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Showing structure for CHEM019094: Cyacetacide
8820 -OEChem-10091913533D 12 11 0 0 0 0 0 0 0999 V2000 -0.3800 1.2779 0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -0.6073 -0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 0.1293 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 0.2967 -0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 -0.9167 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 0.0573 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -0.2372 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -1.5442 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -1.5692 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 -1.6200 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 -0.1665 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 -0.1678 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8820 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 2 5 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 10 0.37 11 0.36 12 0.36 2 -0.42 3 -0.73 4 -0.56 5 0.26 6 0.57 7 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000227400000001 > <PUBCHEM_MMFF94_ENERGY> 6.3564 > <PUBCHEM_FEATURE_SELFOVERLAP> 21.809 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18338508750382606170 11062470 55 17676205771087416565 14390081 3 18343017783154233352 16714656 1 18343582953663755950 20096714 4 18338518521913148226 29004967 10 18334583442469027203 5460574 1 9295289443170841730 > <PUBCHEM_SHAPE_MULTIPOLES> 123.24 3.88 0.96 0.56 0.01 0.1 0 0.22 -0.05 -0.02 0 0.03 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 227.873 > <PUBCHEM_SHAPE_VOLUME> 75.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019094: Cyacetacide