65448935 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 17 17 8 6 6 6 6 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 15 15 16 16 17 17 14 18 11 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 35 14 15 16 17 36 18 37 18 38 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 2 1 1 2 1 2 1 1 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 -1.046 -6.1498 -0.6126 3.3522 1.841 4.0888 1.1006 5.6045 -0.4111 6.392 -1.0658 7.896 -2.3115 -2.3923 -3.4176 -3.5791 -4.6044 -4.6852 3.5664 3.724 1.4886 1.626 3.8834 3.6967 1.3104 1.4786 5.8049 5.9921 -0.6155 -0.8813 6.0478 6.1759 8.1532 8.2788 8.4053 -3.3728 -3.6441 -5.4586 -1.9063 -1.7032 1.0942 1.0265 0.8359 -0.3129 2.1732 -0.1843 2.0185 -1.4962 1.1698 -1.3064 0.4229 -0.9652 1.1533 -1.6229 0.4957 -0.8925 1.5132 1.6896 0.1478 0.3681 -0.7935 -0.9816 2.6367 2.8573 0.3177 0.4791 1.5712 3.0079 -2.1458 -2.0208 -0.8143 -0.6939 -2.2746 2.2358 -2.7056 1.0778 -0.9068 0.7842 -1.7373 0.2461 0.3991 0.3125 0.3 0.1326 0.4829 0.1681 -0.5978 0.0486 -0.2624 -0.3734 0.1725 -0.0498 0.4959 0.3849 -0.713 1.0364 -0.3768 1.3675 1.277 -0.4638 -0.6717 1.0693 -0.8226 0.9164 1.4625 0.4567 -0.6453 1.1063 -0.8946 0.8711 0.0786 0.2598 -0.1356 0.8322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E6ABE700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.7592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11128504 68 16877667872652180364 11524674 6 17132111338582298070 11578080 2 16662310816618778991 117890 112 10952050052900236048 12107183 9 18342185414683157193 12596602 18 12751232602250254436 12633257 1 17774446104152765615 12760667 363 18342171163506265252 13288520 33 18408322176748084688 13402501 40 18271808995588760918 13551218 46 18413670231428523455 13685833 64 18411420626754252002 13862211 1 18270962453265755455 14123256 34 18334581252141402826 14251764 18 18060139881177700176 14251764 30 18259704523074649306 14350574 20 18334012783787963120 14420673 8 18411984658575675842 15537594 2 18114460072506929178 16110190 28 18201995573623302550 17492 89 18050848024766431011 17780758 139 17988642973772257016 17804303 29 18339644542137467709 1813 80 17531239608125031557 19784866 240 18334299776927392960 21267235 1 18408889550565215898 21304304 249 18337955696725496367 21403212 168 18059019380873112537 22950370 63 18409169934968659084 23035841 295 18409448060271312018 23559900 14 18340196505069122209 2838139 119 9583513205537297506 3004659 81 18186517709694898760 328317 168 8862948281390312568 351380 3 18333729109513567058 4325135 7 18334297613318969428 465052 167 18339087093588441463 5104073 3 17987527077239730057 5283384 27 11887680537507997563 559249 180 18410854339516360945 59682541 52 13335006163730493760 6138700 20 18409730651365006843 6786 2 11363398041551032621 9981440 41 10807933799256435620 999808 66 18041290932063410691 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.3 16.81 2.3 0.92 27.56 0.15 -0.22 -12.16 3.89 -0.4 0.02 -0.45 0.03 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 714.399 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 427 328 37 84 144 333 268 172 449 326 370 220 77 410 277 375 61 73 455 415 376 21 345 151 40 272 19 373 200 285 367 201 356 152 255 124 85 83 386 342 123 114 138 416 106 30 247 94 72 306 274 384 435 414 199 349 439 24 454 101 385 28 260 421 253 319 402 95 82 150 239 66 305 105 351 130 210 293 431 89 425 143 97 185 231 391 167 409 371 60 32 311 42 382 232 44 263 411 155 230 196 321 315 252 164 323 26 56 175 126 194 419 331 76 212 67 383 284 344 147 417 423 188 346 226 31 80 294 107 436 412 359 406 131 134 450 35 59 9 162 420 176 227 135 418 363 441 116 64 191 318 322 229 223 422 408 20 206 257 11 96 434 302 395 222 250 221 429 36 100 145 254 214 49 452 304 183 92 388 171 154 142 309 13 453 228 442 310 240 236 159 332 438 93 308 209 314 445 146 246 68 329 381 99 364 4 245 447 276 47 158 389 273 430 271 43 366 237 437 444 86 426 275 341 50 355 299 90 424 225 297 39 399 74 78 170 182 2 400 287 361 186 3 139 75 137 238 313 165 33 448 17 446 48 179 301 160 168 79 433 71 38 338 348 407 256 198 289 141 8 392 224 320 15 203 298 270 413 428 53 5 290 401 262 397 148 316 296 394 161 7 251 234 25 403 54 166 374 46 102 14 132 34 325 177 62 157 404 387 339 215 368 104 353 283 125 41 390 208 27 292 278 98 330 22 133 377 336 156 337 111 65 110 57 204 6 128 307 109 443 193 103 190 88 365 18 393 205 52 63 112 184 122 440 108 300 91 396 379 87 58 405 261 334 378 358 451 291 81 264 242 398 258 121 163 340 23 149 288 259 216 343 136 187 189 312 29 244 118 45 113 10 372 173 267 211 129 243 265 153 207 360 213 280 286 266 174 169 12 357 69 380 295 140 282 352 335 317 324 115 219 51 197 202 248 347 432 16 55 281 235 233 269 119 120 195 279 117 192 350 249 178 362 70 218 369 303 241 180 354 181 217 127 327 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.18 11 0.42 13 0.09 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.18 2 -0.18 3 -0.57 36 0.15 37 0.15 38 0.15 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 12 hydrophobe 1 3 acceptor 6 13 14 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 2