data_bmse000125

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000125
   _Entry.Title                         D_trehalose
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-02-23
   _Entry.Accession_date                2006-02-23
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2006-02-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.21
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000125
   _Entry.BMRB_internal_directory_name  D_trehalose

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

     1   Francisca   Jofre      F.   ?    bmse000125    
     2   Mark        Anderson   M.   E.   bmse000125    
     3   John        Markley    J.   L.   bmse000125    

   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   bmse000125    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000125    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   38   bmse000125    
     '1H chemical shifts'    46   bmse000125    

   stop_

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

     1    .   .   2006-02-23   2006-02-23   original   BMRB     'Original spectra from MMC'                                                            bmse000125    
     2    .   .   2007-07-13   2006-02-23   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000125    
     3    .   .   2007-09-11   2006-02-23   update     BMRB     'STAR format corrections'                                                              bmse000125    
     4    .   .   2007-10-03   2006-02-23   update     Author   'Transitions and assignments provided by Gareth Westler'                               bmse000125    
     5    .   .   2008-03-17   2006-02-23   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000125    
     6    .   .   2008-04-24   2006-02-23   update     BMRB     'set _Peak_char.Type values to enumerated values'                                      bmse000125    
     7    .   .   2008-10-21   2006-02-23   update     BMRB     'Added assembly and entity information'                                                bmse000125    
     8    .   .   2008-11-03   2006-02-23   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000125    
     9    .   .   2009-07-20   2006-02-23   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000125    
     10   .   .   2010-11-09   2006-02-23   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000125    
     11   .   .   2010-11-30   2006-02-23   update     BMRB     'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000125    
     12   .   .   2011-01-28   2006-02-23   update     BMRB     'Removed previous assigned chemical shifts and  peak lists'                            bmse000125    
     13   .   .   2011-01-28   2006-02-23   update     BMRB     'Replaced spectral data with new data and images'                                      bmse000125    
     14   .   .   2011-03-28   2006-02-23   update     BMRB     'Reprocessed assignments for new data'                                                 bmse000125    
     15   .   .   2011-04-04   2006-02-23   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000125    
     16   .   .   2011-07-07   2006-02-23   update     BMRB     'Added or updated data for 1H at 0.5 and 2mM'                                          bmse000125    
     17   .   .   2011-09-09   2006-02-23   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000125    
     18   .   .   2011-12-14   2006-02-23   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000125    
     19   .   .   2012-07-19   2006-02-23   update     BMRB     'removed existing assignments, existing spectral peaks'                                bmse000125    
     20   .   .   2012-07-19   2006-02-23   update     BMRB     'Updating transitions; fixed peak description'                                         bmse000125    
     21   .   .   2012-07-24   2006-02-23   update     BMRB     'Fixed potential erros in assigned chemical shifts'                                    bmse000125    
     22   .   .   2012-09-12   2006-02-23   update     BMRB     'Fixed erroneous sample label for 2mM 1H spectral loop'                                bmse000125    
     23   .   .   2012-09-13   2006-02-23   update     BMRB     'Added PubChem SID 85164957 to database loop'                                          bmse000125    
     24   .   .   2012-09-18   2006-02-23   update     BMRB     'Fixed bad reference concentrations in sample loops'                                   bmse000125    
     25   .   .   2012-10-17   2006-02-23   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000125    
     26   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000125    
     27   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000125    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000125
   _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.   bmse000125   1    
     2    T.   Barrett      T.   ?    bmse000125   1    
     3    D.   Benson       D.   A.   bmse000125   1    
     4    S.   Bryant       S.   H.   bmse000125   1    
     5    K.   Canese       K.   ?    bmse000125   1    
     6    V.   Chetvenin    V.   ?    bmse000125   1    
     7    D.   Church       D.   M.   bmse000125   1    
     8    M.   DiCuccio     M.   ?    bmse000125   1    
     9    R.   Edgar        R.   ?    bmse000125   1    
     10   S.   Federhen     S.   ?    bmse000125   1    
     11   L.   Geer         L.   Y.   bmse000125   1    
     12   W.   Helmberg     W.   ?    bmse000125   1    
     13   Y.   Kapustin     Y.   ?    bmse000125   1    
     14   D.   Kenton       D.   L.   bmse000125   1    
     15   O.   Khovayko     O.   ?    bmse000125   1    
     16   D.   Lipman       D.   J.   bmse000125   1    
     17   T.   Madden       T.   L.   bmse000125   1    
     18   D.   Maglott      D.   R.   bmse000125   1    
     19   J.   Ostell       J.   ?    bmse000125   1    
     20   K.   Pruitt       K.   D.   bmse000125   1    
     21   G.   Schuler      G.   D.   bmse000125   1    
     22   L.   Schriml      L.   M.   bmse000125   1    
     23   E.   Sequeira     E.   ?    bmse000125   1    
     24   S.   Sherry       S.   T.   bmse000125   1    
     25   K.   Sirotkin     K.   ?    bmse000125   1    
     26   A.   Souvorov     A.   ?    bmse000125   1    
     27   G.   Starchenko   G.   ?    bmse000125   1    
     28   T.   Suzek        T.   O.   bmse000125   1    
     29   R.   Tatusov      R.   ?    bmse000125   1    
     30   T.   Tatusova     T.   A.   bmse000125   1    
     31   L.   Bagner       L.   ?    bmse000125   1    
     32   E.   Yaschenko    E.   ?    bmse000125   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000125
   _Assembly.ID                    1
   _Assembly.Name                  D-Trehalose
   _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   D_trehalose   1   $D_trehalose   yes   native   no   no   bmse000125   1    

   stop_

save_

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

save_D_trehalose
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     D_trehalose
   _Entity.Entry_ID                         bmse000125
   _Entity.ID                               1
   _Entity.Name                             D-Trehalose
   _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   bmse000125   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      bmse000125
   _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   $D_trehalose   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000125   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      bmse000125
   _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   $D_trehalose   'chemical synthesis'   bmse000125   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                     bmse000125
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         D-Trehalose
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C12 H22 O11'
   _Chem_comp.Formula_weight               342.2964800000
   _Chem_comp.Formula_mono_iso_wt_nat      342.116211549
   _Chem_comp.Formula_mono_iso_wt_13C      354.156469603
   _Chem_comp.Formula_mono_iso_wt_15N      342.116211549
   _Chem_comp.Formula_mono_iso_wt_13C_15N  354.156469603
   _Chem_comp.Image_file_name              bmse000125.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000125.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

     'alpha-D-Glucopyranoside, alpha-D-glucopyranosyl'   synonym   bmse000125   1    
     'TREHALOSE, DIHYDRATE'                              synonym   bmse000125   1    
     alpha-D-Trehalose                                   synonym   bmse000125   1    
     Mycose                                              synonym   bmse000125   1    
     Trehalose                                           synonym   bmse000125   1    
     'Ergot sugar'                                       synonym   bmse000125   1    
     alpha,alpha-Trehalose                               synonym   bmse000125   1    
     alpha,alpha'-Trehalose                              synonym   bmse000125   1    
     TREHALOSE                                           synonym   bmse000125   1    
     'Natural trehalose'                                 synonym   bmse000125   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/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
;
INCHI   na       na      bmse000125   1    
     InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1    INCHI   ALATIS   3.003   bmse000125   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

     
;
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-3,4,5-triol
;
                   IUPAC               bmse000125   1    
     
;
(2R,3R,4S,5R,6R)-2-methylol-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
;
           IUPAC_TRADITIONAL   bmse000125   1    
     
;
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
;
IUPAC_CAS           bmse000125   1    
     
;
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
;
IUPAC_OPENEYE       bmse000125   1    

   stop_

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

     isomeric    C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O   bmse000125   1    
     canonical   C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O                                                bmse000125   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

