data_bmse000484

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000484
   _Entry.Title                         squalene
   _Entry.Version_type                  update
   _Entry.Submission_date               2008-04-18
   _Entry.Accession_date                2008-04-18
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2008-04-18
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.31
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000484
   _Entry.BMRB_internal_directory_name  squalene

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

     1   Francisca   Jofre      ?    bmse000484    
     2   Mark        Anderson   E.   bmse000484    
     3   John        Markley    L.   bmse000484    

   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   bmse000484    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000484    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   30   bmse000484    
     '1H chemical shifts'    50   bmse000484    
     '1H chemical shifts'    50   bmse000484    

   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    .   .   2008-04-18   2008-04-18   original   BMRB     'Original spectra from MMC'                                                            bmse000484    
     2    .   .   2008-06-17   2008-04-18   update     Author   'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre'            bmse000484    
     3    .   .   2008-07-09   2008-04-18   update     BMRB     'fixed misplaced 2D coordinates'                                                       bmse000484    
     4    .   .   2008-10-21   2008-04-18   update     BMRB     'Fixed IUPAC erroneous IUPAC names'                                                    bmse000484    
     5    .   .   2008-10-21   2008-04-18   update     BMRB     'Added assembly and entity information'                                                bmse000484    
     6    .   .   2008-10-28   2008-04-18   update     BMRB     'added image and structure file paths'                                                 bmse000484    
     7    .   .   2008-11-03   2008-04-18   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000484    
     8    .   .   2009-06-03   2008-04-18   update     Author   'Updated data with new 13C reference'                                                  bmse000484    
     9    .   .   2009-06-04   2008-04-18   update     Author   'Updated data with new 13C reference'                                                  bmse000484    
     10   .   .   2009-06-18   2008-04-18   update     Author   'removed previous assignments,'                                                        bmse000484    
     11   .   .   2009-06-18   2008-04-18   update     Author   'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre'            bmse000484    
     12   .   .   2009-07-20   2008-04-18   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000484    
     13   .   .   2010-03-08   2008-04-18   update     Author   'updated peak lists and data because of new referencing'                               bmse000484    
     14   .   .   2010-11-11   2008-04-18   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000484    
     15   .   .   2011-03-04   2008-04-18   update     BMRB     'Fixed peak list ID issue'                                                             bmse000484    
     16   .   .   2011-04-04   2008-04-18   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000484    
     17   .   .   2011-04-11   2008-04-18   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000484    
     18   .   .   2011-09-09   2008-04-18   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000484    
     19   .   .   2011-09-21   2008-04-18   update     BMRB     'Standardized Experiment_file data paths'                                              bmse000484    
     20   .   .   2011-09-21   2008-04-18   update     BMRB     'Added base dir to data file path'                                                     bmse000484    
     21   .   .   2011-12-14   2008-04-18   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000484    
     22   .   .   2012-09-13   2008-04-18   update     BMRB     'Added PubChem SID 85165269 to database loop'                                          bmse000484    
     23   .   .   2012-10-17   2008-04-18   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000484    
     24   .   .   2013-03-25   2008-04-18   update     BMRB     'Removing reference to missing HH_COSY'                                                bmse000484    
     25   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000484    
     26   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000484    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000484
   _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.   bmse000484   1    
     2    T.   Barrett      T.   ?    bmse000484   1    
     3    D.   Benson       D.   A.   bmse000484   1    
     4    S.   Bryant       S.   H.   bmse000484   1    
     5    K.   Canese       K.   ?    bmse000484   1    
     6    V.   Chetvenin    V.   ?    bmse000484   1    
     7    D.   Church       D.   M.   bmse000484   1    
     8    M.   DiCuccio     M.   ?    bmse000484   1    
     9    R.   Edgar        R.   ?    bmse000484   1    
     10   S.   Federhen     S.   ?    bmse000484   1    
     11   L.   Geer         L.   Y.   bmse000484   1    
     12   W.   Helmberg     W.   ?    bmse000484   1    
     13   Y.   Kapustin     Y.   ?    bmse000484   1    
     14   D.   Kenton       D.   L.   bmse000484   1    
     15   O.   Khovayko     O.   ?    bmse000484   1    
     16   D.   Lipman       D.   J.   bmse000484   1    
     17   T.   Madden       T.   L.   bmse000484   1    
     18   D.   Maglott      D.   R.   bmse000484   1    
     19   J.   Ostell       J.   ?    bmse000484   1    
     20   K.   Pruitt       K.   D.   bmse000484   1    
     21   G.   Schuler      G.   D.   bmse000484   1    
     22   L.   Schriml      L.   M.   bmse000484   1    
     23   E.   Sequeira     E.   ?    bmse000484   1    
     24   S.   Sherry       S.   T.   bmse000484   1    
     25   K.   Sirotkin     K.   ?    bmse000484   1    
     26   A.   Souvorov     A.   ?    bmse000484   1    
     27   G.   Starchenko   G.   ?    bmse000484   1    
     28   T.   Suzek        T.   O.   bmse000484   1    
     29   R.   Tatusov      R.   ?    bmse000484   1    
     30   T.   Tatusova     T.   A.   bmse000484   1    
     31   L.   Bagner       L.   ?    bmse000484   1    
     32   E.   Yaschenko    E.   ?    bmse000484   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000484
   _Assembly.ID                    1
   _Assembly.Name                  squalene
   _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   squalene   1   $squalene   yes   native   no   no   bmse000484   1    

   stop_

save_

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

save_squalene
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     squalene
   _Entity.Entry_ID                         bmse000484
   _Entity.ID                               1
   _Entity.Name                             squalene
   _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   bmse000484   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      bmse000484
   _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   $squalene   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000484   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      bmse000484
   _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   $squalene   'chemical synthesis'   bmse000484   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                     bmse000484
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         squalene
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000484
   _Chem_comp.InChI_code                   InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     no
   _Chem_comp.Formula                      'C30 H50'
   _Chem_comp.Formula_weight               410.718
   _Chem_comp.Formula_mono_iso_wt_nat      410.391251605
   _Chem_comp.Formula_mono_iso_wt_13C      440.491896739
   _Chem_comp.Formula_mono_iso_wt_15N      410.391251605
   _Chem_comp.Formula_mono_iso_wt_13C_15N  440.491896739
   _Chem_comp.Image_file_name              bmse000484.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000484.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

     Supraene                                                      synonym   bmse000484   1    
     Squalene                                                      synonym   bmse000484   1    
     Spinacene                                                     synonym   bmse000484   1    
     2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene   synonym   bmse000484   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/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18?,29-23?,30-24?
;
INCHI   na       na      bmse000484   1    
     InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+    INCHI   ALATIS   3.003   bmse000484   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

     (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene   PUBCHEM_IUPAC_NAME               bmse000484   1    
     (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene   PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000484   1    
     (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene   PUBCHEM_IUPAC_OPENEYE_NAME       bmse000484   1    
     (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene   PUBCHEM_IUPAC_CAS_NAME           bmse000484   1    
     (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene   PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000484   1    

   stop_

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

     canonical   CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C      bmse000484   1    
     isomeric    CC(=CCCC(=CCCC(=CCC\C=C(/C)\CCC=C(C)CCC=C(C)C)C)C)C   bmse000484   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

