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0.0869 -0.235 2.9835 3.144 3.9167 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031B1D0800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 134.3468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.631 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17774996934462838682 10319926 262 18201715154412085448 10411042 1 18124316271586820159 10595046 47 18333734641236323918 10638233 991 17822302322499215364 10912923 1 17894347770152929416 11059845 2 17689131437064412088 11315181 36 18334299790228805525 11524674 6 16415484878387952367 11545043 162 17989208148645090968 12107183 9 17757545257672300363 12166972 35 18261396688771244820 12236239 1 17967813855428453454 12390115 104 18201166438565832457 12403259 415 17489869336642112258 12616971 3 17458624472019207880 12730499 353 17203331113829673798 13533116 47 16877932842116999930 13631057 29 18411418440943238051 13782708 43 17418094312850842910 14068700 675 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18266738172457246693 23569943 247 17606111776612173010 24771293 8 18113625625382470852 25147074 1 17822006488855606401 3004659 81 18262241126385162612 32027 91 17907862795056968894 335352 9 18410574003623674045 3418910 222 18129952298859822880 34797466 226 17917436470928386292 350125 39 18409169922373706309 397830 11 17202473588658717858 497634 4 18260267451911488831 5104073 3 18199748055175145843 6327066 14 18044091247195034797 67856867 119 18189336934311811733 9831232 110 18268717104947312198 9849439 229 17552644652120260193 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 524.87 18.85 2.37 1.63 12.14 1.14 0.97 -1.86 0.48 -6.86 0.11 3.6 0.32 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1138 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 287.6 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 22 11 19 38 35 34 20 23 6 27 33 18 14 29 2 12 17 9 5 10 15 21 30 13 31 7 36 24 28 16 4 26 3 32 8 37 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.36 10 0.37 11 0.77 12 0.1 13 0.46 14 0.08 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 0.37 25 -0.15 26 -0.15 27 0.28 3 -0.84 36 0.46 37 0.15 38 0.15 39 0.15 4 -0.18 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.62 50 0.15 6 -0.84 7 0.37 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 3 cation 1 4 donor 4 2 4 5 11 cation 6 12 14 16 18 19 22 rings 6 15 17 20 21 25 26 rings 6 2 3 7 8 9 10 rings 6 4 5 11 13 15 17 rings 27 0 0 0 0 0 0 0 1 2