data_bmst000188 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000188 _Entry.Title L_glutathione_oxidized _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype theoretical _Entry.Details ? _Entry.BMRB_internal_directory_name L_glutathione_oxidized loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 William Westler M. ? bmst000188 2 John Markley L. ? bmst000188 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolics 'Madison Metabolomics Consortium' MMC bmst000188 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000188 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000188 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original theoretical calculations from NMRFAM' bmst000188 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000188 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000188 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000188 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000188 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000188 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Format _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 . . L_glutathione_oxidized_3427_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000188 2 . . L_glutathione_oxidized_3427.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000188 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000188 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 18940862 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmst000188 1 2 T. Barrett T. ? ? bmst000188 1 3 D. Benson D. A. ? bmst000188 1 4 S. Bryant S. H. ? bmst000188 1 5 K. Canese K. ? ? bmst000188 1 6 V. Chetvenin V. ? ? bmst000188 1 7 D. Church D. M. ? bmst000188 1 8 M. DiCuccio M. ? ? bmst000188 1 9 R. Edgar R. ? ? bmst000188 1 10 S. Federhen S. ? ? bmst000188 1 11 L. Geer L. Y. ? bmst000188 1 12 W. Helmberg W. ? ? bmst000188 1 13 Y. Kapustin Y. ? ? bmst000188 1 14 D. Kenton D. L. ? bmst000188 1 15 O. Khovayko O. ? ? bmst000188 1 16 D. Lipman D. J. ? bmst000188 1 17 T. Madden T. L. ? bmst000188 1 18 D. Maglott D. R. ? bmst000188 1 19 J. Ostell J. ? ? bmst000188 1 20 K. Pruitt K. D. ? bmst000188 1 21 G. Schuler G. D. ? bmst000188 1 22 L. Schriml L. M. ? bmst000188 1 23 E. Sequeira E. ? ? bmst000188 1 24 S. Sherry S. T. ? bmst000188 1 25 K. Sirotkin K. ? ? bmst000188 1 26 A. Souvorov A. ? ? bmst000188 1 27 G. Starchenko G. ? ? bmst000188 1 28 T. Suzek T. O. ? bmst000188 1 29 R. Tatusov R. ? ? bmst000188 1 30 T. Tatusova T. A. ? bmst000188 1 31 L. Bagner L. ? ? bmst000188 1 32 E. Yaschenko E. ? ? bmst000188 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000188 _Assembly.ID 1 _Assembly.Name ASSEMBLY_NAME _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ENT_NAME 1 $L_glutathione_oxidized yes native no no ? ? ? bmst000188 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_glutathione_oxidized _Entity.Sf_category entity _Entity.Sf_framecode L_glutathione_oxidized _Entity.Entry_ID bmst000188 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'L(-)-Glutathione, oxidized' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmst000188 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmst000188 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'L(-)-Glutathione, oxidized' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C20 H32 N6 O12 S2' _Chem_comp.Formula_weight 612.6310800000 _Chem_comp.Formula_mono_iso_wt_nat 612.151961904 _Chem_comp.Formula_mono_iso_wt_13C 632.21905866 _Chem_comp.Formula_mono_iso_wt_15N 618.134171263 _Chem_comp.Formula_mono_iso_wt_13C_15N 632.21905866 _Chem_comp.Image_file_name bmst000188.