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Showing structure for CDB005446 (2-Acetylpyridine)
14286 -OEChem-09042106483D 16 16 0 0 0 0 0 0 0999 V2000 2.3158 1.1969 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 -1.1775 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 0.0606 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 1.2321 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 0.1110 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -1.1785 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 -0.1302 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 -1.2407 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 2.2126 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 2.0209 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 -1.7568 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -1.7603 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.9350 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -0.2366 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -2.2432 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 8 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 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14286 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.15 11 0.15 15 0.15 16 0.15 2 -0.62 3 0.4 4 -0.15 5 0.42 6 -0.15 7 0.06 8 -0.15 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 2 3 4 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> 000037CE00000001 > <PUBCHEM_MMFF94_ENERGY> 20.9122 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18266731570575256057 12897270 3 18338519754294592116 14325111 11 18410575063299220097 16945 1 18266740181984606247 18185500 45 18265052629120089255 19973954 147 18411421704474726792 21040471 1 18338797810366597697 23552423 10 18260831509639645078 2748010 2 18410011039540470055 29004967 10 18189903182583370569 369184 2 18413668015304149689 5084963 1 18271803471569195481 > <PUBCHEM_SHAPE_MULTIPOLES> 174.37 3.64 1.51 0.6 1.01 0.02 0 0.25 0 0 0 -0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 359.814 > <PUBCHEM_SHAPE_VOLUME> 99.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005446 (2-Acetylpyridine)