data_bmst000058 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000058 _Entry.Title coumarin _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 coumarin 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. ? bmst000058 2 John Markley L. ? bmst000058 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 bmst000058 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000058 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000058 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' bmst000058 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000058 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000058 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000058 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000058 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000058 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 . . coumarin_8144_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000058 2 . . coumarin_8144.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000058 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000058 _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. ? bmst000058 1 2 T. Barrett T. ? ? bmst000058 1 3 D. Benson D. A. ? bmst000058 1 4 S. Bryant S. H. ? bmst000058 1 5 K. Canese K. ? ? bmst000058 1 6 V. Chetvenin V. ? ? bmst000058 1 7 D. Church D. M. ? bmst000058 1 8 M. DiCuccio M. ? ? bmst000058 1 9 R. Edgar R. ? ? bmst000058 1 10 S. Federhen S. ? ? bmst000058 1 11 L. Geer L. Y. ? bmst000058 1 12 W. Helmberg W. ? ? bmst000058 1 13 Y. Kapustin Y. ? ? bmst000058 1 14 D. Kenton D. L. ? bmst000058 1 15 O. Khovayko O. ? ? bmst000058 1 16 D. Lipman D. J. ? bmst000058 1 17 T. Madden T. L. ? bmst000058 1 18 D. Maglott D. R. ? bmst000058 1 19 J. Ostell J. ? ? bmst000058 1 20 K. Pruitt K. D. ? bmst000058 1 21 G. Schuler G. D. ? bmst000058 1 22 L. Schriml L. M. ? bmst000058 1 23 E. Sequeira E. ? ? bmst000058 1 24 S. Sherry S. T. ? bmst000058 1 25 K. Sirotkin K. ? ? bmst000058 1 26 A. Souvorov A. ? ? bmst000058 1 27 G. Starchenko G. ? ? bmst000058 1 28 T. Suzek T. O. ? bmst000058 1 29 R. Tatusov R. ? ? bmst000058 1 30 T. Tatusova T. A. ? bmst000058 1 31 L. Bagner L. ? ? bmst000058 1 32 E. Yaschenko E. ? ? bmst000058 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000058 _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 $coumarin yes native no no ? ? ? bmst000058 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_coumarin _Entity.Sf_category entity _Entity.Sf_framecode coumarin _Entity.Entry_ID bmst000058 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name coumarin _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 bmst000058 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 bmst000058 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name coumarin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H _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 yes _Chem_comp.Formula 'C9 H6 O2' _Chem_comp.Formula_weight 146.1427400000 _Chem_comp.Formula_mono_iso_wt_nat 146.036779437 _Chem_comp.Formula_mono_iso_wt_13C 155.066972977 _Chem_comp.Formula_mono_iso_wt_15N 146.036779437 _Chem_comp.Formula_mono_iso_wt_13C_15N 155.066972977 _Chem_comp.Image_file_name bmst000058.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000058.