     C21   C   14.9904   -0.2500   1    bmse000484   1    
     C22   C   8.9282    0.2500    2    bmse000484   1    
     C9    C   12.3923   0.2500    3    bmse000484   1    
     C10   C   11.5263   -0.2500   4    bmse000484   1    
     C13   C   15.8564   0.2500    5    bmse000484   1    
     C14   C   8.0622    -0.2500   6    bmse000484   1    
     C27   C   14.1244   0.2500    7    bmse000484   1    
     C28   C   9.7942    -0.2500   8    bmse000484   1    
     C17   C   13.2583   -0.2500   9    bmse000484   1    
     C18   C   10.6603   0.2500    10   bmse000484   1    
     C29   C   17.5885   0.2500    11   bmse000484   1    
     C30   C   6.3301    -0.2500   12   bmse000484   1    
     C19   C   18.4545   -0.2500   13   bmse000484   1    
     C20   C   5.4641    0.2500    14   bmse000484   1    
     C23   C   16.7224   -0.2500   15   bmse000484   1    
     C24   C   7.1962    0.2500    16   bmse000484   1    
     C11   C   19.3205   0.2500    17   bmse000484   1    
     C12   C   4.5981    -0.2500   18   bmse000484   1    
     C5    C   14.1244   1.2500    19   bmse000484   1    
     C6    C   9.7942    -1.2500   20   bmse000484   1    
     C7    C   17.5885   1.2500    21   bmse000484   1    
     C8    C   6.3301    -1.2500   22   bmse000484   1    
     C15   C   20.1865   -0.2500   23   bmse000484   1    
     C16   C   3.7321    0.2500    24   bmse000484   1    
     C25   C   21.0526   0.2500    25   bmse000484   1    
     C26   C   2.8660    -0.2500   26   bmse000484   1    
     C1    C   21.0526   1.2500    27   bmse000484   1    
     C2    C   21.9186   -0.2500   28   bmse000484   1    
     C3    C   2.0000    0.2500    29   bmse000484   1    
     C4    C   2.8660    -1.2500   30   bmse000484   1    
     H75   H   14.5919   -0.7249   31   bmse000484   1    
     H76   H   15.3889   -0.7249   32   bmse000484   1    
     H77   H   9.3267    0.7249    33   bmse000484   1    
     H78   H   8.5297    0.7249    34   bmse000484   1    
     H55   H   12.7908   0.7249    35   bmse000484   1    
     H56   H   11.9938   0.7249    36   bmse000484   1    
     H57   H   11.1278   -0.7249   37   bmse000484   1    
     H58   H   11.9248   -0.7249   38   bmse000484   1    
     H63   H   15.4579   0.7249    39   bmse000484   1    
     H64   H   16.2549   0.7249    40   bmse000484   1    
     H65   H   8.4607    -0.7249   41   bmse000484   1    
     H66   H   7.6636    -0.7249   42   bmse000484   1    
     H69   H   13.2583   -0.8700   43   bmse000484   1    
     H70   H   10.6603   0.8700    44   bmse000484   1    
     H71   H   18.8530   -0.7249   45   bmse000484   1    
     H72   H   18.0560   -0.7249   46   bmse000484   1    
     H73   H   5.0656    0.7249    47   bmse000484   1    
     H74   H   5.8626    0.7249    48   bmse000484   1    
     H79   H   16.7224   -0.8700   49   bmse000484   1    
     H80   H   7.1962    0.8700    50   bmse000484   1    
     H59   H   18.9220   0.7249    51   bmse000484   1    
     H60   H   19.7190   0.7249    52   bmse000484   1    
     H61   H   4.1995    -0.7249   53   bmse000484   1    
     H62   H   4.9966    -0.7249   54   bmse000484   1    
     H44   H   13.5044   1.2500    55   bmse000484   1    
     H43   H   14.1244   1.8700    56   bmse000484   1    
     H45   H   14.7444   1.2500    57   bmse000484   1    
     H47   H   10.4142   -1.2500   58   bmse000484   1    
     H48   H   9.7942    -1.8700   59   bmse000484   1    
     H46   H   9.1742    -1.2500   60   bmse000484   1    
     H49   H   18.2085   1.2500    61   bmse000484   1    
     H51   H   17.5885   1.8700    62   bmse000484   1    
     H50   H   16.9685   1.2500    63   bmse000484   1    
     H54   H   5.7101    -1.2500   64   bmse000484   1    
     H52   H   6.3301    -1.8700   65   bmse000484   1    
     H53   H   6.9501    -1.2500   66   bmse000484   1    
     H67   H   20.1865   -0.8700   67   bmse000484   1    
     H68   H   3.7321    0.8700    68   bmse000484   1    
     H33   H   21.6726   1.2500    69   bmse000484   1    
     H32   H   21.0526   1.8700    70   bmse000484   1    
     H31   H   20.4326   1.2500    71   bmse000484   1    
     H34   H   22.4555   -0.5600   72   bmse000484   1    
     H35   H   21.6086   -0.7869   73   bmse000484   1    
     H36   H   22.2286   0.2869    74   bmse000484   1    
     H38   H   1.6900    -0.2869   75   bmse000484   1    
     H37   H   1.4631    0.5600    76   bmse000484   1    
     H39   H   2.3100    0.7869    77   bmse000484   1    
     H40   H   3.4860    -1.2500   78   bmse000484   1    
     H41   H   2.8660    -1.8700   79   bmse000484   1    
     H42   H   2.2460    -1.2500   80   bmse000484   1    

