data_bmse000847

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             bmse000847
   _Entry.Title                          undecanedioic_acid
   _Entry.Version_type                   update
   _Entry.Submission_date                2011-10-31
   _Entry.Accession_date                 2011-10-31
   _Entry.Last_release_date              2012-10-17
   _Entry.Original_release_date          2011-11-01
   _Entry.Origination                    author
   _Entry.NMR_STAR_version               3.1.1.21
   _Entry.Original_NMR_STAR_version      3.1.1.7
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    solution
   _Entry.Details                        ?
   _Entry.BMRB_internal_directory_name   undecanedioic_acid

   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.Entry_ID

       1   Francisca   Jofre      ?   ?    ?   bmse000847  
       2   Mark        Anderson   ?   E.   ?   bmse000847  
       3   John        Markley    ?   L.   ?   bmse000847  
   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 Facility at Madison"  NMRFAM   bmse000847  
       2   metabolomics  "Biological Magnetic Resonance Bank"     BMRB     bmse000847  
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

       assigned_chemical_shifts   1   bmse000847  
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      "13C chemical shifts"  21   bmse000847  
      "1H chemical shifts"   18   bmse000847  
   stop_

   loop_
      _Release.Release_number
      _Release.Date
      _Release.Submission_date
      _Release.Type
      _Release.Author
      _Release.Detail
      _Release.Entry_ID

       1   2011-11-01   2011-11-01   original   BMRB  "Original spectra from MMC"                               bmse000847  
       2   2011-12-14   2011-12-14   update     BMRB  "Set Assembly.Name to match Chem_comp.name"               bmse000847  
       3   2011-12-16   2011-12-16   update     BMRB  "Standardized solvent"                                    bmse000847  
       4   2012-01-27   2012-01-27   update     BMRB  "removed existing spectral peaks"                         bmse000847  
       5   2012-01-27   2012-01-27   update     BMRB  "Updating or adding transitions and assignments - again"  bmse000847  
       6   2012-07-24   2012-07-24   update     BMRB  "Fixed potential erros in assigned chemical shifts"       bmse000847  
       7   2012-09-13   2012-09-13   update     BMRB  "Added PubChem SID 126596887 to database loop"            bmse000847  
       8   2012-10-17   2012-10-17   update     BMRB  "Set all _Chem_comp_SMILES Types to lower case"           bmse000847  
   stop_

save_


save_citation_1
   _Citation.Sf_category     citations
   _Citation.Sf_framecode    citation_1
   _Citation.Entry_ID        bmse000847
   _Citation.ID              1
   _Citation.Class          'reference citation'
   _Citation.PubMed_ID       17170002
   _Citation.Title          'Database resources of the National Center for Biotechnology Information.'
   _Citation.Status          published
   _Citation.Type            internet
   _Citation.WWW_URL         http://pubchem.ncbi.nlm.nih.gov/
   _Citation.Year            2006
   _Citation.Details         ?

   loop_
      _Citation_author.Ordinal
      _Citation_author.Given_name
      _Citation_author.Family_name
      _Citation_author.First_initial
      _Citation_author.Middle_initials
      _Citation_author.Family_title
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

       1    D.   Wheeler      D.   L.   ?   bmse000847   1  
       2    T.   Barrett      T.   ?    ?   bmse000847   1  
       3    D.   Benson       D.   A.   ?   bmse000847   1  
       4    S.   Bryant       S.   H.   ?   bmse000847   1  
       5    K.   Canese       K.   ?    ?   bmse000847   1  
       6    V.   Chetvenin    V.   ?    ?   bmse000847   1  
       7    D.   Church       D.   M.   ?   bmse000847   1  
       8    M.   DiCuccio     M.   ?    ?   bmse000847   1  
       9    R.   Edgar        R.   ?    ?   bmse000847   1  
       10   S.   Federhen     S.   ?    ?   bmse000847   1  
       11   L.   Geer         L.   Y.   ?   bmse000847   1  
       12   W.   Helmberg     W.   ?    ?   bmse000847   1  
       13   Y.   Kapustin     Y.   ?    ?   bmse000847   1  
       14   D.   Kenton       D.   L.   ?   bmse000847   1  
       15   O.   Khovayko     O.   ?    ?   bmse000847   1  
       16   D.   Lipman       D.   J.   ?   bmse000847   1  
       17   T.   Madden       T.   L.   ?   bmse000847   1  
       18   D.   Maglott      D.   R.   ?   bmse000847   1  
       19   J.   Ostell       J.   ?    ?   bmse000847   1  
       20   K.   Pruitt       K.   D.   ?   bmse000847   1  
       21   G.   Schuler      G.   D.   ?   bmse000847   1  
       22   L.   Schriml      L.   M.   ?   bmse000847   1  
       23   E.   Sequeira     E.   ?    ?   bmse000847   1  
       24   S.   Sherry       S.   T.   ?   bmse000847   1  
       25   K.   Sirotkin     K.   ?    ?   bmse000847   1  
       26   A.   Souvorov     A.   ?    ?   bmse000847   1  
       27   G.   Starchenko   G.   ?    ?   bmse000847   1  
       28   T.   Suzek        T.   O.   ?   bmse000847   1  
       29   R.   Tatusov      R.   ?    ?   bmse000847   1  
       30   T.   Tatusova     T.   A.   ?   bmse000847   1  
       31   L.   Bagner       L.   ?    ?   bmse000847   1  
       32   E.   Yaschenko    E.   ?    ?   bmse000847   1  
   stop_

save_


save_assembly
   _Assembly.Sf_category            assembly
   _Assembly.Sf_framecode           assembly
   _Assembly.Entry_ID               bmse000847
   _Assembly.ID                     1
   _Assembly.Name                  'undecanedioic acid'
   _Assembly.Number_of_components   1
   _Assembly.Organic_ligands        0
   _Assembly.Metal_ions             ?
   _Assembly.Non_standard_bonds     no
   _Assembly.Paramagnetic           no
   _Assembly.Thiol_state           'not reported'

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

       1  "undecanedioic acid"  1  $undecanedioic-acid    yes   native   no   no   ?   ?   ?   bmse000847   1  
   stop_

save_


save_undecanedioic-acid
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      undecanedioic-acid
   _Entity.Entry_ID                          bmse000847
   _Entity.ID                                1
   _Entity.BMRB_code                         ?
   _Entity.Name                             'undecanedioic acid'
   _Entity.Type                              non-polymer
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      no
   _Entity.Nstd_chirality                    no
   _Entity.Nstd_linkage                      no
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      'not reported'

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

       1   1  $chem_comp_1    bmse000847   1  
   stop_

save_


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        bmse000847
   _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.Subvariant
      _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.Cellular_location
      _Entity_natural_src.Fragment
      _Entity_natural_src.Fraction
      _Entity_natural_src.Secretion
      _Entity_natural_src.Plasmid
      _Entity_natural_src.Plasmid_details
      _Entity_natural_src.Gene_mnemonic
      _Entity_natural_src.Dev_stage
      _Entity_natural_src.Details
      _Entity_natural_src.Citation_ID
      _Entity_natural_src.Citation_label
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

