44528727 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 63 64 65 66 67 68 17 17 17 8 8 7 7 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 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 28 28 29 29 30 30 32 33 33 34 34 35 35 36 36 26 31 37 8 20 23 11 12 13 16 18 23 9 16 17 11 38 39 14 15 19 40 41 42 14 43 44 15 45 46 47 48 49 50 51 52 21 22 20 53 54 24 25 55 56 26 57 27 58 28 29 59 30 60 31 31 61 33 34 32 62 32 63 64 35 65 36 66 37 67 37 68 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 8 4 9 16 17 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 59 60 61 62 63 64 65 66 67 68 -0.7196 -0.8094 -5.2437 -1.8841 -3.2583 2.0378 -3.2657 -1.6439 -0.3612 4.6146 0.8308 2.0926 3.2363 3.32 4.5064 -2.8761 -1.43 -3.4885 5.8455 -2.2453 -1.197 -1.4686 -3.4477 6.5139 6.3094 -1.0032 -1.2747 -3.8888 7.6462 7.4415 -1.042 8.1099 -5.2505 -2.9461 -5.6693 -3.3648 -4.7264 -0.5107 -0.1456 4.714 0.9844 0.6554 1.2098 2.1145 3.3049 3.1867 3.227 3.3496 5.3844 4.4566 -3.744 -2.6985 -4.3393 -3.7455 -1.4043 -2.4422 -1.1688 -1.6451 6.1614 5.8099 -1.3077 8.1661 7.7992 8.9903 -5.9932 -1.8828 -6.7335 -2.6189 -5.6251 -7.541 6.6816 -1.2826 0.9958 -0.5656 0.251 -1.5669 -0.8487 0.7937 -1.2448 0.8062 -1.3272 1.5516 -0.6609 -1.1188 -3.0822 0.4738 1.4911 0.0648 -3.6308 -3.9081 1.1903 2.4373 1.1862 -5.0052 -5.2825 2.5383 3.0786 1.8276 -5.831 2.7737 2.8338 3.5244 4.115 4.8056 5.101 0.2347 -1.0692 0.7559 -2.3258 -1.0471 1.3788 0.8058 -1.4322 -2.3387 1.6836 2.5583 -1.2362 -0.7281 -1.7464 -1.2176 -0.1548 1.5102 0.7355 0.1165 -2.9945 -3.5234 2.6856 0.4815 -5.9116 3.816 1.5959 3.2743 2.0727 3.304 4.3308 5.5638 2.7155 0.1085 -0.4525 -1.8211 2.2848 -0.3542 0.0703 -0.4259 0.0377 -0.68 -0.825 -0.8778 -0.7319 -0.3472 -0.1963 0.3987 -0.2722 -1.3575 -0.1338 -2.1256 0.9889 -1.3956 1.0853 -0.9108 1.1458 1.1268 -1.258 0.7064 -0.4082 1.6485 0.0032 0.8715 0.6391 0.4154 0.2807 0.0569 -0.0105 -0.0051 1.0914 -1.7747 -0.7337 -1.8897 -0.5745 -1.9758 -1.8228 -0.3098 0.7393 -0.7821 -0.5148 0.8962 0.1563 1.4749 -1.6453 -1.5828 -1.9226 -3.2013 1.8698 -2.3953 -1.9084 1.8003 -2.1441 -1.0128 2.6476 1.2636 0.8638 0.464 0.2322 -0.1675 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.17 02A7745700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.2908 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 10290309 65 18269569268225979027 10675989 125 17983303616680459512 10816530 145 18115863182071304028 11007060 377 18342462546940827107 11136131 41 18047467829548227737 11227688 84 10519118525978799820 12788726 201 18194107732566569475 12988421 55 18261381209592760565 14068700 675 17686333579193047278 14659021 117 18269263737211640649 14856354 85 18269276949142895436 15326921 28 18411416202569250440 15400415 2 18339083670769571164 15439362 3 18341897325741426150 16114785 44 18342182197778902187 16990350 14 18051132488940451720 18393751 57 18336553733331657929 18470217 77 17910375510075340786 19304671 126 17487909895121605484 20691028 202 18410577245602218388 21033648 29 18337118877718111340 21133410 221 17558808810420874560 3418910 222 17618506923437496064 376196 1 18129667378722728566 4144715 1 18338241587292064310 44249763 50 17560224925773532588 4616759 239 18199455744786868112 5219985 13 18340209583281104413 550186 72 17834679670869190836 563151 97 18339917109525866045 59521099 67 17042321636976009557 6086070 43 16602093661679487773 6371380 46 18195541289997598918 6376802 90 18341621442875458078 6695519 79 18053978128533488003 6697151 62 16891721538368271757 6700243 42 17478655568190857620 9555976 147 18263354962725909000 9896288 288 18334584572140885235 9981440 41 18336555911032642689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 745.35 16.72 11.9 1.65 38.76 13.31 -0.44 -36.32 -3.42 -17.68 -2.16 -0.28 1.43 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1578.146 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 417.6 Conformer RMSD 7 2009.12.17 1.2 Diverse Conformer ID List 6 2012.02.08 2 412 183 255 373 151 374 306 5 161 131 22 339 166 159 504 461 549 80 112 551 139 135 96 415 261 32 506 499 464 326 118 184 445 521 49 307 483 514 152 89 252 119 97 308 30 276 249 513 136 78 11 485 299 381 66 28 447 138 427 527 253 516 377 432 288 104 539 452 426 474 68 73 460 466 380 40 497 115 197 185 41 508 94 410 304 56 147 9 202 378 18 434 524 171 278 237 317 248 454 489 6 83 223 199 24 58 512 187 422 4 478 382 383 27 495 70 507 438 180 233 413 46 263 486 275 175 358 101 509 325 351 157 174 221 69 173 74 36 48 88 472 371 215 205 327 81 37 367 31 214 390 109 561 279 113 315 172 262 363 64 518 108 389 29 490 23 195 254 144 45 395 537 116 16 300 309 150 257 338 334 178 364 59 269 92 442 562 134 125 544 400 528 354 103 352 91 260 102 51 19 302 8 62 67 149 200 246 7 225 494 15 212 226 93 369 251 170 241 1 52 316 25 232 350 209 110 465 127 167 99 63 61 229 14 146 342 26 38 72 17 12 272 75 345 222 76 114 122 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.18 10 0.14 11 0.27 12 0.27 13 0.27 16 0.3 17 -0.14 18 0.3 19 -0.14 2 -0.18 20 0.28 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.09 29 -0.15 3 -0.18 30 -0.15 31 0.18 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.18 4 -0.56 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 8 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 cation 6 17 21 22 26 27 31 rings 6 19 24 25 29 30 32 rings 6 28 33 34 35 36 37 rings 6 4 7 8 16 18 20 rings 6 6 10 12 13 14 15 rings 37 1 0 1 0 0 0 0 1 1