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 '2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone' synonym bmst000058 1 Cumarin synonym bmst000058 1 Benzo-alpha-pyrone synonym bmst000058 1 'BRN 0383644' synonym bmst000058 1 5,6-Benzo-2-pyrone synonym bmst000058 1 'NCI C07103' synonym bmst000058 1 'Tonka bean camphor' synonym bmst000058 1 Benzo-a-pyrone synonym bmst000058 1 'cis-o-Coumaric acid anhydride' synonym bmst000058 1 Coumarine synonym bmst000058 1 'Caswell No. 259C' synonym bmst000058 1 Rattex synonym bmst000058 1 'o-Hydroxycinnamic lactone' synonym bmst000058 1 'o-Hydroxycinnamic acid lactone' synonym bmst000058 1 AI3-00753 synonym bmst000058 1 2H-1-Benzopyran-2-one synonym bmst000058 1 'o-Hydroxyzimtsaure-lacton [German]' synonym bmst000058 1 'Coumarinic anhydride' synonym bmst000058 1 '2H-1-Benzopyran, 2-oxo-' synonym bmst000058 1 5,6-Benzo-alpha-pyrone synonym bmst000058 1 1,2-Benzopyrone synonym bmst000058 1 2H-Benzo(b)pyran-2-one synonym bmst000058 1 'EPA Pesticide Chemical Code 127301' synonym bmst000058 1 'Kumarin [Czech]' synonym bmst000058 1 '2-Propenoic acid, 3-(2-hydroxyphenyl)-delta-lactone' synonym bmst000058 1 'cis-o-Coumarinic acid lactone' synonym bmst000058 1 COUMARIN synonym bmst000058 1 'o-Coumaric acid lactone' synonym bmst000058 1 'Coumarinic lactone' synonym bmst000058 1 '2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone' synonym bmst000058 1 '3-(2-Hydroxyphenyl)-2-propenoic delta-lactone' synonym bmst000058 1 'Cinnamic acid, o-hydroxy-, delta-lactone' synonym bmst000058 1 2-Oxo-1,2-benzopyran synonym bmst000058 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 chromen-2-one IUPAC bmst000058 1 chromen-2-one IUPAC_TRADITIONAL bmst000058 1 chromen-2-one IUPAC_CAS bmst000058 1 chromen-2-one IUPAC_OPENEYE bmst000058 1 chromen-2-one IUPAC_SYSTEMATIC bmst000058 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C1=CC=C2C(=C1)C=CC(=O)O2 bmst000058 1 Canonical C1=CC=C2C(=C1)C=CC(=O)O2 bmst000058 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 ? ? ? ? 6.3981 0.5208 2.809 0.664 0.000 1 bmst000058 1 C2 C ? ? ? ? 6.3981 -0.5208 2.080 1.862 0.000 2 bmst000058 1 C3 C ? ? ? ? 5.4920 1.0347 2.140 -0.552 0.000 3 bmst000058 1 C4 C ? ? ? ? 5.4920 -1.0347 0.689 1.848 0.000 4 bmst000058 1 C5 C ? ? ? ? 3.7321 1.0000 -0.039 -1.814 0.000 5 bmst000058 1 C6 C ? ? ? ? 2.8660 0.5000 -1.390 -1.774 0.000 6 bmst000058 1 C7 C ? ? ? ? 4.5981 0.5000 0.734 -0.596 0.000 7 bmst000058 1 C8 C ? ? ? ? 4.5981 -0.5000 0.025 0.621 0.000 8 bmst000058 1 C9 C ? ? ? ? 2.8660 -0.5000 -2.121 -0.506 0.000 9 bmst000058 1 O10 O ? ? ? ? 2.0000 -1.0000 -3.323 -0.382 0.000 10 bmst000058 1 O11 O ? ? ? ? 3.7321 -1.0000 -1.343 0.648 0.000 11 bmst000058 1 H12 H ? ? ? ? 6.9338 0.8329 3.895 0.688 0.000 12 bmst000058 1 H13 H ? ? ? ? 6.9338 -0.8329 2.603 2.815 0.000 13 bmst000058 1 H14 H ? ? ? ? 5.4848 1.6546 2.694 -1.488 0.000 14 bmst000058 1 H15 H ? ? ? ? 5.4848 -1.6546 0.104 2.763 0.000 15 bmst000058 1 H16 H ? ? ? ? 3.7321 1.6200 0.489 -2.767 0.000 16 bmst000058 1 H17 H ? ? ? ? 2.3291 0.8100 -2.006 -2.667 0.000 17 bmst000058 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 ? bmst000058 1 C2 C2 ? bmst000058 1 C3 C3 ? bmst000058 1 C4 C4 ? bmst000058 1 C5 C5 ? bmst000058 1 C6 C6 ? bmst000058 1 C7 C7 ? bmst000058 1 C8 C8 ? bmst000058 1 C9 C9 ? bmst000058 1 O10 O10 ? bmst000058 1 O11 O11 ? bmst000058 1 H12 H12 ? bmst000058 1 H13 H13 ? bmst000058 1 H14 H14 ? bmst000058 1 H15 H15 ? bmst000058 1 H16 H16 ? bmst000058 1 H17 H17 ? bmst000058 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 DOUB C1 C2 ? bmst000058 1 2 covalent SING C1 C3 ? bmst000058 1 3 covalent SING C1 H12 ? bmst000058 1 4 covalent SING C2 C4 ? bmst000058 1 5 covalent SING C2 H13 ? bmst000058 1 6 covalent DOUB C3 C7 ? bmst000058 1 7 covalent SING C3 H14 ? bmst000058 1 8 covalent DOUB C4 C8 ? bmst000058 1 9 covalent SING C4 H15 ? bmst000058 1 10 covalent DOUB C5 C6 ? bmst000058 1 11 covalent SING C5 C7 ? bmst000058 1 12 covalent SING C5 H16 ? bmst000058 1 13 covalent SING C6 C9 ? bmst000058 1 14 covalent SING C6 H17 ? bmst000058 1 15 covalent SING C7 C8 ? bmst000058 1 16 covalent SING C8 O11 ? bmst000058 1 17 covalent DOUB C9 O10 ? bmst000058 1 18 covalent SING C9 O11 ? bmst000058 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 150090 sid ? coumarin ? 