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-1.0934 0.0136 0.8859 -0.8918 0.2117 0.237 0.0217 0.2603 0.0819 -0.9342 -1.5425 -1.5263 0.005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0033AA0A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.6351 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18124878949685605777 10165383 225 18342736352245716056 10299344 5 18060137648158605731 10411042 1 17980483352998933718 10835480 77 18338794516839072237 10906281 52 18041580099621966292 11315181 36 17846500344839392697 11719270 70 18342736313084711890 12166972 35 18411139156199973185 12516196 113 18411418414588105672 12838862 33 18339908390256840914 13073987 5 18339364063524617569 13383665 225 17969240957761949644 13402501 40 18334857221333744256 13533116 47 18273214179711302523 1361 2 18410856555377074954 13685833 64 18260831501123648033 14117953 113 18408890642103919132 14170010 4 18408041831384865020 14251764 18 18412545422675443553 14251764 46 18334575754862819088 14394314 77 18272373058223451185 1454969 45 18409731785610555836 14856354 85 14273741768407279531 14933364 13 18410012130826517417 15183329 4 18410009927608255241 15419008 47 17385995187659409045 15439362 3 15721101594241927972 15461852 350 17632855361237679621 15849732 13 18408885152708661045 16120349 18 18412258475699674029 16992610 120 18265345070589100668 18365409 1 18129377283804878831 18608769 82 18336830896324792667 20465049 17 10664102250999642212 20771845 140 16415192335834290566 20771845 171 17749119864380170950 21033648 29 18129088095620181680 21267235 1 18260834795205457828 21298829 104 18413393120708232825 22224240 67 18272928349774955438 23559900 14 18338793545965590385 255183 451 17914060798739163862 3004659 81 18186518812837095952 3178227 256 18411416233393254168 335352 9 18261111902115649468 3383291 50 17749117725074767827 34797466 226 17703798006664736516 3633792 109 18271810081919581057 4073 2 18187369877765601467 4093350 32 17418097594490414054 4325135 7 18342455945787375671 4340502 62 18202282516008972036 59755656 215 18334295357521869035 6081469 158 17167857535722784246 99344 41 18412544306542914567 9962374 69 18262797501577226543 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.94 24.33 2.75 0.93 21.38 1.17 -0.11 -2.31 4 -3.03 -0.8 0.54 -0.06 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.602 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 22 29 21 16 26 5 11 9 4 20 13 28 23 27 2 6 17 12 24 19 3 14 18 8 10 25 15 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.14 17 -0.14 2 -0.38 21 0.81 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.5 28 0.54 29 0.28 3 -0.43 4 -0.57 47 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.37 6 -0.49 7 -0.49 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 4 16 18 19 20 hydrophobe 5 1 11 13 14 15 rings 6 17 22 23 24 25 26 rings 6 8 9 10 11 12 13 rings 29 0 0 0 0 0 0 0 1 11