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Showing structure for FDB008047 (1,4-Dithiane)
10452 -OEChem-09042103453D 14 14 0 0 0 0 0 0 0999 V2000 1.7251 -0.0036 0.2528 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 0.0035 -0.2527 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 1.3857 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 1.3828 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 -1.3827 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -1.3856 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 2.3089 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 1.3750 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 -1.3721 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 -2.3039 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 1.3722 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 2.3039 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -2.3090 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -1.3748 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10452 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.46 2 -0.46 3 0.23 4 0.23 5 0.23 6 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 1 2 3 4 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> 000028D400000001 > <PUBCHEM_MMFF94_ENERGY> 4.9753 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18410579487373790022 18185500 45 17184749087313714023 20096714 4 16610269156763167346 21040471 1 18410573989462346636 > <PUBCHEM_SHAPE_MULTIPOLES> 131.18 2.05 1.85 0.73 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 218.463 > <PUBCHEM_SHAPE_VOLUME> 88.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008047 (1,4-Dithiane)