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162 17603875511630925089 11578080 2 17344611868113674642 117089 54 17906173945798552242 11796584 16 16515694350620293266 12166972 35 18201720652213272297 12236239 1 17346875658842455975 12516196 113 18409449159023498759 12616971 3 17846773009946583845 13140716 1 18269260435441813930 13402501 40 18113903732260528907 13533116 47 18343022194322990864 13685833 64 18187652388298726995 13782708 43 17967819379474061515 13878862 14 18269816714435773164 13955234 65 18342451561184676226 14170010 4 18410292514474995528 14341114 176 18408608080157915313 14790565 3 17542513081966741148 14848160 23 18260550017862866899 15183329 4 14417853640246604099 15348495 7 18335424607856721803 15419008 47 17967248672525055813 15475509 35 17313649470509500298 15475509 84 17916870114866011568 17844677 252 18412268307333183397 19377110 9 17203336589612243835 1979834 28 18336263548077076404 20028762 73 18202281381458254758 20511986 3 18130212857255234207 21033648 29 18114167640899919141 21033650 10 16153990119518584909 21049683 271 18335145276833803844 21130935 74 18411142459235175587 21267235 1 18340208480455769150 21279426 13 18188484671440897877 21344244 78 17774992450464098488 21623969 137 18411138004583936702 21859007 373 17750217159229621221 22182313 1 18188469316969757676 22224240 67 18060693983968600862 23081809 10 17489869350033461801 23559900 14 18186802495896235149 239999 70 17967814964067910600 3004659 81 16370731434805449559 3178227 256 18412260632690758410 3383291 50 17313394478507196579 3411729 13 18263080071728744088 3421961 26 18410292493643678880 345986 75 17988074466405351130 3633792 109 18340199697231298197 4015057 19 18339354275673704713 4073 2 18041003998352065091 4340502 62 18343021137502514507 465052 167 18410295774962296110 5104073 3 18339642243992517273 513532 50 18113892771841191394 59755656 215 17458061539172238299 8988823 20 18343301461728585686 9995097 60 18335417954999748877 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 497.54 17.65 2.47 1.11 22.29 0.47 -0.17 -3.09 -3.67 -5.44 -0.33 0.65 0.3 1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1106.604 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 262.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 2 6 1 5 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.53 10 0.03 11 0.3 12 0.62 13 0.05 14 -0.15 15 -0.15 16 0.62 18 -0.15 19 -0.15 2 -0.57 20 0.25 21 -0.15 22 0.23 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.37 37 0.27 38 0.45 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 5 -0.49 6 0.03 7 -0.57 8 0.12 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 5 6 7 20 21 22 rings 6 21 22 23 24 25 26 rings 6 4 8 9 10 12 13 rings 6 8 9 14 15 18 19 rings 26 0 0 0 0 0 0 0 1 11