data_bmse000387

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000387
   _Entry.Title                         Chlorogenic
   _Entry.Version_type                  update
   _Entry.Submission_date               2008-01-29
   _Entry.Accession_date                2008-01-29
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2008-01-29
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.7
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000387
   _Entry.BMRB_internal_directory_name  Chlorogenic_acid

   loop_
      _Entry_author.Ordinal
      _Entry_author.Given_name
      _Entry_author.Family_name
      _Entry_author.Middle_initials
      _Entry_author.Entry_ID

     1   Qiu         Cui        ?    bmse000387    
     2   Ian         Lewis      ?    bmse000387    
     3   Francisca   Jofre      ?    bmse000387    
     4   Mark        Anderson   E.   bmse000387    
     5   John        Markley    L.   bmse000387    

   stop_

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

     1   metabolomics   'Madison Metabolomics Consortium'   MMC   bmse000387    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000387    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   16   bmse000387    
     '1H chemical shifts'    12   bmse000387    

   stop_

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

     1    2008-01-29   2008-01-29   original   BMRB     'Original spectra from MMC'                                                            bmse000387    
     2    2008-02-28   2008-01-29   update     BMRB     'Fixed mismatch between software ids and framecodes'                                   bmse000387    
     3    2008-04-08   2008-01-29   update     Author   'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre'            bmse000387    
     4    2008-07-09   2008-01-29   update     BMRB     'fixed misplaced 2D coordinates'                                                       bmse000387    
     5    2008-10-21   2008-01-29   update     BMRB     'Fixed IUPAC erroneous IUPAC names'                                                    bmse000387    
     6    2008-10-21   2008-01-29   update     BMRB     'Added assembly and entity information'                                                bmse000387    
     7    2008-10-28   2008-01-29   update     BMRB     'added image and structure file paths'                                                 bmse000387    
     8    2008-11-03   2008-01-29   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000387    
     9    2009-07-20   2008-01-29   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000387    
     10   2010-11-11   2008-01-29   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000387    
     11   2011-03-04   2008-01-29   update     BMRB     'Fixed peak list ID issue'                                                             bmse000387    
     12   2011-04-04   2008-01-29   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000387    
     13   2011-04-11   2008-01-29   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000387    
     14   2011-09-09   2008-01-29   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000387    
     15   2011-09-21   2008-01-29   update     BMRB     'Standardized Experiment_file data paths'                                              bmse000387    
     16   2011-09-21   2008-01-29   update     BMRB     'Added base dir to data file path'                                                     bmse000387    
     17   2011-12-14   2008-01-29   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000387    
     18   2012-09-13   2008-01-29   update     BMRB     'Added PubChem SID 85165180 to database loop'                                          bmse000387    
     19   2012-10-17   2008-01-29   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000387    
     20   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000387    
     21   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000387    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000387
   _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

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

     1    D.   Wheeler      D.   L.   bmse000387   1    
     2    T.   Barrett      T.   ?    bmse000387   1    
     3    D.   Benson       D.   A.   bmse000387   1    
     4    S.   Bryant       S.   H.   bmse000387   1    
     5    K.   Canese       K.   ?    bmse000387   1    
     6    V.   Chetvenin    V.   ?    bmse000387   1    
     7    D.   Church       D.   M.   bmse000387   1    
     8    M.   DiCuccio     M.   ?    bmse000387   1    
     9    R.   Edgar        R.   ?    bmse000387   1    
     10   S.   Federhen     S.   ?    bmse000387   1    
     11   L.   Geer         L.   Y.   bmse000387   1    
     12   W.   Helmberg     W.   ?    bmse000387   1    
     13   Y.   Kapustin     Y.   ?    bmse000387   1    
     14   D.   Kenton       D.   L.   bmse000387   1    
     15   O.   Khovayko     O.   ?    bmse000387   1    
     16   D.   Lipman       D.   J.   bmse000387   1    
     17   T.   Madden       T.   L.   bmse000387   1    
     18   D.   Maglott      D.   R.   bmse000387   1    
     19   J.   Ostell       J.   ?    bmse000387   1    
     20   K.   Pruitt       K.   D.   bmse000387   1    
     21   G.   Schuler      G.   D.   bmse000387   1    
     22   L.   Schriml      L.   M.   bmse000387   1    
     23   E.   Sequeira     E.   ?    bmse000387   1    
     24   S.   Sherry       S.   T.   bmse000387   1    
     25   K.   Sirotkin     K.   ?    bmse000387   1    
     26   A.   Souvorov     A.   ?    bmse000387   1    
     27   G.   Starchenko   G.   ?    bmse000387   1    
     28   T.   Suzek        T.   O.   bmse000387   1    
     29   R.   Tatusov      R.   ?    bmse000387   1    
     30   T.   Tatusova     T.   A.   bmse000387   1    
     31   L.   Bagner       L.   ?    bmse000387   1    
     32   E.   Yaschenko    E.   ?    bmse000387   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000387
   _Assembly.ID                    1
   _Assembly.Name                  'Chlorogenic acid'
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _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.Entry_ID
      _Entity_assembly.Assembly_ID

     1   Chlorogenic   1   $Chlorogenic   yes   native   no   no   bmse000387   1    

   stop_

save_

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

save_Chlorogenic
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     Chlorogenic
   _Entity.Entry_ID                         bmse000387
   _Entity.ID                               1
   _Entity.Name                             'Chlorogenic 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   bmse000387   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      bmse000387
   _Entity_natural_src_list.ID            1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _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.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $Chlorogenic   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000387   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      bmse000387
   _Entity_experimental_src_list.ID            1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

