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Showing structure for #
227 -OEChem-03112022453D 17 17 0 0 0 0 0 0 0999 V2000 2.2221 1.4068 -0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -0.6411 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 -2.2235 -0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 0.2091 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 -0.9981 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 1.4081 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -1.0059 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 1.4001 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 0.1931 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 0.2514 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 2.3640 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -1.9393 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 2.3332 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 0.1870 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -2.2475 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -3.0881 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 1.4275 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 227 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.4 16 0.4 17 0.5 2 -0.57 3 -0.9 4 0.09 5 0.1 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 10 anion 6 4 5 6 7 8 9 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> 2 > <PUBCHEM_CONFORMER_ID> 000000E300000001 > <PUBCHEM_MMFF94_ENERGY> 39.829 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 14325111 11 18410575080394745233 16945 1 18338238137562744637 18185500 45 17976820114148510606 20871998 184 17985552388199303358 21040471 1 18412824698348979512 23552423 10 18335422335402303374 241688 4 17185599014001974475 2748010 2 18410856607011121437 29004967 10 15647048287308590836 369184 2 18413102879165038409 5084963 1 18202283576190699840 > <PUBCHEM_SHAPE_MULTIPOLES> 189.08 3.21 1.84 0.63 0.57 0.42 0 -0.52 -0.07 -0.02 0.1 0.04 -0.03 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 398.963 > <PUBCHEM_SHAPE_VOLUME> 106 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa5dadb08>