61172 1 2 3 4 5 6 7 8 9 8 8 8 8 7 7 6 1 1 1 -1 2 -1 5 1 6 1 1 2 3 4 5 6 7 7 5 6 5 6 7 7 8 9 1 1 2 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 1.6276 -1.628 1.6673 -1.6667 1.1943 -1.1945 0 -0.0001 0.0001 1.11 1.1098 -1.0925 -1.0927 -0.002 -0.0022 -0.0305 0.8554 -0.9537 -0.263 -0.2629 -0.2805 -0.2807 0.0645 0.0646 0.9579 1.5967 1.5414 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EEF400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.542 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 16008748008879430200 20096714 4 18114179675160775433 21040471 1 18194392304097720593 24536 1 18338499898512985581 29004967 10 18120100734386766291 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 110.62 2.37 1.17 0.73 0 0.02 0.18 -0.02 -0.44 0 -0.19 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 204.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 69.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 8 7 5 2 3 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.52 2 -0.52 3 -0.52 4 -0.52 5 0.8 6 0.8 7 0.48 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 6 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 7 0 0 0 0 0 0 0 1 3