14101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 5 12 6 12 18 5 6 7 8 9 10 13 11 14 12 15 11 16 17 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.9143 -0.6437 -3.2707 0.4841 0.3181 -0.7115 1.7642 1.4356 -2.0102 2.8798 2.7161 -2.0476 1.9107 1.3177 -2.9085 3.8785 3.5874 -3.9749 -1.4112 2.6517 -1.2522 0.5751 -0.8085 1.4305 1.1342 -1.644 0.7299 0.2961 -1.0899 -0.6115 2.2105 -2.7241 1.3369 0.7233 -1.7385 -0.5812 0.0001 0.0007 -0.0003 -0.0003 -0.0001 -0.0005 -0.0003 0.0002 -0.0001 0.0001 0.0001 0.0004 -0.0005 0.0004 -0.0003 0.0001 0.0004 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000371500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.4 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18194682794004920710 11206711 2 18337113358652955212 12032990 46 18410300241195429811 12423570 1 17917425389454008678 12897270 3 18410572864307418294 13380535 76 17908134387381762085 14325111 11 18410855456049621732 161256 15 18341611542384717200 16945 1 18266741268637692902 193761 8 17978510836588336647 19973954 147 18339081458765389838 20201158 50 18335136522535069011 20871998 184 18201998785499353863 21040471 1 17906171754973522336 21501502 16 18338239245785626312 2334 1 18410573998073282789 23463225 33 18409450292863099398 23552423 10 18260833665734209750 23559900 14 17478894884223348966 241688 4 18410012113314163633 2748010 2 18411133640954698813 5084963 1 18201156564103683418 528886 8 18411695504202298971 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 229.35 4.03 2.09 0.59 0.1 0.7 0 -1.2 0 0.43 0 -0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 503.603 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 122.5 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 18 1 -0.16 10 -0.15 11 -0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.45 2 -0.57 3 -0.53 4 0.09 5 0.08 6 0.47 7 -0.15 8 -0.15 9 -0.14 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 5 1 1 acceptor 1 2 acceptor 1 3 donor 6 1 4 5 6 9 12 rings 6 4 5 7 8 10 11 rings 12 0 0 0 0 0 0 0 1 3