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Showing structure for CDB005478 (4-Acetylpyridine)
14282 -OEChem-12282221023D 16 16 0 0 0 0 0 0 0999 V2000 -2.3477 -1.1828 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 0.0680 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 -0.0391 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -0.0947 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.1894 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 -1.2140 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 1.1919 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 1.1886 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -1.1073 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 2.1394 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -2.1942 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 1.7728 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 1.7729 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 0.9385 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 2.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -1.9938 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14282 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.15 11 0.15 15 0.15 16 0.15 2 -0.62 3 0.09 4 0.42 5 -0.15 6 -0.15 7 0.06 8 0.16 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 2 3 5 6 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000037CA00000001 > <PUBCHEM_MMFF94_ENERGY> 23.3135 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18338513152971978239 14325111 11 18410856594084118848 14390081 3 18342453751006313897 16945 1 18266740177642257124 18185500 45 18340205193755605162 19973954 147 18409732880437027157 21040471 1 18266740362568463460 23402655 69 18269259189553535133 23552423 10 18333454243890086086 2748010 2 18411138043222272228 29004967 10 18408888425389142906 5084963 1 18272092763412758633 > <PUBCHEM_SHAPE_MULTIPOLES> 174.37 3.57 1.53 0.6 0.98 0.02 0 0.2 0 -0.02 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 360.452 > <PUBCHEM_SHAPE_VOLUME> 99.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005478 (4-Acetylpyridine)