data_bmst000299 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000299 _Entry.Title alpha_naphthoic_acid _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 alpha_naphthoic_acid 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. ? bmst000299 2 John Markley L. ? bmst000299 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 bmst000299 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000299 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000299 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' bmst000299 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000299 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000299 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000299 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000299 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000299 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 . . alpha_naphthoic_acid_149851_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000299 2 . . alpha_naphthoic_acid_149851.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000299 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000299 _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. ? bmst000299 1 2 T. Barrett T. ? ? bmst000299 1 3 D. Benson D. A. ? bmst000299 1 4 S. Bryant S. H. ? bmst000299 1 5 K. Canese K. ? ? bmst000299 1 6 V. Chetvenin V. ? ? bmst000299 1 7 D. Church D. M. ? bmst000299 1 8 M. DiCuccio M. ? ? bmst000299 1 9 R. Edgar R. ? ? bmst000299 1 10 S. Federhen S. ? ? bmst000299 1 11 L. Geer L. Y. ? bmst000299 1 12 W. Helmberg W. ? ? bmst000299 1 13 Y. Kapustin Y. ? ? bmst000299 1 14 D. Kenton D. L. ? bmst000299 1 15 O. Khovayko O. ? ? bmst000299 1 16 D. Lipman D. J. ? bmst000299 1 17 T. Madden T. L. ? bmst000299 1 18 D. Maglott D. R. ? bmst000299 1 19 J. Ostell J. ? ? bmst000299 1 20 K. Pruitt K. D. ? bmst000299 1 21 G. Schuler G. D. ? bmst000299 1 22 L. Schriml L. M. ? bmst000299 1 23 E. Sequeira E. ? ? bmst000299 1 24 S. Sherry S. T. ? bmst000299 1 25 K. Sirotkin K. ? ? bmst000299 1 26 A. Souvorov A. ? ? bmst000299 1 27 G. Starchenko G. ? ? bmst000299 1 28 T. Suzek T. O. ? bmst000299 1 29 R. Tatusov R. ? ? bmst000299 1 30 T. Tatusova T. A. ? bmst000299 1 31 L. Bagner L. ? ? bmst000299 1 32 E. Yaschenko E. ? ? bmst000299 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000299 _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 $alpha_naphthoic_acid yes native no no ? ? ? bmst000299 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha_naphthoic_acid _Entity.Sf_category entity _Entity.Sf_framecode alpha_naphthoic_acid _Entity.Entry_ID bmst000299 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'alpha-naphthoic acid' _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 bmst000299 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 bmst000299 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'alpha-naphthoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/f/h12H _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 'C11 H8 O2' _Chem_comp.Formula_weight 172.1800200000 _Chem_comp.Formula_mono_iso_wt_nat 172.052429501 _Chem_comp.Formula_mono_iso_wt_13C 183.089332717 _Chem_comp.Formula_mono_iso_wt_15N 172.052429501 _Chem_comp.Formula_mono_iso_wt_13C_15N 183.089332717 _Chem_comp.Image_file_name bmst000299.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000299.