data_bmse001333


#######################
#  Entry information  #
#######################

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             bmse001333
   _Entry.Title
;
Tanshinone IIA
;
   _Entry.Type                           'metabolite/natural product'
   _Entry.Version_type                   original
   _Entry.Submission_date                2020-04-13
   _Entry.Accession_date                 2020-04-13
   _Entry.Last_release_date              2020-04-13
   _Entry.Original_release_date          2020-04-13
   _Entry.Origination                    author
   _Entry.Format_name                    .
   _Entry.NMR_STAR_version               3.2.6.0
   _Entry.NMR_STAR_dict_location         .
   _Entry.Original_NMR_STAR_version      3.2.6.0
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    solution
   _Entry.Source_data_format             .
   _Entry.Source_data_format_version     .
   _Entry.Generated_software_name        .
   _Entry.Generated_software_version     .
   _Entry.Generated_software_ID          .
   _Entry.Generated_software_label       .
   _Entry.Generated_date                 .
   _Entry.DOI                            10.12018/BMSE001333
   _Entry.UUID                           .
   _Entry.Related_coordinate_file_name   .
   _Entry.Details                        .

   loop_
      _Entry_experimental_methods.ID
      _Entry_experimental_methods.Method
      _Entry_experimental_methods.Subtype
      _Entry_experimental_methods.Entry_ID

      1   NMR   solution   bmse001333
   stop_

   loop_
      _Entry_author.Ordinal
      _Entry_author.Given_name
      _Entry_author.Family_name
      _Entry_author.First_initial
      _Entry_author.Middle_initials
      _Entry_author.Family_title
      _Entry_author.ORCID
      _Entry_author.Entry_ID

      1   Maria   Nesterova   M.   .    .   .   bmse001333
      2   Paulo   Cobra       P.   F.   .   .   bmse001333
      3   John    Markley     J.   L.   .   .   bmse001333
   stop_

   loop_
      _Entry_src.ID
      _Entry_src.Project_name
      _Entry_src.Organization_full_name
      _Entry_src.Organization_initials
      _Entry_src.Entry_ID

      1   metabolomics   'National Magnetic Resonance Facility at Madison'   NMRFAM   bmse001333
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts   1   bmse001333
      spectral_peak_list         5   bmse001333
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '13C chemical shifts'   19   bmse001333
      '1H chemical shifts'    18   bmse001333
   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   .   .   2020-04-13   .   original   BMRB   .   bmse001333
   stop_

   loop_
      _Auxiliary_files.ID
      _Auxiliary_files.Name
      _Auxiliary_files.Format
      _Auxiliary_files.URI
      _Auxiliary_files.DOI
      _Auxiliary_files.Details
      _Auxiliary_files.Entry_ID

      1   bmse001333_nom.svg   SVG   bmse001333_nom.svg   .   'molecule image with all atom labels'   bmse001333
      2   bmse001333.svg       SVG   bmse001333.svg       .   'molecule image'                        bmse001333
      3   bmse001333.sdf       SDF   bmse001333.sdf       .   'molecule structure file'               bmse001333
      4   bmse001333.png       PNG   bmse001333.png       .   'molecule image'                        bmse001333
      5   bmse001333.mol       MOL   bmse001333.mol       .   'molecule structure file'               bmse001333
   stop_
save_


###############
#  Citations  #
###############

save_entry_citation
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 entry_citation
   _Citation.Entry_ID                     bmse001333
   _Citation.ID                           1
   _Citation.Name                         .
   _Citation.Class                        'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.PubMed_ID                    .
   _Citation.DOI                          10.12018/BMSE001333
   _Citation.Full_citation                .
   _Citation.Title
;
Tanshinone IIA
;
   _Citation.Status                       published
   _Citation.Type                         'BMRB only'
   _Citation.Journal_abbrev               .
   _Citation.Journal_name_full            .
   _Citation.Journal_volume               .
   _Citation.Journal_issue                .
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 .
   _Citation.Journal_CSD                  .
   _Citation.Book_title                   .
   _Citation.Book_chapter_title           .
   _Citation.Book_volume                  .
   _Citation.Book_series                  .
   _Citation.Book_publisher               .
   _Citation.Book_publisher_city          .
   _Citation.Book_ISBN                    .
   _Citation.Conference_title             .
   _Citation.Conference_site              .
   _Citation.Conference_state_province    .
   _Citation.Conference_country           .
   _Citation.Conference_start_date        .
   _Citation.Conference_end_date          .
   _Citation.Conference_abstract_number   .
   _Citation.Thesis_institution           .
   _Citation.Thesis_institution_city      .
   _Citation.Thesis_institution_country   .
   _Citation.WWW_URL                      .
   _Citation.Page_first                   .
   _Citation.Page_last                    .
   _Citation.Year                         2020
   _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.ORCID
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

      1   Maria   Nesterova   M.   .    .   .   bmse001333   1
      2   Paulo   Cobra       P.   F.   .   .   bmse001333   1
      3   John    Markley     J.   L.   .   .   bmse001333   1
   stop_
save_

save_citation_pubmed
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citation_pubmed
   _Citation.Entry_ID                     bmse001333
   _Citation.ID                           2
   _Citation.Name                         .
   _Citation.Class                        'reference citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.PubMed_ID                    17170002
   _Citation.DOI                          10.1093/nar/gkl1031
   _Citation.Full_citation                .
   _Citation.Title
;
Database resources of the National Center for Biotechnology Information
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev               'Nucleic Acids Res.'
   _Citation.Journal_name_full            'Nucleic Acids Research'
   _Citation.Journal_volume               .
   _Citation.Journal_issue                'Database issue'
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 0305-1048
   _Citation.Journal_CSD                  .
   _Citation.Book_title                   .
   _Citation.Book_chapter_title           .
   _Citation.Book_volume                  .
   _Citation.Book_series                  .
   _Citation.Book_publisher               .
   _Citation.Book_publisher_city          .
   _Citation.Book_ISBN                    .
   _Citation.Conference_title             .
   _Citation.Conference_site              .
   _Citation.Conference_state_province    .
   _Citation.Conference_country           .
   _Citation.Conference_start_date        .
   _Citation.Conference_end_date          .
   _Citation.Conference_abstract_number   .
   _Citation.Thesis_institution           .
   _Citation.Thesis_institution_city      .
   _Citation.Thesis_institution_country   .
   _Citation.WWW_URL                      .
   _Citation.Page_first                   D1
   _Citation.Page_last                    D2
   _Citation.Year                         2007
   _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.ORCID
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

      1    David        Wheeler      D.   L.   .   .   bmse001333   2
      2    Tanya        Barrett      T.   .    .   .   bmse001333   2
      3    Dennis       Benson       D.   A.   .   .   bmse001333   2
      4    Stephen      Bryant       S.   H.   .   .   bmse001333   2
      5    Kathi        Canese       K.   .    .   .   bmse001333   2
      6    Vyacheslav   Chetvenin    V.   .    .   .   bmse001333   2
      7    Deanna       Church       D.   M.   .   .   bmse001333   2
      8    Michael      DiCuccio     M.   .    .   .   bmse001333   2
      9    Ron          Edgar        R.   .    .   .   bmse001333   2
      10   Scott        Federhen     S.   .    .   .   bmse001333   2
      11   Lewis        Geer         L.   Y.   .   .   bmse001333   2
      12   Yuri         Kapustin     Y.   .    .   .   bmse001333   2
      13   Oleg         Khovayko     O.   .    .   .   bmse001333   2
      14   David        Landsman     D.   .    .   .   bmse001333   2
      15   David        Lipman       D.   J.   .   .   bmse001333   2
      16   Thomas       Madden       T.   L.   .   .   bmse001333   2
      17   Donna        Maglott      D.   R.   .   .   bmse001333   2
      18   James        Ostell       J.   .    .   .   bmse001333   2
      19   Vadim        Miller       V.   .    .   .   bmse001333   2
      20   Kim          Pruitt       K.   D.   .   .   bmse001333   2
      21   Gregory      Schuler      G.   D.   .   .   bmse001333   2
      22   Edwin        Sequeira     E.   .    .   .   bmse001333   2
      23   Steven       Sherry       S.   T.   .   .   bmse001333   2
      24   Karl         Sirotkin     K.   .    .   .   bmse001333   2
      25   Alexandre    Souvorov     A.   .    .   .   bmse001333   2
      26   Grigory      Starchenko   G.   .    .   .   bmse001333   2
      27   Roman        Tatusov      R.   L.   .   .   bmse001333   2
      28   Tatiana      Tatusova     T.   A.   .   .   bmse001333   2
      29   Lukas        Wagner       L.   .    .   .   bmse001333   2
      30   Eugene       Yaschenko    E.   .    .   .   bmse001333   2
   stop_
save_

save_citation_alatis
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citation_alatis
   _Citation.Entry_ID                     bmse001333
   _Citation.ID                           3
   _Citation.Name                         .
   _Citation.Class                        'reference citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.PubMed_ID                    28534867
   _Citation.DOI                          10.1038/sdata.2017.73
   _Citation.Full_citation                .
   _Citation.Title
;
Unique identifiers for small molecules enable rigorous labeling of their atoms
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev               'Sci. Data'
   _Citation.Journal_name_full            'Scientific Data'
   _Citation.Journal_volume               .
   _Citation.Journal_issue                4
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 .
   _Citation.Journal_CSD                  .
   _Citation.Book_title                   .
   _Citation.Book_chapter_title           .
   _Citation.Book_volume                  .
   _Citation.Book_series                  .
   _Citation.Book_publisher               .
   _Citation.Book_publisher_city          .
   _Citation.Book_ISBN                    .
   _Citation.Conference_title             .
   _Citation.Conference_site              .
   _Citation.Conference_state_province    .
   _Citation.Conference_country           .
   _Citation.Conference_start_date        .
   _Citation.Conference_end_date          .
   _Citation.Conference_abstract_number   .
   _Citation.Thesis_institution           .
   _Citation.Thesis_institution_city      .
   _Citation.Thesis_institution_country   .
   _Citation.WWW_URL                      .
   _Citation.Page_first                   170073
   _Citation.Page_last                    563
   _Citation.Year                         2017
   _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.ORCID
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

