0 B6R0.4 C#CCCC(=O)O 32190 [0,0,0,0,0,0|1,0,1]=2 1 B6R0.4 C=C(C)CNCC 10272 [0,0,0,0,0,0|4,0,0]=4 2 B6R0.4 C=CCCC(=O)O 20009 [0,0,0,0,0,0|1,0,1]=2 3 B6R0.4 C=CCOC(=O)Cl 20427 [0,0,0,0,0,0|3,0,1]=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|2,0,0]=2 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 CC(C)NCCN 8612 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.4 CCCCB(O)O 1765 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.4 CCCCC(=O)Cl 21358 [0,0,0,0,0,0|2,0,0]=2 11 B6R0.4 CCCCC(=O)[O-] 27064 [0,0,0,0,0,0|1,0,1]=2 12 B6R0.4 CCCC[C@@H](C)N 6753 [0,0,0,0,0,0|3,0,1]=4 13 B6R0.4 CCCC[C@@H](C)O 6730 [0,0,0,0,0,0|2,0,1]=3 14 B6R0.4 CCCC[C@H](C)N 6750 [0,0,0,0,0,0|3,0,1]=4 15 B6R0.4 CCCC[C@H](C)O 6732 [0,0,0,0,0,0|2,0,1]=3 16 B6R0.4 CCNCC(=O)O 23122 [0,0,0,0,0,0|2,0,0]=2 17 B6R0.4 CC\C=C\C(C)=O 32068 [0,0,0,0,0,0|2,0,2]=4 18 B6R0.4 CN(C)CCCCl 20698 [0,0,0,0,0,0|4,0,0]=4 19 B6R0.4 COCCC(O)Br 10478 [0,0,0,0,0,0|3,0,1]=4 20 B6R0.4 O=C(Cl)CCCCl 32347 [0,0,0,0,0,0|2,0,0]=2 21 B6R0.4 O=C(O)CCCBr 3754 [0,0,0,0,0,0|1,0,0]=1 22 B6R0.4 O=C(O)CCCS 36247 [0,0,0,0,0,0|1,0,0]=1 23 B5R0.1 CC#CC(=O)O 16226 [1,0,0,0,0,0|0,0,2]=3 24 B5R0.1 CC(=O)NCO 11062 [1,0,0,0,0,0|3,0,0]=4 25 B5R0.1 CCCB(O)O 6019 [1,0,0,0,0,0|1,0,1]=3 26 B5R0.1 CCCC(=N)N 16315 [1,0,0,0,0,0|2,0,0]=3 27 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|1,0,0]=2 28 B5R0.1 CCCC(C)N 26317 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.1 CCC[C@@H](C)O 6721 [1,0,0,0,0,0|1,0,1]=3 30 B5R0.1 CCC[C@H](C)O 6719 [1,0,0,0,0,0|1,0,1]=3 31 B5R0.1 CCOC(=S)[S-] 36079 [1,0,0,0,0,0|1,2,0]=4 32 B5R0.1 CCOC(C)=N 2020 [1,0,0,0,0,0|3,0,0]=4 33 B5R0.1 CCSC(C)=S 12459 [1,0,0,0,0,0|2,1,0]=4 34 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|1,0,0]=2 35 B5R0.1 COCC(C)O 1904 [1,0,0,0,0,0|2,0,1]=4 36 B5R0.1 COC[C@@H](C)O 6714 [1,0,0,0,0,0|2,0,1]=4 37 B5R0.1 COC[C@H](C)O 6715 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.1 C[C@@H](O)CCO 6724 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.1 C[C@H](O)CCO 6722 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.1 N#CCC(=O)O 20139 [1,0,0,0,0,0|0,0,2]=3 41 B5R0.1 NCCC(=O)O 10996 [1,0,0,0,0,0|0,0,0]=1 42 B5R0.1 NCCC(N)=O 18936 [1,0,0,0,0,0|1,0,0]=2 43 B5R0.1 O=C(Cl)CCBr 31904 [1,0,0,0,0,0|2,0,0]=3 44 B5R0.1 O=C(Cl)CCCl 13691 [1,0,0,0,0,0|2,0,0]=3 45 B5R0.1 O=C(O)CCCl 13689 [1,0,0,0,0,0|1,0,0]=2 46 B5R0.1 O=C(O)CCO 12598 [1,0,0,0,0,0|1,0,0]=2 47 B5R0.1 O=C(O)CCS 36422 [1,0,0,0,0,0|1,0,0]=2 48 B5R0.1 O=C(O)\C=C\Cl 35750 [1,0,0,0,0,0|1,0,2]=4 49 B5R0.1 O=C(O)\C=C\I 11671 [1,0,0,0,0,0|1,0,2]=4 50 B5R0.1 O=[N+]([O-])CCO 14208 [1,0,0,0,0,0|2,0,1]=4 51 B5R0.2 BrCCCCBr 3870 [1,0,0,0,0,0|2,0,1]=4 52 B5R0.2 C#CCCCC 13057 [1,0,0,0,0,0|2,0,1]=4 53 B5R0.2 C#CCCCCl 34956 [1,0,0,0,0,0|2,0,1]=4 54 B5R0.2 C#CCCCO 2025 [1,0,0,0,0,0|1,0,2]=4 55 B5R0.2 C=COCCCl 17316 [1,0,0,0,0,0|3,0,0]=4 56 B5R0.2 CCCC#CO 13063 [1,0,0,0,0,0|1,0,2]=4 57 B5R0.2 CCCCCI 3960 [1,0,0,0,0,0|2,0,1]=4 58 B5R0.2 CNCCCN 26279 [1,0,0,0,0,0|2,0,0]=3 59 B5R0.2 CNCCCO 30456 [1,0,0,0,0,0|2,0,1]=4 60 B5R0.2 COCCC=O 24309 [1,0,0,0,0,0|2,0,0]=3 61 B5R0.2 COCCCBr 11240 [1,0,0,0,0,0|3,0,0]=4 62 B5R0.2 COCCCCl 18632 [1,0,0,0,0,0|3,0,0]=4 63 B5R0.2 COCCCN 16804 [1,0,0,0,0,0|2,0,0]=3 64 B5R0.2 COCCCO 1936 [1,0,0,0,0,0|2,0,1]=4 65 B5R0.2 ClCCCCBr 36136 [1,0,0,0,0,0|2,0,1]=4 66 B5R0.2 ICCCCI 3842 [1,0,0,0,0,0|2,0,1]=4 67 B5R0.2 N#CCCCBr 28726 [1,0,0,0,0,0|2,0,1]=4 68 B5R0.2 N#CCCCCl 26537 [1,0,0,0,0,0|2,0,1]=4 69 B5R0.2 NCCCCN 25424 [1,0,0,0,0,0|1,0,1]=3 70 B5R0.2 OCCCCCl 17292 [1,0,0,0,0,0|1,0,1]=3 71 B5R0.2 OCCCCCl 23235 [1,0,0,0,0,0|1,0,1]=3 72 B5R0.2 O\C=C\CCO 35113 [1,0,0,0,0,0|1,0,1]=3 73 B7R0.2 C=CC(C)CC(=O)O 21406 [0,1,0,0,0,0|1,0,1]=3 74 B7R0.2 CCC(=O)CC(C)=O 24813 [0,1,0,0,0,0|2,0,1]=4 75 B7R0.2 CCC(C)CC(=O)O 11272 [0,1,0,0,0,0|1,0,0]=2 76 B7R0.2 CCC(N)CC(=O)O 13448 [0,1,0,0,0,0|1,0,0]=2 77 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,1,0,0,0,0|1,0,0]=2 78 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,1,0,0,0,0|1,0,0]=2 79 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,1,0,0,0,0|1,0,2]=4 80 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,1,0,0,0,0|0,0,0]=1 81 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,1,0,0,0,0|0,0,0]=1 