'matching entry' ? bmst000058 1 no PubChem 323 cid ? coumarin ? 'matching entry' ? bmst000058 1 no PubChem 8144 sid ? coumarin ? 'matching entry' ? bmst000058 1 no KEGG C05851 'compound ID' ? coumarin ? 'matching entry' ? bmst000058 1 no 'CAS Registry' 91-64-5 'registry number' ? coumarin ? 'matching entry' ? bmst000058 1 no CHEBI 28794 ? ? coumarin ? 'matching entry' ? bmst000058 1 no CCRIS 181 ? ? coumarin ? 'matching entry' ? bmst000058 1 no 'Beilstein Handbook Reference' 5-17-10-00143 ? ? coumarin ? 'matching entry' ? bmst000058 1 no NSC 8774 ? ? coumarin ? 'matching entry' ? bmst000058 1 no EINECS 202-086-7 ? ? coumarin ? 'matching entry' ? bmst000058 1 no HSDB 1623 ? ? coumarin ? 'matching entry' ? bmst000058 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 bmst000058 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000058 _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 bmst000058 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000058 1 'chemical shift calculation' bmst000058 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 bmst000058 _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 ? bmst000058 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000058 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000058 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000058 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 bmst000058 _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 bmst000058 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 bmst000058 _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 ? 123.837 ? coumarin ? ? bmst000058 1 2 1 1 1 1 C2 C ? 132.887 ? coumarin ? ? bmst000058 1 3 1 1 1 1 C3 C ? 129.250 ? coumarin ? ? bmst000058 1 4 1 1 1 1 C4 C ? 119.498 ? coumarin ? ? bmst000058 1 5 1 1 1 1 C5 C ? 142.333 ? coumarin ? ? bmst000058 1 6 1 1 1 1 C6 C ? 119.618 ? coumarin ? ? bmst000058 1 7 1 1 1 1 C7 C ? 118.514 ? coumarin ? ? bmst000058 1 8 1 1 1 1 C8 C ? 159.787 ? coumarin ? ? bmst000058 1 9 1 1 1 1 C9 C ? 158.864 ? coumarin ? ? bmst000058 1 10 1 1 1 1 H12 H ? 8.484 ? coumarin ? ? bmst000058 1 11 1 1 1 1 H13 H ? 8.784 ? coumarin ? ? bmst000058 1 12 1 1 1 1 H14 H ? 8.561 ? coumarin ? ? bmst000058 1 13 1 1 1 1 H15 H ? 8.694 ? coumarin ? ? bmst000058 1 14 1 1 1 1 H16 H ? 8.714 ? coumarin ? ? bmst000058 1 15 1 1 1 1 H17 H ? 7.653 ? coumarin ? ? bmst000058 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 bmst000058 _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 bmst000058 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 2.809 0.664 0.000 bmst000058 1 1 2 1 1 1 1 C2 1 1 C2 C 2.080 1.862 0.000 bmst000058 1 1 3 1 1 1 1 C3 1 1 C3 C 2.140 -0.552 0.000 bmst000058 1 1 4 1 1 1 1 C4 1 1 C4 C 0.689 1.848 0.000 bmst000058 1 1 5 1 1 1 1 C5 1 1 C5 C -0.039 -1.814 0.000 bmst000058 1 1 6 1 1 1 1 C6 1 1 C6 C -1.390 -1.774 0.000 bmst000058 1 1 7 1 1 1 1 C7 1 1 C7 C 0.734 -0.596 0.000 bmst000058 1 1 8 1 1 1 1 C8 1 1 C8 C 0.025 0.621 0.000 bmst000058 1 1 9 1 1 1 1 C9 1 1 C9 C -2.121 -0.506 0.000 bmst000058 1 1 10 1 1 1 1 O10 1 1 O10 O -3.323 -0.382 0.000 bmst000058 1 1 11 1 1 1 1 O11 1 1 O11 O -1.343 0.648 0.000 bmst000058 1 1 12 1 1 1 1 H12 1 1 H12 H 3.895 0.688 0.000 bmst000058 1 1 13 1 1 1 1 H13 1 1 H13 H 2.603 2.815 0.000 bmst000058 1 1 14 1 1 1 1 H14 1 1 H14 H 2.694 -1.488 0.000 bmst000058 1 1 15 1 1 1 1 H15 1 1 H15 H 0.104 2.763 0.000 bmst000058 1 1 16 1 1 1 1 H16 1 1 H16 H 0.489 -2.767 0.000 bmst000058 1 1 17 1 1 1 1 H17 1 1 H17 H -2.006 -2.667 0.000 bmst000058 1 stop_ save_