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0.9466 -1.0874 0.5021 -1.9638 0.4381 0.397 -2.0021 -1.259 -0.2331 -1.2483 2.3545 -0.4219 2.2013 -1.4078 1.4124 2.7433 -1.8607 1.7074 -1.0333 1.563 -2.0581 0.7774 -2.5988 -2.1198 -2.3078 0.0518 1.3173 0.7504 -0.0519 1.1603 0.882 -2.4955 -2.1146 -2.532 -1.4673 -0.6678 -2.2283 0.8494 -0.7154 -0.5876 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000109D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.1831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17255681894723830298 10411042 1 18193839481667088570 10721379 63 17474124566419020839 10815517 723 18271534165200185763 11101153 10 18120382205949990924 11297750 10 18129088095535603872 11386260 185 17836060640832256055 11477941 20 18121526762978327916 11488393 25 17038107775689791258 11578080 2 17416964109085771456 11763715 3 18119550948803318236 11991303 11 18267033764669394694 12730499 353 17690005531428664161 12788726 201 18334287660808749171 13540713 4 17988916791761145776 13590594 115 18264214789102861747 13681431 1 17834675276616162347 13690498 29 18270982227448336342 13757389 114 18336845099211986804 13899415 180 18125431166695479358 13955234 65 9649305829296091101 140371 6 17545317935405796921 14508225 48 18267581505874659942 14556957 393 17972060260225492932 14675019 173 18193286406476392811 15131766 46 15071481481625583286 15198563 99 18338521948922595892 15219462 58 17908378668595908794 15664445 248 17547308043062901988 15775530 1 18199732791199168072 15878777 1 12440032066014416826 15927050 60 18194117417838959506 16087824 20 18410013218291662545 17539 30 18411979186929395118 1813 80 17912099531365340446 18365409 1 18411132507769570949 19315092 285 13537652568905469222 20101258 96 18192169272138410664 20505436 4 17751653052748416480 21033648 29 18196367023103743896 21120745 212 18264505042576351220 21304303 282 17978475729562465710 21703447 108 18196638800423296554 21927370 108 18119821449949066946 23559900 14 17689142835623284731 23929065 36 18267562724636685976 24771750 20 17615703829493297158 24893989 43 16327014938780192245 255183 313 18269856254014996299 255183 451 17838625809163698119 3057174 1 17834111948658107484 3103668 31 18408598176569687383 3729539 64 17406572307444673006 376196 1 17465672186560454872 437795 70 18057017273230818439 4394409 98 17257684130982568806 4461854 278 18268449983861165145 44802255 64 17903953005218400606 46194498 28 17400617811961976407 5219985 13 17974012752063497660 5969126 39 18268708484577936134 6442390 28 18195524783915956017 6669772 16 17839179606715365286 6677587 24 15748600543229643143 6700243 42 17840066028162356750 77188 2 18049723219664149087 81228 2 18411696629610273041 9981440 41 17901111819421451152 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.99 9.24 8.62 1.55 19.69 4.7 -0.06 -3.84 -2.85 -19.39 -3.44 0.35 -0.77 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1239.67 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 0.1 17 0.1 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.37 25 0.37 26 0.37 27 0.37 28 0.37 29 0.37 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 0.71 6 -0.14 7 -0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 cation 1 3 cation 1 4 cation 6 6 9 12 15 18 21 rings 6 7 10 13 16 19 22 rings 6 8 11 14 17 20 23 rings 29 0 0 0 0 0 0 0 1 1