82 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,1,0,0,0,0|1,0,0]=2 83 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,1,0,0,0,0|1,0,0]=2 84 B7R0.3 C=CCOC(=O)OC 26330 [0,1,0,0,0,0|2,0,1]=4 85 B7R0.3 CC(CO)CCCO 25460 [0,1,0,0,0,0|2,0,1]=4 86 B7R0.3 COC(=O)CCC#N 12831 [0,1,0,0,0,0|0,0,2]=3 87 B7R0.3 COC(=O)CCC=O 29717 [0,1,0,0,0,0|1,0,1]=3 88 B7R0.3 COC(=O)\C=C\CBr 26000 [0,1,0,0,0,0|1,0,2]=4 89 B7R0.3 COC(=O)\C=C\CBr 26406 [0,1,0,0,0,0|1,0,2]=4 90 B7R0.4 C#CCCCC(=O)O 35033 [0,1,0,0,0,0|1,0,0]=2 91 B7R0.4 C=CCNCC(=O)O 22903 [0,1,0,0,0,0|1,0,1]=3 92 B7R0.4 CC(=O)CCCCCl 29051 [0,1,0,0,0,0|2,0,0]=3 93 B7R0.4 CCCCCB(O)O 27260 [0,1,0,0,0,0|2,0,1]=4 94 B7R0.4 CCCCCC(=O)Cl 21359 [0,1,0,0,0,0|2,0,0]=3 95 B7R0.4 CCCCCC(C)O 3094 [0,1,0,0,0,0|2,0,1]=4 96 B7R0.4 CCCCC[C@@H](C)O 6739 [0,1,0,0,0,0|2,0,1]=4 97 B7R0.4 CCCCC[C@H](C)O 6736 [0,1,0,0,0,0|2,0,1]=4 98 B7R0.4 CCC\C=C\C(C)=O 18920 [0,1,0,0,0,0|2,0,1]=4 99 B7R0.4 CCO\C=C\C(=O)O 20958 [0,1,0,0,0,0|1,0,2]=4 100 B7R0.4 COCCOC(=O)Cl 12774 [0,1,0,0,0,0|3,0,0]=4 101 B7R0.4 NCCCCC(=O)O 18964 [0,1,0,0,0,0|0,0,0]=1 102 B7R0.4 NCCCCC(=O)O 31880 [0,1,0,0,0,0|0,0,0]=1 103 B7R0.4 O=C(Cl)CCCCBr 36169 [0,1,0,0,0,0|2,0,0]=3 104 B7R0.4 O=C(Cl)CCCCCl 10919 [0,1,0,0,0,0|2,0,0]=3 105 B7R0.4 O=C(O)CCCCBr 3843 [0,1,0,0,0,0|1,0,0]=2 106 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [0,1,0,0,0,0|1,0,1]=3 107 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [0,1,0,0,0,0|1,0,1]=3 108 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [0,1,0,0,0,0|1,0,1]=3 109 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [0,1,0,0,0,0|1,0,1]=3 110 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [0,1,0,0,0,0|1,0,1]=3 111 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [0,1,0,0,0,0|1,0,1]=3 112 B7R0.5 CCCC(C)C(=O)Cl 21794 [0,1,0,0,0,0|2,0,0]=3 113 B7R0.5 CCCC(C)C(=O)O 2465 [0,1,0,0,0,0|1,0,0]=2 114 B7R0.5 CCC[C@H](C)C(=O)O 5642 [0,1,0,0,0,0|1,0,0]=2 115 B7R0.5 CCC[C@H](N)C(=O)O 5727 [0,1,0,0,0,0|1,0,0]=2 116 B7R0.5 NC(CCO)C(=O)O 13833 [0,1,0,0,0,0|1,0,0]=2 117 B7R0.5 NC(CCS)C(=O)O 19432 [0,1,0,0,0,0|1,0,0]=2 118 B7R0.5 NCCC(N)C(=O)O 13824 [0,1,0,0,0,0|0,0,0]=1 119 B7R0.5 NCCC(N)C(=O)O 14752 [0,1,0,0,0,0|0,0,0]=1 120 B7R0.5 NCCC(O)C(=O)O 23215 [0,1,0,0,0,0|0,0,0]=1 121 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [0,1,0,0,0,0|0,0,0]=1 122 B7R0.5 NCC[C@H](N)C(=O)O 35110 [0,1,0,0,0,0|0,0,0]=1 123 B7R0.5 NCC[C@H](O)C(=O)O 5719 [0,1,0,0,0,0|0,0,0]=1 124 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [0,1,0,0,0,0|1,0,0]=2 125 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,1,0,0,0,0|1,0,0]=2 126 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [0,1,0,0,0,0|1,0,0]=2 127 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,1,0,0,0,0|1,0,0]=2 128 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [0,1,0,0,0,0|2,0,0]=3 129 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,1,0,0,0,0|1,0,0]=2 130 B7R0.6 C=C(C)CCC(C)=O 25282 [0,1,0,0,0,0|2,0,1]=4 131 B7R0.6 CC(=O)CCC(=O)O 11206 [0,1,0,0,0,0|1,0,1]=3 132 B7R0.6 CC(=O)NCC(=O)O 8849 [0,1,0,0,0,0|2,0,1]=4 133 B7R0.6 CC(C)CCB(O)O 29488 [0,1,0,0,0,0|2,0,1]=4 134 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,1,0,0,0,0|2,0,0]=3 135 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [0,1,0,0,0,0|2,0,1]=4 136 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,1,0,0,0,0|2,0,0]=3 137 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [0,1,0,0,0,0|2,0,0]=3 138 B7R0.6 O=C([O-])CSC(F)F 30267 [0,1,0,0,0,0|2,0,1]=4 139 B7R0.8 CCCCS(=O)(=O)[O-] 25545 [0,1,0,0,0,0|2,0,1]=4 140 B7R0.8 NCCCP(=O)(O)O 10325 [0,1,0,0,0,0|1,0,0]=2 141 B7R0.8 NCCCS(=O)(=O)O 18251 [0,1,0,0,0,0|1,0,0]=2 142 B7R0.8 NCCOP(=O)(O)O 44756 [0,1,0,0,0,0|2,0,0]=3 143 B7R0.8 O=S(=O)(Cl)CCCF 26227 [0,1,0,0,0,0|2,0,1]=4 144 B7R1.2 CC1=CC(=O)CC1 25608 [0,0,0,1,0,0|2,0,1]=4 145 B7R1.2 CC1=CCC(=O)O1 16859 [0,0,0,1,0,0|1,0,2]=4 146 B7R1.2 CC1COC(=O)C1 35360 [0,0,0,1,0,0|3,0,0]=4 147 B7R1.2 CC1COC(=O)O1 27468 [0,0,0,1,0,0|2,0,0]=3 148 B7R1.2 CN1CCC(=O)C1 20342 [0,0,0,1,0,0|3,0,0]=4 149 B7R1.2 CN1CCC(N)C1 15706 [0,0,0,1,0,0|3,0,0]=4 150 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,0,0,1,0,0|1,0,0]=2 151 