1188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 11 9 10 8 10 12 7 11 13 9 10 14 8 11 8 9 15 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.209 -2.9954 -0.7173 2.0788 -1.5971 1.7283 0.7253 0.5448 -0.3471 -1.8502 2.6388 -0.8041 2.5785 -2.4147 3.7098 -2.6604 1.0526 1.416 -0.6662 -0.7967 1.5418 -0.4947 0.8645 -1.4413 0.5965 0.5879 2.4268 -1.5458 -1.4004 0.7326 0.0001 0.0006 -0.0001 0.0003 -0.0003 -0.0001 -0.0002 -0.0003 0 -0.0002 0.0003 0.0001 0.0006 -0.0002 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000004A400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.8107 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18338232644246962159 14325111 11 18410575084816339041 16945 1 18266459797897927269 18185500 45 17258781949701417974 193761 8 17762056940380661541 20871998 184 17984147229555778558 21040471 1 18410574032549182628 23235685 24 18411413990565796109 23402655 69 18196356049752128229 23552423 10 17972316484820333444 23559900 14 18270974526978247404 241688 4 16969705482093019035 2748010 2 18410015454782707055 5084963 1 18130785624928699233 528886 8 18410851040675568033 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.71 3.27 2.02 0.56 0.22 1.11 0 -1.33 0 0.32 0 -0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 429.267 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 105 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 15 1 -0.57 10 0.69 11 0.04 12 0.37 13 0.27 14 0.37 15 0.15 2 -0.57 3 -0.49 4 0.03 5 -0.49 6 -0.57 7 -0.24 8 0.29 9 0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 3 4 6 11 cation 5 4 6 7 8 11 rings 6 3 5 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 15