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Showing structure for FDB004416 (3-Methylpyridine)
7970 -OEChem-03112018503D 14 14 0 0 0 0 0 0 0999 V2000 1.1215 -1.2018 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -0.0030 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 1.2081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 -0.0443 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -1.1694 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 -0.0052 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.1507 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 0.8100 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -0.9500 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 -0.0253 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -2.1454 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 2.1478 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 -0.0537 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7970 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.62 12 0.15 13 0.15 14 0.15 2 -0.14 3 -0.15 4 0.14 5 0.16 6 -0.15 7 0.16 8 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 1 2 3 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00001F2200000001 > <PUBCHEM_MMFF94_ENERGY> 15.861 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18341890792420584543 20096714 4 18339361988569739976 21040471 1 18194401323318006532 23552423 10 17829059718831096142 29004967 10 18334018284918175057 > <PUBCHEM_SHAPE_MULTIPOLES> 139.08 2.44 1.4 0.6 1.03 0.01 0 -0.03 0 -0.33 0 0.01 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 283.689 > <PUBCHEM_SHAPE_VOLUME> 80.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004416 (3-Methylpyridine)