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ncbi.nlm.nih.gov 2009.12.11 015EE97500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.1223 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.852 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339080497600577000 10119406 146 18269561537987207166 10254770 206 17471289553699228354 10411042 1 18123189275186742443 1100329 8 18338517547034985729 11062273 19 17545876027904225687 11227688 84 17328315052853831566 11297010 23 17397812493425996612 11578080 2 17344899935236976248 11763715 3 18047488986672873974 12107183 9 18046337540844471378 12553582 1 17981319303325224214 12788726 201 18335972138503374443 13052359 8 18411417302270255631 13140716 1 18269274732285551688 13540713 5 18186519909171568520 13590594 115 18121225531046475587 13690498 29 18199201749010676820 13757389 114 18264222343760925236 138480 1 16681473989297263275 13911987 19 18262502699185485653 140371 6 17471851875520580065 14508225 48 18196924698504048309 14790565 3 18122344579836766024 14844126 61 18341046410778262050 14866123 147 18410856590100959867 15042514 8 18339365261698848947 15131766 46 15649339743256694588 15250474 111 18261662711173127338 15439362 3 17909269083993459318 15927050 60 18266459811031742986 16087824 20 18411138040177499031 17539 30 18341325686335474142 1813 80 17768551716943105070 19301679 30 18338524135362843946 19427546 20 18408889572736404268 19591789 44 18195245507940901595 20101258 96 18266186221371375034 21033648 29 18197484152544995368 21120745 212 18193290791057772836 21133410 171 17402552802351439226 21478907 32 18194965368625446299 21703447 108 18125427868803577024 22311459 1 18411419496877432376 23366157 5 17255973264633991609 23536364 44 18192974110461048975 23559900 14 18271800242714385144 23929065 36 18268407170967898784 255183 313 18269858487667028475 283562 15 18270400461132758977 3091708 16 9128785999477780817 350125 39 18338518534519527777 3610482 184 17969524709355481318 38695281 34 18049157774303281792 4073 2 18410857656138663170 4409770 3 18409165507004621789 5104073 3 18340762741716257304 5171179 24 17843674714907340728 5309563 4 17979075216993526374 5486654 2 18411981326197908245 563151 97 18050277077784559973 59025328 239 16838218674836317879 59755656 520 18337668607861851052 6058803 2 18259423018961263648 6669772 16 18056481655668741558 6700243 42 17769696223053976036 70251023 43 17761490696425162627 77188 2 17978510063552044389 7970288 3 18124314076373709462 9981440 41 18120097186844364281 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.43 12.04 6.56 0.9 25.3 1.62 0.11 0.75 0.55 -13.97 0.57 -0.31 0.44 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1180.356 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.18 10 0.27 11 0.27 12 0.41 13 0.27 15 0.31 16 -0.15 17 0.62 18 -0.15 19 0.08 2 -0.36 20 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.28 28 0.28 3 -0.36 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.81 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 17 cation 6 14 15 16 18 19 20 rings 6 21 22 23 24 25 26 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 15 17 rings 28 0 0 0 0 0 0 0 1 1