1175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 12 8 11 13 9 11 14 8 12 15 10 12 16 9 10 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.7342 3.679 -3.2538 1.4967 1.6749 -0.9486 -2.012 0.2471 0.3595 -0.8164 2.462 -2.1542 1.6882 2.0195 -0.956 -2.8728 -2.6384 0.3794 1.2735 1.3382 -0.9098 1.424 -0.6867 0.7814 -0.5472 -1.4164 0.283 0.7189 2.3322 -1.8617 2.439 -1.227 -0.0006 0 0.0009 -0.0005 0.0007 -0.0006 -0.0003 -0.0002 0.0003 0.0002 0.0002 -0.0002 -0.0011 0.001 -0.0006 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000049700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.2629 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13380535 76 18413386518900367750 14325111 11 18410856529617450369 15775835 57 18334014960465918129 16945 1 18338517559418493734 193761 8 17906172102723675873 20645476 183 17895778251918727206 20871998 184 18128542750120729087 21040471 1 18410573998041653761 23235685 24 18412257303157407693 23402539 116 18270950358337169783 23402655 69 18196918999726609525 23552423 10 17972033905915721388 23559900 14 18343305877878385588 241688 4 16465300086302627515 2748010 2 18337958874372963231 528886 8 18410849932668912241 53812653 166 18342172258796967264 6333449 129 18412542149688499584 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 209.42 4.17 1.9 0.56 1.4 1.03 0 -1.52 0 -0.85 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 459.746 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 110.2 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 16 1 -0.57 10 0.62 11 0.69 12 0.69 13 0.37 14 0.37 15 0.37 16 0.37 2 -0.57 3 -0.57 4 -0.54 5 -0.54 6 -0.54 7 -0.49 8 0.22 9 0.12 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 5 4 5 8 9 11 rings 6 6 7 8 9 10 12 rings 12 0 0 0 0 0 0 0 1 24