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0436364200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.1706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.854 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186800309715748664 10165383 225 18343020017507820568 10319926 262 17750778971011063800 10554248 39 15696878013120920349 106641 1 18040716999730841953 10835480 77 18337103455023373117 11181472 205 16986606256830710873 12236239 1 16487252171037543966 12403259 415 18336544915573577222 12516196 113 18334579032086370197 12596602 18 17561085800364779995 12616971 3 17489013869382997102 12670543 26 11167947952363813049 12730499 353 18342177739650198262 12838862 33 17749379366208645211 13073987 5 17750228123901065865 13533116 47 18059576836687915363 13540713 4 17972310720562779239 13631057 29 17702085071177159583 13955234 65 18201153240285059394 14170010 4 18408327679112848413 14251757 52 16487259859176944305 14251764 75 18050286170462726016 14461889 52 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4340502 62 18343865519889408846 445580 126 17917981794620745176 5104073 3 18189048690244804248 5283156 175 13984660339800715233 542803 24 16702300148197362545 59682541 35 18260548973727027961 59682541 52 16343157883206779908 621550 34 18337670806748326894 6438161 24 11383842532925797404 7399639 24 18335698287040554862 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 488.69 17.97 2.07 1.32 11.85 1.2 0.01 -7.08 8.04 -2.55 -0.6 -0.16 -0.43 1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1053.069 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 275.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 24 39 23 19 44 30 43 5 46 34 47 15 20 31 35 27 22 49 14 1 36 26 25 13 3 42 37 9 4 38 21 32 8 10 29 48 40 45 18 28 6 41 12 33 7 17 16 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.57 10 -0.15 14 -0.3 15 -0.15 16 0.23 17 0.26 18 0.26 19 -0.15 2 -0.85 20 -0.15 21 0.09 22 -0.15 23 0.42 24 0.06 26 0.4 27 0.15 3 0.05 37 0.15 4 0.05 41 0.15 45 0.15 46 0.15 5 -0.57 6 0.37 7 0.08 8 -0.15 9 0.19 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 cation 1 2 donor 1 25 hydrophobe 1 3 cation 3 4 5 9 cation 4 6 11 12 13 hydrophobe 5 3 7 8 10 14 rings 5 4 5 9 15 16 rings 6 15 16 19 20 21 22 rings 25 0 0 0 0 0 0 0 1 2