16422499 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 8 8 8 8 7 7 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 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 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 13 14 14 15 15 17 17 18 18 18 20 20 21 21 22 22 23 23 24 25 25 28 28 29 29 30 31 31 31 32 32 32 24 31 19 26 32 27 6 12 17 13 33 12 16 16 27 19 27 41 11 12 13 14 15 18 16 19 20 21 22 23 34 35 36 24 37 25 38 28 39 29 40 26 26 42 30 43 30 44 45 46 47 48 49 50 51 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 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 40 41 42 43 44 45 46 47 48 49 50 51 -4.7365 -2.5164 -5.9582 0.968 2.774 1.974 2.1619 1.5405 -0.7338 0.4806 -0.6024 1.9021 0.6338 -0.2853 -2.0082 1.1559 4.1889 -0.3685 -1.3038 -2.7223 -2.6215 4.9326 4.8382 -4.0494 -3.9488 -4.6627 0.6218 6.3257 6.2313 6.975 -4.6764 -6.51 2.2966 -0.2863 -1.3981 -0.1893 -2.2514 -2.0768 4.4607 4.2815 -1.3799 -4.3595 6.9053 6.7372 8.0596 -5.2745 -5.0903 -3.6441 -7.5454 -6.5461 -5.9912 1.152 -2.5516 1.4003 -5.4641 1.2478 2.3362 -1.101 -3.2663 -3.9706 0.6531 -0.2956 0.1594 1.9932 -1.6099 0.1497 -2.0368 1.2783 3.0859 -2.7126 0.4456 0.274 0.1971 2.3896 0.866 0.6943 0.9904 -4.2877 0.2272 2.4198 1.3385 2.4962 1.5012 3.2588 3.7775 2.732 3.6514 0.3507 0.0471 -0.6716 3.2408 -4.7544 0.7682 -0.6121 3.2843 1.3625 2.5654 3.1851 2.7738 1.8397 0.5267 2.2575 1.9956 -0.0651 -0.4887 0.3621 -0.1346 -0.1985 0.0287 0.1924 0.1481 -0.148 -0.1307 -0.0785 -0.2305 -0.0237 -0.2211 0.0719 -0.0679 -0.3647 0.0136 0.94 -1.4678 -0.5407 0.4695 0.8546 -1.5533 -0.3921 0.2411 -0.4759 0.5341 0.0613 2.4687 -1.8 -0.4584 0.4806 -0.396 -1.2854 1.9161 -2.3812 -0.9888 0.8524 0.1829 -2.5543 -0.8495 0.9541 0.1107 3.3813 1.7256 2.7044 -1.6887 -2.2989 -2.3989 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FA966300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 146.3208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.161 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18335135393259461437 10190108 129 17977699461432015576 10411042 1 17256525748000759946 10493431 412 18412272752101764320 10906281 52 18200048334199251092 10940486 97 18044942517859600148 1100329 8 18338802341889917656 11135609 187 18410282602307901845 11136131 41 18188481359583535858 12107183 9 18335973221863255098 12236239 1 17846497020033941749 12293681 160 18060134353528651040 12390115 104 18339652238433882598 12422481 6 17530687610516998094 12643181 29 18410293645354342742 13140716 1 18409169891950700442 13583140 156 16660912370344401612 13911987 19 18334847320922879437 14415360 78 18192127486323311573 14790565 3 18411144606349720408 14840074 17 18259989275433374208 14866123 147 18266179624571393706 15021287 119 17023739156460023140 15183329 4 18272650143384921452 15927050 60 18411412925667796759 16112460 7 18341896251782856730 17913733 40 18337404768036766675 20505436 4 17917434194764362215 20554085 129 18129077027098894304 20739085 24 18190480267374948280 21033648 144 18335703794032445453 21033648 29 18268135629976724296 21236236 1 18339359802563560622 21279426 13 18341619230908992350 21756936 100 17989214754542253729 21796203 349 17618532894255416443 23559900 14 18342177830461735468 23569917 315 18412831308447112622 335352 9 18410291420165885244 340366 18 18041562567539331340 350125 39 18192998351087090091 3633792 109 18341605985182943829 38695281 34 18408882932226353910 404807 14 14901478038675531444 4073 2 18269556212696770848 4408954 64 15579258044254349922 4516262 110 18341896238967357729 5104073 3 18265607870625690344 5385378 56 18337114454001529697 563151 74 18124908718873893521 563151 97 18340486656328215385 59755656 520 18342179993932619393 6669772 16 18412265008851431566 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 610.16 14.03 4.87 1.27 7.96 8.17 -0.36 -14.12 0.77 1.04 -1.06 -2.68 -0.93 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1363.28 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 6 3 5 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.36 10 0.01 11 -0.03 12 0.49 13 -0.04 14 0.03 15 0.03 16 0.65 17 0.1 18 0.14 19 0.62 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.84 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.28 33 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.15 6 -0.5 7 -0.66 8 -0.66 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 1 9 donor 3 5 7 12 cation 5 5 6 10 12 13 rings 6 15 20 21 24 25 26 rings 6 17 22 23 28 29 30 rings 6 7 10 11 12 14 16 rings 6 8 9 14 16 19 27 rings 32 0 0 0 0 0 0 0 1 15