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2011.09.13 0341E86D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.3168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17967541177525966574 10670039 82 16916802755074687848 10674148 151 18343308089776247084 11070050 100 17821727221508164323 11578080 2 17895771719742799450 12236239 1 18343302548745916399 12422481 6 18260263006763567693 12596602 18 18411703184432044931 12616971 3 18342444924806433175 12633257 1 17971445590449816418 12788726 201 16917077612065919393 13140716 1 18187635943017105066 13835254 42 17831305264962168986 13878862 14 18266999718348173037 14251764 75 18192433193642649004 14347332 77 7925919175475286687 146900 427 18334574629301760819 14790565 3 18202566159912726417 14840074 17 18334858359215910725 14848178 5 10881665932138544944 14849402 71 18335139774378959770 15142526 21 18337106869015568667 15238133 3 18201993378995494776 15475509 84 17831853560502012800 15840311 113 18341616980399129949 1813 80 9727363441064341898 19377110 9 18337394937500444119 19438510 23 18195519514397162368 20511986 3 18271513248535595293 20567600 247 11025808612906912449 20739085 24 18186522081644617340 21033648 29 18265614462772709552 21033650 10 14189036465359310075 21304303 94 10015572909283985317 21641784 216 15482401863342392811 22122407 14 18268723727316877537 23559900 14 17132121199536922814 249057 3 17775007843347831998 2838139 119 17846212306061046133 3178227 256 18115021910275116250 3411729 13 18413390925362473637 3472631 163 17988647419263926925 38570 142 18339374045054753588 397830 11 18262251001438272323 4340502 62 18260556602311800827 474 4 18410853286980361026 5104073 3 18334570278463239771 57527585 21 17331393685353049956 57724786 102 18409729590608350692 633830 44 18412257354913572758 7288768 16 18189048870696792578 7970288 3 10953735629911855953 9999458 23 18408603630719561222 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 552.51 14.63 3.44 1.54 21.09 0.24 -0.1 11.54 -2.92 -3.97 -1.1 -0.57 -0.57 -1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1180.828 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 8 14 11 12 18 15 13 17 6 3 16 10 5 2 4 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 1.45 10 -0.11 11 0.28 12 0.38 13 -0.15 14 -0.15 15 -0.01 16 0.03 17 -0.15 18 -0.15 19 -0.17 2 -0.68 20 0.14 21 -0.15 22 -0.15 24 0.14 25 -0.29 26 -0.15 27 -0.15 28 -0.15 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 4 -0.65 41 0.15 42 0.15 47 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 5 19 20 23 24 25 rings 6 10 13 14 16 17 18 rings 6 15 21 22 26 27 28 rings 28 3 3 0 0 0 0 0 1 1