12468680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 8 7 6 6 6 6 6 6 6 1 1 1 1 1 2 2 3 4 4 5 5 6 7 7 8 8 9 6 4 14 10 5 6 7 10 8 9 11 9 12 13 1 1 1 3 2 1 1 1 2 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -2.9504 0.0985 3.3385 -0.1773 0.8688 -1.4994 0.5927 -1.7754 -0.7294 2.2333 1.3964 -2.7993 -0.9443 -0.7434 1.448 2.0097 0.5322 0.672 -0.2507 0.2274 -1.618 -1.1398 -2.0626 0.1819 -2.3507 -1.5051 -3.1273 2.497 -0.0002 -0.0003 -0.0005 0.0007 0.0006 0.0002 0.0001 -0.0003 -0.0003 0 -0.0002 -0.0008 -0.0007 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BE41C800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.0241 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18338510962607307375 12423570 1 11129136888299715047 13380535 76 18339075991140445527 14325111 11 18410855438695575296 16945 1 18266459995424549671 193761 8 17906452482536441093 20871998 184 18127980899626200991 21040471 1 18410856533954537731 23235685 24 18410851023553766437 23402655 69 18196918995521248069 23552423 10 17612589338322102494 23559900 14 18343868810646494084 241688 4 16321466360339750827 2748010 2 18339371764121423911 5084963 1 17986957551237814171 528886 8 18411131411898379169 53812653 166 18342736308346379929 6333449 129 18413103987192715176 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 200.89 3.85 2.09 0.61 0.64 0.54 0 -1.99 0 -0.5 0 -0.07 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 408.092 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 119.7 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 14 1 -0.11 10 0.48 11 0.15 12 0.15 13 0.15 14 0.45 2 -0.53 3 -0.56 4 0.08 5 0.07 6 0.11 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 hydrophobe 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 3