8449 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 8 6 6 6 6 6 6 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 8 8 5 9 4 13 5 6 7 8 10 9 11 9 12 1 1 1 1 2 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 1.9826 -3.2134 2.4523 1.1437 0.783 0.1571 -0.5642 -1.1902 -1.5508 0.4228 -0.847 -1.9482 2.5015 -1.9714 -0.552 0.9973 0.6156 -0.7317 1.6017 -1.0931 1.2405 -0.107 2.6555 -2.1437 2.0196 1.9687 0.0004 0.0006 -0.0001 0.0003 -0.0003 0.0003 -0.0005 -0.0002 -0.0005 0.0005 -0.0005 0 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000210100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.6727 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 12423570 1 8822823966793007745 14128692 85 18267592303596586926 161256 15 18411422773947743038 16945 1 18338799030190050789 18185500 45 18341327911176084015 193761 8 18194683670183783684 20645477 70 18411412904788714927 20871998 22 18198912400462788751 21040471 1 17618223248613928001 23235685 24 18264765630810349485 23402655 69 18340188727927373669 23552423 10 18261398780261542438 241688 4 18192432965565530304 2748010 2 18337948974483934437 29004967 10 18334299811555851521 5084963 1 18200589181570088747 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 183.09 3.53 1.9 0.62 1.44 0.03 0 1.08 0 -0.84 0 0.03 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 363.973 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 110.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.53 4 0.08 5 0.18 6 -0.15 7 -0.15 8 -0.15 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 1 3 donor 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 3