       1   1  $undecanedioic-acid   . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . .  bmse000847   1  
   stop_

save_


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        bmse000847
   _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_subvariant
      _Entity_experimental_src.Host_org_organ
      _Entity_experimental_src.Host_org_tissue
      _Entity_experimental_src.Host_org_tissue_fraction
      _Entity_experimental_src.Host_org_cell_line
      _Entity_experimental_src.Host_org_cell_type
      _Entity_experimental_src.Host_org_cellular_location
      _Entity_experimental_src.Host_org_organelle
      _Entity_experimental_src.Host_org_gene
      _Entity_experimental_src.Host_org_culture_collection
      _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.Host_org_dev_stage
      _Entity_experimental_src.Details
      _Entity_experimental_src.Citation_ID
      _Entity_experimental_src.Citation_label
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

       1   1  $undecanedioic-acid   . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . .  bmse000847   1  
   stop_

save_


save_chem_comp_1
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_1
   _Chem_comp.Entry_ID                          bmse000847
   _Chem_comp.ID                                1
   _Chem_comp.Name                             'undecanedioic acid'
   _Chem_comp.Type                              non-polymer
   _Chem_comp.BMRB_code                         bmse000847
   _Chem_comp.PDB_code                          ?
   _Chem_comp.InCHi_code                       
;
InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
;
   _Chem_comp.Mon_nstd_flag                     ?
   _Chem_comp.Std_deriv_one_letter_code         ?
   _Chem_comp.Std_deriv_three_letter_code       ?
   _Chem_comp.Std_deriv_BMRB_code               ?
   _Chem_comp.Std_deriv_PDB_code                ?
   _Chem_comp.Formal_charge                     ?
   _Chem_comp.Paramagnetic                      no
   _Chem_comp.Aromatic                          no
   _Chem_comp.Formula                          'C11 H20 O4'
   _Chem_comp.Formula_weight                    216.2741
   _Chem_comp.Formula_mono_iso_wt_nat           216.1361591304
   _Chem_comp.Formula_mono_iso_wt_13C           227.1730623462
   _Chem_comp.Formula_mono_iso_wt_15N           216.1361591304
   _Chem_comp.Formula_mono_iso_wt_13C_15N       227.1730623462
   _Chem_comp.Image_file_name                   standards/undecanedioic_acid/lit/15816.png
   _Chem_comp.Image_file_format                 png
   _Chem_comp.Topo_file_name                    ?
   _Chem_comp.Topo_file_format                  ?
   _Chem_comp.Struct_file_name                  standards/undecanedioic_acid/lit/15816.mol
   _Chem_comp.Struct_file_format                MDL
   _Chem_comp.Stereochem_param_file_name        ?
   _Chem_comp.Details                           ?
   _Chem_comp.DB_query_date                     ?
   _Chem_comp.DB_last_query_revised_last_date   ?

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

      "Undecanedioic acid"                          synonym   bmse000847   1  
      "Undecandioic acid; 1,11-Undecanedioic acid"  synonym   bmse000847   1  
      "1,9-Nonanedicarboxylic acid"                 synonym   bmse000847   1  
   stop_

   loop_
      _Chem_comp_systematic_name.Name
      _Chem_comp_systematic_name.Naming_system
      _Chem_comp_systematic_name.Entry_ID
      _Chem_comp_systematic_name.Comp_ID

      "undecanedioic acid"  PUBCHEM_IUPAC_NAME               bmse000847   1  
      "undecanedioic acid"  PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000847   1  
      "undecanedioic acid"  PUBCHEM_IUPAC_OPENEYE_NAME       bmse000847   1  
      "undecanedioic acid"  PUBCHEM_IUPAC_CAS_NAME           bmse000847   1  
      "undecanedioic acid"  PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000847   1  
   stop_

   loop_
      _Chem_comp_SMILES.Type
      _Chem_comp_SMILES.String
      _Chem_comp_SMILES.Entry_ID
      _Chem_comp_SMILES.Comp_ID

       canonical   C(CCCCC(=O)O)CCCCC(=O)O   bmse000847   1  
       isomeric    C(CCCCC(=O)O)CCCCC(=O)O   bmse000847   1  
   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

       O1    O   ?   ?   ?   ?   2.5369    0.7500    bmse000847   1  
       O2    O   ?   ?   ?   ?   12.9292   0.7500    bmse000847   1  
       O3    O   ?   ?   ?   ?   3.4030    -0.7500   bmse000847   1  
       O4    O   ?   ?   ?   ?   12.0632   -0.7500   bmse000847   1  
       C5    C   ?   ?   ?   ?   7.7331    0.7500    bmse000847   1  
       C6    C   ?   ?   ?   ?   6.8671    0.2500    bmse000847   1  
       C7    C   ?   ?   ?   ?   8.5991    0.2500    bmse000847   1  
       C8    C   ?   ?   ?   ?   6.0010    0.7500    bmse000847   1  
       C9    C   ?   ?   ?   ?   9.4651    0.7500    bmse000847   1  
       C10   C   ?   ?   ?   ?   5.1350    0.2500    bmse000847   1  
       C11   C   ?   ?   ?   ?   10.3312   0.2500    bmse000847   1  
       C12   C   ?   ?   ?   ?   4.2690    0.7500    bmse000847   1  
       C13   C   ?   ?   ?   ?   11.1972   0.7500    bmse000847   1  
       C14   C   ?   ?   ?   ?   3.4030    0.2500    bmse000847   1  
       C15   C   ?   ?   ?   ?   12.0632   0.2500    bmse000847   1  
       H16   H   ?   ?   ?   ?   8.1316    1.2250    bmse000847   1  
       H17   H   ?   ?   ?   ?   7.3346    1.2250    bmse000847   1  
       H18   H   ?   ?   ?   ?   6.4685    -0.2249   bmse000847   1  
       H19   H   ?   ?   ?   ?   7.2656    -0.2249   bmse000847   1  
       H20   H   ?   ?   ?   ?   8.2006    -0.2249   bmse000847   1  
       H21   H   ?   ?   ?   ?   8.9976    -0.2249   bmse000847   1  
       H22   H   ?   ?   ?   ?   9.8637    1.2250    bmse000847   1  
       H23   H   ?   ?   ?   ?   9.0666    1.2250    bmse000847   1  
       H24   H   ?   ?   ?   ?   6.3996    1.2250    bmse000847   1  
       H25   H   ?   ?   ?   ?   5.6025    1.2250    bmse000847   1  
       H26   H   ?   ?   ?   ?   9.9326    -0.2249   bmse000847   1  
       H27   H   ?   ?   ?   ?   10.7297   -0.2249   bmse000847   1  
       H28   H   ?   ?   ?   ?   4.7365    -0.2249   bmse000847   1  
       H29   H   ?   ?   ?   ?   5.5335    -0.2249   bmse000847   1  
       H30   H   ?   ?   ?   ?   4.6675    1.2250    bmse000847   1  
       H31   H   ?   ?   ?   ?   3.8705    1.2250    bmse000847   1  
       H32   H   ?   ?   ?   ?   11.5957   1.2250    bmse000847   1  
       H33   H   ?   ?   ?   ?   10.7987   1.2250    bmse000847   1  
       H34   H   ?   ?   ?   ?   2.0000    0.4400    bmse000847   1  
       H35   H   ?   ?   ?   ?   13.4662   0.4400    bmse000847   1  
   stop_

   loop_
      _Atom_nomenclature.Atom_ID
      _Atom_nomenclature.Atom_name
      _Atom_nomenclature.Naming_system
      _Atom_nomenclature.Entry_ID
      _Atom_nomenclature.Comp_ID

