54686436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 11 11 11 12 12 13 6 22 7 4 7 11 5 8 6 9 10 10 12 14 13 15 16 17 18 19 13 20 21 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 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 19 20 21 22 -0.0193 -3.3023 -1.0751 0.3109 0.6643 -0.4099 -2.0979 1.3299 2.026 -1.6912 -1.4318 2.6744 3.0221 1.1077 2.3317 -2.4892 -1.0318 -1.0341 -2.5168 3.447 4.0679 -0.8197 2.9974 -0.3768 -1.069 -0.6955 0.6703 1.676 -0.1209 -1.6666 1.0208 1.3035 -2.4856 -1.298 0.0444 -2.7298 2.0645 2.0393 -2.9564 -2.9688 -2.6241 -2.0612 0.336 3.5504 0.0386 -0.0465 0.0141 0.0196 0.007 0.0182 -0.0179 0.022 -0.0346 -0.0073 0.0249 -0.0023 -0.0358 0.0367 -0.0585 -0.0101 0.9282 -0.873 0.0276 -0.002 -0.0613 0.0385 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034272E400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.3944 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.32 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338799017157325922 11206711 2 18265337192289094892 12032990 46 18410300206888380515 12382932 28 18339920519234052522 12423570 1 17125659610276602198 12524768 44 18342462534103703462 13140716 1 18050567644689473881 14648413 74 18048033261982040753 16945 1 18410575106190695392 193761 8 17762337315771690023 20201158 50 18409164419855935758 20510252 161 18199746947247403256 20588541 1 18411984680044886630 20871998 184 18201154334746618598 21501502 16 18267026050971330088 2334 1 18050287269287603106 23402539 116 18270948077419450119 23463225 33 18408886222097326122 23552423 10 18261116227411434366 23559900 14 18342741776847075894 241688 4 18410573976598589608 2748010 2 18338234838985819317 2897 32 18192151490747016462 5084963 1 17986385594748438218 528886 8 18411695530162143218 53812653 166 18127126592239863688 66348 1 18411982498259399130 7364860 26 17981327003699964681 8809292 202 18334299781491580674 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 3.94 2.6 0.6 0.35 0.48 0 -0.88 -0.07 -0.54 0.04 0.03 -0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 543.666 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137.5 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 10 -0.14 11 0.3 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 2 -0.57 20 0.15 21 0.15 22 0.45 3 -0.48 4 0.12 5 0.03 6 0.05 7 0.62 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 3 4 5 6 7 10 rings 6 4 5 8 9 12 13 rings 13 0 0 0 0 0 0 0 1 3