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Showing structure for CHEM025176: Zymonic acid
71436380 -OEChem-09042103303D 17 17 0 1 0 0 0 0 0999 V2000 0.1916 -1.1077 -0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 1.4709 0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5173 0.9849 0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -1.1452 1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -1.4431 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 0.0337 -0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1920 1.1674 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 0.1545 -1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 0.7359 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 -0.1368 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -0.7145 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 2.2011 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 -0.7188 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 0.1892 -2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 1.0483 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 2.4006 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 0.8929 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71436380 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.43 10 0.66 11 0.71 12 0.15 16 0.45 17 0.5 2 -0.53 3 -0.65 4 -0.57 5 -0.57 6 0.48 7 -0.29 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 10 anion 5 1 6 7 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0442085C00000001 > <PUBCHEM_MMFF94_ENERGY> 14.2409 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 17750792353433007492 137420 1 13711002121457894935 16945 1 18046922742163115955 20653085 51 15839041834092030816 21040471 1 18270405026160137732 21922407 69 17631717387312376750 21930827 45 16951955164064063789 29004967 10 18333452070794987384 369184 2 18273207616811395881 5084963 1 17822014185510951358 > <PUBCHEM_SHAPE_MULTIPOLES> 197.03 3.18 1.41 1.18 0.45 0.05 0.52 -0.08 -0.85 0.58 -0.22 -0.76 -0.01 0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 416.952 > <PUBCHEM_SHAPE_VOLUME> 111.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025176: Zymonic acid