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Showing structure for CDB005352 (3,4-Methylpyridine)
11417 -OEChem-10041917503D 17 17 0 0 0 0 0 0 0999 V2000 -1.8496 -0.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 0.6849 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 1.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -1.5255 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -1.3214 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 0.6948 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 2.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 1.1755 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 2.5069 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 1.1747 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -1.3199 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -2.5980 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 -1.3188 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -2.4027 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 1.2099 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11417 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.62 16 0.15 17 0.15 2 -0.14 3 -0.14 4 -0.15 5 0.14 6 0.14 7 0.16 8 0.16 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 1 2 3 4 7 8 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> 00002C9900000001 > <PUBCHEM_MMFF94_ENERGY> 19.6585 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 17905612455547299268 18185500 45 18196368336809010039 21040471 1 18338516459833201312 23552423 10 18334017202670896814 2748010 2 18409729551816033541 29004967 10 18116721896441726753 > <PUBCHEM_SHAPE_MULTIPOLES> 159.66 2.43 1.87 0.61 0.04 0.05 0 -0.03 0 0.57 0 0.02 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 326.865 > <PUBCHEM_SHAPE_VOLUME> 92.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005352 (3,4-Methylpyridine)