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Showing structure for FDB003416 (Cyclohexyl formate)
20358 -OEChem-09042103383D 21 21 0 0 0 0 0 0 0999 V2000 1.4701 0.9625 -0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -0.8695 0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 0.4343 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 1.4072 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -0.9398 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 0.8413 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 -1.5059 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -0.5329 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 0.2029 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 0.3371 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 1.6362 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 2.3631 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 -1.6930 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -0.8573 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 1.5305 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 0.7626 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 -1.7251 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -2.4547 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -0.9394 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -0.4297 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 0.7162 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 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 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 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20358 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 21 0.06 3 0.28 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 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> 00004F8600000001 > <PUBCHEM_MMFF94_ENERGY> 10.5495 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18272361018459033297 14325111 11 18411983541899717168 15310529 11 17095243609532031716 16714656 1 18411420622206083357 16945 1 18411141307434333847 18185500 45 18122063379563609662 20871998 184 18130792325220417871 21040471 1 18269563753635800229 23235685 24 18341891844914529289 23552423 10 18116997886639711732 29004967 10 15719110266576608852 369184 2 15339119030721270559 5084963 1 18411415107346821041 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 3.79 1.49 0.67 1.56 0.07 0 0.28 -0.22 -0.47 0 -0.01 0.01 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 337.255 > <PUBCHEM_SHAPE_VOLUME> 102.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003416 (Cyclohexyl formate)