       O1    O1    ?   bmse000847   1  
       O2    O2    ?   bmse000847   1  
       O3    O3    ?   bmse000847   1  
       O4    O4    ?   bmse000847   1  
       C5    C5    ?   bmse000847   1  
       C6    C6    ?   bmse000847   1  
       C7    C7    ?   bmse000847   1  
       C8    C8    ?   bmse000847   1  
       C9    C9    ?   bmse000847   1  
       C10   C10   ?   bmse000847   1  
       C11   C11   ?   bmse000847   1  
       C12   C12   ?   bmse000847   1  
       C13   C13   ?   bmse000847   1  
       C14   C14   ?   bmse000847   1  
       C15   C15   ?   bmse000847   1  
       H16   H16   ?   bmse000847   1  
       H17   H17   ?   bmse000847   1  
       H18   H18   ?   bmse000847   1  
       H19   H19   ?   bmse000847   1  
       H20   H20   ?   bmse000847   1  
       H21   H21   ?   bmse000847   1  
       H22   H22   ?   bmse000847   1  
       H23   H23   ?   bmse000847   1  
       H24   H24   ?   bmse000847   1  
       H25   H25   ?   bmse000847   1  
       H26   H26   ?   bmse000847   1  
       H27   H27   ?   bmse000847   1  
       H28   H28   ?   bmse000847   1  
       H29   H29   ?   bmse000847   1  
       H30   H30   ?   bmse000847   1  
       H31   H31   ?   bmse000847   1  
       H32   H32   ?   bmse000847   1  
       H33   H33   ?   bmse000847   1  
       H34   H34   ?   bmse000847   1  
       H35   H35   ?   bmse000847   1  
   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

       1    covalent   SING   O1    C14   ?   bmse000847   1  
       2    covalent   SING   O1    H34   ?   bmse000847   1  
       3    covalent   SING   O2    C15   ?   bmse000847   1  
       4    covalent   SING   O2    H35   ?   bmse000847   1  
       5    covalent   DOUB   O3    C14   ?   bmse000847   1  
       6    covalent   DOUB   O4    C15   ?   bmse000847   1  
       7    covalent   SING   C5    C6    ?   bmse000847   1  
       8    covalent   SING   C5    C7    ?   bmse000847   1  
       9    covalent   SING   C5    H16   ?   bmse000847   1  
       10   covalent   SING   C5    H17   ?   bmse000847   1  
       11   covalent   SING   C6    C8    ?   bmse000847   1  
       12   covalent   SING   C6    H18   ?   bmse000847   1  
       13   covalent   SING   C6    H19   ?   bmse000847   1  
       14   covalent   SING   C7    C9    ?   bmse000847   1  
       15   covalent   SING   C7    H20   ?   bmse000847   1  
       16   covalent   SING   C7    H21   ?   bmse000847   1  
       17   covalent   SING   C8    C10   ?   bmse000847   1  
       18   covalent   SING   C8    H24   ?   bmse000847   1  
       19   covalent   SING   C8    H25   ?   bmse000847   1  
       20   covalent   SING   C9    C11   ?   bmse000847   1  
       21   covalent   SING   C9    H22   ?   bmse000847   1  
       22   covalent   SING   C9    H23   ?   bmse000847   1  
       23   covalent   SING   C10   C12   ?   bmse000847   1  
       24   covalent   SING   C10   H28   ?   bmse000847   1  
       25   covalent   SING   C10   H29   ?   bmse000847   1  
       26   covalent   SING   C11   C13   ?   bmse000847   1  
       27   covalent   SING   C11   H26   ?   bmse000847   1  
       28   covalent   SING   C11   H27   ?   bmse000847   1  
       29   covalent   SING   C12   C14   ?   bmse000847   1  
       30   covalent   SING   C12   H30   ?   bmse000847   1  
       31   covalent   SING   C12   H31   ?   bmse000847   1  
       32   covalent   SING   C13   C15   ?   bmse000847   1  
       33   covalent   SING   C13   H32   ?   bmse000847   1  
       34   covalent   SING   C13   H33   ?   bmse000847   1  
   stop_

   loop_
      _Chem_comp_db_link.Author_supplied
      _Chem_comp_db_link.Database_code
      _Chem_comp_db_link.Accession_code
      _Chem_comp_db_link.Accession_code_type
      _Chem_comp_db_link.Entry_mol_code
      _Chem_comp_db_link.Entry_mol_name
      _Chem_comp_db_link.Entry_experimental_method
      _Chem_comp_db_link.Entry_relation_type
      _Chem_comp_db_link.Entry_details
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

       no    PubChem                     126596887        sid               ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       yes   PubChem                     15816            cid               ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       yes   CAS                         1852-04-6        ?                 ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       yes   PubChem                    "24850703 "       sid               ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       yes   MMCD                        cq_10830         ?                 ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       yes  "Beilstein Registry Number"  1780537          ?                 ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       yes  "MDL number"                 MFCD00004444     ?                 ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    PubChem                    "24850703 "       sid               ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    PubChem                     14710806         sid               ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    PubChem                     6571494          sid               ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    PubChem                     159111           sid               ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    PubChem                     10378421         sid               ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    PubChem                     24850703         sid               ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no   "CAS Registry"               1852-04-6       "registry number"  ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no   "CAS Registry"               138950-82-0     "registry number"  ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    Sigma-Aldrich               177962_ALDRICH   ?                 ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    LipidMAPS                   LMFA01170007     ?                 ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    ChemIDplus                  001852046        ?                 ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    EINECS                      217-440-6        ?                 ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    ChemDB                      6681588          ?                 ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
       no    NIST                        2263764737       ?                 ?  "undecanedioic acid"  ?  "matching entry"  ?   bmse000847   1  
   stop_

   loop_
      _Chem_comp_citation.Citation_ID
      _Chem_comp_citation.Citation_label
      _Chem_comp_citation.Entry_ID
      _Chem_comp_citation.Comp_ID

       1  $citation_1    bmse000847   1  
   stop_

save_


save_sample_1
   _Sample.Sf_category     sample
   _Sample.Sf_framecode    sample_1
   _Sample.Entry_ID        bmse000847
   _Sample.ID              1
   _Sample.Type            solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _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  "undecanedioic acid" "natural abundance"  1  $undecanedioic-acid    ?   Solute      100    ?   ?   mM   ?   aldrich  "undecanedioic acid"  ?   bmse000847   1  
       2   methanol            "100% deuterated"    ?   ?                     ?   Solvent     100    ?   ?   %    ?   ?         ?                    ?   bmse000847   1  
       3   TMS                  ?                   ?   ?                     ?   Reference   0.05   ?   ?   mM   ?   ?         ?                    ?   bmse000847   1  
   stop_

save_


save_sample_conditions_1
   _Sample_condition_list.Sf_category     sample_conditions
   _Sample_condition_list.Sf_framecode    sample_conditions_1
   _Sample_condition_list.Entry_ID        bmse000847
   _Sample_condition_list.ID              1

   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

       pH            n/a   ?   pH   bmse000847   1  
       temperature   298   ?   K    bmse000847   1  
   stop_

save_


save_software_1
   _Software.Sf_category     software
   _Software.Sf_framecode    software_1
   _Software.Entry_ID        bmse000847
   _Software.ID              1
   _Software.Name            TopSpin
   _Software.Version         3.1
   _Software.Details         ?