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000188.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'L-Oxidized glutathione' synonym bmst000188 1 Bi(glutathion-S-yl) synonym bmst000188 1 'Oxidized glutathione' synonym bmst000188 1 S,S'-Ethylenebis(glutathione) synonym bmst000188 1 'Oxiglutationa [INN-Spanish]' synonym bmst000188 1 N-(N-gamma-Glutamyl-cysteinyl)glycine-(2,2)-disulfide synonym bmst000188 1 GSSG synonym bmst000188 1 'Glutathione disulfide' synonym bmst000188 1 'Glutathione disulphide' synonym bmst000188 1 Glutathione-ssg synonym bmst000188 1 'Glutathone disulfide' synonym bmst000188 1 'Oxiglutatione [INN]' synonym bmst000188 1 'Oxiglutationum [INN-Latin]' synonym bmst000188 1 'Bis(gamma-glutamyl-L-cysteinylglycine) disulfide' synonym bmst000188 1 N,N'-(Dithiobis((R)-1-((carboxymethyl)carbamoyl)ethylene))di-L-glutamine synonym bmst000188 1 Oxigluthione synonym bmst000188 1 "Glutamine, N,N'-(dithiobis(1-((carboxymethyl)carbamoyl)ethylene))di-, L-" synonym bmst000188 1 'Glutathione, oxidized' synonym bmst000188 1 "Glycine, L-gamma-glutamyl-L-cysteinyl-, (2,2')-disulfide" synonym bmst000188 1 Oxiglutatione synonym bmst000188 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (2S)-2-amino-4-[[(1R)-2-[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-2-(carboxymethylcarbamoyl)ethyl]disulfanyl-1-(carboxymethylcarbamoyl)ethyl]carbamoyl]butanoic acid ; IUPAC bmst000188 1 ; (2S)-2-amino-4-[[[(1R)-2-[(2R)-2-[[(4S)-4-amino-4-carboxy-1-oxo-butyl]amino]-2-[(carboxymethylamino)-oxo-methyl]ethyl]disulfanyl-1-[(carboxymethylamino)-oxo-methyl]ethyl]amino]-oxo-methyl]butanoic acid ; IUPAC_CAS bmst000188 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N bmst000188 1 Canonical C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N bmst000188 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N ? ? ? ? 4.2690 5.4050 5.163 -2.288 8.098 1 bmst000188 1 C2 C ? ? ? ? 4.2690 4.4050 5.377 -1.049 7.355 2 bmst000188 1 C3 C ? ? ? ? 3.4030 3.9050 4.941 0.100 8.260 3 bmst000188 1 O4 O ? ? ? ? 3.4030 2.9050 4.854 0.029 9.466 4 bmst000188 1 O5 O ? ? ? ? 2.5369 4.4050 4.707 1.254 7.589 5 bmst000188 1 C6 C ? ? ? ? 5.1350 3.9050 4.641 -1.134 6.002 6 bmst000188 1 C7 C ? ? ? ? 6.0010 4.4050 5.079 -0.116 4.941 7 bmst000188 1 C8 C ? ? ? ? 6.8671 3.9050 4.577 -0.512 3.554 8 bmst000188 1 O9 O ? ? ? ? 6.8671 2.9050 4.594 -1.671 3.146 9 bmst000188 1 N10 N ? ? ? ? 7.7331 4.4050 4.111 0.516 2.788 10 bmst000188 1 C11 C ? ? ? ? 8.5991 3.9050 3.753 0.333 1.397 11 bmst000188 1 C12 C ? ? ? ? 9.4651 4.4050 3.806 1.737 0.748 12 bmst000188 1 O13 O ? ? ? ? 9.4651 5.4050 3.978 2.739 1.437 13 bmst000188 1 C14 C ? ? ? ? 8.5991 2.9050 2.361 -0.348 1.294 14 bmst000188 1 S15 S ? ? ? ? 7.7331 2.4050 2.150 -1.209 -0.338 15 bmst000188 1 N16 N ? ? ? ? 10.3312 3.9050 3.687 1.770 -0.604 16 bmst000188 1 C17 C ? ? ? ? 11.1972 4.4050 3.632 3.016 -1.347 17 bmst000188 1 C18 C ? ? ? ? 12.0632 3.9050 2.271 3.317 -1.975 18 bmst000188 1 O19 O ? ? ? ? 12.0632 2.9050 2.145 3.822 -3.068 19 bmst000188 1 O20 O ? ? ? ? 12.9292 4.4050 1.257 2.970 -1.169 20 bmst000188 1 N21 N ? ? ? ? 5.1350 -0.0950 -3.526 2.170 -1.786 21 bmst000188 1 C22 C ? ? ? ? 4.2690 -0.5950 -4.058 3.411 -2.301 22 bmst000188 1 C23 C ? ? ? ? 3.4030 -0.0950 -4.627 3.345 -3.716 23 bmst000188 1 O24 O ? ? ? ? 3.4030 0.9050 -5.292 4.228 -4.204 24 bmst000188 1 O25 O ? ? ? ? 2.5369 -0.5950 -4.297 2.208 -4.370 25 bmst000188 1 C26 C ? ? ? ? 6.0010 -0.5950 -2.201 1.903 -1.789 26 bmst000188 1 O27 O ? ? ? ? 