     C11   C   6.0010   -1.0000   1    bmse000125   1    
     C9    C   6.0010   -2.0000   2    bmse000125   1    
     C7    C   5.1350   -2.5000   3    bmse000125   1    
     C5    C   4.2690   -2.0000   4    bmse000125   1    
     C3    C   4.2690   -1.0000   5    bmse000125   1    
     C1    C   3.4030   -0.5000   6    bmse000125   1    
     O23   O   6.8671   -0.5000   7    bmse000125   1    
     O19   O   6.8671   -2.5000   8    bmse000125   1    
     O17   O   5.1350   -3.5000   9    bmse000125   1    
     O15   O   3.4030   -2.5000   10   bmse000125   1    
     O21   O   5.1350   -0.5000   11   bmse000125   1    
     O13   O   2.5369   -1.0000   12   bmse000125   1    
     C12   C   6.8671   0.5000    13   bmse000125   1    
     C10   C   7.7331   1.0000    14   bmse000125   1    
     C8    C   7.7331   2.0000    15   bmse000125   1    
     C6    C   6.8671   2.5000    16   bmse000125   1    
     C4    C   6.0010   2.0000    17   bmse000125   1    
     C2    C   5.1350   2.5000    18   bmse000125   1    
     O20   O   8.5991   0.5000    19   bmse000125   1    
     O18   O   8.5991   2.5000    20   bmse000125   1    
     O16   O   6.8671   3.5000    21   bmse000125   1    
     O22   O   6.0010   1.0000    22   bmse000125   1    
     O14   O   5.1350   3.5000    23   bmse000125   1    
     H36   H   6.5380   -1.3100   24   bmse000125   1    
     H34   H   6.5380   -1.6900   25   bmse000125   1    
     H32   H   5.6719   -2.8100   26   bmse000125   1    
     H30   H   4.2690   -2.6200   27   bmse000125   1    
     H28   H   4.2690   -0.3800   28   bmse000125   1    
     H24   H   3.8015   -0.0251   29   bmse000125   1    
     H25   H   3.0044   -0.0251   30   bmse000125   1    
     H44   H   6.8671   -3.1200   31   bmse000125   1    
     H42   H   4.5981   -3.8100   32   bmse000125   1    
     H40   H   3.4030   -3.1200   33   bmse000125   1    
     H38   H   2.0000   -0.6900   34   bmse000125   1    
     H37   H   7.4040   0.1900    35   bmse000125   1    
     H35   H   7.7331   0.3800    36   bmse000125   1    
     H33   H   7.7331   2.6200    37   bmse000125   1    
     H31   H   6.3301   2.8100    38   bmse000125   1    
     H29   H   5.4641   1.6900    39   bmse000125   1    
     H26   H   4.5244   2.6077    40   bmse000125   1    
     H27   H   4.9230   1.9174    41   bmse000125   1    
     H45   H   9.1360   0.8100    42   bmse000125   1    
     H43   H   8.5991   3.1200    43   bmse000125   1    
     H41   H   7.4040   3.8100    44   bmse000125   1    
     H39   H   4.5981   3.8100    45   bmse000125   1    

   stop_

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

     C11   C1    BMRB     bmse000125   1    
     C9    C2    BMRB     bmse000125   1    
     C7    C3    BMRB     bmse000125   1    
     C5    C4    BMRB     bmse000125   1    
     C3    C5    BMRB     bmse000125   1    
     C1    C6    BMRB     bmse000125   1    
     O23   O7    BMRB     bmse000125   1    
     O19   O8    BMRB     bmse000125   1    
     O17   O9    BMRB     bmse000125   1    
     O15   O10   BMRB     bmse000125   1    
     O21   O11   BMRB     bmse000125   1    
     O13   O12   BMRB     bmse000125   1    
     C12   C13   BMRB     bmse000125   1    
     C10   C14   BMRB     bmse000125   1    
     C8    C15   BMRB     bmse000125   1    
     C6    C16   BMRB     bmse000125   1    
     C4    C17   BMRB     bmse000125   1    
     C2    C18   BMRB     bmse000125   1    
     O20   O19   BMRB     bmse000125   1    
     O18   O20   BMRB     bmse000125   1    
     O16   O21   BMRB     bmse000125   1    
     O22   O22   BMRB     bmse000125   1    
     O14   O23   BMRB     bmse000125   1    
     H36   H24   BMRB     bmse000125   1    
     H34   H25   BMRB     bmse000125   1    
     H32   H26   BMRB     bmse000125   1    
     H30   H27   BMRB     bmse000125   1    
     H28   H28   BMRB     bmse000125   1    
     H24   H29   BMRB     bmse000125   1    
     H25   H30   BMRB     bmse000125   1    
     H44   H31   BMRB     bmse000125   1    
     H42   H32   BMRB     bmse000125   1    
     H40   H33   BMRB     bmse000125   1    
     H38   H34   BMRB     bmse000125   1    
     H37   H35   BMRB     bmse000125   1    
     H35   H36   BMRB     bmse000125   1    
     H33   H37   BMRB     bmse000125   1    
     H31   H38   BMRB     bmse000125   1    
     H29   H39   BMRB     bmse000125   1    
     H26   H40   BMRB     bmse000125   1    
     H27   H41   BMRB     bmse000125   1    
     H45   H42   BMRB     bmse000125   1    
     H43   H43   BMRB     bmse000125   1    
     H41   H44   BMRB     bmse000125   1    
     H39   H45   BMRB     bmse000125   1    
     C11   C11   ALATIS   bmse000125   1    
     C9    C9    ALATIS   bmse000125   1    
     C7    C7    ALATIS   bmse000125   1    
     C5    C5    ALATIS   bmse000125   1    
     C3    C3    ALATIS   bmse000125   1    
     C1    C1    ALATIS   bmse000125   1    
     O23   O23   ALATIS   bmse000125   1    
     O19   O19   ALATIS   bmse000125   1    
     O17   O17   ALATIS   bmse000125   1    
     O15   O15   ALATIS   bmse000125   1    
     O21   O21   ALATIS   bmse000125   1    
     O13   O13   ALATIS   bmse000125   1    
     C12   C12   ALATIS   bmse000125   1    
     C10   C10   ALATIS   bmse000125   1    
     C8    C8    ALATIS   bmse000125   1    
     C6    C6    ALATIS   bmse000125   1    
     C4    C4    ALATIS   bmse000125   1    
     C2    C2    ALATIS   bmse000125   1    
     O20   O20   ALATIS   bmse000125   1    
     O18   O18   ALATIS   bmse000125   1    
     O16   O16   ALATIS   bmse000125   1    
     O22   O22   ALATIS   bmse000125   1    
     O14   O14   ALATIS   bmse000125   1    
     H36   H36   ALATIS   bmse000125   1    
     H34   H34   ALATIS   bmse000125   1    
     H32   H32   ALATIS   bmse000125   1    
     H30   H30   ALATIS   bmse000125   1    
     H28   H28   ALATIS   bmse000125   1    
     H24   H24   ALATIS   bmse000125   1    
     H25   H25   ALATIS   bmse000125   1    
     H44   H44   ALATIS   bmse000125   1    
     H42   H42   ALATIS   bmse000125   1    
     H40   H40   ALATIS   bmse000125   1    
     H38   H38   ALATIS   bmse000125   1    
     H37   H37   ALATIS   bmse000125   1    
     H35   H35   ALATIS   bmse000125   1    
     H33   H33   ALATIS   bmse000125   1    
     H31   H31   ALATIS   bmse000125   1    
     H29   H29   ALATIS   bmse000125   1    
     H26   H26   ALATIS   bmse000125   1    
     H27   H27   ALATIS   bmse000125   1    
     H45   H45   ALATIS   bmse000125   1    
     H43   H43   ALATIS   bmse000125   1    
     H41   H41   ALATIS   bmse000125   1    
     H39   H39   ALATIS   bmse000125   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   C11   C9    bmse000125   1    
     2    covalent   SING   C11   O23   bmse000125   1    
     3    covalent   SING   C11   O21   bmse000125   1    
     4    covalent   SING   C11   H36   bmse000125   1    
     5    covalent   SING   C9    C7    bmse000125   1    
     6    covalent   SING   C9    O19   bmse000125   1    
     7    covalent   SING   C9    H34   bmse000125   1    
     8    covalent   SING   C7    C5    bmse000125   1    
     9    covalent   SING   C7    O17   bmse000125   1    
     10   covalent   SING   C7    H32   bmse000125   1    
     11   covalent   SING   C5    C3    bmse000125   1    
     12   covalent   SING   C5    O15   bmse000125   1    
     13   covalent   SING   C5    H30   bmse000125   1    
     14   covalent   SING   C3    C1    bmse000125   1    
     15   covalent   SING   C3    O21   bmse000125   1    
     16   covalent   SING   C3    H28   bmse000125   1    
     17   covalent   SING   C1    O13   bmse000125   1    
     18   covalent   SING   C1    H24   bmse000125   1    
     19   covalent   SING   C1    H25   bmse000125   1    
     20   covalent   SING   O23   C12   bmse000125   1    
     21   covalent   SING   O19   H44   bmse000125   1    
     22   covalent   SING   O17   H42   bmse000125   1    
     23   covalent   SING   O15   H40   bmse000125   1    
     24   covalent   SING   O13   H38   bmse000125   1    
     25   covalent   SING   C12   C10   bmse000125   1    
     26   covalent   SING   C12   O22   bmse000125   1    
     27   covalent   SING   C12   H37   bmse000125   1    
     28   covalent   SING   C10   C8    bmse000125   1    
     29   covalent   SING   C10   O20   bmse000125   1    
     30   covalent   SING   C10   H35   bmse000125   1    
     31   covalent   SING   C8    C6    bmse000125   1    
     32   covalent   SING   C8    O18   bmse000125   1    
     33   covalent   SING   C8    H33   bmse000125   1    
     34   covalent   SING   C6    C4    bmse000125   1    
     35   covalent   SING   C6    O16   bmse000125   1    
     36   covalent   SING   C6    H31   bmse000125   1    
     37   covalent   SING   C4    C2    bmse000125   1    
     38   covalent   SING   C4    O22   bmse000125   1    
     39   covalent   SING   C4    H29   bmse000125   1    
     40   covalent   SING   C2    O14   bmse000125   1    
     41   covalent   SING   C2    H26   bmse000125   1    
     42   covalent   SING   C2    H27   bmse000125   1    
     43   covalent   SING   O20   H45   bmse000125   1    
     44   covalent   SING   O18   H43   bmse000125   1    
     45   covalent   SING   O16   H41   bmse000125   1    
     46   covalent   SING   O14   H39   bmse000125   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          85164957    sid                    D-Trehalose   'matching entry'   bmse000125   1    
     no   PubChem          150495      sid                    D-Trehalose   'matching entry'   bmse000125   1    
     no   PubChem          7427        cid                    D-Trehalose   'matching entry'   bmse000125   1    
     no   PubChem          4320        sid                    D-Trehalose   'matching entry'   bmse000125   1    
     no   KEGG             C01083      'compound ID'          D-Trehalose   'matching entry'   bmse000125   1    
     no   'CAS Registry'   99-20-7     'registry number'      D-Trehalose   'matching entry'   bmse000125   1    
     no   CHEBI            16551       ?                      D-Trehalose   'matching entry'   bmse000125   1    
     no   NSC              2093        ?                      D-Trehalose   'matching entry'   bmse000125   1    
     no   EINECS           202-739-6   ?                      D-Trehalose   'matching entry'   bmse000125   1    
     no   PDB              TRE         'Chemical Component'   D-Trehalose   'matching entry'   bmse000125   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   bmse000125   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000125
   _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   D-Trehalose          'natural abundance'   1   $D_trehalose   Solute      100   mM   sigma/aldrich   'D-Trehalose dihydrate'   bmse000125   1    
     2   D2O                  ?                     ?   ?              Solvent     100   %    ?               ?                         bmse000125   1    
     3   'sodium phosphate'   ?                     ?   ?              Buffer      50    mM   ?               ?                         bmse000125   1    
     4   'sodium azide'       ?                     ?   ?              Cytocide    500   uM   ?               ?                         bmse000125   1    
     5   DSS                  ?                     ?   ?              Reference   500   uM   ?               ?                         bmse000125   1    

