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Showing structure for FDB012553 (4-Hydroxybenzyl alcohol)
125 -OEChem-09042100143D 17 17 0 0 0 0 0 0 0999 V2000 -3.0999 0.0000 0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -0.0004 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 0.0000 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -1.2080 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 1.2081 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 -0.0001 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -1.2079 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 1.2082 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 0.0002 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 -2.1557 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 2.1557 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7896 0.8798 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -0.8828 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 -2.1557 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 2.1524 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 0.7026 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 -0.9207 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 125 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 10 0.15 11 0.15 14 0.15 15 0.15 16 0.4 17 0.45 2 -0.53 3 -0.14 4 -0.15 5 -0.15 6 0.42 7 -0.15 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 2 donor 6 3 4 5 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0000007D00000001 > <PUBCHEM_MMFF94_ENERGY> 20.8205 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18410293609702192549 10857977 72 18259981591488357809 14325111 11 18411416241170694885 15310529 11 16732974323863377076 16945 1 18410568487704082190 21040471 1 18194962065742562396 23235685 24 18412258450040042420 23402655 69 18123447425129616077 23552423 10 18044659685456679078 2748010 2 18050842230649151566 29004967 10 18260831475226996833 5084963 1 18270671082183020373 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 3.76 1.29 0.7 0.76 0 -0.02 0 -0.63 -0.28 0.06 0.24 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 358.034 > <PUBCHEM_SHAPE_VOLUME> 100.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012553 (4-Hydroxybenzyl alcohol)