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

      "Bruker Biospin"  ?   ?   bmse000847   1  
   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

       Collection      bmse000847   1  
       Processing      bmse000847   1  
      "Data analysis"  bmse000847   1  
      "Peak picking"   bmse000847   1  
   stop_

save_


save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     Bruker_DMX_500
   _NMR_spectrometer.Entry_ID         bmse000847
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            DMX
   _NMR_spectrometer.Field_strength   500

save_


save_experiment_list
   _Experiment_list.Sf_category     experiment_list
   _Experiment_list.Sf_framecode    experiment_list
   _Experiment_list.Entry_ID        bmse000847
   _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.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.NMR_spectral_processing_ID
      _Experiment.NMR_spectral_processing_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

       1  "1D 1H"             yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000847   1  
       2  "2D [1H,1H]-TOCSY"  yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000847   1  
       3  "1D 13C"            yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000847   1  
       4  "1D DEPT90"         yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000847   1  
       5  "1D DEPT135"        yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000847   1  
       6  "2D [1H,13C]-HSQC"  yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000847   1  
       7  "2D [1H,13C]-HMBC"  yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000847   1  
       8  "2D [1H,1H]-COSY"   yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_500    ?   ?   bmse000847   1  
   stop_

   loop_
      _Experiment_file.Experiment_ID
      _Experiment_file.Name
      _Experiment_file.Type
      _Experiment_file.Details
      _Experiment_file.Entry_ID
      _Experiment_file.Experiment_list_ID

       1   standards/undecanedioic_acid/nmr/bmse000847/1H/                             "Time-domain (raw spectral data)"  ?   bmse000847   1  
       1   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H/00.png           "Spectral image"                   ?   bmse000847   1  
       1   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H/01.png           "Spectral image"                   ?   bmse000847   1  
       2   standards/undecanedioic_acid/nmr/bmse000847/HH_TOCSY/                       "Time-domain (raw spectral data)"  ?   bmse000847   1  
       2   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/HH_TOCSY/00.png     "Spectral image"                   ?   bmse000847   1  
       2   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/HH_TOCSY/01.png     "Spectral image"                   ?   bmse000847   1  
       3   standards/undecanedioic_acid/nmr/bmse000847/13C/                            "Time-domain (raw spectral data)"  ?   bmse000847   1  
       3   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/13C/00.png          "Spectral image"                   ?   bmse000847   1  
       3   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/13C/01.png          "Spectral image"                   ?   bmse000847   1  
       4   standards/undecanedioic_acid/nmr/bmse000847/DEPT_90/                        "Time-domain (raw spectral data)"  ?   bmse000847   1  
       5   standards/undecanedioic_acid/nmr/bmse000847/DEPT_135/                       "Time-domain (raw spectral data)"  ?   bmse000847   1  
       5   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/DEPT_135/00.png     "Spectral image"                   ?   bmse000847   1  
       5   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/DEPT_135/01.png     "Spectral image"                   ?   bmse000847   1  
       6   standards/undecanedioic_acid/nmr/bmse000847/1H_13C_HSQC/                    "Time-domain (raw spectral data)"  ?   bmse000847   1  
       6   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H_13C_HSQC/00.png  "Spectral image"                   ?   bmse000847   1  
       6   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H_13C_HSQC/01.png  "Spectral image"                   ?   bmse000847   1  
       7   standards/undecanedioic_acid/nmr/bmse000847/1H_13C_HMBC/                    "Time-domain (raw spectral data)"  ?   bmse000847   1  
       7   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H_13C_HMBC/00.png  "Spectral image"                   ?   bmse000847   1  
       7   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H_13C_HMBC/01.png  "Spectral image"                   ?   bmse000847   1  
       7   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/1H_13C_HMBC/02.png  "Spectral image"                   ?   bmse000847   1  
       8   standards/undecanedioic_acid/nmr/bmse000847/HH_COSY/                        "Time-domain (raw spectral data)"  ?   bmse000847   1  
       8   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/HH_COSY/00.png      "Spectral image"                   ?   bmse000847   1  
       8   standards/undecanedioic_acid/nmr/bmse000847/spectra_png/HH_COSY/01.png      "Spectral image"                   ?   bmse000847   1  
   stop_

save_


save_chem_shift_reference
   _Chem_shift_reference.Sf_category     chem_shift_reference
   _Chem_shift_reference.Sf_framecode    chem_shift_reference
   _Chem_shift_reference.Entry_ID        bmse000847
   _Chem_shift_reference.ID              1
   _Chem_shift_reference.Details         ?

   loop_
      _Chem_shift_ref.Atom_type
      _Chem_shift_ref.Atom_isotope_number
      _Chem_shift_ref.Mol_common_name
      _Chem_shift_ref.Atom_group
      _Chem_shift_ref.Chem_shift_units
      _Chem_shift_ref.Chem_shift_val
      _Chem_shift_ref.Ref_method
      _Chem_shift_ref.Ref_type
      _Chem_shift_ref.Indirect_shift_ratio
      _Chem_shift_ref.External_ref_loc
      _Chem_shift_ref.External_ref_sample_geometry
      _Chem_shift_ref.External_ref_axis
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

       H   1    TMS  "methyl protons"  ppm   0.00   internal   direct   1.000000000   ?   ?   ?   bmse000847   1  
       C   13   TMS  "methyl carbons"  ppm   0.00   internal   direct   1.000000000   ?   ?   ?   bmse000847   1  
   stop_

save_



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

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (geminal atoms and geminal methyl     #
#                         groups with identical chemical shifts   #
#                         are assumed to be assigned to           #
#                         stereospecific atoms)                   #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups                           #
#      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) #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################


save_assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Entry_ID                      bmse000847
   _Assigned_chem_shift_list.ID                            1
   _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
   _Assigned_chem_shift_list.Error_derivation_method       ?
   _Assigned_chem_shift_list.Details                       ?