   stop_

save_

save_sample_2
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_2
   _Sample.Entry_ID      bmse000125
   _Sample.ID            2
   _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   D-Trehalose          'natural abundance'   1   $D_trehalose   Solute      0.5   mM   sigma/aldrich   'D-Trehalose dihydrate'   bmse000125   2    
     2   D2O                  ?                     ?   ?              Solvent     100   %    ?               ?                         bmse000125   2    
     3   'sodium phosphate'   ?                     ?   ?              Buffer      50    mM   ?               ?                         bmse000125   2    
     4   'sodium azide'       ?                     ?   ?              Cytocide    500   uM   ?               ?                         bmse000125   2    
     5   DSS                  ?                     ?   ?              Reference   2.5   uM   ?               ?                         bmse000125   2    

   stop_

save_

save_sample_3
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_3
   _Sample.Entry_ID      bmse000125
   _Sample.ID            3
   _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   D-Trehalose          'natural abundance'   1   $D_trehalose   Solute      2.0   mM   sigma/aldrich   'D-Trehalose dihydrate'   bmse000125   3    
     2   D2O                  ?                     ?   ?              Solvent     100   %    ?               ?                         bmse000125   3    
     3   'sodium phosphate'   ?                     ?   ?              Buffer      50    mM   ?               ?                         bmse000125   3    
     4   'sodium azide'       ?                     ?   ?              Cytocide    500   uM   ?               ?                         bmse000125   3    
     5   DSS                  ?                     ?   ?              Reference   10    uM   ?               ?                         bmse000125   3    

   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      bmse000125
   _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   bmse000125   1    
     temperature   298   K    bmse000125   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000125
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000125   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000125   1    
     Processing        bmse000125   1    
     'Data analysis'   bmse000125   1    
     'Peak picking'    bmse000125   1    

