3454639 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 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 14 15 15 15 16 16 16 17 17 8 10 11 12 12 13 13 9 11 12 14 15 16 11 13 14 18 13 17 19 20 21 22 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 1 9 11 12 3 1 10 2 11 13 14 3 1 11 3 8 10 18 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 0.8488 -0.9118 -1.5319 -0.1686 -2.0524 -0.9836 -3.0028 0.4265 1.7245 -0.3279 -0.12 -0.7622 -1.2338 1.122 2.2342 2.9621 1.777 0.6354 1.7148 3.2659 2.314 3.7461 2.7294 3.4044 2.806 1.3071 2.5567 -2.6801 0.3825 1.6898 2.2436 -1.2783 -0.7177 0.9786 0.1747 -1.1493 -0.0539 1.0438 -0.4786 -1.2329 0.6059 0.2419 -2.3266 -0.3405 0.1281 0.2486 1.6931 -0.4538 -0.011 1.2444 -2.2678 -3.3024 -1.181 -1.1245 -2.504 2.2033 0.223 2.2585 0.3358 -0.4845 -0.006 -0.4556 -1.5267 0.5851 0.6525 0.0594 1.4012 -0.916 0.4794 -2.2665 2.2348 1.5399 1.4974 -0.5939 -1.9549 -0.9155 0.8173 0.5132 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0034B6AF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 105.8694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18265904548789349249 10948715 1 18192727651977889080 12423570 1 13145291465842529980 13024252 1 13695865973812252284 141345 1 14939517077382420138 144361 1 18267040387292596042 14817 1 16387256132287134574 15557651 10 17482598347651587434 15881359 60 18042665347241144751 16945 1 18261125109319510579 19010151 120 17844829129297285435 20511035 2 18265346009809590866 21501502 16 18191313675618591779 22344851 12 14741892558329562593 2334 1 18338241453114077295 23419403 2 18049685681839860497 241688 4 17972886860334372906 2748010 2 18266466407773591678 5084963 1 17916046670486460176 54276843 12 18198085718347920492 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 362.94 3.09 2.73 2.18 0.4 0.12 -0.14 0.1 0.01 -0.23 0.13 -0.57 -0.32 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 702.611 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 219.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.29 10 0.43 11 0.29 12 0.58 13 0.58 14 -0.28 17 -0.3 2 -0.29 25 0.15 26 0.15 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 0.29 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 3 9 15 16 hydrophobe 7 8 9 10 11 12 13 14 rings 17 3 0 3 0 0 0 0 1 1