5802 1 2 3 4 5 6 7 8 9 10 11 12 35 8 8 7 7 6 6 6 6 1 1 1 1 2 3 4 4 4 5 5 5 6 8 9 8 6 7 6 7 10 7 9 11 8 9 12 1 2 2 1 1 1 1 1 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -2.9741 -1.409 2.8865 0.7406 1.1082 -0.6437 1.6703 -1.1373 -0.2416 1.113 1.7212 -0.5288 0.7965 -1.8763 -0.1964 -1.0455 1.2636 -0.9157 -0.0031 0.4918 1.4852 -1.9909 2.0735 2.5305 0.0003 -0.0001 0.0004 -0.0002 -0.0001 0.0001 -0.0001 -0.0001 -0.0001 -0.0001 0 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016AA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.0353 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.488 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14325111 11 18410855421811352065 15310529 11 16660641813095150244 16714656 1 18409450245644943364 16945 1 18410573955113216229 18185500 45 18335700567757625458 193761 8 18050286174034155781 21040471 1 18410575054688128033 23235685 24 18340482275012556869 23402655 69 18051112724176033509 23552423 10 18116151262807623956 2748010 2 18267304424607295132 29004967 10 18188218593510304641 5084963 1 18130222645116404089 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 169.46 3.56 1.63 0.59 0.28 0.38 0 -0.51 0 0.38 0 0.09 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 336.209 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 102 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 -0.11 10 0.37 11 0.37 12 0.15 2 -0.57 3 -0.57 4 -0.49 5 -0.54 6 0.62 7 0.69 8 0.12 9 -0.04 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 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 6