      1   Hesam     Dashti      H.   .    .   .   bmse001333   3
      2   William   Westler     W.   M.   .   .   bmse001333   3
      3   John      Markley     J.   L.   .   .   bmse001333   3
      4   Hamid     Eghbalnia   H.   R.   .   .   bmse001333   3
   stop_
save_

save_citation_nmrbot
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citation_nmrbot
   _Citation.Entry_ID                     bmse001333
   _Citation.ID                           4
   _Citation.Name                         .
   _Citation.Class                        'reference citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.PubMed_ID                    PMC3651530
   _Citation.DOI                          10.1007/s11306-012-0490-9
   _Citation.Full_citation                .
   _Citation.Title
;
NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev               Metabolomics
   _Citation.Journal_name_full            Metabolomics
   _Citation.Journal_volume               .
   _Citation.Journal_issue                3
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 1573-3882
   _Citation.Journal_CSD                  .
   _Citation.Book_title                   .
   _Citation.Book_chapter_title           .
   _Citation.Book_volume                  .
   _Citation.Book_series                  .
   _Citation.Book_publisher               .
   _Citation.Book_publisher_city          .
   _Citation.Book_ISBN                    .
   _Citation.Conference_title             .
   _Citation.Conference_site              .
   _Citation.Conference_state_province    .
   _Citation.Conference_country           .
   _Citation.Conference_start_date        .
   _Citation.Conference_end_date          .
   _Citation.Conference_abstract_number   .
   _Citation.Thesis_institution           .
   _Citation.Thesis_institution_city      .
   _Citation.Thesis_institution_country   .
   _Citation.WWW_URL                      .
   _Citation.Page_first                   558
   _Citation.Page_last                    563
   _Citation.Year                         2013
   _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.ORCID
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

      1   Lawrence   Clos       L.   J.   II   .   bmse001333   4
      2   M.         Jofre      M.   F.   .    .   bmse001333   4
      3   James      Ellinger   J.   J.   .    .   bmse001333   4
      4   William    Westler    W.   M.   .    .   bmse001333   4
      5   John       Markley    J.   L.   .    .   bmse001333   4
   stop_
save_


#############################################
#  Molecular system (assembly) description  #
#############################################

save_assembly_1
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      assembly_1
   _Assembly.Entry_ID                          bmse001333
   _Assembly.ID                                1
   _Assembly.Name                              'Tanshinone IIA'
   _Assembly.BMRB_code                         .
   _Assembly.Number_of_components              1
   _Assembly.Organic_ligands                   .
   _Assembly.Metal_ions                        .
   _Assembly.Non_standard_bonds                .
   _Assembly.Ambiguous_conformational_states   .
   _Assembly.Ambiguous_chem_comp_sites         .
   _Assembly.Molecules_in_chemical_exchange    .
   _Assembly.Paramagnetic                      no
   _Assembly.Thiol_state                       'not present'
   _Assembly.Molecular_mass                    .
   _Assembly.Enzyme_commission_number          .
   _Assembly.Details                           .
   _Assembly.DB_query_date                     .
   _Assembly.DB_query_revised_last_date        .

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Asym_ID
      _Entity_assembly.PDB_chain_ID
      _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   'Tanshinone IIA'   1   $entity_1   .   .   yes   native   no   no   .   .   .   bmse001333   1
   stop_

   loop_
      _Atom.Assembly_atom_ID
      _Atom.Entity_assembly_ID
      _Atom.Entity_ID
      _Atom.Comp_index_ID
      _Atom.Seq_ID
      _Atom.Comp_ID
      _Atom.Atom_type_ID
      _Atom.Atom_ID
      _Atom.Type_symbol
      _Atom.PDB_one_letter_code
      _Atom.PDB_strand_ID
      _Atom.PDB_ins_code
      _Atom.PDB_asym_ID
      _Atom.PDB_seq_ID
      _Atom.PDB_comp_ID
      _Atom.PDB_group
      _Atom.PDB_atom_ID
      _Atom.PDB_atom_type
      _Atom.Entry_ID
      _Atom.Assembly_ID

      1    1   1   1   1   BMET001333   .   C1    C   .   .   .   .   .   .   .   .   .   bmse001333   1
      2    1   1   1   1   BMET001333   .   C2    C   .   .   .   .   .   .   .   .   .   bmse001333   1
      3    1   1   1   1   BMET001333   .   C3    C   .   .   .   .   .   .   .   .   .   bmse001333   1
      4    1   1   1   1   BMET001333   .   C4    C   .   .   .   .   .   .   .   .   .   bmse001333   1
      5    1   1   1   1   BMET001333   .   C5    C   .   .   .   .   .   .   .   .   .   bmse001333   1
      6    1   1   1   1   BMET001333   .   C6    C   .   .   .   .   .   .   .   .   .   bmse001333   1
      7    1   1   1   1   BMET001333   .   C7    C   .   .   .   .   .   .   .   .   .   bmse001333   1
      8    1   1   1   1   BMET001333   .   C8    C   .   .   .   .   .   .   .   .   .   bmse001333   1
      9    1   1   1   1   BMET001333   .   C9    C   .   .   .   .   .   .   .   .   .   bmse001333   1
      10   1   1   1   1   BMET001333   .   C10   C   .   .   .   .   .   .   .   .   .   bmse001333   1
      11   1   1   1   1   BMET001333   .   C11   C   .   .   .   .   .   .   .   .   .   bmse001333   1
      12   1   1   1   1   BMET001333   .   C12   C   .   .   .   .   .   .   .   .   .   bmse001333   1
      13   1   1   1   1   BMET001333   .   C13   C   .   .   .   .   .   .   .   .   .   bmse001333   1
      14   1   1   1   1   BMET001333   .   C14   C   .   .   .   .   .   .   .   .   .   bmse001333   1
      15   1   1   1   1   BMET001333   .   C15   C   .   .   .   .   .   .   .   .   .   bmse001333   1
      16   1   1   1   1   BMET001333   .   C16   C   .   .   .   .   .   .   .   .   .   bmse001333   1
      17   1   1   1   1   BMET001333   .   C17   C   .   .   .   .   .   .   .   .   .   bmse001333   1
      18   1   1   1   1   BMET001333   .   C18   C   .   .   .   .   .   .   .   .   .   bmse001333   1
      19   1   1   1   1   BMET001333   .   C19   C   .   .   .   .   .   .   .   .   .   bmse001333   1
      20   1   1   1   1   BMET001333   .   O20   O   .   .   .   .   .   .   .   .   .   bmse001333   1
      21   1   1   1   1   BMET001333   .   O21   O   .   .   .   .   .   .   .   .   .   bmse001333   1
      22   1   1   1   1   BMET001333   .   O22   O   .   .   .   .   .   .   .   .   .   bmse001333   1
      23   1   1   1   1   BMET001333   .   H23   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      24   1   1   1   1   BMET001333   .   H24   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      25   1   1   1   1   BMET001333   .   H25   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      26   1   1   1   1   BMET001333   .   H26   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      27   1   1   1   1   BMET001333   .   H27   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      28   1   1   1   1   BMET001333   .   H28   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      29   1   1   1   1   BMET001333   .   H29   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      30   1   1   1   1   BMET001333   .   H30   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      31   1   1   1   1   BMET001333   .   H31   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      32   1   1   1   1   BMET001333   .   H32   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      33   1   1   1   1   BMET001333   .   H33   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      34   1   1   1   1   BMET001333   .   H34   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      35   1   1   1   1   BMET001333   .   H35   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      36   1   1   1   1   BMET001333   .   H36   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      37   1   1   1   1   BMET001333   .   H37   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      38   1   1   1   1   BMET001333   .   H38   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      39   1   1   1   1   BMET001333   .   H39   H   .   .   .   .   .   .   .   .   .   bmse001333   1
      40   1   1   1   1   BMET001333   .   H40   H   .   .   .   .   .   .   .   .   .   bmse001333   1
   stop_
save_


    ####################################
    #  Biological polymers and ligands #
    ####################################

save_entity_1
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_1
   _Entity.Entry_ID                          bmse001333
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              'Tanshinone IIA'
   _Entity.Type                              non-polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      .
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 .
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code       .
   _Entity.Target_identifier                 .
   _Entity.Polymer_author_defined_seq        .
   _Entity.Polymer_author_seq_details        .
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      .
   _Entity.Nstd_chirality                    .
   _Entity.Nstd_linkage                      no
   _Entity.Nonpolymer_comp_ID                BMET001333
   _Entity.Nonpolymer_comp_label             $Tanshinone_IIA
   _Entity.Number_of_monomers                1
   _Entity.Number_of_nonpolymer_components   1
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                       'not present'
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  .
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    294.34442
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        .

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Auth_seq_ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

      1   1   BMET001333   $Tanshinone_IIA   bmse001333   1
   stop_
save_


    ####################
    #  Natural source  #
    ####################

save_natural_source
   _Entity_natural_src_list.Sf_category    natural_source
   _Entity_natural_src_list.Sf_framecode   natural_source
   _Entity_natural_src_list.Entry_ID       bmse001333
   _Entity_natural_src_list.ID             1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Entity_chimera_segment_ID
      _Entity_natural_src.NCBI_taxonomy_ID
      _Entity_natural_src.Type
      _Entity_natural_src.Common
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Organism_name_common
      _Entity_natural_src.Organism_acronym
      _Entity_natural_src.ICTVdb_decimal_code
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Strain
      _Entity_natural_src.Variant
      _Entity_natural_src.Organ
      _Entity_natural_src.Tissue
      _Entity_natural_src.Tissue_fraction
      _Entity_natural_src.Cell_line
      _Entity_natural_src.Cell_type
      _Entity_natural_src.ATCC_number
      _Entity_natural_src.Organelle
      _Entity_natural_src.Secretion
      _Entity_natural_src.Plasmid
      _Entity_natural_src.Gene_mnemonic
      _Entity_natural_src.Details
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

      1   1   $entity_1   .   na   'multiple natural sources'   yes   na   na   .   .   na   .   na   na   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
   stop_
save_


    #########################
    #  Experimental source  #
    #########################

save_experimental_source
   _Entity_experimental_src_list.Sf_category    experimental_source
   _Entity_experimental_src_list.Sf_framecode   experimental_source
   _Entity_experimental_src_list.Entry_ID       bmse001333
   _Entity_experimental_src_list.ID             1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Entity_chimera_segment_ID
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Host_org_scientific_name
      _Entity_experimental_src.Host_org_name_common
      _Entity_experimental_src.Host_org_details
      _Entity_experimental_src.Host_org_NCBI_taxonomy_ID
      _Entity_experimental_src.Host_org_genus
      _Entity_experimental_src.Host_org_species
      _Entity_experimental_src.Host_org_strain
      _Entity_experimental_src.Host_org_variant
      _Entity_experimental_src.Host_org_ATCC_number
      _Entity_experimental_src.Vector_type
      _Entity_experimental_src.PDBview_host_org_vector_name
      _Entity_experimental_src.PDBview_plasmid_name
      _Entity_experimental_src.Vector_name
      _Entity_experimental_src.Vector_details
      _Entity_experimental_src.Vendor_name
      _Entity_experimental_src.Details
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