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,0,0,1,0,0|2,0,0]=3 152 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,0,0,1,0,0|2,0,0]=3 153 B7R1.2 NC1CNC(=O)C1 31656 [0,0,0,1,0,0|2,0,0]=3 154 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [0,0,0,1,0,0|1,0,1]=3 155 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [0,0,0,1,0,0|1,0,1]=3 156 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,0,0,1,0,0|2,0,0]=3 157 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [0,0,0,1,0,0|1,0,1]=3 158 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,0,0,1,0,0|2,0,0]=3 159 B7R1.2 O=C1C=CC(O)O1 25366 [0,0,0,1,0,0|1,0,2]=4 160 B7R1.2 O=C1CC(O)CO1 35886 [0,0,0,1,0,0|3,0,0]=4 161 B7R1.2 O=C1CCC(=O)N1 13765 [0,0,0,1,0,0|2,0,1]=4 162 B7R1.2 O=C1CCC(=O)O1 21337 [0,0,0,1,0,0|1,0,1]=3 163 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,0,0,1,0,0|3,0,0]=4 164 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,0,0,1,0,0|3,0,0]=4 165 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,0,0,1,0,0|3,0,0]=4 166 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,0,0,1,0,0|3,0,0]=4 167 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,0,0,1,0,0|3,0,0]=4 168 B7R1.3 BrC1=CCCCC1 29716 [0,0,0,1,0,0|3,0,0]=4 169 B7R1.3 BrC1CCCNC1 6733 [0,0,0,1,0,0|2,0,1]=4 170 B7R1.3 CC1CCCNC1 7705 [0,0,0,1,0,0|2,0,1]=4 171 B7R1.3 FC1CCCNC1 24370 [0,0,0,1,0,0|2,0,1]=4 172 B7R1.3 F[C@@H]1CCCNC1 24371 [0,0,0,1,0,0|2,0,1]=4 173 B7R1.3 F[C@H]1CCCNC1 24372 [0,0,0,1,0,0|2,0,1]=4 174 B7R1.3 NC1CCCNC1 6731 [0,0,0,1,0,0|2,0,1]=4 175 B7R1.3 NC1CCCNC1 6755 [0,0,0,1,0,0|2,0,1]=4 176 B7R1.3 N[C@@H]1CCCNC1 3013 [0,0,0,1,0,0|2,0,1]=4 177 B7R1.3 N[C@H]1CCCNC1 11476 [0,0,0,1,0,0|2,0,1]=4 178 B7R1.3 O=C1CCCCN1 16892 [0,0,0,1,0,0|2,0,0]=3 179 B7R1.3 O=C1CCCCO1 20208 [0,0,0,1,0,0|1,0,0]=2 180 B7R1.3 O=C1CCCNC1 24362 [0,0,0,1,0,0|1,0,0]=2 181 B7R1.3 O=C1CCCNC1 26624 [0,0,0,1,0,0|1,0,0]=2 182 B7R1.3 O=C1CCCOC1 15125 [0,0,0,1,0,0|2,0,0]=3 183 B7R1.3 O=C1CCCOC1 19912 [0,0,0,1,0,0|2,0,0]=3 184 B7R1.3 O=C1CCNCC1 6789 [0,0,0,1,0,0|3,0,0]=4 185 B7R1.3 O=C1CCNCC1 7756 [0,0,0,1,0,0|3,0,0]=4 186 B7R1.3 O=C1CCOCC1 9557 [0,0,0,1,0,0|3,0,0]=4 187 B7R1.3 O=C1CCSCC1 18603 [0,0,0,1,0,0|3,0,0]=4 188 B7R1.3 O=C1CNCCN1 23093 [0,0,0,1,0,0|2,0,0]=3 189 B7R1.3 O=C1CNCCN1 8557 [0,0,0,1,0,0|2,0,0]=3 190 B7R1.3 O=C1CNCCO1 27815 [0,0,0,1,0,0|2,0,0]=3 191 B7R1.3 O=C1COCCN1 25157 [0,0,0,1,0,0|3,0,0]=4 192 B7R1.3 O=C1COCCO1 14989 [0,0,0,1,0,0|2,0,0]=3 193 B7R1.3 O=C1NCCCN1 12422 [0,0,0,1,0,0|3,0,0]=4 194 B7R1.3 O=S1OCCCO1 21949 [0,0,0,1,0,0|3,0,0]=4 195 B7R1.3 OC1CCCCN1 6787 [0,0,0,1,0,0|2,0,1]=4 196 B7R1.3 OC1CCCNC1 6782 [0,0,0,1,0,0|1,0,1]=3 197 B7R1.3 OC1CCCNC1 6818 [0,0,0,1,0,0|1,0,1]=3 198 B7R1.3 OC1CCCOC1 20064 [0,0,0,1,0,0|2,0,1]=4 199 B7R1.3 O[C@@H]1CCCNC1 11310 [0,0,0,1,0,0|1,0,1]=3 200 B7R1.3 O[C@@H]1CCCNC1 24363 [0,0,0,1,0,0|1,0,1]=3 201 B7R1.3 O[C@@H]1CCCOC1 24398 [0,0,0,1,0,0|2,0,1]=4 202 B7R1.3 O[C@H]1CCCNC1 11309 [0,0,0,1,0,0|1,0,1]=3 203 B7R1.3 O[C@H]1CCCNC1 24364 [0,0,0,1,0,0|1,0,1]=3 204 B7R1.3 O[C@H]1CCCOC1 24399 [0,0,0,1,0,0|2,0,1]=4 205 B7R1.14 CC1(C)CCCN1 22249 [0,0,0,1,0,0|2,0,1]=4 206 B7R1.14 CC1(O)CCCC1 29357 [0,0,0,1,0,0|2,0,1]=4 207 B7R1.14 O=S1(=O)CCCC1 35244 [0,0,0,1,0,0|2,0,1]=4 208 B7R1.14 O=S1(=O)CCCN1 23887 [0,0,0,1,0,0|1,0,1]=3 209 B7R1.14 O=S1(=O)CCCO1 25432 [0,0,0,1,0,0|2,0,1]=4 210 B7R1.18 CC(O)C1CCC1 16458 [0,0,0,1,0,0|2,0,1]=4 211 B7R1.18 NC(=O)C1CNC1 29374 [0,0,0,1,0,0|3,0,0]=4 212 B7R1.18 NC(=O)C1CNC1 29375 [0,0,0,1,0,0|3,0,0]=4 213 B7R1.18 O=C(O)C1CCC1 14139 [0,0,0,1,0,0|1,0,0]=2 214 B7R1.18 O=C(O)C1CCN1 19101 [0,0,0,1,0,0|0,0,0]=1 215 B7R1.18 O=C(O)C1CCN1 24713 [0,0,0,1,0,0|0,0,0]=1 216 B7R1.18 O=C(O)C1CCO1 18479 [0,0,0,1,0,0|1,0,0]=2 217 B7R1.18 O=C(O)C1CNC1 10160 [0,0,0,1,0,0|2,0,0]=3 218 B7R1.18 O=C(O)C1CNC1 30447 [0,0,0,1,0,0|2,0,0]=3 219 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [0,0,0,1,0,0|0,0,0]=1 220 B7R1.18 OB(O)C1CCC1 30320 [0,0,0,1,0,0|2,0,1]=4 221 B7R1.20 O=C(O)CC1CC1 19703 [0,0,0,1,0,0|1,0,0]=2 222 B4R0.1 C#CC(=O)O 23201 [2,0,0,0,0,0|0,0,2]=4 223 B4R0.1 C=CC(=O)O 21090 [2,0,0,0,0,0|0,0,2]=4 224 B4R0.1 CC(=O)CBr 24199 [2,0,0,0,0,0|2,0,0]=4 225 B4R0.1 CCB(O)O 7960 [2,0,0,0,0,0|1,0,1]=4 226 B4R0.1 CCC(C)O 