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Showing structure for FDB003406 (Cyclohexanecarboxylic acid)
7413 -OEChem-09042103383D 21 21 0 0 0 0 0 0 0999 V2000 2.5719 -0.7305 0.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.7867 -0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 -0.0588 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 1.2679 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -1.2022 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 1.1577 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 -1.3066 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 0.0181 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 0.0677 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 -0.2741 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 1.5906 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 2.0551 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -2.1529 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 -1.0523 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 2.1029 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 0.9926 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 -1.6123 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 -2.0879 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 -0.0744 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 0.2527 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.6631 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7413 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 8 17 2 15 6 12 7 10 3 5 14 9 4 13 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 2 -0.57 21 0.5 3 0.06 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 6 3 4 5 6 7 8 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> 1 > <PUBCHEM_CONFORMER_ID> 00001CF500000001 > <PUBCHEM_MMFF94_ENERGY> 5.3637 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.353 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18130495431289638707 12897270 3 18340774835299780764 15310529 11 17603587456258031349 16714656 1 18342742931259588725 16945 1 18273498974608055419 18185500 45 18335699485278115311 20645464 45 17346871260938486554 21040471 1 18199472064908153145 23235685 24 18342457002607682825 23552423 10 18334577910514544782 29004967 10 15267341825117690970 369184 2 18409442592055303105 5084963 1 18187639180794029449 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 3.52 1.42 0.79 0.88 0.03 0.03 0.07 0.06 -0.53 -0.01 0.23 -0.03 -0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 340.642 > <PUBCHEM_SHAPE_VOLUME> 102.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003406 (Cyclohexanecarboxylic acid)