4048638 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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 13 12 26 7 9 19 8 22 23 24 5 6 9 8 14 15 7 10 11 16 17 18 12 20 13 21 13 25 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 -2.7213 -0.1328 4.2626 1.1811 2.3784 -0.1516 -0.956 3.1124 1.1604 -0.7527 -2.3368 -2.1329 -2.9108 2.0959 3.0807 2.4632 3.5139 1.9484 -0.4397 -0.1491 -2.9433 4.7674 4.9376 3.9587 -3.9822 -2.0397 -2.4772 2.352 -1.5697 0.6136 -0.201 0.1379 1.2485 -0.7249 1.9784 -1.135 1.1496 -1.2492 -0.1231 -1.0507 0.3915 -1.3503 0.0918 2.7181 3.3005 -2.0155 2.0256 -1.9281 -1.0415 -2.3827 -0.2281 -3.1445 -0.0916 0.1033 0.2295 -0.3188 -0.6073 -0.1688 0.0953 0.6356 -0.1461 -0.2326 0.2998 -0.0302 0.2318 -1.2427 -1.2093 1.2563 1.2437 -0.1771 0.2695 -0.4354 0.5038 1.0509 -0.3393 -0.3227 0.3867 -0.2815 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003DC6FE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.1105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18409452487691711969 11769659 78 18337389447593067639 12382932 28 18343022147041485618 15375462 189 18263378017250510976 16945 1 18341343192807048637 17804303 29 18270965635583086642 17841504 4 18267585886735877737 18186145 218 11314304997815585454 18511873 20 18334017159710680769 20645477 70 18049999193294948567 20871998 184 18201434727760887806 20871998 22 18339359781188645506 21501502 16 18267873950435286389 21501925 9 18268984461210381458 21650355 55 18339068286306609984 232386 152 18409735053838055382 2334 1 18196094558519253829 23402539 116 18200865172443352669 23463225 33 18409733958494716206 23552423 10 18047197624460167773 23559900 14 18269269081068490806 2748010 2 18268712877823155861 5493415 88 18411979208288070218 5902787 121 18410011061316090746 6338986 31 17984403394390518759 7364860 26 18126286578278275592 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 251.7 5.27 2.32 0.69 3.77 0.12 0 -3.36 0.7 -0.57 0.02 0.16 -0.02 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 542.162 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 140.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 5 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 -0.15 18 0.15 19 0.27 2 0.03 20 0.15 21 0.15 22 0.45 23 0.45 24 0.45 25 0.15 26 0.45 3 -0.85 4 -0.18 5 0.18 7 -0.15 8 0.5 9 -0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 5 2 4 6 7 9 rings 6 6 7 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 8