data_bmst000308 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000308 _Entry.Title diethyl_oxalacetate _Entry.Version_type update _Entry.Submission_date 2007-01-05 _Entry.Accession_date 2007-01-05 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2007-01-05 _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 diethyl_oxalacetate 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. ? bmst000308 2 John Markley L. ? bmst000308 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 bmst000308 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000308 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000308 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 . . 2007-01-05 2007-01-05 original BMRB 'Original theoretical calculations from NMRFAM' bmst000308 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000308 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000308 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000308 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000308 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000308 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 . . diethyl_oxalacetate_209052_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000308 2 . . diethyl_oxalacetate_209052.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000308 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000308 _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. ? bmst000308 1 2 T. Barrett T. ? ? bmst000308 1 3 D. Benson D. A. ? bmst000308 1 4 S. Bryant S. H. ? bmst000308 1 5 K. Canese K. ? ? bmst000308 1 6 V. Chetvenin V. ? ? bmst000308 1 7 D. Church D. M. ? bmst000308 1 8 M. DiCuccio M. ? ? bmst000308 1 9 R. Edgar R. ? ? bmst000308 1 10 S. Federhen S. ? ? bmst000308 1 11 L. Geer L. Y. ? bmst000308 1 12 W. Helmberg W. ? ? bmst000308 1 13 Y. Kapustin Y. ? ? bmst000308 1 14 D. Kenton D. L. ? bmst000308 1 15 O. Khovayko O. ? ? bmst000308 1 16 D. Lipman D. J. ? bmst000308 1 17 T. Madden T. L. ? bmst000308 1 18 D. Maglott D. R. ? bmst000308 1 19 J. Ostell J. ? ? bmst000308 1 20 K. Pruitt K. D. ? bmst000308 1 21 G. Schuler G. D. ? bmst000308 1 22 L. Schriml L. M. ? bmst000308 1 23 E. Sequeira E. ? ? bmst000308 1 24 S. Sherry S. T. ? bmst000308 1 25 K. Sirotkin K. ? ? bmst000308 1 26 A. Souvorov A. ? ? bmst000308 1 27 G. Starchenko G. ? ? bmst000308 1 28 T. Suzek T. O. ? bmst000308 1 29 R. Tatusov R. ? ? bmst000308 1 30 T. Tatusova T. A. ? bmst000308 1 31 L. Bagner L. ? ? bmst000308 1 32 E. Yaschenko E. ? ? bmst000308 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000308 _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 $diethyl_oxalacetate yes native no no ? ? ? bmst000308 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_diethyl_oxalacetate _Entity.Sf_category entity _Entity.Sf_framecode diethyl_oxalacetate _Entity.Entry_ID bmst000308 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Diethyl oxalacetate' _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 