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Showing structure for FDB014880 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)
579338 -OEChem-09042107203D 18 18 0 0 0 0 0 0 0999 V2000 -2.6470 1.1956 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 -0.0973 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 1.0376 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -0.0610 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -1.3840 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -1.3442 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 1.7115 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 -2.1811 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.1229 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 0.6675 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 1.7395 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -1.6283 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 2.0970 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 2.5501 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 1.0113 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 -1.6507 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 -3.2483 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 2.0653 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 579338 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 10 9 3 8 7 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 12 0.15 16 0.15 17 0.15 18 0.06 2 0.05 3 0.26 4 -0.24 5 -0.3 6 -0.15 8 -0.15 9 0.59 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 cation 5 2 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> 0008D70A00000001 > <PUBCHEM_MMFF94_ENERGY> 4.4751 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 17547011823431386457 21040471 1 18336834181378323980 23552449 1 17547005694481426092 2748010 2 18336555987767203031 29004967 10 17614568034071663363 5084963 1 18055934322463872844 54338 74 17543336611168126120 > <PUBCHEM_SHAPE_MULTIPOLES> 174.37 2.67 2.3 0.71 1.17 0.36 -0.01 -1.54 -0.33 -0.94 -0.11 0.21 -0.04 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 354.718 > <PUBCHEM_SHAPE_VOLUME> 102.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014880 (1-Ethyl-1H-pyrrole-2-carboxaldehyde)