1123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 8 7 6 6 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 2 3 4 6 14 7 12 13 7 8 9 10 11 1 2 2 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.0051 1.8821 1.1465 1.2613 -3.0095 -0.5919 -1.6936 -0.6598 -0.6527 -1.6083 -1.6019 -3.7281 -3.1192 1.8365 -0.1135 1.2404 -0.9745 -0.6011 0.219 0.6381 -0.4084 1.3111 1.2314 -1.0765 -1.03 -0.5027 0.7747 1.6189 0.0174 -0.2242 -1.1426 1.3605 -0.0003 -0.0192 0.0082 0.842 -0.9381 -0.856 0.9055 -0.0366 -0.8476 -1.1335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000046300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.1436 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.5 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14390081 3 18261393381756884605 20096714 4 18337390572958986148 21040471 1 17560511910485837271 23552449 11 18114733859006642547 24536 1 18200870678095378269 29004967 10 18060423512328213827 5460574 1 9583525313055145525 5943 1 14061229483075847746 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 125.32 3.18 1.01 0.95 2.47 0.12 -0.11 0.32 0 -0.43 0.1 -0.47 -0.28 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 215.631 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 83.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 10 1 1.38 12 0.36 13 0.36 14 0.5 2 -0.68 3 -0.65 4 -0.65 5 -0.99 6 0.11 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 4 1 2 3 4 anion 7 0 0 0 0 0 0 0 1 1