     1   1   $Chlorogenic   'chemical synthesis'   bmse000387   1    

   stop_

save_

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

save_chem_comp_1
   _Chem_comp.Sf_category                      chem_comp
   _Chem_comp.Sf_framecode                     chem_comp_1
   _Chem_comp.Entry_ID                         bmse000387
   _Chem_comp.ID                               1
   _Chem_comp.Provenance                       PubChem
   _Chem_comp.Name                             'Chlorogenic acid'
   _Chem_comp.Type                             non-polymer
   _Chem_comp.BMRB_code                        bmse000387
   _Chem_comp.InChI_code                       InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
   _Chem_comp.Paramagnetic                     no
   _Chem_comp.Aromatic                         yes
   _Chem_comp.Formula                          'C16 H18 O9'
   _Chem_comp.Formula_weight                   354.30872
   _Chem_comp.Formula_mono_iso_wt_nat          354.0950821767
   _Chem_comp.Formula_mono_iso_wt_13C          370.1487595815
   _Chem_comp.Formula_mono_iso_wt_15N          354.0950821767
   _Chem_comp.Formula_mono_iso_wt_13C_15N      370.1487595815
   _Chem_comp.Image_file_name                  bmse000387.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse000387.mol
   _Chem_comp.Struct_file_format               mol

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

     
;
Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-
;
  synonym   bmse000387   1    
     '1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)'                                                                synonym   bmse000387   1    
     '1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)'                                                                synonym   bmse000387   1    
     '3-Caffeoylquinic acid'                                                                                                                    synonym   bmse000387   1    
     'Caffeoyl quinic acid'                                                                                                                     synonym   bmse000387   1    
     '5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid'                                                                                               synonym   bmse000387   1    
     Heriguard                                                                                                                                  synonym   bmse000387   1    
     '3-(3,4-dihydroxycinnamoyl)quinic acid'                                                                                                    synonym   bmse000387   1    
     'Chlorogenic acid (8CI)'                                                                                                                   synonym   bmse000387   1    
     Chlorogenate                                                                                                                               synonym   bmse000387   1    
     
;
cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
;
                 synonym   bmse000387   1    
     'Chlorogenic acid'                                                                                                                         synonym   bmse000387   1    
     '3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid'                                             synonym   bmse000387   1    
     'Hlorogenic acid'                                                                                                                          synonym   bmse000387   1    
     
;
[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
;
        synonym   bmse000387   1    
     '3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid'                                                                                               synonym   bmse000387   1    
     
;
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-
;
synonym   bmse000387   1    
     '3-O-Caffeoylquinic acid'                                                                                                                  synonym   bmse000387   1    
     
;
[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
;
       synonym   bmse000387   1    
     '3-caffeoylquinic acid'                                                                                                                    synonym   bmse000387   1    
     '1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate'                                                                 synonym   bmse000387   1    
     
;
Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
;
                      synonym   bmse000387   1    
     'CHLOROGENIC ACID'                                                                                                                         synonym   bmse000387   1    
     '3-(3,4-Dihydroxycinnamoyl)quinic acid'                                                                                                    synonym   bmse000387   1    
     '(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid'                                      synonym   bmse000387   1    

   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

     
;
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
;
INCHI   na       na      bmse000387   1    
     InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1    INCHI   ALATIS   3.003   bmse000387   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

     
;
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
;
 PUBCHEM_IUPAC_NAME               bmse000387   1    
     
;
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid
;
    PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000387   1    
     
;
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid
;
PUBCHEM_IUPAC_OPENEYE_NAME       bmse000387   1    
     
;
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid
;
PUBCHEM_IUPAC_CAS_NAME           bmse000387   1    
     
;
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid
;
PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000387   1    

   stop_

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

     canonical   C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O                      bmse000387   1    
     isomeric    C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)\C=C\C2=CC(=C(C=C2)O)O)O)O   bmse000387   1    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     O25   O   8.0622    -0.8060   1    bmse000387   1    
     O24   O   9.2942    2.0600    2    bmse000387   1    
     O21   O   9.7942    -1.8060   3    bmse000387   1    
     O19   O   11.5263   -0.8060   4    bmse000387   1    
     O22   O   11.2942   2.0600    5    bmse000387   1    
     O23   O   9.7942    2.9260    6    bmse000387   1    
     O20   O   7.1962    0.6940    7    bmse000387   1    
     O18   O   2.0000    -0.3060   8    bmse000387   1    
     O17   O   2.0000    -2.3060   9    bmse000387   1    
     C16   C   9.7942    1.1940    10   bmse000387   1    
     C12   C   8.9282    -0.3060   11   bmse000387   1    
     C7    C   8.9282    0.6940    12   bmse000387   1    
     C6    C   10.6603   0.6940    13   bmse000387   1    
     C14   C   9.7942    -0.8060   14   bmse000387   1    
     C11   C   10.6603   -0.3060   15   bmse000387   1    
     C15   C   10.2942   2.0600    16   bmse000387   1    
     C13   C   7.1962    -0.3060   17   bmse000387   1    
     C4    C   6.3301    -0.8060   18   bmse000387   1    
     C2    C   5.4641    -0.3060   19   bmse000387   1    
     C8    C   4.5981    -0.8060   20   bmse000387   1    
     C5    C   3.7321    -0.3060   21   bmse000387   1    
     C1    C   4.5981    -1.8060   22   bmse000387   1    
     C10   C   2.8660    -0.8060   23   bmse000387   1    
     C3    C   3.7321    -2.3060   24   bmse000387   1    
     C9    C   2.8660    -1.8060   25   bmse000387   1    
     H36   H   8.9282    -0.9260   26   bmse000387   1    
     H33   H   8.7162    1.2766    27   bmse000387   1    
     H34   H   8.3176    0.5863    28   bmse000387   1    
     H31   H   11.2708   0.5863    29   bmse000387   1    
     H32   H   10.8723   1.2766    30   bmse000387   1    
     H37   H   9.2573    -1.1160   31   bmse000387   1    
     H35   H   11.1972   0.0040    32   bmse000387   1    
     H43   H   8.6742    2.0600    33   bmse000387   1    
     H41   H   10.3312   -2.1160   34   bmse000387   1    
     H40   H   12.0632   -0.4960   35   bmse000387   1    
     H42   H   11.6042   2.5969    36   bmse000387   1    
     H29   H   6.3301    -1.4260   37   bmse000387   1    
     H27   H   5.4641    0.3140    38   bmse000387   1    
     H30   H   3.7321    0.3140    39   bmse000387   1    
     H26   H   5.1350    -2.1160   40   bmse000387   1    
     H28   H   3.7321    -2.9260   41   bmse000387   1    
     H39   H   2.0000    0.3140    42   bmse000387   1    
     H38   H   2.0000    -2.9260   43   bmse000387   1    

