0 B5R0.1 C#CCC(C)O 26123 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 CC(=O)NCO 11062 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 CC(=O)\C=N\O 13359 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 CC(=O)\C=N\O 31878 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 CC(Br)CCBr 3866 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.1 CC(C)=CC=O 3075 [0,0,0,0,0,0|0,0,4]=4 6 B5R0.1 CC(C)=CCBr 35170 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.1 CC(C)CCI 3950 [0,0,0,0,0,0|1,0,0]=1 8 B5R0.1 CC(C)CNN 18739 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.1 CC(C)N=C=S 16501 [0,0,0,0,0,0|1,1,1]=3 10 B5R0.1 CC(N)CCO 29198 [0,0,0,0,0,0|1,0,0]=1 11 B5R0.1 CCCB(O)O 6019 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.1 CCCC(=N)N 16315 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 CCCC(=O)Cl 13241 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 CCCC(C)N 26317 [0,0,0,0,0,0|2,0,0]=2 15 B5R0.1 CCC[C@@H](C)O 6721 [0,0,0,0,0,0|2,0,0]=2 16 B5R0.1 CCC[C@H](C)O 6719 [0,0,0,0,0,0|2,0,0]=2 17 B5R0.1 CCNC(C)C 10283 [0,0,0,0,0,0|2,0,0]=2 18 B5R0.1 CCOC(C)=N 2020 [0,0,0,0,0,0|3,0,1]=4 19 B5R0.1 CCSC(C)=S 12459 [0,0,0,0,0,0|3,0,1]=4 20 B5R0.1 CN(C)CC=O 26115 [0,0,0,0,0,0|1,0,2]=3 21 B5R0.1 CN(C)CCS 35662 [0,0,0,0,0,0|1,1,0]=2 22 B5R0.1 COCC(C)O 1904 [0,0,0,0,0,0|3,0,0]=3 23 B5R0.1 COC[C@@H](C)O 6714 [0,0,0,0,0,0|3,0,0]=3 24 B5R0.1 COC[C@H](C)O 6715 [0,0,0,0,0,0|3,0,0]=3 25 B5R0.1 C[C@@H](O)CCO 6724 [0,0,0,0,0,0|1,0,0]=1 26 B5R0.1 C[C@H](O)CCO 6722 [0,0,0,0,0,0|1,0,0]=1 27 B5R0.1 NCCC(=O)O 10996 [0,0,0,0,0,0|3,0,1]=4 28 B5R0.1 NCCC(N)=O 18936 [0,0,0,0,0,0|3,0,1]=4 29 B5R0.1 O=C(Cl)CCBr 31904 [0,0,0,0,0,0|3,0,1]=4 30 B5R0.1 O=C(Cl)CCCl 13691 [0,0,0,0,0,0|3,0,1]=4 31 B5R0.1 O=C(O)CCCl 13689 [0,0,0,0,0,0|3,0,1]=4 32 B5R0.1 O=C(O)CCO 12598 [0,0,0,0,0,0|2,0,1]=3 33 B5R0.1 O=C(O)CCS 36422 [0,0,0,0,0,0|2,1,1]=4 34 B5R0.1 O=[N+]([O-])CCO 14208 [0,0,0,0,0,0|3,0,0]=3 35 B4R0.1 C#C[C@@H](C)O 20211 [1,0,0,0,0,0|1,0,2]=4 36 B4R0.1 C=C(C)CCl 20429 [1,0,0,0,0,0|1,0,2]=4 37 B4R0.1 CC(=O)CBr 24199 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.1 CC(C)=CBr 29713 [1,0,0,0,0,0|1,0,2]=4 39 B4R0.1 CC(C)CI 3951 [1,0,0,0,0,0|1,0,0]=2 40 B4R0.1 CC(C)NN 26972 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.1 CC(O)CBr 12555 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.1 CC=C(C)C 2026 [1,0,0,0,0,0|0,0,2]=3 43 B4R0.1 CCB(O)O 7960 [1,0,0,0,0,0|3,0,0]=4 44 B4R0.1 CCC(C)Br 3753 [1,0,0,0,0,0|1,0,0]=2 45 B4R0.1 CCC(C)I 3940 [1,0,0,0,0,0|1,0,0]=2 46 B4R0.1 CCC(C)O 6718 [1,0,0,0,0,0|1,0,0]=2 47 B4R0.1 CCC([NH-])=O 10938 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.1 CCN(C)C 10322 [1,0,0,0,0,0|1,0,0]=2 49 B4R0.1 CCS(=O)[O-] 24643 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.1 CC[C@@H](C)N 6741 [1,0,0,0,0,0|1,0,0]=2 51 B4R0.1 CC[C@@H](C)O 6717 [1,0,0,0,0,0|1,0,0]=2 52 B4R0.1 CC[C@H](C)N 6743 [1,0,0,0,0,0|1,0,0]=2 53 B4R0.1 CN(C)C=O 23341 [1,0,0,0,0,0|1,0,2]=4 54 B4R0.1 CNC(C)C 10279 [1,0,0,0,0,0|1,0,0]=2 55 B4R0.1 COC(C)=N 2122 [1,0,0,0,0,0|2,0,1]=4 56 B4R0.1 COC(Cl)Cl 2376 [1,0,0,0,0,0|3,0,0]=4 57 B4R0.1 C[C@@H](Cl)CO 8287 [1,0,0,0,0,0|1,0,0]=2 58 B4R0.1 C[C@@H](N)CN 29215 [1,0,0,0,0,0|2,0,0]=3 59 B4R0.1 C[C@@H](N)CO 9884 [1,0,0,0,0,0|1,0,0]=2 60 B4R0.1 C[C@@H](O)CBr 23955 [1,0,0,0,0,0|2,0,0]=3 61 B4R0.1 C[C@@H](O)CCl 14071 [1,0,0,0,0,0|2,0,0]=3 62 B4R0.1 C[C@@H](O)CI 23956 [1,0,0,0,0,0|2,0,0]=3 63 B4R0.1 C[C@@H](O)CN 5721 [1,0,0,0,0,0|2,0,0]=3 64 B4R0.1 C[C@@H](O)CO 5857 [1,0,0,0,0,0|1,0,0]=2 65 B4R0.1 C[C@H](Cl)CO 8285 [1,0,0,0,0,0|1,0,0]=2 66 B4R0.1 C[C@H](N)CN 15232 [1,0,0,0,0,0|2,0,0]=3 67 B4R0.1 C[C@H](N)CO 5710 [1,0,0,0,0,0|1,0,0]=2 68 B4R0.1 C[C@H](O)CBr 20478 [1,0,0,0,0,0|2,0,0]=3 69 B4R0.1 C[C@H](O)CCl 14072 [1,0,0,0,0,0|2,0,0]=3 70 B4R0.1 C[C@H](O)CN 5720 [1,0,0,0,0,0|2,0,0]=3 71 B4R0.1 C[C@H](O)CO 5853 [1,0,0,0,0,0|1,0,0]=2 72 B4R0.1 C\C(N)=N\O 31948 [1,0,0,0,0,0|2,0,1]=4 73 B4R0.1 C\C=C(/C)Br 29073 [1,0,0,0,0,0|1,0,2]=4 74 B4R0.1 OCC(F)F 26977 [1,0,0,0,0,0|2,0,0]=3 75 B4R0.1 PCC(Cl)Cl 6479 [1,0,0,0,0,0|3,0,0]=4 76 B4R0.1 [C-]#[N+]C(C)C 29396 [1,0,0,0,0,0|1,0,1]=3 77 B4R0.2 C#CCCO 13071 [1,0,0,0,0,0|0,0,2]=3 78 