bmst000308 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 bmst000308 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Diethyl oxalacetate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3 _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 'C8 H12 O5' _Chem_comp.Formula_weight 188.1778800000 _Chem_comp.Formula_mono_iso_wt_nat 188.068473496 _Chem_comp.Formula_mono_iso_wt_13C 196.095312198 _Chem_comp.Formula_mono_iso_wt_15N 188.068473496 _Chem_comp.Formula_mono_iso_wt_13C_15N 196.095312198 _Chem_comp.Image_file_name bmst000308.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000308.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 'Diethyl oxalacetate' synonym bmst000308 1 'Butanedioic acid, oxo-, diethyl ester (9CI)' synonym bmst000308 1 'Diethyl oxaloacetate' synonym bmst000308 1 'Ethyl oxalacetate' synonym bmst000308 1 'Oxalacetic acid, diethyl ester (8CI)' synonym bmst000308 1 AI3-11632 synonym bmst000308 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 'diethyl 2-oxobutanedioate' IUPAC bmst000308 1 '2-oxosuccinic acid diethyl ester' IUPAC_TRADITIONAL bmst000308 1 'diethyl 2-oxobutanedioate' IUPAC_CAS bmst000308 1 'diethyl 2-oxobutanedioate' IUPAC_OPENEYE bmst000308 1 'diethyl 2-oxobutanedioate' IUPAC_SYSTEMATIC bmst000308 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric CCOC(=O)CC(=O)C(=O)OCC bmst000308 1 Canonical CCOC(=O)CC(=O)C(=O)OCC bmst000308 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 C1 C ? ? ? ? 2.0000 0.2500 4.058 1.287 1.729 1 bmst000308 1 C2 C ? ? ? ? 2.8660 -0.2500 2.550 1.144 1.813 2 bmst000308 1 O3 O ? ? ? ? 3.7321 0.2500 2.040 1.125 0.454 3 bmst000308 1 C4 C ? ? ? ? 4.5981 -0.2500 0.705 1.035 0.328 4 bmst000308 1 O5 O ? ? ? ? 4.5981 -1.2500 -0.069 0.961 1.259 5 bmst000308 1 C6 C ? ? ? ? 5.4641 0.2500 0.294 1.057 -1.135 6 bmst000308 1 C7 C ? ? ? ? 6.3301 -0.2500 -1.212 0.905 -1.286 7 bmst000308 1 O8 O ? ? ? ? 6.3301 -1.2500 -1.907 1.745 -1.805 8 bmst000308 1 C9 C ? ? ? ? 7.1962 0.2500 -1.870 -0.391 -0.760 9 bmst000308 1 O10 O ? ? ? ? 7.1962 1.2500 -3.051 -0.500 -0.544 10 bmst000308 1 O11 O ? ? ? ? 8.0622 -0.2500 -0.956 -1.371 -0.617 11 bmst000308 1 C12 C ? ? ? ? 8.9282 0.2500 -1.461 -2.633 -0.112 12 bmst000308 1 C13 C ? ? ? ? 9.7942 -0.2500 -0.290 -3.592 -0.015 13 bmst000308 1 H14 H ? ? ? ? 2.3100 0.7869 4.484 1.301 2.738 14 bmst000308 1 H15 H ? ? ? ? 1.4631 0.5600 4.501 0.451 1.180 15 bmst000308 1 H16 H ? ? ? ? 1.6900 -0.2869 4.335 2.218 1.225 16 bmst000308 1 H17 H ? ? ? ? 2.4675 -0.7249 2.249 0.217 2.310 17 bmst000308 1 H18 H ? ? ? ? 3.2646 -0.7249 2.084 1.976 2.349 18 bmst000308 1 H19 H ? ? ? ? 5.8626 0.7249 0.595 2.007 -1.589 19 bmst000308 1 H20 H ? ? ? ? 5.0656 0.7249 0.816 0.250 -1.660 20 bmst000308 1 H21 H ? ? ? ? 9.3267 0.7249 -1.929 -2.450 0.860 21 bmst000308 1 H22 H ? ? ? ? 8.5297 0.7249 -2.238 -2.993 -0.794 22 bmst000308 1 H23 H ? ? ? ? 9.4842 -0.7869 -0.636 -4.559 0.364 23 bmst000308 1 H24 H ? ? ? ? 