6.0010 -1.5950 -1.342 2.740 -2.080 27 bmst000188 1 C28 C ? ? ? ? 6.8671 -0.0950 -1.859 0.442 -1.382 28 bmst000188 1 N29 N ? ? ? ? 7.7331 -0.5950 -2.335 -0.514 -2.382 29 bmst000188 1 C30 C ? ? ? ? 6.8671 0.9050 -0.354 0.304 -1.175 30 bmst000188 1 S31 S ? ? ? ? 7.7331 1.4050 0.085 -1.377 -0.541 31 bmst000188 1 C32 C ? ? ? ? 9.4651 -3.5950 -5.559 -3.781 -4.282 32 bmst000188 1 C33 C ? ? ? ? 9.4651 -4.5950 -6.566 -4.815 -3.773 33 bmst000188 1 O34 O ? ? ? ? 8.5991 -5.0950 -7.763 -4.761 -3.951 34 bmst000188 1 O35 O ? ? ? ? 10.3312 -5.0950 -5.970 -5.807 -3.071 35 bmst000188 1 N36 N ? ? ? ? 10.3312 -3.0950 -6.121 -2.903 -5.303 36 bmst000188 1 C37 C ? ? ? ? 8.5991 -3.0950 -5.032 -2.954 -3.088 37 bmst000188 1 C38 C ? ? ? ? 8.5991 -2.0950 -3.934 -1.975 -3.516 38 bmst000188 1 C39 C ? ? ? ? 7.7331 -1.5950 -3.625 -0.951 -2.438 39 bmst000188 1 O40 O ? ? ? ? 6.8671 -2.0950 -4.489 -0.510 -1.673 40 bmst000188 1 H41 H ? ? ? ? 3.7321 5.7150 5.416 -2.149 9.074 41 bmst000188 1 H42 H ? ? ? ? 4.8059 5.7150 5.749 -3.026 7.718 42 bmst000188 1 H43 H ? ? ? ? 4.8059 4.7150 6.446 -0.837 7.143 43 bmst000188 1 H44 H ? ? ? ? 2.0000 4.0950 4.481 1.916 8.270 44 bmst000188 1 H45 H ? ? ? ? 4.7365 3.4301 4.829 -2.133 5.595 45 bmst000188 1 H46 H ? ? ? ? 5.5335 3.4301 3.560 -1.073 6.176 46 bmst000188 1 H47 H ? ? ? ? 6.3996 4.8799 6.177 -0.098 4.884 47 bmst000188 1 H48 H ? ? ? ? 5.6025 4.8799 4.760 0.897 5.200 48 bmst000188 1 H49 H ? ? ? ? 7.7331 5.0250 4.191 1.485 3.079 49 bmst000188 1 H50 H ? ? ? ? 8.0622 3.5950 4.498 -0.323 0.925 50 bmst000188 1 H51 H ? ? ? ? 8.8112 2.3224 2.300 -1.106 2.075 51 bmst000188 1 H52 H ? ? ? ? 9.2097 3.0127 1.558 0.383 1.422 52 bmst000188 1 H53 H ? ? ? ? 10.3312 3.2850 3.427 0.914 -1.080 53 bmst000188 1 H54 H ? ? ? ? 11.5957 4.8799 4.371 3.024 -2.153 54 bmst000188 1 H55 H ? ? ? ? 10.7987 4.8799 3.879 3.815 -0.641 55 bmst000188 1 H56 H ? ? ? ? 13.4662 4.0950 0.392 3.085 -1.638 56 bmst000188 1 H57 H ? ? ? ? 5.1350 0.5250 -4.154 1.380 -1.623 57 bmst000188 1 H58 H ? ? ? ? 3.8705 -1.0699 -4.852 3.792 -1.652 58 bmst000188 1 H59 H ? ? ? ? 4.6675 -1.0699 -3.251 4.150 -2.307 59 bmst000188 1 H60 H ? ? ? ? 2.0000 -0.2850 -4.695 2.287 -5.258 60 bmst000188 1 H61 H ? ? ? ? 7.4040 0.2150 -2.397 0.221 -0.452 61 bmst000188 1 H62 H ? ? ? ? 8.2700 -0.2850 -1.665 -0.870 -3.050 62 bmst000188 1 H63 H ? ? ? ? 6.6550 1.4876 -0.019 1.049 -0.455 63 bmst000188 1 H64 H ? ? ? ? 6.2565 0.7973 0.183 0.487 -2.109 64 bmst000188 1 H65 H ? ? ? ? 10.0021 -3.9050 -4.718 -4.332 -4.722 65 bmst000188 1 H66 H ? ? ? ? 10.3312 -5.7150 -6.683 -6.397 -2.761 66 bmst000188 1 H67 H ? ? ? ? 10.8681 -3.4050 -6.305 -3.440 -6.150 67 bmst000188 1 H68 H ? ? ? ? 10.3312 -2.4750 -7.039 -2.590 -4.984 68 bmst000188 1 H69 H ? ? ? ? 7.9885 -2.9873 -4.661 -3.631 -2.312 69 bmst000188 1 H70 H ? ? ? ? 8.3871 -3.6776 -5.857 -2.383 -2.648 70 bmst000188 1 H71 H ? ? ? ? 9.2097 -2.2027 -3.024 -2.514 -3.811 71 bmst000188 1 H72 H ? ? ? ? 8.8112 -1.5124 -4.286 -1.430 -4.401 72 bmst000188 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N1 N1 ? bmst000188 1 C2 C2 ? bmst000188 1 C3 C3 ? bmst000188 1 O4 O4 ? bmst000188 1 O5 O5 ? bmst000188 1 C6 C6 ? bmst000188 1 C7 C7 ? bmst000188 1 C8 C8 ? bmst000188 1 O9 O9 ? bmst000188 1 N10 N10 ? bmst000188 1 C11 C11 ? bmst000188 1 C12 C12 ? bmst000188 1 O13 O13 ? bmst000188 1 C14 C14 ? bmst000188 1 S15 S15 ? bmst000188 1 N16 N16 ? bmst000188 1 C17 C17 ? bmst000188 1 C18 C18 ? bmst000188 1 O19 O19 ? bmst000188 1 O20 O20 ? bmst000188 1 N21 N21 ? bmst000188 1 C22 C22 ? bmst000188 1 C23 C23 ? bmst000188 1 O24 O24 ? bmst000188 1 O25 O25 ? bmst000188 1 C26 C26 ? bmst000188 1 O27 O27 ? bmst000188 1 C28 C28 ? bmst000188 1 N29 N29 ? bmst000188 1 C30 C30 ? bmst000188 1 S31 S31 ? bmst000188 1 C32 C32 ? bmst000188 1 C33 C33 ? bmst000188 1 O34 O34 ? bmst000188 1 O35 O35 ? bmst000188 1 N36 N36 ? bmst000188 1 C37 C37 ? bmst000188 1 C38 C38 ? bmst000188 1 C39 C39 ? bmst000188 1 O40 O40 ? bmst000188 1 H41 H41 ? bmst000188 1 H42 H42 ? bmst000188 1 H43 H43 ? bmst000188 1 H44 H44 ? bmst000188 1 H45 H45 ? bmst000188 1 H46 H46 ? bmst000188 1 H47 H47 ? bmst000188 1 H48 H48 ? bmst000188 1 H49 H49 ? bmst000188 1 H50 H50 ? bmst000188 1 H51 H51 ? bmst000188 1 H52 H52 ? bmst000188 1 H53 H53 ? bmst000188 1 H54 H54 ? bmst000188 1 H55 H55 ? bmst000188 1 H56 H56 ? bmst000188 1 H57 H57 ? bmst000188 1 H58 H58 ? bmst000188 1 H59 H59 ? bmst000188 1 H60 H60 ? bmst000188 1 H61 H61 ? bmst000188 1 H62 H62 ? bmst000188 1 H63 H63 ? bmst000188 1 H64 H64 ? bmst000188 1 H65 H65 ? bmst000188 1 H66 H66 ? bmst000188 1 H67 H67 ? bmst000188 1 H68 H68 ? bmst000188 1 H69 H69 ? bmst000188 1 H70 H70 ? bmst000188 1 H71 H71 ? bmst000188 1 H72 H72 ? bmst000188 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C2 N1 ? bmst000188 1 2 covalent SING N1 H41 ? bmst000188 1 3 covalent SING N1 H42 ? bmst000188 1 4 covalent SING C2 C3 ? bmst000188 1 5 covalent SING C2 C6 ? bmst000188 1 6 covalent SING C2 H43 ? bmst000188 1 7 covalent DOUB C3 O4 ? bmst000188 1 8 covalent SING C3 O5 ? bmst000188 1 9 covalent SING O5 H44 ? bmst000188 1 10 covalent SING C6 C7 ? bmst000188 1 11 covalent SING C6 H45 ? bmst000188 1 12 covalent SING C6 H46 ? bmst000188 1 13 covalent SING C7 C8 ? bmst000188 1 14 covalent SING C7 H47 ? bmst000188 1 15 covalent SING C7 H48 ? bmst000188 1 16 covalent DOUB C8 O9 ? bmst000188 1 17 covalent SING C8 N10 ? bmst000188 1 18 covalent SING C11 N10 ? bmst000188 1 19 covalent SING N10 H49 ? bmst000188 1 20 covalent SING C11 C12 ? bmst000188 1 21 covalent SING C11 C14 ? bmst000188 1 22 covalent SING C11 H50 ? bmst000188 1 23 covalent DOUB C12 O13 ? bmst000188 1 24 covalent SING C12 N16 ? bmst000188 1 25 covalent SING C14 S15 ? bmst000188 1 26 covalent SING C14 H51 ? bmst000188 1 27 covalent SING C14 H52 ? bmst000188 1 28 covalent SING S15 S31 ? bmst000188 1 29 covalent SING N16 C17 ? bmst000188 1 30 covalent SING N16 H53 ? bmst000188 1 31 covalent SING C17 C18 ? bmst000188 1 32 covalent SING C17 H54 ? bmst000188 1 33 covalent SING C17 H55 ? bmst000188 1 34 covalent DOUB C18 O19 ? bmst000188 1 35 covalent SING C18 O20 ? bmst000188 1 36 covalent SING O20 H56 ? bmst000188 1 37 covalent SING N21 C22 ? bmst000188 1 38 covalent SING N21 C26 ? bmst000188 1 39 covalent SING N21 H57 ? bmst000188 1 40 covalent SING C22 C23 ? bmst000188 1 41 covalent SING C22 H58 ? bmst000188 1 42 covalent SING C22 H59 ? bmst000188 1 43 covalent DOUB C23 O24 ? bmst000188 1 44 covalent SING C23 O25 ? bmst000188 1 45 covalent SING O25 H60 ? bmst000188 1 46 covalent DOUB C26 O27 ? bmst000188 1 47 covalent SING C26 C28 ? bmst000188 1 48 covalent SING C28 N29 ? bmst000188 1 49 covalent SING C28 C30 ? bmst000188 1 50 covalent SING C28 H61 ? bmst000188 1 51 covalent SING N29 C39 ? bmst000188 1 52 covalent SING N29 H62 ? bmst000188 1 53 covalent SING C30 S31 ? bmst000188 1 54 covalent SING C30 H63 ? bmst000188 1 55 covalent SING C30 H64 ? bmst000188 1 56 covalent SING C32 C33 ? bmst000188 1 57 covalent SING C32 N36 ? bmst000188 1 58 covalent SING C32 C37 ? bmst000188 1 59 covalent SING C32 H65 ? bmst000188 1 60 covalent DOUB C33 O34 ? bmst000188 1 61 covalent SING C33 O35 ? bmst000188 1 62 covalent SING O35 H66 ? bmst000188 1 63 covalent SING N36 H67 ? bmst000188 1 64 covalent SING N36 H68 ? bmst000188 1 65 covalent SING C37 C38 ? bmst000188 1 66 covalent SING C37 H69 ? bmst000188 1 67 covalent SING C37 H70 ? bmst000188 1 68 covalent SING C38 C39 ? bmst000188 1 69 covalent SING C38 H71 ? bmst000188 1 70 covalent SING C38 H72 ? bmst000188 1 71 covalent DOUB C39 O40 ? bmst000188 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 207340 sid ? 