   stop_

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

     C21   C1    BMRB     bmse000484   1    
     C22   C2    BMRB     bmse000484   1    
     C9    C3    BMRB     bmse000484   1    
     C10   C4    BMRB     bmse000484   1    
     C13   C5    BMRB     bmse000484   1    
     C14   C6    BMRB     bmse000484   1    
     C27   C7    BMRB     bmse000484   1    
     C28   C8    BMRB     bmse000484   1    
     C17   C9    BMRB     bmse000484   1    
     C18   C10   BMRB     bmse000484   1    
     C29   C11   BMRB     bmse000484   1    
     C30   C12   BMRB     bmse000484   1    
     C19   C13   BMRB     bmse000484   1    
     C20   C14   BMRB     bmse000484   1    
     C23   C15   BMRB     bmse000484   1    
     C24   C16   BMRB     bmse000484   1    
     C11   C17   BMRB     bmse000484   1    
     C12   C18   BMRB     bmse000484   1    
     C5    C19   BMRB     bmse000484   1    
     C6    C20   BMRB     bmse000484   1    
     C7    C21   BMRB     bmse000484   1    
     C8    C22   BMRB     bmse000484   1    
     C15   C23   BMRB     bmse000484   1    
     C16   C24   BMRB     bmse000484   1    
     C25   C25   BMRB     bmse000484   1    
     C26   C26   BMRB     bmse000484   1    
     C1    C27   BMRB     bmse000484   1    
     C2    C28   BMRB     bmse000484   1    
     C3    C29   BMRB     bmse000484   1    
     C4    C30   BMRB     bmse000484   1    
     H75   H31   BMRB     bmse000484   1    
     H76   H32   BMRB     bmse000484   1    
     H77   H33   BMRB     bmse000484   1    
     H78   H34   BMRB     bmse000484   1    
     H55   H35   BMRB     bmse000484   1    
     H56   H36   BMRB     bmse000484   1    
     H57   H37   BMRB     bmse000484   1    
     H58   H38   BMRB     bmse000484   1    
     H63   H39   BMRB     bmse000484   1    
     H64   H40   BMRB     bmse000484   1    
     H65   H41   BMRB     bmse000484   1    
     H66   H42   BMRB     bmse000484   1    
     H69   H43   BMRB     bmse000484   1    
     H70   H44   BMRB     bmse000484   1    
     H71   H45   BMRB     bmse000484   1    
     H72   H46   BMRB     bmse000484   1    
     H73   H47   BMRB     bmse000484   1    
     H74   H48   BMRB     bmse000484   1    
     H79   H49   BMRB     bmse000484   1    
     H80   H50   BMRB     bmse000484   1    
     H59   H51   BMRB     bmse000484   1    
     H60   H52   BMRB     bmse000484   1    
     H61   H53   BMRB     bmse000484   1    
     H62   H54   BMRB     bmse000484   1    
     H44   H55   BMRB     bmse000484   1    
     H43   H56   BMRB     bmse000484   1    
     H45   H57   BMRB     bmse000484   1    
     H47   H58   BMRB     bmse000484   1    
     H48   H59   BMRB     bmse000484   1    
     H46   H60   BMRB     bmse000484   1    
     H49   H61   BMRB     bmse000484   1    
     H51   H62   BMRB     bmse000484   1    
     H50   H63   BMRB     bmse000484   1    
     H54   H64   BMRB     bmse000484   1    
     H52   H65   BMRB     bmse000484   1    
     H53   H66   BMRB     bmse000484   1    
     H67   H67   BMRB     bmse000484   1    
     H68   H68   BMRB     bmse000484   1    
     H33   H69   BMRB     bmse000484   1    
     H32   H70   BMRB     bmse000484   1    
     H31   H71   BMRB     bmse000484   1    
     H34   H72   BMRB     bmse000484   1    
     H35   H73   BMRB     bmse000484   1    
     H36   H74   BMRB     bmse000484   1    
     H38   H75   BMRB     bmse000484   1    
     H37   H76   BMRB     bmse000484   1    
     H39   H77   BMRB     bmse000484   1    
     H40   H78   BMRB     bmse000484   1    
     H41   H79   BMRB     bmse000484   1    
     H42   H80   BMRB     bmse000484   1    
     C21   C21   ALATIS   bmse000484   1    
     C22   C22   ALATIS   bmse000484   1    
     C9    C9    ALATIS   bmse000484   1    
     C10   C10   ALATIS   bmse000484   1    
     C13   C13   ALATIS   bmse000484   1    
     C14   C14   ALATIS   bmse000484   1    
     C27   C27   ALATIS   bmse000484   1    
     C28   C28   ALATIS   bmse000484   1    
     C17   C17   ALATIS   bmse000484   1    
     C18   C18   ALATIS   bmse000484   1    
     C29   C29   ALATIS   bmse000484   1    
     C30   C30   ALATIS   bmse000484   1    
     C19   C19   ALATIS   bmse000484   1    
     C20   C20   ALATIS   bmse000484   1    
     C23   C23   ALATIS   bmse000484   1    
     C24   C24   ALATIS   bmse000484   1    
     C11   C11   ALATIS   bmse000484   1    
     C12   C12   ALATIS   bmse000484   1    
     C5    C5    ALATIS   bmse000484   1    
     C6    C6    ALATIS   bmse000484   1    
     C7    C7    ALATIS   bmse000484   1    
     C8    C8    ALATIS   bmse000484   1    
     C15   C15   ALATIS   bmse000484   1    
     C16   C16   ALATIS   bmse000484   1    
     C25   C25   ALATIS   bmse000484   1    
     C26   C26   ALATIS   bmse000484   1    
     C1    C1    ALATIS   bmse000484   1    
     C2    C2    ALATIS   bmse000484   1    
     C3    C3    ALATIS   bmse000484   1    
     C4    C4    ALATIS   bmse000484   1    
     H75   H75   ALATIS   bmse000484   1    
     H76   H76   ALATIS   bmse000484   1    
     H77   H77   ALATIS   bmse000484   1    
     H78   H78   ALATIS   bmse000484   1    
     H55   H55   ALATIS   bmse000484   1    
     H56   H56   ALATIS   bmse000484   1    
     H57   H57   ALATIS   bmse000484   1    
     H58   H58   ALATIS   bmse000484   1    
     H63   H63   ALATIS   bmse000484   1    
     H64   H64   ALATIS   bmse000484   1    
     H65   H65   ALATIS   bmse000484   1    
     H66   H66   ALATIS   bmse000484   1    
     H69   H69   ALATIS   bmse000484   1    
     H70   H70   ALATIS   bmse000484   1    
     H71   H71   ALATIS   bmse000484   1    
     H72   H72   ALATIS   bmse000484   1    
     H73   H73   ALATIS   bmse000484   1    
     H74   H74   ALATIS   bmse000484   1    
     H79   H79   ALATIS   bmse000484   1    
     H80   H80   ALATIS   bmse000484   1    
     H59   H59   ALATIS   bmse000484   1    
     H60   H60   ALATIS   bmse000484   1    
     H61   H61   ALATIS   bmse000484   1    
     H62   H62   ALATIS   bmse000484   1    
     H44   H44   ALATIS   bmse000484   1    
     H43   H43   ALATIS   bmse000484   1    
     H45   H45   ALATIS   bmse000484   1    
     H47   H47   ALATIS   bmse000484   1    
     H48   H48   ALATIS   bmse000484   1    
     H46   H46   ALATIS   bmse000484   1    
     H49   H49   ALATIS   bmse000484   1    
     H51   H51   ALATIS   bmse000484   1    
     H50   H50   ALATIS   bmse000484   1    
     H54   H54   ALATIS   bmse000484   1    
     H52   H52   ALATIS   bmse000484   1    
     H53   H53   ALATIS   bmse000484   1    
     H67   H67   ALATIS   bmse000484   1    
     H68   H68   ALATIS   bmse000484   1    
     H33   H33   ALATIS   bmse000484   1    
     H32   H32   ALATIS   bmse000484   1    
     H31   H31   ALATIS   bmse000484   1    
     H34   H34   ALATIS   bmse000484   1    
     H35   H35   ALATIS   bmse000484   1    
     H36   H36   ALATIS   bmse000484   1    
     H38   H38   ALATIS   bmse000484   1    
     H37   H37   ALATIS   bmse000484   1    
