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Showing structure for #
439240 -OEChem-10091913533D 20 20 0 1 0 0 0 0 0999 V2000 1.2272 -1.0297 -0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 1.5443 0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 1.7288 -1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 -1.2913 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -0.4009 1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 0.5496 0.5473 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5899 1.1340 0.1215 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1356 -0.6383 -0.3359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6593 0.0434 0.0384 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0115 -1.6398 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 0.2292 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 1.9245 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 -0.2948 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 0.4558 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 -2.1268 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -2.4436 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 2.2912 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 2.1324 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 -0.6286 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 -0.7316 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439240 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 10 0.28 17 0.4 18 0.4 19 0.4 2 -0.68 20 0.4 3 -0.68 4 -0.68 5 -0.68 6 0.28 7 0.28 8 0.28 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 6 1 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0006B3C800000002 > <PUBCHEM_MMFF94_ENERGY> 21.8094 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.799 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 12686822162606170200 13024252 1 15649281245427595104 16945 1 18201708604660948054 18185500 45 17763738093511630150 20653091 64 18042689579409562787 21040471 1 18125728876531907081 241688 4 18195539094530390130 2748010 2 18270688545356827623 29004967 10 17387390540643844696 5084963 1 17988380233305727915 > <PUBCHEM_SHAPE_MULTIPOLES> 176.45 2.32 1.8 0.97 0.42 0.19 -0.03 -0.36 -0.52 0.38 0.3 -0.37 0.1 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 351.328 > <PUBCHEM_SHAPE_VOLUME> 102.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaaff01a4>