'L(-)-Glutathione, oxidized' ? 'matching entry' ? bmst000188 1 no PubChem 65359 cid ? 'L(-)-Glutathione, oxidized' ? 'matching entry' ? bmst000188 1 no PubChem 3427 sid ? 'L(-)-Glutathione, oxidized' ? 'matching entry' ? bmst000188 1 no KEGG C00127 'compound ID' ? 'L(-)-Glutathione, oxidized' ? 'matching entry' ? bmst000188 1 no 'CAS Registry' 10421-65-5 'registry number' ? 'L(-)-Glutathione, oxidized' ? 'matching entry' ? bmst000188 1 no 'CAS Registry' 121-24-4 'registry number' ? 'L(-)-Glutathione, oxidized' ? 'matching entry' ? bmst000188 1 no 'CAS Registry' 27025-41-8 'registry number' ? 'L(-)-Glutathione, oxidized' ? 'matching entry' ? bmst000188 1 no CHEBI 17858 ? ? 'L(-)-Glutathione, oxidized' ? 'matching entry' ? bmst000188 1 no EINECS 248-170-7 ? ? 'L(-)-Glutathione, oxidized' ? 'matching entry' ? bmst000188 1 no CCRIS 780 ? ? 'L(-)-Glutathione, oxidized' ? 'matching entry' ? bmst000188 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citations bmst000188 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000188 _Software.ID 1 _Software.Name Gaussian _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Gaussian, Inc.' ? http://www.gaussian.com/home.htm bmst000188 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000188 1 'chemical shift calculation' bmst000188 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmst000188 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 na direct ? bmst000188 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000188 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000188 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000188 1 stop_ save_ save_chem_shifts_calc_type _Chem_shifts_calc_type.Sf_category chem_shifts_calc_type _Chem_shifts_calc_type.Sf_framecode chem_shifts_calc_type _Chem_shifts_calc_type.Entry_ID bmst000188 _Chem_shifts_calc_type.ID 1 _Chem_shifts_calc_type.Calculation_level 'Density Functional Theory' _Chem_shifts_calc_type.Quantum_mechanical_method GIAO _Chem_shifts_calc_type.Quantum_mechanical_theory_level B3LYP _Chem_shifts_calc_type.Quantum_mechanical_basis_set 3-21g** _Chem_shifts_calc_type.Chem_shift_nucleus ? _Chem_shifts_calc_type.Chem_shift_reference_ID 1 _Chem_shifts_calc_type.Chem_shift_reference_label $chem_shift_reference _Chem_shifts_calc_type.Details ; Theoretical Chemical shift referencing and correction: 1H chemical shifts Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963 13C chemical shifts: Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis of theoretical versus experimental chemical shifts was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85 15N chemical shifts: A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of NH3_5 was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for NH3_5. