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Showing structure for #
1174 -OEChem-03112021543D 12 12 0 0 0 0 0 0 0999 V2000 2.3264 0.9651 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 1.0232 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 1.0199 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -1.0221 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 0.4141 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -1.6955 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 -1.0676 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 2.0357 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 -1.5702 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -1.6063 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -2.7761 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1174 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 10 0.37 11 0.15 12 0.15 2 -0.57 3 -0.49 4 -0.54 5 0.69 6 0.62 7 -0.04 8 -0.14 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0000049600000001 > <PUBCHEM_MMFF94_ENERGY> 14.3175 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.414 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18122631818627685974 20096714 4 18338798918436485579 21040471 1 18410856568303635652 23552423 10 18188493587740016174 29004967 10 17903364710251125027 > <PUBCHEM_SHAPE_MULTIPOLES> 142.94 2.47 1.61 0.57 0.32 0.47 0 -1 0 -0.19 0 -0.02 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 293.98 > <PUBCHEM_SHAPE_VOLUME> 81.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa54cce80>