66762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 8 9 10 10 10 7 9 8 9 6 17 18 7 19 20 6 7 8 11 12 13 10 14 15 16 2 1 1 2 1 1 1 1 1 1 1 1 2 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 18 19 20 1.1109 1.301 -3.0448 -1.0097 -0.8553 -2.3224 -0.2204 -0.0361 1.8009 3.2759 -2.7406 -2.5319 -0.4338 3.7701 3.5298 3.663 -2.8752 -2.6891 -1.4334 -1.689 -1.0615 1.336 0.5751 -2.1063 0.2837 0.4241 -0.93 1.3939 0.095 -0.01 -0.4213 1.3026 2.3966 -0.0864 -0.8944 0.8705 -0.2361 1.385 -2.3103 -2.1562 -0.0796 0.0722 -0.809 0.1089 0.2643 0.4576 0.0963 0.2433 -0.0811 -0.2729 1.0146 1.0803 0.3648 0.7001 -0.8656 -0.7952 -1.402 -1.3154 1.0096 -0.6452 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000104CA00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.6715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.582 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 9115279744634353112 14325111 11 18410295795861833617 14911166 2 18411984650238572244 15310529 11 16877942724303971672 16945 1 18411987948694314600 193761 8 17907299110584238480 21040471 1 18410857676347201856 21293036 1 18410573985204328829 23235685 24 18412825767853994952 23402655 69 18195231236477312181 23552423 10 18117281578130698892 2748010 2 18196939000687238184 29004967 10 18335149652176116649 5084963 1 18131067104290190945 528886 8 18411416172683359377 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 185.87 3.92 1.57 0.68 0.56 0.51 0.03 -0.54 0.72 -0.25 -0.09 -0.22 -0.06 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 379.614 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.62 10 0.14 13 0.15 17 0.36 18 0.36 19 0.4 2 -0.62 20 0.4 3 -0.99 4 -0.9 5 -0.14 6 0.41 7 0.41 8 0.16 9 0.48 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 6 1 3 cation 1 3 donor 1 4 donor 3 1 2 9 cation 3 1 4 7 cation 6 1 2 5 7 8 9 rings 10 0 0 0 0 0 0 0 1 3