54689167 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 11 11 12 12 13 13 14 15 16 16 16 8 23 10 15 7 10 17 9 15 20 7 8 11 12 9 10 13 18 14 19 14 21 22 16 24 25 26 1 1 2 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 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 -0.367 -1.4674 -3.0029 0.7152 -2.338 1.3327 1.6977 -0.0837 -1.01 -0.6222 2.3342 3.0284 3.665 4.0114 -3.2508 -4.6426 1.01 2.0998 3.3076 -2.703 4.4316 5.0465 -1.3236 -4.6219 -5.0547 -5.2815 -2.2212 2.4226 -0.4158 1.7839 -0.1466 -0.5589 0.7831 -0.8801 0.0938 1.53 -1.5378 1.1465 -1.1779 0.1619 -0.3736 -0.6098 2.7486 -2.5926 2.1891 0.1357 -1.9458 0.4381 -2.3052 -1.347 0.331 -0.9867 -0.5096 -0.2952 1.5837 -0.022 -0.6353 -0.1207 0.0431 -0.3583 -0.4175 -0.2423 -0.0507 0.272 0.1778 0.3389 0.3807 -0.1448 0.1008 -0.1716 0.3988 -1.5418 0.2299 0.5164 -0.6664 -0.9526 -0.5196 0.6586 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03427D8F00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.3852 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18412266150958699623 10618630 7 18407759231237219860 10967382 1 18339357565117402596 11132069 177 18272927245551810862 11471102 20 18410569613017175260 11471102 22 18409177613989986763 12032990 46 18410013200209823670 12236239 1 17632293506421602327 12251169 10 18272652380466406779 12382932 28 18340487888624470682 13140716 1 18051121786007784384 13221675 6 18411698807417258358 14115302 16 17240491328865276307 14252887 29 18342185461458012546 14943859 89 14476962289437301559 15196674 1 18411134701795913516 15309172 13 18343303669110044063 16945 1 18339633534035847012 17844478 74 18334014977788166652 200 152 18131060542297327629 20510252 161 18201153265664064120 20645477 70 18410847733598508991 21029758 27 18260554432962835284 21267235 1 18410859837375413998 21501502 16 18265053526873937496 23184049 59 18342179985469447759 2334 1 17618498122573980020 23402539 116 18342726429726420382 23463225 33 18410575101948527756 23493267 7 17604415311199294437 23559900 14 17603866680877880274 26918003 58 17894345592240617587 2748010 2 18267859480811766244 2871803 45 18261106344422803802 3286 77 17489861648445093435 5104073 3 18267294340794081832 537710 114 18409452526483762748 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 301.7 7.05 1.95 0.8 2.55 0.46 -0.18 -1.58 -1.22 -0.31 0.22 0.43 -0.08 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 652.951 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 164.2 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.53 10 0.62 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.57 16 0.06 17 0.37 18 0.15 19 0.15 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.45 3 -0.57 4 -0.55 5 -0.54 6 0.03 7 0.12 8 0.05 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 6 7 8 9 10 rings 6 6 7 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 91