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0.3115 -1.1614 2.0014 -2.3457 -0.7941 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053CE0700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.7002 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 132.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18269011794588319737 102385 1 17688873038477217186 10653451 467 18201430381654923872 10815517 723 18343590615964786824 10930396 42 18197471066264045192 11135926 11 18339358561982383789 11136131 41 18191016794874824698 11513181 2 18057887931678762535 11763389 116 18339077073482994230 12788726 201 18261127283411576280 13782708 43 17988927713367061360 14068700 675 18272653454446212297 14117953 113 18410576150474923013 15183329 4 18407760343576000234 15320467 1 18410576163348950541 15781502 589 17693664018487400335 16067690 210 15430029942778746925 16087824 20 18336549313668210481 16112460 7 18267580393467671844 18681886 176 18337945787586656729 19311894 1 18340203106692221271 20028762 73 18344145895132646974 21796203 349 17901707926712444945 23576562 1 18120940765544496214 24771293 8 18272651272897607880 25223398 141 17749941172852304548 3103668 31 18262234413520954661 340366 18 18266462190284680922 46939830 39 17676210190530332477 6086070 43 18189599687816196575 6371009 1 18268702982587686531 9961470 85 17983284113149390945 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 791.01 16.52 7.58 1.38 2.99 6.56 0.02 -7 0.83 0.16 2.42 0.02 -0.19 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1719.635 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 425.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 373 91 60 369 269 353 180 221 199 233 14 105 144 395 274 302 296 300 175 297 382 285 5 344 315 100 394 251 355 342 117 307 356 243 336 15 47 362 172 132 346 17 219 182 347 143 179 53 160 293 51 322 210 43 283 392 123 194 178 262 256 68 211 39 25 9 291 371 206 195 174 280 319 306 156 399 252 217 4 200 281 244 234 270 314 226 118 253 273 176 366 44 335 162 134 266 348 155 94 42 16 26 391 301 153 272 1 363 277 247 326 393 224 310 260 358 328 398 250 230 316 282 141 11 245 37 30 377 229 133 138 228 196 238 187 61 165 62 320 131 150 40 258 67 218 267 361 125 313 331 77 278 268 265 169 188 337 161 359 99 64 104 208 292 375 50 261 357 80 223 239 166 147 136 29 360 197 227 89 79 303 380 119 168 110 95 215 236 73 90 255 207 308 330 354 96 232 114 305 289 263 397 287 135 198 23 189 92 46 163 318 294 381 379 151 220 130 332 24 309 27 324 170 84 299 246 286 115 298 149 10 75 231 185 225 127 321 403 254 388 242 58 52 140 213 54 109 235 3 389 159 203 102 288 116 312 317 38 22 158 192 352 86 139 383 173 222 364 97 36 190 249 177 34 21 370 48 333 385 374 350 113 55 384 372 121 390 257 124 201 367 76 32 142 237 19 212 186 387 12 70 87 66 107 126 41 154 386 341 248 338 98 72 129 290 327 8 181 304 343 74 108 28 83 368 148 106 82 284 378 128 325 183 81 216 401 63 402 240 31 275 271 146 137 193 71 56 57 20 311 111 152 167 339 396 279 205 276 45 112 334 264 59 18 88 329 13 101 49 345 122 204 351 145 65 85 214 78 365 7 171 6 376 209 157 184 93 164 323 241 259 103 349 340 191 35 295 400 33 202 69 120 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 58 1 -0.56 10 -0.68 11 -0.87 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.56 26 0.28 27 0.28 29 0.09 3 -0.56 30 0.85 31 -0.18 32 0.03 33 0.09 34 0.92 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.08 41 0.08 42 0.08 43 0.08 5 -0.68 59 0.4 6 -0.36 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.45 71 0.45 72 0.45 73 0.45 74 0.45 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 18 19 20 25 rings 6 11 29 30 31 32 34 rings 6 3 21 22 23 24 27 rings 6 32 34 35 36 39 40 rings 6 33 37 38 41 42 43 rings 43 10 10 0 0 0 0 0 1 183