7725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 8 9 9 3 4 8 6 10 7 11 6 7 9 12 13 14 15 16 17 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -3.223 1.7832 1.2349 0.9467 -0.9867 -0.1501 -0.4383 3.264 -2.4306 1.8762 1.3622 -0.5623 -1.0707 3.5516 3.7635 3.6342 -2.8045 -0.5381 -0.0985 1.1841 -1.2146 0.2343 1.3505 -1.0482 -0.2773 0.408 2.0614 -2.2189 2.3563 -1.9322 -1.1924 0.5555 -0.3348 1.446 0.0004 -0.0005 -0.0003 -0.0005 -0.0004 -0.0003 -0.0005 0.0013 0.0008 0.0019 0.0016 0.0006 0.0002 -0.5274 -0.5053 1.0297 0.0016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E2D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.6651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18412546509027518538 10857977 72 18410845560260232297 11062470 55 16298387950543233879 12032990 46 18411427193495769582 12897270 3 18409728422102491125 14325111 11 18410855468739351296 16945 1 18410575076141722596 193761 8 17690279734724068070 21040471 1 18266460008340918180 21293036 1 18335990830490592596 23235685 24 18410852161809582276 23402655 69 18194945363464601117 23552423 10 17972887960073152462 2748010 2 18122064470638264110 29004967 10 18408326561993888697 5084963 1 18412545413811007585 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.35 4.13 1.33 0.61 0.54 0.12 0 -0.53 0 -0.11 0 -0.03 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 371.526 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103.7 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 -0.57 10 0.15 11 0.15 12 0.15 13 0.15 17 0.06 2 -0.14 3 -0.15 4 -0.15 5 0.09 6 -0.15 7 -0.15 8 0.14 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 6 2 3 4 5 6 7 rings 9 0 0 0 0 0 0 0 1 1