B4R0.2 C#CCOC 35042 [1,0,0,0,0,0|2,0,1]=4 79 B4R0.2 C#COCC 12592 [1,0,0,0,0,0|2,0,1]=4 80 B4R0.2 C=CCCN 10268 [1,0,0,0,0,0|1,0,2]=4 81 B4R0.2 C=CCCN 36002 [1,0,0,0,0,0|1,0,2]=4 82 B4R0.2 C=CCCO 18909 [1,0,0,0,0,0|0,0,2]=3 83 B4R0.2 C=COCC 18645 [1,0,0,0,0,0|2,0,1]=4 84 B4R0.2 CC#CCO 13061 [1,0,0,0,0,0|0,0,2]=3 85 B4R0.2 CCCCBr 3752 [1,0,0,0,0,0|1,0,0]=2 86 B4R0.2 CCCCI 3939 [1,0,0,0,0,0|1,0,0]=2 87 B4R0.2 CCN=C=O 18636 [1,0,0,0,0,0|1,0,2]=4 88 B4R0.2 CCNCC 14036 [1,0,0,0,0,0|2,0,0]=3 89 B4R0.2 CCNCC 17237 [1,0,0,0,0,0|2,0,0]=3 90 B4R0.2 CCOCCl 18683 [1,0,0,0,0,0|2,0,0]=3 91 B4R0.2 CC[B+]CC 26091 [1,0,0,0,0,0|2,0,0]=3 92 B4R0.2 CNCC#N 35842 [1,0,0,0,0,0|2,0,1]=4 93 B4R0.2 CNCCCl 35179 [1,0,0,0,0,0|2,0,0]=3 94 B4R0.2 CNCCN 4020 [1,0,0,0,0,0|2,0,0]=3 95 B4R0.2 COCC#N 28756 [1,0,0,0,0,0|2,0,1]=4 96 B4R0.2 COCCBr 2138 [1,0,0,0,0,0|2,0,0]=3 97 B4R0.2 COCCCl 1911 [1,0,0,0,0,0|2,0,0]=3 98 B4R0.2 COCCO 35138 [1,0,0,0,0,0|1,0,0]=2 99 B4R0.2 CSCCCl 35891 [1,0,0,0,0,0|2,0,0]=3 100 B4R0.2 CSCCN 19131 [1,0,0,0,0,0|2,0,0]=3 101 B4R0.2 CSCCO 10846 [1,0,0,0,0,0|1,0,0]=2 102 B4R0.2 C\C=C\CC 19602 [1,0,0,0,0,0|1,0,2]=4 103 B4R0.2 C\C=C\CO 21075 [1,0,0,0,0,0|0,0,2]=3 104 B4R0.2 ICCCI 3858 [1,0,0,0,0,0|2,0,0]=3 105 B4R0.2 N#CCCBr 25994 [1,0,0,0,0,0|2,0,1]=4 106 B4R0.2 N#CCCN 19134 [1,0,0,0,0,0|2,0,1]=4 107 B4R0.2 N#CCCO 22156 [1,0,0,0,0,0|1,0,1]=3 108 B4R0.2 NCCCBr 18801 [1,0,0,0,0,0|2,0,0]=3 109 B4R0.2 NCCCN 10839 [1,0,0,0,0,0|2,0,0]=3 110 B4R0.2 NNCCO 45109 [1,0,0,0,0,0|2,0,0]=3 111 B6R0.1 CCC(C)CCO 35939 [0,1,0,0,0,0|0,0,0]=1 112 B6R0.1 COC(=O)CCBr 19970 [0,1,0,0,0,0|2,0,1]=4 113 B6R0.1 COC(=O)CCN 10900 [0,1,0,0,0,0|2,0,1]=4 114 B6R0.1 COC(C)CCO 35942 [0,1,0,0,0,0|0,0,0]=1 115 B6R0.1 C[C@H](CO)CCO 30370 [0,1,0,0,0,0|0,0,0]=1 116 B6R0.1 N#CC[C@@H](O)CCl 6274 [0,1,0,0,0,0|2,0,1]=4 117 B6R0.1 N#CC[C@H](O)CCl 5929 [0,1,0,0,0,0|2,0,1]=4 118 B6R0.1 O=C(CBr)CCBr 35308 [0,1,0,0,0,0|2,0,1]=4 119 B6R0.1 OCC[C@@H](O)CO 29018 [0,1,0,0,0,0|1,0,0]=2 120 B6R0.2 CC(C)=CC(=O)O 21295 [0,1,0,0,0,0|0,0,3]=4 121 B6R0.2 CC(C)CB(O)O 7976 [0,1,0,0,0,0|1,0,0]=2 122 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,1,0,0,0,0|2,0,1]=4 123 B6R0.2 CC(C)[NH2+]C(C)C 30286 [0,1,0,0,0,0|2,0,0]=3 124 B6R0.2 CC(N)CN(C)C 21318 [0,1,0,0,0,0|2,0,0]=3 125 B6R0.2 CC(O)CC(=O)O 13860 [0,1,0,0,0,0|1,0,1]=3 126 B6R0.2 CN(C)CC(=O)O 21520 [0,1,0,0,0,0|1,0,1]=3 127 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,1,0,0,0,0|1,0,1]=3 128 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [0,1,0,0,0,0|1,0,0]=2 129 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,1,0,0,0,0|1,0,1]=3 130 B6R0.2 C[C@H](N)CN(C)C 31826 [0,1,0,0,0,0|2,0,0]=3 131 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [0,1,0,0,0,0|1,0,0]=2 132 B6R0.3 CC(C)C(=O)CBr 35792 [0,1,0,0,0,0|1,0,1]=3 133 B6R0.3 CC(C)[C@@H](N)CO 5789 [0,1,0,0,0,0|0,0,0]=1 134 B6R0.3 CC(C)[C@H](N)CO 5790 [0,1,0,0,0,0|0,0,0]=1 135 B6R0.3 CN(C)C(=O)CBr 35884 [0,1,0,0,0,0|2,0,1]=4 136 B6R0.3 CN(C)C(=O)CCl 35615 [0,1,0,0,0,0|2,0,1]=4 137 B6R0.3 CN(C)C(=O)CN 22320 [0,1,0,0,0,0|2,0,1]=4 138 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,1,0,0,0,0|2,0,1]=4 139 B6R0.3 NC(=O)[C@@H](N)CO 26034 [0,1,0,0,0,0|2,0,1]=4 140 B6R0.3 NC(CO)C(=O)O 11003 [0,1,0,0,0,0|2,0,1]=4 141 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,1,0,0,0,0|2,0,1]=4 142 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,1,0,0,0,0|2,0,1]=4 143 B6R0.4 C=C(C)CNCC 10272 [0,1,0,0,0,0|1,0,2]=4 144 B6R0.4 CC(=O)CCCCl 17207 [0,1,0,0,0,0|2,0,1]=4 145 B6R0.4 CC(=O)NCCN 19141 [0,1,0,0,0,0|2,0,1]=4 146 B6R0.4 CC(=O)OCCBr 19081 [0,1,0,0,0,0|2,0,1]=4 147 B6R0.4 CC(Br)CCCBr 12546 [0,1,0,0,0,0|2,0,0]=3 148 B6R0.4 CC(C)NCCN 8612 [0,1,0,0,0,0|1,0,0]=2 149 B6R0.4 CCCC[C@@H](C)N 6753 [0,1,0,0,0,0|2,0,0]=3 150 B6R0.4 CCCC[C@@H](C)O 6730 [0,1,0,0,0,0|2,0,0]=3 151 B6R0.4 CCCC[C@H](C)N 6750 [0,1,0,0,0,0|2,0,0]=3 152 B6R0.4 CCCC[C@H](C)O 6732 [0,1,0,0,0,0|2,0,0]=3 153 B6R0.4 CN(C)CCCCl 20698 [0,1,0,0,0,0|2,0,0]=3 154 B6R0.4 CNCCC(C)C 16229 [0,1,0,0,0,0|1,0,0]=2 155 B6R0.4 COCCC(O)Br 10478 [0,1,0,0,0,0|2,0,0]=3 156 B6R0.5 C=CC[Si](C)(C)C 13670 [0,1,0,0,0,0|1,1,1]=4 157 B6R0.5 CC(C)(C)CC=O 3076 [0,1,0,0,0,0|0,0,2]=3 158 