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40.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 16966604864052735194 10411042 1 18268149932264857007 10616163 171 18340209596545613038 10622 236 18261944172843020546 11036077 51 18194402178317276433 11045515 52 18188768474194833597 11135609 149 17839148017605378391 11578080 2 17560508607783062289 11991303 11 18116155472361293581 12107183 9 17831297203898228538 12516196 113 18267585904095582111 12553582 1 18198056082847153734 12788726 201 18335699468140866898 13004483 165 18342169016228566391 13052359 8 18267300928873467133 13140716 1 18343024406178914017 13540713 5 18261121738477207924 13583140 156 17488724702546990386 13631057 29 18338804511212080724 138480 1 16032958890162353057 13911852 28 18267020738324437343 13911987 19 17467088757327821788 13955234 65 17476643547901108347 14790565 3 18051982411471128633 14844126 61 18342166735416530339 14866123 147 18339079277302091227 15042514 8 18411703141150218233 15131766 46 16156566395421101468 15250474 111 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5104073 3 18342173337593134968 5309563 4 18195814187333827183 5364581 5 18198600230467683328 559249 180 18193834830470207698 5924683 9 18340762655088975346 59755656 520 18121772834091302165 6058803 2 18261967241444397516 70251023 43 18192150619232490267 7164475 11 18409169917867664428 77188 2 18267866279898327109 7970288 3 18267583683455682494 79837 15 17982739571331029889 9709674 26 18199191681153770918 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.69 11.34 5.31 0.94 12.26 2.04 -0.11 -12.15 -0.42 -6.88 0.93 -0.31 -0.38 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1066.91 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 8 17 4 13 7 10 9 2 12 6 16 3 5 11 14 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.36 10 0.41 11 0.27 13 0.31 14 0.62 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.28 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 3 cation 3 2 4 10 cation 3 4 5 14 cation 6 12 13 15 16 18 19 rings 6 17 20 21 22 23 24 rings 6 2 3 6 7 8 9 rings 6 4 5 10 12 13 14 rings 25 0 0 0 0 0 0 0 1 1