94184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 7 29 8 32 11 14 15 11 12 26 7 8 9 10 11 17 18 19 20 21 22 23 24 25 13 27 28 14 30 31 33 34 16 35 36 37 38 39 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 11 6 17 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 -3.6831 -0.6017 -1.5566 3.5634 -0.3306 -2.1158 -2.3909 -0.7159 -2.2337 -3.1871 -1.4027 0.7481 1.8885 2.5267 4.2007 5.2907 -2.4024 -0.5292 0.0707 -1.5037 -3.232 -2.0395 -3.2364 -2.9749 -4.1857 -0.2832 0.355 1.1049 -3.6674 2.6554 1.5277 -1.1137 2.9551 1.8002 4.6375 3.4679 5.8033 6.0264 4.8722 0.6928 -1.8177 1.9872 0.0859 1.439 -1.1615 0.2366 -1.6887 -1.1096 -2.1526 1.3212 2.3784 1.789 0.5747 -1.0515 -1.5232 0.1684 -2.6752 -1.0311 -0.4215 -0.8089 -2.0981 -2.1653 -3.1729 -1.8883 0.8365 3.2686 2.6816 0.8978 2.5551 1.5028 -2.5984 0.8698 -0.2186 -0.7881 -1.8531 -2.4001 -0.7294 -1.7796 0.0114 -1.564 1.0656 0.3733 -0.8265 0.2488 -0.3802 -0.1508 1.7851 -0.266 0.0434 -0.6233 0.1961 -0.4676 -0.192 0.7467 -1.4742 0.2902 0.2195 2.223 2.1186 2.2184 -1.3601 0.0733 0.1003 -1.6429 -0.1204 -1.6134 0.9609 0.3638 1.1924 -1.8335 -1.4331 -0.6472 -1.1619 -0.3377 0.3414 0.9132 1.7256 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00016FE800000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.1844 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18343017843869519967 11321824 6 17700413864582929335 12633257 1 17703802426491981016 15196674 1 18409447011850963678 17804303 29 18341618122306289284 17977361 122 18187636952239116826 20291156 8 18335420196919806282 20621476 91 18117532151503531008 23559900 14 18341603858825907664 23728640 28 18272366447424516607 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 300.81 7.76 2.75 1.12 10.31 0.48 0.18 -4.7 1.39 -0.17 -0.15 -0.46 -0.31 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 566.459 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 8 46 170 96 383 433 346 88 400 340 112 27 180 304 351 50 412 286 9 300 359 155 403 353 193 246 182 367 75 54 382 345 171 265 423 399 424 130 358 121 349 350 7 102 290 218 181 161 408 62 252 250 69 334 59 373 41 139 329 372 167 192 415 222 202 58 100 240 184 95 103 10 63 394 138 379 381 280 168 405 83 380 355 438 360 411 255 269 194 105 335 254 285 437 313 80 289 430 365 65 71 292 414 369 152 395 253 26 86 301 175 183 235 388 42 311 330 156 110 302 264 387 362 82 11 401 419 200 3 166 336 219 106 275 431 256 129 188 262 51 108 316 24 145 390 72 420 341 303 260 160 107 409 224 140 396 392 45 207 23 347 407 428 209 179 143 2 64 118 361 279 322 114 251 94 172 425 151 123 272 271 70 158 259 44 67 98 89 422 366 410 348 47 417 263 137 177 113 124 238 243 270 31 197 294 37 165 237 402 147 127 363 142 282 43 371 154 284 206 109 164 210 84 77 317 352 257 391 229 221 306 35 119 120 295 325 12 393 25 81 318 19 310 277 76 227 208 266 220 226 293 78 320 268 242 248 261 40 370 85 157 32 195 149 38 385 201 274 125 376 90 126 28 338 150 389 413 213 187 356 434 132 357 332 16 20 148 315 291 276 288 186 404 122 298 337 61 223 14 344 314 368 225 17 104 159 53 4 308 49 331 283 18 111 173 79 217 342 231 185 384 245 92 305 324 321 13 174 204 91 57 406 73 133 234 191 327 55 273 15 128 5 296 326 232 60 36 339 87 215 52 233 416 153 163 319 241 34 162 115 375 377 22 333 196 307 190 21 144 136 281 374 421 297 343 6 239 101 236 30 39 249 56 116 354 429 211 214 176 205 203 309 247 228 29 189 328 287 66 68 398 323 134 33 74 258 146 135 418 1 169 48 299 141 397 99 178 435 378 386 364 312 267 436 278 426 212 117 230 244 199 427 93 198 97 216 131 432 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 11 0.57 12 0.3 14 0.28 15 0.28 2 -0.68 26 0.37 29 0.4 3 -0.57 32 0.4 4 -0.56 5 -0.73 7 0.34 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 3 6 9 10 hydrophobe 16 1 1 0 0 0 0 0 1 2