10.3312 -0.5600 0.474 -3.208 0.668 24 bmst000308 1 H25 H ? ? ? ? 10.1042 0.2869 0.169 -3.752 -0.996 25 bmst000308 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 ? bmst000308 1 C2 C2 ? bmst000308 1 O3 O3 ? bmst000308 1 C4 C4 ? bmst000308 1 O5 O5 ? bmst000308 1 C6 C6 ? bmst000308 1 C7 C7 ? bmst000308 1 O8 O8 ? bmst000308 1 C9 C9 ? bmst000308 1 O10 O10 ? bmst000308 1 O11 O11 ? bmst000308 1 C12 C12 ? bmst000308 1 C13 C13 ? bmst000308 1 H14 H14 ? bmst000308 1 H15 H15 ? bmst000308 1 H16 H16 ? bmst000308 1 H17 H17 ? bmst000308 1 H18 H18 ? bmst000308 1 H19 H19 ? bmst000308 1 H20 H20 ? bmst000308 1 H21 H21 ? bmst000308 1 H22 H22 ? bmst000308 1 H23 H23 ? bmst000308 1 H24 H24 ? bmst000308 1 H25 H25 ? bmst000308 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 C1 C2 ? bmst000308 1 2 covalent SING C1 H14 ? bmst000308 1 3 covalent SING C1 H15 ? bmst000308 1 4 covalent SING C1 H16 ? bmst000308 1 5 covalent SING C2 O3 ? bmst000308 1 6 covalent SING C2 H17 ? bmst000308 1 7 covalent SING C2 H18 ? bmst000308 1 8 covalent SING O3 C4 ? bmst000308 1 9 covalent DOUB C4 O5 ? bmst000308 1 10 covalent SING C4 C6 ? bmst000308 1 11 covalent SING C6 C7 ? bmst000308 1 12 covalent SING C6 H19 ? bmst000308 1 13 covalent SING C6 H20 ? bmst000308 1 14 covalent DOUB C7 O8 ? bmst000308 1 15 covalent SING C7 C9 ? bmst000308 1 16 covalent DOUB C9 O10 ? bmst000308 1 17 covalent SING C9 O11 ? bmst000308 1 18 covalent SING O11 C12 ? bmst000308 1 19 covalent SING C12 C13 ? bmst000308 1 20 covalent SING C12 H21 ? bmst000308 1 21 covalent SING C12 H22 ? bmst000308 1 22 covalent SING C13 H23 ? bmst000308 1 23 covalent SING C13 H24 ? bmst000308 1 24 covalent SING C13 H25 ? bmst000308 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 209052 sid ? 'Diethyl oxalacetate' ? 'matching entry' ? bmst000308 1 no PubChem 66951 cid ? 'Diethyl oxalacetate' ? 'matching entry' ? bmst000308 1 no 'CAS Registry' 108-56-5 'registry number' ? 'Diethyl oxalacetate' ? 'matching entry' ? bmst000308 1 no EINECS 203-594-1 ? ? 'Diethyl oxalacetate' ? 'matching entry' ? bmst000308 1 no NSC 68476 ? ? 'Diethyl oxalacetate' ? 'matching entry' ? bmst000308 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 bmst000308 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000308 _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 bmst000308 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000308 1 'chemical shift calculation' bmst000308 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 bmst000308 _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 ? bmst000308 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000308 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000308 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000308 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 bmst000308 _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 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 bmst000308 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 bmst000308 _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 C1 C ? 