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 '1-Naphthoic acid' synonym bmst000299 1 'alpha-Naphthylcarboxylic acid' synonym bmst000299 1 '1-Naphthalenecarboxylic acid' synonym bmst000299 1 'alpha-Naphthoic acid' synonym bmst000299 1 'Naphthalene-alpha-carboxylic acid' synonym bmst000299 1 1-Carboxynaphthalene synonym bmst000299 1 '1-NAPHTHOIC ACID' synonym bmst000299 1 AI3-16902 synonym bmst000299 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 'naphthalene-1-carboxylic acid' IUPAC bmst000299 1 'naphthalene-1-carboxylic acid' IUPAC_TRADITIONAL bmst000299 1 'naphthalene-1-carboxylic acid' IUPAC_CAS bmst000299 1 'naphthalene-1-carboxylic acid' IUPAC_OPENEYE bmst000299 1 'naphthalene-1-carboxylic acid' IUPAC_SYSTEMATIC bmst000299 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=C2C(=O)O bmst000299 1 Canonical C1=CC=C2C(=C1)C=CC=C2C(=O)O bmst000299 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 H1 H ? ? ? ? 2.0000 -2.0773 -2.141 3.086 -0.305 1 bmst000299 1 C2 C ? ? ? ? 5.5321 1.5635 3.209 -0.035 0.013 2 bmst000299 1 C3 C ? ? ? ? 5.5321 0.5219 2.538 1.208 0.005 3 bmst000299 1 C4 C ? ? ? ? 2.0000 1.5427 -1.056 -2.376 0.066 4 bmst000299 1 C5 C ? ? ? ? 4.6260 2.0773 2.475 -1.197 0.024 5 bmst000299 1 C6 C ? ? ? ? 4.6260 0.0080 1.162 1.276 0.000 6 bmst000299 1 C7 C ? ? ? ? 2.8660 2.0427 0.319 -2.381 0.050 7 bmst000299 1 C8 C ? ? ? ? 2.0000 0.5427 -1.745 -1.149 0.049 8 bmst000299 1 C9 C ? ? ? ? 3.7321 1.5427 1.054 -1.167 0.024 9 bmst000299 1 C10 C ? ? ? ? 3.7321 0.5427 0.363 0.097 0.004 10 bmst000299 1 C11 C ? ? ? ? 2.8660 0.0427 -1.078 0.067 0.008 11 bmst000299 1 C12 C ? ? ? ? 2.8660 -0.9573 -1.994 1.248 -0.027 12 bmst000299 1 O13 O ? ? ? ? 3.7321 -1.4573 -3.195 1.182 0.157 13 bmst000299 1 O14 O ? ? ? ? 2.0000 -1.4573 -1.409 2.441 -0.312 14 bmst000299 1 H15 H ? ? ? ? 6.0678 1.8756 4.295 -0.069 0.015 15 bmst000299 1 H16 H ? ? ? ? 6.0678 0.2098 3.116 2.129 0.003 16 bmst000299 1 H17 H ? ? ? ? 1.4631 1.8527 -1.613 -3.307 0.090 17 bmst000299 1 H18 H ? ? ? ? 4.6188 2.6973 2.970 -2.165 0.037 18 bmst000299 1 H19 H ? ? ? ? 4.6188 -0.6120 0.678 2.242 -0.006 19 bmst000299 1 H20 H ? ? ? ? 2.8660 2.6627 0.869 -3.319 0.060 20 bmst000299 1 H21 H ? ? ? ? 1.4631 0.2327 -2.829 -1.132 0.063 21 bmst000299 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H1 H1 ? bmst000299 1 C2 C2 ? bmst000299 1 C3 C3 ? bmst000299 1 C4 C4 ? bmst000299 1 C5 C5 ? bmst000299 1 C6 C6 ? bmst000299 1 C7 C7 ? bmst000299 1 C8 C8 ? bmst000299 1 C9 C9 ? bmst000299 1 C10 C10 ? bmst000299 1 C11 C11 ? bmst000299 1 C12 C12 ? bmst000299 1 O13 O13 ? bmst000299 1 O14 O14 ? bmst000299 1 H15 H15 ? bmst000299 1 H16 H16 ? bmst000299 1 H17 H17 ? bmst000299 1 H18 H18 ? bmst000299 1 H19 H19 ? bmst000299 1 H20 H20 ? bmst000299 1 H21 H21 ? bmst000299 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 H1 O14 ? bmst000299 1 2 covalent DOUB C2 C3 ? bmst000299 1 3 covalent SING C2 C5 ? bmst000299 1 4 covalent SING C2 H15 ? bmst000299 1 5 covalent SING C3 C6 ? bmst000299 1 6 covalent SING C3 H16 ? bmst000299 1 7 covalent DOUB C4 C7 ? bmst000299 1 8 covalent SING C4 C8 ? bmst000299 1 9 covalent SING C4 H17 ? bmst000299 1 10 covalent DOUB C5 C9 ? bmst000299 1 11 covalent SING C5 H18 ? bmst000299 1 12 covalent DOUB C6 C10 ? bmst000299 1 13 covalent SING C6 H19 ? bmst000299 1 14 covalent SING C7 C9 ? bmst000299 1 15 covalent SING C7 H20 ? bmst000299 1 16 covalent DOUB C8 C11 ? bmst000299 1 17 covalent SING C8 H21 ? bmst000299 1 18 covalent SING C9 C10 ? bmst000299 1 19 covalent SING C10 C11 ? bmst000299 1 20 covalent SING C11 C12 ? bmst000299 1 21 covalent DOUB C12 O13 ? bmst000299 1 22 covalent SING C12 O14 ? bmst000299 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 149851 sid ? 'alpha-naphthoic acid' ? 'matching entry' ? bmst000299 1 no PubChem 6847 cid ? 'alpha-naphthoic acid' ? 'matching entry' ? bmst000299 1 no PubChem 854327 sid ? 'alpha-naphthoic acid' ? 'matching entry' ? bmst000299 1 no KEGG C14091 'compound ID' ? 'alpha-naphthoic acid' ? 'matching entry' ? bmst000299 1 no 'CAS Registry' 86-55-5 'registry number' ? 