   stop_

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

     O25   O1    BMRB     bmse000387   1    
     O24   O2    BMRB     bmse000387   1    
     O21   O3    BMRB     bmse000387   1    
     O19   O4    BMRB     bmse000387   1    
     O22   O5    BMRB     bmse000387   1    
     O23   O6    BMRB     bmse000387   1    
     O20   O7    BMRB     bmse000387   1    
     O18   O8    BMRB     bmse000387   1    
     O17   O9    BMRB     bmse000387   1    
     C16   C10   BMRB     bmse000387   1    
     C12   C11   BMRB     bmse000387   1    
     C7    C12   BMRB     bmse000387   1    
     C6    C13   BMRB     bmse000387   1    
     C14   C14   BMRB     bmse000387   1    
     C11   C15   BMRB     bmse000387   1    
     C15   C16   BMRB     bmse000387   1    
     C13   C17   BMRB     bmse000387   1    
     C4    C18   BMRB     bmse000387   1    
     C2    C19   BMRB     bmse000387   1    
     C8    C20   BMRB     bmse000387   1    
     C5    C21   BMRB     bmse000387   1    
     C1    C22   BMRB     bmse000387   1    
     C10   C23   BMRB     bmse000387   1    
     C3    C24   BMRB     bmse000387   1    
     C9    C25   BMRB     bmse000387   1    
     H36   H26   BMRB     bmse000387   1    
     H33   H27   BMRB     bmse000387   1    
     H34   H28   BMRB     bmse000387   1    
     H31   H29   BMRB     bmse000387   1    
     H32   H30   BMRB     bmse000387   1    
     H37   H31   BMRB     bmse000387   1    
     H35   H32   BMRB     bmse000387   1    
     H43   H33   BMRB     bmse000387   1    
     H41   H34   BMRB     bmse000387   1    
     H40   H35   BMRB     bmse000387   1    
     H42   H36   BMRB     bmse000387   1    
     H29   H37   BMRB     bmse000387   1    
     H27   H38   BMRB     bmse000387   1    
     H30   H39   BMRB     bmse000387   1    
     H26   H40   BMRB     bmse000387   1    
     H28   H41   BMRB     bmse000387   1    
     H39   H42   BMRB     bmse000387   1    
     H38   H43   BMRB     bmse000387   1    
     O25   O25   ALATIS   bmse000387   1    
     O24   O24   ALATIS   bmse000387   1    
     O21   O21   ALATIS   bmse000387   1    
     O19   O19   ALATIS   bmse000387   1    
     O22   O22   ALATIS   bmse000387   1    
     O23   O23   ALATIS   bmse000387   1    
     O20   O20   ALATIS   bmse000387   1    
     O18   O18   ALATIS   bmse000387   1    
     O17   O17   ALATIS   bmse000387   1    
     C16   C16   ALATIS   bmse000387   1    
     C12   C12   ALATIS   bmse000387   1    
     C7    C7    ALATIS   bmse000387   1    
     C6    C6    ALATIS   bmse000387   1    
     C14   C14   ALATIS   bmse000387   1    
     C11   C11   ALATIS   bmse000387   1    
     C15   C15   ALATIS   bmse000387   1    
     C13   C13   ALATIS   bmse000387   1    
     C4    C4    ALATIS   bmse000387   1    
     C2    C2    ALATIS   bmse000387   1    
     C8    C8    ALATIS   bmse000387   1    
     C5    C5    ALATIS   bmse000387   1    
     C1    C1    ALATIS   bmse000387   1    
     C10   C10   ALATIS   bmse000387   1    
     C3    C3    ALATIS   bmse000387   1    
     C9    C9    ALATIS   bmse000387   1    
     H36   H36   ALATIS   bmse000387   1    
     H33   H33   ALATIS   bmse000387   1    
     H34   H34   ALATIS   bmse000387   1    
     H31   H31   ALATIS   bmse000387   1    
     H32   H32   ALATIS   bmse000387   1    
     H37   H37   ALATIS   bmse000387   1    
     H35   H35   ALATIS   bmse000387   1    
     H43   H43   ALATIS   bmse000387   1    
     H41   H41   ALATIS   bmse000387   1    
     H40   H40   ALATIS   bmse000387   1    
     H42   H42   ALATIS   bmse000387   1    
     H29   H29   ALATIS   bmse000387   1    
     H27   H27   ALATIS   bmse000387   1    
     H30   H30   ALATIS   bmse000387   1    
     H26   H26   ALATIS   bmse000387   1    
     H28   H28   ALATIS   bmse000387   1    
     H39   H39   ALATIS   bmse000387   1    
     H38   H38   ALATIS   bmse000387   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.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   SING   C12   O25   bmse000387   1    
     2    covalent   SING   O25   C13   bmse000387   1    
     3    covalent   SING   C16   O24   bmse000387   1    
     4    covalent   SING   O24   H43   bmse000387   1    
     5    covalent   SING   C14   O21   bmse000387   1    
     6    covalent   SING   O21   H41   bmse000387   1    
     7    covalent   SING   C11   O19   bmse000387   1    
     8    covalent   SING   O19   H40   bmse000387   1    
     9    covalent   SING   O22   C15   bmse000387   1    
     10   covalent   SING   O22   H42   bmse000387   1    
     11   covalent   DOUB   O23   C15   bmse000387   1    
     12   covalent   DOUB   O20   C13   bmse000387   1    
     13   covalent   SING   O18   C10   bmse000387   1    
     14   covalent   SING   O18   H39   bmse000387   1    
     15   covalent   SING   O17   C9    bmse000387   1    
     16   covalent   SING   O17   H38   bmse000387   1    
     17   covalent   SING   C16   C7    bmse000387   1    
     18   covalent   SING   C16   C6    bmse000387   1    
     19   covalent   SING   C16   C15   bmse000387   1    
     20   covalent   SING   C12   C7    bmse000387   1    
     21   covalent   SING   C12   C14   bmse000387   1    
     22   covalent   SING   C12   H36   bmse000387   1    
     23   covalent   SING   C7    H33   bmse000387   1    
     24   covalent   SING   C7    H34   bmse000387   1    
     25   covalent   SING   C6    C11   bmse000387   1    
     26   covalent   SING   C6    H31   bmse000387   1    
     27   covalent   SING   C6    H32   bmse000387   1    
     28   covalent   SING   C14   C11   bmse000387   1    
     29   covalent   SING   C14   H37   bmse000387   1    
     30   covalent   SING   C11   H35   bmse000387   1    
     31   covalent   SING   C13   C4    bmse000387   1    
     32   covalent   DOUB   C4    C2    bmse000387   1    
     33   covalent   SING   C4    H29   bmse000387   1    
     34   covalent   SING   C2    C8    bmse000387   1    
     35   covalent   SING   C2    H27   bmse000387   1    
     36   covalent   DOUB   C8    C5    bmse000387   1    
     37   covalent   SING   C8    C1    bmse000387   1    
     38   covalent   SING   C5    C10   bmse000387   1    
     39   covalent   SING   C5    H30   bmse000387   1    
     40   covalent   DOUB   C1    C3    bmse000387   1    
     41   covalent   SING   C1    H26   bmse000387   1    
     42   covalent   DOUB   C10   C9    bmse000387   1    
     43   covalent   SING   C3    C9    bmse000387   1    
     44   covalent   SING   C3    H28   bmse000387   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_name
      _Chem_comp_db_link.Entry_relation_type
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