     H39   H39   ALATIS   bmse000484   1    
     H40   H40   ALATIS   bmse000484   1    
     H41   H41   ALATIS   bmse000484   1    
     H42   H42   ALATIS   bmse000484   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   C21   C13   bmse000484   1    
     2    covalent   SING   C21   C27   bmse000484   1    
     3    covalent   SING   C21   H75   bmse000484   1    
     4    covalent   SING   C21   H76   bmse000484   1    
     5    covalent   SING   C22   C14   bmse000484   1    
     6    covalent   SING   C22   C28   bmse000484   1    
     7    covalent   SING   C22   H77   bmse000484   1    
     8    covalent   SING   C22   H78   bmse000484   1    
     9    covalent   SING   C9    C10   bmse000484   1    
     10   covalent   SING   C9    C17   bmse000484   1    
     11   covalent   SING   C9    H55   bmse000484   1    
     12   covalent   SING   C9    H56   bmse000484   1    
     13   covalent   SING   C10   C18   bmse000484   1    
     14   covalent   SING   C10   H57   bmse000484   1    
     15   covalent   SING   C10   H58   bmse000484   1    
     16   covalent   SING   C13   C23   bmse000484   1    
     17   covalent   SING   C13   H63   bmse000484   1    
     18   covalent   SING   C13   H64   bmse000484   1    
     19   covalent   SING   C14   C24   bmse000484   1    
     20   covalent   SING   C14   H65   bmse000484   1    
     21   covalent   SING   C14   H66   bmse000484   1    
     22   covalent   DOUB   C27   C17   bmse000484   1    
     23   covalent   SING   C27   C5    bmse000484   1    
     24   covalent   DOUB   C28   C18   bmse000484   1    
     25   covalent   SING   C28   C6    bmse000484   1    
     26   covalent   SING   C17   H69   bmse000484   1    
     27   covalent   SING   C18   H70   bmse000484   1    
     28   covalent   SING   C29   C19   bmse000484   1    
     29   covalent   DOUB   C29   C23   bmse000484   1    
     30   covalent   SING   C29   C7    bmse000484   1    
     31   covalent   SING   C30   C20   bmse000484   1    
     32   covalent   DOUB   C30   C24   bmse000484   1    
     33   covalent   SING   C30   C8    bmse000484   1    
     34   covalent   SING   C19   C11   bmse000484   1    
     35   covalent   SING   C19   H71   bmse000484   1    
     36   covalent   SING   C19   H72   bmse000484   1    
     37   covalent   SING   C20   C12   bmse000484   1    
     38   covalent   SING   C20   H73   bmse000484   1    
     39   covalent   SING   C20   H74   bmse000484   1    
     40   covalent   SING   C23   H79   bmse000484   1    
     41   covalent   SING   C24   H80   bmse000484   1    
     42   covalent   SING   C11   C15   bmse000484   1    
     43   covalent   SING   C11   H59   bmse000484   1    
     44   covalent   SING   C11   H60   bmse000484   1    
     45   covalent   SING   C12   C16   bmse000484   1    
     46   covalent   SING   C12   H61   bmse000484   1    
     47   covalent   SING   C12   H62   bmse000484   1    
     48   covalent   SING   C5    H44   bmse000484   1    
     49   covalent   SING   C5    H43   bmse000484   1    
     50   covalent   SING   C5    H45   bmse000484   1    
     51   covalent   SING   C6    H47   bmse000484   1    
     52   covalent   SING   C6    H48   bmse000484   1    
     53   covalent   SING   C6    H46   bmse000484   1    
     54   covalent   SING   C7    H49   bmse000484   1    
     55   covalent   SING   C7    H51   bmse000484   1    
     56   covalent   SING   C7    H50   bmse000484   1    
     57   covalent   SING   C8    H54   bmse000484   1    
     58   covalent   SING   C8    H52   bmse000484   1    
     59   covalent   SING   C8    H53   bmse000484   1    
     60   covalent   DOUB   C15   C25   bmse000484   1    
     61   covalent   SING   C15   H67   bmse000484   1    
     62   covalent   DOUB   C16   C26   bmse000484   1    
     63   covalent   SING   C16   H68   bmse000484   1    
     64   covalent   SING   C25   C1    bmse000484   1    
     65   covalent   SING   C25   C2    bmse000484   1    
     66   covalent   SING   C26   C3    bmse000484   1    
     67   covalent   SING   C26   C4    bmse000484   1    
     68   covalent   SING   C1    H33   bmse000484   1    
     69   covalent   SING   C1    H32   bmse000484   1    
     70   covalent   SING   C1    H31   bmse000484   1    
     71   covalent   SING   C2    H34   bmse000484   1    
     72   covalent   SING   C2    H35   bmse000484   1    
     73   covalent   SING   C2    H36   bmse000484   1    
     74   covalent   SING   C3    H38   bmse000484   1    
     75   covalent   SING   C3    H37   bmse000484   1    
     76   covalent   SING   C3    H39   bmse000484   1    
     77   covalent   SING   C4    H40   bmse000484   1    
     78   covalent   SING   C4    H41   bmse000484   1    
     79   covalent   SING   C4    H42   bmse000484   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          85165269       sid                 squalene   'matching entry'   bmse000484   1    
     no    PubChem          5280370        cid                 squalene   'matching entry'   bmse000484   1    
     no    PubChem          24899564       sid                 squalene   'matching entry'   bmse000484   1    
     no    PubChem          39289532       sid                 squalene   'matching entry'   bmse000484   1    
     no    PubChem          4013           sid                 squalene   'matching entry'   bmse000484   1    
     no    PubChem          24867671       sid                 squalene   'matching entry'   bmse000484   1    
     no    PubChem          24701822       sid                 squalene   'matching entry'   bmse000484   1    
     no    'CAS Registry'   111-02-4       'registry number'   squalene   'matching entry'   bmse000484   1    
     no    Sigma-Aldrich    S3626_SIGMA    ?                   squalene   'matching entry'   bmse000484   1    
     no    LipidMAPS        LMPR01060008   ?                   squalene   'matching entry'   bmse000484   1    
     no    ChemSpider       4444065        ?                   squalene   'matching entry'   bmse000484   1    
     no    KEGG             C00751         'compound ID'       squalene   'matching entry'   bmse000484   1    
     yes   MMCD             cq_00507       ?                   squalene   'matching entry'   bmse000484   1    
     yes   MDL              MFCD00008912   ?                   squalene   'matching entry'   bmse000484   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   bmse000484   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000484
   _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.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   squalene   'natural abundance'   1   $squalene   Solute      Saturated   1   Sigma   squalene   n/a   bmse000484   1    
     2   CDCl3      ?                     1   ?           Solvent     100         %   ?       ?          ?     bmse000484   1    
     3   TMS        ?                     1   ?           Reference   0.5         %   ?       ?          ?     bmse000484   1    