B6R0.5 CC(C)(C)CCO 3096 [0,1,0,0,0,0|0,0,0]=1 159 B6R0.5 CS(=O)(=O)CCN 35369 [0,1,0,0,0,0|3,0,0]=4 160 B6R0.5 C[N+](C)(C)CCO 26426 [0,1,0,0,0,0|1,0,0]=2 161 B6R0.5 C[Si](C)(C)CCO 2617 [0,1,0,0,0,0|0,1,0]=2 162 B6R0.5 FC(F)(F)CCBr 14565 [0,1,0,0,0,0|3,0,0]=4 163 B6R0.5 FC(F)(F)CCI 22646 [0,1,0,0,0,0|3,0,0]=4 164 B6R0.5 NCCC(F)(F)F 36099 [0,1,0,0,0,0|3,0,0]=4 165 B6R0.5 OCCC(F)(F)F 29002 [0,1,0,0,0,0|2,0,0]=3 166 B6R1.2 BrC1CCOC1 26260 [0,0,0,1,0,0|1,0,0]=2 167 B6R1.2 CC1=NCCC1 9412 [0,0,0,1,0,0|2,0,1]=4 168 B6R1.2 CC1CCCN1 11112 [0,0,0,1,0,0|2,0,0]=3 169 B6R1.2 CC1CCCN1 9410 [0,0,0,1,0,0|2,0,0]=3 170 B6R1.2 CC1CCCO1 10841 [0,0,0,1,0,0|2,0,0]=3 171 B6R1.2 CC1CCCS1 12832 [0,0,0,1,0,0|2,0,0]=3 172 B6R1.2 CC1CCNC1 19859 [0,0,0,1,0,0|1,0,0]=2 173 B6R1.2 CN1CCCC1 11143 [0,0,0,1,0,0|2,0,0]=3 174 B6R1.2 C[C@@H]1CCCN1 11117 [0,0,0,1,0,0|2,0,0]=3 175 B6R1.2 C[C@@H]1CCCN1 15593 [0,0,0,1,0,0|2,0,0]=3 176 B6R1.2 C[C@H]1CCCN1 11115 [0,0,0,1,0,0|2,0,0]=3 177 B6R1.2 C[C@H]1CCCN1 15594 [0,0,0,1,0,0|2,0,0]=3 178 B6R1.2 F[C@H]1CCNC1 35776 [0,0,0,1,0,0|2,0,0]=3 179 B6R1.2 NC1CCNC1 20096 [0,0,0,1,0,0|2,0,0]=3 180 B6R1.2 NC1CCNC1 30371 [0,0,0,1,0,0|2,0,0]=3 181 B6R1.2 NC1CCNC1 9196 [0,0,0,1,0,0|2,0,0]=3 182 B6R1.2 NC1CCOC1 20203 [0,0,0,1,0,0|1,0,0]=2 183 B6R1.2 NC1CCOC1 24733 [0,0,0,1,0,0|1,0,0]=2 184 B6R1.2 NN1CCCC1 4032 [0,0,0,1,0,0|3,0,0]=4 185 B6R1.2 NN1CCCC1 9801 [0,0,0,1,0,0|3,0,0]=4 186 B6R1.2 N[C@@H]1CCNC1 5728 [0,0,0,1,0,0|2,0,0]=3 187 B6R1.2 N[C@@H]1CCNC1 5730 [0,0,0,1,0,0|2,0,0]=3 188 B6R1.2 N[C@@H]1CCOC1 12612 [0,0,0,1,0,0|1,0,0]=2 189 B6R1.2 N[C@@H]1CCOC1 15496 [0,0,0,1,0,0|1,0,0]=2 190 B6R1.2 N[C@H]1CCNC1 11156 [0,0,0,1,0,0|2,0,0]=3 191 B6R1.2 N[C@H]1CCNC1 5729 [0,0,0,1,0,0|2,0,0]=3 192 B6R1.2 N[C@H]1CCOC1 15126 [0,0,0,1,0,0|1,0,0]=2 193 B6R1.2 O=C1CCCC1 30304 [0,0,0,1,0,0|2,0,1]=4 194 B6R1.2 O=C1CCNC1 21931 [0,0,0,1,0,0|2,0,1]=4 195 B6R1.2 O=C1CCOC1 15127 [0,0,0,1,0,0|1,0,1]=3 196 B6R1.2 O=C1CCSC1 5575 [0,0,0,1,0,0|1,1,1]=4 197 B6R1.2 O=S1CCCC1 12544 [0,0,0,1,0,0|3,0,0]=4 198 B6R1.2 OC1CC=CC1 29044 [0,0,0,1,0,0|2,0,1]=4 199 B6R1.2 OC1CCCC1 20387 [0,0,0,1,0,0|2,0,0]=3 200 B6R1.2 OC1CCNC1 11118 [0,0,0,1,0,0|2,0,0]=3 201 B6R1.2 OC1CCNC1 17435 [0,0,0,1,0,0|2,0,0]=3 202 B6R1.2 O[C@@H]1CCNC1 7469 [0,0,0,1,0,0|2,0,0]=3 203 B6R1.2 O[C@@H]1CCOC1 11341 [0,0,0,1,0,0|1,0,0]=2 204 B6R1.2 O[C@@H]1CCOC1 7071 [0,0,0,1,0,0|1,0,0]=2 205 B6R1.2 O[C@H]1CCNC1 14064 [0,0,0,1,0,0|2,0,0]=3 206 B6R1.2 O[C@H]1CCNC1 15695 [0,0,0,1,0,0|2,0,0]=3 207 B6R1.2 O[C@H]1CCNC1 8981 [0,0,0,1,0,0|2,0,0]=3 208 B6R1.2 O[C@H]1CCOC1 16209 [0,0,0,1,0,0|1,0,0]=2 209 B6R1.3 COC[C@@H]1CO1 5856 [0,0,0,1,0,0|3,0,0]=4 210 B6R1.3 COC[C@H]1CO1 5851 [0,0,0,1,0,0|3,0,0]=4 211 B6R1.3 CONC1CC1 25856 [0,0,0,1,0,0|3,0,0]=4 212 B6R1.3 N#CCC1CC1 28859 [0,0,0,1,0,0|1,0,1]=3 213 B6R1.3 NCCN1CC1 14229 [0,0,0,1,0,0|2,0,0]=3 214 B6R1.3 OCCC1CC1 28819 [0,0,0,1,0,0|0,0,0]=1 215 B6R1.3 S=C=NC1CC1 22785 [0,0,0,1,0,0|1,1,1]=4 216 B6R1.5 NC1CC(=O)C1 16442 [0,0,0,1,0,0|1,0,2]=4 217 B6R1.10 CC1(C)CNC1 30379 [0,0,0,1,0,0|2,0,0]=3 218 B6R1.10 CC1(N)COC1 14416 [0,0,0,1,0,0|3,0,0]=4 219 B6R1.10 CC1(N)COC1 23160 [0,0,0,1,0,0|3,0,0]=4 220 B6R1.11 CC(=O)C1CC1 16205 [0,0,0,1,0,0|2,0,1]=4 221 B6R1.11 O=C([O-])C1CO1 26336 [0,0,0,1,0,0|2,0,1]=4 222 B3R0.1 CCCI 3977 [2,0,0,0,0,0|1,0,0]=3 223 B3R0.1 CCC[S-] 35319 [2,0,0,0,0,0|0,1,0]=3 224 B3R0.1 CCNC 10275 [2,0,0,0,0,0|1,0,0]=3 225 B3R0.1 CCNN 16833 [2,0,0,0,0,0|2,0,0]=4 226 B3R0.1 CCON 35706 [2,0,0,0,0,0|2,0,0]=4 227 B3R0.1 CC[Mg]Br 23799 [2,0,0,0,0,0|2,0,0]=4 228 B3R0.1 CNOC 25934 [2,0,0,0,0,0|2,0,0]=4 229 B3R0.1 COCBr 23167 [2,0,0,0,0,0|2,0,0]=4 230 B3R0.1 CSSC 9665 [2,0,0,0,0,0|2,0,0]=4 231 B3R0.1 NCCBr 32344 [2,0,0,0,0,0|2,0,0]=4 232 B3R0.1 NCCF 19132 [2,0,0,0,0,0|2,0,0]=4 233 B3R0.1 NCCO 24767 [2,0,0,0,0,0|1,0,0]=3 234 B3R0.1 SCCS 12844 [2,0,0,0,0,0|1,1,0]=4 235 B3R0.2 CB(O)O 6018 [2,0,0,0,0,0|2,0,0]=4 236 B3R0.2 CC(=O)O 22173 [2,0,0,0,0,0|1,0,1]=4 237 B3R0.2 CC(C)Br 18655 [2,0,0,0,0,0|1,0,0]=3 238 B3R0.2 CC(C)I 21400 [2,0,0,0,0,0|1,0,0]=3 239 B3R0.2 CC(F)F 21302 [2,0,0,0,0,0|2,0,0]=4 240 B3R0.2 CC(O)=S 28961 [2,0,0,0,0,0|1,0,1]=4 241 B3R0.2 CN(C)C 18299 [2,0,0,0,0,0|1,0,0]=3 242 B3R0.2 CP(C)C 20413 [2,0,0,0,0,0|1,0,0]=3 243 B3R0.2 CS(C)=O 44865 [2,0,0,0,0,0|1,0,1]=4 244 B3R0.2 C[PH](C)=O 29395 [2,0,0,0,0,0|1,0,1]=4 245 B3R0.2 C[S+](C)C 44700 [2,0,0,0,0,0|1,0,0]=3 246 B5R0.3 C#CC(O)CC 26391 [1,1,0,0,0,0|1,0,1]=4 247 B5R0.3 C=C[C@H](O)CO 19971 [1,1,0,0,0,0|1,0,1]=4 248 B5R0.3 CCC(N)CO 14779 [1,1,0,0,0,0|1,0,0]=3 249 B5R0.3 CCP(Cl)CC 6480 [1,1,0,0,0,0|2,0,0]=4 250 B5R0.3 CC[C@@H](O)CO 14093 [1,1,0,0,0,0|1,0,0]=3 251 B5R0.3 CC[C@H](C)C#N 32183 [1,1,0,0,0,0|0,0,1]=3 252 B5R0.3 CC[C@H](C)CN 16256 [1,1,0,0,0,0|0,0,0]=2 253 B5R0.3 CC[C@H](O)CO 14096 [1,1,0,0,0,0|1,0,0]=3 254 B5R0.3 CO[C@@H](C)CN 17733 [1,1,0,0,0,0|1,0,0]=3 255 B5R0.3 CO[C@@H](C)CN 17747 [1,1,0,0,0,0|1,0,0]=3 256 B5R0.3 CO[C@@H](C)CO 26646 [1,1,0,0,0,0|0,0,0]=2 257 B5R0.3 CO[C@H](C)CN 17734 [1,1,0,0,0,0|1,0,0]=3 258 B5R0.3 CO[C@H](C)CN 17748 [1,1,0,0,0,0|1,0,0]=3 259 B5R0.3 NC(CO)CO 11931 [1,1,0,0,0,0|1,0,0]=3 260 B5R0.3 NC[C@@H](O)CO 5711 [1,1,0,0,0,0|1,0,0]=3 261 B5R0.3 NC[C@H](O)CCl 34211 [1,1,0,0,0,0|2,0,0]=4 262 B5R0.3 NC[C@H](O)CO 5712 [1,1,0,0,0,0|1,0,0]=3 263 B5R0.3 O=C(CO)CO 4053 [1,1,0,0,0,0|1,0,1]=4 264 B5R0.3 O=CC(O)CO 13962 [1,1,0,0,0,0|1,0,1]=4 265 B5R0.3 O=C[C@@H](O)CO 6339 [1,1,0,0,0,0|1,0,1]=4 266 B5R0.3 O=C[C@@H](O)CO 6340 [1,1,0,0,0,0|1,0,1]=4 267 B5R0.3 O=C[C@H](O)CO 6338 [1,1,0,0,0,0|1,0,1]=4 268 B5R0.3 OC(CCl)CCl 5871 [1,1,0,0,0,0|2,0,0]=4 269 B5R0.3 OCC(O)CCl 21311 [1,1,0,0,0,0|1,0,0]=3 270 B5R0.3 OCC(O)CO 16092 [1,1,0,0,0,0|1,0,0]=3 271 B5R0.3 OC[C@@H](O)CCl 5741 [1,1,0,0,0,0|1,0,0]=3 272 B5R0.3 OC[C@H](O)CCl 5740 [1,1,0,0,0,0|1,0,0]=3 273 B5R0.4 C#CC(C)(C)C 12530 [1,1,0,0,0,0|0,0,2]=4 274 B5R0.4 C=CC(C)(C)O 36012 [1,1,0,0,0,0|0,0,2]=4 275 B5R0.4 CC(C)(C)C#N 29032 [1,1,0,0,0,0|1,0,1]=4 276 B5R0.4 CC(C)(C)C=O 1910 [1,1,0,0,0,0|0,0,2]=4 277 B5R0.4 CC(C)(C)CN 28998 [1,1,0,0,0,0|1,0,0]=3 278 B5R0.4 CC(C)(C)N=O 45117 [1,1,0,0,0,0|1,0,1]=4 279 B5R0.4 CC(C)(C)NN 35993 [1,1,0,0,0,0|2,0,0]=4 280 B5R0.4 CC(C)(C)ON 19621 [1,1,0,0,0,0|2,0,0]=4 281 B5R0.4 CC(C)(F)C#N 22301 [1,1,0,0,0,0|1,0,1]=4 282 B5R0.4 CC(C)(N)C#N 25459 [1,1,0,0,0,0|1,0,1]=4 283 B5R0.4 CC(C)(N)CN 28209 [1,1,0,0,0,0|1,0,0]=3 284 B5R0.4 CC(C)(N)CO 2208 [1,1,0,0,0,0|0,0,0]=2 285 B5R0.4 CC(C)(O)CCl 3675 [1,1,0,0,0,0|1,0,0]=3 286 B5R0.4 CC(C)(O)CN 32121 [1,1,0,0,0,0|1,0,0]=3 287 B5R0.4 CC(C)(S)CN 28945 [1,1,0,0,0,0|1,0,0]=3 288 B5R0.4 CC(F)(F)CN 35941 [1,1,0,0,0,0|2,0,0]=4 289 B5R0.4 CC(F)(F)CO 35038 [1,1,0,0,0,0|1,0,0]=3 290 B5R0.4 CCC(C)(C)O 21405 [1,1,0,0,0,0|0,0,0]=2 291 B5R0.4 C[Si](C)(C)CBr 13669 [1,1,0,0,0,0|1,1,0]=4 292 B5R0.4 C[Si](C)(C)CCl 13668 [1,1,0,0,0,0|1,1,0]=4 293 B5R0.4 C[Si](C)(Cl)CCl 13667 [1,1,0,0,0,0|1,1,0]=4 294 B5R0.4 OCC(F)(F)Br 35112 [1,1,0,0,0,0|2,0,0]=4 295 B5R0.4 OCC(F)(F)F 12849 [1,1,0,0,0,0|2,0,0]=4 296 B5R0.4 [Li]C[Si](C)(C)C 18144 [1,1,0,0,0,0|1,1,0]=4 297 B5R0.5 CC(=O)C(C)Br 12679 [1,1,0,0,0,0|1,0,1]=4 298 B5R0.5 CC(Br)C(C)Br 12534 [1,1,0,0,0,0|1,0,0]=3 299 B5R0.5 CC(C)B(O)O 7987 [1,1,0,0,0,0|1,0,0]=3 300 B5R0.5 CC(C)C(=O)Cl 18648 [1,1,0,0,0,0|0,0,2]=4 301 B5R0.5 CC(C)C(C)O 32297 [1,1,0,0,0,0|0,0,0]=2 302 B5R0.5 CC(C)C(N)=O 21345 [1,1,0,0,0,0|0,0,2]=4 303 B5R0.5 CC(Cl)C(=O)O 5746 [1,1,0,0,0,0|1,0,1]=4 304 B5R0.5 CC(F)C(=O)O 13698 [1,1,0,0,0,0|1,0,1]=4 305 B5R0.5 CC(N)B(O)O 33616 [1,1,0,0,0,0|2,0,0]=4 306 B5R0.5 CC(N)C(=O)O 11009 [1,1,0,0,0,0|1,0,1]=4 307 B5R0.5 CC(O)C(=O)O 30331 [1,1,0,0,0,0|1,0,1]=4 308 B5R0.5 C[C@@H](Br)C(=O)O 26125 [1,1,0,0,0,0|1,0,1]=4 309 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [1,1,0,0,0,0|1,0,1]=4 310 B5R0.5 C[C@@H](N)B(O)O 33655 [1,1,0,0,0,0|2,0,0]=4 311 B5R0.5 C[C@@H](N)C(=O)O 11002 [1,1,0,0,0,0|1,0,1]=4 312 B5R0.5 C[C@@H](O)C(=O)O 16738 [1,1,0,0,0,0|1,0,1]=4 313 B5R0.5 C[C@H](Br)C(=O)O 8278 [1,1,0,0,0,0|1,0,1]=4 314 B5R0.5 C[C@H](N)B(O)O 33647 [1,1,0,0,0,0|2,0,0]=4 315 B5R0.5 C[C@H](N)C(=O)O 12862 [1,1,0,0,0,0|1,0,1]=4 316 B5R0.5 C[C@H](O)C(=O)O 26021 [1,1,0,0,0,0|1,0,1]=4 317 B5R0.2 BrCCCCBr 3870 [1,1,0,0,0,0|1,0,0]=3 318 B5R0.2 C#CCCCC 13057 [1,1,0,0,0,0|1,0,0]=3 319 B5R0.2 C#CCCCCl 34956 [1,1,0,0,0,0|1,0,1]=4 320 B5R0.2 C#CCCCO 2025 [1,1,0,0,0,0|0,0,1]=3 321 B5R0.2 CCC#CCBr 35958 [1,1,0,0,0,0|1,0,1]=4 322 B5R0.2 CCCC#CO 13063 [1,1,0,0,0,0|0,0,1]=3 