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of NH3_5 and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088 31P chemical shifts: Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of H3PO4 was used as the reference (0 ppm) to obtain all other chemical shifts. No correction for linear bias or offset was applied to calculated 31P chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of H3PO4. Shift=(H3PO4_shielding - shielding) ; loop_ _Chem_shifts_calc_software.Software_ID _Chem_shifts_calc_software.Software_label _Chem_shifts_calc_software.Entry_ID _Chem_shifts_calc_software.Chem_shifts_calc_type_ID 1 $software_1 bmst000188 1 stop_ save_ ################################# # Theoretical chemical shifts # ################################# save_theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shifts _Theoretical_chem_shift_list.Entry_ID bmst000188 _Theoretical_chem_shift_list.ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_label $chem_shifts_calc_type _Theoretical_chem_shift_list.Model_atomic_coordinates_ID 1 _Theoretical_chem_shift_list.Model_atomic_coordinates_label $conformer_family_coord_set_1 _Theoretical_chem_shift_list.Fermi_contact_spin_density_units ? _Theoretical_chem_shift_list.Chem_shift_1H_err ? _Theoretical_chem_shift_list.Chem_shift_2H_err ? _Theoretical_chem_shift_list.Chem_shift_13C_err ? _Theoretical_chem_shift_list.Chem_shift_15N_err ? _Theoretical_chem_shift_list.Chem_shift_19F_err ? _Theoretical_chem_shift_list.Chem_shift_31P_err ? _Theoretical_chem_shift_list.Details ? _Theoretical_chem_shift_list.Text_data_format ? _Theoretical_chem_shift_list.Text_data ? loop_ _Theoretical_chem_shift.ID _Theoretical_chem_shift.Entity_assembly_ID _Theoretical_chem_shift.Entity_ID _Theoretical_chem_shift.Comp_index_ID _Theoretical_chem_shift.Comp_ID _Theoretical_chem_shift.Atom_ID _Theoretical_chem_shift.Atom_type _Theoretical_chem_shift.Fermi_contact_spin_density _Theoretical_chem_shift.Val _Theoretical_chem_shift.Val_err _Theoretical_chem_shift.Auth_seq_ID _Theoretical_chem_shift.Auth_comp_ID _Theoretical_chem_shift.Auth_atom_ID _Theoretical_chem_shift.Entry_ID _Theoretical_chem_shift.Theoretical_chem_shift_list_ID 1 1 1 1 1 N1 N ? 39.047 ? L_glutathione_oxidized ? ? bmst000188 1 2 1 1 1 1 C2 C ? 59.691 ? L_glutathione_oxidized ? ? bmst000188 1 3 1 1 1 1 C3 C ? 188.020 ? L_glutathione_oxidized ? ? bmst000188 1 4 1 1 1 1 C6 C ? 32.313 ? L_glutathione_oxidized ? ? bmst000188 1 5 1 1 1 1 C7 C ? 36.709 ? L_glutathione_oxidized ? ? bmst000188 1 6 1 1 1 1 C8 C ? 178.530 ? L_glutathione_oxidized ? ? bmst000188 1 7 1 1 1 1 N10 N ? 123.284 ? L_glutathione_oxidized ? ? bmst000188 1 8 1 1 1 1 C11 C ? 53.171 ? L_glutathione_oxidized ? ? bmst000188 1 9 1 1 1 1 C12 C ? 176.984 ? L_glutathione_oxidized ? ? bmst000188 1 10 1 1 1 1 C14 C ? 42.683 ? L_glutathione_oxidized ? ? bmst000188 1 11 1 1 1 1 N16 N ? 116.589 ? L_glutathione_oxidized ? ? bmst000188 1 12 1 1 1 1 C17 C ? 44.168 ? L_glutathione_oxidized ? ? bmst000188 1 13 1 1 1 1 C18 C ? 180.938 ? L_glutathione_oxidized ? ? bmst000188 1 14 1 1 1 1 N21 N ? 122.621 ? L_glutathione_oxidized ? ? bmst000188 1 15 1 1 1 1 C22 C ? 42.320 ? L_glutathione_oxidized ? ? bmst000188 1 16 1 1 1 1 C23 C ? 181.904 ? L_glutathione_oxidized ? ? bmst000188 1 17 1 1 1 1 C26 C ? 181.308 ? L_glutathione_oxidized ? ? bmst000188 1 18 1 1 1 1 C28 C ? 53.320 ? L_glutathione_oxidized ? ? bmst000188 1 19 1 1 1 1 N29 N ? 131.609 ? L_glutathione_oxidized ? ? bmst000188 1 20 1 1 1 1 C30 C ? 40.222 ? L_glutathione_oxidized ? ? bmst000188 1 21 1 1 1 1 C32 C ? 55.301 ? L_glutathione_oxidized ? ? bmst000188 1 22 1 1 1 1 C33 C ? 190.328 ? L_glutathione_oxidized ? ? bmst000188 1 23 1 1 1 1 N36 N ? 32.900 ? L_glutathione_oxidized ? ? bmst000188 1 24 1 1 1 1 C37 C ? 30.077 ? L_glutathione_oxidized ? ? bmst000188 1 25 1 1 1 1 C38 C ? 