     no   PubChem          85165180        sid                 'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   PubChem          1794427         cid                 'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   PubChem          24892649        sid                 'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   PubChem          4109            sid                 'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   PubChem          152688          sid                 'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   PubChem          841192          sid                 'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   PubChem          14354           sid                 'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   PubChem          8144862         sid                 'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   PubChem          34977531        sid                 'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   PubChem          11537477        sid                 'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   PubChem          10321213        sid                 'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   'CAS Registry'   327-97-9        'registry number'   'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   'CAS Registry'   202650-88-2     'registry number'   'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   Sigma-Aldrich    C3878_SIGMA     ?                   'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   ChEBI            CHEBI:16112     ?                   'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   PDSP             Prestwick_112   ?                   'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   ChemIDplus       000327979       ?                   'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   ChemSpider       1405788         ?                   'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   BIND             330             ?                   'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   EINECS           206-325-6       ?                   'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   CCRIS            1400            ?                   'Chlorogenic acid'   'matching entry'   bmse000387   1    
     no   KEGG             C00852          'compound ID'       'Chlorogenic acid'   'matching entry'   bmse000387   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   bmse000387   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000387
   _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.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_units
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   'Chlorogenic acid'   'natural abundance'   1   $Chlorogenic   Solute      100   mM   sigma   'Chlorogenic acid'   bmse000387   1    
     2   D2O                  ?                     1   ?              Solvent     100   %    ?       ?                    bmse000387   1    
     3   'sodium phosphate'   ?                     1   ?              Buffer      50    mM   ?       ?                    bmse000387   1    
     4   'sodium azide'       ?                     1   ?              Cytocide    500   uM   ?       ?                    bmse000387   1    
     5   DSS                  ?                     1   ?              Reference   500   uM   ?       ?                    bmse000387   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      bmse000387
   _Sample_condition_list.ID            1

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

     pH            7.4   pH   bmse000387   1    
     temperature   298   K    bmse000387   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000387
   _Software.ID            1
   _Software.Name          NMRPipe

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000387   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000387   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000387
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000387   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000387   2    
     Processing        bmse000387   2    
     'Data analysis'   bmse000387   2    
     'Peak picking'    bmse000387   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000387
   _Software.ID            3
   _Software.Name          NMRDraw
   _Software.Version       2.3

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000387   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000387   3    
     'Peak picking'    bmse000387   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000387
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000387   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000387   4    
     'Peak picking'    bmse000387   4    

   stop_

save_

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

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

save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_500
   _NMR_spectrometer.Entry_ID        bmse000387
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _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      bmse000387
   _Experiment_list.ID            1

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _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.Entry_ID
      _Experiment.Experiment_list_ID

     1   '1D 1H'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000387   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000387   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000387   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000387   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000387   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000387   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000387   1    

   stop_

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

     1   1H                text/directory   nmr/set01/          'NMR experiment directory'   bmse000387   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000387   1    
     2   HH_TOCSY          text/directory   nmr/set01/          'NMR experiment directory'   bmse000387   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000387   1    
     3   13C               text/directory   nmr/set01/          'NMR experiment directory'   bmse000387   1    
     3   13C.png           image/png        nmr/set01/spectra   'Spectral image'             bmse000387   1    
     4   DEPT_90           text/directory   nmr/set01/          'NMR experiment directory'   bmse000387   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000387   1    
     5   DEPT_135          text/directory   nmr/set01/          'NMR experiment directory'   bmse000387   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000387   1    
     6   1H_13C_HSQC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000387   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000387   1    
     7   1H_13C_HMBC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000387   1    
     7   1H_13C_HMBC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000387   1    

   stop_

save_

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

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

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

save_chem_shift_reference
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_reference
   _Chem_shift_reference.Entry_ID      bmse000387
   _Chem_shift_reference.ID            1