11.191 ? diethyl_oxalacetate ? ? bmst000308 1 2 1 1 1 1 C2 C ? 60.820 ? diethyl_oxalacetate ? ? bmst000308 1 3 1 1 1 1 C4 C ? 174.266 ? diethyl_oxalacetate ? ? bmst000308 1 4 1 1 1 1 C6 C ? 46.364 ? diethyl_oxalacetate ? ? bmst000308 1 5 1 1 1 1 C7 C ? 200.187 ? diethyl_oxalacetate ? ? bmst000308 1 6 1 1 1 1 C9 C ? 162.963 ? diethyl_oxalacetate ? ? bmst000308 1 7 1 1 1 1 C12 C ? 60.733 ? diethyl_oxalacetate ? ? bmst000308 1 8 1 1 1 1 C13 C ? 11.295 ? diethyl_oxalacetate ? ? bmst000308 1 9 1 1 1 1 H14 H ? 2.118 ? diethyl_oxalacetate ? ? bmst000308 1 10 1 1 1 1 H15 H ? 2.634 ? diethyl_oxalacetate ? ? bmst000308 1 11 1 1 1 1 H16 H ? 2.620 ? diethyl_oxalacetate ? ? bmst000308 1 12 1 1 1 1 H17 H ? 5.169 ? diethyl_oxalacetate ? ? bmst000308 1 13 1 1 1 1 H18 H ? 5.188 ? diethyl_oxalacetate ? ? bmst000308 1 14 1 1 1 1 H19 H ? 4.362 ? diethyl_oxalacetate ? ? bmst000308 1 15 1 1 1 1 H20 H ? 5.233 ? diethyl_oxalacetate ? ? bmst000308 1 16 1 1 1 1 H21 H ? 5.268 ? diethyl_oxalacetate ? ? bmst000308 1 17 1 1 1 1 H22 H ? 5.243 ? diethyl_oxalacetate ? ? bmst000308 1 18 1 1 1 1 H23 H ? 2.160 ? diethyl_oxalacetate ? ? bmst000308 1 19 1 1 1 1 H24 H ? 2.580 ? diethyl_oxalacetate ? ? bmst000308 1 20 1 1 1 1 H25 H ? 2.592 ? diethyl_oxalacetate ? ? bmst000308 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 bmst000308 _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 bmst000308 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 C1 1 1 C1 C 4.058 1.287 1.729 bmst000308 1 1 2 1 1 1 1 C2 1 1 C2 C 2.550 1.144 1.813 bmst000308 1 1 3 1 1 1 1 O3 1 1 O3 O 2.040 1.125 0.454 bmst000308 1 1 4 1 1 1 1 C4 1 1 C4 C 0.705 1.035 0.328 bmst000308 1 1 5 1 1 1 1 O5 1 1 O5 O -0.069 0.961 1.259 bmst000308 1 1 6 1 1 1 1 C6 1 1 C6 C 0.294 1.057 -1.135 bmst000308 1 1 7 1 1 1 1 C7 1 1 C7 C -1.212 0.905 -1.286 bmst000308 1 1 8 1 1 1 1 O8 1 1 O8 O -1.907 1.745 -1.805 bmst000308 1 1 9 1 1 1 1 C9 1 1 C9 C -1.870 -0.391 -0.760 bmst000308 1 1 10 1 1 1 1 O10 1 1 O10 O -3.051 -0.500 -0.544 bmst000308 1 1 11 1 1 1 1 O11 1 1 O11 O -0.956 -1.371 -0.617 bmst000308 1 1 12 1 1 1 1 C12 1 1 C12 C -1.461 -2.633 -0.112 bmst000308 1 1 13 1 1 1 1 C13 1 1 C13 C -0.290 -3.592 -0.015 bmst000308 1 1 14 1 1 1 1 H14 1 1 H14 H 4.484 1.301 2.738 bmst000308 1 1 15 1 1 1 1 H15 1 1 H15 H 4.501 0.451 1.180 bmst000308 1 1 16 1 1 1 1 H16 1 1 H16 H 4.335 2.218 1.225 bmst000308 1 1 17 1 1 1 1 H17 1 1 H17 H 2.249 0.217 2.310 bmst000308 1 1 18 1 1 1 1 H18 1 1 H18 H 2.084 1.976 2.349 bmst000308 1 1 19 1 1 1 1 H19 1 1 H19 H 0.595 2.007 -1.589 bmst000308 1 1 20 1 1 1 1 H20 1 1 H20 H 0.816 0.250 -1.660 bmst000308 1 1 21 1 1 1 1 H21 1 1 H21 H -1.929 -2.450 0.860 bmst000308 1 1 22 1 1 1 1 H22 1 1 H22 H -2.238 -2.993 -0.794 bmst000308 1 1 23 1 1 1 1 H23 1 1 H23 H -0.636 -4.559 0.364 bmst000308 1 1 24 1 1 1 1 H24 1 1 H24 H 0.474 -3.208 0.668 bmst000308 1 1 25 1 1 1 1 H25 1 1 H25 H 0.169 -3.752 -0.996 bmst000308 1 stop_ save_