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18041293153095273027 10299344 5 18333453127626370199 10411042 1 18338798910674817024 11297750 10 18338786841485295824 11456790 92 17988936574385708611 11524674 6 17203605991404802695 11672396 167 18341604954586309535 117089 54 17983021046968052558 11719270 70 18060138725943086471 12107183 9 18272088309917327303 12166972 35 18187087247748428876 12539745 222 17559958706757710194 12592606 108 18413386549477179607 12616971 3 17917142905750450701 13248334 5 18266741475388058160 13533116 47 18339923817542257808 13673619 4 18186801365860796933 13685833 64 18411138022180303082 13782708 43 18186794807978829719 13885169 127 18336546023986232717 14068700 675 18272934890789024048 14117953 113 18202285779609689383 14216079 64 18412545383910182582 15183329 4 18408040689435144067 15419008 47 17894905218353907525 15439362 3 18191588773197219612 15840311 113 18188208814819344357 15927050 60 17909829079035845750 16090146 7 16081949052324355659 19301679 30 18126284143538682350 19841028 212 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24.09 3.49 0.72 26.6 2.54 -0.02 -18.59 1.29 -5.81 -0.48 -0.08 0.09 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1246.021 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 298.5 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 10 5 11 4 8 13 9 6 3 12 7 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.34 10 -0.62 11 -0.33 12 0.23 13 -0.15 14 0.29 15 0.05 16 1.2 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.43 21 0.16 22 -0.15 23 0.09 24 0.54 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.59 6 -0.71 7 -0.31 8 -0.55 9 -0.31 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 10 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 3 5 7 14 cation 5 5 6 11 12 13 rings 6 10 15 18 21 22 25 rings 6 23 26 27 28 29 30 rings 6 7 9 14 17 19 20 rings 30 0 0 0 0 0 0 0 1 3