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

     H   1    DSS   'methyl protons'   ppm   0.00   internal   direct     1.000000000   bmse000387   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000387   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_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                     bmse000387
   _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

   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   bmse000387   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000387   1    
     3   '1D 13C'             1   $sample_1   bmse000387   1    
     4   '1D DEPT90'          1   $sample_1   bmse000387   1    
     5   '1D DEPT135'         1   $sample_1   bmse000387   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000387   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000387   1    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   $software_2   bmse000387   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.Ambiguity_code
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1   1   1   C16   C   13   79.613    1   C10   bmse000387   1    
     2    1   1   1   C12   C   13   73.86     1   C11   bmse000387   1    
     3    1   1   1   C7    C   13   41.193    1   C12   bmse000387   1    
     4    1   1   1   C6    C   13   40.043    1   C13   bmse000387   1    
     5    1   1   1   C14   C   13   75.635    1   C14   bmse000387   1    
     6    1   1   1   C11   C   13   73.472    1   C15   bmse000387   1    
     7    1   1   1   C15   C   13   183.678   1   C16   bmse000387   1    
     8    1   1   1   C13   C   13   171.868   1   C17   bmse000387   1    
     9    1   1   1   C4    C   13   117.029   1   C18   bmse000387   1    
     10   1   1   1   C2    C   13   148.839   1   C19   bmse000387   1    
     11   1   1   1   C8    C   13   129.438   1   C20   bmse000387   1    
     12   1   1   1   C5    C   13   117.701   1   C21   bmse000387   1    
     13   1   1   1   C1    C   13   125.462   1   C22   bmse000387   1    
     14   1   1   1   C10   C   13   150.165   4   C23   bmse000387   1    
     15   1   1   1   C3    C   13   118.888   1   C24   bmse000387   1    
     16   1   1   1   C9    C   13   147.076   4   C25   bmse000387   1    
     17   1   1   1   H36   H   1    5.315     1   H26   bmse000387   1    
     18   1   1   1   H33   H   1    2.177     4   H27   bmse000387   1    
     19   1   1   1   H34   H   1    2.032     4   H28   bmse000387   1    
     20   1   1   1   H31   H   1    2.177     4   H29   bmse000387   1    
     21   1   1   1   H32   H   1    2.032     4   H30   bmse000387   1    
     22   1   1   1   H37   H   1    3.865     1   H31   bmse000387   1    
     23   1   1   1   H35   H   1    4.256     1   H32   bmse000387   1    
     24   1   1   1   H29   H   1    6.256     1   H37   bmse000387   1    
     25   1   1   1   H27   H   1    7.526     1   H38   bmse000387   1    
     26   1   1   1   H30   H   1    7.071     1   H39   bmse000387   1    
     27   1   1   1   H26   H   1    7.009     1   H40   bmse000387   1    
     28   1   1   1   H28   H   1    6.875     1   H41   bmse000387   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   14   bmse000387   1    
     1   16   bmse000387   1    
     2   18   bmse000387   1    
     2   19   bmse000387   1    
     2   20   bmse000387   1    
     2   21   bmse000387   1    

   stop_

save_

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

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                       bmse000387
   _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

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   'Full H'   7002.80112044818   bmse000387   1    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     2   $software_2   bmse000387   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000387   1    
     2    bmse000387   1    
     3    bmse000387   1    
     4    bmse000387   1    
     5    bmse000387   1    
     6    bmse000387   1    
     7    bmse000387   1    
     8    bmse000387   1    
     9    bmse000387   1    
     10   bmse000387   1    

   stop_

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

     1    1   integration   bmse000387   1    
     2    1   integration   bmse000387   1    
     3    1   integration   bmse000387   1    
     4    1   integration   bmse000387   1    
     5    1   integration   bmse000387   1    
     6    1   integration   bmse000387   1    
     7    1   integration   bmse000387   1    
     8    1   integration   bmse000387   1    
     9    2   integration   bmse000387   1    
     10   2   integration   bmse000387   1    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1    1   7.526   d    bmse000387   1    
     2    1   7.071   s    bmse000387   1    
     3    1   7.009   d    bmse000387   1    
     4    1   6.875   d    bmse000387   1    
     5    1   6.256   d    bmse000387   1    
     6    1   5.315   d    bmse000387   1    
     7    1   4.256   d    bmse000387   1    
     8    1   3.865   dd   bmse000387   1    
     9    1   2.177   m    bmse000387   1    
     10   1   2.032   m    bmse000387   1    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1    1   7.526   1   1   1   H27   bmse000387   1    
     2    1   7.071   1   1   1   H30   bmse000387   1    
     3    1   7.009   1   1   1   H26   bmse000387   1    
     4    1   6.875   1   1   1   H28   bmse000387   1    
     5    1   6.256   1   1   1   H29   bmse000387   1    
     6    1   5.315   1   1   1   H36   bmse000387   1    
     7    1   4.256   1   1   1   H35   bmse000387   1    
     8    1   3.865   1   1   1   H37   bmse000387   1    
     9    1   2.177   1   1   1   H33   bmse000387   1    
     9    1   2.177   1   1   1   H34   bmse000387   1    
     9    1   2.177   1   1   1   H31   bmse000387   1    
     9    1   2.177   1   1   1   H32   bmse000387   1    
     10   1   2.032   1   1   1   H33   bmse000387   1    
     10   1   2.032   1   1   1   H34   bmse000387   1    
     10   1   2.032   1   1   1   H31   bmse000387   1    
     10   1   2.032   1   1   1   H32   bmse000387   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000387   1    
     2    bmse000387   1    
     3    bmse000387   1    
     4    bmse000387   1    
     5    bmse000387   1    
     6    bmse000387   1    
     7    bmse000387   1    
     8    bmse000387   1    
     9    bmse000387   1    
     10   bmse000387   1    
     11   bmse000387   1    
     12   bmse000387   1    
     13   bmse000387   1    
     14   bmse000387   1    
     15   bmse000387   1    
     16   bmse000387   1    
     17   bmse000387   1    
     18   bmse000387   1    
     19   bmse000387   1    
     20   bmse000387   1    
     21   bmse000387   1    
     22   bmse000387   1    
     23   bmse000387   1    
     24   bmse000387   1    
     25   bmse000387   1    
     26   bmse000387   1    
     27   bmse000387   1    
     28   bmse000387   1    
     29   bmse000387   1    
     30   bmse000387   1    
     31   bmse000387   1    
     32   bmse000387   1    
     33   bmse000387   1    
     34   bmse000387   1    
     35   bmse000387   1    
     36   bmse000387   1    
     37   bmse000387   1    
     38   bmse000387   1    

