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-1.877 -0.2265 2.7607 1.8075 -1.7432 -2.2446 2.2051 3.0706 -0.6673 -0.2212 1.4654 0.9812 1.3804 1.4161 -0.1891 0.1 2.1918 -0.0154 0.4072 -1.1547 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033D11A100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 68.5846 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.741 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894908577055157864 11315181 36 17704071829064695383 11524674 6 17821730563937401419 11646440 116 18408327704940733129 11796584 16 15936407853575812713 11963148 33 17894625980744636243 11991303 11 12679172851912910269 12166972 35 18342738546209379801 12236239 1 17988923392735391975 12516196 113 18333731329858710645 12596602 18 17703793635079119299 13533116 47 18342735205046303850 13668630 136 16805326586975533139 13782708 43 18263364690252334742 13862211 1 18334855004540055391 14251764 18 17917992797572680272 14341114 328 17346605170418683305 14849402 71 17916023645204548425 15183329 4 17275106141209354155 15461852 350 16343698842985459909 1577012 14 17489871544102438809 17980427 23 17346322631076475637 18222031 100 17967810552830835068 21130935 74 18341893013256988275 21150785 3 14345802642935642526 21267235 1 18336828598791426678 23081809 10 17846776325640269623 23522609 53 18058471921986461321 23559900 14 15792016740180155205 23569943 247 18266456495058781387 23845131 108 17405153919711870769 3004659 81 16081091488857169119 34797466 226 16225772930064600038 3633792 109 18201427074930876997 3663271 9 17775565355513771507 392239 28 17846506924180969745 4073 2 18267581484790590434 4340502 62 15769776840569038126 465052 167 17675927607651836288 5104073 3 18337384921336017128 5265222 85 15430334562785783731 59755656 215 17603866667566068067 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 507.27 19.37 2.05 1.4 8.61 0.12 0.57 6.52 5.09 -3.33 -0.2 2.07 -0.09 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1073.714 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 281.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 38 61 40 46 55 4 56 36 58 51 74 19 47 28 30 57 76 66 8 65 13 31 67 69 73 7 72 9 48 60 17 52 25 23 41 12 18 21 42 20 75 32 49 11 53 62 35 59 77 22 64 29 70 44 24 63 26 54 2 39 71 37 15 68 34 6 45 14 43 3 27 33 10 50 16 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.56 10 0.54 11 0.28 12 0.28 13 0.28 14 0.37 2 -0.68 22 0.28 23 0.11 24 0.23 25 0.41 26 0.04 27 0.47 3 -0.68 4 -0.68 49 0.4 5 0.05 50 0.15 51 0.4 52 0.4 53 0.4 54 0.15 6 -0.87 7 -0.57 8 -0.57 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 cation 1 6 donor 3 5 7 26 cation 3 5 8 23 cation 3 8 9 27 cation 5 1 10 11 12 13 rings 5 5 7 23 24 26 rings 6 8 9 23 24 25 27 rings 27 4 4 0 0 0 0 0 1 3