6718 [2,0,0,0,0,0|1,0,1]=4 227 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|1,0,0]=3 228 B4R0.1 CCS(=O)[O-] 24643 [2,0,0,0,0,0|1,0,1]=4 229 B4R0.1 CC[C@@H](C)O 6717 [2,0,0,0,0,0|1,0,1]=4 230 B4R0.1 C[C@@H](O)CN 5721 [2,0,0,0,0,0|1,0,1]=4 231 B4R0.1 C[C@H](O)CN 5720 [2,0,0,0,0,0|1,0,1]=4 232 B4R0.1 NC(=O)CBr 31995 [2,0,0,0,0,0|2,0,0]=4 233 B4R0.1 NC(=O)CI 12542 [2,0,0,0,0,0|2,0,0]=4 234 B4R0.1 NCC(=O)O 18924 [2,0,0,0,0,0|0,0,0]=2 235 B4R0.1 NCC(=O)[O-] 26210 [2,0,0,0,0,0|0,0,1]=3 236 B4R0.1 NCC(=O)[O-] 9921 [2,0,0,0,0,0|0,0,1]=3 237 B4R0.1 NCC(N)=O 13019 [2,0,0,0,0,0|1,0,0]=3 238 B4R0.1 NNC(N)=O 15701 [2,0,0,0,0,0|2,0,0]=4 239 B4R0.1 O=C(Cl)CBr 24880 [2,0,0,0,0,0|2,0,0]=4 240 B4R0.1 O=C(O)CBr 13144 [2,0,0,0,0,0|1,0,0]=3 241 B4R0.1 O=CC(=O)O 19965 [2,0,0,0,0,0|1,0,1]=4 242 B4R0.2 C#CCCO 13071 [2,0,0,0,0,0|1,0,1]=4 243 B4R0.2 C=CCCN 10268 [2,0,0,0,0,0|0,0,1]=3 244 B4R0.2 C=CCCN 36002 [2,0,0,0,0,0|0,0,1]=3 245 B4R0.2 C=CCCO 18909 [2,0,0,0,0,0|1,0,1]=4 246 B4R0.2 C=COCC 18645 [2,0,0,0,0,0|2,0,0]=4 247 B4R0.2 CCCCBr 3752 [2,0,0,0,0,0|1,0,1]=4 248 B4R0.2 CCCCI 3939 [2,0,0,0,0,0|1,0,1]=4 249 B4R0.2 CCN=C=O 18636 [2,0,0,0,0,0|1,0,1]=4 250 B4R0.2 CNCCN 4020 [2,0,0,0,0,0|1,0,1]=4 251 B4R0.2 COCCO 35138 [2,0,0,0,0,0|1,0,1]=4 252 B4R0.2 CSCCN 19131 [2,0,0,0,0,0|1,0,1]=4 253 B4R0.2 CSCCO 10846 [2,0,0,0,0,0|1,0,1]=4 254 B4R0.2 C\C=C\CC 19602 [2,0,0,0,0,0|1,0,1]=4 255 B4R0.2 ICCCI 3858 [2,0,0,0,0,0|2,0,0]=4 256 B4R0.2 N#CCC=O 18435 [2,0,0,0,0,0|0,0,2]=4 257 B4R0.2 N#CCCN 19134 [2,0,0,0,0,0|1,0,1]=4 258 B4R0.2 N#CCCO 22156 [2,0,0,0,0,0|0,0,2]=4 259 B4R0.2 NCCCBr 18801 [2,0,0,0,0,0|1,0,0]=3 260 B4R0.2 NCCCN 10839 [2,0,0,0,0,0|1,0,0]=3 261 B4R0.2 NNCCO 45109 [2,0,0,0,0,0|1,0,0]=3 262 B6R0.1 C#CC(=O)OCC 4070 [1,1,0,0,0,0|2,0,0]=4 263 B6R0.1 C=CC(=O)OCC 24719 [1,1,0,0,0,0|2,0,0]=4 264 B6R0.1 CC#CC(=O)OC 12783 [1,1,0,0,0,0|0,0,2]=4 265 B6R0.1 CCOC(=O)C#N 26282 [1,1,0,0,0,0|2,0,0]=4 266 B6R0.1 CCOC(=O)C=O 27307 [1,1,0,0,0,0|1,0,1]=4 267 B6R0.1 CCOC(=O)CF 23757 [1,1,0,0,0,0|2,0,0]=4 268 B6R0.1 CCOC(=O)CN 10926 [1,1,0,0,0,0|2,0,0]=4 269 B6R0.1 CCOC(=O)NO 12451 [1,1,0,0,0,0|1,0,0]=3 270 B6R0.1 CC\C=C(/C)C=O 36081 [1,1,0,0,0,0|1,0,1]=4 271 B6R0.1 CNCC(=O)OC 10901 [1,1,0,0,0,0|1,0,0]=3 272 B6R0.1 COC(=O)CCBr 19970 [1,1,0,0,0,0|1,0,0]=3 273 B6R0.1 COC(=O)CCN 10900 [1,1,0,0,0,0|0,0,0]=2 274 B6R0.1 O=C(CBr)CCBr 35308 [1,1,0,0,0,0|2,0,0]=4 275 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [1,1,0,0,0,0|1,0,1]=4 276 B6R0.2 CC(C)=CC(=O)O 21295 [1,1,0,0,0,0|0,0,2]=4 277 B6R0.2 CC(C)CB(O)O 7976 [1,1,0,0,0,0|1,0,1]=4 278 B6R0.2 CC(Cl)OC(=O)Cl 17418 [1,1,0,0,0,0|2,0,0]=4 279 B6R0.2 CC(O)CC(=O)O 13860 [1,1,0,0,0,0|0,0,0]=2 280 B6R0.2 CN(C)CC(=O)O 21520 [1,1,0,0,0,0|1,0,0]=3 281 B6R0.2 C[C@@H](N)CC(=O)O 30087 [1,1,0,0,0,0|0,0,0]=2 282 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [1,1,0,0,0,0|1,0,1]=4 283 B6R0.2 C[C@H](N)CC(=O)O 13856 [1,1,0,0,0,0|0,0,0]=2 284 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [1,1,0,0,0,0|1,0,1]=4 285 B6R0.2 O=C(O)CC(=O)O 35063 [1,1,0,0,0,0|1,0,1]=4 286 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [1,1,0,0,0,0|2,0,0]=4 287 B6R0.3 C=CC(N)C(=O)O 21785 [1,1,0,0,0,0|0,0,2]=4 288 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [1,1,0,0,0,0|0,0,2]=4 289 B6R0.3 C=C[C@H](N)C(=O)O 21786 [1,1,0,0,0,0|0,0,2]=4 290 B6R0.3 C=C[C@H](N)C(=O)O 29432 [1,1,0,0,0,0|0,0,2]=4 291 B6R0.3 CC(CN)C(=O)O 21922 [1,1,0,0,0,0|0,0,0]=2 292 B6R0.3 CC(CN)C(=O)O 30383 [1,1,0,0,0,0|0,0,0]=2 293 B6R0.3 CCC(=O)C(=O)O 24837 [1,1,0,0,0,0|0,0,1]=3 294 B6R0.3 CCC(=O)C(=O)[O-] 17406 [1,1,0,0,0,0|0,0,2]=4 295 B6R0.3 CCC(Br)C(=O)O 14564 [1,1,0,0,0,0|0,0,0]=2 296 B6R0.3 CCC(C)B(O)O 29484 [1,1,0,0,0,0|1,0,1]=4 297 B6R0.3 CCC(N)C(=O)O 27168 [1,1,0,0,0,0|0,0,0]=2 298 B6R0.3 CCN(C)C(=O)Cl 16066 [1,1,0,0,0,0|2,0,0]=4 299 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [1,1,0,0,0,0|0,0,0]=2 300 B6R0.3 CC[C@@H](C)C(=O)O 32186 [1,1,0,0,0,0|0,0,0]=2 301 B6R0.3 CC[C@@H](N)C(=O)O 13431 [1,1,0,0,0,0|0,0,0]=2 302 B6R0.3 CC[C@@H](N)C(=O)O 15607 [1,1,0,0,0,0|0,0,0]=2 303 B6R0.3 CC[C@H](Br)C(=O)O 8279 [1,1,0,0,0,0|0,0,0]=2 304 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|0,0,0]=2 305 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|0,0,0]=2 