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

       1  "1D 1H"             1  $sample_1    bmse000847   1  
       2  "2D [1H,1H]-TOCSY"  1  $sample_1    bmse000847   1  
       3  "1D 13C"            1  $sample_1    bmse000847   1  
       4  "1D DEPT90"         1  $sample_1    bmse000847   1  
       5  "1D DEPT135"        1  $sample_1    bmse000847   1  
       6  "2D [1H,13C]-HSQC"  1  $sample_1    bmse000847   1  
       7  "2D [1H,13C]-HMBC"  1  $sample_1    bmse000847   1  
       8  "2D [1H,1H]-COSY"   1  $sample_1    bmse000847   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

       1  $software_1    ?   ?   bmse000847   1  
   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_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.Occupancy
      _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   C5    C   13   30.474    ?   ?   4   ?   ?   ?   C5    ?   bmse000847   1  
       2    1   1   1   C5    C   13   30.394    ?   ?   4   ?   ?   ?   C5    ?   bmse000847   1  
       3    1   1   1   C5    C   13   30.237    ?   ?   4   ?   ?   ?   C5    ?   bmse000847   1  
       4    1   1   1   C6    C   13   30.474    ?   ?   4   ?   ?   ?   C6    ?   bmse000847   1  
       5    1   1   1   C6    C   13   30.394    ?   ?   4   ?   ?   ?   C6    ?   bmse000847   1  
       6    1   1   1   C6    C   13   30.237    ?   ?   4   ?   ?   ?   C6    ?   bmse000847   1  
       7    1   1   1   C7    C   13   30.474    ?   ?   4   ?   ?   ?   C7    ?   bmse000847   1  
       8    1   1   1   C7    C   13   30.394    ?   ?   4   ?   ?   ?   C7    ?   bmse000847   1  
       9    1   1   1   C7    C   13   30.237    ?   ?   4   ?   ?   ?   C7    ?   bmse000847   1  
       10   1   1   1   C8    C   13   30.474    ?   ?   4   ?   ?   ?   C8    ?   bmse000847   1  
       11   1   1   1   C8    C   13   30.394    ?   ?   4   ?   ?   ?   C8    ?   bmse000847   1  
       12   1   1   1   C8    C   13   30.237    ?   ?   4   ?   ?   ?   C8    ?   bmse000847   1  
       13   1   1   1   C9    C   13   30.474    ?   ?   4   ?   ?   ?   C9    ?   bmse000847   1  
       14   1   1   1   C9    C   13   30.394    ?   ?   4   ?   ?   ?   C9    ?   bmse000847   1  
       15   1   1   1   C9    C   13   30.237    ?   ?   4   ?   ?   ?   C9    ?   bmse000847   1  
       16   1   1   1   C10   C   13   26.111    ?   ?   1   ?   ?   ?   C10   ?   bmse000847   1  
       17   1   1   1   C11   C   13   26.111    ?   ?   1   ?   ?   ?   C11   ?   bmse000847   1  
       18   1   1   1   C12   C   13   34.960    ?   ?   1   ?   ?   ?   C12   ?   bmse000847   1  
       19   1   1   1   C13   C   13   34.960    ?   ?   1   ?   ?   ?   C13   ?   bmse000847   1  
       20   1   1   1   C14   C   13   177.759   ?   ?   1   ?   ?   ?   C14   ?   bmse000847   1  
       21   1   1   1   C15   C   13   177.759   ?   ?   1   ?   ?   ?   C15   ?   bmse000847   1  
       22   1   1   1   H16   H   1    1.323     ?   ?   4   ?   ?   ?   H16   ?   bmse000847   1  
       23   1   1   1   H17   H   1    1.323     ?   ?   4   ?   ?   ?   H17   ?   bmse000847   1  
       24   1   1   1   H18   H   1    1.323     ?   ?   4   ?   ?   ?   H18   ?   bmse000847   1  
       25   1   1   1   H19   H   1    1.323     ?   ?   4   ?   ?   ?   H19   ?   bmse000847   1  
       26   1   1   1   H20   H   1    1.323     ?   ?   4   ?   ?   ?   H20   ?   bmse000847   1  
       27   1   1   1   H21   H   1    1.323     ?   ?   4   ?   ?   ?   H21   ?   bmse000847   1  
       28   1   1   1   H22   H   1    1.323     ?   ?   4   ?   ?   ?   H22   ?   bmse000847   1  
       29   1   1   1   H23   H   1    1.323     ?   ?   4   ?   ?   ?   H23   ?   bmse000847   1  
       30   1   1   1   H24   H   1    1.323     ?   ?   4   ?   ?   ?   H24   ?   bmse000847   1  
       31   1   1   1   H25   H   1    1.323     ?   ?   4   ?   ?   ?   H25   ?   bmse000847   1  
       32   1   1   1   H26   H   1    1.592     ?   ?   1   ?   ?   ?   H26   ?   bmse000847   1  
       33   1   1   1   H27   H   1    1.592     ?   ?   1   ?   ?   ?   H27   ?   bmse000847   1  
       34   1   1   1   H28   H   1    1.592     ?   ?   1   ?   ?   ?   H28   ?   bmse000847   1  
       35   1   1   1   H29   H   1    1.592     ?   ?   1   ?   ?   ?   H29   ?   bmse000847   1  
       36   1   1   1   H30   H   1    2.273     ?   ?   1   ?   ?   ?   H30   ?   bmse000847   1  
       37   1   1   1   H31   H   1    2.273     ?   ?   1   ?   ?   ?   H31   ?   bmse000847   1  
       38   1   1   1   H32   H   1    2.273     ?   ?   1   ?   ?   ?   H32   ?   bmse000847   1  
       39   1   1   1   H33   H   1    2.273     ?   ?   1   ?   ?   ?   H33   ?   bmse000847   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   1    bmse000847   1  
       1   4    bmse000847   1  
       1   7    bmse000847   1  
       1   10   bmse000847   1  
       1   13   bmse000847   1  
       2   2    bmse000847   1  
       2   5    bmse000847   1  
       2   8    bmse000847   1  
       2   11   bmse000847   1  
       2   14   bmse000847   1  
       3   3    bmse000847   1  
       3   6    bmse000847   1  
       3   9    bmse000847   1  
       3   12   bmse000847   1  
       3   15   bmse000847   1  
       4   22   bmse000847   1  
       4   23   bmse000847   1  
       4   24   bmse000847   1  
       4   25   bmse000847   1  
       4   26   bmse000847   1  
       4   27   bmse000847   1  
       4   28   bmse000847   1  
       4   29   bmse000847   1  
       4   30   bmse000847   1  
       4   31   bmse000847   1  
   stop_

save_


save_spectral_peak_1H
   _Spectral_peak_list.Sf_category                     spectral_peak_list
   _Spectral_peak_list.Sf_framecode                    spectral_peak_1H
   _Spectral_peak_list.Entry_ID                        bmse000847
   _Spectral_peak_list.ID                              1
   _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.Experiment_ID                   1
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions   1
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   H   1  "Full H"  ?   6493.50649350649   ?   ?   bmse000847   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

       1  $software_1    ?   ?   bmse000847   1  
   stop_

   loop_
      _Peak.ID
      _Peak.Figure_of_merit
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

       1   ?   ?   bmse000847   1  
       2   ?   ?   bmse000847   1  
       3   ?   ?   bmse000847   1  
   stop_

   loop_
      _Peak_general_char.Peak_ID
      _Peak_general_char.Intensity_val
      _Peak_general_char.Intensity_val_err
      _Peak_general_char.Measurement_method
      _Peak_general_char.Entry_ID
      _Peak_general_char.Spectral_peak_list_ID

