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Showing structure for FDB008536 (2-Methoxy-3-methylpyrazine)
17898 -OEChem-09042104063D 17 17 0 0 0 0 0 0 0999 V2000 -1.8350 0.4442 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 0.5448 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -1.3039 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 0.9344 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 0.0264 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 2.4019 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 -0.7855 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 -1.6935 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -0.5686 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 2.6915 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 2.9661 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 2.6905 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -1.0994 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -2.7622 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 -1.1862 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 -0.0756 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -1.1860 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17898 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.36 13 0.15 14 0.15 2 -0.62 3 -0.62 4 0.17 5 0.39 6 0.14 7 0.16 8 0.16 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 6 2 3 4 5 7 8 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> 1 > <PUBCHEM_CONFORMER_ID> 000045EA00000001 > <PUBCHEM_MMFF94_ENERGY> 26.9993 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18412824659752406575 21040471 1 17762056944533158560 23552423 10 17972891250007558278 241688 4 18266744567093539776 2748010 2 18339357457389805364 29004967 10 18408606937448461067 > <PUBCHEM_SHAPE_MULTIPOLES> 169.38 2.84 2.06 0.59 1.76 0.93 0 -0.87 0 -0.5 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 344.996 > <PUBCHEM_SHAPE_VOLUME> 99.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008536 (2-Methoxy-3-methylpyrazine)