   stop_

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

     1    70.943   Height   bmse000387   1    
     2    75.520   Height   bmse000387   1    
     3    96.638   Height   bmse000387   1    
     4    98.986   Height   bmse000387   1    
     5    48.418   Height   bmse000387   1    
     6    61.209   Height   bmse000387   1    
     7    84.442   Height   bmse000387   1    
     8    68.821   Height   bmse000387   1    
     9    85.318   Height   bmse000387   1    
     10   81.392   Height   bmse000387   1    
     11   16.006   Height   bmse000387   1    
     12   18.529   Height   bmse000387   1    
     13   29.368   Height   bmse000387   1    
     14   28.991   Height   bmse000387   1    
     15   20.376   Height   bmse000387   1    
     16   17.358   Height   bmse000387   1    
     17   65.476   Height   bmse000387   1    
     18   63.228   Height   bmse000387   1    
     19   47.651   Height   bmse000387   1    
     20   44.907   Height   bmse000387   1    
     21   47.335   Height   bmse000387   1    
     22   44.297   Height   bmse000387   1    
     23   21.525   Height   bmse000387   1    
     24   27.535   Height   bmse000387   1    
     25   24.300   Height   bmse000387   1    
     26   30.769   Height   bmse000387   1    
     27   37.615   Height   bmse000387   1    
     28   30.535   Height   bmse000387   1    
     29   33.208   Height   bmse000387   1    
     30   34.045   Height   bmse000387   1    
     31   56.984   Height   bmse000387   1    
     32   51.758   Height   bmse000387   1    
     33   53.905   Height   bmse000387   1    
     34   50.426   Height   bmse000387   1    
     35   28.736   Height   bmse000387   1    
     36   39.851   Height   bmse000387   1    
     37   67.295   Height   bmse000387   1    
     38   34.924   Height   bmse000387   1    

   stop_

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

     1    1   7.543   bmse000387   1    
     2    1   7.511   bmse000387   1    
     3    1   7.074   bmse000387   1    
     4    1   7.072   bmse000387   1    
     5    1   7.017   bmse000387   1    
     6    1   7.002   bmse000387   1    
     7    1   6.884   bmse000387   1    
     8    1   6.867   bmse000387   1    
     9    1   6.273   bmse000387   1    
     10   1   6.241   bmse000387   1    
     11   1   5.341   bmse000387   1    
     12   1   5.332   bmse000387   1    
     13   1   5.320   bmse000387   1    
     14   1   5.311   bmse000387   1    
     15   1   5.300   bmse000387   1    
     16   1   5.290   bmse000387   1    
     17   1   4.260   bmse000387   1    
     18   1   4.252   bmse000387   1    
     19   1   3.878   bmse000387   1    
     20   1   3.873   bmse000387   1    
     21   1   3.859   bmse000387   1    
     22   1   3.853   bmse000387   1    
     23   1   2.227   bmse000387   1    
     24   1   2.221   bmse000387   1    
     25   1   2.212   bmse000387   1    
     26   1   2.200   bmse000387   1    
     27   1   2.195   bmse000387   1    
     28   1   2.187   bmse000387   1    
     29   1   2.169   bmse000387   1    
     30   1   2.162   bmse000387   1    
     31   1   2.139   bmse000387   1    
     32   1   2.133   bmse000387   1    
     33   1   2.062   bmse000387   1    
     34   1   2.045   bmse000387   1    
     35   1   2.037   bmse000387   1    
     36   1   2.032   bmse000387   1    
     37   1   2.023   bmse000387   1    
     38   1   1.997   bmse000387   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                       bmse000387
   _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

