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Showing structure for T3D4296: L-Glutamic acid
33032 -OEChem-02282312433D 19 18 0 1 0 0 0 0 0999 V2000 1.8673 1.4740 -1.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 0.7071 1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.7410 1.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 -0.2347 -0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 -1.7797 0.5894 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 -0.6649 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -0.7970 -0.4512 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9609 -0.0832 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 0.5241 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 0.1132 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 -1.6486 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 -0.0337 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -1.1268 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -0.7486 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 0.8967 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -1.9245 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -2.6805 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 2.3275 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0615 0.8235 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 33032 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 21 16 20 22 11 26 12 29 13 27 14 18 30 4 9 3 25 10 23 5 7 19 17 24 28 2 6 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.65 10 0.66 16 0.36 17 0.36 18 0.5 19 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.99 7 0.33 8 0.06 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 3 9 anion 3 2 4 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0000810800000001 > <PUBCHEM_MMFF94_ENERGY> 6.4573 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.714 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18114172047710138944 10857977 72 15936421056452836647 12897270 3 15554175825776144829 12932741 1 17167865236071508295 12932764 1 18335707092039925015 14390081 3 17847062198721526473 15775835 57 18060704991489316993 19973954 147 18114745928076065853 21040471 1 18270684302234905758 230 275 18410014338180945724 23552423 10 17559964220941829943 3248919 1 18334858337750954131 > <PUBCHEM_SHAPE_MULTIPOLES> 177.34 4.65 1.28 1.04 2.76 0.18 -0.02 -1.11 0.54 -0.87 0.05 0.01 -0.11 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 336.76 > <PUBCHEM_SHAPE_VOLUME> 108.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4296: L-Glutamic acid