'alpha-naphthoic acid' ? 'matching entry' ? bmst000299 1 no NSC 37569 ? ? 'alpha-naphthoic acid' ? 'matching entry' ? bmst000299 1 no EINECS 201-681-9 ? ? 'alpha-naphthoic acid' ? 'matching entry' ? bmst000299 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 bmst000299 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000299 _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 bmst000299 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000299 1 'chemical shift calculation' bmst000299 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 bmst000299 _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 ? bmst000299 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000299 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000299 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000299 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 bmst000299 _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 bmst000299 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 bmst000299 _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 H1 H ? 7.091 ? alpha_naphthoic_acid ? ? bmst000299 1 2 1 1 1 1 C2 C ? 126.771 ? alpha_naphthoic_acid ? ? bmst000299 1 3 1 1 1 1 C3 C ? 129.313 ? alpha_naphthoic_acid ? ? bmst000299 1 4 1 1 1 1 C4 C ? 125.460 ? alpha_naphthoic_acid ? ? bmst000299 1 5 1 1 1 1 C5 C ? 130.163 ? alpha_naphthoic_acid ? ? bmst000299 1 6 1 1 1 1 C6 C ? 129.401 ? alpha_naphthoic_acid ? ? bmst000299 1 7 1 1 1 1 C7 C ? 136.879 ? alpha_naphthoic_acid ? ? bmst000299 1 8 1 1 1 1 C8 C ? 136.304 ? alpha_naphthoic_acid ? ? bmst000299 1 9 1 1 1 1 C9 C ? 132.241 ? alpha_naphthoic_acid ? ? bmst000299 1 10 1 1 1 1 C10 C ? 130.694 ? alpha_naphthoic_acid ? ? bmst000299 1 11 1 1 1 1 C11 C ? 126.506 ? alpha_naphthoic_acid ? ? bmst000299 1 12 1 1 1 1 C12 C ? 172.957 ? alpha_naphthoic_acid ? ? bmst000299 1 13 1 1 1 1 H15 H ? 8.745 ? alpha_naphthoic_acid ? ? bmst000299 1 14 1 1 1 1 H16 H ? 8.850 ? alpha_naphthoic_acid ? ? bmst000299 1 15 1 1 1 1 H17 H ? 8.835 ? alpha_naphthoic_acid ? ? bmst000299 1 16 1 1 1 1 H18 H ? 9.025 ? alpha_naphthoic_acid ? ? bmst000299 1 17 1 1 1 1 H19 H ? 10.609 ? alpha_naphthoic_acid ? ? bmst000299 1 18 1 1 1 1 H20 H ? 9.156 ? alpha_naphthoic_acid ? ? bmst000299 1 19 1 1 1 1 H21 H ? 10.263 ? alpha_naphthoic_acid ? ? bmst000299 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 bmst000299 _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 bmst000299 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 H1 1 1 H1 H -2.141 3.086 -0.305 bmst000299 1 1 2 1 1 1 1 C2 1 1 C2 C 3.209 -0.035 0.013 bmst000299 1 1 3 1 1 1 1 C3 1 1 C3 C 2.538 1.208 0.005 bmst000299 1 1 4 1 1 1 1 C4 1 1 C4 C -1.056 -2.376 0.066 bmst000299 1 1 5 1 1 1 1 C5 1 1 C5 C 2.475 -1.197 0.024 bmst000299 1 1 6 1 1 1 1 C6 1 1 C6 C 1.162 1.276 0.000 bmst000299 1 1 7 1 1 1 1 C7 1 1 C7 C 0.319 -2.381 0.050 bmst000299 1 1 8 1 1 1 1 C8 1 1 C8 C -1.745 -1.149 0.049 bmst000299 1 1 9 1 1 1 1 C9 1 1 C9 C 1.054 -1.167 0.024 bmst000299 1 1 10 1 1 1 1 C10 1 1 C10 C 0.363 0.097 0.004 bmst000299 1 1 11 1 1 1 1 C11 1 1 C11 C -1.078 0.067 0.008 bmst000299 1 1 12 1 1 1 1 C12 1 1 C12 C -1.994 1.248 -0.027 bmst000299 1 1 13 1 1 1 1 O13 1 1 O13 O -3.195 1.182 0.157 bmst000299 1 1 14 1 1 1 1 O14 1 1 O14 O -1.409 2.441 -0.312 bmst000299 1 1 15 1 1 1 1 H15 1 1 H15 H 4.295 -0.069 0.015 bmst000299 1 1 16 1 1 1 1 H16 1 1 H16 H 3.116 2.129 0.003 bmst000299 1 1 17 1 1 1 1 H17 1 1 H17 H -1.613 -3.307 0.090 bmst000299 1 1 18 1 1 1 1 H18 1 1 H18 H 2.970 -2.165 0.037 bmst000299 1 1 19 1 1 1 1 H19 1 1 H19 H 0.678 2.242 -0.006 bmst000299 1 1 20 1 1 1 1 H20 1 1 H20 H 0.869 -3.319 0.060 bmst000299 1 1 21 1 1 1 1 H21 1 1 H21 H -2.829 -1.132 0.063 bmst000299 1 stop_ save_