7224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 2 4 11 3 6 5 7 5 8 12 9 13 10 14 15 16 17 10 18 19 1 1 1 1 2 1 2 2 1 1 1 1 1 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 -1.2042 0.1151 0.127 -2.0242 -1.2297 1.2866 1.368 -3.4923 2.5056 2.548 -1.5181 -1.5837 1.2547 1.4156 -3.8289 -3.9833 -3.8292 3.4345 3.508 1.0559 0.6621 -0.7344 -0.0403 -1.1636 1.4275 -1.4019 0.1006 0.7435 -0.6493 2.0167 -2.1859 2.5119 -2.4871 0.6443 -0.878 0.6471 1.3082 -1.1588 0.0001 0.0001 0 0.0002 0.0001 0 -0.0001 -0.0003 -0.0001 0 0 -0.0001 0 -0.0001 -0.889 0.0011 0.8866 -0.0001 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001C3800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.2963 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.389 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18410288095354613717 12897270 3 18410856581167399678 14325111 11 18410855481972347841 16945 1 18410575080415616870 17844478 74 17967821539610229525 193761 8 17473826602756834048 20201158 50 18409448068070299962 20871998 22 17982453698497919766 21040471 1 18194402423161826752 23235685 24 18337104661307373996 23402655 69 18341037546350469517 23552423 10 18261673791301910142 2748010 2 18122345949830801294 29004967 10 18261116274508342746 369184 2 18410007745279519867 5084963 1 18272931591968829434 528886 8 18411414046521495514 53812653 166 18271801393211472696 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 200.81 4.22 1.44 0.61 2.04 0.03 0 -0.19 0 -0.51 0 -0.01 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 439.233 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 111.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 0.03 10 -0.15 11 0.27 12 0.15 13 0.15 14 0.15 18 0.15 19 0.15 2 -0.15 4 -0.33 5 -0.15 6 -0.15 7 -0.15 8 0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 5 1 2 3 4 5 rings 6 2 3 6 7 9 10 rings 10 0 0 0 0 0 0 0 1 1