306 B6R0.3 CC[C@H](N)B(O)O 33648 [1,1,0,0,0,0|1,0,1]=4 307 B6R0.3 CC[C@H](N)B(O)O 33649 [1,1,0,0,0,0|1,0,1]=4 308 B6R0.3 CC[C@H](N)C(=O)O 16473 [1,1,0,0,0,0|0,0,0]=2 309 B6R0.3 CC[C@H](N)C(=O)O 16477 [1,1,0,0,0,0|0,0,0]=2 310 B6R0.3 CC[C@H](N)C(N)=O 28166 [1,1,0,0,0,0|1,0,0]=3 311 B6R0.3 CC[C@H](N)C(N)=O 5725 [1,1,0,0,0,0|1,0,0]=3 312 B6R0.3 CC[C@H](O)C(=O)O 8265 [1,1,0,0,0,0|0,0,0]=2 313 B6R0.3 CN[C@@H](C)C(=O)O 24906 [1,1,0,0,0,0|1,0,0]=3 314 B6R0.3 C[C@H](CO)C(=O)O 14230 [1,1,0,0,0,0|1,0,0]=3 315 B6R0.3 C\C=C(/C)C(=O)O 30426 [1,1,0,0,0,0|0,0,2]=4 316 B6R0.3 NC(=O)[C@@H](N)CO 26034 [1,1,0,0,0,0|2,0,0]=4 317 B6R0.3 NC(CO)C(=O)O 11003 [1,1,0,0,0,0|1,0,0]=3 318 B6R0.3 NC(CS)C(=O)O 12372 [1,1,0,0,0,0|1,0,0]=3 319 B6R0.3 NCC(N)C(=O)O 13822 [1,1,0,0,0,0|0,0,0]=2 320 B6R0.3 NCC(O)C(=O)O 23947 [1,1,0,0,0,0|0,0,0]=2 321 B6R0.3 NC[C@@H](N)C(=O)O 13823 [1,1,0,0,0,0|0,0,0]=2 322 B6R0.3 NC[C@H](N)C(=O)O 13356 [1,1,0,0,0,0|0,0,0]=2 323 B6R0.3 NC[C@H](N)C(=O)O 13818 [1,1,0,0,0,0|0,0,0]=2 324 B6R0.3 NC[C@H](O)C(=O)O 26012 [1,1,0,0,0,0|0,0,0]=2 325 B6R0.3 N[C@@H](CO)C(=O)O 10994 [1,1,0,0,0,0|1,0,0]=3 326 B6R0.3 N[C@@H](CS)C(=O)O 19006 [1,1,0,0,0,0|1,0,0]=3 327 B6R0.3 N[C@@H](CS)C(=O)O 19010 [1,1,0,0,0,0|1,0,0]=3 328 B6R0.3 N[C@@H](CS)C(=O)O 23844 [1,1,0,0,0,0|1,0,0]=3 329 B6R0.3 N[C@H](CO)C(=O)O 10704 [1,1,0,0,0,0|1,0,0]=3 330 B6R0.3 N[C@H](CS)C(=O)O 12314 [1,1,0,0,0,0|1,0,0]=3 331 B6R0.3 N[C@H](CS)C(=O)O 16838 [1,1,0,0,0,0|1,0,0]=3 332 B6R0.3 N[C@H](CS)C(=O)O 23177 [1,1,0,0,0,0|1,0,0]=3 333 B6R0.3 N[C@H](CS)C(=O)O 29024 [1,1,0,0,0,0|1,0,0]=3 334 B6R0.5 CCCP(=O)(O)O 35052 [1,1,0,0,0,0|1,0,0]=3 335 B6R0.5 CCCS(=O)(=O)Cl 24570 [1,1,0,0,0,0|1,0,1]=4 336 B6R0.5 CS(=O)(=O)CCN 35369 [1,1,0,0,0,0|1,0,1]=4 337 B6R0.5 NCCP(=O)(O)O 24873 [1,1,0,0,0,0|1,0,0]=3 338 B6R0.5 NCCP(=O)(O)O 24874 [1,1,0,0,0,0|1,0,0]=3 339 B6R0.5 NCCS(=O)(=O)O 18250 [1,1,0,0,0,0|1,0,0]=3 340 B6R0.5 NCCS(=O)(=O)[O-] 35035 [1,1,0,0,0,0|1,0,1]=4 341 B6R0.6 C#CCCCCO 13078 [1,1,0,0,0,0|1,0,1]=4 342 B6R0.6 C=COCCON 44715 [1,1,0,0,0,0|2,0,0]=4 343 B6R0.6 CCCCCC=O 3077 [1,1,0,0,0,0|1,0,0]=3 344 B6R0.6 CCC\C=C\CO 18917 [1,1,0,0,0,0|1,0,1]=4 345 B6R0.6 CCOCCCO 1937 [1,1,0,0,0,0|1,0,1]=4 346 B6R0.6 COCCCCCl 1935 [1,1,0,0,0,0|1,0,1]=4 347 B6R0.6 COCCCCO 1938 [1,1,0,0,0,0|1,0,1]=4 348 B6R0.6 NCCOCCN 31824 [1,1,0,0,0,0|1,0,1]=4 349 B6R0.6 NCCOCCN 31825 [1,1,0,0,0,0|1,0,1]=4 350 B6R0.6 O=CCCCCCl 27418 [1,1,0,0,0,0|1,0,0]=3 351 B6R0.6 OCCCCCBr 22989 [1,1,0,0,0,0|1,0,1]=4 352 B6R0.6 OCCSCCO 35355 [1,1,0,0,0,0|1,0,1]=4 353 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,2,0,0,0,0|1,0,0]=3 354 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,2,0,0,0,0|1,0,0]=3 355 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,2,0,0,0,0|1,0,0]=3 356 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,2,0,0,0,0|1,0,0]=3 357 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,2,0,0,0,0|1,0,0]=3 358 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,2,0,0,0,0|2,0,0]=4 359 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,2,0,0,0,0|2,0,0]=4 360 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,2,0,0,0,0|2,0,0]=4 361 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO 18483 [0,2,0,0,0,0|1,0,0]=3 362 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO 21064 [0,2,0,0,0,0|1,0,1]=4 363 B8R0.5 C#CC[C@@H](N)CC(=O)O 30075 [0,2,0,0,0,0|1,0,0]=3 364 B8R0.5 C#CC[C@H](N)CC(=O)O 30067 [0,2,0,0,0,0|1,0,0]=3 365 B8R0.5 C=CC[C@@H](N)CC(=O)O 30072 [0,2,0,0,0,0|1,0,0]=3 366 B8R0.5 C=CC[C@H](N)CC(=O)O 30120 [0,2,0,0,0,0|1,0,0]=3 367 B8R0.19 CCC(=O)CC(=O)OC 18684 [0,2,0,0,0,0|1,0,1]=4 368 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [0,2,0,0,0,0|1,0,0]=3 369 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [0,2,0,0,0,0|1,0,0]=3 370 B8R0.19 COC(=O)CC(=O)CCl 11042 [0,2,0,0,0,0|1,0,1]=4 371 B8R0.19 COC(=O)CC(O)CCl 21114 [0,2,0,0,0,0|1,0,0]=3 372 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [0,2,0,0,0,0|1,0,0]=3 373 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 29924 [0,2,0,0,0,0|1,0,1]=4 374 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 29923 [0,2,0,0,0,0|1,0,1]=4 375 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,2,0,0,0,0|1,0,0]=3 