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10190108 129 18051720779010399000 102385 1 17762064641557814448 10369192 42 18113910350889041270 1100329 8 18265906932907739944 11421498 54 18267313044638580169 11445158 3 17822583805707131885 11578080 2 16880761734657433445 12047536 79 17626137178062739137 12058002 1 17053919581857124344 12156800 1 16534875589107754343 13149001 5 18048578598564614660 133893 2 18048850156040657417 13911987 19 18260542325613259452 14955137 171 18340218439408853296 15274700 242 18337381661645489794 15361156 5 17846224414544583136 15849732 13 17917998261056501901 15927050 60 17904498642016551088 16112460 7 18194681694688536872 19311894 1 18270950328325678982 19319366 153 18272090435599078059 20775438 99 17187521441844329886 23558518 356 17983286324809374675 27425 322 18273495701648154580 3178227 256 18191046627774717321 3380486 77 17689381244861886496 469060 322 17749105655716102975 6009941 240 15051728682154780150 6691757 9 18193248954625348858 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 754.44 10.39 6.31 3.07 3.71 5.03 3.28 -4.11 -1.96 2.44 -1.97 -3.73 0.74 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1626.44 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 412.6 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 5 6 18 19 24 4 17 20 23 10 16 14 13 12 22 9 15 11 7 8 21 3 25 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 61 1 0.98 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.7 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.14 35 0.14 36 -0.15 37 -0.15 39 0.36 4 0.41 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.14 60 0.15 61 0.15 68 0.15 69 0.15 7 -0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 cation 1 3 donor 6 10 24 26 31 33 37 rings 6 6 11 13 17 19 21 rings 6 7 12 14 18 20 22 rings 6 8 15 16 27 28 29 rings 6 9 23 25 30 32 36 rings 37 1 1 0 0 0 0 0 1 1