   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        bmse000125
   _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      bmse000125
   _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, 0.5 mM'      yes   2   $sample_2   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000125   1    
     2    '1D 1H, 2.0 mM'      yes   3   $sample_3   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000125   1    
     3    '1D 1H'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000125   1    
     4    '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000125   1    
     5    '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000125   1    
     6    '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000125   1    
     7    '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000125   1    
     8    '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000125   1    
     9    '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000125   1    
     10   '2D [1H,1H]-COSY'    yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000125   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    1        text/directory   nmr/set02/                      'NMR experiment directory'   bmse000125   1    
     1    00.png   image/png        nmr/set02/spectra/1H            'Spectral image'             bmse000125   1    
     1    01.png   image/png        nmr/set02/spectra/1H            'Spectral image'             bmse000125   1    
     2    1        text/directory   nmr/set03/                      'NMR experiment directory'   bmse000125   1    
     2    00.png   image/png        nmr/set03/spectra/1H            'Spectral image'             bmse000125   1    
     2    01.png   image/png        nmr/set03/spectra/1H            'Spectral image'             bmse000125   1    
     3    1        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000125   1    
     3    00.png   image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000125   1    
     3    01.png   image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000125   1    
     4    2        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000125   1    
     4    00.png   image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000125   1    
     4    01.png   image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000125   1    
     5    3        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000125   1    
     5    00.png   image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000125   1    
     5    01.png   image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000125   1    
     6    4        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000125   1    
     6    00.png   image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000125   1    
     6    01.png   image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000125   1    
     7    5        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000125   1    
     7    00.png   image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000125   1    
     7    01.png   image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000125   1    
     8    6        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000125   1    
     8    00.png   image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000125   1    
     8    01.png   image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000125   1    
     9    7        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000125   1    
     9    00.png   image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000125   1    
     9    01.png   image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000125   1    
     10   8        text/directory   nmr/set01/                      'NMR experiment directory'   bmse000125   1    
     10   00.png   image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000125   1    
     10   01.png   image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000125   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      bmse000125
   _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   bmse000125   1    
     C   13   DSS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000125   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                     bmse000125
   _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, 0.5 mM'      1   $sample_1   bmse000125   1    
     2    '1D 1H, 2.0 mM'      1   $sample_1   bmse000125   1    
     3    '1D 1H'              1   $sample_1   bmse000125   1    
     4    '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000125   1    
     5    '1D 13C'             1   $sample_1   bmse000125   1    
     6    '1D DEPT90'          1   $sample_1   bmse000125   1    
     7    '1D DEPT135'         1   $sample_1   bmse000125   1    
     8    '2D [1H,13C]-HSQC'   1   $sample_1   bmse000125   1    
     9    '2D [1H,13C]-HMBC'   1   $sample_1   bmse000125   1    
     10   '2D [1H,1H]-COSY'    1   $sample_1   bmse000125   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_1   bmse000125   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   C11   C   13   95.960   1   C1    bmse000125   1    
     2    1   1   1   C11   C   13   95.900   1   C1    bmse000125   1    
     3    1   1   1   C9    C   13   75.215   4   C2    bmse000125   1    
     4    1   1   1   C9    C   13   74.875   4   C2    bmse000125   1    
     5    1   1   1   C9    C   13   73.765   4   C2    bmse000125   1    
     6    1   1   1   C9    C   13   72.400   4   C2    bmse000125   1    
     7    1   1   1   C7    C   13   75.215   4   C3    bmse000125   1    
     8    1   1   1   C7    C   13   74.875   4   C3    bmse000125   1    
     9    1   1   1   C7    C   13   73.765   4   C3    bmse000125   1    
     10   1   1   1   C7    C   13   72.400   4   C3    bmse000125   1    
     11   1   1   1   C5    C   13   75.215   4   C4    bmse000125   1    
     12   1   1   1   C5    C   13   74.875   4   C4    bmse000125   1    
     13   1   1   1   C5    C   13   73.765   4   C4    bmse000125   1    
     14   1   1   1   C5    C   13   72.400   4   C4    bmse000125   1    
     15   1   1   1   C3    C   13   75.215   4   C5    bmse000125   1    
     16   1   1   1   C3    C   13   74.875   4   C5    bmse000125   1    
     17   1   1   1   C3    C   13   73.765   4   C5    bmse000125   1    
     18   1   1   1   C3    C   13   72.400   4   C5    bmse000125   1    
     19   1   1   1   C1    C   13   63.225   1   C6    bmse000125   1    
     20   1   1   1   C12   C   13   95.960   1   C13   bmse000125   1    
     21   1   1   1   C12   C   13   95.900   1   C13   bmse000125   1    
     22   1   1   1   C10   C   13   75.215   4   C14   bmse000125   1    
     23   1   1   1   C10   C   13   74.875   4   C14   bmse000125   1    
     24   1   1   1   C10   C   13   73.765   4   C14   bmse000125   1    
     25   1   1   1   C10   C   13   72.400   4   C14   bmse000125   1    
     26   1   1   1   C8    C   13   75.215   4   C15   bmse000125   1    
     27   1   1   1   C8    C   13   74.875   4   C15   bmse000125   1    
     28   1   1   1   C8    C   13   73.765   4   C15   bmse000125   1    
     29   1   1   1   C8    C   13   72.400   4   C15   bmse000125   1    
     30   1   1   1   C6    C   13   75.215   4   C16   bmse000125   1    
     31   1   1   1   C6    C   13   74.875   4   C16   bmse000125   1    
     32   1   1   1   C6    C   13   73.765   4   C16   bmse000125   1    
     33   1   1   1   C6    C   13   72.400   4   C16   bmse000125   1    
     34   1   1   1   C4    C   13   75.215   4   C17   bmse000125   1    
     35   1   1   1   C4    C   13   74.875   4   C17   bmse000125   1    
     36   1   1   1   C4    C   13   73.765   4   C17   bmse000125   1    
     37   1   1   1   C4    C   13   72.400   4   C17   bmse000125   1    
     38   1   1   1   C2    C   13   63.225   1   C18   bmse000125   1    
     39   1   1   1   H36   H   1    5.187    1   H24   bmse000125   1    
     40   1   1   1   H34   H   1    3.864    4   H25   bmse000125   1    
     41   1   1   1   H34   H   1    3.824    4   H25   bmse000125   1    
     42   1   1   1   H34   H   1    3.753    4   H25   bmse000125   1    
     43   1   1   1   H34   H   1    3.639    4   H25   bmse000125   1    
     44   1   1   1   H34   H   1    3.440    4   H25   bmse000125   1    
     45   1   1   1   H32   H   1    3.864    4   H26   bmse000125   1    
     46   1   1   1   H32   H   1    3.824    4   H26   bmse000125   1    
     47   1   1   1   H32   H   1    3.753    4   H26   bmse000125   1    
     48   1   1   1   H32   H   1    3.639    4   H26   bmse000125   1    
     49   1   1   1   H32   H   1    3.440    4   H26   bmse000125   1    
     50   1   1   1   H30   H   1    3.864    4   H27   bmse000125   1    
     51   1   1   1   H30   H   1    3.824    4   H27   bmse000125   1    
     52   1   1   1   H30   H   1    3.753    4   H27   bmse000125   1    
     53   1   1   1   H30   H   1    3.639    4   H27   bmse000125   1    
     54   1   1   1   H30   H   1    3.440    4   H27   bmse000125   1    
     55   1   1   1   H28   H   1    3.864    4   H28   bmse000125   1    
     56   1   1   1   H28   H   1    3.824    4   H28   bmse000125   1    
     57   1   1   1   H28   H   1    3.753    4   H28   bmse000125   1    
     58   1   1   1   H28   H   1    3.639    4   H28   bmse000125   1    
     59   1   1   1   H28   H   1    3.440    4   H28   bmse000125   1    
     60   1   1   1   H24   H   1    3.753    4   H29   bmse000125   1    
     61   1   1   1   H25   H   1    3.753    4   H30   bmse000125   1    
     62   1   1   1   H37   H   1    5.187    1   H35   bmse000125   1    
     63   1   1   1   H35   H   1    3.864    4   H36   bmse000125   1    
     64   1   1   1   H35   H   1    3.824    4   H36   bmse000125   1    
     65   1   1   1   H35   H   1    3.753    4   H36   bmse000125   1    
     66   1   1   1   H35   H   1    3.639    4   H36   bmse000125   1    
     67   1   1   1   H35   H   1    3.440    4   H36   bmse000125   1    
     68   1   1   1   H33   H   1    3.864    4   H37   bmse000125   1    
     69   1   1   1   H33   H   1    3.824    4   H37   bmse000125   1    
     70   1   1   1   H33   H   1    3.753    4   H37   bmse000125   1    
     71   1   1   1   H33   H   1    3.639    4   H37   bmse000125   1    
     72   1   1   1   H33   H   1    3.440    4   H37   bmse000125   1    
     73   1   1   1   H31   H   1    3.864    4   H38   bmse000125   1    
     74   1   1   1   H31   H   1    3.824    4   H38   bmse000125   1    
     75   1   1   1   H31   H   1    3.753    4   H38   bmse000125   1    
     76   1   1   1   H31   H   1    3.639    4   H38   bmse000125   1    
     77   1   1   1   H31   H   1    3.440    4   H38   bmse000125   1    
     78   1   1   1   H29   H   1    3.864    4   H39   bmse000125   1    
     79   1   1   1   H29   H   1    3.824    4   H39   bmse000125   1    
     80   1   1   1   H29   H   1    3.753    4   H39   bmse000125   1    
     81   1   1   1   H29   H   1    3.639    4   H39   bmse000125   1    
     82   1   1   1   H29   H   1    3.440    4   H39   bmse000125   1    
     83   1   1   1   H26   H   1    3.753    4   H40   bmse000125   1    
     84   1   1   1   H27   H   1    3.753    4   H41   bmse000125   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   3    bmse000125   1    
     1   7    bmse000125   1    
     1   11   bmse000125   1    
     1   15   bmse000125   1    
     1   22   bmse000125   1    
     1   26   bmse000125   1    
     1   30   bmse000125   1    
     1   34   bmse000125   1    
     2   4    bmse000125   1    
     2   8    bmse000125   1    
     2   12   bmse000125   1    
     2   16   bmse000125   1    
     2   23   bmse000125   1    
     2   27   bmse000125   1    
     2   31   bmse000125   1    
     2   35   bmse000125   1    
     3   5    bmse000125   1    
     3   9    bmse000125   1    
     3   13   bmse000125   1    
     3   17   bmse000125   1    
     3   24   bmse000125   1    
     3   28   bmse000125   1    
     3   32   bmse000125   1    
     3   36   bmse000125   1    
     4   6    bmse000125   1    
     4   10   bmse000125   1    
     4   14   bmse000125   1    
     4   18   bmse000125   1    
     4   25   bmse000125   1    
     4   29   bmse000125   1    
     4   33   bmse000125   1    
     4   37   bmse000125   1    
     5   40   bmse000125   1    
     5   45   bmse000125   1    
     5   50   bmse000125   1    
     5   55   bmse000125   1    
     5   63   bmse000125   1    
     5   68   bmse000125   1    
     5   73   bmse000125   1    
     5   78   bmse000125   1    
     6   41   bmse000125   1    
     6   46   bmse000125   1    
     6   51   bmse000125   1    
     6   56   bmse000125   1    
     6   64   bmse000125   1    
     6   69   bmse000125   1    
     6   74   bmse000125   1    
     6   79   bmse000125   1    
     7   42   bmse000125   1    
     7   47   bmse000125   1    
     7   52   bmse000125   1    
     7   57   bmse000125   1    
     7   60   bmse000125   1    
     7   61   bmse000125   1    
     7   65   bmse000125   1    
     7   70   bmse000125   1    
     7   75   bmse000125   1    
     7   80   bmse000125   1    
     7   83   bmse000125   1    
     7   84   bmse000125   1    
     8   43   bmse000125   1    
     8   48   bmse000125   1    
     8   53   bmse000125   1    
     8   58   bmse000125   1    
     8   66   bmse000125   1    
     8   71   bmse000125   1    
     8   76   bmse000125   1    
     8   81   bmse000125   1    
     9   44   bmse000125   1    
     9   49   bmse000125   1    
     9   54   bmse000125   1    
     9   59   bmse000125   1    
     9   67   bmse000125   1    
     9   72   bmse000125   1    
     9   77   bmse000125   1    
     9   82   bmse000125   1    

