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Showing structure for T3D3579: 2-Nitrophenol
6947 -OEChem-09292105283D 15 15 0 0 0 0 0 0 0999 V2000 0.3333 -2.1578 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 1.4398 -0.0002 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3640 -0.7527 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 0.3137 -0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2843 0.2435 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 -0.9890 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 1.4254 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 -1.0397 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 1.3748 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 0.1421 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 2.4046 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 -1.9926 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 2.2947 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 0.1029 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -2.9039 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 6947 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.53 10 -0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.45 2 -0.52 3 -0.52 4 0.91 5 0.13 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 6 5 6 7 8 9 10 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> 4 > <PUBCHEM_CONFORMER_ID> 00001B2300000001 > <PUBCHEM_MMFF94_ENERGY> 30.5884 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.453 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18410009910143549189 14325111 11 18410856559687535169 16945 1 18266458711376709415 18185500 45 17833270100729484086 21040471 1 18410856611248066336 23552423 10 18333733515643623358 241688 4 17042324939499768899 2748010 2 18410294743621057565 369184 2 18341893017218970585 5084963 1 18201999906427717665 > <PUBCHEM_SHAPE_MULTIPOLES> 183.21 3.14 1.85 0.58 0.63 0.32 0 -0.51 0 0.09 0 -0.07 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 386.564 > <PUBCHEM_SHAPE_VOLUME> 103.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3579: 2-Nitrophenol