6909 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 8 8 8 7 7 7 6 6 6 1 2 3 4 5 6 7 7 8 8 9 9 7 8 9 10 11 12 10 11 10 12 11 12 1 1 1 2 2 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 2.2122 -2.9856 0.7736 -0.6702 2.587 -1.9168 0.9679 -1.3065 0.3385 -0.3624 1.3985 -1.0362 2.1703 0.8305 -3.001 2.6002 -0.7197 -1.8806 0.9497 0.3634 -1.313 1.4057 -0.3889 -1.0166 0 0.0007 -0.0005 -0.0009 -0.0001 -0.0008 0.0004 0.0002 0.0006 -0.0003 0.0005 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001AFD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.1282 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 10967382 1 18338516335300118817 13140716 1 18410855485897966042 16945 1 17762338423757123396 193761 8 17762056944480242150 21040471 1 18194682798426637952 2334 1 18266458900154810370 23526114 1 18338797939109952775 23552423 10 18334294318160752494 241688 4 18410575123317784947 2748010 2 18338238283391179215 66348 1 18338516455538032642 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.01 3.27 3.27 0.58 0.2 1.21 0 -1.21 0 -0.2 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 423.678 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 135.1 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 12 1 -0.06 10 0.69 11 0.69 12 0.69 2 -0.06 3 -0.06 4 -0.57 5 -0.57 6 -0.57 7 -0.06 8 -0.06 9 -0.06 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 4 acceptor 1 5 acceptor 1 6 acceptor 6 7 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 1