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18341065021161420214 13140716 1 17976555110382241850 14068700 675 18272640269233774925 14251757 5 18409448107094205919 14347329 18 17314762201861867103 14400156 96 15300607858992415371 14464042 87 18409731759281855287 14466204 15 17115786073031837896 14787075 74 18341898489181801340 14790565 3 18262527996051780214 14866123 147 18264213500555293514 14931854 50 18337377276410047767 15420108 30 17830733154385557048 15775530 1 17109888292745064330 16752209 62 18410857646720430178 17138139 8 18126818587587756685 20642791 105 18262222327751268136 20642791 35 18269552900105627001 20775438 99 16832025190821507479 21236236 1 18341055133713882596 23536364 44 18411417315276412487 23559900 14 18195250147043852900 25147074 1 18041847212766167874 283562 15 18335708299163267882 3493558 16 17391082803911940660 392239 28 18272081643980190176 469060 322 17822301171147247317 5171179 24 17988354983225027208 59755656 520 18264502680808269788 6287921 2 17045146290774066897 6438718 38 17917433069398462967 7097593 13 16108681169214330632 7226269 152 18263927799098115670 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 600.42 9.69 5.43 1.67 3.65 0.73 -0.32 -1.43 -4.84 -4.36 2.61 -0.61 0.75 -2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1260.935 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 341 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 18 23 21 33 20 30 32 25 14 27 12 22 31 11 17 29 24 15 10 3 16 7 26 9 5 13 28 19 2 6 8 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.2 11 0.5 12 0.37 15 0.1 16 0.1 17 0.1 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.3 3 -1.01 4 -0.57 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.37 6 0.5 7 0.5 8 0.5 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 cation 1 30 hydrophobe 1 4 cation 1 5 donor 5 3 6 7 9 10 rings 6 1 4 15 16 17 18 rings 6 15 17 19 21 22 25 rings 6 16 18 20 23 24 26 rings 30 1 0 1 0 0 0 0 1 2