      1   1   $entity_1   .   'chemical synthesis'   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
   stop_
save_


    #################################
    #  Polymer residues and ligands #
    #################################

save_Tanshinone_IIA
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      Tanshinone_IIA
   _Chem_comp.Entry_ID                          bmse001333
   _Chem_comp.ID                                BMET001333
   _Chem_comp.Provenance                        BMRB
   _Chem_comp.Name                              'Tanshinone IIA'
   _Chem_comp.Type                              non-polymer
   _Chem_comp.BMRB_code                         BMET001333
   _Chem_comp.PDB_code                          .
   _Chem_comp.Ambiguous_flag                    .
   _Chem_comp.Initial_date                      2020-04-13
   _Chem_comp.Modified_date                     .
   _Chem_comp.Release_status                    .
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   .
   _Chem_comp.Three_letter_code                 .
   _Chem_comp.Number_atoms_all                  40
   _Chem_comp.Number_atoms_nh                   22
   _Chem_comp.Atom_nomenclature_source          .
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code

;
InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
;

   _Chem_comp.Mon_nstd_flag                     .
   _Chem_comp.Mon_nstd_class                    .
   _Chem_comp.Mon_nstd_details                  .
   _Chem_comp.Mon_nstd_parent                   .
   _Chem_comp.Mon_nstd_parent_comp_ID           .
   _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.Std_deriv_chem_comp_name          .
   _Chem_comp.Synonyms                          .
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      no
   _Chem_comp.Aromatic                          yes
   _Chem_comp.Formula                           C19H18O3
   _Chem_comp.Formula_weight                    294.34442
   _Chem_comp.Formula_mono_iso_wt_nat           294.125594436
   _Chem_comp.Formula_mono_iso_wt_13C           313.189336358
   _Chem_comp.Formula_mono_iso_wt_15N           294.125594436
   _Chem_comp.Formula_mono_iso_wt_13C_15N       313.189336358
   _Chem_comp.Image_file_name                   bmse001333.svg
   _Chem_comp.Image_file_format                 SVG
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  bmse001333.mol
   _Chem_comp.Struct_file_format                MOL
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    .
   _Chem_comp.Ideal_coordinates_details         .
   _Chem_comp.Ideal_coordinates_missing_flag    .
   _Chem_comp.Model_coordinates_db_code         .
   _Chem_comp.Processing_site                   .
   _Chem_comp.Vendor                            Avachem
   _Chem_comp.Vendor_product_code               1071
   _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

      'Tanshinone IIA'   name   bmse001333   BMET001333
   stop_

   loop_
      _Chem_comp_descriptor.Descriptor
      _Chem_comp_descriptor.Type
      _Chem_comp_descriptor.Program
      _Chem_comp_descriptor.Program_version
      _Chem_comp_descriptor.Entry_ID
      _Chem_comp_descriptor.Comp_ID

      Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C    SMILES             RDKit       2017.09.3   bmse001333   BMET001333
      Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C    SMILES_CANONICAL   RDKit       2017.09.3   bmse001333   BMET001333
      Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C    SMILES_ISOMERIC    RDKit       2017.09.3   bmse001333   BMET001333
      HYXITZLLTYIPOF-UHFFFAOYSA-N                InChI_KEY          OpenBabel   2.3.2       bmse001333   BMET001333

;
InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
;
                                                 InChI              ALATIS      na          bmse001333   BMET001333
      O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(C)C   SMILES             OpenBabel   2.3.2       bmse001333   BMET001333
      O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(C)C   SMILES_CANONICAL   OpenBabel   2.3.2       bmse001333   BMET001333
   stop_

   loop_
      _Chem_comp_identifier.Identifier
      _Chem_comp_identifier.Type
      _Chem_comp_identifier.Program
      _Chem_comp_identifier.Program_version
      _Chem_comp_identifier.Entry_ID
      _Chem_comp_identifier.Comp_ID

      1,6,6-trimethyl-8,9-dihydro-7H-naphtho[8,7-g][1]benzoxole-10,11-dione   'IUPAC NAME'   http://cactus.nci.nih.gov/chemical/structure   na   bmse001333   BMET001333
   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.BMRB_code
      _Chem_comp_atom.PDB_atom_ID
      _Chem_comp_atom.Alt_atom_ID
      _Chem_comp_atom.Auth_atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Isotope_number
      _Chem_comp_atom.Chirality
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Partial_charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Align
      _Chem_comp_atom.Aromatic_flag
      _Chem_comp_atom.Leaving_atom_flag
      _Chem_comp_atom.Substruct_code
      _Chem_comp_atom.Ionizable
      _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_x_esd
      _Chem_comp_atom.Model_Cartn_y
      _Chem_comp_atom.Model_Cartn_y_esd
      _Chem_comp_atom.Model_Cartn_z
      _Chem_comp_atom.Model_Cartn_z_esd
      _Chem_comp_atom.Model_Cartn_x_ideal
      _Chem_comp_atom.Model_Cartn_y_ideal
      _Chem_comp_atom.Model_Cartn_z_ideal
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Details
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

      C1    .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   1    .   bmse001333   BMET001333
      C2    .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   2    .   bmse001333   BMET001333
      C3    .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   3    .   bmse001333   BMET001333
      C4    .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   4    .   bmse001333   BMET001333
      C5    .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   5    .   bmse001333   BMET001333
      C6    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   6    .   bmse001333   BMET001333
      C7    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   7    .   bmse001333   BMET001333
      C8    .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   8    .   bmse001333   BMET001333
      C9    .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   9    .   bmse001333   BMET001333
      C10   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   10   .   bmse001333   BMET001333
      C11   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   11   .   bmse001333   BMET001333
      C12   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   12   .   bmse001333   BMET001333
      C13   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   13   .   bmse001333   BMET001333
      C14   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   14   .   bmse001333   BMET001333
      C15   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   15   .   bmse001333   BMET001333
      C16   .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   16   .   bmse001333   BMET001333
      C17   .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   17   .   bmse001333   BMET001333
      C18   .   .   .   .   C   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   18   .   bmse001333   BMET001333
      C19   .   .   .   .   C   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   19   .   bmse001333   BMET001333
      O20   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   20   .   bmse001333   BMET001333
      O21   .   .   .   .   O   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   21   .   bmse001333   BMET001333
      O22   .   .   .   .   O   .   .   N   0   .   .   .   .   yes   .   .   .   .   .   .   .   .   .   .   .   .   .   .   22   .   bmse001333   BMET001333
      H23   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   23   .   bmse001333   BMET001333
      H24   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   24   .   bmse001333   BMET001333
      H25   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   25   .   bmse001333   BMET001333
      H26   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   26   .   bmse001333   BMET001333
      H27   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   27   .   bmse001333   BMET001333
      H28   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   28   .   bmse001333   BMET001333
      H29   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   29   .   bmse001333   BMET001333
      H30   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   30   .   bmse001333   BMET001333
      H31   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   31   .   bmse001333   BMET001333
      H32   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   32   .   bmse001333   BMET001333
      H33   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   33   .   bmse001333   BMET001333
      H34   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   34   .   bmse001333   BMET001333
      H35   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   35   .   bmse001333   BMET001333
      H36   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   36   .   bmse001333   BMET001333
      H37   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   37   .   bmse001333   BMET001333
      H38   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   38   .   bmse001333   BMET001333
      H39   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   39   .   bmse001333   BMET001333
      H40   .   .   .   .   H   .   .   N   0   .   .   .   .   no    .   .   .   .   .   .   .   .   .   .   .   .   .   .   40   .   bmse001333   BMET001333
   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.Aromatic_flag
      _Chem_comp_bond.Stereo_config
      _Chem_comp_bond.Ordinal
      _Chem_comp_bond.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

      1    covalent   SING   C1    H23   no    N   1    .   bmse001333   BMET001333
      2    covalent   SING   C1    H24   no    N   2    .   bmse001333   BMET001333
      3    covalent   SING   C1    H25   no    N   3    .   bmse001333   BMET001333
      4    covalent   SING   C2    H26   no    N   4    .   bmse001333   BMET001333
      5    covalent   SING   C2    H27   no    N   5    .   bmse001333   BMET001333
      6    covalent   SING   C2    H28   no    N   6    .   bmse001333   BMET001333
      7    covalent   SING   C3    H29   no    N   7    .   bmse001333   BMET001333
      8    covalent   SING   C3    H30   no    N   8    .   bmse001333   BMET001333
      9    covalent   SING   C3    H31   no    N   9    .   bmse001333   BMET001333
      10   covalent   SING   C4    C5    no    N   10   .   bmse001333   BMET001333
      11   covalent   SING   C4    H32   no    N   11   .   bmse001333   BMET001333
      12   covalent   SING   C4    H33   no    N   12   .   bmse001333   BMET001333
      13   covalent   SING   C5    H34   no    N   13   .   bmse001333   BMET001333
      14   covalent   SING   C5    H35   no    N   14   .   bmse001333   BMET001333
      15   covalent   SING   C6    H36   no    N   15   .   bmse001333   BMET001333
      16   covalent   AROM   C7    C6    yes   N   16   .   bmse001333   BMET001333
      17   covalent   SING   C7    H37   no    N   17   .   bmse001333   BMET001333
      18   covalent   SING   C8    C4    no    N   18   .   bmse001333   BMET001333
      19   covalent   SING   C8    H38   no    N   19   .   bmse001333   BMET001333
      20   covalent   SING   C8    H39   no    N   20   .   bmse001333   BMET001333
      21   covalent   SING   C9    H40   no    N   21   .   bmse001333   BMET001333
      22   covalent   SING   C10   C1    no    N   22   .   bmse001333   BMET001333
      23   covalent   AROM   C10   C9    yes   N   23   .   bmse001333   BMET001333
      24   covalent   SING   C11   C5    no    N   24   .   bmse001333   BMET001333
      25   covalent   AROM   C11   C15   yes   N   25   .   bmse001333   BMET001333
      26   covalent   AROM   C12   C6    yes   N   26   .   bmse001333   BMET001333
      27   covalent   SING   C12   C18   no    N   27   .   bmse001333   BMET001333
      28   covalent   AROM   C13   C7    yes   N   28   .   bmse001333   BMET001333
      29   covalent   AROM   C13   C11   yes   N   29   .   bmse001333   BMET001333
      30   covalent   AROM   C14   C10   yes   N   30   .   bmse001333   BMET001333
      31   covalent   SING   C14   C16   no    N   31   .   bmse001333   BMET001333
      32   covalent   AROM   C15   C12   yes   N   32   .   bmse001333   BMET001333
      33   covalent   SING   C15   C17   no    N   33   .   bmse001333   BMET001333
      34   covalent   SING   C17   C16   no    N   34   .   bmse001333   BMET001333
      35   covalent   AROM   C18   C14   yes   N   35   .   bmse001333   BMET001333
      36   covalent   SING   C19   C2    no    N   36   .   bmse001333   BMET001333
      37   covalent   SING   C19   C3    no    N   37   .   bmse001333   BMET001333
      38   covalent   SING   C19   C8    no    N   38   .   bmse001333   BMET001333
      39   covalent   SING   C19   C13   no    N   39   .   bmse001333   BMET001333
      40   carbonyl   DOUB   O20   C16   no    N   40   .   bmse001333   BMET001333
      41   carbonyl   DOUB   O21   C17   no    N   41   .   bmse001333   BMET001333
      42   covalent   AROM   O22   C9    yes   N   42   .   bmse001333   BMET001333
      43   covalent   AROM   O22   C18   yes   N   43   .   bmse001333   BMET001333
   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   164676   cid   .   .   .   'same molecule'   .   bmse001333   BMET001333
   stop_
save_


