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3.3846 2.4504 -0.2424 -1.5771 -0.6407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BCC9200000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.2462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17035273793285524987 11595378 159 17894907451277678954 11725454 13 18412265012814121459 12100795 323 18055902440647887105 12128747 34 17969509208244445226 12156800 1 16184867872207040823 12596602 18 16588314945961235034 13402501 40 18411986832314183937 13422730 73 17200758243165934121 13642711 20 17417268549374023798 13947920 24 18341617022921723784 14251764 38 18047184147116316023 14279260 333 17129605440224527070 14347329 18 18409726236481485496 14468879 13 18336264518981680899 14950920 106 16878512374385158850 16067690 210 17894630400086057008 17921350 177 18339626893984830864 17974551 9 17751913632045386755 21033648 144 18272940426875475742 21033648 29 18343293765058066640 23536364 44 17410241416169119982 238 59 17844233035054691427 24771293 8 18340221743535883923 25019877 29 16986896746591089103 3187 122 18120089735424297459 469060 322 18265049305496507967 508706 21 18341045315281578243 5252454 2 18342178830381825299 550186 7 18187093857618707498 574716 61 15913317001190935249 7399639 24 18265631905146815395 7808743 9 18408041831738020252 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.78 11.75 4.68 2.43 11.54 0.51 0.84 8.41 1.28 -5.37 -1.89 -0.42 0.27 3.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1097.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 6 261 97 354 144 129 167 263 106 13 24 361 58 281 15 200 266 170 359 134 325 218 242 178 61 329 277 219 246 54 230 62 179 222 341 73 294 265 284 105 138 244 38 336 120 119 221 323 225 213 333 50 349 175 7 44 74 256 202 40 356 123 260 243 25 187 157 87 11 111 303 18 84 291 10 267 1 239 204 270 358 126 285 357 48 3 156 47 150 52 57 236 337 300 117 304 180 240 159 317 49 63 315 127 331 28 362 345 193 220 327 152 39 340 27 184 35 125 122 104 68 310 29 69 208 228 66 198 51 307 348 273 72 287 109 19 321 176 274 231 140 203 238 264 59 227 164 23 94 89 258 206 37 95 224 91 272 26 275 229 139 98 278 155 189 339 71 86 190 42 283 259 78 163 364 185 352 226 90 81 82 107 216 201 31 314 115 174 151 30 181 4 250 210 194 271 75 116 215 346 254 365 77 141 136 234 41 363 56 209 36 16 351 177 214 290 296 186 299 64 211 113 158 276 142 344 88 355 146 118 99 96 322 288 34 330 235 255 289 9 46 245 70 335 312 161 21 165 2 103 55 145 305 217 309 22 135 60 297 319 311 247 326 286 233 162 14 212 188 253 172 298 33 205 12 92 147 133 262 252 360 316 8 43 182 308 79 195 343 65 338 143 153 295 32 148 306 93 279 320 80 131 101 280 67 248 124 324 334 128 350 197 301 149 20 112 251 160 130 292 121 17 313 207 85 232 191 83 137 166 302 237 293 132 100 249 269 282 76 45 53 192 196 168 5 342 154 183 353 114 328 223 173 169 199 102 347 171 332 318 110 241 268 108 257 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.46 13 0.57 14 0.29 16 0.41 17 0.05 18 0.33 19 -0.11 2 -0.08 20 0.05 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.57 37 0.37 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.73 7 -0.57 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 2 7 17 18 19 rings 5 8 9 10 11 12 rings 6 20 21 22 23 24 25 rings 27 1 0 1 0 0 0 0 1 2