21321025 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 16 8 8 8 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 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 24 24 24 2 3 4 16 58 6 11 12 25 7 26 27 8 28 29 9 30 31 10 32 33 13 34 35 17 36 37 16 19 14 38 39 15 40 41 18 42 43 21 44 45 46 20 47 48 22 49 24 50 51 23 52 23 53 54 55 56 57 1 2 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 6 11 12 25 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 57 58 -4.4726 -4.7572 -5.5388 -3.0785 -2.5389 -1.2445 0.0329 1.2731 2.5524 3.7938 -2.5437 -3.751 5.0707 6.3147 7.5892 -4.6563 -3.7633 8.8356 -3.8989 10.1109 -5.7565 -4.999 -5.9278 11.3537 -2.499 -1.1673 -1.2895 0.1485 -0.0289 1.1928 1.3236 2.6226 2.5108 3.7158 3.845 -1.6637 -2.4875 5.0272 5.1392 6.3681 6.2382 7.545 7.6548 -3.7673 -3.7304 -4.7037 8.8678 8.781 -3.1919 10.0958 10.1614 -6.4995 -5.1333 -6.7848 11.4158 12.2537 11.3504 -5.6567 1.8893 2.3252 2.4615 2.169 -0.128 -0.5962 -0.0186 -0.4469 0.1022 -0.3537 -0.4791 -0.6957 0.2227 -0.2599 0.3431 0.1492 0.0603 -0.1653 -2.0686 0.4113 -0.401 -2.6186 -1.7849 -0.1176 0.9547 -1.6904 -0.3038 -0.3683 1.0757 -0.0911 -1.542 -0.235 1.1981 -0.0373 -1.4493 -0.055 -1.5639 1.3183 -0.0734 -1.3544 0.0152 1.4371 0.0858 1.1534 -0.2622 -0.3015 -1.2606 0.1076 -2.7375 1.5052 0.1545 0.219 -3.6959 -2.2136 -1.2075 0.3086 0.1482 2.1093 0.5775 -0.9712 1.3847 0.8788 -0.7338 -0.027 -0.647 0.1418 -0.492 0.2763 -2.2385 -0.0065 -0.3374 0.4104 -0.1825 0.6021 -2.9785 0.5438 0.0146 -0.0703 1.2598 0.6725 1.2951 0.6274 -0.7572 -0.0439 1.0307 -1.6779 -0.6727 1.1761 0.1791 -1.5333 -0.5091 1.3236 0.2724 -2.7333 -2.3862 -0.3116 -1.3913 0.3636 1.4695 -0.1165 -1.2467 -2.9782 -4.0248 -2.5543 0.4933 1.6047 -0.4655 -0.0008 -1.1349 1.7525 0.699 1.8065 0.5459 0.1733 1.6893 -1.3129 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0145554100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.4009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17989772189652314510 100830 39 18410293580017898880 10299344 5 18113620101932539026 11135926 11 18272081704801094998 11315181 36 18187083970783119155 12082328 90 18411982451758726326 12091667 2 17988921184789911902 12104220 1 18334293162862406108 13885169 127 18410577284556870218 14251764 18 17822012026091954354 14251764 46 18334294284112529882 14428016 248 18334020515246301212 14849402 71 18116722996545101420 14856354 85 18339370767916059567 17093844 174 18412261731231500347 1754911 235 11167943572694540274 17780758 139 18335139795811520119 21095123 145 18334016125277891766 21756936 100 18273495667626091271 23523787 8 17683195388878085559 23523788 1 17984168064997059311 44802255 64 16773793658996527613 4938544 92 18113615639097866333 9953998 17 18333736814558282649 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.15 30.44 1.98 1.6 114.3 0.34 -1.25 -0.52 8.86 -6.14 0.71 -3.34 0.31 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 930.08 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 70 419 265 24 385 286 248 476 390 274 440 126 258 176 407 214 304 197 281 122 467 422 87 152 182 499 445 480 132 473 112 178 147 98 466 78 399 94 267 187 481 458 252 421 34 312 465 142 120 391 143 179 310 173 151 168 472 336 414 457 470 400 174 456 237 334 244 202 160 218 268 266 479 288 253 464 23 226 468 121 245 335 293 31 418 459 167 410 119 10 382 313 420 340 487 238 460 110 273 488 191 434 180 471 221 106 131 222 396 351 435 203 262 102 383 324 303 413 486 485 93 139 451 153 330 449 257 81 88 118 369 181 71 129 206 376 224 279 205 29 89 138 368 200 148 113 7 329 360 201 134 483 241 69 388 339 149 83 6 172 372 42 366 250 13 236 315 300 235 12 162 425 285 498 411 443 356 454 338 79 115 484 475 493 378 220 211 461 103 51 196 495 474 58 18 48 14 284 358 371 43 271 255 30 169 207 497 491 66 32 259 77 275 333 322 5 145 158 186 11 387 289 140 192 19 270 348 217 27 321 337 492 326 308 325 216 246 345 116 379 433 35 40 401 229 453 478 219 287 436 95 377 455 347 320 38 39 185 477 123 212 260 85 439 209 446 175 90 353 341 243 444 215 316 26 232 156 164 365 155 317 213 309 307 36 146 441 157 430 75 204 8 171 92 362 427 343 240 86 96 361 125 193 190 3 61 278 417 74 393 447 276 389 234 392 452 314 231 4 429 302 242 101 44 239 20 189 45 135 482 104 290 21 297 295 349 344 412 489 183 56 292 137 25 150 328 380 363 319 59 282 198 254 323 141 28 415 100 332 62 57 208 54 17 73 448 342 188 144 161 364 256 177 227 47 350 128 283 403 111 367 99 233 72 384 63 65 249 154 386 426 199 277 463 352 261 159 68 438 184 370 437 228 355 2 210 450 496 469 52 22 494 225 84 127 359 163 194 41 409 124 296 272 299 60 442 117 406 64 395 301 294 50 318 67 331 374 280 263 354 405 82 247 136 298 114 230 49 381 346 431 16 55 195 305 53 404 37 291 223 269 15 402 423 397 428 9 166 133 251 264 462 130 91 432 165 33 357 108 46 416 373 97 311 105 394 375 109 424 490 398 327 170 76 408 80 306 107 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 1.49 12 -0.14 16 -0.01 19 -0.15 2 -0.68 21 -0.15 22 -0.15 23 -0.15 3 -0.65 4 -0.65 49 0.15 5 0.14 52 0.15 53 0.15 54 0.15 58 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 17 hydrophobe 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 12 16 19 21 22 23 rings 24 1 0 1 0 0 0 0 1 1