376 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,2,0,0,0,0|1,0,0]=3 377 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,2,0,0,0,0|1,0,0]=3 378 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,2,0,0,0,0|1,0,0]=3 379 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,2,0,0,0,0|1,0,0]=3 380 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,2,0,0,0,0|2,0,0]=4 381 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,2,0,0,0,0|1,0,0]=3 382 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,2,0,0,0,0|1,0,0]=3 383 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,2,0,0,0,0|1,0,0]=3 384 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,2,0,0,0,0|1,0,0]=3 385 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,2,0,0,0,0|1,0,0]=3 386 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,2,0,0,0,0|1,0,0]=3 387 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,2,0,0,0,0|1,0,0]=3 388 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,2,0,0,0,0|1,0,0]=3 389 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,2,0,0,0,0|1,0,0]=3 390 B8R0.23 NC(=O)CC(N)C(=O)O 15167 [0,2,0,0,0,0|0,0,1]=3 391 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 15169 [0,2,0,0,0,0|0,0,1]=3 392 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 20981 [0,2,0,0,0,0|0,0,1]=3 393 B8R0.23 NC(=O)C[C@H](N)C(=O)O 15166 [0,2,0,0,0,0|0,0,1]=3 394 B8R0.23 NC(=O)C[C@H](N)C(=O)O 24959 [0,2,0,0,0,0|0,0,1]=3 395 B8R0.23 NC(CC(=O)O)C(=O)O 12370 [0,2,0,0,0,0|1,0,1]=4 396 B8R0.23 NC(CC(=O)[O-])C(=O)O 15160 [0,2,0,0,0,0|1,0,1]=4 397 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 8074 [0,2,0,0,0,0|1,0,1]=4 398 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 15135 [0,2,0,0,0,0|1,0,1]=4 399 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 35349 [0,2,0,0,0,0|1,0,1]=4 400 B8R0.23 N[C@H](CC(=O)O)C(=O)O 8073 [0,2,0,0,0,0|1,0,1]=4 401 B8R0.23 O=C(O)CC(O)C(=O)O 20057 [0,2,0,0,0,0|1,0,1]=4 402 B8R0.23 O=C(O)CC(S)C(=O)O 35232 [0,2,0,0,0,0|1,0,1]=4 403 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O 6254 [0,2,0,0,0,0|1,0,1]=4 404 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 7917 [0,2,0,0,0,0|1,0,1]=4 405 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 13815 [0,2,0,0,0,0|1,0,1]=4 406 B8R0.23 O=C(O)C[C@H](Cl)C(=O)O 6255 [0,2,0,0,0,0|1,0,1]=4 407 B8R0.23 [*]C(=O)[C@@H](N)CC(N)=O 24967 [0,2,0,0,0,0|1,0,1]=4 408 B8R0.1 C=COC(=O)CCCC 13121 [0,2,0,0,0,0|1,0,0]=3 409 B8R0.1 CCOC(=O)CCC#N 31621 [0,2,0,0,0,0|0,0,2]=4 410 B8R0.1 CCOC(=O)CCCBr 3949 [0,2,0,0,0,0|1,0,0]=3 411 B8R0.1 CCOC(=O)CCCI 35852 [0,2,0,0,0,0|1,0,0]=3 412 B8R0.1 CCOC(=O)NCCCl 23479 [0,2,0,0,0,0|2,0,0]=4 413 B8R0.3 C=CC[C@@H](N)C(=O)OC 30168 [0,2,0,0,0,0|1,0,1]=4 414 B8R0.3 CCC[C@H](N)C(=O)OC 10951 [0,2,0,0,0,0|1,0,0]=3 415 B8R0.6 C=CC(=O)OCCCC 21089 [0,2,0,0,0,0|2,0,0]=4 416 B8R0.6 CCCSCC(=O)OC 28955 [0,2,0,0,0,0|1,0,0]=3 417 B8R0.6 COC(=O)CCCCN 31883 [0,2,0,0,0,0|0,0,0]=2 418 B8R0.8 CCCC[C@@H](N)C(=O)O 27353 [0,2,0,0,0,0|1,0,0]=3 419 B8R0.8 CCCC[C@H](N)C(=O)O 21410 [0,2,0,0,0,0|1,0,0]=3 420 B8R0.8 CSCCC(N)C(=O)O 20205 [0,2,0,0,0,0|1,0,0]=3 421 B8R0.8 CSCC[C@H](N)C(=O)O 14349 [0,2,0,0,0,0|1,0,0]=3 422 B8R0.8 CSCC[C@H](N)C(=O)O 18503 [0,2,0,0,0,0|1,0,0]=3 423 B8R0.8 C[Se]CC[C@H](N)C(=O)O 13834 [0,2,0,0,0,0|1,0,0]=3 424 B8R0.8 NCCCC(N)C(=O)O 36401 [0,2,0,0,0,0|0,0,0]=2 425 B8R0.8 NCCC[C@@H](N)C(=O)O 12441 [0,2,0,0,0,0|0,0,0]=2 426 B8R0.8 NCCC[C@H](N)C(=O)O 13024 [0,2,0,0,0,0|0,0,0]=2 427 B8R0.8 NCCC[C@H](N)C(=O)O 21979 [0,2,0,0,0,0|0,0,0]=2 428 B8R0.9 COC(=O)CCC(=O)Cl 13239 [0,2,0,0,0,0|1,0,1]=4 429 B8R0.9 NCC(=O)CCC(=O)O 29927 [0,2,0,0,0,0|0,0,0]=2 430 B8R0.9 NCC(=O)NCC(=O)O 14973 [0,2,0,0,0,0|0,0,1]=3 431 B8R0.7 CC(=O)OCCCCCl 13100 [0,2,0,0,0,0|2,0,0]=4 432 B8R0.7 CCCCCCC(C)=O 26418 [0,2,0,0,0,0|2,0,0]=4 433 B8R0.7 COCCOCC(=O)Cl 36078 [0,2,0,0,0,0|2,0,0]=4 434 B8R0.7 COCCOCC(=O)O 31986 [0,2,0,0,0,0|1,0,0]=3 435 B8R0.7 N=C(N)NCCCCN 15220 [0,2,0,0,0,0|2,0,0]=4 436 B8R0.7 NCCCCCC(=O)O 35821 [0,2,0,0,0,0|0,0,0]=2 437 B8R0.7 O=C(O)CCCCCBr 3777 [0,2,0,0,0,0|1,0,0]=3 438 B8R0.21 NCCCOP(=O)([O-])[O-] 10480 [0,2,0,0,0,0|1,0,1]=4 439 B8R0.21 O=S(=O)(O)CCCCO 32076 [0,2,0,0,0,0|2,0,0]=4 440 B8R0.28 CC(C)CCCC(=O)O 