   stop_

save_

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

save_sample_conditions_1
   _Sample_condition_list.Sf_category   sample_conditions
   _Sample_condition_list.Sf_framecode  sample_conditions_1
   _Sample_condition_list.Entry_ID      bmse000484
   _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            n/a   pH   bmse000484   1    
     temperature   298   K    bmse000484   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000484
   _Software.ID            1
   _Software.Name          NMRPipe

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000484   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000484   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000484
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000484   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000484   2    
     Processing        bmse000484   2    
     'Data analysis'   bmse000484   2    
     'Peak picking'    bmse000484   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000484
   _Software.ID            3
   _Software.Name          NMRDraw
   _Software.Version       2.3

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000484   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000484   3    
     'Peak picking'    bmse000484   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000484
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000484   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000484   4    
     'Peak picking'    bmse000484   4    

   stop_

save_

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

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

save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_500
   _NMR_spectrometer.Entry_ID        bmse000484
   _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      bmse000484
   _Experiment_list.ID            1

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

     1   '1D 1H'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000484   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000484   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000484   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000484   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000484   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000484   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000484   1    

   stop_

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

     1   1H                text/directory   nmr/set01/          'NMR experiment directory'   bmse000484   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000484   1    
     2   HH_TOCSY          text/directory   nmr/set01/          'NMR experiment directory'   bmse000484   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000484   1    
     3   13C               text/directory   nmr/set01/          'NMR experiment directory'   bmse000484   1    
     3   13C.png           image/png        nmr/set01/spectra   'Spectral image'             bmse000484   1    
     4   DEPT_90           text/directory   nmr/set01/          'NMR experiment directory'   bmse000484   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000484   1    
     5   DEPT_135          text/directory   nmr/set01/          'NMR experiment directory'   bmse000484   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000484   1    
     6   1H_13C_HSQC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000484   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000484   1    
     7   1H_13C_HMBC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000484   1    
     7   1H_13C_HMBC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000484   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      bmse000484
   _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    TMS   'methyl protons'   ppm   0.00   internal   direct     1.000000000   bmse000484   1    
     C   13   TMS   'methyl protons'   ppm   0.00   ?          indirect   1.000000000   bmse000484   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                     bmse000484
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference

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

     1   '1D 1H'              1   $sample_1   bmse000484   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000484   1    
     3   '1D 13C'             1   $sample_1   bmse000484   1    
     4   '1D DEPT90'          1   $sample_1   bmse000484   1    
     5   '1D DEPT135'         1   $sample_1   bmse000484   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000484   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000484   1    

   stop_

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

     1   $software_2   bmse000484   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   C21   C   13   39.801    4   C1    bmse000484   1    
     2    1   1   1   C22   C   13   39.801    4   C2    bmse000484   1    
     3    1   1   1   C9    C   13   28.272    4   C3    bmse000484   1    
     4    1   1   1   C10   C   13   26.763    4   C4    bmse000484   1    
     5    1   1   1   C13   C   13   26.657    4   C5    bmse000484   1    
     6    1   1   1   C14   C   13   28.272    4   C6    bmse000484   1    
     7    1   1   1   C27   C   13   135.085   4   C7    bmse000484   1    
     8    1   1   1   C28   C   13   134.880   4   C8    bmse000484   1    
     9    1   1   1   C17   C   13   124.404   4   C9    bmse000484   1    
     10   1   1   1   C18   C   13   124.285   4   C10   bmse000484   1    
     11   1   1   1   C29   C   13   131.227   4   C11   bmse000484   1    
     12   1   1   1   C30   C   13   135.085   4   C12   bmse000484   1    
     13   1   1   1   C19   C   13   39.801    4   C13   bmse000484   1    
     14   1   1   1   C20   C   13   39.801    4   C14   bmse000484   1    
     15   1   1   1   C23   C   13   124.404   4   C15   bmse000484   1    
     16   1   1   1   C24   C   13   124.285   4   C16   bmse000484   1    
     17   1   1   1   C11   C   13   26.763    4   C17   bmse000484   1    
     18   1   1   1   C12   C   13   26.657    4   C18   bmse000484   1    
     19   1   1   1   C5    C   13   17.672    4   C19   bmse000484   1    
     20   1   1   1   C6    C   13   16.028    4   C20   bmse000484   1    
