22224700 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 16 8 8 7 7 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 2 3 4 4 4 5 5 6 6 7 8 8 8 8 9 10 10 10 11 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 15 22 12 16 6 12 29 7 9 7 11 13 9 12 26 27 15 11 14 16 28 14 30 31 18 17 19 20 21 32 23 33 24 34 22 35 36 25 37 25 38 39 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 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 27 28 29 30 31 32 33 34 35 36 37 38 39 -4.9767 -2.6026 3.7024 -0.9095 -2.2626 -0.2544 -0.8769 -2.5974 -3.0729 1.8868 1.1175 -2.0647 -0.0784 1.2902 -4.4947 3.3074 4.3442 -5.5656 3.9625 5.6937 -6.798 -6.6222 4.9303 6.6616 6.2798 -3.3922 -1.8104 1.5975 -0.4343 -0.5354 1.8713 -5.4972 2.9229 6.0184 -7.7645 -7.3814 4.6335 7.7126 7.0335 -1.8538 3.1731 -1.2269 1.6337 -0.8444 0.4414 -0.6583 1.5086 0.109 -0.7226 0.3813 2.1683 -1.7619 -1.7914 -0.2411 -0.7559 -0.236 0.5666 0.3063 -0.2928 -0.1481 -1.4746 0.7918 0.1927 0.735 2.1363 1.4851 1.2193 2.2034 -2.6311 -2.6641 1.6208 0.3685 -0.7099 0.2885 -2.2391 1.2143 0.1486 1.113 0.1335 -1.0807 -2.0849 -1.1389 0.0283 -0.757 -0.1335 0.6269 0.3601 -0.6995 -1.0617 -0.614 0.2209 -0.0459 0.4485 -1.0079 -0.0657 0.7625 1.1614 -0.4135 0.7446 0.4174 2.0408 0.4657 1.6929 1.0362 1.3903 -1.5658 -1.8348 0.6912 0.2402 0.9945 1.4684 -1.3629 0.9598 0.3311 2.9964 0.1952 2.3776 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01531F3C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.5449 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18341325682826659560 10319926 262 18191291686055969298 106641 1 18113899407639483432 11315181 36 12685098076755257846 11578080 2 18198055868779485681 11796584 16 15213025963738217235 12166972 35 16805605901356789044 12236239 1 16877662349086711252 12403259 415 18271806774947750300 12596602 18 17240197738455879808 12730499 353 17775570827914094854 12838862 33 18336254692529232015 13140716 1 18043537319970304338 13402501 40 18273493494293336704 13533116 47 16081084883798880816 13540713 4 18120372055886768191 13668630 136 14923943444431324426 13685833 64 13117999993824106674 13782708 43 18270689649612296606 13862211 1 18186806906927978879 13914758 101 15068613856231102287 14028597 1 17022900104465517201 14933364 13 17489874842521420523 15183329 4 11458411436584058541 15188451 53 17385715890309510304 17349148 13 17530971280169411479 17834072 8 8358259241590652051 18785283 64 18128813238766671944 19319366 153 13973691589657487812 19377110 9 17967533437002979475 19784866 240 15140678059933587208 20645477 70 13479133497620401522 21033648 29 18058997420352088680 2132832 1 17385448717131304165 22079108 93 17988922284201390554 22224240 67 17989205958433764407 23402539 116 18408044026761960983 23559900 14 18193000305756269814 23569914 2 16911959307454523897 23845131 108 17547014022608824857 23929065 36 18187633670916296877 24771293 8 18341614862294574021 3004659 81 17822023033423201959 3383291 50 18263371446795756323 3411729 13 18044382862494507596 34797466 226 16486983894215785238 350125 39 18410295838954353740 3633792 109 14707202219148445885 392239 28 18272376381947636569 4058900 60 12678923207365032591 4072396 5 17748827414459005498 4325135 7 17346876775834782503 4340502 62 17775289373937609974 465052 167 15068621583035919674 469060 322 18262531303098237377 5104073 3 18267300924388277914 59682541 35 18341612676013360891 59755656 520 15697996340556880364 621550 34 18059861618878946430 7226269 152 17894629271126388299 7399639 24 18201440233545107574 8988823 20 15213022665662334246 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.64 17.33 2.02 1.41 0.22 0.83 0.06 -1.36 7.34 -2.07 -0.54 1.83 0.33 1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.602 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 16 9 25 24 17 14 18 13 11 5 10 22 21 23 20 12 6 19 15 8 2 4 1 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.09 11 -0.15 12 0.57 13 -0.15 14 -0.15 15 -0.05 16 0.4 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.11 23 -0.15 24 -0.15 25 -0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 5 -0.63 6 0.12 7 0.18 8 0.12 9 0.47 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 15 18 21 22 rings 6 17 19 20 23 24 25 rings 6 6 7 10 11 13 14 rings 7 4 5 6 7 8 9 12 rings 25 0 0 0 0 0 0 0 1 11