36049 [0,2,0,0,0,0|1,0,0]=3 441 B8R0.28 CN(C)CCCC(=O)O 35953 [0,2,0,0,0,0|0,0,0]=2 442 B8R0.28 O=C(O)CCCC(=O)O 18989 [0,2,0,0,0,0|1,0,0]=3 443 B8R0.28 O=C(O)CNCC(=O)O 35020 [0,2,0,0,0,0|1,0,1]=4 444 B8R0.28 O=C(O)COCC(O)=S 10792 [0,2,0,0,0,0|1,0,1]=4 445 B8R0.12 C=CCC(C)(C)C(=O)O 12797 [0,2,0,0,0,0|1,0,1]=4 446 B8R0.12 C=CC[C@@](C)(N)C(=O)O 30177 [0,2,0,0,0,0|1,0,1]=4 447 B8R0.12 C=CC[C@](C)(N)C(=O)O 30178 [0,2,0,0,0,0|1,0,1]=4 448 B8R0.12 CC(C)(CCN)C(=O)O 33781 [0,2,0,0,0,0|0,0,0]=2 449 B8R0.29 CC(C)(C)NCC(=O)O 32009 [0,2,0,0,0,0|2,0,0]=4 450 B8R0.29 CC(C)(C)NCC(=O)O 32035 [0,2,0,0,0,0|2,0,0]=4 451 B8R0.29 CS(=O)(=O)CCC(=O)O 23949 [0,2,0,0,0,0|2,0,0]=4 452 B8R0.29 NS(=O)(=O)CCC(=O)O 27469 [0,2,0,0,0,0|1,0,0]=3 453 B8R0.29 O=C(O)CCC(F)(F)F 26976 [0,2,0,0,0,0|1,0,0]=3 454 B6R1.2 BrC1=CCCC1 29715 [1,0,0,1,0,0|2,0,0]=4 455 B6R1.2 CC1=NCCC1 9412 [1,0,0,1,0,0|2,0,0]=4 456 B6R1.2 CC1CCCO1 10841 [1,0,0,1,0,0|1,0,1]=4 457 B6R1.2 NC1=NCCC1 32058 [1,0,0,1,0,0|2,0,0]=4 458 B6R1.2 O=C1C=CCC1 9803 [1,0,0,1,0,0|1,0,1]=4 459 B6R1.2 O=C1CCCC1 30304 [1,0,0,1,0,0|1,0,0]=3 460 B6R1.2 O=C1CCCN1 19110 [1,0,0,1,0,0|1,0,0]=3 461 B6R1.2 O=C1CCNC1 21931 [1,0,0,1,0,0|1,0,0]=3 462 B6R1.2 O=C1CCOC1 15127 [1,0,0,1,0,0|2,0,0]=4 463 B6R1.2 O=C1CCSC1 5575 [1,0,0,1,0,0|2,0,0]=4 464 B6R1.2 O=C1CNCN1 23395 [1,0,0,1,0,0|2,0,0]=4 465 B6R1.2 O=C1NCCO1 8624 [1,0,0,1,0,0|1,0,0]=3 466 B6R1.2 O=C1NCCS1 14582 [1,0,0,1,0,0|1,1,0]=4 467 B6R1.2 O=S1CCCC1 12544 [1,0,0,1,0,0|2,0,0]=4 468 B6R1.2 O=S1OCCO1 1901 [1,0,0,1,0,0|2,0,0]=4 469 B6R1.2 OC1=NNCC1 44776 [1,0,0,1,0,0|1,0,0]=3 470 B6R1.2 OC1CCCC1 20387 [1,0,0,1,0,0|1,0,1]=4 471 B6R1.2 OC1CCNC1 11118 [1,0,0,1,0,0|1,0,1]=4 472 B6R1.2 OC1CCNC1 17435 [1,0,0,1,0,0|1,0,1]=4 473 B6R1.2 O[C@@H]1CCNC1 7469 [1,0,0,1,0,0|1,0,1]=4 474 B6R1.2 O[C@H]1CCNC1 14064 [1,0,0,1,0,0|1,0,1]=4 475 B6R1.2 O[C@H]1CCNC1 15695 [1,0,0,1,0,0|1,0,1]=4 476 B6R1.2 O[C@H]1CCNC1 8981 [1,0,0,1,0,0|1,0,1]=4 477 B6R1.2 S=C1CCCN1 20272 [1,0,0,1,0,0|1,1,0]=4 478 B6R1.5 NC1CC(=O)C1 16442 [1,0,0,1,0,0|1,0,0]=3 479 B6R1.10 O=S1(=O)CCC1 25943 [1,0,0,1,0,0|1,0,1]=4 480 B6R1.11 CC(=O)C1CC1 16205 [1,0,0,1,0,0|1,0,0]=3 481 B6R1.11 N=C(N)C1CC1 9046 [1,0,0,1,0,0|2,0,0]=4 482 B6R1.11 NC(=O)C1CC1 21401 [1,0,0,1,0,0|1,0,0]=3 483 B6R1.11 NC(=S)C1CC1 29327 [1,0,0,1,0,0|1,1,0]=4 484 B6R1.11 O=C(Cl)C1CC1 10555 [1,0,0,1,0,0|1,0,0]=3 485 B6R1.11 O=C(O)C1CC1 10557 [1,0,0,1,0,0|0,0,0]=2 486 B6R1.11 O=C([O-])C1CO1 26336 [1,0,0,1,0,0|1,0,1]=4 487 B6R1.11 OB(O)C1CC1 4014 [1,0,0,1,0,0|1,0,1]=4 488 B6R1.1 C1=COCCC1 9508 [1,0,0,1,0,0|1,0,1]=4 489 B6R1.1 C1CCNCC1 21964 [1,0,0,1,0,0|1,0,1]=4 490 B6R1.1 C1CCNCC1 7701 [1,0,0,1,0,0|1,0,1]=4 491 B6R1.1 C1CCOCC1 9509 [1,0,0,1,0,0|1,0,1]=4 492 B6R1.6 NCC1CCC1 21304 [1,0,0,1,0,0|1,0,1]=4 493 B6R1.6 NCC1COC1 23208 [1,0,0,1,0,0|2,0,0]=4 494 B6R1.6 O=CC1CCC1 23840 [1,0,0,1,0,0|1,0,0]=3 495 B6R1.6 OCC1CCC1 23465 [1,0,0,1,0,0|1,0,1]=4 496 B8R1.1 O=C1C=C[C@@H](CO)O1 7063 [0,1,0,1,0,0|1,0,1]=4 497 B8R1.1 O=C1CCC(CO)N1 21689 [0,1,0,1,0,0|2,0,0]=4 498 B8R1.1 O=C1CCC(CO)O1 21691 [0,1,0,1,0,0|1,0,0]=3 499 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,1,0,1,0,0|2,0,0]=4 500 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,1,0,1,0,0|2,0,0]=4 501 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,1,0,1,0,0|1,0,0]=3 502 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,1,0,1,0,0|2,0,0]=4 503 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,1,0,1,0,0|2,0,0]=4 504 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,1,0,1,0,0|1,0,0]=3 505 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,1,0,1,0,0|1,0,0]=3 506 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,1,0,1,0,0|2,0,0]=4 507 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,1,0,1,0,0|2,0,0]=4 508 B8R1.1 O=C1OCC(CO)O1 36276 [0,1,0,1,0,0|1,0,0]=3 509 B8R1.4 CN1CCCC(O)C1 6759 [0,1,0,1,0,0|1,0,1]=4 510 B8R1.4 CN1CCNC(=O)C1 23318 [0,1,0,1,0,0|2,0,0]=4 511 B8R1.4 NC1=CC(=O)CCC1 14449 [0,1,0,1,0,0|1,0,0]=3 512 B8R1.4 NC1CCCC(O)C1 12673 [0,1,0,1,0,0|1,0,1]=4 513 B8R1.4 NC1CCNC(=O)C1 22226 [0,1,0,1,0,0|1,0,0]=3 514 B8R1.4 N[C@@H]1CCC[C@H](O)C1 19468 [0,1,0,1,0,0|1,0,1]=4 515 B8R1.4 N[C@H]1CCC[C@H](O)C1 19472 [0,1,0,1,0,0|1,0,1]=4 516 B8R1.4 O=C1CCCC(=O)C1 