457885 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 57 58 59 60 61 62 8 8 8 8 8 8 8 8 8 8 6 6 6 6 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 18 18 18 19 19 19 20 20 22 22 22 23 23 24 24 25 25 27 27 27 28 29 29 31 31 32 32 33 33 34 35 35 12 15 11 21 17 53 18 54 21 26 57 28 58 30 60 34 61 36 62 12 13 37 16 38 14 39 40 15 17 20 23 24 25 19 22 41 21 42 43 26 44 27 45 46 28 47 29 48 26 49 31 50 51 30 30 52 32 33 34 55 35 56 36 36 59 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 11 2 13 12 37 2 1 12 1 11 16 38 1 1 18 4 22 19 41 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 3.0865 0.7516 5.0656 -1.2331 0.5348 7.2299 -1.633 -2.1317 -3.9111 -6.5833 1.6647 2.1488 2.8609 4.0117 4.0647 1.0014 5.0679 -1.8086 -0.689 5.1398 0.2568 -2.6237 0.1998 0.7538 6.1462 6.1801 -3.3352 -0.8548 -0.301 -1.1051 -4.2001 -3.6501 -5.5314 -4.4505 -6.3318 -5.7913 1.1721 2.6499 2.6121 3.1826 -2.4598 -1.1071 -0.0796 5.1636 -2.0041 -3.3761 0.3965 1.3711 6.964 -2.6037 -3.9491 -0.485 5.8729 -1.9624 -2.6049 -5.9609 7.0893 -1.3206 -7.3754 -2.1531 -4.6158 -6.0317 1.4693 -1.1191 -2.8318 -4.8809 -2.9408 1.2159 3.4188 4.4525 1.6025 0.8875 -0.5199 0.8276 -1.451 -0.7345 0.6634 1.7981 -1.468 -3.7164 -2.8372 1.3165 -2.3419 -2.9546 2.1691 2.3145 -0.8143 0.5775 -1.7053 3.0615 3.2065 3.5802 -1.0106 -0.0169 -1.377 0.6259 -0.7344 0.2672 -0.378 0.6676 -2.3013 -1.8548 -4.046 -1.9892 -3.4216 2.4035 -2.6946 -3.6446 1.7766 2.0327 -1.3835 -0.9795 -1.978 3.6028 -3.162 -5.427 0.2626 -2.157 2.1763 2.9536 -1.0189 4.7045 2.1803 1.2813 -0.1367 -1.376 0.8834 -0.923 0.0225 2.1367 0.7164 -1.8153 2.5467 2.8213 -0.4626 -1.0161 -0.2834 0.3554 0.3814 -1.2266 0.9123 -1.5138 -2.0814 0.9903 -1.0071 -0.457 -0.1494 -2.4965 1.509 1.5515 -0.9964 -0.3429 -2.6901 -1.6133 0.025 0.8204 0.1516 1.7649 1.0962 1.9028 0.5092 -1.9816 0.3559 -1.2521 -2.3311 -2.6326 -2.7811 1.0187 0.4099 -0.0497 0.845 -3.345 1.9444 -1.3711 -1.8647 -3.6851 1.3136 -0.583 0.7175 -0.4706 2.0752 1.5113 1.199 -2.7545 2.8811 3.5163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006FC9D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.0523 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.094 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18188501155541451034 10439779 11 18127416867815300311 10764073 3 17917711331565933380 10815517 723 18411983572233624478 11513181 2 17489318468506204919 11828532 37 16734412580400442755 12107183 9 18200589207936913978 12422481 6 18339364054454271129 13947930 73 17106486975579773802 14840074 17 18409174319734226656 15276724 80 18408882932933307566 15297060 5 17413354335181323303 15328829 1 17677063412475912190 15950262 2 15841283549443422137 16993438 75 18043792231186252373 19319366 153 16464456335893669823 1979834 28 18197806348316583177 20775438 99 11822130038104134681 21133410 90 17414690350095974365 2132832 1 17696456752468808871 21792965 184 18265897042162624466 21792965 301 15481824554896979128 229767 44 18413670223107575235 25019877 29 17489592290104479519 