24025168 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 7 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 19 20 21 21 23 23 24 24 25 25 26 26 27 27 28 28 28 29 20 28 22 50 11 12 13 6 16 19 7 16 7 9 10 14 30 11 31 32 12 33 34 35 36 37 38 15 16 39 40 41 42 17 18 20 43 21 44 23 45 46 22 22 47 24 25 26 48 27 49 29 51 29 52 53 54 55 56 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 13 3 15 16 39 3 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 2.0385 1.46 -2.3128 0.2534 -0.6925 0.4598 -0.1212 -4.8472 -4.3914 -4.1966 -2.8657 -2.6772 -0.8592 -6.3688 -0.2352 -0.4492 0.6266 -0.5258 0.7475 1.1977 0.0453 0.9071 2.1347 3.1025 2.453 4.3882 3.7388 2.2832 4.7064 -4.5146 -4.7701 -4.8148 -4.6058 -4.4356 -2.451 -2.6523 -2.3047 -2.2517 -0.4519 -6.6893 -6.827 -6.761 0.8178 -1.206 0.0369 0.7707 -0.1921 2.9028 1.7081 1.1464 5.1436 3.9863 2.9705 2.7866 1.3689 5.7078 -3.6229 -4.8383 0.1076 2.3682 1.3092 3.1341 2.4815 0.4174 1.4006 -0.95 1.445 -0.8278 0.1743 0.3028 -1.1707 1.2594 -1.7929 -1.7809 2.7609 -3.0254 -3.0132 -3.6355 2.2304 2.3257 1.6428 1.8339 1.1508 -2.9334 1.2465 0.7971 2.4049 1.1117 -1.4094 -1.6243 1.8765 2.1417 -1.8375 -0.5106 0.453 -0.3816 1.2783 -0.0732 -1.2763 -1.3224 2.4417 3.8573 -3.4789 2.7973 1.5608 -5.1057 1.9128 0.6921 -3.5525 -1.9759 -2.8258 0.864 -0.9878 1.4435 -0.0074 0.7788 2.4178 1.8591 2.8584 -1.448 -0.3645 -1.2131 -0.2598 -1.0798 0.1416 -1.48 0.488 1.1283 -0.4152 1.7083 -0.5152 -0.0981 2.0253 1.1222 -0.7575 0.2428 -1.9819 0.0184 -2.2061 -2.2121 -1.2059 -2.4233 -0.5898 0.6067 -0.3035 -2.0443 -1.1805 0.5575 -0.8758 -2.0413 -0.8377 -2.2724 -1.6731 -0.529 -1.3492 2.4205 -1.2826 -0.5486 2.9781 1.1988 -2.7689 2.3245 0.7949 -3.159 -2.7983 -2.0418 -2.8056 -1.3809 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016E985000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.3634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 16027927563940444568 10190108 129 18046073920173657243 10675989 125 18341895198963020248 10721379 63 18190456061223721637 107951 10 17241325905524946514 11045515 52 17321823058707178359 11578080 2 16738100178484993721 12035759 4 18058460823901231213 12156800 1 16482991671218468670 12714826 92 17543935836826818560 13149001 5 17910957164374393992 133893 2 18045518416928032080 14114207 22 17604689107486630506 14251757 17 17558830826132049573 15664445 248 18052255098944420743 1813 80 17981032030189837839 19026451 147 18270397170533624366 20567600 347 18335976562414205887 20600515 1 17404552512846906153 21344244 246 18411416202595526686 22907989 373 17394750791765616399 23419403 2 17535226325986930331 3027735 51 18338527343570895628 3298306 158 18337110180256122439 340366 18 17750802249302025788 44802255 64 17677911200133516348 513532 50 16987693827932536189 57527585 103 17903401200509984830 59755656 215 18264764540732909391 6669772 16 17557684031135861552 70251023 43 17984714319974049159 9925002 15 17694789518972833552 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.16 8.34 5.23 2.39 8.73 6.29 0.71 -5.59 -7.04 -4.26 1.86 -0.52 -0.12 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1199.018 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 300 380 208 277 224 139 393 243 261 346 413 310 94 338 314 444 383 122 398 272 427 268 375 192 400 371 355 226 111 307 325 287 331 436 326 344 168 437 451 296 386 142 215 24 454 220 236 173 408 447 114 362 439 59 37 286 269 279 298 369 157 161 440 340 46 391 394 221 381 136 441 275 258 397 337 210 389 378 422 438 432 419 158 58 352 232 216 212 442 162 213 140 291 132 415 303 429 316 426 308 392 209 148 198 320 80 230 153 396 301 166 167 349 17 294 87 431 339 103 77 304 299 242 28 282 430 245 163 152 358 57 385 382 95 366 357 318 219 146 203 84 329 332 33 364 71 271 189 91 256 217 350 47 376 197 79 412 445 333 409 452 89 68 341 418 237 70 414 345 309 107 106 267 323 32 81 448 365 354 211 130 312 52 353 147 336 76 335 290 116 78 317 347 55 164 214 34 252 360 26 411 49 446 200 54 306 151 250 328 199 170 373 449 319 401 169 127 403 297 31 112 73 424 223 246 51 121 292 206 284 247 321 423 289 399 388 115 387 405 278 280 257 178 98 453 273 421 390 222 63 417 248 264 433 293 134 36 363 270 202 260 402 99 281 255 62 92 359 113 218 11 249 133 27 450 41 21 377 274 65 188 384 83 410 174 93 225 48 204 155 244 201 425 186 16 14 88 288 39 379 322 109 276 266 194 60 150 205 154 374 253 435 131 302 263 330 239 42 44 367 190 74 185 40 156 348 327 128 235 176 67 125 395 53 108 20 97 66 305 149 231 407 85 120 443 135 3 207 311 356 12 101 370 179 143 295 240 56 119 191 23 254 137 229 455 2 420 181 90 7 61 416 351 262 315 259 75 96 102 165 86 195 144 233 9 196 184 129 126 145 241 283 177 118 171 313 30 64 45 227 334 238 343 138 124 104 110 265 180 22 29 434 13 368 15 25 123 324 4 43 8 172 404 182 35 193 428 117 285 372 159 18 234 175 100 105 187 183 342 5 6 406 141 10 251 50 82 38 361 19 72 69 228 160 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 11 0.27 12 0.27 13 0.59 15 -0.14 16 0.01 17 -0.15 18 -0.15 19 0.4 2 -0.53 20 0.08 21 -0.15 22 0.08 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.81 4 0.31 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.45 51 0.15 52 0.15 56 0.15 6 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 cation 3 4 5 16 cation 5 4 5 6 7 16 rings 6 15 17 18 20 21 22 rings 6 23 24 25 26 27 29 rings 6 3 8 9 10 11 12 rings 29 1 0 1 0 0 0 0 1 3