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Showing structure for CHEM011408: 2-Propenamide, N,N-dimethyl-
17587 -OEChem-10091910133D 16 15 0 0 0 0 0 0 0999 V2000 -0.4715 1.5833 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -0.1696 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 0.7194 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 -1.5985 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 0.3754 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -0.5981 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 -0.3119 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 0.4899 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 0.5493 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 1.7709 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -2.1971 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -1.7852 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -1.8991 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 -1.5247 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 -1.0141 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 0.6088 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 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 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17587 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 14 0.15 15 0.15 16 0.15 2 -0.66 3 0.3 4 0.3 5 0.62 6 -0.14 7 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 7 hydrophobe > <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> 000044B300000001 > <PUBCHEM_MMFF94_ENERGY> 16.2216 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9655576314033366055 16714656 1 18340770458933723956 18185500 45 18341890856903285239 20711978 78 17988637428927149814 21040471 1 18122907800436086108 23552423 10 18188215281963860286 24536 1 18193537996389642780 29004967 10 18261679254579302131 5460574 1 9151186345681034251 > <PUBCHEM_SHAPE_MULTIPOLES> 133.21 3.07 1.43 0.62 0.7 0.1 0.01 0.2 0.32 -0.49 -0.02 0.04 0.02 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 242.96 > <PUBCHEM_SHAPE_VOLUME> 86 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011408: 2-Propenamide, N,N-dimethyl-