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Showing structure for FDB010543 (2-Hydroxy-4-methylbenzaldehyde)
61200 -OEChem-09042104453D 18 18 0 0 0 0 0 0 0999 V2000 1.2851 1.8331 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 0.0126 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 0.0619 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 1.0980 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 0.8072 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -1.2649 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 0.3724 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -0.8450 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 2.1341 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 -2.0809 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -2.5951 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 1.3079 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7329 0.4661 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 -0.4138 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -1.9164 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 1.5053 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61200 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.53 10 0.42 11 0.15 12 0.15 13 0.15 17 0.06 18 0.45 2 -0.57 3 -0.14 4 0.09 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 1 2 acceptor 6 3 4 5 6 7 8 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> 12 > <PUBCHEM_CONFORMER_ID> 0000EF1000000001 > <PUBCHEM_MMFF94_ENERGY> 25.7979 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18340489967446592635 12032990 46 18339089180895503159 14325111 11 18410855430110863489 15310529 11 16732977592043403858 16945 1 18410856538307481831 193761 8 17906452482409652167 21040471 1 18194401314923205281 23235685 24 18412539882082897883 23402655 69 18123170326861775413 23552423 10 18116994592426188894 241688 4 17691695484614715131 2748010 2 18194120939410630255 29004967 10 18335989674764679187 369184 2 16515402954232094434 5084963 1 18201716254166299563 528886 8 18411414003534957763 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 3.99 1.59 0.6 0.31 0.11 0 0.18 0 -0.18 0 0.04 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 406.793 > <PUBCHEM_SHAPE_VOLUME> 110 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010543 (2-Hydroxy-4-methylbenzaldehyde)