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Showing structure for CHEM004339: Sulfur phosphide
14817 -OEChem-10091907373D 14 16 0 0 0 0 0 0 0999 V2000 -0.6233 -1.8740 -1.3874 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 -1.5151 1.7921 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 0.1395 0.8284 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 -0.1387 -0.8298 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.5155 -1.7916 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 1.8729 1.3880 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 -3.1965 1.2134 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 -0.4887 -3.9444 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 0.2135 2.3111 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 3.4716 0.4200 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -1.6544 0.6279 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -0.2529 -2.0411 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 0.1108 1.1964 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 1.7966 0.2171 P 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14817 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.5 10 -0.68 11 1.42 12 1.42 13 1.42 14 1.42 2 -0.5 3 -0.5 4 -0.5 5 -0.5 6 -0.5 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 6 1 2 4 11 12 13 rings 6 1 3 5 11 12 14 rings 6 2 3 6 11 13 14 rings 6 4 5 6 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 000039E100000001 > <PUBCHEM_MMFF94_ENERGY> 31.5473 > <PUBCHEM_FEATURE_SELFOVERLAP> 23.49 > <PUBCHEM_SHAPE_FINGERPRINT> 11129358 1 16406691065512777308 14817 1 13773267979997282307 15881359 60 16030233518395482040 16945 1 13203022646988404431 20600515 1 7834819396795060932 2306618 200 10180362034161092907 23419403 2 15336899228620188956 23526113 38 16105490884781182604 298252 57 9091605996778739523 4175511 376 10627645859631322576 > <PUBCHEM_SHAPE_MULTIPOLES> 342.01 3.57 3.57 3.56 1.43 0.63 -3.71 0.37 2.42 -3.95 1.28 2.52 -1 0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 507.206 > <PUBCHEM_SHAPE_VOLUME> 254 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004339: Sulfur phosphide