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Showing structure for FDB004424 (4-Methylpyridine)
7963 -OEChem-10012102303D 14 14 0 0 0 0 0 0 0999 V2000 -1.8145 0.0000 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 0.0000 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 -1.2026 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 0.0000 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 2.1585 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -2.1585 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 -0.8802 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 0.8808 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 -0.0006 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 2.0587 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 -2.0587 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 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 8 1 0 0 0 0 4 7 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 7 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7963 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.62 13 0.15 14 0.15 2 -0.14 3 -0.15 4 -0.15 5 0.14 6 0.16 7 0.16 8 0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 1 2 3 4 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> 00001F1B00000001 > <PUBCHEM_MMFF94_ENERGY> 15.9841 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18410578387703919702 18185500 45 18335699485383733770 20096714 4 18266742376591575218 21040471 1 18266458702639211684 23552423 10 18260554390076452622 29004967 10 18261682548703186698 > <PUBCHEM_SHAPE_MULTIPOLES> 139.08 2.4 1.42 0.6 1.03 0 0 0 0 -0.34 0 0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 283.758 > <PUBCHEM_SHAPE_VOLUME> 80.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004424 (4-Methylpyridine)