8364 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 8 8 8 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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 8 12 12 14 40 5 6 8 19 7 20 21 10 22 23 9 24 25 26 27 11 28 29 30 31 32 33 34 35 13 14 15 16 17 36 18 37 18 38 39 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 2 2 1 1 1 1 2 1 1 4 5 6 8 19 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 0.2475 1.3686 3.7984 -2.1573 -3.4872 -2.1593 -4.6891 -1.0012 -6.0056 -2.3837 -7.207 1.3573 2.5911 3.7471 2.5361 4.8954 3.6846 4.8643 -1.9883 -3.3926 -3.6828 -2.9154 -1.1996 -4.5047 -4.8092 -1.0471 -1.0747 -5.9206 -6.1854 -1.5977 -2.3736 -3.3514 -8.1175 -7.3465 -7.0787 1.6365 5.8216 3.6616 5.7586 4.6957 -0.1361 -1.8608 -2.156 0.1377 -0.6267 1.5548 0.0854 -0.728 -0.6728 1.606 0.0415 -0.8091 -0.0895 -0.7982 1.2867 -0.1033 1.9816 1.2867 0.2778 -1.6157 -0.8083 2.1751 2.0398 0.2322 1.0795 -1.7186 -0.864 -1.6669 -0.8269 1.0765 2.647 1.1791 -0.5435 1.0247 0.1818 1.8553 -0.6315 3.0642 1.828 -2.4584 0.0345 1.0679 -0.1115 -0.1613 0.0094 0.4547 -0.6199 0.3659 -0.4302 1.9596 -1.0302 0.4473 0.0419 -0.2168 -0.0633 -0.5962 -0.4427 -0.7091 -1.2384 -0.4575 1.073 -0.0391 0.2356 -1.691 -0.1762 -0.1039 1.4508 -0.8847 0.6405 2.5049 2.2997 2.2375 -0.868 -0.5698 -2.1081 0.1526 -0.8066 -0.5273 -1.0035 -0.3339 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020AC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.8282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17240489065459728880 10693767 8 18200038318525876102 11471102 20 18335425673382877884 12236239 1 18342176653102210437 12730499 353 18113623390896682826 12788726 201 17917431995698934875 13533116 47 18413387609737755719 13899415 154 17775287205632675057 14528608 73 18334290989872295695 15048467 5 18113612392450308197 17834072 33 18412543223646712119 1813 80 14333134086902530138 18186145 218 18335996285426060370 18222031 100 16845281774999294553 200 152 18343300362491297025 20612939 158 18333740109156771294 20645477 70 18408885096995678094 21424621 283 16370998539766158189 221357 26 18410855447491615332 23352939 185 18411698799207755545 23402539 116 17917992763571709477 23402655 69 18410011048188517886 23424782 7 17967818306027701339 23557571 272 16271939189731641793 23559900 14 18339639052673144625 2871803 45 18334293162682927872 29717793 49 18131355184868405462 312423 11 18200883876456032555 335352 9 18334299769529448806 3545911 37 18334015024943045294 474 4 18114468958699305540 59755656 520 17240757427933420971 6327066 14 17900545880867351404 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 14.6 1.81 1.06 17.21 0.15 -0.35 -0.07 6.18 -1.72 -0.39 0.72 0.31 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 706.159 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 207.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 562 155 23 373 169 536 519 595 597 546 32 48 470 418 630 482 592 54 463 3 113 21 103 325 265 599 335 14 228 184 246 605 117 2 84 257 77 344 27 153 196 138 73 385 198 12 290 436 492 566 66 49 190 411 162 419 403 377 156 328 41 491 10 65 199 81 174 236 225 495 611 8 242 365 241 80 607 349 9 116 35 423 443 99 13 87 404 194 4 628 581 82 590 18 390 564 51 391 141 149 61 229 233 26 148 189 56 146 362 125 70 560 208 166 161 7 159 110 33 45 79 416 203 282 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.43 12 0.63 13 0.09 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 3 -0.53 36 0.15 37 0.15 38 0.15 39 0.15 40 0.45 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 10 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 3 donor 5 4 5 6 7 9 hydrophobe 6 13 14 15 16 17 18 rings 18 1 0 1 0 0 0 0 1 4