35.741 ? L_glutathione_oxidized ? ? bmst000188 1 26 1 1 1 1 C39 C ? 184.656 ? L_glutathione_oxidized ? ? bmst000188 1 27 1 1 1 1 H41 H ? 2.302 ? L_glutathione_oxidized ? ? bmst000188 1 28 1 1 1 1 H42 H ? 0.892 ? L_glutathione_oxidized ? ? bmst000188 1 29 1 1 1 1 H43 H ? 4.306 ? L_glutathione_oxidized ? ? bmst000188 1 30 1 1 1 1 H44 H ? 6.522 ? L_glutathione_oxidized ? ? bmst000188 1 31 1 1 1 1 H45 H ? 3.272 ? L_glutathione_oxidized ? ? bmst000188 1 32 1 1 1 1 H46 H ? 3.013 ? L_glutathione_oxidized ? ? bmst000188 1 33 1 1 1 1 H47 H ? 3.113 ? L_glutathione_oxidized ? ? bmst000188 1 34 1 1 1 1 H48 H ? 3.670 ? L_glutathione_oxidized ? ? bmst000188 1 35 1 1 1 1 H49 H ? 7.448 ? L_glutathione_oxidized ? ? bmst000188 1 36 1 1 1 1 H50 H ? 4.624 ? L_glutathione_oxidized ? ? bmst000188 1 37 1 1 1 1 H51 H ? 5.018 ? L_glutathione_oxidized ? ? bmst000188 1 38 1 1 1 1 H52 H ? 3.271 ? L_glutathione_oxidized ? ? bmst000188 1 39 1 1 1 1 H53 H ? 6.901 ? L_glutathione_oxidized ? ? bmst000188 1 40 1 1 1 1 H54 H ? 4.222 ? L_glutathione_oxidized ? ? bmst000188 1 41 1 1 1 1 H55 H ? 6.345 ? L_glutathione_oxidized ? ? bmst000188 1 42 1 1 1 1 H56 H ? 11.067 ? L_glutathione_oxidized ? ? bmst000188 1 43 1 1 1 1 H57 H ? 9.201 ? L_glutathione_oxidized ? ? bmst000188 1 44 1 1 1 1 H58 H ? 4.500 ? L_glutathione_oxidized ? ? bmst000188 1 45 1 1 1 1 H59 H ? 6.047 ? L_glutathione_oxidized ? ? bmst000188 1 46 1 1 1 1 H60 H ? 6.490 ? L_glutathione_oxidized ? ? bmst000188 1 47 1 1 1 1 H61 H ? 5.273 ? L_glutathione_oxidized ? ? bmst000188 1 48 1 1 1 1 H62 H ? 5.840 ? L_glutathione_oxidized ? ? bmst000188 1 49 1 1 1 1 H63 H ? 4.204 ? L_glutathione_oxidized ? ? bmst000188 1 50 1 1 1 1 H64 H ? 3.738 ? L_glutathione_oxidized ? ? bmst000188 1 51 1 1 1 1 H65 H ? 4.132 ? L_glutathione_oxidized ? ? bmst000188 1 52 1 1 1 1 H66 H ? 6.526 ? L_glutathione_oxidized ? ? bmst000188 1 53 1 1 1 1 H67 H ? 1.314 ? L_glutathione_oxidized ? ? bmst000188 1 54 1 1 1 1 H68 H ? 1.691 ? L_glutathione_oxidized ? ? bmst000188 1 55 1 1 1 1 H69 H ? 2.898 ? L_glutathione_oxidized ? ? bmst000188 1 56 1 1 1 1 H70 H ? 3.276 ? L_glutathione_oxidized ? ? bmst000188 1 57 1 1 1 1 H71 H ? 2.917 ? L_glutathione_oxidized ? ? bmst000188 1 58 1 1 1 1 H72 H ? 4.837 ? L_glutathione_oxidized ? ? bmst000188 1 stop_ save_ ##################################### # Conformer family coordinate set # ##################################### save_conformer_family_coord_set_1 _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode conformer_family_coord_set_1 _Conformer_family_coord_set.Entry_ID bmst000188 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.Details ? loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID 1 $software_1 bmst000188 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID 1 1 1 1 1 1 N1 1 1 N1 N 5.163 -2.288 8.098 bmst000188 1 1 2 1 1 1 1 C2 1 1 C2 C 5.377 -1.049 7.355 bmst000188 1 1 3 1 1 1 1 C3 1 1 C3 C 4.941 0.100 8.260 bmst000188 1 1 4 1 1 1 1 O4 1 1 O4 O 4.854 0.029 9.466 bmst000188 1 1 5 1 1 1 1 O5 1 1 O5 O 4.707 1.254 7.589 bmst000188 1 1 6 1 1 1 1 C6 1 1 C6 C 4.641 -1.134 6.002 bmst000188 1 1 7 1 1 1 1 C7 1 1 C7 C 5.079 -0.116 4.941 bmst000188 1 1 8 1 1 1 1 C8 1 1 C8 C 4.577 -0.512 3.554 bmst000188 1 1 9 1 1 1 1 O9 1 1 O9 O 4.594 -1.671 3.146 bmst000188 1 1 10 1 1 1 1 N10 1 1 N10 N 4.111 0.516 2.788 bmst000188 1 1 11 1 1 1 1 C11 1 1 C11 C 3.753 0.333 1.397 bmst000188 1 1 12 1 1 1 1 C12 1 1 C12 C 3.806 1.737 0.748 bmst000188 1 1 13 1 1 1 1 O13 1 1 O13 O 3.978 2.739 1.437 bmst000188 1 1 14 1 1 1 