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   C   13   'Full C'   27777.7777777778   bmse000387   2    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     2   $software_2   bmse000387   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000387   2    
     2    bmse000387   2    
     3    bmse000387   2    
     4    bmse000387   2    
     5    bmse000387   2    
     6    bmse000387   2    
     7    bmse000387   2    
     8    bmse000387   2    
     9    bmse000387   2    
     10   bmse000387   2    
     11   bmse000387   2    
     12   bmse000387   2    
     13   bmse000387   2    
     14   bmse000387   2    
     15   bmse000387   2    
     16   bmse000387   2    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1    1   183.678   s   bmse000387   2    
     2    1   171.868   s   bmse000387   2    
     3    1   150.165   s   bmse000387   2    
     4    1   148.839   s   bmse000387   2    
     5    1   147.076   s   bmse000387   2    
     6    1   129.438   s   bmse000387   2    
     7    1   125.462   s   bmse000387   2    
     8    1   118.888   s   bmse000387   2    
     9    1   117.701   s   bmse000387   2    
     10   1   117.029   s   bmse000387   2    
     11   1   79.613    s   bmse000387   2    
     12   1   75.635    s   bmse000387   2    
     13   1   73.86     s   bmse000387   2    
     14   1   73.472    s   bmse000387   2    
     15   1   41.193    s   bmse000387   2    
     16   1   40.043    s   bmse000387   2    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1    1   183.678   1   1   1   C15   bmse000387   2    
     2    1   171.868   1   1   1   C13   bmse000387   2    
     3    1   150.165   1   1   1   C10   bmse000387   2    
     3    1   150.165   1   1   1   C9    bmse000387   2    
     4    1   148.839   1   1   1   C2    bmse000387   2    
     5    1   147.076   1   1   1   C10   bmse000387   2    
     5    1   147.076   1   1   1   C9    bmse000387   2    
     6    1   129.438   1   1   1   C8    bmse000387   2    
     7    1   125.462   1   1   1   C1    bmse000387   2    
     8    1   118.888   1   1   1   C3    bmse000387   2    
     9    1   117.701   1   1   1   C5    bmse000387   2    
     10   1   117.029   1   1   1   C4    bmse000387   2    
     11   1   79.613    1   1   1   C16   bmse000387   2    
     12   1   75.635    1   1   1   C14   bmse000387   2    
     13   1   73.86     1   1   1   C12   bmse000387   2    
     14   1   73.472    1   1   1   C11   bmse000387   2    
     15   1   41.193    1   1   1   C7    bmse000387   2    
     16   1   40.043    1   1   1   C6    bmse000387   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000387   2    
     2    bmse000387   2    
     3    bmse000387   2    
     4    bmse000387   2    
     5    bmse000387   2    
     6    bmse000387   2    
     7    bmse000387   2    
     8    bmse000387   2    
     9    bmse000387   2    
     10   bmse000387   2    
     11   bmse000387   2    
     12   bmse000387   2    
     13   bmse000387   2    
     14   bmse000387   2    
     15   bmse000387   2    
     16   bmse000387   2    

   stop_

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

     1    59.965    Height   bmse000387   2    
     2    80.647    Height   bmse000387   2    
     3    53.690    Height   bmse000387   2    
     4    50.574    Height   bmse000387   2    
     5    61.912    Height   bmse000387   2    
     6    75.794    Height   bmse000387   2    
     7    63.400    Height   bmse000387   2    
     8    65.740    Height   bmse000387   2    
     9    63.626    Height   bmse000387   2    
     10   55.406    Height   bmse000387   2    
     11   108.634   Height   bmse000387   2    
     12   89.616    Height   bmse000387   2    
     13   88.348    Height   bmse000387   2    
     14   86.759    Height   bmse000387   2    
     15   63.144    Height   bmse000387   2    
     16   58.440    Height   bmse000387   2    

   stop_

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

     1    1   183.686   bmse000387   2    
     2    1   171.877   bmse000387   2    
     3    1   150.174   bmse000387   2    
     4    1   148.841   bmse000387   2    
     5    1   147.083   bmse000387   2    
     6    1   129.446   bmse000387   2    
     7    1   125.474   bmse000387   2    
     8    1   118.900   bmse000387   2    
     9    1   117.712   bmse000387   2    
     10   1   117.043   bmse000387   2    
     11   1   79.629    bmse000387   2    
     12   1   75.646    bmse000387   2    
     13   1   73.876    bmse000387   2    
     14   1   73.489    bmse000387   2    
     15   1   41.213    bmse000387   2    
     16   1   40.057    bmse000387   2    

   stop_

save_

save_spectral_peak_DEPT_90
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_90
   _Spectral_peak_list.Entry_ID                       bmse000387
   _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                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   C   13   'Full C'   27662.5172890733   bmse000387   3    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     2   $software_2   bmse000387   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000387   3    
     2   bmse000387   3    
     3   bmse000387   3    
     4   bmse000387   3    
     5   bmse000387   3    
     6   bmse000387   3    
     7   bmse000387   3    
     8   bmse000387   3    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   148.828   s   bmse000387   3    
     2   1   125.454   s   bmse000387   3    
     3   1   118.871   s   bmse000387   3    
     4   1   117.683   s   bmse000387   3    
     5   1   117.018   s   bmse000387   3    
     6   1   75.622    s   bmse000387   3    
     7   1   73.842    s   bmse000387   3    
     8   1   73.459    s   bmse000387   3    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   148.828   1   1   1   C2    bmse000387   3    
     2   1   125.454   1   1   1   C1    bmse000387   3    
     3   1   118.871   1   1   1   C3    bmse000387   3    
     4   1   117.683   1   1   1   C5    bmse000387   3    
     5   1   117.018   1   1   1   C4    bmse000387   3    
     6   1   75.622    1   1   1   C14   bmse000387   3    
     7   1   73.842    1   1   1   C12   bmse000387   3    
     8   1   73.459    1   1   1   C11   bmse000387   3    

   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                       bmse000387
   _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                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   C   13   'Full C'   27662.5172890733   bmse000387   4    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     2   $software_2   bmse000387   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000387   4    
     2    bmse000387   4    
     3    bmse000387   4    
     4    bmse000387   4    
     5    bmse000387   4    
     6    bmse000387   4    
     7    bmse000387   4    
     8    bmse000387   4    
     9    bmse000387   4    
     10   bmse000387   4    

   stop_

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

     1    1   148.828   positive   s   bmse000387   4    
     2    1   125.454   positive   s   bmse000387   4    
     3    1   118.871   positive   s   bmse000387   4    
     4    1   117.683   positive   s   bmse000387   4    
     5    1   117.018   positive   s   bmse000387   4    
     6    1   75.622    positive   s   bmse000387   4    
     7    1   73.842    positive   s   bmse000387   4    
     8    1   73.459    positive   s   bmse000387   4    
     9    1   41.179    negative   s   bmse000387   4    
     10   1   40.023    negative   s   bmse000387   4    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1    1   148.828   1   1   1   C2    bmse000387   4    
     2    1   125.454   1   1   1   C1    bmse000387   4    
     3    1   118.871   1   1   1   C3    bmse000387   4    
     4    1   117.683   1   1   1   C5    bmse000387   4    
     5    1   117.018   1   1   1   C4    bmse000387   4    
     6    1   75.622    1   1   1   C14   bmse000387   4    
     7    1   73.842    1   1   1   C12   bmse000387   4    
     8    1   73.459    1   1   1   C11   bmse000387   4    
     9    1   41.179    1   1   1   C7    bmse000387   4    
     10   1   40.023    1   1   1   C6    bmse000387   4    

   stop_

save_

save_spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000387
   _Spectral_peak_list.ID                             5
   _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

