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Showing structure for FDB003991 (Shikimic acid)
8742 -OEChem-09032120343D 22 22 0 1 0 0 0 0 0999 V2000 -1.9421 -0.0387 1.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 1.8065 -1.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 -2.2187 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 0.6250 0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -0.9347 -0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 0.1950 0.2184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1652 1.4808 -0.0596 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3350 -1.0038 -0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3204 1.3371 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -0.0073 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -1.0630 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 -0.1784 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9951 0.3077 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 2.3160 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 -0.9445 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 1.4861 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 2.1233 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -2.0040 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -0.8753 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 1.9165 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -2.1706 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8283 0.5399 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 22 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8742 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 2 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 10 -0.12 11 -0.29 12 0.71 18 0.15 19 0.4 2 -0.68 20 0.4 21 0.4 22 0.5 3 -0.68 4 -0.65 5 -0.57 6 0.28 7 0.28 8 0.42 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 12 anion 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0000222600000001 > <PUBCHEM_MMFF94_ENERGY> 20.3146 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.813 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18269826674422292730 12138202 97 18043803199994317893 12423570 1 12711165023632858695 12716758 59 18338227146778441882 12932764 1 18336266760807033202 13024252 1 16588024593466341473 16945 1 18408322176800676341 20645464 45 18131343082056727386 21040471 1 18194114118997315460 21922407 69 16010468705975071292 23552423 10 18335703866566932406 23559900 14 18055916495010059190 241688 4 18265048214067749955 2748010 2 18272646861760401286 369184 2 17989201525610361104 5084963 1 18343582949432040106 > <PUBCHEM_SHAPE_MULTIPOLES> 217.61 3.6 1.8 1.05 2.68 0.2 -0.09 0.52 -0.42 -0.91 0.34 -0.33 -0.26 0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 446.48 > <PUBCHEM_SHAPE_VOLUME> 123.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003991 (Shikimic acid)