCCO1 10841 [1,0,0,1,0,0|1,0,1]=4 523 B6R1.2 NC1=NCCC1 32058 [1,0,0,1,0,0|2,0,0]=4 524 B6R1.2 O=C1C=CCC1 9803 [1,0,0,1,0,0|1,0,1]=4 525 B6R1.2 O=C1CCCC1 30304 [1,0,0,1,0,0|1,0,0]=3 526 B6R1.2 O=C1CCCN1 19110 [1,0,0,1,0,0|1,0,0]=3 527 B6R1.2 O=C1CCNC1 21931 [1,0,0,1,0,0|2,0,0]=4 528 B6R1.2 O=C1CCOC1 15127 [1,0,0,1,0,0|2,0,0]=4 529 B6R1.2 O=C1CCSC1 5575 [1,0,0,1,0,0|2,0,0]=4 530 B6R1.2 O=C1CNCN1 23395 [1,0,0,1,0,0|2,0,0]=4 531 B6R1.2 O=C1NCCO1 8624 [1,0,0,1,0,0|1,0,0]=3 532 B6R1.2 O=C1NCCS1 14582 [1,0,0,1,0,0|1,1,0]=4 533 B6R1.2 O=S1CCCC1 12544 [1,0,0,1,0,0|2,0,0]=4 534 B6R1.2 O=S1OCCO1 1901 [1,0,0,1,0,0|2,0,0]=4 535 B6R1.2 OC1=NNCC1 44776 [1,0,0,1,0,0|2,0,0]=4 536 B6R1.2 OC1CCCC1 20387 [1,0,0,1,0,0|1,0,1]=4 537 B6R1.2 S=C1CCCN1 20272 [1,0,0,1,0,0|1,1,0]=4 538 B6R1.5 NC1CC(=O)C1 16442 [1,0,0,1,0,0|2,0,0]=4 539 B6R1.10 O=S1(=O)CCC1 25943 [1,0,0,1,0,0|1,0,1]=4 540 B6R1.11 CC(=O)C1CC1 16205 [1,0,0,1,0,0|1,0,0]=3 541 B6R1.11 N=C(N)C1CC1 9046 [1,0,0,1,0,0|2,0,0]=4 542 B6R1.11 NC(=O)C1CC1 21401 [1,0,0,1,0,0|1,0,0]=3 543 B6R1.11 NC(=S)C1CC1 29327 [1,0,0,1,0,0|1,1,0]=4 544 B6R1.11 O=C(Cl)C1CC1 10555 [1,0,0,1,0,0|1,0,0]=3 545 B6R1.11 O=C(O)C1CC1 10557 [1,0,0,1,0,0|0,0,0]=2 546 B6R1.11 O=C([O-])C1CO1 26336 [1,0,0,1,0,0|1,0,1]=4 547 B6R1.11 OB(O)C1CC1 4014 [1,0,0,1,0,0|1,0,1]=4 548 B6R1.1 C1=COCCC1 9508 [1,0,0,1,0,0|0,0,1]=3 549 B6R1.1 C1CCNCC1 21964 [1,0,0,1,0,0|1,0,1]=4 550 B6R1.1 C1CCNCC1 7701 [1,0,0,1,0,0|1,0,1]=4 551 B6R1.1 C1CCOCC1 9509 [1,0,0,1,0,0|0,0,1]=3 552 B6R1.1 C1CCSCC1 10562 [1,0,0,1,0,0|0,1,1]=4 553 B6R1.1 C1COCCN1 15002 [1,0,0,1,0,0|1,0,1]=4 554 B6R1.1 C1COCCN1 18231 [1,0,0,1,0,0|1,0,1]=4 555 B6R1.6 BrCC1CCC1 23272 [1,0,0,1,0,0|1,0,1]=4 556 B6R1.6 N#CC1CCC1 25445 [1,0,0,1,0,0|1,0,1]=4 557 B6R1.6 NCC1CCC1 21304 [1,0,0,1,0,0|1,0,1]=4 558 B6R1.6 O=CC1CCC1 23840 [1,0,0,1,0,0|0,0,0]=2 559 B6R1.6 OCC1CCC1 23465 [1,0,0,1,0,0|0,0,1]=3 560 B6R1.6 OCC1CNC1 19094 [1,0,0,1,0,0|1,0,1]=4 561 B6R1.6 OCC1COC1 29376 [1,0,0,1,0,0|1,0,1]=4 562 B8R1.1 