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0.5407 1.8204 0.105 2.6949 0.5264 -0.7368 0.1057 -1.1576 -0.7363 -1.8314 -1.6274 -0.6783 -0.3395 -3.5507 -3.9768 -2.5503 -2.724 2.7065 1.1805 -1.0703 0.4402 -1.812 -0.8561 -1.7717 0.2187 -0.0474 -0.0169 -0.0501 0.0795 0.1522 -0.0975 0.9986 -0.7012 0.4809 -1.1286 0.0175 0.0215 0.0894 0.0124 0.0837 -0.0156 0.1423 -1.0431 0.985 -1.07 0.9581 -0.0695 1.3871 1.8467 0.0078 -1.5854 -0.3089 1.295 -1.508 -1.9294 0.1312 -1.8332 1.8019 -1.8763 1.7446 -0.8414 0.6284 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0390EC6800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.8408 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198320920059160930 10411042 1 18267304416603189211 10595046 47 18334862740714976868 10616163 171 18410013208821227490 11056379 131 18340211803836919868 11545043 162 17988639671501348018 11796584 16 18126849301263113974 11809386 21 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17857418 61 18260260854974006194 18222031 100 18129659845349876607 18927931 339 18412553106187365630 19427546 20 18408327678812545148 20403669 9 18342181119304293703 20775438 99 16901275744347796879 21033648 29 17345451748846542480 21054139 6 18187082858962057330 21236236 1 18412263904516763000 21267235 1 18408891749604457979 21426921 1 18411982438283097637 21703447 108 18268698592767490272 21728266 224 18336257973298735810 2303208 19 17489315162045634870 23402539 116 18410290306914605174 23536364 44 18265310920775895015 23557571 272 18202006486523544908 23558518 356 18261120711173363752 23559900 14 18338225093731677793 23622692 118 18411134770594641580 25147074 1 18335999630483670709 255183 313 18197516051651886849 3004659 81 18040989691726395750 329604 57 18336269054309019942 335352 9 18410571799962611751 397830 11 18130771379793667194 4073 2 18340771426040181506 4214541 1 18337111164273183396 463206 1 18119527888776817883 5104073 3 18272932735063497344 559249 180 18263641767044870930 5924683 9 18411980247738714672 59755656 520 18194115218741513229 7495541 125 17989204867970656408 77188 2 18123469638573772157 7970288 3 18268425917873417887 9709674 26 18341055103765455014 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 453.26 12.42 3.99 0.93 17.03 1.34 -0.06 -6.83 -1.58 -8.4 0.4 0.29 -0.31 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 975.556 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 252.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 11 5 6 9 10 7 8 3 2 4 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.18 10 0.28 11 0.28 12 0.41 13 0.04 14 0.26 15 -0.01 16 -0.15 17 0.05 18 0.8 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.1 3 -0.56 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.4 4 -0.84 5 -0.62 6 -0.57 7 -0.9 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 7 cation 1 7 donor 3 4 5 12 cation 3 5 6 18 cation 5 2 13 14 15 16 rings 6 17 19 20 21 22 23 rings 6 3 4 8 9 10 11 rings 6 5 6 12 13 14 18 rings 23 0 0 0 0 0 0 0 1 6