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Showing structure for FDB003375 (Bis(methylthio)methane)
15380 -OEChem-09042103363D 13 12 0 0 0 0 0 0 0999 V2000 -1.4930 -0.7334 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.7336 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2998 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 0.5835 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 0.5836 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.9278 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9306 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 1.2038 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 1.2044 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 0.1386 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 0.1388 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 1.2045 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 1.2039 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 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 3 6 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 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15380 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.46 2 -0.46 3 0.46 4 0.23 5 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 4 hydrophobe 1 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 00003C1400000001 > <PUBCHEM_MMFF94_ENERGY> 6.2689 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 12932741 1 15769764805780692394 139733 1 9295289443160285731 14390081 3 18343017808902990081 16714656 1 18409448068354902749 20096714 4 18410293622571380594 29004967 10 15647053746190749634 5460574 1 9295289439023502531 > <PUBCHEM_SHAPE_MULTIPOLES> 110.6 4.41 1.03 0.65 0 0.1 0 -1.07 0 0 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 159.854 > <PUBCHEM_SHAPE_VOLUME> 84.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003375 (Bis(methylthio)methane)