O=C1C=C[C@@H](CO)O1 7063 [0,1,0,1,0,0|0,0,2]=4 563 B8R1.1 O=C1CCC(CO)N1 21689 [0,1,0,1,0,0|1,0,0]=3 564 B8R1.1 O=C1CCC(CO)O1 21691 [0,1,0,1,0,0|0,0,0]=2 565 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,1,0,1,0,0|1,0,0]=3 566 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,1,0,1,0,0|1,0,0]=3 567 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,1,0,1,0,0|0,0,0]=2 568 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,1,0,1,0,0|1,0,0]=3 569 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,1,0,1,0,0|1,0,0]=3 570 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,1,0,1,0,0|0,0,0]=2 571 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,1,0,1,0,0|1,0,0]=3 572 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,1,0,1,0,0|2,0,0]=4 573 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,1,0,1,0,0|2,0,0]=4 574 B8R1.1 O=C1OCC(CO)O1 36276 [0,1,0,1,0,0|1,0,0]=3 575 B8R1.4 CN1CCCC(O)C1 6759 [0,1,0,1,0,0|1,0,1]=4 576 B8R1.4 CN1CCNC(=O)C1 23318 [0,1,0,1,0,0|2,0,0]=4 577 B8R1.4 C[C@@H]1CNC[C@@H](C)O1 24849 [0,1,0,1,0,0|1,0,1]=4 578 B8R1.4 C[C@@H]1CNC[C@@H](C)O1 35396 [0,1,0,1,0,0|1,0,1]=4 579 B8R1.4 C[C@H]1CNC[C@@H](C)O1 16624 [0,1,0,1,0,0|1,0,1]=4 580 B8R1.4 NC1=CC(=O)CCC1 14449 [0,1,0,1,0,0|1,0,1]=4 581 B8R1.4 NC1CCCC(O)C1 12673 [0,1,0,1,0,0|1,0,1]=4 582 B8R1.4 NC1CCNC(=O)C1 22226 [0,1,0,1,0,0|1,0,0]=3 583 B8R1.4 N[C@@H]1CCC[C@H](O)C1 19468 [0,1,0,1,0,0|1,0,1]=4 584 B8R1.4 N[C@H]1CCC[C@H](O)C1 19472 [0,1,0,1,0,0|1,0,1]=4 585 B8R1.4 O=C1CCCC(=O)C1 11104 [0,1,0,1,0,0|1,0,1]=4 586 B8R1.4 O=C1CCCC(=O)O1 36227 [0,1,0,1,0,0|0,0,1]=3 587 B8R1.4 O=C1CCNC(=O)C1 22543 [0,1,0,1,0,0|1,0,1]=4 588 B8R1.4 O=C1COCC(=O)O1 24329 [0,1,0,1,0,0|1,0,1]=4 589 B8R1.4 OC1CCCC(O)C1 44853 [0,1,0,1,0,0|1,0,1]=4 590 B8R1.18 CC1CC(=O)N(C)C1 24945 [0,1,0,1,0,0|2,0,0]=4 591 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [0,1,0,1,0,0|1,0,1]=4 592 B8R1.40 NCC(=O)NC1CC1 16649 [0,1,0,1,0,0|2,0,0]=4 593 B8R1.51 CC1(C)CCC(=O)N1 22248 [0,1,0,1,0,0|1,0,0]=3 