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Showing structure for FDB003265 (Ethyl methyl sulfide)
12230 -OEChem-09042103323D 12 11 0 0 0 0 0 0 0999 V2000 0.6154 0.7554 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -1.1605 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -1.1605 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 0.7028 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 0.7028 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 -0.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -0.9370 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 0.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -0.9369 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12230 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.46 2 0.23 4 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 3 hydrophobe 1 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <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> 00002FC600000001 > <PUBCHEM_MMFF94_ENERGY> 2.3897 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18410856577062323335 16714656 1 10881407529731221864 20096714 4 8790882982349737214 5460574 1 18410856551049867975 > <PUBCHEM_SHAPE_MULTIPOLES> 86.17 2.87 0.89 0.64 0.04 0.1 0 -0.27 0 -0.11 0 -0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 126.493 > <PUBCHEM_SHAPE_VOLUME> 65.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003265 (Ethyl methyl sulfide)