7452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 -1 2 -1 5 1 6 1 1 2 3 4 5 6 7 7 8 8 9 10 10 11 11 12 5 6 5 6 7 8 9 10 9 11 13 12 14 12 15 16 1 1 2 2 1 1 2 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -3.5133 3.513 -2.4161 2.4166 -2.4382 2.4382 -1.2082 1.2078 -0.0004 -1.2078 1.208 0.0002 -0.0004 -2.1293 2.1295 0.0004 0.0446 0.0451 -1.8568 -1.8568 -0.6023 -0.6023 0.1075 0.107 -0.5903 1.5025 1.502 2.1997 -1.6778 2.0792 2.0785 3.2859 -0.0004 -0.0012 -0.0003 0.0005 -0.0001 -0.0002 0.0002 0.0005 0.0005 0 0.0003 0.0001 0.0004 -0.0002 0.0002 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.7222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18340754997093760456 14128692 85 18410298050740795556 161256 15 18410567426863490896 16945 1 18410575084663345253 17990270 104 18192428795373682419 20201158 50 18408321103022078459 20645477 70 18120646096919089455 20711985 365 18120935010187747822 20871998 184 18129940057621649828 20871998 22 18342749493764129206 21040471 1 17113819051024635429 23552423 10 18262801911828164109 241688 4 18408885105232165472 2748010 2 17905329885380132956 7364860 26 18126002903988204569 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 213.52 4.5 2.02 0.57 0 0.33 0 -1.94 0 0 0 0 0.05 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 450.591 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 120.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.52 10 -0.15 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.52 3 -0.52 4 -0.52 5 0.91 6 0.91 7 0.13 8 0.13 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 6 7 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 1