5473385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 11 9 8 10 13 7 11 8 11 9 10 10 15 16 8 9 12 14 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 7 3 8 9 12 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.217 -0.8555 2.1509 1.553 -1.5853 -3.1161 0.7426 0.4717 -0.2542 -1.841 2.517 0.6544 -1.123 3.5526 -3.2916 -3.9226 -2.8955 1.3526 -0.5078 1.6506 -0.9144 0.8776 -0.3231 1.0418 -1.3327 0.3754 0.6755 -0.2973 2.3018 0.8935 1.8759 0.2629 0.3646 0.0431 -0.2099 0.2915 -0.0346 0.0362 -0.5929 -0.0415 -0.0514 0.0066 0.1881 -1.6866 0.2867 0.4891 0.0671 0.0204 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053846900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.431 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18337669720095025607 12423570 1 10906020093450938702 13380535 76 18270113638520071382 14325111 11 18411981381768602589 16945 1 18338232644120237997 18185500 45 17546169597382273611 193761 8 17617661402577806629 20645476 183 17896620512306550950 20871998 184 17839469126012814278 21040471 1 18338239387324472276 23235685 24 18412259545093458436 23552423 10 17975426710740914782 23559900 14 18270132309666495996 241688 4 17185314236184993682 2748010 2 18337958990368735199 5084963 1 18202565111244205113 528862 383 18117269268438294483 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 205.32 3.17 2.42 0.65 0.81 2.02 -0.01 -1.48 0.12 -0.1 0.36 -0.07 0.07 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 433.105 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 118 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.38 10 0.55 11 0.6 13 0.4 14 0.06 15 0.4 16 0.4 2 -0.5 3 -0.7 4 -0.66 5 -0.66 6 -0.85 7 0.37 8 0.44 9 0.53 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 6 donor 3 3 4 11 cation 4 2 5 6 10 cation 5 3 4 7 8 11 rings 6 2 5 7 8 9 10 rings 11 1 0 1 0 0 0 0 1 11