594 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,1,0,1,0,0|0,0,0]=2 595 B8R1.51 CC1(C)CNC(=O)C1 25550 [0,1,0,1,0,0|2,0,0]=4 596 B8R1.51 CC1(C)CNC(=O)N1 34122 [0,1,0,1,0,0|2,0,0]=4 597 B8R1.51 CC1(C)OCC(=O)O1 21008 [0,1,0,1,0,0|1,0,0]=3 598 B8R1.2 NOC1CCCCO1 13867 [0,1,0,1,0,0|0,0,2]=4 599 B8R1.2 O=CC1CCCCC1 3082 [0,1,0,1,0,0|1,0,1]=4 600 B8R1.2 O=CC1CCCCN1 18309 [0,1,0,1,0,0|1,0,1]=4 601 B8R1.2 O=CC1CCCCN1 6773 [0,1,0,1,0,0|1,0,1]=4 602 B8R1.2 O=CN1CCCCC1 7728 [0,1,0,1,0,0|2,0,0]=4 603 B8R1.2 OCC1CCCCC1 3098 [0,1,0,1,0,0|1,0,1]=4 604 B8R1.2 OCC1CCCCN1 6779 [0,1,0,1,0,0|1,0,1]=4 605 B8R1.2 OCC1CCCCO1 9734 [0,1,0,1,0,0|0,0,2]=4 606 B8R1.3 CN1CCC(=O)CC1 8508 [0,1,0,1,0,0|2,0,0]=4 607 B8R1.3 N[C@H]1CC[C@@H](O)CC1 20492 [0,1,0,1,0,0|1,0,1]=4 608 B8R1.3 N[C@H]1CC[C@@H](O)CC1 24009 [0,1,0,1,0,0|1,0,1]=4 609 B8R1.3 N[C@H]1CC[C@@H](O)CC1 24394 [0,1,0,1,0,0|1,0,1]=4 610 B8R1.3 N[C@H]1CC[C@H](O)CC1 19763 [0,1,0,1,0,0|1,0,1]=4 611 B8R1.3 N[C@H]1CC[C@H](O)CC1 5726 [0,1,0,1,0,0|1,0,1]=4 612 B8R1.3 O=C1CCC(=O)CC1 13686 [0,1,0,1,0,0|1,0,1]=4 613 B8R1.3 O=C1CCC(=O)NC1 20071 [0,1,0,1,0,0|1,0,1]=4 614 B8R1.3 O=C1CCC(O)CN1 20072 [0,1,0,1,0,0|1,0,0]=3 615 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,1,0,1,0,0|1,0,0]=3 616 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,1,0,1,0,0|1,0,0]=3 617 B8R1.3 OC1CCC(O)CC1 10843 [0,1,0,1,0,0|1,0,1]=4 618 B8R1.3 O[C@H]1CC[C@H](O)CC1 24603 [0,1,0,1,0,0|1,0,1]=4 619 B8R1.5 CC1CCCCC1=O 15725 [0,1,0,1,0,0|1,0,0]=3 620 B8R1.5 CC1CCCCC1O 10840 [0,1,0,1,0,0|1,0,1]=4 621 B8R1.5 CC1CNCCC1=O 15830 [0,1,0,1,0,0|2,0,0]=4 622 B8R1.5 CN1CCNCC1=O 23102 [0,1,0,1,0,0|2,0,0]=4 623 B8R1.5 NC1CCCCC1O 35400 [0,1,0,1,0,0|1,0,1]=4 624 B8R1.5 NN1CCCCC1=O 18113 [0,1,0,1,0,0|1,0,0]=3 625 B8R1.5 N[C@@H]1CCCC[C@@H]1O 15185 [0,1,0,1,0,0|1,0,1]=4 626 B8R1.5 N[C@@H]1CCCC[C@H]1O 15120 [0,1,0,1,0,0|1,0,1]=4 627 B8R1.5 N[C@@H]1CCCC[C@H]1O 15180 [0,1,0,1,0,0|1,0,1]=4 628 B8R1.5 N[C@@H]1CCCC[C@H]1O 19553 [0,1,0,1,0,0|1,0,1]=4 629 