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-0.9429 -2.2306 -0.7194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0408EDF200000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.6276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.631 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18338500986110350997 10928967 22 18337401533910808522 11014199 57 18122911103218977294 11186622 123 18263931093570133916 11200772 71 18189357752666914996 11513181 2 18125721192957410030 12633257 1 18129958818076209193 12712778 12 18337656543520308088 12717326 68 17692779977322060866 12788726 201 18336271154584846906 14251757 5 18338248097850438566 14279260 333 17459192877067016426 14659021 117 18339347665001936176 15001296 14 18335136548367936128 15297060 5 17985259673261147931 15320294 125 17970054544689706434 15484559 13 15369753345064772076 16728300 4 17823695266144798515 17627616 140 17976540516189085663 20511986 3 17677047941819542944 20764821 26 17978231560872492598 20775438 99 17264085917238695039 20775530 9 18195814200091758278 21133410 171 17547521258393960886 21344244 246 17976524028616810293 21703447 108 17767958001943295785 23516275 137 17615157411222420138 238918 7 18057882442563073046 3027735 51 18268707208350046591 3383291 50 18341891866637324603 354706 35 16315826552736334351 4394409 98 18264187150656256103 44344687 77 17397549087989324499 44880168 125 17916046627764238910 463206 1 18339367473290566945 5085150 59 18120637059917300661 508706 21 18271816708748573390 5265222 85 18264222338907210724 5309563 4 17259065619528067559 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.93 11.43 6.11 1.64 14.9 3.96 -0.18 4.27 0.77 -5.69 1.3 1.14 0.37 -1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.465 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 4 134 248 47 227 221 19 7 154 112 257 260 259 130 13 197 222 212 188 200 141 140 58 170 148 190 87 41 73 232 226 146 74 252 90 189 219 151 11 269 55 166 6 268 21 147 187 164 79 40 133 59 258 145 223 231 206 33 201 143 263 96 1 236 12 246 207 173 14 5 266 25 233 94 157 234 42 184 111 210 265 109 250 64 26 103 229 267 51 228 126 81 138 203 127 247 2 52 68 249 198 22 205 98 108 218 262 160 132 209 162 20 18 238 88 185 17 215 101 253 195 50 93 65 62 245 158 163 199 139 35 23 256 153 107 70 175 150 131 196 159 53 120 89 92 224 225 57 24 83 172 142 244 82 208 144 116 169 125 29 119 78 230 149 235 129 54 135 77 186 251 128 171 220 264 155 123 46 30 202 213 118 165 254 48 102 192 243 91 39 15 60 72 80 124 110 121 97 178 61 106 161 117 179 37 156 85 261 176 191 216 86 84 63 239 137 136 115 3 32 174 67 167 152 95 181 28 75 76 43 9 237 217 45 183 99 113 31 270 214 8 193 255 114 168 194 240 27 10 182 100 38 56 34 204 71 36 69 242 44 66 49 16 177 180 211 122 104 241 105 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.28 11 0.36 12 0.14 13 0.58 14 0.54 15 0.09 16 0.28 17 -0.14 18 0.08 19 0.65 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 0.77 3 -0.36 30 0.14 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.66 8 -0.73 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 5 1 8 11 19 29 rings 6 15 18 21 24 25 28 rings 6 17 20 22 23 26 27 rings 6 2 7 13 14 15 18 rings 30 1 0 1 0 0 0 0 1 12