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Showing structure for FDB010950 (2-Acetylthiazole)
520108 -OEChem-09042105023D 13 13 0 0 0 0 0 0 0999 V2000 0.9376 -1.4317 0.0008 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -1.1863 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 1.1333 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -0.0127 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -0.1062 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3014 1.1688 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -0.4473 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 1.7550 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 0.9062 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 1.7538 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 -0.8728 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 1.7150 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 520108 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.08 12 0.15 13 0.15 2 -0.57 3 -0.57 4 0.29 5 0.59 6 0.06 7 -0.11 8 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 acceptor 5 1 3 4 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0007EFAC00000001 > <PUBCHEM_MMFF94_ENERGY> 8.251 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18338232781733342855 14325111 11 18410574015611984512 14390081 3 18343297072019107009 18185500 45 18339922619314823946 21040471 1 18338516464502494118 23552423 10 18333454226836953870 24536 1 18338219527421971781 29004967 10 18410295791767177106 5084963 1 18200879590052193354 > <PUBCHEM_SHAPE_MULTIPOLES> 157.64 3.38 1.48 0.61 0.68 0.17 0 -0.31 0 0.04 0 -0.03 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 308.57 > <PUBCHEM_SHAPE_VOLUME> 96.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010950 (2-Acetylthiazole)