22645203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 8 7 6 6 6 6 6 6 6 1 1 1 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 6 5 14 10 5 6 10 7 8 9 11 9 12 13 1 1 1 3 2 1 1 1 2 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.3603 -0.2183 2.8948 0.3879 -0.5721 -0.0084 -1.9286 -1.3648 -2.3248 1.7739 -2.6883 -1.7002 -3.381 -1.0225 -2.7809 2.4805 0.8235 0.1511 1.163 -1.1862 0.8376 -1.5117 -0.4998 0.5229 1.6146 -2.5458 -0.753 3.0276 -0.0001 -0.0001 0 0.0001 0 0.0001 0.0001 0 0 0 0 0 -0.0001 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015989D300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.5246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 10331241409143798507 161256 15 18267597805249265487 16945 1 18338797922177996805 193761 8 18122624955174916935 20871998 184 17838062859389169782 21040471 1 18410856538270571553 23552423 10 18263369109414765286 241688 4 18121502358293201499 2748010 2 18337674096830197967 5084963 1 17771068486126443003 66348 1 18266455601741499794 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 206.88 3.22 2.69 0.63 1.3 0.91 0 -0.72 0 0.55 0 0.1 -0.08 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 412.95 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125 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 14 1 -0.08 10 0.48 11 0.15 12 0.15 13 0.15 14 0.45 2 -0.53 3 -0.56 4 0.07 5 0.08 6 0.08 7 -0.15 8 -0.15 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 hydrophobe 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 3