   stop_

save_

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

save_spectral_peak_1Hp5
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1Hp5
   _Spectral_peak_list.Entry_ID                       bmse000125
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      2
   _Spectral_peak_list.Sample_label                   $sample_2
   _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, 0.5 mM'
   _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'   6493.50649350649   bmse000125   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

     1   $software_1   bmse000125   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000125   1    
     2    bmse000125   1    
     3    bmse000125   1    
     4    bmse000125   1    
     5    bmse000125   1    
     6    bmse000125   1    
     7    bmse000125   1    
     8    bmse000125   1    
     9    bmse000125   1    
     10   bmse000125   1    
     11   bmse000125   1    
     12   bmse000125   1    
     13   bmse000125   1    
     14   bmse000125   1    
     15   bmse000125   1    
     16   bmse000125   1    
     17   bmse000125   1    
     18   bmse000125   1    
     19   bmse000125   1    
     20   bmse000125   1    
     21   bmse000125   1    
     22   bmse000125   1    
     23   bmse000125   1    
     24   bmse000125   1    
     25   bmse000125   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    5.54   Height   bmse000125   1    
     2    5.54   Height   bmse000125   1    
     3    3.35   Height   bmse000125   1    
     4    2.83   Height   bmse000125   1    
     5    3.06   Height   bmse000125   1    
     6    5.70   Height   bmse000125   1    
     7    3.82   Height   bmse000125   1    
     8    5.16   Height   bmse000125   1    
     9    6.05   Height   bmse000125   1    
     10   2.28   Height   bmse000125   1    
     11   2.00   Height   bmse000125   1    
     12   1.96   Height   bmse000125   1    
     13   2.47   Height   bmse000125   1    
     14   2.37   Height   bmse000125   1    
     15   4.20   Height   bmse000125   1    
     16   2.93   Height   bmse000125   1    
     17   2.83   Height   bmse000125   1    
     18   1.98   Height   bmse000125   1    
     19   4.32   Height   bmse000125   1    
     20   4.10   Height   bmse000125   1    
     21   3.56   Height   bmse000125   1    
     22   3.53   Height   bmse000125   1    
     23   3.66   Height   bmse000125   1    
     24   5.83   Height   bmse000125   1    
     25   3.02   Height   bmse000125   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   5.1934   bmse000125   1    
     2    1   5.1858   bmse000125   1    
     3    1   3.8701   bmse000125   1    
     4    1   3.8663   bmse000125   1    
     5    1   3.8623   bmse000125   1    
     6    1   3.8512   bmse000125   1    
     7    1   3.8420   bmse000125   1    
     8    1   3.8384   bmse000125   1    
     9    1   3.8320   bmse000125   1    
     10   1   3.8213   bmse000125   1    
     11   1   3.8174   bmse000125   1    
     12   1   3.8116   bmse000125   1    
     13   1   3.8010   bmse000125   1    
     14   1   3.7976   bmse000125   1    
     15   1   3.7743   bmse000125   1    
     16   1   3.7640   bmse000125   1    
     17   1   3.7504   bmse000125   1    
     18   1   3.7404   bmse000125   1    
     19   1   3.6533   bmse000125   1    
     20   1   3.6456   bmse000125   1    
     21   1   3.6334   bmse000125   1    
     22   1   3.6257   bmse000125   1    
     23   1   3.4585   bmse000125   1    
     24   1   3.4396   bmse000125   1    
     25   1   3.4206   bmse000125   1    

   stop_

save_

save_spectral_peak_1H_2
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_2
   _Spectral_peak_list.Entry_ID                       bmse000125
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      3
   _Spectral_peak_list.Sample_label                   $sample_3
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  2
   _Spectral_peak_list.Experiment_name                '1D 1H, 2.0 mM'
   _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'   6493.50649350649   bmse000125   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

     1   $software_1   bmse000125   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000125   2    
     2    bmse000125   2    
     3    bmse000125   2    
     4    bmse000125   2    
     5    bmse000125   2    
     6    bmse000125   2    
     7    bmse000125   2    
     8    bmse000125   2    
     9    bmse000125   2    
     10   bmse000125   2    
     11   bmse000125   2    
     12   bmse000125   2    
     13   bmse000125   2    
     14   bmse000125   2    
     15   bmse000125   2    
     16   bmse000125   2    
     17   bmse000125   2    
     18   bmse000125   2    
     19   bmse000125   2    
     20   bmse000125   2    
     21   bmse000125   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    3.33   Height   bmse000125   2    
     2    3.39   Height   bmse000125   2    
     3    2.33   Height   bmse000125   2    
     4    1.77   Height   bmse000125   2    
     5    3.49   Height   bmse000125   2    
     6    2.89   Height   bmse000125   2    
     7    3.51   Height   bmse000125   2    
     8    1.32   Height   bmse000125   2    
     9    1.15   Height   bmse000125   2    
     10   1.44   Height   bmse000125   2    
     11   2.29   Height   bmse000125   2    
     12   1.60   Height   bmse000125   2    
     13   1.52   Height   bmse000125   2    
     14   1.09   Height   bmse000125   2    
     15   2.26   Height   bmse000125   2    
     16   2.18   Height   bmse000125   2    
     17   1.86   Height   bmse000125   2    
     18   1.86   Height   bmse000125   2    
     19   1.98   Height   bmse000125   2    
     20   3.33   Height   bmse000125   2    
     21   1.65   Height   bmse000125   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   5.1933   bmse000125   2    
     2    1   5.1857   bmse000125   2    
     3    1   3.8680   bmse000125   2    
     4    1   3.8626   bmse000125   2    
     5    1   3.8497   bmse000125   2    
     6    1   3.8386   bmse000125   2    
     7    1   3.8309   bmse000125   2    
     8    1   3.8209   bmse000125   2    
     9    1   3.8113   bmse000125   2    
     10   1   3.8004   bmse000125   2    
     11   1   3.7734   bmse000125   2    
     12   1   3.7632   bmse000125   2    
     13   1   3.7496   bmse000125   2    
     14   1   3.7395   bmse000125   2    
     15   1   3.6532   bmse000125   2    
     16   1   3.6456   bmse000125   2    
     17   1   3.6333   bmse000125   2    
     18   1   3.6256   bmse000125   2    
     19   1   3.4579   bmse000125   2    
     20   1   3.4388   bmse000125   2    
     21   1   3.4200   bmse000125   2    

