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Showing structure for CHEM027387: 2-Methylthiophene
11126 -OEChem-09042105103D 12 12 0 0 0 0 0 0 0999 V2000 -0.0715 1.4175 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 -0.0555 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 -1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 -0.0249 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 0.5910 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 -2.1747 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 -1.0385 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 0.4895 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 0.4882 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 -1.4750 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 1.1443 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11126 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.08 11 0.15 12 0.15 2 -0.14 3 -0.15 4 0.18 5 -0.15 6 -0.11 7 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 5 1 2 3 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00002B7600000001 > <PUBCHEM_MMFF94_ENERGY> 4.0861 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18411142419962771324 20096714 4 18410293566747257816 21040471 1 18194402190906714049 23552423 10 18260554377138809702 29004967 10 18336553801565513402 > <PUBCHEM_SHAPE_MULTIPOLES> 127.33 2.3 1.38 0.63 0.93 0.22 0 -0.09 0 -0.26 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 243.356 > <PUBCHEM_SHAPE_VOLUME> 80.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027387: 2-Methylthiophene