7866 1 2 3 4 5 6 7 8 9 10 11 12 13 16 8 8 8 8 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 6 6 6 7 7 2 4 5 6 12 7 13 7 8 9 10 11 1 2 2 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.8077 -2.0753 2.2003 -0.9524 -0.5898 0.4433 1.7817 0.5086 0.1203 2.5404 1.72 -2.3546 3.06 -0.1345 0.5026 -0.6529 0.165 -1.4899 0.9105 0.6991 0.671 1.9486 1.3439 0.9316 1.4022 -0.7317 0.0972 -0.7073 -0.0393 1.5097 -0.3739 -0.5833 0.097 -1.6495 -0.4616 -0.3572 1.165 -0.4155 0.408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001EBA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.0791 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18113894918802625148 20096714 4 17968087638145130181 21040471 1 18408599270910784196 24536 1 17417269734795429268 29004967 10 17822020847306005288 5943 1 16308725571921264747 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 124.43 2.49 1.13 0.97 0.73 0.2 -0.35 -0.09 0.14 0.03 0.23 -0.36 -0.02 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 215.804 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 82.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 1.38 12 0.5 13 0.4 2 -0.68 3 -0.68 4 -0.65 5 -0.65 6 0.11 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 4 1 2 4 5 anion 7 0 0 0 0 0 0 0 1 1