   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                       bmse000125
   _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                  3
   _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'   6493.50649350649   bmse000125   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

     1   $software_1   bmse000125   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000125   3    
     2   bmse000125   3    
     3   bmse000125   3    
     4   bmse000125   3    
     5   bmse000125   3    
     6   bmse000125   3    

   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   1     0.5   integration   bmse000125   3    
     2   0.6   ?     integration   bmse000125   3    
     3   3     0.5   integration   bmse000125   3    
     4   1     0.5   integration   bmse000125   3    
     5   1     0.5   integration   bmse000125   3    
     6   1     0.5   integration   bmse000125   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   5.187   d    bmse000125   3    
     2   1   3.864   d    bmse000125   3    
     3   1   3.824   m    bmse000125   3    
     4   1   3.753   dd   bmse000125   3    
     5   1   3.639   dd   bmse000125   3    
     6   1   3.44    t    bmse000125   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_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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   5.187   1   1   1   1   H36   bmse000125   3    
     1   1   5.187   1   1   1   1   H37   bmse000125   3    
     2   1   3.864   1   1   1   1   H34   bmse000125   3    
     2   1   3.864   1   1   1   1   H32   bmse000125   3    
     2   1   3.864   1   1   1   1   H30   bmse000125   3    
     2   1   3.864   1   1   1   1   H28   bmse000125   3    
     2   1   3.864   1   1   1   1   H35   bmse000125   3    
     2   1   3.864   1   1   1   1   H33   bmse000125   3    
     2   1   3.864   1   1   1   1   H31   bmse000125   3    
     2   1   3.864   1   1   1   1   H29   bmse000125   3    
     3   1   3.824   1   1   1   1   H34   bmse000125   3    
     3   1   3.824   1   1   1   1   H32   bmse000125   3    
     3   1   3.824   1   1   1   1   H30   bmse000125   3    
     3   1   3.824   1   1   1   1   H28   bmse000125   3    
     3   1   3.824   1   1   1   1   H35   bmse000125   3    
     3   1   3.824   1   1   1   1   H33   bmse000125   3    
     3   1   3.824   1   1   1   1   H31   bmse000125   3    
     3   1   3.824   1   1   1   1   H29   bmse000125   3    
     4   1   3.753   1   1   1   1   H34   bmse000125   3    
     4   1   3.753   1   1   1   1   H32   bmse000125   3    
     4   1   3.753   1   1   1   1   H30   bmse000125   3    
     4   1   3.753   1   1   1   1   H28   bmse000125   3    
     4   1   3.753   1   1   1   1   H24   bmse000125   3    
     4   1   3.753   1   1   1   1   H25   bmse000125   3    
     4   1   3.753   1   1   1   1   H35   bmse000125   3    
     4   1   3.753   1   1   1   1   H33   bmse000125   3    
     4   1   3.753   1   1   1   1   H31   bmse000125   3    
     4   1   3.753   1   1   1   1   H29   bmse000125   3    
     4   1   3.753   1   1   1   1   H26   bmse000125   3    
     4   1   3.753   1   1   1   1   H27   bmse000125   3    
     5   1   3.639   1   1   1   1   H34   bmse000125   3    
     5   1   3.639   1   1   1   1   H32   bmse000125   3    
     5   1   3.639   1   1   1   1   H30   bmse000125   3    
     5   1   3.639   1   1   1   1   H28   bmse000125   3    
     5   1   3.639   1   1   1   1   H35   bmse000125   3    
     5   1   3.639   1   1   1   1   H33   bmse000125   3    
     5   1   3.639   1   1   1   1   H31   bmse000125   3    
     5   1   3.639   1   1   1   1   H29   bmse000125   3    
     6   1   3.44    1   1   1   1   H34   bmse000125   3    
     6   1   3.44    1   1   1   1   H32   bmse000125   3    
     6   1   3.44    1   1   1   1   H30   bmse000125   3    
     6   1   3.44    1   1   1   1   H28   bmse000125   3    
     6   1   3.44    1   1   1   1   H35   bmse000125   3    
     6   1   3.44    1   1   1   1   H33   bmse000125   3    
     6   1   3.44    1   1   1   1   H31   bmse000125   3    
     6   1   3.44    1   1   1   1   H29   bmse000125   3    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000125   3    
     2    bmse000125   3    
     3    bmse000125   3    
     4    bmse000125   3    
     5    bmse000125   3    
     6    bmse000125   3    
     7    bmse000125   3    
     8    bmse000125   3    
     9    bmse000125   3    
     10   bmse000125   3    
     11   bmse000125   3    
     12   bmse000125   3    
     13   bmse000125   3    
     14   bmse000125   3    
     15   bmse000125   3    
     16   bmse000125   3    
     17   bmse000125   3    
     18   bmse000125   3    
     19   bmse000125   3    
     20   bmse000125   3    
     21   bmse000125   3    
     22   bmse000125   3    
     23   bmse000125   3    

   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    178059696   Height   bmse000125   3    
     2    177614560   Height   bmse000125   3    
     3    153010800   Height   bmse000125   3    
     4    178634128   Height   bmse000125   3    
     5    146314704   Height   bmse000125   3    
     6    168994368   Height   bmse000125   3    
     7    159251904   Height   bmse000125   3    
     8    83627264    Height   bmse000125   3    
     9    73500392    Height   bmse000125   3    
     10   69375544    Height   bmse000125   3    
     11   83884288    Height   bmse000125   3    
     12   78673096    Height   bmse000125   3    
     13   130517184   Height   bmse000125   3    
     14   95099928    Height   bmse000125   3    
     15   87108960    Height   bmse000125   3    
     16   62926208    Height   bmse000125   3    
     17   123889416   Height   bmse000125   3    
     18   119540600   Height   bmse000125   3    
     19   105181168   Height   bmse000125   3    
     20   99512776    Height   bmse000125   3    
     21   101930208   Height   bmse000125   3    
     22   170754848   Height   bmse000125   3    
     23   87495000    Height   bmse000125   3    

   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   5.190   bmse000125   3    
     2    1   5.182   bmse000125   3    
     3    1   3.865   bmse000125   3    
     4    1   3.845   bmse000125   3    
     5    1   3.841   bmse000125   3    
     6    1   3.837   bmse000125   3    
     7    1   3.827   bmse000125   3    
     8    1   3.820   bmse000125   3    
     9    1   3.816   bmse000125   3    
     10   1   3.810   bmse000125   3    
     11   1   3.800   bmse000125   3    
     12   1   3.796   bmse000125   3    
     13   1   3.770   bmse000125   3    
     14   1   3.760   bmse000125   3    
     15   1   3.746   bmse000125   3    
     16   1   3.736   bmse000125   3    
     17   1   3.652   bmse000125   3    
     18   1   3.645   bmse000125   3    
     19   1   3.632   bmse000125   3    
     20   1   3.625   bmse000125   3    
     21   1   3.458   bmse000125   3    
     22   1   3.439   bmse000125   3    
     23   1   3.420   bmse000125   3    

   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                       bmse000125
   _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 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'   29761.9047619048   bmse000125   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

     1   $software_1   bmse000125   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000125   4    
     2   bmse000125   4    
     3   bmse000125   4    
     4   bmse000125   4    
     5   bmse000125   4    
     6   bmse000125   4    