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1    'Full H'   7002.80112044818   bmse000387   5    
     2   C   13   'Full C'   22434.0998317442   bmse000387   5    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_1   bmse000387   5    
     3   $software_3   bmse000387   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000387   5    
     2    bmse000387   5    
     3    bmse000387   5    
     4    bmse000387   5    
     5    bmse000387   5    
     6    bmse000387   5    
     7    bmse000387   5    
     8    bmse000387   5    
     9    bmse000387   5    
     10   bmse000387   5    
     11   bmse000387   5    
     12   bmse000387   5    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1    1   7.427     bmse000387   5    
     1    2   148.119   bmse000387   5    
     2    1   6.909     bmse000387   5    
     2    2   125.092   bmse000387   5    
     3    1   6.776     bmse000387   5    
     3    2   118.513   bmse000387   5    
     4    1   6.977     bmse000387   5    
     4    2   117.438   bmse000387   5    
     5    1   6.159     bmse000387   5    
     5    2   116.722   bmse000387   5    
     6    1   3.763     bmse000387   5    
     6    2   75.191    bmse000387   5    
     7    1   5.218     bmse000387   5    
     7    2   73.492    bmse000387   5    
     8    1   4.156     bmse000387   5    
     8    2   72.836    bmse000387   5    
     9    1   2.102     bmse000387   5    
     9    2   40.754    bmse000387   5    
     10   1   1.918     bmse000387   5    
     10   2   40.741    bmse000387   5    
     11   1   2.048     bmse000387   5    
     11   2   39.372    bmse000387   5    
     12   1   1.939     bmse000387   5    
     12   2   39.346    bmse000387   5    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _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   7.427     1   1   1   H27   ?                                               bmse000387   5    
     1    2   148.119   1   1   1   C2    'Long range coupling with peak(s) to c18'       bmse000387   5    
     2    1   6.909     1   1   1   H26   ?                                               bmse000387   5    
     2    2   125.092   1   1   1   C1    'Long range coupling with peak(s) to c24'       bmse000387   5    
     3    1   6.776     1   1   1   H28   ?                                               bmse000387   5    
     3    2   118.513   1   1   1   C3    ?                                               bmse000387   5    
     4    1   6.977     1   1   1   H30   ?                                               bmse000387   5    
     4    2   117.438   1   1   1   C5    ?                                               bmse000387   5    
     5    1   6.159     1   1   1   H29   ?                                               bmse000387   5    
     5    2   116.722   1   1   1   C4    ?                                               bmse000387   5    
     6    1   3.763     1   1   1   H37   ?                                               bmse000387   5    
     6    2   75.191    1   1   1   C14   'Long range coupling with peak(s) to c11, 15'   bmse000387   5    
     7    1   5.218     1   1   1   H36   ?                                               bmse000387   5    
     7    2   73.492    1   1   1   C12   'Long range coupling with peak(s) to c12'       bmse000387   5    
     8    1   4.156     1   1   1   H35   ?                                               bmse000387   5    
     8    2   72.836    1   1   1   C11   ?                                               bmse000387   5    
     9    1   2.102     1   1   1   H33   ?                                               bmse000387   5    
     9    1   2.102     1   1   1   H34   ?                                               bmse000387   5    
     9    1   2.102     1   1   1   H31   ?                                               bmse000387   5    
     9    1   2.102     1   1   1   H32   ?                                               bmse000387   5    
     9    2   40.754    1   1   1   C7    ?                                               bmse000387   5    
     10   1   1.918     1   1   1   H33   ?                                               bmse000387   5    
     10   1   1.918     1   1   1   H34   ?                                               bmse000387   5    
     10   1   1.918     1   1   1   H31   ?                                               bmse000387   5    
     10   1   1.918     1   1   1   H32   ?                                               bmse000387   5    
     10   2   40.741    1   1   1   C7    ?                                               bmse000387   5    
     11   1   2.048     1   1   1   H33   ?                                               bmse000387   5    
     11   1   2.048     1   1   1   H34   ?                                               bmse000387   5    
     11   1   2.048     1   1   1   H31   ?                                               bmse000387   5    
     11   1   2.048     1   1   1   H32   ?                                               bmse000387   5    
     11   2   39.372    1   1   1   C6    ?                                               bmse000387   5    
     12   1   1.939     1   1   1   H33   ?                                               bmse000387   5    
     12   1   1.939     1   1   1   H34   ?                                               bmse000387   5    
     12   1   1.939     1   1   1   H31   ?                                               bmse000387   5    
     12   1   1.939     1   1   1   H32   ?                                               bmse000387   5    
     12   2   39.346    1   1   1   C6    ?                                               bmse000387   5    

   stop_

save_

save_spectral_peak_1H_13C_HMBC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_13C_HMBC
   _Spectral_peak_list.Entry_ID                       bmse000387
   _Spectral_peak_list.ID                             6
   _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                  7
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HMBC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1    'Full H'   6510.41666666667   bmse000387   6    
     2   C   13   'Full C'   27662.5172890733   bmse000387   6    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_1   bmse000387   6    
     3   $software_3   bmse000387   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000387   6    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   2.024     bmse000387   6    
     1   2   183.326   bmse000387   6    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   2.024     1   1   1   H33   bmse000387   6    
     1   1   2.024     1   1   1   H34   bmse000387   6    
     1   1   2.024     1   1   1   H31   bmse000387   6    
     1   1   2.024     1   1   1   H32   bmse000387   6    
     1   2   183.326   1   1   1   C15   bmse000387   6    

   stop_

save_
