4672366 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 16 9 8 8 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 20 21 21 21 22 23 24 24 25 26 26 27 27 28 28 29 30 30 31 31 32 33 33 34 34 35 20 25 29 15 23 8 11 13 12 15 47 17 21 23 9 12 36 10 37 38 11 39 40 41 42 43 44 14 45 46 48 49 50 16 18 19 18 20 51 22 52 22 26 53 54 55 24 25 27 28 29 30 31 56 32 57 33 34 58 32 59 60 35 61 35 62 63 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 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 8 5 9 12 36 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 -3.7937 1.1857 2.2347 -4.2925 6.2239 2.4626 -2.3471 4.8362 4.6739 6.0833 6.9845 3.8155 6.7531 8.2092 1.7504 0.405 -1.6498 -0.3353 -0.1442 -2.1873 -1.531 -1.4311 -3.7241 -4.5715 -4.7356 -0.8516 -5.3094 -5.6321 0.4873 -1.5768 -6.1939 -6.3568 1.1138 -0.9502 0.3951 4.7174 4.0172 4.2512 6.3464 6.166 7.1481 7.9524 3.9117 3.9521 6.649 6.1906 2.0606 8.533 8.3666 8.868 0.0851 0.4139 -2.1563 -0.8366 -1.8353 -5.2045 -5.7718 -2.629 -6.7603 -7.0477 2.1615 -1.5107 0.8828 0.2868 -2.4031 2.9905 -1.5257 0.8171 1.0229 -0.6434 0.698 -0.8118 -1.3413 -0.1194 1.2581 2.1718 2.2307 1.9156 1.5239 0.2771 0.6623 2.0081 0.764 -1.6586 1.6255 -0.6372 0.525 0.9792 -2.5754 1.1079 2.0234 -2.8966 -3.0867 2.152 2.6081 -3.7462 -3.9364 -4.2661 1.1822 -1.0382 -1.2997 -2.062 -1.8502 0.2727 -0.3868 0.7851 2.3362 2.5727 2.8349 0.1239 3.2752 1.776 1.7381 0.3528 2.6733 -2.2917 -1.1758 2.0032 0.756 2.3991 -2.8565 2.6043 3.4195 -4.0019 -4.3439 -4.928 1.9644 -1.6231 0.6181 -1.6649 -0.5238 -0.5874 -0.7251 -0.0553 0.1328 0.3739 0.3073 -1.0379 -0.4234 -0.8366 0.2218 0.6117 0.134 -0.2006 1.7901 1.342 -1.3995 2.1574 -1.0238 -0.6789 0.6314 -0.4172 -1.719 0.8922 -0.5911 0.6501 -1.4522 -0.1469 0.3206 1.5619 1.3972 0.9249 0.9802 -0.7541 -0.4094 1.3396 1.3195 -0.1284 -2.022 -1.1723 0.5927 -1.0902 -0.8305 -0.9025 -1.8208 -0.1146 -1.1514 2.4433 -2.041 -2.0942 3.0945 -2.7425 1.9034 0.7886 -2.2609 0.063 0.1924 2.3982 2.1067 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00474B6E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.3417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18341894070552146893 10906281 52 18201453475419696268 11007060 377 18268145533886030296 11135609 187 18412259541231014408 11578080 2 17751667389528624257 12597179 24 17968100785683595355 12660671 118 18053380994751728198 12788726 201 17988932162963963928 133893 2 17903597914792301807 13947920 75 16773508893926797557 14394314 77 18412827980147859152 14840074 17 18335702724163666936 15001296 14 18333728010355770122 15183329 4 18413383228823946588 15420108 30 17197717908700275409 15439362 3 18117272559164068741 16112460 7 18341898485240210096 16628084 112 18265613187183097072 20511986 3 17988066803814546293 22440779 20 17102024495325171834 23559900 14 17703219736816827968 3298306 158 18410292489127198107 3383291 50 18059011825514591886 4015057 19 17203047516190060344 4058900 60 18262239919705113073 4073 2 18194963174757300216 504579 68 18341062878400358516 5265222 85 18336263526407106508 563151 97 18267875977391520297 6371380 46 18412820309330844256 7226269 152 18131356314434670297 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 690.18 16.95 4.63 1.7 22.53 5.37 -0.29 -16.06 4.85 0.44 -1.03 -2.03 0 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1491.639 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 34 66 256 165 14 502 70 11 141 18 371 31 505 437 44 188 53 214 223 61 475 352 434 254 327 395 58 310 35 401 288 42 313 312 373 54 68 369 345 3 72 293 291 15 105 101 36 455 474 46 183 48 442 452 461 255 60 193 350 143 497 284 509 108 251 62 12 85 318 63 353 184 4 276 309 153 2 37 271 427 150 364 51 211 124 465 204 439 10 71 408 139 456 123 9 279 26 106 76 202 113 90 292 120 391 328 41 19 114 349 462 29 134 21 396 142 88 152 20 360 321 377 43 23 147 420 226 32 166 187 258 81 45 482 30 397 498 324 6 127 471 78 376 362 122 13 73 118 173 379 115 171 8 185 216 7 415 273 104 280 24 451 178 97 522 87 132 49 86 206 199 17 80 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.2 11 0.27 12 0.3 13 0.27 15 0.54 16 0.09 17 0.12 18 -0.15 19 -0.15 2 -0.19 20 0.1 21 0.44 22 -0.15 23 0.54 24 0.09 25 0.1 26 -0.14 27 -0.15 28 -0.15 29 0.19 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 47 0.37 5 -0.81 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.48 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 8 9 10 11 rings 6 16 17 18 19 20 22 rings 6 24 25 27 28 31 32 rings 6 26 29 30 33 34 35 rings 7 1 7 17 20 23 24 25 rings 35 1 0 1 0 0 0 0 1 2