   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   95.96    bmse000125   4    
     2   1   95.9     bmse000125   4    
     3   1   75.215   bmse000125   4    
     4   1   74.875   bmse000125   4    
     5   1   73.765   bmse000125   4    
     6   1   72.4     bmse000125   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_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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   95.96    1   1   1   1   C11   bmse000125   4    
     1   1   95.96    1   1   1   1   C12   bmse000125   4    
     2   1   95.9     1   1   1   1   C11   bmse000125   4    
     2   1   95.9     1   1   1   1   C12   bmse000125   4    
     3   1   75.215   1   1   1   1   C10   bmse000125   4    
     3   1   75.215   1   1   1   1   C8    bmse000125   4    
     3   1   75.215   1   1   1   1   C6    bmse000125   4    
     3   1   75.215   1   1   1   1   C4    bmse000125   4    
     3   1   75.215   1   1   1   1   C9    bmse000125   4    
     3   1   75.215   1   1   1   1   C7    bmse000125   4    
     3   1   75.215   1   1   1   1   C5    bmse000125   4    
     3   1   75.215   1   1   1   1   C3    bmse000125   4    
     4   1   74.875   1   1   1   1   C10   bmse000125   4    
     4   1   74.875   1   1   1   1   C8    bmse000125   4    
     4   1   74.875   1   1   1   1   C6    bmse000125   4    
     4   1   74.875   1   1   1   1   C4    bmse000125   4    
     4   1   74.875   1   1   1   1   C9    bmse000125   4    
     4   1   74.875   1   1   1   1   C7    bmse000125   4    
     4   1   74.875   1   1   1   1   C5    bmse000125   4    
     4   1   74.875   1   1   1   1   C3    bmse000125   4    
     5   1   73.765   1   1   1   1   C10   bmse000125   4    
     5   1   73.765   1   1   1   1   C8    bmse000125   4    
     5   1   73.765   1   1   1   1   C6    bmse000125   4    
     5   1   73.765   1   1   1   1   C4    bmse000125   4    
     5   1   73.765   1   1   1   1   C9    bmse000125   4    
     5   1   73.765   1   1   1   1   C7    bmse000125   4    
     5   1   73.765   1   1   1   1   C5    bmse000125   4    
     5   1   73.765   1   1   1   1   C3    bmse000125   4    
     6   1   72.4     1   1   1   1   C10   bmse000125   4    
     6   1   72.4     1   1   1   1   C8    bmse000125   4    
     6   1   72.4     1   1   1   1   C6    bmse000125   4    
     6   1   72.4     1   1   1   1   C4    bmse000125   4    
     6   1   72.4     1   1   1   1   C9    bmse000125   4    
     6   1   72.4     1   1   1   1   C7    bmse000125   4    
     6   1   72.4     1   1   1   1   C5    bmse000125   4    
     6   1   72.4     1   1   1   1   C3    bmse000125   4    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000125   4    
     2   bmse000125   4    
     3   bmse000125   4    
     4   bmse000125   4    
     5   bmse000125   4    
     6   bmse000125   4    
     7   bmse000125   4    

   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   103067112   Height   bmse000125   4    
     2   132449872   Height   bmse000125   4    
     3   166781136   Height   bmse000125   4    
     4   176686240   Height   bmse000125   4    
     5   323454080   Height   bmse000125   4    
     6   215336912   Height   bmse000125   4    
     7   127531040   Height   bmse000125   4    

   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   95.979   bmse000125   4    
     2   1   95.914   bmse000125   4    
     3   1   75.235   bmse000125   4    
     4   1   74.897   bmse000125   4    
     5   1   73.779   bmse000125   4    
     6   1   72.412   bmse000125   4    
     7   1   63.246   bmse000125   4    

   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                       bmse000125
   _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                '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'   29761.9047619048   bmse000125   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   bmse000125   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000125   5    
     2   bmse000125   5    
     3   bmse000125   5    
     4   bmse000125   5    
     5   bmse000125   5    
     6   bmse000125   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   95.973   bmse000125   5    
     2   1   95.898   bmse000125   5    
     3   1   75.221   bmse000125   5    
     4   1   74.88    bmse000125   5    
     5   1   73.77    bmse000125   5    
     6   1   72.404   bmse000125   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_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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   95.973   1   1   1   1   C11   bmse000125   5    
     1   1   95.973   1   1   1   1   C12   bmse000125   5    
     2   1   95.898   1   1   1   1   C11   bmse000125   5    
     2   1   95.898   1   1   1   1   C12   bmse000125   5    
     3   1   75.221   1   1   1   1   C10   bmse000125   5    
     3   1   75.221   1   1   1   1   C8    bmse000125   5    
     3   1   75.221   1   1   1   1   C6    bmse000125   5    
     3   1   75.221   1   1   1   1   C4    bmse000125   5    
     3   1   75.221   1   1   1   1   C9    bmse000125   5    
     3   1   75.221   1   1   1   1   C7    bmse000125   5    
     3   1   75.221   1   1   1   1   C5    bmse000125   5    
     3   1   75.221   1   1   1   1   C3    bmse000125   5    
     4   1   74.88    1   1   1   1   C10   bmse000125   5    
     4   1   74.88    1   1   1   1   C8    bmse000125   5    
     4   1   74.88    1   1   1   1   C6    bmse000125   5    
     4   1   74.88    1   1   1   1   C4    bmse000125   5    
     4   1   74.88    1   1   1   1   C9    bmse000125   5    
     4   1   74.88    1   1   1   1   C7    bmse000125   5    
     4   1   74.88    1   1   1   1   C5    bmse000125   5    
     4   1   74.88    1   1   1   1   C3    bmse000125   5    
     5   1   73.77    1   1   1   1   C10   bmse000125   5    
     5   1   73.77    1   1   1   1   C8    bmse000125   5    
     5   1   73.77    1   1   1   1   C6    bmse000125   5    
     5   1   73.77    1   1   1   1   C4    bmse000125   5    
     5   1   73.77    1   1   1   1   C9    bmse000125   5    
     5   1   73.77    1   1   1   1   C7    bmse000125   5    
     5   1   73.77    1   1   1   1   C5    bmse000125   5    
     5   1   73.77    1   1   1   1   C3    bmse000125   5    
     6   1   72.404   1   1   1   1   C10   bmse000125   5    
     6   1   72.404   1   1   1   1   C8    bmse000125   5    
     6   1   72.404   1   1   1   1   C6    bmse000125   5    
     6   1   72.404   1   1   1   1   C4    bmse000125   5    
     6   1   72.404   1   1   1   1   C9    bmse000125   5    
     6   1   72.404   1   1   1   1   C7    bmse000125   5    
     6   1   72.404   1   1   1   1   C5    bmse000125   5    
     6   1   72.404   1   1   1   1   C3    bmse000125   5    

   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                       bmse000125
   _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                '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'   29761.9047619048   bmse000125   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   bmse000125   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000125   6    
     2   bmse000125   6    
     3   bmse000125   6    
     4   bmse000125   6    
     5   bmse000125   6    
     6   bmse000125   6    