#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################

save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         bmse001333
   _Sample.ID                               1
   _Sample.Name                             .
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                   .
   _Sample.Preparation_date                 .
   _Sample.Preparation_expiration_date      .
   _Sample.Polycrystallization_protocol     .
   _Sample.Single_crystal_protocol          .
   _Sample.Crystal_grow_apparatus           .
   _Sample.Crystal_grow_atmosphere          .
   _Sample.Crystal_grow_details             .
   _Sample.Crystal_grow_method              .
   _Sample.Crystal_grow_method_cit_ID       .
   _Sample.Crystal_grow_pH                  .
   _Sample.Crystal_grow_pH_range            .
   _Sample.Crystal_grow_pressure            .
   _Sample.Crystal_grow_pressure_esd        .
   _Sample.Crystal_grow_seeding             .
   _Sample.Crystal_grow_seeding_cit_ID      .
   _Sample.Crystal_grow_temp                .
   _Sample.Crystal_grow_temp_details        .
   _Sample.Crystal_grow_temp_esd            .
   _Sample.Crystal_grow_time                .
   _Sample.Oriented_sample_prep_protocol    .
   _Sample.Lyophilization_cryo_protectant   .
   _Sample.Storage_protocol                 .

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Assembly_ID
      _Sample_component.Assembly_label
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

      1   'Tanshinone IIA'   'natural abundance'   1   $assembly_1   1   $entity_1   .   solute      10      .   .   mg   .   Avachem   'Tanshinone IIA'   1071   bmse001333   1
      2   DMSO               .                     1   $assembly_1   1   $entity_1   .   solvent     100.0   .   .   %    .   .         .                  .      bmse001333   1
      3   TMS                .                     1   $assembly_1   1   $entity_1   .   reference   0.05    .   .   %    .   .         .                  .      bmse001333   1
   stop_
save_


#######################
#  Sample conditions  #
#######################

save_sample_conditions_1
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_1
   _Sample_condition_list.Entry_ID       bmse001333
   _Sample_condition_list.ID             1
   _Sample_condition_list.Name           .
   _Sample_condition_list.Details        .

   loop_
      _Sample_condition_variable.Type
      _Sample_condition_variable.Val
      _Sample_condition_variable.Val_err
      _Sample_condition_variable.Val_units
      _Sample_condition_variable.Entry_ID
      _Sample_condition_variable.Sample_condition_list_ID

      pressure      1     .     atm   bmse001333   1
      temperature   298   0.1   K     bmse001333   1
   stop_
save_


############################
#  Computer software used  #
############################

save_software_alatis
   _Software.Sf_category    software
   _Software.Sf_framecode   software_alatis
   _Software.Entry_ID       bmse001333
   _Software.ID             1
   _Software.Type           .
   _Software.Name           ALATIS
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

      NMRFAM   .   http://alatis.nmrfam.wisc.edu/   bmse001333   1
   stop_

   loop_
      _Task.Software_module
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      .   'atom nomenclature correction'   bmse001333   1
   stop_

   loop_
      _Software_citation.Citation_ID
      _Software_citation.Citation_label
      _Software_citation.Entry_ID
      _Software_citation.Software_ID

      3   $citation_alatis   bmse001333   1
   stop_
save_

save_software_nmrbot
   _Software.Sf_category    software
   _Software.Sf_framecode   software_nmrbot
   _Software.Entry_ID       bmse001333
   _Software.ID             2
   _Software.Type           .
   _Software.Name           NMRBot
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

      NMRFAM   .   http://www.nmrfam.wisc.edu/software/nmrbot/   bmse001333   2
   stop_

   loop_
      _Task.Software_module
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      .   collection   bmse001333   2
   stop_

   loop_
      _Software_citation.Citation_ID
      _Software_citation.Citation_label
      _Software_citation.Entry_ID
      _Software_citation.Software_ID

      4   $citation_nmrbot   bmse001333   2
   stop_
save_

save_software_topspin
   _Software.Sf_category    software
   _Software.Sf_framecode   software_topspin
   _Software.Entry_ID       bmse001333
   _Software.ID             3
   _Software.Type           .
   _Software.Name           TopSpin
   _Software.Version        3
   _Software.DOI            .
   _Software.Details        .

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

      'Bruker Biospin'   .   http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/   bmse001333   3
   stop_

   loop_
      _Task.Software_module
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      .   collection        bmse001333   3
      .   'data analysis'   bmse001333   3
      .   'peak picking'    bmse001333   3
      .   processing        bmse001333   3
   stop_
save_


#########################
#  Experimental detail  #
#########################

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################

save_spectrometer_kerry
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     spectrometer_kerry
   _NMR_spectrometer.Entry_ID         bmse001333
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Name             .
   _NMR_spectrometer.Details          'equipped with SampleJet automated sample changer'
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            'Avance III'
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   500
save_


    #############################
    #  NMR applied experiments  #
    #############################

save_experiment_list
   _Experiment_list.Sf_category    experiment_list
   _Experiment_list.Sf_framecode   experiment_list
   _Experiment_list.Entry_ID       bmse001333
   _Experiment_list.ID             1
   _Experiment_list.Details        .

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.NMR_spec_expt_ID
      _Experiment.NMR_spec_expt_label
      _Experiment.MS_expt_ID
      _Experiment.MS_expt_label
      _Experiment.SAXS_expt_ID
      _Experiment.SAXS_expt_label
      _Experiment.FRET_expt_ID
      _Experiment.FRET_expt_label
      _Experiment.EMR_expt_ID
      _Experiment.EMR_expt_label
      _Experiment.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_volume
      _Experiment.Sample_volume_units
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.Sample_spinning_rate
      _Experiment.Sample_angle
      _Experiment.NMR_tube_type
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.NMR_spectrometer_probe_ID
      _Experiment.NMR_spectrometer_probe_label
      _Experiment.NMR_spectral_processing_ID
      _Experiment.NMR_spectral_processing_label
      _Experiment.Mass_spectrometer_ID
      _Experiment.Mass_spectrometer_label
      _Experiment.Xray_instrument_ID
      _Experiment.Xray_instrument_label
      _Experiment.Fluorescence_instrument_ID
      _Experiment.Fluorescence_instrument_label
      _Experiment.EMR_instrument_ID
      _Experiment.EMR_instrument_label
      _Experiment.Chromatographic_system_ID
      _Experiment.Chromatographic_system_label
      _Experiment.Chromatographic_column_ID
      _Experiment.Chromatographic_column_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

      1    '1D 1H'                       yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      2    '2D 1H-1H TOCSY'              yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      3    '1D 13C'                      yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      4    '1D DEPT90'                   yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      5    '1D DEPT135'                  yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      6    '2D 1H-13C HSQC'              yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      7    '2D 1H-13C HSQC SW small'     yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      8    '2D 1H-13C HMBC'              yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      9    '2D 1H-1H COSY'               yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      10   '2D 1H-13C HSQC-TOCSY-ADIA'   yes   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $spectrometer_kerry   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
   stop_

   loop_
      _Experiment_file.Experiment_ID
      _Experiment_file.Experiment_name
      _Experiment_file.Name
      _Experiment_file.Type
      _Experiment_file.Content
      _Experiment_file.Directory_path
      _Experiment_file.Details
      _Experiment_file.Entry_ID
      _Experiment_file.Experiment_list_ID

      1    .   1                               text/directory   'NMR experiment directory'   nmr/set01                                     '1D 1H'                       bmse001333   1
      1    .   1D_1H.png                       image/png        'Spectral image'             nmr/set01/spectra/1D_1H                       .                             bmse001333   1
      1    .   1D_1H.xml                       text/xml         'Peak list'                  nmr/set01/transitions/1D_1H                   'TopSpin XML'                 bmse001333   1
      2    .   2                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-1H TOCSY'              bmse001333   1
      2    .   2D_1H-1H_TOCSY.png              image/png        'Spectral image'             nmr/set01/spectra/2D_1H-1H_TOCSY              .                             bmse001333   1
      3    .   1D_13C.png                      image/png        'Spectral image'             nmr/set01/spectra/1D_13C                      .                             bmse001333   1
      3    .   1D_13C.xml                      text/xml         'Peak list'                  nmr/set01/transitions/1D_13C                  'TopSpin XML'                 bmse001333   1
      3    .   3                               text/directory   'NMR experiment directory'   nmr/set01                                     '1D 13C'                      bmse001333   1
      4    .   1D_DEPT90.png                   image/png        'Spectral image'             nmr/set01/spectra/1D_DEPT90                   .                             bmse001333   1
      4    .   1D_DEPT90.xml                   text/xml         'Peak list'                  nmr/set01/transitions/1D_DEPT90               'TopSpin XML'                 bmse001333   1
      4    .   4                               text/directory   'NMR experiment directory'   nmr/set01                                     '1D DEPT90'                   bmse001333   1
      5    .   1D_DEPT135.png                  image/png        'Spectral image'             nmr/set01/spectra/1D_DEPT135                  .                             bmse001333   1
      5    .   1D_DEPT135.xml                  text/xml         'Peak list'                  nmr/set01/transitions/1D_DEPT135              'TopSpin XML'                 bmse001333   1
      5    .   5                               text/directory   'NMR experiment directory'   nmr/set01                                     '1D DEPT135'                  bmse001333   1
      6    .   2D_1H-13C_HSQC.png              image/png        'Spectral image'             nmr/set01/spectra/2D_1H-13C_HSQC              .                             bmse001333   1
      6    .   2D_1H-13C_HSQC.xml              text/xml         'Peak list'                  nmr/set01/transitions/2D_1H-13C_HSQC          'TopSpin XML'                 bmse001333   1
      6    .   6                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HSQC'              bmse001333   1
      7    .   7                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HSQC SW small'     bmse001333   1
      8    .   2D_1H-13C_HMBC.png              image/png        'Spectral image'             nmr/set01/spectra/2D_1H-13C_HMBC              .                             bmse001333   1
      8    .   8                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HMBC'              bmse001333   1
      9    .   2D_1H-1H_COSY.png               image/png        'Spectral image'             nmr/set01/spectra/2D_1H-1H_COSY               .                             bmse001333   1
      9    .   9                               text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-1H COSY'               bmse001333   1
      10   .   10                              text/directory   'NMR experiment directory'   nmr/set01                                     '2D 1H-13C HSQC-TOCSY-ADIA'   bmse001333   1
      10   .   2D_1H-13C_HSQC-TOCSY-ADIA.png   image/png        'Spectral image'             nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA   .                             bmse001333   1
   stop_
save_