25223398 141 18045791091833154446 392239 28 18273206513089814200 4403749 210 18337092481197568628 474144 1 18046368558728861973 50742298 180 18043561398490747633 5080951 261 17606370243100684508 513202 73 18042680607560920306 5171179 24 17840309912879384966 5951187 136 15118759115699382529 6009941 240 16443886298440202959 6371009 1 18270682103855696463 653340 110 18198630934318566937 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.17 14.71 5.26 2.46 4.71 0.29 0.16 -2.53 15.74 -2.57 -3.94 -1.57 1.36 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1486.211 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 10 448 195 149 104 100 332 243 375 344 111 200 382 123 279 229 322 220 148 282 205 427 351 330 178 49 258 385 446 445 45 122 357 244 224 288 74 136 24 27 436 166 422 356 390 86 118 221 348 47 121 19 242 407 201 219 130 8 293 410 97 225 254 328 343 310 450 247 271 314 95 159 116 14 255 209 230 106 378 108 172 249 17 449 301 331 452 192 189 66 207 151 447 182 433 269 430 439 346 368 63 391 177 413 459 65 256 299 397 409 287 347 246 383 358 186 50 340 90 196 135 376 456 455 64 176 337 412 175 7 227 240 424 57 395 181 281 109 259 369 285 68 102 30 218 61 415 37 101 48 197 112 167 125 442 134 386 51 126 257 146 435 226 334 248 3 292 107 31 208 303 157 333 404 99 11 284 320 400 223 32 162 53 39 264 133 234 394 20 141 399 403 168 28 110 365 309 15 263 160 215 180 420 277 80 339 193 143 231 76 204 317 124 392 308 286 155 443 406 96 36 381 128 276 173 105 437 251 294 457 115 440 377 71 429 70 29 384 321 327 454 139 350 268 93 418 98 355 119 92 316 298 191 187 34 81 13 373 165 366 214 311 18 329 83 252 307 138 297 23 272 338 458 342 40 236 401 283 44 228 319 89 67 217 184 453 78 441 245 304 35 426 91 103 140 94 402 460 56 354 156 262 275 25 142 202 241 462 438 335 273 194 42 129 239 451 199 289 88 60 75 5 389 185 169 431 6 290 364 341 302 367 164 59 291 444 210 12 253 270 387 396 72 137 170 353 183 398 461 324 179 131 79 58 296 405 238 213 38 380 233 222 117 361 9 300 323 265 132 267 306 345 152 16 69 22 414 305 235 349 359 280 2 26 261 428 336 434 417 363 423 163 352 232 52 211 77 84 411 171 41 114 55 315 62 362 212 33 266 87 21 73 379 295 393 388 161 250 54 206 326 374 419 198 153 127 372 408 313 46 158 150 147 85 371 216 188 421 360 43 174 145 416 190 260 278 4 82 432 237 425 144 120 370 318 325 203 113 312 274 154 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.36 10 -0.53 11 0.28 12 0.42 13 0.14 14 -0.14 15 0.08 16 -0.14 17 0.08 18 0.28 19 0.06 2 -0.43 20 -0.15 21 0.66 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.14 28 0.08 29 -0.15 3 -0.53 30 0.08 31 -0.14 32 -0.15 33 -0.15 34 0.08 35 -0.15 36 0.08 4 -0.68 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 52 0.15 53 0.45 54 0.4 55 0.15 56 0.15 57 0.45 58 0.45 59 0.15 6 -0.53 60 0.45 61 0.45 62 0.45 7 -0.53 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 14 15 17 20 25 26 rings 6 16 23 24 28 29 30 rings 6 31 32 33 34 35 36 rings 36 3 3 0 0 0 0 0 1 994