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2012.11.26 65.9157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040720281328182769 10411042 1 17836085568653999838 10638233 991 17703789211141744993 11497681 19 18057879337929485015 11595378 159 16515953783962010164 11796584 16 12535334684784031127 12403259 415 18334296431511450807 12596602 18 16153427246605490668 12730499 353 18409170987214521754 12769317 202 18343013394288279688 13402501 40 18408318887025045964 13533116 47 18131072597832722824 13878862 14 18265310873061918540 13955234 65 18263924341444493986 14251764 75 18122347037149455136 14528608 73 18272362087995645350 14790565 3 18270967821732321297 14848178 96 18413384354532087272 14931854 50 18060147535606565312 15183329 4 15841551873193809753 16079462 125 17895185555406546077 16760501 71 18409733988617658841 1768 85 18341048609601096561 18335252 114 18272083860604937326 21033648 29 17749389218499690693 21033650 10 14548475616777694107 21315764 119 14045753611838501353 21475661 188 18409724093413773246 22849339 104 14979378682179524549 23559900 14 18201718415005172886 249057 3 18059575750905559766 2838139 119 18412252935259810780 2916195 48 18260829280889137655 3472631 163 18343302582689040518 34797466 226 18130510743286191391 397830 11 18335996354093309843 4340502 62 17385448683008903155 474 4 18342174475464302530 5104073 3 17897166819593691473 5312510 48 18343302574204652520 5364581 5 17969795257571848257 53794403 172 18263928902979168284 56616090 163 18341332279353087274 5718773 13 9727095130917287308 59682541 35 18115037389690146379 6697151 62 17393573927835932783 9995097 60 18408042914032861973 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.1 17.83 3.06 1.13 10.5 0.23 0.09 -12.16 2.09 -4.03 -0.02 1.19 -0.35 1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 996.138 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 18 135 163 131 13 59 141 17 179 35 201 87 96 46 64 47 186 216 79 123 30 27 92 39 156 199 85 149 9 23 2 36 139 20 159 108 145 107 105 174 206 178 110 73 152 143 38 58 207 90 56 162 187 204 76 28 214 26 219 69 33 45 80 153 169 121 114 134 182 53 168 203 31 75 50 10 211 77 42 52 78 124 151 95 41 72 43 63 8 19 16 190 126 6 40 29 15 101 70 129 172 44 180 5 128 150 195 62 4 138 209 181 67 102 118 84 7 198 148 86 48 34 119 191 183 136 68 155 144 193 173 57 205 11 91 106 24 32 94 192 66 82 65 21 97 37 223 213 71 202 49 196 115 55 83 215 98 14 140 161 81 185 100 142 217 158 111 99 157 147 74 60 127 175 112 210 116 120 22 54 113 212 167 1 25 88 154 164 132 176 170 61 133 222 171 137 184 3 160 177 200 109 117 146 125 166 188 51 208 189 104 93 194 197 165 221 12 103 89 122 218 130 220 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 11 0.41 12 -0.15 13 -0.15 14 0.09 15 0.16 16 0.54 17 0.3 18 0.14 19 -0.14 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.62 37 0.15 38 0.15 39 0.15 4 -0.73 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 7 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 4 donor 3 2 3 11 cation 6 19 20 21 22 23 24 rings 6 2 5 6 7 8 9 rings 6 3 11 12 13 14 15 rings 24 1 0 1 0 0 0 0 1 2