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2012.11.26 10190108 129 18053696623497170353 10906281 52 17560529524379431193 10930396 42 15960883343172879376 10940486 97 18115022047755754750 1100329 8 18335692905388211407 12156800 1 15304314093360464519 12422481 6 17392168773365322336 12553582 1 16819682111304150847 12788726 201 17845395360722272177 131258 38 16755539884548045155 13140716 1 18042400403783356581 14028597 1 18059574625544402761 140371 6 18201441428089503456 14790565 3 18410851053998631529 16090146 7 18337690658160748906 16945 1 18261656151770972828 19319366 153 18341604915888541711 20600515 1 18200310051756746161 20739085 24 18046642100468031251 21033648 29 18267560499258804496 23558518 356 17917436380497099424 23559900 14 18269545195736508432 3380486 77 18410298029429996125 340366 18 17968366952726807373 35225 105 17765763230795284817 463206 1 16458824620457401402 469060 322 18263654978702858313 7226269 152 18202555202760253233 81228 2 17559701527799426769 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 663.06 6.7 6.22 2.89 1.71 11.01 -1.07 -2.4 -0.49 -1.4 -2.5 -1.02 -4.39 -2.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1432.422 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 11 7 5 10 4 8 3 9 2 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.36 13 -0.14 14 0.27 15 0.27 16 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 23 0.31 24 0.08 25 -0.15 26 -0.15 27 0.41 28 -0.15 29 -0.15 3 -0.9 31 0.72 32 0.28 33 0.28 34 0.37 4 -0.62 46 0.36 49 0.15 5 -0.62 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.9 60 0.4 61 0.4 68 0.4 7 -0.87 8 0.14 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 30 hydrophobe 1 6 donor 1 7 donor 4 4 5 7 31 cation 4 9 12 17 22 hydrophobe 6 13 19 20 25 26 29 rings 6 16 18 21 23 24 28 rings 6 3 8 10 11 14 15 rings 6 4 5 18 23 27 31 rings 34 1 0 1 0 0 0 0 1 29