11359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 10 10 11 4 11 5 18 19 4 6 7 5 8 9 12 10 13 9 14 15 11 16 17 1 2 1 1 1 2 1 1 1 2 2 1 2 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 -1.006 1.6498 -0.3317 -0.0363 1.302 0.7057 -1.6788 2.3336 2.0355 -2.6802 -2.2936 0.4832 -1.9551 3.374 2.8342 -3.7267 -3.0324 2.6222 0.9208 -1.4031 -2.2265 0.9105 -0.4689 -0.8521 1.8583 1.2967 0.0901 1.4471 0.3364 -0.9885 2.9231 2.3486 -0.2252 2.1825 0.6173 -1.7832 -2.504 -2.9275 0 0.0001 0 -0.0001 0 0.0001 0 -0.0001 0 0 0 0.0001 0 0 0.0001 0.0001 0 -0.0005 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002C5F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.7012 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 12423570 1 17967813846786083188 12524768 44 18339081488687892055 12897270 3 18338234972055913485 16945 1 18410575106227755077 17990270 104 18410292484442015930 18185500 45 18411418401502198022 193761 8 15456213329818616737 19973954 147 18410858737383471929 20201158 50 18409443691614520431 21040471 1 17906172111366280036 23402655 69 18341035364565189949 23463225 33 18334569153550670248 23552423 10 18335424581622492631 241688 4 17977948977625063720 2748010 2 18194398888066190677 5084963 1 17986400103142630848 528886 8 18267017434903086976 63268167 104 18410858715871829313 66348 1 18411420570455420781 7364860 26 18343863295127790002 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 216.41 3.45 2.05 0.6 0.82 0.33 0 0.01 0 -0.64 0 0 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 477.325 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 115.9 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 18 1 -0.62 10 -0.15 11 0.16 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.4 19 0.4 2 -0.9 4 0.31 5 0.1 6 -0.15 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 5 1 1 acceptor 1 2 cation 1 2 donor 6 1 3 4 7 10 11 rings 6 3 4 5 6 8 9 rings 11 0 0 0 0 0 0 0 1 1