       1   4    0.5   integration   bmse000847   1  
       2   4    0.5   integration   bmse000847   1  
       3   10   0.5   integration   bmse000847   1  
   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Chem_shift_val_err
      _Peak_char.Phase_val
      _Peak_char.Phase_val_err
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

       1   1   2.273   ?   ?   ?   t   bmse000847   1  
       2   1   1.592   ?   ?   ?   m   bmse000847   1  
       3   1   1.323   ?   ?   ?   s   bmse000847   1  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_ID
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   2.273   ?   ?   ?   1   1   1   1   H30   ?           bmse000847   1  
       1   1   ?   ?   2.273   ?   ?   ?   1   1   1   1   H31   ?           bmse000847   1  
       1   1   ?   ?   2.273   ?   ?   ?   1   1   1   1   H32   ?           bmse000847   1  
       1   1   ?   ?   2.273   ?   ?   ?   1   1   1   1   H33   ?           bmse000847   1  
       2   1   ?   ?   1.592   ?   ?   ?   1   1   1   1   H26   ?           bmse000847   1  
       2   1   ?   ?   1.592   ?   ?   ?   1   1   1   1   H27   ?           bmse000847   1  
       2   1   ?   ?   1.592   ?   ?   ?   1   1   1   1   H28   ?           bmse000847   1  
       2   1   ?   ?   1.592   ?   ?   ?   1   1   1   1   H29   ?           bmse000847   1  
       3   1   ?   ?   1.323   ?   ?   ?   1   1   1   1   H16   broadpeak   bmse000847   1  
       3   1   ?   ?   1.323   ?   ?   ?   1   1   1   1   H17   broadpeak   bmse000847   1  
       3   1   ?   ?   1.323   ?   ?   ?   1   1   1   1   H18   broadpeak   bmse000847   1  
       3   1   ?   ?   1.323   ?   ?   ?   1   1   1   1   H19   broadpeak   bmse000847   1  
       3   1   ?   ?   1.323   ?   ?   ?   1   1   1   1   H20   broadpeak   bmse000847   1  
       3   1   ?   ?   1.323   ?   ?   ?   1   1   1   1   H21   broadpeak   bmse000847   1  
       3   1   ?   ?   1.323   ?   ?   ?   1   1   1   1   H22   broadpeak   bmse000847   1  
       3   1   ?   ?   1.323   ?   ?   ?   1   1   1   1   H23   broadpeak   bmse000847   1  
       3   1   ?   ?   1.323   ?   ?   ?   1   1   1   1   H24   broadpeak   bmse000847   1  
       3   1   ?   ?   1.323   ?   ?   ?   1   1   1   1   H25   broadpeak   bmse000847   1  
   stop_

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

       1   ?   ?   bmse000847   1  
       2   ?   ?   bmse000847   1  
       3   ?   ?   bmse000847   1  
       4   ?   ?   bmse000847   1  
       5   ?   ?   bmse000847   1  
       6   ?   ?   bmse000847   1  
       7   ?   ?   bmse000847   1  
   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_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   4.13    ?   Height   bmse000847   1  
       2   8.14    ?   Height   bmse000847   1  
       3   4.55    ?   Height   bmse000847   1  
       4   2.08    ?   Height   bmse000847   1  
       5   3.16    ?   Height   bmse000847   1  
       6   2.29    ?   Height   bmse000847   1  
       7   15.00   ?   Height   bmse000847   1  
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

       1   1   2.2879   ?   bmse000847   1  
       2   1   2.2730   ?   bmse000847   1  
       3   1   2.2581   ?   bmse000847   1  
       4   1   1.6058   ?   bmse000847   1  
       5   1   1.5920   ?   bmse000847   1  
       6   1   1.5779   ?   bmse000847   1  
       7   1   1.3215   ?   bmse000847   1  
   stop_

save_


save_spectral_peak_13C
   _Spectral_peak_list.Sf_category                     spectral_peak_list
   _Spectral_peak_list.Sf_framecode                    spectral_peak_13C
   _Spectral_peak_list.Entry_ID                        bmse000847
   _Spectral_peak_list.ID                              2
   _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.Experiment_ID                   3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions   1
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   C   13  "Full C"  ?   29761.9047619048   ?   ?   bmse000847   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

       1  $software_1    ?   ?   bmse000847   2  
   stop_

   loop_
      _Peak.ID
      _Peak.Figure_of_merit
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

       1   ?   ?   bmse000847   2  
       2   ?   ?   bmse000847   2  
       3   ?   ?   bmse000847   2  
       4   ?   ?   bmse000847   2  
       5   ?   ?   bmse000847   2  
       6   ?   ?   bmse000847   2  
   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Chem_shift_val_err
      _Peak_char.Phase_val
      _Peak_char.Phase_val_err
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

       1   1   177.759   ?   ?   ?   ?   bmse000847   2  
       2   1   34.960    ?   ?   ?   ?   bmse000847   2  
       3   1   30.474    ?   ?   ?   ?   bmse000847   2  
       4   1   30.394    ?   ?   ?   ?   bmse000847   2  
       5   1   30.237    ?   ?   ?   ?   bmse000847   2  
       6   1   26.111    ?   ?   ?   ?   bmse000847   2  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_ID
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   177.759   ?   ?   ?   1   1   1   1   C14   ?   bmse000847   2  
       1   1   ?   ?   177.759   ?   ?   ?   1   1   1   1   C15   ?   bmse000847   2  
       2   1   ?   ?   34.960    ?   ?   ?   1   1   1   1   C12   ?   bmse000847   2  
       2   1   ?   ?   34.960    ?   ?   ?   1   1   1   1   C13   ?   bmse000847   2  
       3   1   ?   ?   30.474    ?   ?   ?   1   1   1   1   C5    ?   bmse000847   2  
       3   1   ?   ?   30.474    ?   ?   ?   1   1   1   1   C6    ?   bmse000847   2  
       3   1   ?   ?   30.474    ?   ?   ?   1   1   1   1   C7    ?   bmse000847   2  
       3   1   ?   ?   30.474    ?   ?   ?   1   1   1   1   C8    ?   bmse000847   2  
       3   1   ?   ?   30.474    ?   ?   ?   1   1   1   1   C9    ?   bmse000847   2  
       4   1   ?   ?   30.394    ?   ?   ?   1   1   1   1   C5    ?   bmse000847   2  
       4   1   ?   ?   30.394    ?   ?   ?   1   1   1   1   C6    ?   bmse000847   2  
       4   1   ?   ?   30.394    ?   ?   ?   1   1   1   1   C7    ?   bmse000847   2  
       4   1   ?   ?   30.394    ?   ?   ?   1   1   1   1   C8    ?   bmse000847   2  
       4   1   ?   ?   30.394    ?   ?   ?   1   1   1   1   C9    ?   bmse000847   2  
       5   1   ?   ?   30.237    ?   ?   ?   1   1   1   1   C5    ?   bmse000847   2  
       5   1   ?   ?   30.237    ?   ?   ?   1   1   1   1   C6    ?   bmse000847   2  
       5   1   ?   ?   30.237    ?   ?   ?   1   1   1   1   C7    ?   bmse000847   2  
       5   1   ?   ?   30.237    ?   ?   ?   1   1   1   1   C8    ?   bmse000847   2  
       5   1   ?   ?   30.237    ?   ?   ?   1   1   1   1   C9    ?   bmse000847   2  
       6   1   ?   ?   26.111    ?   ?   ?   1   1   1   1   C10   ?   bmse000847   2  
       6   1   ?   ?   26.111    ?   ?   ?   1   1   1   1   C11   ?   bmse000847   2  
   stop_