####################
#  NMR parameters  #
####################

    ##############################
    #  Assigned chemical shifts  #
    ##############################

	################################
	#  Chemical shift referencing  #
	################################

save_chem_shift_reference_TMS
   _Chem_shift_reference.Sf_category    chem_shift_reference
   _Chem_shift_reference.Sf_framecode   chem_shift_reference_TMS
   _Chem_shift_reference.Entry_ID       bmse001333
   _Chem_shift_reference.ID             1
   _Chem_shift_reference.Name           .
   _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.Concentration_val
      _Chem_shift_ref.Concentration_units
      _Chem_shift_ref.Solvent
      _Chem_shift_ref.Rank
      _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.External_ref_loc
      _Chem_shift_ref.External_ref_sample_geometry
      _Chem_shift_ref.External_ref_axis
      _Chem_shift_ref.Ref_correction_type
      _Chem_shift_ref.Correction_val
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

      C   13   TMS   'methyl carbons'   .   .   .   .   ppm   0.0   internal   direct   1.0   .   .   .   .   .   bmse001333   1
      H   1    TMS   'methyl protons'   .   .   .   .   ppm   0.0   internal   direct   1.0   .   .   .   .   .   bmse001333   1
   stop_
save_


     ###################################
     #  Assigned chemical shift lists  #
     ###################################

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################

save_chem_shift_set01
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  chem_shift_set01
   _Assigned_chem_shift_list.Entry_ID                      bmse001333
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Name                          .
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label   $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label    $chem_shift_reference_TMS
   _Assigned_chem_shift_list.Chem_shift_1H_err             .
   _Assigned_chem_shift_list.Chem_shift_13C_err            .
   _Assigned_chem_shift_list.Chem_shift_15N_err            .
   _Assigned_chem_shift_list.Chem_shift_31P_err            .
   _Assigned_chem_shift_list.Chem_shift_2H_err             .
   _Assigned_chem_shift_list.Chem_shift_19F_err            .
   _Assigned_chem_shift_list.Error_derivation_method       .
   _Assigned_chem_shift_list.Details                       .
   _Assigned_chem_shift_list.Text_data_format              .
   _Assigned_chem_shift_list.Text_data                     .

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Sample_state
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

      1    '1D 1H'                       1   $sample_1   .   bmse001333   1
      2    '2D 1H-1H TOCSY'              1   $sample_1   .   bmse001333   1
      3    '1D 13C'                      1   $sample_1   .   bmse001333   1
      4    '1D DEPT90'                   1   $sample_1   .   bmse001333   1
      5    '1D DEPT135'                  1   $sample_1   .   bmse001333   1
      6    '2D 1H-13C HSQC'              1   $sample_1   .   bmse001333   1
      7    '2D 1H-13C HSQC SW small'     1   $sample_1   .   bmse001333   1
      8    '2D 1H-13C HMBC'              1   $sample_1   .   bmse001333   1
      9    '2D 1H-1H COSY'               1   $sample_1   .   bmse001333   1
      10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   .   bmse001333   1
   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

      3   $software_topspin   .   .   bmse001333   1
   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_assembly_asym_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Ambiguity_set_ID
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

      1    1    1   .   1   1   1   BMET001333   C1    C   13   8.5835     .   .   1   .   .   1    .   .   .   .   .   .   bmse001333   1
      2    2    1   .   1   1   1   BMET001333   C2    C   13   31.4916    .   .   1   .   .   2    .   .   .   .   .   .   bmse001333   1
      3    3    1   .   1   1   1   BMET001333   C3    C   13   31.4916    .   .   1   .   .   3    .   .   .   .   .   .   bmse001333   1
      4    4    1   .   1   1   1   BMET001333   C4    C   13   18.7514    .   .   1   .   .   4    .   .   .   .   .   .   bmse001333   1
      5    5    1   .   1   1   1   BMET001333   C5    C   13   29.541     .   .   1   .   .   5    .   .   .   .   .   .   bmse001333   1
      6    6    1   .   1   1   1   BMET001333   C6    C   13   119.9088   .   .   4   1   .   6    .   .   .   .   .   .   bmse001333   1
      7    7    1   .   1   1   1   BMET001333   C7    C   13   133.4722   .   .   4   1   .   6    .   .   .   .   .   .   bmse001333   1
      8    8    1   .   1   1   1   BMET001333   C8    C   13   37.4025    .   .   1   .   .   7    .   .   .   .   .   .   bmse001333   1
      9    9    1   .   1   1   1   BMET001333   C9    C   13   142.3435   .   .   1   .   .   8    .   .   .   .   .   .   bmse001333   1
      10   10   1   .   1   1   1   BMET001333   C10   C   13   119.5045   .   .   1   .   .   9    .   .   .   .   .   .   bmse001333   1
      11   11   1   .   1   1   1   BMET001333   C11   C   13   126.5298   .   .   1   .   .   10   .   .   .   .   .   .   bmse001333   1
      12   12   1   .   1   1   1   BMET001333   C12   C   13   126.7275   .   .   1   .   .   11   .   .   .   .   .   .   bmse001333   1
      13   13   1   .   1   1   1   BMET001333   C13   C   13   149.2869   .   .   1   .   .   12   .   .   .   .   .   .   bmse001333   1
      14   14   1   .   1   1   1   BMET001333   C14   C   13   142.8497   .   .   1   .   .   13   .   .   .   .   .   .   bmse001333   1
      15   15   1   .   1   1   1   BMET001333   C15   C   13   120.042    .   .   1   .   .   14   .   .   .   .   .   .   bmse001333   1
      16   16   1   .   1   1   1   BMET001333   C16   C   13   175.0536   .   .   1   .   .   15   .   .   .   .   .   .   bmse001333   1
      17   17   1   .   1   1   1   BMET001333   C17   C   13   182.4882   .   .   1   .   .   16   .   .   .   .   .   .   bmse001333   1
      18   18   1   .   1   1   1   BMET001333   C18   C   13   160.4724   .   .   1   .   .   17   .   .   .   .   .   .   bmse001333   1
      19   19   1   .   1   1   1   BMET001333   C19   C   13   34.3389    .   .   1   .   .   18   .   .   .   .   .   .   bmse001333   1
      20   23   1   .   1   1   1   BMET001333   H23   H   1    2.1579     .   .   1   .   .   19   .   .   .   .   .   .   bmse001333   1
      21   24   1   .   1   1   1   BMET001333   H24   H   1    2.1579     .   .   1   .   .   20   .   .   .   .   .   .   bmse001333   1
      22   25   1   .   1   1   1   BMET001333   H25   H   1    2.1579     .   .   1   .   .   21   .   .   .   .   .   .   bmse001333   1
      23   26   1   .   1   1   1   BMET001333   H26   H   1    1.2766     .   .   1   .   .   22   .   .   .   .   .   .   bmse001333   1
      24   27   1   .   1   1   1   BMET001333   H27   H   1    1.2766     .   .   1   .   .   23   .   .   .   .   .   .   bmse001333   1
      25   28   1   .   1   1   1   BMET001333   H28   H   1    1.2766     .   .   1   .   .   24   .   .   .   .   .   .   bmse001333   1
      26   29   1   .   1   1   1   BMET001333   H29   H   1    1.2766     .   .   1   .   .   25   .   .   .   .   .   .   bmse001333   1
      27   30   1   .   1   1   1   BMET001333   H30   H   1    1.2766     .   .   1   .   .   26   .   .   .   .   .   .   bmse001333   1
      28   31   1   .   1   1   1   BMET001333   H31   H   1    1.2766     .   .   1   .   .   27   .   .   .   .   .   .   bmse001333   1
      29   32   1   .   1   1   1   BMET001333   H32   H   1    1.7214     .   .   1   .   .   28   .   .   .   .   .   .   bmse001333   1
      30   33   1   .   1   1   1   BMET001333   H33   H   1    1.7214     .   .   1   .   .   29   .   .   .   .   .   .   bmse001333   1
      31   34   1   .   1   1   1   BMET001333   H34   H   1    3.0598     .   .   1   .   .   30   .   .   .   .   .   .   bmse001333   1
      32   35   1   .   1   1   1   BMET001333   H35   H   1    3.0598     .   .   1   .   .   31   .   .   .   .   .   .   bmse001333   1
      33   36   1   .   1   1   1   BMET001333   H36   H   1    7.7999     .   .   4   2   .   32   .   .   .   .   .   .   bmse001333   1
      34   37   1   .   1   1   1   BMET001333   H37   H   1    7.5703     .   .   4   2   .   32   .   .   .   .   .   .   bmse001333   1
      35   38   1   .   1   1   1   BMET001333   H38   H   1    1.6102     .   .   1   .   .   33   .   .   .   .   .   .   bmse001333   1
      36   39   1   .   1   1   1   BMET001333   H39   H   1    1.6102     .   .   1   .   .   34   .   .   .   .   .   .   bmse001333   1
      37   40   1   .   1   1   1   BMET001333   H40   H   1    7.7068     .   .   1   .   .   35   .   .   .   .   .   .   bmse001333   1
   stop_

   loop_
      _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
      _Ambiguous_atom_chem_shift.Atom_chem_shift_ID
      _Ambiguous_atom_chem_shift.Entry_ID
      _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID

