692194 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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 14 15 15 16 16 17 14 17 6 12 7 12 13 8 13 23 7 9 10 9 11 18 11 19 20 21 22 14 15 16 24 17 25 26 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 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 -3.5382 3.5398 4.7102 -1.3066 -0.7889 2.6906 3.3589 0.6067 1.3124 2.6859 1.2895 4.8179 -1.6394 -3.0932 -4.1037 -5.3519 -5.19 0.8662 3.2162 0.7368 5.3695 5.3826 -1.2316 -4.0011 -6.3196 -5.9626 1.3618 -1.6484 0.4582 -1.7522 0.5411 -0.5851 0.6179 0.5558 -0.6499 1.8225 1.7848 -0.98 -0.572 -0.2626 -1.1443 -0.4577 0.9101 -1.6324 2.768 2.7214 -1.2864 -1.2939 1.4574 -2.2216 -0.9423 1.6659 -0.0149 -0.0135 -0.0134 0.0187 0.0236 -0.0044 -0.0041 0.0152 0.0051 0.0054 0.0153 -0.0202 0.0249 0.0059 0.0032 -0.0176 -0.0292 0.0042 0.0056 0.0229 -0.9165 0.8651 0.026 0.0149 -0.0239 -0.0453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A8FE200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.8192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 14634866470713512221 11471102 20 18410011048452203356 12107183 9 17763183531914110281 12236239 1 17918275359102133713 128620 24 10231756691003673001 13167823 11 18341328976671118191 13533116 47 13829863370021733812 13675066 3 18273492394591576995 13690532 89 18411982446846372683 14004511 7 18272375265377315401 14115302 16 17822020829989018622 14341114 176 18409737265783116313 15099037 51 18410856546950300447 15196674 1 18410855473329782661 15242433 33 18410013247385957126 15442244 35 18411702049743247849 15536298 74 18412824711244534921 17802600 8 18411134740846413909 17834072 33 18341049700400859653 17834072 8 18409445860878895381 17844677 252 18408893953413317145 1813 80 17095241419225487300 18186145 218 17822002134048847155 19489759 90 15267346202174811787 200 152 18060418019465942849 20612939 158 18187372055772923756 20645477 70 18412827962914846102 21065198 57 18337391642595558595 21267235 1 18411427206195866731 21452121 103 18200019768292527416 221357 26 18410287004607364173 221490 88 18263651834105347611 23402539 116 18202558480484827645 23402655 69 18413107277121820324 23559900 14 18342453781081699672 29717793 49 18060701676064656565 3004659 81 18188213109528209454 335352 9 18410855425831850815 34934 24 18341044211949613418 351380 180 18411980265351204389 3545911 37 18411702114236153633 42 15 18408324388961989397 4214541 1 18410855447781544449 42788 4 18410575084937430991 4463277 17 18410857664237824900 5104073 3 18410856590005371873 522135 26 18407760343823549580 542803 24 17312824879131581381 633830 44 17676483986452981345 69090 78 18413105091416191143 77779 3 18409730685945966317 9709674 26 18264492952158977603 9971528 1 18333730238816029572 9981440 41 17327738907943537536 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 331.11 11.69 1.74 0.6 4.49 0.23 0 -1.02 0.12 -0.48 0 0.06 0.02 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 721.224 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 182.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 8 7 4 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.08 10 -0.15 11 -0.15 12 0.56 13 0.71 14 -0.05 15 -0.15 16 -0.15 17 -0.11 18 0.15 19 0.15 2 -0.36 20 0.15 23 0.37 24 0.15 25 0.15 26 0.15 3 -0.36 4 -0.57 5 -0.55 6 0.08 7 0.08 8 0.12 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 14 15 16 17 rings 5 2 3 6 7 12 rings 6 6 7 8 9 10 11 rings 17 0 0 0 0 0 0 0 1 2