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2.0442 -2.1906 -0.329 0.4327 0.8662 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051204100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.0205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.365 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265897965738913309 10411042 1 17906734700569452391 11014199 57 17836085572103883138 11488393 25 18338249158322752411 11578080 2 17024577885872961831 11963148 33 18335977684171894779 12156800 1 15866360188284549226 12160290 23 17541069388148252906 12173636 292 18194675097513405284 12422481 6 17834920158999656210 12592029 89 18410855460360394291 12788726 201 17546714319706033018 13140716 1 18194686101878786025 133893 2 18126869108686724619 13540713 4 18114465549265464469 13757389 114 17833847331438596206 138480 1 18122624955222682038 14028597 1 17774741804636141985 140371 6 17333088625044272983 14466204 15 18411410696647900312 14790565 3 18265619960104234973 14955137 171 18337378332824484594 15775530 1 17971787477920399083 15927050 60 18341332301097755022 18785283 64 18337106765852229882 19591789 44 18338796843898579932 20028762 73 18199463453820959199 20101258 96 17547302098654051858 20465049 17 18409739469317636454 21033648 29 18054789752371664193 21133410 230 17538330393452806514 22311459 1 18410293657928306989 23366157 5 18189338978742501063 23559900 14 18120930612652887639 249057 3 18336270158680559372 255183 451 18056480539346723911 3178227 256 18410583915253217497 3298306 158 18411702079902678934 3411729 13 18336827502788906155 350125 39 18337110167281932853 5104073 3 18266752286315517369 5265222 85 18265346182225747500 5385378 56 18341901753351145683 57527306 92 16081661075268384516 5776283 40 18266197178761622268 59755656 215 18408889525191142039 6138700 20 18340494361857844566 6679774 75 18261377971847406946 6700243 42 16610308679680441668 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.27 9.8 6.57 1.02 11.8 5.34 0.08 -5.52 0.58 -8.5 -0.46 -0.71 0.35 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1276.267 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 17 8 11 16 14 12 13 9 6 5 7 3 15 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 17 0.09 18 0.05 19 0.47 2 -0.36 20 0.09 21 0.08 22 0.03 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.45 51 0.45 6 -0.16 7 -0.57 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 20 21 23 24 27 28 rings 6 22 25 26 29 30 31 rings 6 6 17 18 19 20 21 rings 31 5 5 0 0 0 0 0 1 57