     21   1   1   1   C7    C   13   15.986    4   C21   bmse000484   1    
     22   1   1   1   C8    C   13   17.672    4   C22   bmse000484   1    
     23   1   1   1   C15   C   13   124.404   4   C23   bmse000484   1    
     24   1   1   1   C16   C   13   124.285   4   C24   bmse000484   1    
     25   1   1   1   C25   C   13   134.880   4   C25   bmse000484   1    
     26   1   1   1   C26   C   13   131.227   4   C26   bmse000484   1    
     27   1   1   1   C1    C   13   16.028    4   C27   bmse000484   1    
     28   1   1   1   C2    C   13   15.986    4   C28   bmse000484   1    
     29   1   1   1   C3    C   13   17.672    4   C29   bmse000484   1    
     30   1   1   1   C4    C   13   16.028    4   C30   bmse000484   1    
     31   1   1   1   H75   H   1    2.023     4   H31   bmse000484   1    
     32   1   1   1   H76   H   1    2.023     4   H32   bmse000484   1    
     33   1   1   1   H77   H   1    2.023     4   H33   bmse000484   1    
     34   1   1   1   H78   H   1    2.023     4   H34   bmse000484   1    
     35   1   1   1   H55   H   1    2.023     4   H35   bmse000484   1    
     36   1   1   1   H56   H   1    2.023     4   H36   bmse000484   1    
     37   1   1   1   H57   H   1    2.023     4   H37   bmse000484   1    
     38   1   1   1   H58   H   1    2.023     4   H38   bmse000484   1    
     39   1   1   1   H63   H   1    2.023     4   H39   bmse000484   1    
     40   1   1   1   H64   H   1    2.023     4   H40   bmse000484   1    
     41   1   1   1   H65   H   1    2.023     4   H41   bmse000484   1    
     42   1   1   1   H66   H   1    2.023     4   H42   bmse000484   1    
     43   1   1   1   H69   H   1    5.119     4   H43   bmse000484   1    
     44   1   1   1   H70   H   1    5.119     4   H44   bmse000484   1    
     45   1   1   1   H71   H   1    2.023     4   H45   bmse000484   1    
     46   1   1   1   H72   H   1    2.023     4   H46   bmse000484   1    
     47   1   1   1   H73   H   1    2.023     4   H47   bmse000484   1    
     48   1   1   1   H74   H   1    2.023     4   H48   bmse000484   1    
     49   1   1   1   H79   H   1    5.119     4   H49   bmse000484   1    
     50   1   1   1   H80   H   1    5.119     4   H50   bmse000484   1    
     51   1   1   1   H59   H   1    2.023     4   H51   bmse000484   1    
     52   1   1   1   H60   H   1    2.023     4   H52   bmse000484   1    
     53   1   1   1   H61   H   1    2.023     4   H53   bmse000484   1    
     54   1   1   1   H62   H   1    2.023     4   H54   bmse000484   1    
     55   1   1   1   H44   H   1    1.680     4   H55   bmse000484   1    
     56   1   1   1   H43   H   1    1.601     4   H56   bmse000484   1    
     57   1   1   1   H45   H   1    1.680     4   H57   bmse000484   1    
     58   1   1   1   H47   H   1    1.601     4   H58   bmse000484   1    
     59   1   1   1   H48   H   1    1.680     4   H59   bmse000484   1    
     60   1   1   1   H46   H   1    1.601     4   H60   bmse000484   1    
     61   1   1   1   H49   H   1    1.680     4   H61   bmse000484   1    
     62   1   1   1   H51   H   1    1.601     4   H62   bmse000484   1    
     63   1   1   1   H50   H   1    1.680     4   H63   bmse000484   1    
     64   1   1   1   H54   H   1    1.601     4   H64   bmse000484   1    
     65   1   1   1   H52   H   1    1.680     4   H65   bmse000484   1    
     66   1   1   1   H53   H   1    1.601     4   H66   bmse000484   1    
     67   1   1   1   H67   H   1    5.119     4   H67   bmse000484   1    
     68   1   1   1   H68   H   1    5.119     4   H68   bmse000484   1    
     69   1   1   1   H33   H   1    1.680     4   H69   bmse000484   1    
     70   1   1   1   H32   H   1    1.601     4   H70   bmse000484   1    
     71   1   1   1   H31   H   1    1.680     4   H71   bmse000484   1    
     72   1   1   1   H34   H   1    1.601     4   H72   bmse000484   1    
     73   1   1   1   H35   H   1    1.680     4   H73   bmse000484   1    
     74   1   1   1   H36   H   1    1.601     4   H74   bmse000484   1    
     75   1   1   1   H38   H   1    1.680     4   H75   bmse000484   1    
     76   1   1   1   H37   H   1    1.601     4   H76   bmse000484   1    
     77   1   1   1   H39   H   1    1.680     4   H77   bmse000484   1    
     78   1   1   1   H40   H   1    1.601     4   H78   bmse000484   1    
     79   1   1   1   H41   H   1    1.680     4   H79   bmse000484   1    
     80   1   1   1   H42   H   1    1.601     4   H80   bmse000484   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    bmse000484   1    
     1   4    bmse000484   1    
     1   5    bmse000484   1    
     1   6    bmse000484   1    
     1   17   bmse000484   1    
     1   18   bmse000484   1    
     2   7    bmse000484   1    
     2   8    bmse000484   1    
     2   11   bmse000484   1    
     2   12   bmse000484   1    
     2   25   bmse000484   1    
     2   26   bmse000484   1    
     3   9    bmse000484   1    
     3   10   bmse000484   1    
     3   15   bmse000484   1    
     3   16   bmse000484   1    
     3   23   bmse000484   1    
     3   24   bmse000484   1    
     4   19   bmse000484   1    
     4   20   bmse000484   1    
     4   21   bmse000484   1    
     4   22   bmse000484   1    
     4   27   bmse000484   1    
     4   28   bmse000484   1    
     4   29   bmse000484   1    
     4   30   bmse000484   1    
     5   55   bmse000484   1    
     5   56   bmse000484   1    
     5   57   bmse000484   1    
     5   58   bmse000484   1    
     5   59   bmse000484   1    
     5   60   bmse000484   1    
     5   61   bmse000484   1    
     5   62   bmse000484   1    
     5   63   bmse000484   1    
     5   64   bmse000484   1    
     5   65   bmse000484   1    
     5   66   bmse000484   1    
     5   69   bmse000484   1    
     5   70   bmse000484   1    
     5   71   bmse000484   1    
     5   72   bmse000484   1    
     5   73   bmse000484   1    
     5   74   bmse000484   1    
     5   75   bmse000484   1    
     5   76   bmse000484   1    
     5   77   bmse000484   1    
     5   78   bmse000484   1    
     5   79   bmse000484   1    
     5   80   bmse000484   1    

