6862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 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 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 24 14 4 5 8 6 7 9 10 14 15 16 11 17 12 18 11 19 13 20 21 13 22 23 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 3.969 2.4971 -0.5273 0.6433 -1.7104 1.9287 0.6474 -0.5497 -1.688 -2.8811 -0.516 -1.7218 -2.8852 2.7941 1.7704 2.5139 1.5515 0.3285 -2.5856 -3.8021 -0.5121 -1.7254 -3.797 4.5321 1.0122 0.3303 0.1505 -0.5915 -0.5238 0.0591 -1.9784 1.547 -1.9203 0.2181 -2.6416 2.2683 1.6051 0.4651 0.9187 -0.6543 -2.5571 2.1221 -2.4596 -0.2793 -3.7213 3.3485 2.1673 1.2772 -0.1345 1.4538 -0.262 -0.4889 0.1233 -0.8988 -0.3382 -0.4092 0.2704 0.3499 0.0407 -0.18 0.1988 0.2747 -1.5562 -1.4953 -0.5094 -0.6856 0.5659 0.647 0.1588 -0.2934 0.3781 0.6238 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001ACE00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.6157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.456 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12382932 28 18408891732603612145 12423570 1 14456179711612546727 13140716 1 18049736401462158291 13380535 76 18339077094925876767 13764800 53 18411707590235073216 14420673 8 18192421975868534954 14614273 12 18261106331917775477 14648413 74 17616536159932835649 15076042 46 18334283276032138146 15669948 3 18336262461381194070 15775835 57 18409449176451262072 15852999 172 17824525388844189069 16945 1 18409176527679752343 17846911 113 18411695474327613737 20510252 161 18341901838965654840 20871998 184 18268999845931208231 21501502 16 18340762624781779967 21524375 3 18271237223107478926 2334 1 17762064637162210877 23388829 49 16687656062106928935 23402539 116 18270673307208688855 23419403 2 16911125075108673699 23493267 7 17387724663234724075 23559900 14 18200325334231022062 23598294 1 18335134353760986898 27216 239 17342064320861844800 2748010 2 18119544149838530759 305870 269 18263923224530593002 3071541 236 18260542359693663019 5255222 1 17397274832487160261 53812653 166 18343305825331170433 54338 74 18120080934471506407 5706482 22 18339065025946416787 6333449 129 18412826910431216853 7097593 13 18115567289553843746 7364860 26 17837491851855438159 77492 1 17531529896827677420 81228 2 18267869578032205803 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 276.37 4.63 2.56 0.85 2.75 1.03 -0.11 -2.6 -0.75 -1.08 0.07 0.38 -0.06 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 602.272 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 4 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.66 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.5 4 -0.14 6 0.2 7 -0.15 8 -0.15 9 -0.15 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 5 1 1 acceptor 1 2 acceptor 3 1 2 14 anion 6 3 4 5 7 9 11 rings 6 3 5 8 10 12 13 rings 14 0 0 0 0 0 0 0 1 1