323 B5R0.2 CCCCCI 3960 [1,1,0,0,0,0|1,0,0]=3 324 B5R0.2 CCCNCC 10270 [1,1,0,0,0,0|1,0,0]=3 325 B5R0.2 CCOCCBr 12476 [1,1,0,0,0,0|1,0,0]=3 326 B5R0.2 CCOCCCl 1932 [1,1,0,0,0,0|1,0,0]=3 327 B5R0.2 CNCCCN 26279 [1,1,0,0,0,0|1,0,0]=3 328 B5R0.2 CNCCCO 30456 [1,1,0,0,0,0|0,0,0]=2 329 B5R0.2 CNCCNC 31976 [1,1,0,0,0,0|2,0,0]=4 330 B5R0.2 COCCC#N 24839 [1,1,0,0,0,0|1,0,1]=4 331 B5R0.2 COCCC=O 24309 [1,1,0,0,0,0|0,0,2]=4 332 B5R0.2 COCCCBr 11240 [1,1,0,0,0,0|1,0,0]=3 333 B5R0.2 COCCCCl 18632 [1,1,0,0,0,0|1,0,0]=3 334 B5R0.2 COCCCN 16804 [1,1,0,0,0,0|1,0,0]=3 335 B5R0.2 COCCCO 1936 [1,1,0,0,0,0|0,0,0]=2 336 B5R0.2 COCCOC 18652 [1,1,0,0,0,0|1,0,0]=3 337 B5R0.2 ClCCCCBr 36136 [1,1,0,0,0,0|1,0,0]=3 338 B5R0.2 ICCCCI 3842 [1,1,0,0,0,0|1,0,0]=3 339 B5R0.2 N#CCCCBr 28726 [1,1,0,0,0,0|1,0,1]=4 340 B5R0.2 N#CCCCCl 26537 [1,1,0,0,0,0|1,0,1]=4 341 B5R0.2 NCCCCN 25424 [1,1,0,0,0,0|1,0,0]=3 342 B5R0.2 OCCCCCl 17292 [1,1,0,0,0,0|0,0,0]=2 343 B5R0.2 OCCCCCl 23235 [1,1,0,0,0,0|0,0,0]=2 344 B5R0.2 OC\C=C\CCl 29079 [1,1,0,0,0,0|0,0,2]=4 345 B5R0.2 OC\C=C\CO 13982 [1,1,0,0,0,0|0,0,2]=4 346 B5R0.2 O\C=C\CCO 35113 [1,1,0,0,0,0|0,0,2]=4 347 B7R0.2 C=CC(C)CC(=O)O 21406 [0,2,0,0,0,0|0,0,2]=4 348 B7R0.2 CC(C)C[C@@H](N)CO 12435 [0,2,0,0,0,0|0,0,0]=2 349 B7R0.2 CC(C)C[C@H](N)CO 25957 [0,2,0,0,0,0|0,0,0]=2 350 B7R0.2 CC(C)NC(=O)CBr 17628 [0,2,0,0,0,0|1,0,1]=4 351 B7R0.2 CCC(C)CC(=O)O 11272 [0,2,0,0,0,0|0,0,1]=3 352 B7R0.2 CCC(N)CC(=O)O 13448 [0,2,0,0,0,0|1,0,1]=4 353 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,2,0,0,0,0|0,0,1]=3 354 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,2,0,0,0,0|0,0,1]=3 355 B7R0.2 CN(C)CC(O)CO 32210 [0,2,0,0,0,0|1,0,0]=3 356 B7R0.2 CN(C)C[C@@H](O)CO 25206 [0,2,0,0,0,0|1,0,0]=3 357 B7R0.2 CN(C)C[C@H](O)CO 25208 [0,2,0,0,0,0|1,0,0]=3 358 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,2,0,0,0,0|1,0,1]=4 359 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,2,0,0,0,0|1,0,1]=4 360 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,2,0,0,0,0|1,0,1]=4 361 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,2,0,0,0,0|1,0,1]=4 362 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,2,0,0,0,0|1,0,1]=4 363 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,2,0,0,0,0|1,0,1]=4 364 B7R0.3 CC(CO)CCCO 25460 [0,2,0,0,0,0|0,0,0]=2 365 B7R0.3 CCCCC(Br)CBr 3891 [0,2,0,0,0,0|2,0,0]=4 366 B7R0.3 CSCC[C@@H](N)CO 12299 [0,2,0,0,0,0|1,1,0]=4 367 B7R0.3 CSCC[C@H](N)CO 25150 [0,2,0,0,0,0|1,1,0]=4 368 B7R0.5 CCCC(C)C(=O)Cl 21794 [0,2,0,0,0,0|1,0,1]=4 369 B7R0.5 CCCC(C)C(=O)O 2465 [0,2,0,0,0,0|1,0,1]=4 370 B7R0.5 CCC[C@H](C)C(=O)O 5642 [0,2,0,0,0,0|1,0,1]=4 371 B7R0.5 NC(CCO)C(=O)O 13833 [0,2,0,0,0,0|1,0,1]=4 372 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,2,0,0,0,0|1,0,1]=4 373 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,2,0,0,0,0|1,0,1]=4 374 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,2,0,0,0,0|1,0,1]=4 375 B7R0.7 CCCC(N)CCC 12594 [0,2,0,0,0,0|2,0,0]=4 376 B7R0.10 COC(=O)C(N)CO 10908 [0,2,0,0,0,0|1,0,1]=4 377 B7R0.10 COC(=O)[C@@H](N)CO 10895 [0,2,0,0,0,0|1,0,1]=4 378 B7R0.10 COC(=O)[C@H](N)CO 10896 [0,2,0,0,0,0|1,0,1]=4 379 B7R0.10 OC[C@@H](O)[C@H](O)CO 6771 [0,2,0,0,0,0|1,0,0]=3 380 B7R0.11 C=CCC(C)(C)C=O 22726 [0,2,0,0,0,0|1,0,1]=4 381 B7R0.11 CCO[C@@](C)(O)CO 25593 [0,2,0,0,0,0|2,0,0]=4 382 B7R0.11 CCO[C@](C)(O)CO 25595 [0,2,0,0,0,0|2,0,0]=4 383 B7R0.12 CCN(CC)CCCl 23589 [0,2,0,0,0,0|2,0,0]=4 384 B7R0.12 CCN(CC)CCN 27422 [0,2,0,0,0,0|2,0,0]=4 385 B7R0.12 CNCC(OC)OC 23368 [0,2,0,0,0,0|2,0,0]=4 386 B7R0.12 COCC(OC)OC 12773 [0,2,0,0,0,0|2,0,0]=4 387 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,2,0,0,0,0|0,0,2]=4 388 B7R0.9 CC(C)(C)CB(O)O 29491 [0,2,0,0,0,0|1,0,0]=3 389 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [0,2,0,0,0,0|0,0,2]=4 390 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,2,0,0,0,0|0,0,1]=3 391 B7R0.9 CC(C)CS(=O)(=O)Cl 31413 [0,2,0,0,0,0|1,0,1]=4 392 B7R0.9 CC(O)CC(C)(C)O 35284 [0,2,0,0,0,0|0,0,0]=2 393 B7R0.9 CC(O)C[N+](C)(C)C 44871 [0,2,0,0,0,0|1,0,0]=3 394 B7R0.16 CC(C)C(N)B(O)O 33617 [0,2,0,0,0,0|1,0,0]=3 395 B7R0.16 CC(C)P(Cl)C(C)C 6476 [0,2,0,0,0,0|2,0,0]=4 396 