65154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 11 8 10 13 9 10 14 8 12 15 11 12 12 16 17 9 11 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.6916 -0.7342 1.5301 1.6642 -0.9654 -2.0656 -3.2697 0.2593 0.3577 2.4729 -0.8443 -2.0967 1.7454 1.9883 -1.0111 -4.1682 -3.2738 0.3365 -2.596 1.337 -0.9094 1.4103 -0.7027 1.323 0.8168 -0.5182 0.2641 -1.3742 0.6127 2.3264 -1.8684 2.4222 0.8527 2.3371 0.0006 0.0007 -0.0001 -0.0003 0.0001 -0.0001 0.0005 -0.0002 -0.0004 -0.0001 -0.0005 -0.0001 0.0002 -0.0001 0.0001 0.0005 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE8200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.9104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13380535 76 18413105043839254558 14325111 11 18410856533901842177 15775835 57 18333733485478651481 16945 1 18338517555134088934 193761 8 17906172107029173189 20645476 183 17895778251908190694 20871998 184 18128542750110199071 21040471 1 18410856572551097697 23235685 24 18412257303162669453 23402539 116 18270951453559066031 23402655 69 18196918999737159037 23552423 10 17972033905905165388 23559900 14 18343587348549546948 241688 4 16393523962946436443 2748010 2 18338241440276654807 528886 8 18410849932668925233 53812653 166 18342172254480894456 6333449 129 18412542145356596036 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 210.31 4.23 1.87 0.56 1.4 0.95 0 -1.5 0 -0.83 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 462.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 111.1 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 17 1 -0.57 10 0.69 11 0.77 12 0.55 13 0.37 14 0.37 15 0.4 16 0.4 17 0.4 2 -0.57 3 -0.54 4 -0.54 5 -0.55 6 -0.66 7 -0.85 8 0.21 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 5 3 4 8 9 10 rings 6 5 6 8 9 11 12 rings 12 0 0 0 0 0 0 0 1 24