   stop_

save_

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

save_spectral_peak_1H
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H
   _Spectral_peak_list.Entry_ID                       bmse000484
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  1
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   H   1   'Full H'   7002.80112044818   bmse000484   1    

   stop_

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

     2   $software_2   bmse000484   1    
     4   $software_4   bmse000484   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000484   1    
     2   bmse000484   1    
     3   bmse000484   1    
     4   bmse000484   1    

   stop_

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

     1   3    integration   bmse000484   1    
     2   11   integration   bmse000484   1    
     3   3    integration   bmse000484   1    
     4   9    integration   bmse000484   1    

   stop_

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

     1   1   5.119   m   bmse000484   1    
     2   1   2.023   m   bmse000484   1    
     3   1   1.680   s   bmse000484   1    
     4   1   1.601   s   bmse000484   1    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   5.119   1   1   1   H69   bmse000484   1    
     1   1   5.119   1   1   1   H70   bmse000484   1    
     1   1   5.119   1   1   1   H79   bmse000484   1    
     1   1   5.119   1   1   1   H80   bmse000484   1    
     1   1   5.119   1   1   1   H67   bmse000484   1    
     1   1   5.119   1   1   1   H68   bmse000484   1    
     2   1   2.023   1   1   1   H75   bmse000484   1    
     2   1   2.023   1   1   1   H76   bmse000484   1    
     2   1   2.023   1   1   1   H77   bmse000484   1    
     2   1   2.023   1   1   1   H78   bmse000484   1    
     2   1   2.023   1   1   1   H55   bmse000484   1    
     2   1   2.023   1   1   1   H56   bmse000484   1    
     2   1   2.023   1   1   1   H57   bmse000484   1    
     2   1   2.023   1   1   1   H58   bmse000484   1    
     2   1   2.023   1   1   1   H63   bmse000484   1    
     2   1   2.023   1   1   1   H64   bmse000484   1    
     2   1   2.023   1   1   1   H65   bmse000484   1    
     2   1   2.023   1   1   1   H66   bmse000484   1    
     2   1   2.023   1   1   1   H71   bmse000484   1    
     2   1   2.023   1   1   1   H72   bmse000484   1    
     2   1   2.023   1   1   1   H73   bmse000484   1    
     2   1   2.023   1   1   1   H74   bmse000484   1    
     2   1   2.023   1   1   1   H59   bmse000484   1    
     2   1   2.023   1   1   1   H60   bmse000484   1    
     2   1   2.023   1   1   1   H61   bmse000484   1    
     2   1   2.023   1   1   1   H62   bmse000484   1    
     3   1   1.680   1   1   1   H44   bmse000484   1    
     3   1   1.680   1   1   1   H43   bmse000484   1    
     3   1   1.680   1   1   1   H45   bmse000484   1    
     3   1   1.680   1   1   1   H47   bmse000484   1    
     3   1   1.680   1   1   1   H48   bmse000484   1    
     3   1   1.680   1   1   1   H46   bmse000484   1    
     3   1   1.680   1   1   1   H49   bmse000484   1    
     3   1   1.680   1   1   1   H51   bmse000484   1    
     3   1   1.680   1   1   1   H50   bmse000484   1    
     3   1   1.680   1   1   1   H54   bmse000484   1    
     3   1   1.680   1   1   1   H52   bmse000484   1    
     3   1   1.680   1   1   1   H53   bmse000484   1    
     3   1   1.680   1   1   1   H33   bmse000484   1    
     3   1   1.680   1   1   1   H32   bmse000484   1    
     3   1   1.680   1   1   1   H31   bmse000484   1    
     3   1   1.680   1   1   1   H34   bmse000484   1    
     3   1   1.680   1   1   1   H35   bmse000484   1    
     3   1   1.680   1   1   1   H36   bmse000484   1    
     3   1   1.680   1   1   1   H38   bmse000484   1    
     3   1   1.680   1   1   1   H37   bmse000484   1    
     3   1   1.680   1   1   1   H39   bmse000484   1    
     3   1   1.680   1   1   1   H40   bmse000484   1    
     3   1   1.680   1   1   1   H41   bmse000484   1    
     3   1   1.680   1   1   1   H42   bmse000484   1    
     4   1   1.601   1   1   1   H44   bmse000484   1    
     4   1   1.601   1   1   1   H43   bmse000484   1    
     4   1   1.601   1   1   1   H45   bmse000484   1    
     4   1   1.601   1   1   1   H47   bmse000484   1    
     4   1   1.601   1   1   1   H48   bmse000484   1    
     4   1   1.601   1   1   1   H46   bmse000484   1    
     4   1   1.601   1   1   1   H49   bmse000484   1    
     4   1   1.601   1   1   1   H51   bmse000484   1    
     4   1   1.601   1   1   1   H50   bmse000484   1    
     4   1   1.601   1   1   1   H54   bmse000484   1    
     4   1   1.601   1   1   1   H52   bmse000484   1    
     4   1   1.601   1   1   1   H53   bmse000484   1    
     4   1   1.601   1   1   1   H33   bmse000484   1    
     4   1   1.601   1   1   1   H32   bmse000484   1    
     4   1   1.601   1   1   1   H31   bmse000484   1    
     4   1   1.601   1   1   1   H34   bmse000484   1    
     4   1   1.601   1   1   1   H35   bmse000484   1    
     4   1   1.601   1   1   1   H36   bmse000484   1    
     4   1   1.601   1   1   1   H38   bmse000484   1    
     4   1   1.601   1   1   1   H37   bmse000484   1    
     4   1   1.601   1   1   1   H39   bmse000484   1    
     4   1   1.601   1   1   1   H40   bmse000484   1    
     4   1   1.601   1   1   1   H41   bmse000484   1    
     4   1   1.601   1   1   1   H42   bmse000484   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000484   1    
     2    bmse000484   1    
     3    bmse000484   1    
     4    bmse000484   1    
     5    bmse000484   1    
     6    bmse000484   1    
     7    bmse000484   1    
     8    bmse000484   1    
     9    bmse000484   1    
     10   bmse000484   1    
     11   bmse000484   1    
     12   bmse000484   1    
     13   bmse000484   1    
     14   bmse000484   1    
     15   bmse000484   1    
     16   bmse000484   1    
     17   bmse000484   1    
     18   bmse000484   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    5.958    Height   bmse000484   1    
     2    4.864    Height   bmse000484   1    
     3    7.221    Height   bmse000484   1    
     4    6.181    Height   bmse000484   1    
     5    2.865    Height   bmse000484   1    
     6    3.594    Height   bmse000484   1    
     7    11.665   Height   bmse000484   1    
     8    19.141   Height   bmse000484   1    
     9    16.216   Height   bmse000484   1    
     10   7.242    Height   bmse000484   1    
     11   15.887   Height   bmse000484   1    
     12   15.750   Height   bmse000484   1    
     13   18.079   Height   bmse000484   1    
     14   24.722   Height   bmse000484   1    
     15   19.028   Height   bmse000484   1    
     16   6.857    Height   bmse000484   1    
     17   42.727   Height   bmse000484   1    
     18   99.792   Height   bmse000484   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   5.149   bmse000484   1    
     2    1   5.132   bmse000484   1    
     3    1   5.117   bmse000484   1    
     4    1   5.100   bmse000484   1    
     5    1   5.084   bmse000484   1    
     6    1   2.101   bmse000484   1    
     7    1   2.086   bmse000484   1    
     8    1   2.071   bmse000484   1    
     9    1   2.056   bmse000484   1    
     10   1   2.041   bmse000484   1    
     11   1   2.022   bmse000484   1    
     12   1   2.016   bmse000484   1    
     13   1   2.009   bmse000484   1    
     14   1   1.988   bmse000484   1    
     15   1   1.973   bmse000484   1    
     16   1   1.959   bmse000484   1    
     17   1   1.679   bmse000484   1    
     18   1   1.601   bmse000484   1    

   stop_

save_

save_spectral_peak_13C
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_13C
   _Spectral_peak_list.Entry_ID                       bmse000484
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   30303.0303030303   bmse000484   2    

   stop_

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

     2   $software_2   bmse000484   2    
     4   $software_4   bmse000484   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000484   2    
     2    bmse000484   2    
     3    bmse000484   2    
     4    bmse000484   2    
     5    bmse000484   2    
     6    bmse000484   2    
     7    bmse000484   2    
     8    bmse000484   2    
     9    bmse000484   2    
     10   bmse000484   2    
     11   bmse000484   2    
     12   bmse000484   2    
     13   bmse000484   2    