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,2,0,0,0,0|0,0,1]=3 397 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,2,0,0,0,0|0,0,1]=3 398 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,2,0,0,0,0|0,0,1]=3 399 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,2,0,0,0,0|0,0,1]=3 400 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,2,0,0,0,0|0,0,2]=4 401 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,2,0,0,0,0|0,0,1]=3 402 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,2,0,0,0,0|1,0,1]=4 403 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,2,0,0,0,0|1,0,1]=4 404 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,2,0,0,0,0|1,0,1]=4 405 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,2,0,0,0,0|1,0,1]=4 406 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,2,0,0,0,0|1,0,1]=4 407 B7R0.13 OCC(F)(F)C(F)F 26093 [0,2,0,0,0,0|2,0,0]=4 408 B7R0.4 CC(C)CCCCBr 35107 [0,2,0,0,0,0|1,0,0]=3 409 B7R0.4 CCCCCC(C)O 3094 [0,2,0,0,0,0|2,0,0]=4 410 B7R0.4 CCCCC[C@@H](C)O 6739 [0,2,0,0,0,0|2,0,0]=4 411 B7R0.4 CCCCC[C@H](C)O 6736 [0,2,0,0,0,0|2,0,0]=4 412 B7R0.6 CC(=O)CCC(=O)O 11206 [0,2,0,0,0,0|1,0,1]=4 413 B7R0.6 CC(C)CCB(O)O 29488 [0,2,0,0,0,0|0,0,0]=2 414 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,2,0,0,0,0|0,0,1]=3 415 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [0,2,0,0,0,0|1,0,1]=4 416 B7R0.6 CP(C)CCP(C)C 6482 [0,2,0,0,0,0|2,0,0]=4 417 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [0,2,0,0,0,0|1,0,0]=3 418 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,2,0,0,0,0|1,0,0]=3 419 B7R0.8 OCCCC(F)(F)F 15240 [0,2,0,0,0,0|2,0,0]=4 420 B5R1.2 BrC1COC1 35713 [1,0,0,1,0,0|1,0,0]=3 421 B5R1.2 FC1CNC1 10162 [1,0,0,1,0,0|2,0,0]=4 422 B5R1.2 FC1CNC1 24864 [1,0,0,1,0,0|2,0,0]=4 423 B5R1.2 IC1COC1 29373 [1,0,0,1,0,0|1,0,0]=3 424 B5R1.2 NC1CCC1 11047 [1,0,0,1,0,0|1,0,0]=3 425 B5R1.2 NC1CCC1 35736 [1,0,0,1,0,0|1,0,0]=3 426 B5R1.2 NC1COC1 20414 [1,0,0,1,0,0|1,0,0]=3 427 B5R1.2 O=C1CCC1 9021 [1,0,0,1,0,0|1,0,1]=4 428 B5R1.2 O=C1COC1 15880 [1,0,0,1,0,0|1,0,1]=4 429 B5R1.2 OC1CCC1 27295 [1,0,0,1,0,0|1,0,0]=3 430 B5R1.2 OC1CNC1 10157 [1,0,0,1,0,0|2,0,0]=4 431 B5R1.2 OC1CNC1 12930 [1,0,0,1,0,0|2,0,0]=4 432 B5R1.2 OC1COC1 17367 [1,0,0,1,0,0|1,0,0]=3 433 B5R1.3 BrCC1CC1 13771 [1,0,0,1,0,0|1,0,0]=3 434 B5R1.3 BrCC1CO1 21362 [1,0,0,1,0,0|2,0,0]=4 435 B5R1.3 CC[C@@H]1CO1 14098 [1,0,0,1,0,0|1,0,0]=3 436 B5R1.3 CC[C@H]1CO1 14100 [1,0,0,1,0,0|1,0,0]=3 437 B5R1.3 ClCC1CC1 10983 [1,0,0,1,0,0|1,0,0]=3 438 B5R1.3 ClCC1CO1 5779 [1,0,0,1,0,0|2,0,0]=4 439 B5R1.3 ClCC1CO1 5780 [1,0,0,1,0,0|2,0,0]=4 440 B5R1.3 NNC1CC1 45053 [1,0,0,1,0,0|2,0,0]=4 441 B5R1.3 O=CC1CC1 12460 [1,0,0,1,0,0|0,0,2]=4 442 B5R1.3 OCC1CC1 9773 [1,0,0,1,0,0|0,0,0]=2 443 B5R1.3 OCC1CO1 21960 [1,0,0,1,0,0|1,0,0]=3 444 B5R1.3 OC[C@@H]1CO1 5832 [1,0,0,1,0,0|1,0,0]=3 445 B5R1.3 OC[C@H]1CO1 5836 [1,0,0,1,0,0|1,0,0]=3 446 B5R1.4 CC1OC1C 35217 [1,0,0,1,0,0|1,0,0]=3 447 B5R1.5 CC1(C)CO1 12772 [1,0,0,1,0,0|0,0,0]=2 448 B5R1.1 C1=CCOC1 3987 [1,0,0,1,0,0|0,0,2]=4 449 B5R1.1 C1=COCC1 12854 [1,0,0,1,0,0|0,0,2]=4 450 B5R1.1 C1=NCCO1 24989 [1,0,0,1,0,0|1,0,1]=4 451 B5R1.1 C1=NCCO1 8622 [1,0,0,1,0,0|1,0,1]=4 452 B5R1.1 C1CCNC1 19143 [1,0,0,1,0,0|1,0,0]=3 453 B5R1.1 C1CCOC1 12766 [1,0,0,1,0,0|0,0,0]=2 454 B5R1.1 C1CSCN1 35964 [1,0,0,1,0,0|1,1,0]=4 455 B5R1.1 C1CSCN1 36265 [1,0,0,1,0,0|1,1,0]=4 456 B7R1.1 BrCC1CCCC1 3104 [0,1,0,1,0,0|1,0,0]=3 457 B7R1.1 BrCC1CCCO1 6941 [0,1,0,1,0,0|2,0,0]=4 458 B7R1.1 BrCC1CCOC1 24395 [0,1,0,1,0,0|0,0,0]=2 459 B7R1.1 CCN1CCCC1 36488 [0,1,0,1,0,0|2,0,0]=4 460 B7R1.1 CNC1CCNC1 11207 [0,1,0,1,0,0|1,0,0]=3 461 B7R1.1 CNC1CCOC1 15123 [0,1,0,1,0,0|0,0,0]=2 462 B7R1.1 CNC1CCOC1 24384 [0,1,0,1,0,0|0,0,0]=2 463 B7R1.1 CN[C@@H]1CCNC1 11209 [0,1,0,1,0,0|1,0,0]=3 464 B7R1.1 CN[C@@H]1CCOC1 24382 [0,1,0,1,0,0|0,0,0]=2 465 B7R1.1 CN[C@@H]1CCOC1 24386 [0,1,0,1,0,0|0,0,0]=2 466 B7R1.1 CN[C@H]1CCNC1 11208 [0,1,0,1,0,0|1,0,0]=3 467 B7R1.1 CN[C@H]1CCOC1 24380 [0,1,0,1,0,0|0,0,0]=2 468 B7R1.1 CN[C@H]1CCOC1 24385 [0,1,0,1,0,0|0,0,0]=2 469 B7R1.1 COC1CCNC1 19858 [0,1,0,1,0,0|1,0,0]=3 470 B7R1.1 CO[C@@H]1CCNC1 14802 [0,1,0,1,0,0|1,0,0]=3 471 B7R1.1 CO[C@H]1CCNC1 14801 [0,1,0,1,0,0|1,0,0]=3 472 