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Showing structure for FDB004207 (beta-Hydroxy-beta-methylglutaric acid)
1662 -OEChem-09232115463D 21 20 0 0 0 0 0 0 0999 V2000 0.0587 1.0808 -1.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 -0.8157 0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -1.4077 0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -0.8149 -1.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 0.0369 -0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 0.7824 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 0.7132 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -0.5555 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 1.9348 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 -0.3817 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 -0.5726 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 1.6557 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 0.5635 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 -1.3753 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -0.7891 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 2.0965 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 1.7501 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 2.8779 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 0.3260 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 -1.5112 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 -1.4499 0.5062 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 10 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 21 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 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1662 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 11 18 21 2 20 3 5 25 15 9 14 10 19 16 13 4 7 8 24 22 6 12 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 10 0.66 11 0.66 19 0.4 2 -0.65 20 0.5 21 0.5 3 -0.65 4 -0.57 5 -0.57 6 0.28 7 0.06 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 4 10 anion 3 3 5 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0000067E00000001 > <PUBCHEM_MMFF94_ENERGY> 16.7866 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.72 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17703782592211668912 12897270 3 16950280672195073894 12932764 1 18343020025317104821 14128692 85 18341338880427651413 14390081 3 12829485956678695159 15310529 11 17894915135132342511 16945 1 18340761649718429488 20653085 51 12252475366920159702 20653091 64 17915735585989315329 21028194 46 9367338236862900231 21061003 4 17987784242490431378 23552423 10 18198057195454478269 23552449 11 18201150061312291609 29004967 10 17846775174673326176 528862 383 17986939946325259944 > <PUBCHEM_SHAPE_MULTIPOLES> 197.03 4.24 1.5 1.08 0.54 0.65 0.23 -2.22 -0.43 -0.32 -0.27 -0.04 -0.01 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 380.344 > <PUBCHEM_SHAPE_VOLUME> 119.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004207 (beta-Hydroxy-beta-methylglutaric acid)