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0.9274 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030F65AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.3257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18198909098608656673 10165383 225 18337687346567091821 11049842 53 18188792612317245518 12422481 6 17686299163857027170 12633257 1 18408880771800269009 12788726 201 17907285912345404118 13140716 1 18266465489273465677 13583140 156 16588292913001091996 13590594 115 17618506480448599122 13726171 33 18050868889807706704 13757389 114 17690304993437922558 14279260 333 17558564517333922276 14840074 17 17895486928687937341 14849402 71 18194135022492648146 14950920 106 16515671226458765032 14955137 171 17692256231561715023 15297060 5 18267886019489028212 18785283 64 18263084323150359082 19319366 153 18342177760565644844 21033648 29 17917147320760793368 23559900 14 17461174149600937421 392239 28 18339657719403009537 469060 322 18263092174750931555 5252454 2 18272646835853681093 5265222 85 18264226845403310974 5385378 56 18341335491867448698 6700243 42 16899667116244091924 6703917 75 18193303925357719516 9981440 41 18409441522577259451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 613.13 11 5.22 2.06 3.68 7.38 0.45 -9.8 4.68 -3.56 -0.26 -0.73 -0.67 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1251.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.5 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 186 159 205 132 199 38 194 143 195 122 103 134 119 224 6 145 45 21 37 22 185 39 204 65 157 196 221 92 54 48 148 112 127 223 158 139 72 166 101 105 184 24 213 68 140 174 192 155 182 32 133 89 151 167 202 176 123 80 206 107 59 71 179 144 171 187 9 114 57 150 208 222 18 30 135 28 7 85 70 165 220 40 113 83 27 170 218 63 126 211 169 17 210 94 69 61 156 100 58 43 74 219 53 35 149 136 82 75 46 12 189 73 79 88 66 161 172 183 168 164 93 175 200 106 36 76 78 55 128 178 124 153 162 137 90 152 215 99 141 16 188 111 108 13 207 49 96 15 86 2 19 51 191 4 138 64 214 120 147 118 180 193 47 87 81 181 154 67 131 142 197 52 217 31 117 77 25 20 209 109 60 8 177 198 216 146 26 42 190 129 29 62 33 11 116 97 102 163 115 50 23 98 110 104 44 173 5 225 130 3 121 10 201 160 14 91 212 56 125 95 34 84 41 203 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.27 15 0.28 16 0.28 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 25 0.27 27 0.27 28 0.14 3 -0.56 30 0.27 31 -0.06 32 -0.29 33 0.41 4 -0.68 44 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 56 0.36 58 0.4 59 0.4 6 -0.68 68 0.15 69 0.36 7 -0.36 70 0.36 73 0.36 74 0.36 8 -0.9 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 27 28 31 32 rings 33 11 7 4 0 0 0 0 1 1