B7R1.1 ClCC1CCCO1 7061 [0,1,0,1,0,0|2,0,0]=4 473 B7R1.1 N#CC1CCCC1 28731 [0,1,0,1,0,0|1,0,1]=4 474 B7R1.1 N#CC1CCNC1 23030 [0,1,0,1,0,0|1,0,1]=4 475 B7R1.1 N#CC1CCOC1 35991 [0,1,0,1,0,0|0,0,1]=3 476 B7R1.1 NCC1CCCO1 6998 [0,1,0,1,0,0|2,0,0]=4 477 B7R1.1 NCC1CCNC1 11185 [0,1,0,1,0,0|1,0,0]=3 478 B7R1.1 NC[C@@H]1CCCO1 14101 [0,1,0,1,0,0|2,0,0]=4 479 B7R1.1 NC[C@@H]1CCCO1 17261 [0,1,0,1,0,0|2,0,0]=4 480 B7R1.1 NC[C@@H]1CCNC1 11186 [0,1,0,1,0,0|1,0,0]=3 481 B7R1.1 NC[C@@H]1CCOC1 20493 [0,1,0,1,0,0|0,0,0]=2 482 B7R1.1 NC[C@H]1CCCN1 16320 [0,1,0,1,0,0|2,0,0]=4 483 B7R1.1 NC[C@H]1CCCO1 7001 [0,1,0,1,0,0|2,0,0]=4 484 B7R1.1 NC[C@H]1CCNC1 11187 [0,1,0,1,0,0|1,0,0]=3 485 B7R1.1 NC[C@H]1CCOC1 20502 [0,1,0,1,0,0|0,0,0]=2 486 B7R1.1 NNC1CCCC1 16307 [0,1,0,1,0,0|2,0,0]=4 487 B7R1.1 O=CC1CCCC1 27475 [0,1,0,1,0,0|1,0,1]=4 488 B7R1.1 OCC1CCCC1 3097 [0,1,0,1,0,0|1,0,0]=3 489 B7R1.1 OCC1CCCO1 7086 [0,1,0,1,0,0|2,0,0]=4 490 B7R1.1 OCC1CCNC1 15733 [0,1,0,1,0,0|1,0,0]=3 491 B7R1.1 OCC1CCNC1 15883 [0,1,0,1,0,0|1,0,0]=3 492 B7R1.1 OCC1CCOC1 20510 [0,1,0,1,0,0|0,0,0]=2 493 B7R1.1 OC[C@@H]1CCCN1 6910 [0,1,0,1,0,0|2,0,0]=4 494 B7R1.1 OC[C@@H]1CCCO1 26288 [0,1,0,1,0,0|2,0,0]=4 495 B7R1.1 OC[C@@H]1CCNC1 18724 [0,1,0,1,0,0|1,0,0]=3 496 B7R1.1 OC[C@H]1CCCN1 6912 [0,1,0,1,0,0|2,0,0]=4 497 B7R1.1 OC[C@H]1CCCO1 26287 [0,1,0,1,0,0|2,0,0]=4 498 B7R1.1 OC[C@H]1CCNC1 18723 [0,1,0,1,0,0|1,0,0]=3 499 B7R1.2 CC1COC(=O)C1 35360 [0,1,0,1,0,0|0,0,1]=3 500 B7R1.2 CC1COC(=O)O1 27468 [0,1,0,1,0,0|1,0,1]=4 501 B7R1.2 CN1CCC(=O)C1 20342 [0,1,0,1,0,0|1,0,1]=4 502 B7R1.2 CN1CCC(N)C1 15706 [0,1,0,1,0,0|2,0,0]=4 503 B7R1.2 CN1CCC(O)C1 14117 [0,1,0,1,0,0|1,0,0]=3 504 B7R1.2 CN1CC[C@@H](O)C1 13969 [0,1,0,1,0,0|1,0,0]=3 505 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,1,0,1,0,0|1,0,1]=4 506 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,1,0,1,0,0|1,0,1]=4 507 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,1,0,1,0,0|1,0,1]=4 508 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [0,1,0,1,0,0|1,0,0]=3 509 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [0,1,0,1,0,0|1,0,0]=3 510 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,1,0,1,0,0|1,0,1]=4 511 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [0,1,0,1,0,0|1,0,0]=3 512 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,1,0,1,0,0|1,0,1]=4 513 B7R1.2 O=C1CC(O)CO1 35886 [0,1,0,1,0,0|1,0,1]=4 514 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,1,0,1,0,0|1,0,1]=4 515 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,1,0,1,0,0|1,0,1]=4 516 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,1,0,1,0,0|1,0,1]=4 517 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,1,0,1,0,0|1,0,1]=4 518 B7R1.3 BrC1CCCCN1 6734 [0,1,0,1,0,0|2,0,0]=4 519 B7R1.3 BrC1CCCNC1 6733 [0,1,0,1,0,0|2,0,0]=4 520 B7R1.3 BrC1CCNCC1 9060 [0,1,0,1,0,0|2,0,0]=4 521 B7R1.3 BrC1CCOCC1 13108 [0,1,0,1,0,0|1,0,0]=3 522 B7R1.3 CC1CCCCN1 7704 [0,1,0,1,0,0|1,0,0]=3 523 B7R1.3 CC1CCCNC1 7705 [0,1,0,1,0,0|1,0,0]=3 524 B7R1.3 CC1CCNCC1 7707 [0,1,0,1,0,0|1,0,0]=3 525 B7R1.3 CC1CNCCN1 8560 [0,1,0,1,0,0|1,0,0]=3 526 B7R1.3 CC1CNCCO1 14222 [0,1,0,1,0,0|1,0,0]=3 527 B7R1.3 CC1COCCN1 14221 [0,1,0,1,0,0|0,0,0]=2 528 B7R1.3 CC1COCCN1 17245 [0,1,0,1,0,0|0,0,0]=2 529 B7R1.3 CN1CCCCC1 7703 [0,1,0,1,0,0|2,0,0]=4 530 B7R1.3 CN1CCNCC1 15033 [0,1,0,1,0,0|2,0,0]=4 531 B7R1.3 CN1CCNCC1 8561 [0,1,0,1,0,0|2,0,0]=4 532 B7R1.3 CN1CCOCC1 17627 [0,1,0,1,0,0|1,0,0]=3 533 B7R1.3 CN1CCOCC1 18300 [0,1,0,1,0,0|1,0,0]=3 534 B7R1.3 C[C@@H]1CCCCN1 14248 [0,1,0,1,0,0|1,0,0]=3 535 B7R1.3 C[C@@H]1CNCCN1 13111 [0,1,0,1,0,0|1,0,0]=3 536 B7R1.3 C[C@@H]1CNCCN1 15034 [0,1,0,1,0,0|1,0,0]=3 537 B7R1.3 C[C@@H]1CNCCO1 15013 [0,1,0,1,0,0|1,0,0]=3 538 B7R1.3 C[C@@H]1CNCCO1 17029 [0,1,0,1,0,0|1,0,0]=3 539 B7R1.3 C[C@@H]1COCCN1 11363 [0,1,0,1,0,0|0,0,0]=2 540 B7R1.3 C[C@@H]1COCCN1 17244 [0,1,0,1,0,0|0,0,0]=2 541 B7R1.3 C[C@H]1CCCCN1 15597 [0,1,0,1,0,0|1,0,0]=3 542 B7R1.3 C[C@H]1CNCCN1 15035 [0,1,0,1,0,0|1,0,0]=3 543 B7R1.3 C[C@H]1CNCCO1 11359 [0,1,0,1,0,0|1,0,0]=3 544 B7R1.3 C[C@H]1CNCCO1 17028 [0,1,0,1,0,0|1,0,0]=3 545 B7R1.3 C[C@H]1COCCN1 11364 [0,1,0,1,0,0|0,0,0]=2 546 B7R1.3 C[C@H]1COCCN1 17226 [0,1,0,1,0,0|0,0,0]=2 