87110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 9 10 9 4 8 11 4 5 6 7 8 12 9 13 10 14 15 10 16 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -3.4906 2.1425 0.5179 0.7747 1.7783 -0.8207 -0.2446 2.7576 -1.8506 -1.5646 2.6223 1.9515 -1.0425 -0.0228 3.836 -2.37 -0.7001 0.8492 -0.68 0.6928 -1.3405 -1.1196 1.6517 -0.374 -0.1718 1.1921 1.7386 -2.4079 -2.1835 2.7137 -0.4478 1.9236 -0.0008 -0.0004 0.0002 0 0.0002 0.0002 -0.0001 -0.0002 0.0006 0.0004 -0.0007 0.0004 -0.0001 -0.0003 -0.0004 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001544600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.0266 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.389 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18343587364927588711 10857977 72 18411408518835236729 11206711 2 18335704888410401141 12032990 46 18410863156794348543 12897270 3 18409728443550953839 14325111 11 18410575067683799713 16945 1 18410575119043922788 18185500 45 18339641247380314206 193761 8 17762338011725248999 20201158 50 18334856134380256603 21040471 1 17906170651072066176 23402655 69 18267567037148231325 23552423 10 18188778232043856110 241688 4 18264490593973850032 2748010 2 18339358539732139477 29004967 10 18335706065168025978 369184 2 18410570643672182672 5084963 1 18271525312344193130 528886 8 18339920527613009858 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 202.68 4.16 1.57 0.61 1.44 0.3 0 -1.1 0 0.02 0 0.03 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 437.149 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113.9 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 15 1 -0.18 10 -0.15 11 0.27 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 0.03 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.3 9 0.18 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 2 cation 1 2 donor 5 2 3 4 5 8 rings 6 3 4 6 7 9 10 rings 10 0 0 0 0 0 0 0 1 1