      1   6    bmse001333   1
      1   7    bmse001333   1
      2   33   bmse001333   1
      2   34   bmse001333   1
   stop_
save_


    #########################
    #  Spectral peak lists  #
    #########################

save_spectral_peaks_1D_1H_set01
   _Spectral_peak_list.Sf_category                      spectral_peak_list
   _Spectral_peak_list.Sf_framecode                     spectral_peaks_1D_1H_set01
   _Spectral_peak_list.Entry_ID                         bmse001333
   _Spectral_peak_list.ID                               1
   _Spectral_peak_list.Name                             .
   _Spectral_peak_list.Sample_ID                        1
   _Spectral_peak_list.Sample_label                     $sample_1
   _Spectral_peak_list.Sample_condition_list_ID         1
   _Spectral_peak_list.Sample_condition_list_label      $sample_conditions_1
   _Spectral_peak_list.Chem_shift_reference_ID          1
   _Spectral_peak_list.Chem_shift_reference_label       $chem_shift_reference_TMS
   _Spectral_peak_list.Experiment_ID                    1
   _Spectral_peak_list.Experiment_name                  '1D 1H'
   _Spectral_peak_list.Experiment_class                 .
   _Spectral_peak_list.Experiment_type                  .
   _Spectral_peak_list.Number_of_spectral_dimensions    1
   _Spectral_peak_list.Chemical_shift_list              .
   _Spectral_peak_list.Assigned_chem_shift_list_ID      1
   _Spectral_peak_list.Assigned_chem_shift_list_label   $chem_shift_set01
   _Spectral_peak_list.Details                          'F1: 1H'
   _Spectral_peak_list.Text_data_format                 .
   _Spectral_peak_list.Text_data                        .

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Axis_code
      _Spectral_dim.Spectrometer_frequency
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Under_sampling_type
      _Spectral_dim.Sweep_width
      _Spectral_dim.Sweep_width_units
      _Spectral_dim.Value_first_point
      _Spectral_dim.Absolute_peak_positions
      _Spectral_dim.Acquisition
      _Spectral_dim.Center_frequency_offset
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

      1   .   .   H   1   'Full H'   .   .   16.03   ppm   .   .   .   .   .   .   bmse001333   1
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

      3   $software_topspin   .   .   bmse001333   1
   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Peak_ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

      1    .   .   .   bmse001333   1
      2    .   .   .   bmse001333   1
      3    .   .   .   bmse001333   1
      4    .   .   .   bmse001333   1
      5    .   .   .   bmse001333   1
      6    .   .   .   bmse001333   1
      7    .   .   .   bmse001333   1
      8    .   .   .   bmse001333   1
      9    .   .   .   bmse001333   1
      10   .   .   .   bmse001333   1
      11   .   .   .   bmse001333   1
      12   .   .   .   bmse001333   1
      13   .   .   .   bmse001333   1
      14   .   .   .   bmse001333   1
      15   .   .   .   bmse001333   1
      16   .   .   .   bmse001333   1
      17   .   .   .   bmse001333   1
      18   .   .   .   bmse001333   1
      19   .   .   .   bmse001333   1
      20   .   .   .   bmse001333   1
      21   .   .   .   bmse001333   1
      22   .   .   .   bmse001333   1
      23   .   .   .   bmse001333   1
      24   .   .   .   bmse001333   1
      25   .   .   .   bmse001333   1
      26   .   .   .   bmse001333   1
      27   .   .   .   bmse001333   1
      28   .   .   .   bmse001333   1
      29   .   .   .   bmse001333   1
      30   .   .   .   bmse001333   1
      31   .   .   .   bmse001333   1
      32   .   .   .   bmse001333   1
      33   .   .   .   bmse001333   1
      34   .   .   .   bmse001333   1
      35   .   .   .   bmse001333   1
      36   .   .   .   bmse001333   1
      37   .   .   .   bmse001333   1
      38   .   .   .   bmse001333   1
      39   .   .   .   bmse001333   1
      40   .   .   .   bmse001333   1
      41   .   .   .   bmse001333   1
      42   .   .   .   bmse001333   1
      43   .   .   .   bmse001333   1
      44   .   .   .   bmse001333   1
      45   .   .   .   bmse001333   1
      46   .   .   .   bmse001333   1
      47   .   .   .   bmse001333   1
      48   .   .   .   bmse001333   1
      49   .   .   .   bmse001333   1
      50   .   .   .   bmse001333   1
      51   .   .   .   bmse001333   1
      52   .   .   .   bmse001333   1
      53   .   .   .   bmse001333   1
      54   .   .   .   bmse001333   1
   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Peak_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

      1    .   0.1178203    .   'relative height'   bmse001333   1
      2    .   0.1320907    .   'relative height'   bmse001333   1
      3    .   0.09562852   .   'relative height'   bmse001333   1
      4    .   0.09270851   .   'relative height'   bmse001333   1
      5    .   0.1072748    .   'relative height'   bmse001333   1
      6    .   0.0921012    .   'relative height'   bmse001333   1
      7    .   0.02325254   .   'relative height'   bmse001333   1
      8    .   0.02411036   .   'relative height'   bmse001333   1
      9    .   0.02492377   .   'relative height'   bmse001333   1
      10   .   0.02693724   .   'relative height'   bmse001333   1
      11   .   0.02853169   .   'relative height'   bmse001333   1
      12   .   0.03010789   .   'relative height'   bmse001333   1
      13   .   0.03149663   .   'relative height'   bmse001333   1
      14   .   0.03313286   .   'relative height'   bmse001333   1
      15   .   0.03545526   .   'relative height'   bmse001333   1
      16   .   0.03710608   .   'relative height'   bmse001333   1
      17   .   0.03857654   .   'relative height'   bmse001333   1
      18   .   0.0401349    .   'relative height'   bmse001333   1
      19   .   0.04230812   .   'relative height'   bmse001333   1
      20   .   0.04556334   .   'relative height'   bmse001333   1
      21   .   0.0489929    .   'relative height'   bmse001333   1
      22   .   0.05221199   .   'relative height'   bmse001333   1
      23   .   0.05495511   .   'relative height'   bmse001333   1
      24   .   0.05772217   .   'relative height'   bmse001333   1
      25   .   0.06590344   .   'relative height'   bmse001333   1
      26   .   0.06997691   .   'relative height'   bmse001333   1
      27   .   0.07428832   .   'relative height'   bmse001333   1
      28   .   0.1140211    .   'relative height'   bmse001333   1
      29   .   0.02670608   .   'relative height'   bmse001333   1
      30   .   0.07783731   .   'relative height'   bmse001333   1
      31   .   0.1518852    .   'relative height'   bmse001333   1
      32   .   0.07562481   .   'relative height'   bmse001333   1
      33   .   0.07868422   .   'relative height'   bmse001333   1
      34   .   0.1440125    .   'relative height'   bmse001333   1
      35   .   0.1841656    .   'relative height'   bmse001333   1
      36   .   0.1301118    .   'relative height'   bmse001333   1
      37   .   0.06091346   .   'relative height'   bmse001333   1
      38   .   0.4850873    .   'relative height'   bmse001333   1
      39   .   0.4743275    .   'relative height'   bmse001333   1
      40   .   0.02372177   .   'relative height'   bmse001333   1
      41   .   0.05839933   .   'relative height'   bmse001333   1
      42   .   0.06349152   .   'relative height'   bmse001333   1
      43   .   0.07829788   .   'relative height'   bmse001333   1
      44   .   0.06458389   .   'relative height'   bmse001333   1
      45   .   0.07205741   .   'relative height'   bmse001333   1
      46   .   0.02737263   .   'relative height'   bmse001333   1
      47   .   0.02828795   .   'relative height'   bmse001333   1
      48   .   0.1085184    .   'relative height'   bmse001333   1
      49   .   0.08690991   .   'relative height'   bmse001333   1
      50   .   0.08035412   .   'relative height'   bmse001333   1
      51   .   0.07182833   .   'relative height'   bmse001333   1
      52   .   0.06599407   .   'relative height'   bmse001333   1
      53   .   0.05923119   .   'relative height'   bmse001333   1
      54   .   1.184258     .   'relative height'   bmse001333   1
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Peak_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Line_width_val
      _Spectral_transition_char.Line_width_val_err
      _Spectral_transition_char.Phase_val
      _Spectral_transition_char.Phase_val_err
      _Spectral_transition_char.Decay_rate_val
      _Spectral_transition_char.Decay_rate_val_err
      _Spectral_transition_char.Bounding_box_upper_val
      _Spectral_transition_char.Bounding_box_lower_val
      _Spectral_transition_char.Bounding_box_width_val
      _Spectral_transition_char.Derivation_method_ID
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

      1    .   1   7.815429   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      2    .   1   7.799102   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      3    .   1   7.715206   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      4    .   1   7.712613   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      5    .   1   7.582104   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      6    .   1   7.565848   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      7    .   1   3.414247   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      8    .   1   3.413269   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      9    .   1   3.412216   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      10   .   1   3.411221   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      11   .   1   3.410279   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      12   .   1   3.409303   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      13   .   1   3.408334   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      14   .   1   3.40731    .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      15   .   1   3.406353   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      16   .   1   3.405397   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      17   .   1   3.404441   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      18   .   1   3.403427   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      19   .   1   3.402405   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      20   .   1   3.401395   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      21   .   1   3.400419   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      22   .   1   3.399474   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      23   .   1   3.398527   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      24   .   1   3.397493   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      25   .   1   3.39554    .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      26   .   1   3.394526   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      27   .   1   3.393581   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      28   .   1   3.388662   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      29   .   1   3.336623   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      30   .   1   3.08199    .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      31   .   1   3.069484   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      32   .   1   3.056785   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      33   .   1   2.511306   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      34   .   1   2.50793    .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      35   .   1   2.504383   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      36   .   1   2.500865   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      37   .   1   2.497609   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      38   .   1   2.167872   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      39   .   1   2.165452   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      40   .   1   1.74598    .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      41   .   1   1.733652   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      42   .   1   1.727426   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      43   .   1   1.722419   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      44   .   1   1.714964   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      45   .   1   1.710369   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      46   .   1   1.702385   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      47   .   1   1.697841   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      48   .   1   1.623067   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      49   .   1   1.618646   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      50   .   1   1.611235   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      51   .   1   1.606121   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      52   .   1   1.600193   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      53   .   1   1.295529   .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
      54   .   1   1.27939    .   .   .   .   .   .   .   .   .   .   .   bmse001333   1
   stop_
save_