547 B7R1.3 ClC1CCCCN1 6738 [0,1,0,1,0,0|2,0,0]=4 548 B7R1.3 ClC1CCNCC1 30446 [0,1,0,1,0,0|2,0,0]=4 549 B7R1.3 ClC1CCNCC1 6744 [0,1,0,1,0,0|2,0,0]=4 550 B7R1.3 ClC1CCOCC1 36112 [0,1,0,1,0,0|1,0,0]=3 551 B7R1.3 FC1CCCNC1 24370 [0,1,0,1,0,0|2,0,0]=4 552 B7R1.3 FC1CCNCC1 44985 [0,1,0,1,0,0|2,0,0]=4 553 B7R1.3 F[C@@H]1CCCNC1 24371 [0,1,0,1,0,0|2,0,0]=4 554 B7R1.3 F[C@H]1CCCNC1 24372 [0,1,0,1,0,0|2,0,0]=4 555 B7R1.3 IC1CCOCC1 44921 [0,1,0,1,0,0|1,0,0]=3 556 B7R1.3 NC1CCCCN1 6729 [0,1,0,1,0,0|2,0,0]=4 557 B7R1.3 NC1CCCNC1 6731 [0,1,0,1,0,0|2,0,0]=4 558 B7R1.3 NC1CCCNC1 6755 [0,1,0,1,0,0|2,0,0]=4 559 B7R1.3 NC1CCCOC1 20424 [0,1,0,1,0,0|1,0,0]=3 560 B7R1.3 NC1CCNCC1 6727 [0,1,0,1,0,0|2,0,0]=4 561 B7R1.3 NC1CCNCC1 7722 [0,1,0,1,0,0|2,0,0]=4 562 B7R1.3 NC1CCOCC1 22240 [0,1,0,1,0,0|1,0,0]=3 563 B7R1.3 NC1CCOCC1 26069 [0,1,0,1,0,0|1,0,0]=3 564 B7R1.3 NC1CCOCC1 9558 [0,1,0,1,0,0|1,0,0]=3 565 B7R1.3 NC1CCOCC1 9675 [0,1,0,1,0,0|1,0,0]=3 566 B7R1.3 NC1CCSCC1 18748 [0,1,0,1,0,0|1,1,0]=4 567 B7R1.3 NN1CCOCC1 14486 [0,1,0,1,0,0|2,0,0]=4 568 B7R1.3 N[C@@H]1CCCNC1 3013 [0,1,0,1,0,0|2,0,0]=4 569 B7R1.3 N[C@@H]1CCCOC1 19625 [0,1,0,1,0,0|1,0,0]=3 570 B7R1.3 N[C@@H]1CCCOC1 22289 [0,1,0,1,0,0|1,0,0]=3 571 B7R1.3 N[C@H]1CCCNC1 11476 [0,1,0,1,0,0|2,0,0]=4 572 B7R1.3 N[C@H]1CCCOC1 19623 [0,1,0,1,0,0|1,0,0]=3 573 B7R1.3 N[C@H]1CCCOC1 22290 [0,1,0,1,0,0|1,0,0]=3 574 B7R1.3 O=C1CCCOC1 15125 [0,1,0,1,0,0|1,0,1]=4 575 B7R1.3 O=C1CCCOC1 19912 [0,1,0,1,0,0|1,0,1]=4 576 B7R1.3 O=C1CCOCC1 9557 [0,1,0,1,0,0|1,0,1]=4 577 B7R1.3 O=C1COCCN1 25157 [0,1,0,1,0,0|1,0,1]=4 578 B7R1.3 O=C1COCCO1 14989 [0,1,0,1,0,0|1,0,1]=4 579 B7R1.3 OC1CCCCN1 6787 [0,1,0,1,0,0|2,0,0]=4 580 B7R1.3 OC1CCCNC1 6782 [0,1,0,1,0,0|2,0,0]=4 581 B7R1.3 OC1CCCNC1 6818 [0,1,0,1,0,0|2,0,0]=4 582 B7R1.3 OC1CCCOC1 20064 [0,1,0,1,0,0|1,0,0]=3 583 B7R1.3 OC1CCNCC1 6780 [0,1,0,1,0,0|2,0,0]=4 584 B7R1.3 OC1CCNCC1 7714 [0,1,0,1,0,0|2,0,0]=4 585 B7R1.3 OC1CCOCC1 10170 [0,1,0,1,0,0|1,0,0]=3 586 B7R1.3 O[C@@H]1CCCNC1 11310 [0,1,0,1,0,0|2,0,0]=4 587 B7R1.3 O[C@@H]1CCCNC1 24363 [0,1,0,1,0,0|2,0,0]=4 588 B7R1.3 O[C@@H]1CCCOC1 24398 [0,1,0,1,0,0|1,0,0]=3 589 B7R1.3 O[C@H]1CCCNC1 11309 [0,1,0,1,0,0|2,0,0]=4 590 B7R1.3 O[C@H]1CCCNC1 24364 [0,1,0,1,0,0|2,0,0]=4 591 B7R1.3 O[C@H]1CCCOC1 24399 [0,1,0,1,0,0|1,0,0]=3 592 B7R1.4 CC1CCNC1=O 18075 [0,1,0,1,0,0|1,0,1]=4 593 B7R1.4 CC1OCCC1=O 7120 [0,1,0,1,0,0|1,0,1]=4 594 B7R1.4 CC1OCCC1S 9972 [0,1,0,1,0,0|1,0,0]=3 595 B7R1.4 F[C@@H]1CNC[C@H]1F 23640 [0,1,0,1,0,0|2,0,0]=4 596 B7R1.4 NC1CCOC1=O 6982 [0,1,0,1,0,0|1,0,1]=4 597 B7R1.4 N[C@@H]1CCC[C@H]1O 11874 [0,1,0,1,0,0|2,0,0]=4 598 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,1,0,1,0,0|1,0,1]=4 599 B7R1.4 N[C@H]1CCC[C@@H]1O 27232 [0,1,0,1,0,0|2,0,0]=4 600 B7R1.4 N[C@H]1CCOC1=O 13830 [0,1,0,1,0,0|1,0,1]=4 601 B7R1.4 O=C1OCCC1Br 10714 [0,1,0,1,0,0|1,0,1]=4 602 B7R1.4 O[C@H]1COC[C@H]1O 14164 [0,1,0,1,0,0|1,0,0]=3 603 B7R1.6 COCC1CNC1 26682 [0,1,0,1,0,0|2,0,0]=4 604 B7R1.6 OCCN1CCC1 34771 [0,1,0,1,0,0|1,0,0]=3 605 B7R1.10 N[C@H]1C[C@@H](CO)C1 26630 [0,1,0,1,0,0|1,0,0]=3 606 B7R1.22 COC(=O)C1CO1 35239 [0,1,0,1,0,0|1,0,1]=4 607 B7R1.22 COC(=O)[C@H]1CO1 36331 [0,1,0,1,0,0|1,0,1]=4 608 B7R1.22 O=C(CBr)C1CC1 21100 [0,1,0,1,0,0|1,0,1]=4 609 B7R1.25 CC1(CN)COC1 24311 [0,1,0,1,0,0|2,0,0]=4 610 B7R1.25 CC1(CO)COC1 14170 [0,1,0,1,0,0|2,0,0]=4 611 B7R1.25 COC1(C)CNC1 31879 [0,1,0,1,0,0|2,0,0]=4 612 B7R1.16 NC1CC(F)(F)C1 29309 [0,1,0,1,0,0|2,0,0]=4 613 B7R1.16 NC1CC(F)(F)C1 29378 [0,1,0,1,0,0|2,0,0]=4 614 B7R1.20 O=C(O)CC1CC1 19703 [0,1,0,1,0,0|0,0,1]=3 615 B7R1.18 CC(O)C1CCC1 16458 [0,1,0,1,0,0|2,0,0]=4 616 B7R1.7 C=CCCC1CO1 32053 [0,1,0,1,0,0|2,0,0]=4 617 B7R1.7 N#CCCN1CC1 20917 [0,1,0,1,0,0|2,0,0]=4 618 B7R1.14 CC1(C)CCCN1 22249 [0,1,0,1,0,0|1,0,0]=3 619 B7R1.14 CC1(C)COC=N1 19647 [0,1,0,1,0,0|1,0,1]=4 620 B7R1.14 CC1(O)CCCC1 29357 [0,1,0,1,0,0|1,0,0]=3 621 B7R1.14 C[Si]1(C)CCCC1 28986 [0,1,0,1,0,0|1,1,0]=4 622 B7R1.14 FC1(F)CCNC1 9358 [0,1,0,1,0,0|2,0,0]=4 623 B7R1.26 FC(F)(F)C1CO1 20840 [0,1,0,1,0,0|2,0,0]=4 624 B7R2.13 C1NCC2CC12 18421 [0,0,0,2,0,0|1,0,0]=3 625 B7R2.13 C1OCC2OC12 26470 [0,0,0,2,0,0|1,0,0]=3 626 B7R2.5 NC12CC(C1)C2 36224 [0,0,0,2,0,0|1,0,0]=3