B8R1.5 N[C@H]1CCCC[C@@H]1O 15181 [0,1,0,1,0,0|1,0,1]=4 630 B8R1.5 N[C@H]1CCCC[C@@H]1O 17368 [0,1,0,1,0,0|1,0,1]=4 631 B8R1.5 N[C@H]1CCCC[C@H]1O 14514 [0,1,0,1,0,0|1,0,1]=4 632 B8R1.5 N[C@H]1CCCC[C@H]1O 15183 [0,1,0,1,0,0|1,0,1]=4 633 B8R1.5 N[C@H]1CCCC[C@H]1O 19551 [0,1,0,1,0,0|1,0,1]=4 634 B8R1.5 N[C@H]1CCCNC1=O 17890 [0,1,0,1,0,0|1,0,0]=3 635 B8R1.5 O=C1CCCCC1=O 13287 [0,1,0,1,0,0|0,0,1]=3 636 B8R1.5 O=C1CCCCC1Br 17636 [0,1,0,1,0,0|1,0,0]=3 637 B8R1.5 O=C1CCNCC1Br 14523 [0,1,0,1,0,0|2,0,0]=4 638 B8R1.5 O=C1CCOCC1F 26608 [0,1,0,1,0,0|2,0,0]=4 639 B8R1.22 O=C1CCCCCC1 15555 [0,1,0,1,0,0|1,0,0]=3 640 B8R1.22 O=C1CCCCCN1 32271 [0,1,0,1,0,0|1,0,0]=3 641 B8R1.22 O=C1CCCCCO1 15924 [0,1,0,1,0,0|0,0,0]=2 642 B8R1.22 O=C1CCCNCC1 17662 [0,1,0,1,0,0|1,0,0]=3 643 B8R1.38 COC(=O)C1CCC1 23839 [0,1,0,1,0,0|0,0,0]=2 644 B8R1.38 COC(=O)C1CCN1 23978 [0,1,0,1,0,0|1,0,0]=3 645 B8R1.38 COC(=O)C1CNC1 18800 [0,1,0,1,0,0|1,0,0]=3 646 B8R1.38 COC(=O)C1CNC1 23516 [0,1,0,1,0,0|1,0,0]=3 647 B8R1.50 CC1=C(O)C(=O)CO1 7034 [0,1,0,1,0,0|1,0,1]=4 648 B8R1.50 CC1CCN(C)C1=O 24944 [0,1,0,1,0,0|2,0,0]=4 649 B8R1.50 O=C1CCC(=O)N1O 10972 [0,1,0,1,0,0|1,0,1]=4 650 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,1,0,1,0,0|2,0,0]=4 651 B8R1.52 OCC1(F)CCCC1 34878 [0,1,0,1,0,0|1,0,1]=4 652 B8R1.7 CC(=O)C1CCCC1 16480 [0,1,0,1,0,0|1,0,0]=3 653 B8R1.7 NC(=O)[C@@H]1CCCN1 13020 [0,1,0,1,0,0|1,0,0]=3 654 B8R1.7 NC(=O)[C@@H]1CCCN1 5667 [0,1,0,1,0,0|1,0,0]=3 655 B8R1.7 NC(=O)[C@H]1CCCN1 10997 [0,1,0,1,0,0|1,0,0]=3 656 B8R1.7 O=C(Cl)C1CCCC1 13237 [0,1,0,1,0,0|1,0,0]=3 657 B8R1.7 O=C(Cl)C1CCOC1 30317 [0,1,0,1,0,0|1,0,0]=3 658 B8R1.7 O=C(O)C1CCCC1 14153 [0,1,0,1,0,0|0,0,0]=2 659 B8R1.7 O=C(O)C1CCCN1 20613 [0,1,0,1,0,0|0,0,0]=2 660 B8R1.7 O=C(O)C1CCCO1 7088 [0,1,0,1,0,0|0,0,0]=2 661 B8R1.7 O=C(O)C1CCNC1 10439 [0,1,0,1,0,0|0,0,0]=2 662 B8R1.7 O=C(O)C1CCNC1 16223 [0,1,0,1,0,0|0,0,0]=2 663 B8R1.7 O=C(O)C1CCOC1 22077 [0,1,0,1,0,0|0,0,0]=2 664 B8R1.7 O=C(O)[C@@H]1C=CCN1 13924 [0,1,0,1,0,0|0,0,2]=4 