978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 17 10 5 15 16 6 7 10 8 9 8 11 9 12 13 14 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -2.6893 -2.8521 3.5031 -0.6965 2.0929 0.0183 -0.0167 1.413 1.378 -2.1506 -0.4926 -0.5336 1.9589 1.8968 3.9966 4.0219 -3.67 -1.1938 1.0734 -0.0257 0.0353 -0.0053 1.233 -1.1828 1.2127 -1.2032 0.0564 2.1924 -2.1384 2.1527 -2.1585 -0.9084 0.8424 -1.1685 -0.0007 -0.0003 -0.0005 0.0006 -0.0002 0.0003 0.0005 -0.0001 0.0002 0.0002 0.0002 0.0007 -0.0005 0.0001 -0.0002 -0.0002 -0.0015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003D200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.2725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18411408540283705922 12032990 46 18411990160803126918 12897270 3 18411417297711453285 12932764 1 17240475901353064661 14325111 11 18410574011121838400 16945 1 18410573942265179140 193761 8 17545884192774036324 20201158 50 18409165489413484303 21040471 1 18338517576714459424 23235685 24 18410288103817954088 23402655 69 18268695127293274453 23552423 10 18333452062073073487 2748010 2 18266739275741388036 29004967 10 18408608045528839954 5084963 1 18270964655966546417 528886 8 18411412886806414105 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 189.08 4.25 1.43 0.59 0.1 0.01 0 -0.01 0 0.15 0 -0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 397.822 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.4 16 0.4 17 0.5 2 -0.57 3 -0.9 4 0.09 5 0.1 6 -0.15 7 -0.15 8 -0.15 9 -0.15 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 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 10 anion 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 2