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Showing structure for CDB006392 (3-Methylthiopyridine)
140425 -OEChem-12292206233D 15 15 0 0 0 0 0 0 0999 V2000 2.1967 0.5403 -0.5763 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 1.0547 0.2602 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 0.2104 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -1.0867 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 1.2369 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -1.3144 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -0.2196 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 -0.4215 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -1.9332 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 2.2725 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -2.3168 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 -0.3435 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 -0.2313 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -1.4916 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 -0.1234 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 140425 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 1 6 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.33 10 0.15 11 0.15 12 0.15 2 -0.62 3 0.1 4 -0.15 5 0.16 6 -0.15 7 0.16 8 0.23 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 8 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 0002248900000003 > <PUBCHEM_MMFF94_ENERGY> 19.2889 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18201435930108948930 15310529 11 17168148978548202380 16714656 1 18341058492114492517 18185500 45 18190744326348418350 20645464 45 17560796641532970394 21040471 1 18269004093564004741 23552423 10 17900828454653309356 29004967 10 15647053793662295324 369184 2 18412820304792608072 5084963 1 18040713675468118780 > <PUBCHEM_SHAPE_MULTIPOLES> 163.5 3.63 1.36 0.77 2.06 0 0 0.29 -0.63 -0.41 0.01 0.31 0.03 -0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 316.559 > <PUBCHEM_SHAPE_VOLUME> 101.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006392 (3-Methylthiopyridine)