11104 [0,1,0,1,0,0|2,0,0]=4 517 B8R1.4 O=C1CCCC(=O)O1 36227 [0,1,0,1,0,0|1,0,0]=3 518 B8R1.4 O=C1COCC(=O)O1 24329 [0,1,0,1,0,0|1,0,1]=4 519 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [0,1,0,1,0,0|1,0,1]=4 520 B8R1.51 CC1(C)CCC(=O)N1 22248 [0,1,0,1,0,0|2,0,0]=4 521 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,1,0,1,0,0|1,0,0]=3 522 B8R1.51 CC1(C)OCC(=O)O1 21008 [0,1,0,1,0,0|2,0,0]=4 523 B8R1.2 OCC1CCCNC1 6775 [0,1,0,1,0,0|1,0,1]=4 524 B8R1.2 OC[C@@H]1CCCNC1 16103 [0,1,0,1,0,0|1,0,1]=4 525 B8R1.2 OC[C@H]1CCCNC1 16102 [0,1,0,1,0,0|1,0,1]=4 526 B8R1.3 N[C@H]1CC[C@@H](O)CC1 20492 [0,1,0,1,0,0|1,0,1]=4 527 B8R1.3 N[C@H]1CC[C@@H](O)CC1 24009 [0,1,0,1,0,0|1,0,1]=4 528 B8R1.3 N[C@H]1CC[C@@H](O)CC1 24394 [0,1,0,1,0,0|1,0,1]=4 529 B8R1.3 N[C@H]1CC[C@H](O)CC1 19763 [0,1,0,1,0,0|1,0,1]=4 530 B8R1.3 N[C@H]1CC[C@H](O)CC1 5726 [0,1,0,1,0,0|1,0,1]=4 531 B8R1.3 O=C1CCC(=O)NC1 20071 [0,1,0,1,0,0|1,0,1]=4 532 B8R1.3 O=C1CCC(O)CN1 20072 [0,1,0,1,0,0|2,0,0]=4 533 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,1,0,1,0,0|2,0,0]=4 534 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,1,0,1,0,0|2,0,0]=4 535 B8R1.5 CC1CCCCC1=O 15725 [0,1,0,1,0,0|2,0,0]=4 536 B8R1.5 CN1CCNCC1=O 23102 [0,1,0,1,0,0|2,0,0]=4 537 B8R1.5 NN1CCCCC1=O 18113 [0,1,0,1,0,0|2,0,0]=4 538 B8R1.5 N[C@H]1CCCNC1=O 17890 [0,1,0,1,0,0|1,0,1]=4 539 B8R1.5 O=C1CCCCC1=O 13287 [0,1,0,1,0,0|1,0,1]=4 540 B8R1.5 O=C1CCCCC1Br 17636 [0,1,0,1,0,0|2,0,0]=4 541 B8R1.22 O=C1CCCCCC1 15555 [0,1,0,1,0,0|2,0,0]=4 542 B8R1.22 O=C1CCCCCN1 32271 [0,1,0,1,0,0|2,0,0]=4 543 B8R1.22 O=C1CCCCCO1 15924 [0,1,0,1,0,0|1,0,0]=3 544 B8R1.22 O=C1CCCNCC1 17662 [0,1,0,1,0,0|1,0,0]=3 545 B8R1.38 COC(=O)C1CCC1 23839 [0,1,0,1,0,0|1,0,0]=3 546 B8R1.38 COC(=O)C1CCN1 23978 [0,1,0,1,0,0|0,0,0]=2 547 B8R1.38 COC(=O)C1CNC1 18800 [0,1,0,1,0,0|2,0,0]=4 548 B8R1.38 COC(=O)C1CNC1 23516 [0,1,0,1,0,0|2,0,0]=4 549 B8R1.50 O=C1CCC(=O)N1O 10972 [0,1,0,1,0,0|1,0,1]=4 550 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,1,0,1,0,0|2,0,0]=4 551 B8R1.7 CC(=O)C1CCCC1 16480 [0,1,0,1,0,0|2,0,0]=4 552 B8R1.7 NC(=O)[C@@H]1CCCN1 13020 [0,1,0,1,0,0|1,0,0]=3 553 B8R1.7 NC(=O)[C@@H]1CCCN1 5667 [0,1,0,1,0,0|1,0,0]=3 554 B8R1.7 NC(=O)[C@H]1CCCN1 10997 [0,1,0,1,0,0|1,0,0]=3 555 B8R1.7 O=C(Cl)C1CCCC1 13237 [0,1,0,1,0,0|2,0,0]=4 556 B8R1.7 O=C(Cl)C1CCOC1 30317 [0,1,0,1,0,0|2,0,0]=4 557 B8R1.7 O=C(O)C1CCCC1 14153 [0,1,0,1,0,0|1,0,0]=3 558 B8R1.7 O=C(O)C1CCCN1 20613 [0,1,0,1,0,0|0,0,0]=2 559 B8R1.7 O=C(O)C1CCCO1 7088 [0,1,0,1,0,0|1,0,0]=3 560 B8R1.7 O=C(O)C1CCNC1 10439 [0,1,0,1,0,0|0,0,0]=2 561 B8R1.7 O=C(O)C1CCNC1 16223 [0,1,0,1,0,0|0,0,0]=2 562 B8R1.7 O=C(O)C1CCOC1 22077 [0,1,0,1,0,0|1,0,0]=3 563 B8R1.7 O=C(O)[C@@H]1C=CCN1 13924 [0,1,0,1,0,0|0,0,1]=3 564 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [0,1,0,1,0,0|1,0,0]=3 565 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [0,1,0,1,0,0|0,0,0]=2 566 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [0,1,0,1,0,0|0,0,0]=2 567 B8R1.7 O=C(O)[C@@H]1COCN1 16415 [0,1,0,1,0,0|0,0,0]=2 568 B8R1.7 O=C(O)[C@@H]1CSCN1 8297 [0,1,0,1,0,0|0,0,0]=2 569 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [0,1,0,1,0,0|0,0,0]=2 570 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [0,1,0,1,0,0|1,0,0]=3 571 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [0,1,0,1,0,0|0,0,0]=2 572 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [0,1,0,1,0,0|0,0,0]=2 573 B8R1.72 O=S1(=O)CCCCN1 33754 [0,1,0,1,0,0|1,0,1]=4 574 B8R1.72 O=S1(=O)CCCCO1 35222 [0,1,0,1,0,0|2,0,0]=4 575 B8R1.23 C=C1CC(C(=O)O)C1 36024 [0,1,0,1,0,0|1,0,1]=4 576 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,1,0,1,0,0|1,0,0]=3 577 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,1,0,1,0,0|2,0,0]=4 578 B8R1.23 NC1CC(C(=O)O)C1 29386 [0,1,0,1,0,0|0,0,0]=2 579 B8R1.23 O=C1CC(C(=O)O)C1 14220 [0,1,0,1,0,0|1,0,1]=4 580 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [0,1,0,1,0,0|1,0,0]=3 581 B8R1.78 CC1(C(=O)O)COC1 14214 [0,1,0,1,0,0|2,0,0]=4 582 B8R1.78 NC1(C(=O)O)CCC1 13879 [0,1,0,1,0,0|1,0,0]=3 583 B8R1.78 NC1(C(=O)O)CCC1 19788 [0,1,0,1,0,0|1,0,0]=3 584 B8R1.78 O=C(O)C1(Br)CCC1 35338 [0,1,0,1,0,0|1,0,0]=3 585 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [0,1,0,1,0,0|2,0,0]=4