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77.2673 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.556 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18409740538674777465 10319926 262 18341045213004391810 10411042 1 18194970862506088719 10930396 42 18266433546989619840 1100329 8 18337684100363158509 11049842 53 17975161780384859334 11056379 131 18338250309732274558 11135609 187 18047181957264309517 11552529 35 18335411413822813062 12035758 1 18340787987412866097 12107183 9 17902786367678578514 12523318 42 18410575089237712202 12553582 1 18123211231623731199 12596602 18 17894906365447687392 12788726 201 18117296923906754126 12930653 34 18340770343017528246 13140716 1 18267605644614321449 13402501 40 18060134302242594840 13583140 156 17989202642840045366 138480 1 16391560235458601719 14081887 123 18411702084086837059 14178342 30 18335423439636192750 14565420 104 17552092697151124361 14844126 61 18335420205367738851 15042514 8 18409174337462728599 15230672 131 17975705987660747750 15326921 28 17901930960280368748 15927050 60 18051981320881140839 15950262 2 15336617539427403219 17780758 139 18334006220603064134 17844677 252 18410579505049817136 17980427 26 17475503985366044765 20600515 1 18127994068570514495 20642791 105 18187087265555844061 20642791 13 18200881678277101285 21033648 29 18121220866206141988 21650355 55 18338239374835189863 22122407 14 15985112924245810019 22956985 138 17399510616093582779 23522609 53 17750256742102031820 23557571 272 18272101478276189292 23559900 14 18125742105437420134 23845131 108 17905900175934427545 25147074 1 17750249131002953108 283562 15 18268989796420106293 3178227 256 18264229023236274067 3383291 50 18409450323767342475 3882209 13 17335598187258093662 4073 2 18411981331083576298 4409770 3 18261100873420420197 508706 21 18342732988553158496 5364581 5 18199175377811941128 6004065 56 18053376888894732119 653340 110 18410856542893151682 7288768 16 17629497301785808017 9981440 41 18119538639538142385 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.26 12.84 5.39 1.11 28.97 0.8 0.07 0.94 -4.49 -9.39 -1.09 1.22 0.05 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1054.681 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 32 22 29 21 3 31 35 15 18 19 20 17 2 24 10 13 4 6 33 26 30 14 28 7 5 16 11 12 34 23 9 27 8 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.18 10 0.27 12 0.37 13 0.27 14 0.1 15 0.1 16 0.1 17 0.1 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 3 -0.81 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 0.27 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 cation 1 4 cation 1 5 cation 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings 6 2 5 14 15 16 17 rings 6 3 4 6 7 9 10 rings 25 0 0 0 0 0 0 0 1 1