665 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [0,1,0,1,0,0|0,0,0]=2 666 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [0,1,0,1,0,0|0,0,0]=2 667 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [0,1,0,1,0,0|0,0,0]=2 668 B8R1.7 O=C(O)[C@@H]1COCN1 16415 [0,1,0,1,0,0|1,0,0]=3 669 B8R1.7 O=C(O)[C@@H]1CSCN1 8297 [0,1,0,1,0,0|1,0,0]=3 670 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [0,1,0,1,0,0|0,0,0]=2 671 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [0,1,0,1,0,0|0,0,0]=2 672 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [0,1,0,1,0,0|0,0,0]=2 673 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [0,1,0,1,0,0|0,0,0]=2 674 B8R1.7 OB(O)C1CCCC1 7792 [0,1,0,1,0,0|1,0,1]=4 675 B8R1.72 CC1(O)CCCCC1 20381 [0,1,0,1,0,0|1,0,1]=4 676 B8R1.72 CC1(O)CCCCC1 26390 [0,1,0,1,0,0|1,0,1]=4 677 B8R1.72 CC1(O)CCNCC1 17607 [0,1,0,1,0,0|1,0,1]=4 678 B8R1.72 CC1(O)CCNCC1 30335 [0,1,0,1,0,0|1,0,1]=4 679 B8R1.72 O=S1(=O)CCCCN1 33754 [0,1,0,1,0,0|1,0,1]=4 680 B8R1.72 O=S1(=O)CCCCO1 35222 [0,1,0,1,0,0|1,0,0]=3 681 B8R1.72 O=S1(=O)CCNCC1 10419 [0,1,0,1,0,0|1,0,1]=4 682 B8R1.72 O=S1(=O)CCNCC1 10420 [0,1,0,1,0,0|1,0,1]=4 683 B8R1.72 O=S1(=O)CCNCC1 30342 [0,1,0,1,0,0|1,0,1]=4 684 B8R1.23 C=C1CC(C(=O)O)C1 36024 [0,1,0,1,0,0|0,0,1]=3 685 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,1,0,1,0,0|0,0,0]=2 686 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,1,0,1,0,0|1,0,0]=3 687 B8R1.23 NC1CC(C(=O)O)C1 29386 [0,1,0,1,0,0|0,0,0]=2 688 B8R1.23 O=C1CC(C(=O)O)C1 14220 [0,1,0,1,0,0|0,0,1]=3 689 B8R1.54 CC(=O)C(=O)C1CC1 14769 [0,1,0,1,0,0|1,0,1]=4 690 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [0,1,0,1,0,0|0,0,0]=2 691 B8R1.78 CC1(C(=O)O)COC1 14214 [0,1,0,1,0,0|1,0,0]=3 692 B8R1.78 NC1(C(=O)O)CCC1 13879 [0,1,0,1,0,0|0,0,0]=2 693 B8R1.78 NC1(C(=O)O)CCC1 19788 [0,1,0,1,0,0|0,0,0]=2 694 B8R1.78 O=C(O)C1(Br)CCC1 35338 [0,1,0,1,0,0|0,0,0]=2 695 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [0,1,0,1,0,0|1,0,0]=3