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Showing structure for FDB028798 ((R)-2,3-Dihydroxy-3-methylvalerate)
448154 -OEChem-09042100233D 22 21 0 1 0 0 0 0 0999 V2000 -0.7170 1.6449 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -1.8641 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 1.3400 0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 -0.5718 -0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 0.2516 -0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1971 -0.2841 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 -0.4960 0.4434 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3447 0.1435 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 -0.2168 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 0.0528 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -1.3203 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 0.3087 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -0.4473 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 -0.8944 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 0.6023 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 0.6885 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 -0.4936 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1551 -0.9123 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 0.7928 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 2.1008 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 -2.3339 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 1.6907 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 448154 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 11 10 5 14 13 8 16 3 9 4 12 15 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.68 10 0.66 2 -0.68 20 0.4 21 0.4 22 0.5 3 -0.65 4 -0.57 5 0.28 7 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0006D69A00000001 > <PUBCHEM_MMFF94_ENERGY> 15.4078 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.672 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17458341987361153353 12423570 1 9763877586509458012 137420 1 12509748464984616549 14128692 85 16661790918894915995 16945 1 17988929946153891407 20653085 51 16270814501015918464 20653091 64 16227481644238252313 21040471 1 18265889336178574144 24536 1 17829582016623193862 29004967 10 18187366536512672625 5084963 1 17846767516540922043 528862 383 16301216061922008477 > <PUBCHEM_SHAPE_MULTIPOLES> 182.32 3.21 1.31 1.25 0.18 0.01 -0.22 0.67 0.9 0.04 -0.13 0.09 -0.3 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 346.946 > <PUBCHEM_SHAPE_VOLUME> 112.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB028798 ((R)-2,3-Dihydroxy-3-methylvalerate)