1 C14 1 1 C14 C 2.361 -0.348 1.294 bmst000188 1 1 15 1 1 1 1 S15 1 1 S15 S 2.150 -1.209 -0.338 bmst000188 1 1 16 1 1 1 1 N16 1 1 N16 N 3.687 1.770 -0.604 bmst000188 1 1 17 1 1 1 1 C17 1 1 C17 C 3.632 3.016 -1.347 bmst000188 1 1 18 1 1 1 1 C18 1 1 C18 C 2.271 3.317 -1.975 bmst000188 1 1 19 1 1 1 1 O19 1 1 O19 O 2.145 3.822 -3.068 bmst000188 1 1 20 1 1 1 1 O20 1 1 O20 O 1.257 2.970 -1.169 bmst000188 1 1 21 1 1 1 1 N21 1 1 N21 N -3.526 2.170 -1.786 bmst000188 1 1 22 1 1 1 1 C22 1 1 C22 C -4.058 3.411 -2.301 bmst000188 1 1 23 1 1 1 1 C23 1 1 C23 C -4.627 3.345 -3.716 bmst000188 1 1 24 1 1 1 1 O24 1 1 O24 O -5.292 4.228 -4.204 bmst000188 1 1 25 1 1 1 1 O25 1 1 O25 O -4.297 2.208 -4.370 bmst000188 1 1 26 1 1 1 1 C26 1 1 C26 C -2.201 1.903 -1.789 bmst000188 1 1 27 1 1 1 1 O27 1 1 O27 O -1.342 2.740 -2.080 bmst000188 1 1 28 1 1 1 1 C28 1 1 C28 C -1.859 0.442 -1.382 bmst000188 1 1 29 1 1 1 1 N29 1 1 N29 N -2.335 -0.514 -2.382 bmst000188 1 1 30 1 1 1 1 C30 1 1 C30 C -0.354 0.304 -1.175 bmst000188 1 1 31 1 1 1 1 S31 1 1 S31 S 0.085 -1.377 -0.541 bmst000188 1 1 32 1 1 1 1 C32 1 1 C32 C -5.559 -3.781 -4.282 bmst000188 1 1 33 1 1 1 1 C33 1 1 C33 C -6.566 -4.815 -3.773 bmst000188 1 1 34 1 1 1 1 O34 1 1 O34 O -7.763 -4.761 -3.951 bmst000188 1 1 35 1 1 1 1 O35 1 1 O35 O -5.970 -5.807 -3.071 bmst000188 1 1 36 1 1 1 1 N36 1 1 N36 N -6.121 -2.903 -5.303 bmst000188 1 1 37 1 1 1 1 C37 1 1 C37 C -5.032 -2.954 -3.088 bmst000188 1 1 38 1 1 1 1 C38 1 1 C38 C -3.934 -1.975 -3.516 bmst000188 1 1 39 1 1 1 1 C39 1 1 C39 C -3.625 -0.951 -2.438 bmst000188 1 1 40 1 1 1 1 O40 1 1 O40 O -4.489 -0.510 -1.673 bmst000188 1 1 41 1 1 1 1 H41 1 1 H41 H 5.416 -2.149 9.074 bmst000188 1 1 42 1 1 1 1 H42 1 1 H42 H 5.749 -3.026 7.718 bmst000188 1 1 43 1 1 1 1 H43 1 1 H43 H 6.446 -0.837 7.143 bmst000188 1 1 44 1 1 1 1 H44 1 1 H44 H 4.481 1.916 8.270 bmst000188 1 1 45 1 1 1 1 H45 1 1 H45 H 4.829 -2.133 5.595 bmst000188 1 1 46 1 1 1 1 H46 1 1 H46 H 3.560 -1.073 6.176 bmst000188 1 1 47 1 1 1 1 H47 1 1 H47 H 6.177 -0.098 4.884 bmst000188 1 1 48 1 1 1 1 H48 1 1 H48 H 4.760 0.897 5.200 bmst000188 1 1 49 1 1 1 1 H49 1 1 H49 H 4.191 1.485 3.079 bmst000188 1 1 50 1 1 1 1 H50 1 1 H50 H 4.498 -0.323 0.925 bmst000188 1 1 51 1 1 1 1 H51 1 1 H51 H 2.300 -1.106 2.075 bmst000188 1 1 52 1 1 1 1 H52 1 1 H52 H 1.558 0.383 1.422 bmst000188 1 1 53 1 1 1 1 H53 1 1 H53 H 3.427 0.914 -1.080 bmst000188 1 1 54 1 1 1 1 H54 1 1 H54 H 4.371 3.024 -2.153 bmst000188 1 1 55 1 1 1 1 H55 1 1 H55 H 3.879 3.815 -0.641 bmst000188 1 1 56 1 1 1 1 H56 1 1 H56 H 0.392 3.085 -1.638 bmst000188 1 1 57 1 1 1 1 H57 1 1 H57 H -4.154 1.380 -1.623 bmst000188 1 1 58 1 1 1 1 H58 1 1 H58 H -4.852 3.792 -1.652 bmst000188 1 1 59 1 1 1 1 H59 1 1 H59 H -3.251 4.150 -2.307 bmst000188 1 1 60 1 1 1 1 H60 1 1 H60 H -4.695 2.287 -5.258 bmst000188 1 1 61 1 1 1 1 H61 1 1 H61 H -2.397 0.221 -0.452 bmst000188 1 1 62 1 1 1 1 H62 1 1 H62 H -1.665 -0.870 -3.050 bmst000188 1 1 63 1 1 1 1 H63 1 1 H63 H -0.019 1.049 -0.455 bmst000188 1 1 64 1 1 1 1 H64 1 1 H64 H 0.183 0.487 -2.109 bmst000188 1 1 65 1 1 1 1 H65 1 1 H65 H -4.718 -4.332 -4.722 bmst000188 1 1 66 1 1 1 1 H66 1 1 H66 H -6.683 -6.397 -2.761 bmst000188 1 1 67 1 1 1 1 H67 1 1 H67 H -6.305 -3.440 -6.150 bmst000188 1 1 68 1 1 1 1 H68 1 1 H68 H -7.039 -2.590 -4.984 bmst000188 1 1 69 1 1 1 1 H69 1 1 H69 H -4.661 -3.631 -2.312 bmst000188 1 1 70 1 1 1 1 H70 1 1 H70 H -5.857 -2.383 -2.648 bmst000188 1 1 71 1 1 1 1 H71 1 1 H71 H -3.024 -2.514 -3.811 bmst000188 1 1 72 1 1 1 1 H72 1 1 H72 H -4.286 -1.430 -4.401 bmst000188 1 stop_ save_