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

       1   ?   ?   bmse000847   2  
       2   ?   ?   bmse000847   2  
       3   ?   ?   bmse000847   2  
       4   ?   ?   bmse000847   2  
       5   ?   ?   bmse000847   2  
       6   ?   ?   bmse000847   2  
   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_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   2.07   ?   Height   bmse000847   2  
       2   4.82   ?   Height   bmse000847   2  
       3   2.71   ?   Height   bmse000847   2  
       4   5.41   ?   Height   bmse000847   2  
       5   5.27   ?   Height   bmse000847   2  
       6   4.83   ?   Height   bmse000847   2  
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

       1   1   177.7587   ?   bmse000847   2  
       2   1   34.9602    ?   bmse000847   2  
       3   1   30.4740    ?   bmse000847   2  
       4   1   30.3943    ?   bmse000847   2  
       5   1   30.2365    ?   bmse000847   2  
       6   1   26.1112    ?   bmse000847   2  
   stop_

save_


save_spectral_peak_DEPT_135
   _Spectral_peak_list.Sf_category                     spectral_peak_list
   _Spectral_peak_list.Sf_framecode                    spectral_peak_DEPT_135
   _Spectral_peak_list.Entry_ID                        bmse000847
   _Spectral_peak_list.ID                              3
   _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.Experiment_ID                   5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions   1
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   C   13  "Full C"  ?   29761.9047619048   ?   ?   bmse000847   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

       1  $software_1    ?   ?   bmse000847   3  
   stop_

   loop_
      _Peak.ID
      _Peak.Figure_of_merit
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

       1   ?   ?   bmse000847   3  
       2   ?   ?   bmse000847   3  
       3   ?   ?   bmse000847   3  
       4   ?   ?   bmse000847   3  
       5   ?   ?   bmse000847   3  
   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Chem_shift_val_err
      _Peak_char.Phase_val
      _Peak_char.Phase_val_err
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

       1   1   34.963   ?   negative   ?   ?   bmse000847   3  
       2   1   30.476   ?   negative   ?   ?   bmse000847   3  
       3   1   30.396   ?   negative   ?   ?   bmse000847   3  
       4   1   30.239   ?   negative   ?   ?   bmse000847   3  
       5   1   26.113   ?   negative   ?   ?   bmse000847   3  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_ID
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   34.963   ?   ?   ?   1   1   1   1   C12   ?   bmse000847   3  
       1   1   ?   ?   34.963   ?   ?   ?   1   1   1   1   C13   ?   bmse000847   3  
       2   1   ?   ?   30.476   ?   ?   ?   1   1   1   1   C5    ?   bmse000847   3  
       2   1   ?   ?   30.476   ?   ?   ?   1   1   1   1   C6    ?   bmse000847   3  
       2   1   ?   ?   30.476   ?   ?   ?   1   1   1   1   C7    ?   bmse000847   3  
       2   1   ?   ?   30.476   ?   ?   ?   1   1   1   1   C8    ?   bmse000847   3  
       2   1   ?   ?   30.476   ?   ?   ?   1   1   1   1   C9    ?   bmse000847   3  
       3   1   ?   ?   30.396   ?   ?   ?   1   1   1   1   C5    ?   bmse000847   3  
       3   1   ?   ?   30.396   ?   ?   ?   1   1   1   1   C6    ?   bmse000847   3  
       3   1   ?   ?   30.396   ?   ?   ?   1   1   1   1   C7    ?   bmse000847   3  
       3   1   ?   ?   30.396   ?   ?   ?   1   1   1   1   C8    ?   bmse000847   3  
       3   1   ?   ?   30.396   ?   ?   ?   1   1   1   1   C9    ?   bmse000847   3  
       4   1   ?   ?   30.239   ?   ?   ?   1   1   1   1   C5    ?   bmse000847   3  
       4   1   ?   ?   30.239   ?   ?   ?   1   1   1   1   C6    ?   bmse000847   3  
       4   1   ?   ?   30.239   ?   ?   ?   1   1   1   1   C7    ?   bmse000847   3  
       4   1   ?   ?   30.239   ?   ?   ?   1   1   1   1   C8    ?   bmse000847   3  
       4   1   ?   ?   30.239   ?   ?   ?   1   1   1   1   C9    ?   bmse000847   3  
       5   1   ?   ?   26.113   ?   ?   ?   1   1   1   1   C10   ?   bmse000847   3  
       5   1   ?   ?   26.113   ?   ?   ?   1   1   1   1   C11   ?   bmse000847   3  
   stop_

save_


save_spectral_peak_HSQC
   _Spectral_peak_list.Sf_category                     spectral_peak_list
   _Spectral_peak_list.Sf_framecode                    spectral_peak_HSQC
   _Spectral_peak_list.Entry_ID                        bmse000847
   _Spectral_peak_list.ID                              4
   _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.Experiment_ID                   6
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions   2
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   H   1   "Full H"  ?   6493.50649350649   ?   ?   bmse000847   4  
       2   C   13  "Full C"  ?   18854.049891114    ?   ?   bmse000847   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

       1  $software_1    ?   ?   bmse000847   4  
   stop_

   loop_
      _Peak.ID
      _Peak.Figure_of_merit
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

       1   ?   ?   bmse000847   4  
       2   ?   ?   bmse000847   4  
       3   ?   ?   bmse000847   4  
       4   ?   ?   bmse000847   4  
       5   ?   ?   bmse000847   4  
       6   ?   ?   bmse000847   4  
       7   ?   ?   bmse000847   4  
   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Chem_shift_val_err
      _Peak_char.Phase_val
      _Peak_char.Phase_val_err
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

