89262 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 8 8 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 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 7 13 4 5 7 11 6 12 10 14 15 8 16 17 9 9 18 19 20 21 13 22 23 24 25 26 13 27 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 7 11 3 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 -1.9744 3.5928 -0.3354 0.1131 0.6871 -0.9337 -1.6924 -2.1481 -2.7413 2.1259 -0.5187 1.3733 2.4517 0.4624 0.5979 -0.5373 -1.2317 -1.8584 -2.9049 -3.1437 -3.5632 2.3151 2.7977 -1.2963 0.4043 -0.8234 1.6622 -1.8127 0.5736 -0.5736 0.8733 -1.5357 1.9447 -0.7696 1.6788 0.3122 -1.22 -0.9154 1.227 0.2174 -2.5763 -1.4791 2.9399 1.9702 1.738 2.4527 0.2633 0.1122 -1.3968 -1.8636 -0.3025 -0.7631 -1.961 2.2652 0.9255 0.5001 -0.3797 -0.2126 0.2725 -0.4119 0.331 0.4675 0.1736 -0.1032 -1.8669 0.0921 0.212 0.0052 1.3674 -0.1766 -1.467 1.5246 0.2966 -0.8436 0.8697 -1.1666 0.4755 -2.3364 -2.4367 -1.9934 0.2177 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00015CAE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.4258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.319 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12382932 28 18408604764221363760 12423570 1 14672642730515225351 12491281 212 17774725238430458769 12524768 44 18197783197762531655 13024252 1 12107776376782319557 13214271 11 18338510945511723268 13380535 21 18339092479778084886 13380535 76 18338793416694051787 15076042 46 18339650043441928249 15775835 57 17989485225290525304 16945 1 18335710416054468069 193761 8 14662730933822788810 20511035 2 18270400469162809692 20525323 117 18340475733919582018 20871998 184 18272654588200806015 21501502 16 18339641114199417770 23388829 49 17981040031333757911 23402539 116 18341604937247177615 23559900 14 18052829044815966582 241688 4 17697296766197858634 2748010 2 18339083657572413214 369184 2 17458614606099475288 5084963 1 18127402350541094249 528886 8 18409441509818503130 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 255.8 3.92 1.98 1.01 1.71 0.1 -0.43 0.69 1 -0.53 0.11 -0.24 -0.34 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 538.549 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.57 10 0.06 12 -0.14 13 0.49 2 -0.57 27 0.15 3 0.2 4 -0.28 6 0.14 7 0.45 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 6 3 4 5 10 12 13 rings 6 3 4 6 7 8 9 rings 13 1 0 1 0 0 0 0 1 10