2788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 7 8 9 9 10 11 12 12 13 10 8 7 18 6 13 6 8 9 7 10 11 12 14 11 15 13 16 17 1 1 1 1 1 2 2 1 1 1 2 2 2 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 -4.0284 0.2055 -1.4227 1.2323 0.746 0.3408 -1.0241 -0.2119 2.1198 -1.9767 -1.5704 3.0408 2.549 2.5083 -2.3057 4.1067 3.2216 -2.3951 0.4021 -3.324 2.3236 1.7479 -0.6123 0.7388 1.0132 -1.6405 -0.8892 -0.0088 -1.3374 0.1485 1.438 -1.9036 -2.1391 -0.0469 2.2895 2.3482 -0.0011 -0.0009 -0.0002 -0.0001 0.0001 0.0001 0.0005 0.0006 0 0.0007 0.0008 -0.0002 -0.0003 0.0001 0.0007 -0.0004 -0.0005 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000AE400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.5459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.403 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410855443111959335 11132069 177 18343295994040078209 11471102 20 18410288078311920589 12423570 1 15970717787334190999 13140716 1 18410572928864056707 13380535 76 18409165506772831563 14251717 144 18411976949705030231 14325111 11 18410856598600658209 15309172 13 18411146848147926227 15442244 35 17692251833741557033 15775835 57 18409171038405696740 16945 1 18338797814709057255 18186145 218 18412826884803980957 193761 8 17834395618526688069 20510252 161 18272651220978646904 20645476 183 17896617260699699366 20645477 70 18265043653466797735 21501502 16 18194398025041469182 2334 1 18194683893780480963 23402539 116 18271232910949517638 23402655 69 18341037533650261893 23419403 2 15665264798531473865 23463225 33 18263077721769469618 23526114 1 17834678197341928303 23552423 10 18122065299588207175 23559900 14 18198913694387557772 241688 4 17257934788766361939 25 1 18335978688649727703 2748010 2 18265902526023386967 5084963 1 18131069307571282648 528886 8 18411414042295041571 53812653 166 18341890818095475497 7364860 26 18196652887035389903 81228 2 17760918945914615307 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 270.49 4.92 2.74 0.63 2.99 1.78 0 -1.73 0 -0.53 0 0.1 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 563.132 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.9 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 17 1 -0.08 10 0.08 11 -0.15 12 -0.15 13 0.16 14 0.15 15 0.15 16 0.15 17 0.15 18 0.45 2 -0.18 3 -0.53 4 -0.62 6 0.31 7 0.08 8 0.18 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 5 1 1 hydrophobe 1 3 donor 1 4 acceptor 6 4 5 6 9 12 13 rings 6 5 6 7 8 10 11 rings 13 0 0 0 0 0 0 0 1 3