save_spectral_peaks_1D_13C_set01
   _Spectral_peak_list.Sf_category                      spectral_peak_list
   _Spectral_peak_list.Sf_framecode                     spectral_peaks_1D_13C_set01
   _Spectral_peak_list.Entry_ID                         bmse001333
   _Spectral_peak_list.ID                               2
   _Spectral_peak_list.Name                             .
   _Spectral_peak_list.Sample_ID                        1
   _Spectral_peak_list.Sample_label                     $sample_1
   _Spectral_peak_list.Sample_condition_list_ID         1
   _Spectral_peak_list.Sample_condition_list_label      $sample_conditions_1
   _Spectral_peak_list.Chem_shift_reference_ID          1
   _Spectral_peak_list.Chem_shift_reference_label       $chem_shift_reference_TMS
   _Spectral_peak_list.Experiment_ID                    3
   _Spectral_peak_list.Experiment_name                  '1D 13C'
   _Spectral_peak_list.Experiment_class                 .
   _Spectral_peak_list.Experiment_type                  .
   _Spectral_peak_list.Number_of_spectral_dimensions    1
   _Spectral_peak_list.Chemical_shift_list              .
   _Spectral_peak_list.Assigned_chem_shift_list_ID      1
   _Spectral_peak_list.Assigned_chem_shift_list_label   $chem_shift_set01
   _Spectral_peak_list.Details                          'F1: 13C'
   _Spectral_peak_list.Text_data_format                 .
   _Spectral_peak_list.Text_data                        .

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Axis_code
      _Spectral_dim.Spectrometer_frequency
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Under_sampling_type
      _Spectral_dim.Sweep_width
      _Spectral_dim.Sweep_width_units
      _Spectral_dim.Value_first_point
      _Spectral_dim.Absolute_peak_positions
      _Spectral_dim.Acquisition
      _Spectral_dim.Center_frequency_offset
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

      1   .   .   C   13   'Full C'   .   .   248.61   ppm   .   .   .   .   .   .   bmse001333   2
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

      3   $software_topspin   .   .   bmse001333   2
   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Peak_ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

      1    .   .   .   bmse001333   2
      2    .   .   .   bmse001333   2
      3    .   .   .   bmse001333   2
      4    .   .   .   bmse001333   2
      5    .   .   .   bmse001333   2
      6    .   .   .   bmse001333   2
      7    .   .   .   bmse001333   2
      8    .   .   .   bmse001333   2
      9    .   .   .   bmse001333   2
      10   .   .   .   bmse001333   2
      11   .   .   .   bmse001333   2
      12   .   .   .   bmse001333   2
      13   .   .   .   bmse001333   2
      14   .   .   .   bmse001333   2
      15   .   .   .   bmse001333   2
      16   .   .   .   bmse001333   2
      17   .   .   .   bmse001333   2
      18   .   .   .   bmse001333   2
   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Peak_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

      1    .   0.09921251   .   'relative height'   bmse001333   2
      2    .   0.1115885    .   'relative height'   bmse001333   2
      3    .   0.08802815   .   'relative height'   bmse001333   2
      4    .   0.1165954    .   'relative height'   bmse001333   2
      5    .   0.1257408    .   'relative height'   bmse001333   2
      6    .   0.222256     .   'relative height'   bmse001333   2
      7    .   0.2089981    .   'relative height'   bmse001333   2
      8    .   0.1160142    .   'relative height'   bmse001333   2
      9    .   0.1140272    .   'relative height'   bmse001333   2
      10   .   0.1540823    .   'relative height'   bmse001333   2
      11   .   0.1933159    .   'relative height'   bmse001333   2
      12   .   0.09398955   .   'relative height'   bmse001333   2
      13   .   0.2176851    .   'relative height'   bmse001333   2
      14   .   0.2410897    .   'relative height'   bmse001333   2
      15   .   0.4868971    .   'relative height'   bmse001333   2
      16   .   0.2101814    .   'relative height'   bmse001333   2
      17   .   0.2179184    .   'relative height'   bmse001333   2
      18   .   0.2886253    .   'relative height'   bmse001333   2
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Peak_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Line_width_val
      _Spectral_transition_char.Line_width_val_err
      _Spectral_transition_char.Phase_val
      _Spectral_transition_char.Phase_val_err
      _Spectral_transition_char.Decay_rate_val
      _Spectral_transition_char.Decay_rate_val_err
      _Spectral_transition_char.Bounding_box_upper_val
      _Spectral_transition_char.Bounding_box_lower_val
      _Spectral_transition_char.Bounding_box_width_val
      _Spectral_transition_char.Derivation_method_ID
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

      1    .   1   182.488235   .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      2    .   1   175.053635   .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      3    .   1   160.472351   .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      4    .   1   149.286896   .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      5    .   1   142.849701   .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      6    .   1   142.34346    .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      7    .   1   133.472244   .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      8    .   1   126.727478   .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      9    .   1   126.529762   .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      10   .   1   120.04203    .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      11   .   1   119.908829   .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      12   .   1   119.504547   .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      13   .   1   37.402534    .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      14   .   1   34.338879    .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      15   .   1   31.491566    .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      16   .   1   29.540991    .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      17   .   1   18.751368    .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
      18   .   1   8.583543     .   .   .   .   .   .   .   .   .   .   .   bmse001333   2
   stop_

   loop_
      _Assigned_spectral_transition.Spectral_transition_ID
      _Assigned_spectral_transition.Spectral_dim_ID
      _Assigned_spectral_transition.Contribution_fractional_val
      _Assigned_spectral_transition.Peak_ID
      _Assigned_spectral_transition.Set_ID
      _Assigned_spectral_transition.Magnetization_linkage_ID
      _Assigned_spectral_transition.Assembly_atom_ID
      _Assigned_spectral_transition.Val
      _Assigned_spectral_transition.Assigned_chem_shift_list_ID
      _Assigned_spectral_transition.Atom_chem_shift_ID
      _Assigned_spectral_transition.Entity_assembly_ID
      _Assigned_spectral_transition.Entity_ID
      _Assigned_spectral_transition.Comp_index_ID
      _Assigned_spectral_transition.Comp_ID
      _Assigned_spectral_transition.Atom_ID
      _Assigned_spectral_transition.Figure_of_merit
      _Assigned_spectral_transition.Resonance_ID
      _Assigned_spectral_transition.Details
      _Assigned_spectral_transition.Entry_ID
      _Assigned_spectral_transition.Spectral_peak_list_ID

      1    1   .   .   .   .   17   182.488235   1   .   1   1   1   BMET001333   C17   .   .   .   bmse001333   2
      2    1   .   .   .   .   16   175.053635   1   .   1   1   1   BMET001333   C16   .   .   .   bmse001333   2
      3    1   .   .   .   .   18   160.472351   1   .   1   1   1   BMET001333   C18   .   .   .   bmse001333   2
      4    1   .   .   .   .   13   149.286896   1   .   1   1   1   BMET001333   C13   .   .   .   bmse001333   2
      5    1   .   .   .   .   14   142.849701   1   .   1   1   1   BMET001333   C14   .   .   .   bmse001333   2
      6    1   .   .   .   .   9    142.34346    1   .   1   1   1   BMET001333   C9    .   .   .   bmse001333   2
      8    1   .   .   .   .   12   126.727478   1   .   1   1   1   BMET001333   C12   .   .   .   bmse001333   2
      9    1   .   .   .   .   11   126.529762   1   .   1   1   1   BMET001333   C11   .   .   .   bmse001333   2
      10   1   .   .   .   .   15   120.04203    1   .   1   1   1   BMET001333   C15   .   .   .   bmse001333   2
      12   1   .   .   .   .   10   119.504547   1   .   1   1   1   BMET001333   C10   .   .   .   bmse001333   2
      13   1   .   .   .   .   8    37.402534    1   .   1   1   1   BMET001333   C8    .   .   .   bmse001333   2
      14   1   .   .   .   .   19   34.338879    1   .   1   1   1   BMET001333   C19   .   .   .   bmse001333   2
      15   1   .   .   .   .   2    31.491566    1   .   1   1   1   BMET001333   C2    .   .   .   bmse001333   2
      16   1   .   .   .   .   5    29.540991    1   .   1   1   1   BMET001333   C5    .   .   .   bmse001333   2
      17   1   .   .   .   .   4    18.751368    1   .   1   1   1   BMET001333   C4    .   .   .   bmse001333   2
      18   1   .   .   .   .   1    8.583543     1   .   1   1   1   BMET001333   C1    .   .   .   bmse001333   2
   stop_
save_

save_spectral_peaks_1D_DEPT90_set01
   _Spectral_peak_list.Sf_category                      spectral_peak_list
   _Spectral_peak_list.Sf_framecode                     spectral_peaks_1D_DEPT90_set01
   _Spectral_peak_list.Entry_ID                         bmse001333
   _Spectral_peak_list.ID                               3
   _Spectral_peak_list.Name                             .
   _Spectral_peak_list.Sample_ID                        1
   _Spectral_peak_list.Sample_label                     $sample_1
   _Spectral_peak_list.Sample_condition_list_ID         1
   _Spectral_peak_list.Sample_condition_list_label      $sample_conditions_1
   _Spectral_peak_list.Chem_shift_reference_ID          1
   _Spectral_peak_list.Chem_shift_reference_label       $chem_shift_reference_TMS
   _Spectral_peak_list.Experiment_ID                    4
   _Spectral_peak_list.Experiment_name                  '1D DEPT90'
   _Spectral_peak_list.Experiment_class                 .
   _Spectral_peak_list.Experiment_type                  .
   _Spectral_peak_list.Number_of_spectral_dimensions    1
   _Spectral_peak_list.Chemical_shift_list              .
   _Spectral_peak_list.Assigned_chem_shift_list_ID      1
   _Spectral_peak_list.Assigned_chem_shift_list_label   $chem_shift_set01
   _Spectral_peak_list.Details                          'F1: 13C'
   _Spectral_peak_list.Text_data_format                 .
   _Spectral_peak_list.Text_data                        .

