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Showing structure for BMDB0002287 (Homocysteine thiolactone)
107712 -OEChem-09032120243D 14 14 0 1 0 0 0 0 0999 V2000 -1.1963 -1.3363 0.1917 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.4964 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 1.3336 0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 0.7092 -0.3894 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8343 1.2657 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 0.2859 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4554 -0.7616 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 0.8211 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 2.2649 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 1.3602 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 0.4423 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 0.3491 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 2.3357 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 0.9745 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 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 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 107712 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.37 13 0.36 14 0.36 2 -0.57 3 -0.99 4 0.33 6 0.23 7 0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 3 cation 1 3 donor 5 1 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0001A4C000000001 > <PUBCHEM_MMFF94_ENERGY> 0.4234 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 17688881155822988180 18185500 45 17761211012259273363 20096714 4 18411141303271241821 21040471 1 18409171047180306157 23552423 10 18188495795120954902 29004967 10 17831310401768181003 > <PUBCHEM_SHAPE_MULTIPOLES> 137.06 2.1 1.77 0.65 0.08 0.31 -0.01 -0.16 0.06 -0.19 0.09 0.04 -0.02 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 257.417 > <PUBCHEM_SHAPE_VOLUME> 87.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002287 (Homocysteine thiolactone)