       1   1   2.269    ?   ?   ?   1JCH   bmse000847   4  
       1   2   34.992   ?   ?   ?   1JCH   bmse000847   4  
       2   1   1.324    ?   ?   ?   1JCH   bmse000847   4  
       2   2   30.272   ?   ?   ?   1JCH   bmse000847   4  
       3   1   1.592    ?   ?   ?   1JCH   bmse000847   4  
       3   2   26.106   ?   ?   ?   1JCH   bmse000847   4  
       4   1   1.585    ?   ?   ?   LR     bmse000847   4  
       4   2   34.999   ?   ?   ?   LR     bmse000847   4  
       5   1   1.594    ?   ?   ?   LR     bmse000847   4  
       5   2   30.224   ?   ?   ?   LR     bmse000847   4  
       6   1   2.274    ?   ?   ?   LR     bmse000847   4  
       6   2   26.100   ?   ?   ?   LR     bmse000847   4  
       7   1   1.332    ?   ?   ?   LR     bmse000847   4  
       7   2   26.046   ?   ?   ?   LR     bmse000847   4  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_ID
      _Assigned_peak_chem_shift.Entity_assembly_ID
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   2.269    ?   ?   ?   1   1   1   1   H30   ?   bmse000847   4  
       1   1   ?   ?   2.269    ?   ?   ?   1   1   1   1   H31   ?   bmse000847   4  
       1   1   ?   ?   2.269    ?   ?   ?   1   1   1   1   H32   ?   bmse000847   4  
       1   1   ?   ?   2.269    ?   ?   ?   1   1   1   1   H33   ?   bmse000847   4  
       1   2   ?   ?   34.992   ?   ?   ?   1   1   1   1   C12   ?   bmse000847   4  
       1   2   ?   ?   34.992   ?   ?   ?   1   1   1   1   C13   ?   bmse000847   4  
       2   1   ?   ?   1.324    ?   ?   ?   1   1   1   1   H16   ?   bmse000847   4  
       2   1   ?   ?   1.324    ?   ?   ?   1   1   1   1   H17   ?   bmse000847   4  
       2   1   ?   ?   1.324    ?   ?   ?   1   1   1   1   H18   ?   bmse000847   4  
       2   1   ?   ?   1.324    ?   ?   ?   1   1   1   1   H19   ?   bmse000847   4  
       2   1   ?   ?   1.324    ?   ?   ?   1   1   1   1   H20   ?   bmse000847   4  
       2   1   ?   ?   1.324    ?   ?   ?   1   1   1   1   H21   ?   bmse000847   4  
       2   1   ?   ?   1.324    ?   ?   ?   1   1   1   1   H22   ?   bmse000847   4  
       2   1   ?   ?   1.324    ?   ?   ?   1   1   1   1   H23   ?   bmse000847   4  
       2   1   ?   ?   1.324    ?   ?   ?   1   1   1   1   H24   ?   bmse000847   4  
       2   1   ?   ?   1.324    ?   ?   ?   1   1   1   1   H25   ?   bmse000847   4  
       2   2   ?   ?   30.272   ?   ?   ?   1   1   1   1   C5    ?   bmse000847   4  
       2   2   ?   ?   30.272   ?   ?   ?   1   1   1   1   C6    ?   bmse000847   4  
       2   2   ?   ?   30.272   ?   ?   ?   1   1   1   1   C7    ?   bmse000847   4  
       2   2   ?   ?   30.272   ?   ?   ?   1   1   1   1   C8    ?   bmse000847   4  
       2   2   ?   ?   30.272   ?   ?   ?   1   1   1   1   C9    ?   bmse000847   4  
       3   1   ?   ?   1.592    ?   ?   ?   1   1   1   1   H26   ?   bmse000847   4  
       3   1   ?   ?   1.592    ?   ?   ?   1   1   1   1   H27   ?   bmse000847   4  
       3   1   ?   ?   1.592    ?   ?   ?   1   1   1   1   H28   ?   bmse000847   4  
       3   1   ?   ?   1.592    ?   ?   ?   1   1   1   1   H29   ?   bmse000847   4  
       3   2   ?   ?   26.106   ?   ?   ?   1   1   1   1   C10   ?   bmse000847   4  
       3   2   ?   ?   26.106   ?   ?   ?   1   1   1   1   C11   ?   bmse000847   4  
       4   1   ?   ?   1.585    ?   ?   ?   1   1   1   1   H26   ?   bmse000847   4  
       4   1   ?   ?   1.585    ?   ?   ?   1   1   1   1   H27   ?   bmse000847   4  
       4   1   ?   ?   1.585    ?   ?   ?   1   1   1   1   H28   ?   bmse000847   4  
       4   1   ?   ?   1.585    ?   ?   ?   1   1   1   1   H29   ?   bmse000847   4  
       4   2   ?   ?   34.999   ?   ?   ?   1   1   1   1   C12   ?   bmse000847   4  
       4   2   ?   ?   34.999   ?   ?   ?   1   1   1   1   C13   ?   bmse000847   4  
       5   1   ?   ?   1.594    ?   ?   ?   1   1   1   1   H26   ?   bmse000847   4  
       5   1   ?   ?   1.594    ?   ?   ?   1   1   1   1   H27   ?   bmse000847   4  
       5   1   ?   ?   1.594    ?   ?   ?   1   1   1   1   H28   ?   bmse000847   4  
       5   1   ?   ?   1.594    ?   ?   ?   1   1   1   1   H29   ?   bmse000847   4  
       5   2   ?   ?   30.224   ?   ?   ?   1   1   1   1   C5    ?   bmse000847   4  
       5   2   ?   ?   30.224   ?   ?   ?   1   1   1   1   C6    ?   bmse000847   4  
       5   2   ?   ?   30.224   ?   ?   ?   1   1   1   1   C7    ?   bmse000847   4  
       5   2   ?   ?   30.224   ?   ?   ?   1   1   1   1   C8    ?   bmse000847   4  
       5   2   ?   ?   30.224   ?   ?   ?   1   1   1   1   C9    ?   bmse000847   4  
       6   1   ?   ?   2.274    ?   ?   ?   1   1   1   1   H30   ?   bmse000847   4  
       6   1   ?   ?   2.274    ?   ?   ?   1   1   1   1   H31   ?   bmse000847   4  
       6   1   ?   ?   2.274    ?   ?   ?   1   1   1   1   H32   ?   bmse000847   4  
       6   1   ?   ?   2.274    ?   ?   ?   1   1   1   1   H33   ?   bmse000847   4  
       6   2   ?   ?   26.100   ?   ?   ?   1   1   1   1   C10   ?   bmse000847   4  
       6   2   ?   ?   26.100   ?   ?   ?   1   1   1   1   C11   ?   bmse000847   4  
       7   1   ?   ?   1.332    ?   ?   ?   1   1   1   1   H16   ?   bmse000847   4  
       7   1   ?   ?   1.332    ?   ?   ?   1   1   1   1   H17   ?   bmse000847   4  
       7   1   ?   ?   1.332    ?   ?   ?   1   1   1   1   H18   ?   bmse000847   4  
       7   1   ?   ?   1.332    ?   ?   ?   1   1   1   1   H19   ?   bmse000847   4  
       7   1   ?   ?   1.332    ?   ?   ?   1   1   1   1   H20   ?   bmse000847   4  
       7   1   ?   ?   1.332    ?   ?   ?   1   1   1   1   H21   ?   bmse000847   4  
       7   1   ?   ?   1.332    ?   ?   ?   1   1   1   1   H22   ?   bmse000847   4  
       7   1   ?   ?   1.332    ?   ?   ?   1   1   1   1   H23   ?   bmse000847   4  
       7   1   ?   ?   1.332    ?   ?   ?   1   1   1   1   H24   ?   bmse000847   4  
       7   1   ?   ?   1.332    ?   ?   ?   1   1   1   1   H25   ?   bmse000847   4  
       7   2   ?   ?   26.046   ?   ?   ?   1   1   1   1   C10   ?   bmse000847   4  
       7   2   ?   ?   26.046   ?   ?   ?   1   1   1   1   C11   ?   bmse000847   4  
   stop_

save_