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Axis_code
      _Spectral_dim.Spectrometer_frequency
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Under_sampling_type
      _Spectral_dim.Sweep_width
      _Spectral_dim.Sweep_width_units
      _Spectral_dim.Value_first_point
      _Spectral_dim.Absolute_peak_positions
      _Spectral_dim.Acquisition
      _Spectral_dim.Center_frequency_offset
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

      1   .   .   C   13   'Full C'   .   .   236.77   ppm   .   .   .   .   .   .   bmse001333   3
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

      3   $software_topspin   .   .   bmse001333   3
   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Peak_ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

      1   .   .   .   bmse001333   3
      2   .   .   .   bmse001333   3
      3   .   .   .   bmse001333   3
   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Peak_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

      1   .   8.999886   .   'relative height'   bmse001333   3
      2   .   15.0       .   'relative height'   bmse001333   3
      3   .   14.40801   .   'relative height'   bmse001333   3
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Peak_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Line_width_val
      _Spectral_transition_char.Line_width_val_err
      _Spectral_transition_char.Phase_val
      _Spectral_transition_char.Phase_val_err
      _Spectral_transition_char.Decay_rate_val
      _Spectral_transition_char.Decay_rate_val_err
      _Spectral_transition_char.Bounding_box_upper_val
      _Spectral_transition_char.Bounding_box_lower_val
      _Spectral_transition_char.Bounding_box_width_val
      _Spectral_transition_char.Derivation_method_ID
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

      1   .   1   142.102539   .   .   .   .   .   .   .   .   .   .   .   bmse001333   3
      2   .   1   133.229614   .   .   .   .   .   .   .   .   .   .   .   bmse001333   3
      3   .   1   119.665749   .   .   .   .   .   .   .   .   .   .   .   bmse001333   3
   stop_
save_

save_spectral_peaks_1D_DEPT135_set01
   _Spectral_peak_list.Sf_category                      spectral_peak_list
   _Spectral_peak_list.Sf_framecode                     spectral_peaks_1D_DEPT135_set01
   _Spectral_peak_list.Entry_ID                         bmse001333
   _Spectral_peak_list.ID                               4
   _Spectral_peak_list.Name                             .
   _Spectral_peak_list.Sample_ID                        1
   _Spectral_peak_list.Sample_label                     $sample_1
   _Spectral_peak_list.Sample_condition_list_ID         1
   _Spectral_peak_list.Sample_condition_list_label      $sample_conditions_1
   _Spectral_peak_list.Chem_shift_reference_ID          1
   _Spectral_peak_list.Chem_shift_reference_label       $chem_shift_reference_TMS
   _Spectral_peak_list.Experiment_ID                    5
   _Spectral_peak_list.Experiment_name                  '1D DEPT135'
   _Spectral_peak_list.Experiment_class                 .
   _Spectral_peak_list.Experiment_type                  .
   _Spectral_peak_list.Number_of_spectral_dimensions    1
   _Spectral_peak_list.Chemical_shift_list              .
   _Spectral_peak_list.Assigned_chem_shift_list_ID      1
   _Spectral_peak_list.Assigned_chem_shift_list_label   $chem_shift_set01
   _Spectral_peak_list.Details                          'F1: 13C'
   _Spectral_peak_list.Text_data_format                 .
   _Spectral_peak_list.Text_data                        .

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Axis_code
      _Spectral_dim.Spectrometer_frequency
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Under_sampling_type
      _Spectral_dim.Sweep_width
      _Spectral_dim.Sweep_width_units
      _Spectral_dim.Value_first_point
      _Spectral_dim.Absolute_peak_positions
      _Spectral_dim.Acquisition
      _Spectral_dim.Center_frequency_offset
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

      1   .   .   C   13   'Full C'   .   .   236.77   ppm   .   .   .   .   .   .   bmse001333   4
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

      3   $software_topspin   .   .   bmse001333   4
   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Peak_ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

      1   .   .   .   bmse001333   4
      2   .   .   .   bmse001333   4
      3   .   .   .   bmse001333   4
      4   .   .   .   bmse001333   4
      5   .   .   .   bmse001333   4
      6   .   .   .   bmse001333   4
      7   .   .   .   bmse001333   4
      8   .   .   .   bmse001333   4
   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Peak_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

      1   .   3.488989    .   'relative height'   bmse001333   4
      2   .   5.401823    .   'relative height'   bmse001333   4
      3   .   4.793857    .   'relative height'   bmse001333   4
      4   .   -6.239203   .   'relative height'   bmse001333   4
      5   .   15.0        .   'relative height'   bmse001333   4
      6   .   -6.835849   .   'relative height'   bmse001333   4
      7   .   -6.385606   .   'relative height'   bmse001333   4
      8   .   12.23864    .   'relative height'   bmse001333   4
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Peak_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Line_width_val
      _Spectral_transition_char.Line_width_val_err
      _Spectral_transition_char.Phase_val
      _Spectral_transition_char.Phase_val_err
      _Spectral_transition_char.Decay_rate_val
      _Spectral_transition_char.Decay_rate_val_err
      _Spectral_transition_char.Bounding_box_upper_val
      _Spectral_transition_char.Bounding_box_lower_val
      _Spectral_transition_char.Bounding_box_width_val
      _Spectral_transition_char.Derivation_method_ID
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

      1   .   1   142.098816   .   .   .   .   .   .   .   .   .   .   .   bmse001333   4
      2   .   1   133.225128   .   .   .   .   .   .   .   .   .   .   .   bmse001333   4
      3   .   1   119.661346   .   .   .   .   .   .   .   .   .   .   .   bmse001333   4
      4   .   1   37.155609    .   .   .   .   .   .   .   .   .   .   .   bmse001333   4
      5   .   1   31.244324    .   .   .   .   .   .   .   .   .   .   .   bmse001333   4
      6   .   1   29.293468    .   .   .   .   .   .   .   .   .   .   .   bmse001333   4
      7   .   1   18.504021    .   .   .   .   .   .   .   .   .   .   .   bmse001333   4
      8   .   1   8.336021     .   .   .   .   .   .   .   .   .   .   .   bmse001333   4
   stop_
save_

save_spectral_peaks_2D_1H-13C_HSQC_set01
   _Spectral_peak_list.Sf_category                      spectral_peak_list
   _Spectral_peak_list.Sf_framecode                     spectral_peaks_2D_1H-13C_HSQC_set01
   _Spectral_peak_list.Entry_ID                         bmse001333
   _Spectral_peak_list.ID                               5
   _Spectral_peak_list.Name                             .
   _Spectral_peak_list.Sample_ID                        1
   _Spectral_peak_list.Sample_label                     $sample_1
   _Spectral_peak_list.Sample_condition_list_ID         1
   _Spectral_peak_list.Sample_condition_list_label      $sample_conditions_1
   _Spectral_peak_list.Chem_shift_reference_ID          1
   _Spectral_peak_list.Chem_shift_reference_label       $chem_shift_reference_TMS
   _Spectral_peak_list.Experiment_ID                    6
   _Spectral_peak_list.Experiment_name                  '2D 1H-13C HSQC'
   _Spectral_peak_list.Experiment_class                 .
   _Spectral_peak_list.Experiment_type                  .
   _Spectral_peak_list.Number_of_spectral_dimensions    2
   _Spectral_peak_list.Chemical_shift_list              .
   _Spectral_peak_list.Assigned_chem_shift_list_ID      1
   _Spectral_peak_list.Assigned_chem_shift_list_label   $chem_shift_set01
   _Spectral_peak_list.Details                          'F1: 13C, F2: 1H'
   _Spectral_peak_list.Text_data_format                 .
   _Spectral_peak_list.Text_data                        .

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Axis_code
      _Spectral_dim.Spectrometer_frequency
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Under_sampling_type
      _Spectral_dim.Sweep_width
      _Spectral_dim.Sweep_width_units
      _Spectral_dim.Value_first_point
      _Spectral_dim.Absolute_peak_positions
      _Spectral_dim.Acquisition
      _Spectral_dim.Center_frequency_offset
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_reduced_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

      1   .   .   C   13   'Full C'   .   .   165.00   ppm   .   .   .   .   .   .   bmse001333   5
      2   .   .   H   1    'Full H'   .   .   12.99    ppm   .   .   .   .   .   .   bmse001333   5
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

      3   $software_topspin   .   .   bmse001333   5
   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Peak_ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

      1   .   .   .   bmse001333   5
      2   .   .   .   bmse001333   5
      3   .   .   .   bmse001333   5
      4   .   .   .   bmse001333   5
      5   .   .   .   bmse001333   5
      6   .   .   .   bmse001333   5
      7   .   .   .   bmse001333   5
      8   .   .   .   bmse001333   5
      9   .   .   .   bmse001333   5
   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Peak_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

      1   .   43948.3232421875    .   'relative height'   bmse001333   5
      2   .   69112.044921875     .   'relative height'   bmse001333   5
      3   .   70902.8525390625    .   'relative height'   bmse001333   5
      4   .   130769.056640625    .   'relative height'   bmse001333   5
      5   .   87616.3623046875    .   'relative height'   bmse001333   5
      6   .   209116.8115234375   .   'relative height'   bmse001333   5
      7   .   135747.916015625    .   'relative height'   bmse001333   5
      8   .   86119.314453125     .   'relative height'   bmse001333   5
      9   .   164424.42578125     .   'relative height'   bmse001333   5
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Peak_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Line_width_val
      _Spectral_transition_char.Line_width_val_err
      _Spectral_transition_char.Phase_val
      _Spectral_transition_char.Phase_val_err
      _Spectral_transition_char.Decay_rate_val
      _Spectral_transition_char.Decay_rate_val_err
      _Spectral_transition_char.Bounding_box_upper_val
      _Spectral_transition_char.Bounding_box_lower_val
      _Spectral_transition_char.Bounding_box_width_val
      _Spectral_transition_char.Derivation_method_ID
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

      1   .   1   141.95760089136616   .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      1   .   2   7.707255094106069    .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      2   .   1   133.099356320641     .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      2   .   2   7.799253997787237    .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      3   .   1   119.72735655464187   .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      3   .   2   7.570195502907593    .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      4   .   1   39.33943065890499    .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      4   .   2   2.5008474888941934   .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      5   .   1   37.04533859024315    .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      5   .   2   1.6166192696066037   .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      6   .   1   31.012726113391622   .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      6   .   2   1.2861501371455852   .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      7   .   1   29.22843228221019    .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      7   .   2   3.068003972982698    .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      8   .   1   18.43770292220817    .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      8   .   2   1.7237984477020691   .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      9   .   1   8.241738172599966    .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
      9   .   2   2.165912557345864    .   .   .   .   .   .   .   .   .   .   .   bmse001333   5
   stop_
save_