   stop_

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

     1   1   95.929   positive   bmse000125   6    
     2   1   75.214   positive   bmse000125   6    
     3   1   74.874   positive   bmse000125   6    
     4   1   73.762   positive   bmse000125   6    
     5   1   72.401   positive   bmse000125   6    
     6   1   63.223   negative   bmse000125   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_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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   95.929   1   1   1   1   C11   bmse000125   6    
     1   1   95.929   1   1   1   1   C12   bmse000125   6    
     2   1   75.214   1   1   1   1   C10   bmse000125   6    
     2   1   75.214   1   1   1   1   C8    bmse000125   6    
     2   1   75.214   1   1   1   1   C6    bmse000125   6    
     2   1   75.214   1   1   1   1   C4    bmse000125   6    
     2   1   75.214   1   1   1   1   C9    bmse000125   6    
     2   1   75.214   1   1   1   1   C7    bmse000125   6    
     2   1   75.214   1   1   1   1   C5    bmse000125   6    
     2   1   75.214   1   1   1   1   C3    bmse000125   6    
     3   1   74.874   1   1   1   1   C10   bmse000125   6    
     3   1   74.874   1   1   1   1   C8    bmse000125   6    
     3   1   74.874   1   1   1   1   C6    bmse000125   6    
     3   1   74.874   1   1   1   1   C4    bmse000125   6    
     3   1   74.874   1   1   1   1   C9    bmse000125   6    
     3   1   74.874   1   1   1   1   C7    bmse000125   6    
     3   1   74.874   1   1   1   1   C5    bmse000125   6    
     3   1   74.874   1   1   1   1   C3    bmse000125   6    
     4   1   73.762   1   1   1   1   C10   bmse000125   6    
     4   1   73.762   1   1   1   1   C8    bmse000125   6    
     4   1   73.762   1   1   1   1   C6    bmse000125   6    
     4   1   73.762   1   1   1   1   C4    bmse000125   6    
     4   1   73.762   1   1   1   1   C9    bmse000125   6    
     4   1   73.762   1   1   1   1   C7    bmse000125   6    
     4   1   73.762   1   1   1   1   C5    bmse000125   6    
     4   1   73.762   1   1   1   1   C3    bmse000125   6    
     5   1   72.401   1   1   1   1   C10   bmse000125   6    
     5   1   72.401   1   1   1   1   C8    bmse000125   6    
     5   1   72.401   1   1   1   1   C6    bmse000125   6    
     5   1   72.401   1   1   1   1   C4    bmse000125   6    
     5   1   72.401   1   1   1   1   C9    bmse000125   6    
     5   1   72.401   1   1   1   1   C7    bmse000125   6    
     5   1   72.401   1   1   1   1   C5    bmse000125   6    
     5   1   72.401   1   1   1   1   C3    bmse000125   6    
     6   1   63.223   1   1   1   1   C2    bmse000125   6    
     6   1   63.223   1   1   1   1   C1    bmse000125   6    

   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                       bmse000125
   _Spectral_peak_list.ID                             7
   _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                  8
   _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'   6493.50649350649   bmse000125   7    
     2   C   13   'Full C'   18854.049891114    bmse000125   7    

   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   bmse000125   7    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000125   7    
     2   bmse000125   7    
     3   bmse000125   7    
     4   bmse000125   7    
     5   bmse000125   7    
     6   bmse000125   7    

   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   5.178    1JCH   bmse000125   7    
     1   2   95.949   1JCH   bmse000125   7    
     2   1   3.824    1JCH   bmse000125   7    
     2   2   75.109   1JCH   bmse000125   7    
     3   1   3.64     1JCH   bmse000125   7    
     3   2   73.797   1JCH   bmse000125   7    
     4   1   3.444    1JCH   bmse000125   7    
     4   2   72.453   1JCH   bmse000125   7    
     5   1   3.832    1JCH   bmse000125   7    
     5   2   63.24    1JCH   bmse000125   7    
     6   1   3.75     1JCH   bmse000125   7    
     6   2   63.228   1JCH   bmse000125   7    

   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_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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   5.178    1   1   1   1   H36   bmse000125   7    
     1   1   5.178    1   1   1   1   H37   bmse000125   7    
     1   2   95.949   1   1   1   1   C11   bmse000125   7    
     1   2   95.949   1   1   1   1   C12   bmse000125   7    
     2   1   3.824    1   1   1   1   H34   bmse000125   7    
     2   1   3.824    1   1   1   1   H32   bmse000125   7    
     2   1   3.824    1   1   1   1   H30   bmse000125   7    
     2   1   3.824    1   1   1   1   H28   bmse000125   7    
     2   1   3.824    1   1   1   1   H35   bmse000125   7    
     2   1   3.824    1   1   1   1   H33   bmse000125   7    
     2   1   3.824    1   1   1   1   H31   bmse000125   7    
     2   1   3.824    1   1   1   1   H29   bmse000125   7    
     2   2   75.109   1   1   1   1   C10   bmse000125   7    
     2   2   75.109   1   1   1   1   C8    bmse000125   7    
     2   2   75.109   1   1   1   1   C6    bmse000125   7    
     2   2   75.109   1   1   1   1   C4    bmse000125   7    
     2   2   75.109   1   1   1   1   C9    bmse000125   7    
     2   2   75.109   1   1   1   1   C7    bmse000125   7    
     2   2   75.109   1   1   1   1   C5    bmse000125   7    
     2   2   75.109   1   1   1   1   C3    bmse000125   7    
     3   1   3.64     1   1   1   1   H34   bmse000125   7    
     3   1   3.64     1   1   1   1   H32   bmse000125   7    
     3   1   3.64     1   1   1   1   H30   bmse000125   7    
     3   1   3.64     1   1   1   1   H28   bmse000125   7    
     3   1   3.64     1   1   1   1   H35   bmse000125   7    
     3   1   3.64     1   1   1   1   H33   bmse000125   7    
     3   1   3.64     1   1   1   1   H31   bmse000125   7    
     3   1   3.64     1   1   1   1   H29   bmse000125   7    
     3   2   73.797   1   1   1   1   C10   bmse000125   7    
     3   2   73.797   1   1   1   1   C8    bmse000125   7    
     3   2   73.797   1   1   1   1   C6    bmse000125   7    
     3   2   73.797   1   1   1   1   C4    bmse000125   7    
     3   2   73.797   1   1   1   1   C9    bmse000125   7    
     3   2   73.797   1   1   1   1   C7    bmse000125   7    
     3   2   73.797   1   1   1   1   C5    bmse000125   7    
     3   2   73.797   1   1   1   1   C3    bmse000125   7    
     4   1   3.444    1   1   1   1   H34   bmse000125   7    
     4   1   3.444    1   1   1   1   H32   bmse000125   7    
     4   1   3.444    1   1   1   1   H30   bmse000125   7    
     4   1   3.444    1   1   1   1   H28   bmse000125   7    
     4   1   3.444    1   1   1   1   H35   bmse000125   7    
     4   1   3.444    1   1   1   1   H33   bmse000125   7    
     4   1   3.444    1   1   1   1   H31   bmse000125   7    
     4   1   3.444    1   1   1   1   H29   bmse000125   7    
     4   2   72.453   1   1   1   1   C10   bmse000125   7    
     4   2   72.453   1   1   1   1   C8    bmse000125   7    
     4   2   72.453   1   1   1   1   C6    bmse000125   7    
     4   2   72.453   1   1   1   1   C4    bmse000125   7    
     4   2   72.453   1   1   1   1   C9    bmse000125   7    
     4   2   72.453   1   1   1   1   C7    bmse000125   7    
     4   2   72.453   1   1   1   1   C5    bmse000125   7    
     4   2   72.453   1   1   1   1   C3    bmse000125   7    
     5   1   3.832    1   1   1   1   H34   bmse000125   7    
     5   1   3.832    1   1   1   1   H32   bmse000125   7    
     5   1   3.832    1   1   1   1   H30   bmse000125   7    
     5   1   3.832    1   1   1   1   H28   bmse000125   7    
     5   1   3.832    1   1   1   1   H35   bmse000125   7    
     5   1   3.832    1   1   1   1   H33   bmse000125   7    
     5   1   3.832    1   1   1   1   H31   bmse000125   7    
     5   1   3.832    1   1   1   1   H29   bmse000125   7    
     5   2   63.24    1   1   1   1   C10   bmse000125   7    
     5   2   63.24    1   1   1   1   C8    bmse000125   7    
     5   2   63.24    1   1   1   1   C6    bmse000125   7    
     5   2   63.24    1   1   1   1   C4    bmse000125   7    
     5   2   63.24    1   1   1   1   C9    bmse000125   7    
     5   2   63.24    1   1   1   1   C7    bmse000125   7    
     5   2   63.24    1   1   1   1   C5    bmse000125   7    
     5   2   63.24    1   1   1   1   C3    bmse000125   7    
     6   1   3.75     1   1   1   1   H24   bmse000125   7    
     6   1   3.75     1   1   1   1   H25   bmse000125   7    
     6   1   3.75     1   1   1   1   H26   bmse000125   7    
     6   1   3.75     1   1   1   1   H27   bmse000125   7    
     6   2   63.228   1   1   1   1   C2    bmse000125   7    
     6   2   63.228   1   1   1   1   C1    bmse000125   7    

   stop_

save_