71208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 12 6 21 5 12 4 5 8 7 10 6 9 9 13 11 14 15 16 17 18 12 19 20 1 1 1 2 2 1 1 1 1 2 1 2 1 2 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 15 16 17 18 19 20 21 -0.7757 1.5049 0.158 -1.1187 0.2968 -0.8613 -2.2601 1.3235 -2.1308 -1.3115 2.5698 2.6051 -3.2544 1.2914 -3.0259 -2.3721 -0.8663 -0.8646 3.4814 3.5508 -1.6725 2.83 1.2876 -0.7107 -1.2976 0.6931 1.4657 -0.5009 -1.4888 0.8824 -2.782 -0.8792 0.5005 -0.939 -2.575 1.4989 -3.0575 -3.2267 -3.2296 -1.4652 1.0325 3.2063 -0.0013 0 0.0003 0.0006 0.0001 0.0003 0.0007 0.0002 0.0005 -0.0016 0.0001 0 0.0004 0.0003 0.0002 -0.0009 -0.8979 0.8924 0.0001 -0.0001 -0.0014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001162800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.3138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.329 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410855507409809763 12423570 1 15591289085115780399 12524768 44 18342182180071246063 16945 1 18410855438848575590 193761 8 15888840051422070982 20871998 184 18200878473308358327 21040471 1 18194683657567614816 2334 1 18050286161191263522 23402539 116 18271511057638115607 23552423 10 18188772889151915278 23559900 14 18271251526566958262 241688 4 18266457787779464547 2748010 2 18196089073808989654 5084963 1 17986665970102686323 528886 8 18411695529972200163 66348 1 18410575058898614862 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.1 3.28 2.67 0.6 1.27 0.05 0 -0.31 0 -1.09 0 -0.01 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 519.905 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 128 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 -0.53 10 0.14 11 -0.15 12 0.16 13 0.15 14 0.15 15 0.15 19 0.15 2 -0.62 20 0.15 21 0.45 4 -0.14 5 0.31 6 0.08 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 donor 1 2 acceptor 6 2 3 5 8 11 12 rings 6 3 4 5 6 7 9 rings 12 0 0 0 0 0 0 0 1 3