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Showing structure for FDB029783 (Ethyl 2-furoate)
11980 -OEChem-10201915583D 18 18 0 0 0 0 0 0 0999 V2000 1.5109 -0.3135 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 0.9266 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 1.8696 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 0.1314 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7909 0.0768 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 0.6419 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -1.2303 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 -1.0758 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 -1.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9689 0.1535 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 0.7378 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 0.7373 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 -0.7715 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 -1.7010 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -1.7004 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -2.1150 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 -2.0126 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 0.6888 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11980 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 14 9 8 6 3 11 10 12 5 7 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.43 10 -0.01 16 0.15 17 0.15 18 0.15 2 -0.28 3 -0.57 4 0.28 5 0.05 6 0.81 7 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 acceptor 5 2 5 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00002ECC00000001 > <PUBCHEM_MMFF94_ENERGY> 6.5839 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.227 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 16343984693388807819 12032990 46 18410862053119570290 12932764 1 17560798900400944408 13690532 89 18411696595562017383 14128692 85 18336831986760818484 14325111 11 18410856576999006822 20201158 50 18413389813172036222 23402539 116 17703782588576448365 23463225 33 18337673023130825262 23552423 10 18116995696317115023 369184 2 14764352634695255311 7364860 26 18197498647853422720 > <PUBCHEM_SHAPE_MULTIPOLES> 188.19 5.53 1.42 0.59 3.4 0.2 0 -1.87 0 0.03 0 0 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 383.25 > <PUBCHEM_SHAPE_VOLUME> 110.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029783 (Ethyl 2-furoate)