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Showing structure for FDB011617 ((±)-1,3-Butanedithiol)
520119 -OEChem-09042105293D 16 15 0 1 0 0 0 0 0999 V2000 1.5336 -1.5514 0.2275 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 0.1748 0.2375 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 0.1233 -0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3126 0.5444 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -0.3991 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 1.1079 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 0.1031 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 0.6115 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 1.5565 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -0.4470 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 -1.4129 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 0.8385 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 1.1570 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 2.1167 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 -2.2305 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 1.3507 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 520119 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 10 8 4 5 6 9 2 7 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.41 15 0.18 16 0.18 2 -0.41 3 0.23 5 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0007EFB700000003 > <PUBCHEM_MMFF94_ENERGY> 7.2908 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 18059574736717816201 20096714 4 18271806881926300172 20651381 32 18336538314425075477 20711978 78 18269826536888478350 21040471 1 18193557993947270564 23552333 60 18272373040151616194 23552449 11 18261663771153855666 29004967 10 18041001751804334089 5460574 1 8286209340050225757 > <PUBCHEM_SHAPE_MULTIPOLES> 131.18 4.04 1.36 0.71 2.9 0.33 0.01 -0.27 0.39 -1.08 0.11 0.03 0.03 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 208.303 > <PUBCHEM_SHAPE_VOLUME> 94.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011617 ((±)-1,3-Butanedithiol)