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Showing structure for FDB000952 (Methyl 2-furoate)
11902 -OEChem-09042102233D 15 15 0 0 0 0 0 0 0999 V2000 -1.2583 1.0557 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -0.7798 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 1.5002 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3719 0.0259 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 -1.1805 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -0.8721 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 0.3420 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 0.5007 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 -0.5920 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 -2.1641 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -1.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 1.1989 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 -0.0509 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5462 -0.0509 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 -1.5766 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11902 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.28 10 0.15 11 0.15 12 0.15 2 -0.43 3 -0.57 4 0.05 5 -0.15 6 -0.15 7 0.81 8 -0.01 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 3 acceptor 5 1 4 5 6 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> 00002E7E00000001 > <PUBCHEM_MMFF94_ENERGY> 8.9311 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.227 > <PUBCHEM_SHAPE_FINGERPRINT> 12932764 1 17385714803244869289 14325111 11 18410573998041679745 19973954 147 18410293657042142105 21040471 1 18410855503346912069 23552423 10 18188490292988306231 29004967 10 16128661855180199883 369184 2 15195282010618756615 5084963 1 18343299275500567883 > <PUBCHEM_SHAPE_MULTIPOLES> 167.61 4.25 1.28 0.58 1.88 0.14 0 -0.7 0 -0.02 0 -0.02 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 345.483 > <PUBCHEM_SHAPE_VOLUME> 98.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000952 (Methyl 2-furoate)