   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   135.085   bmse000484   2    
     2    1   134.880   bmse000484   2    
     3    1   131.227   bmse000484   2    
     4    1   124.404   bmse000484   2    
     5    1   124.285   bmse000484   2    
     6    1   39.741    bmse000484   2    
     7    1   28.272    bmse000484   2    
     8    1   26.763    bmse000484   2    
     9    1   26.657    bmse000484   2    
     10   1   25.691    bmse000484   2    
     11   1   17.665    bmse000484   2    
     12   1   16.037    bmse000484   2    
     13   1   15.991    bmse000484   2    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1    1   135.085   1   1   1   C27   bmse000484   2    
     1    1   135.085   1   1   1   C28   bmse000484   2    
     1    1   135.085   1   1   1   C29   bmse000484   2    
     1    1   135.085   1   1   1   C30   bmse000484   2    
     1    1   135.085   1   1   1   C25   bmse000484   2    
     1    1   135.085   1   1   1   C26   bmse000484   2    
     2    1   134.880   1   1   1   C27   bmse000484   2    
     2    1   134.880   1   1   1   C28   bmse000484   2    
     2    1   134.880   1   1   1   C29   bmse000484   2    
     2    1   134.880   1   1   1   C30   bmse000484   2    
     2    1   134.880   1   1   1   C25   bmse000484   2    
     2    1   134.880   1   1   1   C26   bmse000484   2    
     3    1   131.227   1   1   1   C27   bmse000484   2    
     3    1   131.227   1   1   1   C28   bmse000484   2    
     3    1   131.227   1   1   1   C29   bmse000484   2    
     3    1   131.227   1   1   1   C30   bmse000484   2    
     3    1   131.227   1   1   1   C25   bmse000484   2    
     3    1   131.227   1   1   1   C26   bmse000484   2    
     4    1   124.404   1   1   1   C17   bmse000484   2    
     4    1   124.404   1   1   1   C18   bmse000484   2    
     4    1   124.404   1   1   1   C23   bmse000484   2    
     4    1   124.404   1   1   1   C24   bmse000484   2    
     4    1   124.404   1   1   1   C15   bmse000484   2    
     4    1   124.404   1   1   1   C16   bmse000484   2    
     5    1   124.285   1   1   1   C17   bmse000484   2    
     5    1   124.285   1   1   1   C18   bmse000484   2    
     5    1   124.285   1   1   1   C23   bmse000484   2    
     5    1   124.285   1   1   1   C24   bmse000484   2    
     5    1   124.285   1   1   1   C15   bmse000484   2    
     5    1   124.285   1   1   1   C16   bmse000484   2    
     6    1   39.741    1   1   1   C21   bmse000484   2    
     6    1   39.741    1   1   1   C22   bmse000484   2    
     6    1   39.741    1   1   1   C19   bmse000484   2    
     6    1   39.741    1   1   1   C20   bmse000484   2    
     7    1   28.272    1   1   1   C9    bmse000484   2    
     7    1   28.272    1   1   1   C10   bmse000484   2    
     7    1   28.272    1   1   1   C13   bmse000484   2    
     7    1   28.272    1   1   1   C14   bmse000484   2    
     7    1   28.272    1   1   1   C11   bmse000484   2    
     7    1   28.272    1   1   1   C12   bmse000484   2    
     8    1   26.763    1   1   1   C9    bmse000484   2    
     8    1   26.763    1   1   1   C10   bmse000484   2    
     8    1   26.763    1   1   1   C13   bmse000484   2    
     8    1   26.763    1   1   1   C14   bmse000484   2    
     8    1   26.763    1   1   1   C11   bmse000484   2    
     8    1   26.763    1   1   1   C12   bmse000484   2    
     9    1   26.657    1   1   1   C9    bmse000484   2    
     9    1   26.657    1   1   1   C10   bmse000484   2    
     9    1   26.657    1   1   1   C13   bmse000484   2    
     9    1   26.657    1   1   1   C14   bmse000484   2    
     9    1   26.657    1   1   1   C11   bmse000484   2    
     9    1   26.657    1   1   1   C12   bmse000484   2    
     10   1   25.691    1   1   1   C5    bmse000484   2    
     10   1   25.691    1   1   1   C6    bmse000484   2    
     10   1   25.691    1   1   1   C7    bmse000484   2    
     10   1   25.691    1   1   1   C8    bmse000484   2    
     10   1   25.691    1   1   1   C1    bmse000484   2    
     10   1   25.691    1   1   1   C2    bmse000484   2    
     10   1   25.691    1   1   1   C3    bmse000484   2    
     10   1   25.691    1   1   1   C4    bmse000484   2    
     11   1   17.665    1   1   1   C5    bmse000484   2    
     11   1   17.665    1   1   1   C6    bmse000484   2    
     11   1   17.665    1   1   1   C7    bmse000484   2    
     11   1   17.665    1   1   1   C8    bmse000484   2    
     11   1   17.665    1   1   1   C1    bmse000484   2    
     11   1   17.665    1   1   1   C2    bmse000484   2    
     11   1   17.665    1   1   1   C3    bmse000484   2    
     11   1   17.665    1   1   1   C4    bmse000484   2    
     12   1   16.037    1   1   1   C5    bmse000484   2    
     12   1   16.037    1   1   1   C6    bmse000484   2    
     12   1   16.037    1   1   1   C7    bmse000484   2    
     12   1   16.037    1   1   1   C8    bmse000484   2    
     12   1   16.037    1   1   1   C1    bmse000484   2    
     12   1   16.037    1   1   1   C2    bmse000484   2    
     12   1   16.037    1   1   1   C3    bmse000484   2    
     12   1   16.037    1   1   1   C4    bmse000484   2    
     13   1   15.991    1   1   1   C5    bmse000484   2    
     13   1   15.991    1   1   1   C6    bmse000484   2    
     13   1   15.991    1   1   1   C7    bmse000484   2    
     13   1   15.991    1   1   1   C8    bmse000484   2    
     13   1   15.991    1   1   1   C1    bmse000484   2    
     13   1   15.991    1   1   1   C2    bmse000484   2    
     13   1   15.991    1   1   1   C3    bmse000484   2    
     13   1   15.991    1   1   1   C4    bmse000484   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000484   2    
     2    bmse000484   2    
     3    bmse000484   2    
     4    bmse000484   2    
     5    bmse000484   2    
     6    bmse000484   2    
     7    bmse000484   2    
     8    bmse000484   2    
     9    bmse000484   2    
     10   bmse000484   2    
     11   bmse000484   2    
     12   bmse000484   2    
     13   bmse000484   2    
     14   bmse000484   2    
     15   bmse000484   2    

   stop_

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

     1    59.552    Height   bmse000484   2    
     2    47.043    Height   bmse000484   2    
     3    37.305    Height   bmse000484   2    
     4    91.194    Height   bmse000484   2    
     5    112.678   Height   bmse000484   2    
     6    108.099   Height   bmse000484   2    
     7    100.364   Height   bmse000484   2    
     8    101.964   Height   bmse000484   2    
     9    102.096   Height   bmse000484   2    
     10   86.809    Height   bmse000484   2    
     11   99.177    Height   bmse000484   2    
     12   83.371    Height   bmse000484   2    
     13   52.515    Height   bmse000484   2    
     14   55.334    Height   bmse000484   2    
     15   59.664    Height   bmse000484   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   135.095   bmse000484   2    
     2    1   134.888   bmse000484   2    
     3    1   131.238   bmse000484   2    
     4    1   124.412   bmse000484   2    
     5    1   124.308   bmse000484   2    
     6    1   124.279   bmse000484   2    
     7    1   39.768    bmse000484   2    
     8    1   39.743    bmse000484   2    
     9    1   28.291    bmse000484   2    
     10   1   26.784    bmse000484   2    
     11   1   26.671    bmse000484   2    
     12   1   25.706    bmse000484   2    
     13   1   17.689    bmse000484   2    
     14   1   16.044    bmse000484   2    
     15   1   16.010    bmse000484   2    

   stop_

save_

save_spectral_peak_DEPT_90
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_90
   _Spectral_peak_list.Entry_ID                       bmse000484
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   28943.5600578871   bmse000484   3    

   stop_

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

     2   $software_2   bmse000484   3    
     4   $software_4   bmse000484   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000484   3    
     2   bmse000484   3    
     3   bmse000484   3    

   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   124.404   bmse000484   3    
     2   1   124.305   bmse000484   3    
     3   1   124.270   bmse000484   3    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   124.404   1   1   1   C17   bmse000484   3    
     1   1   124.404   1   1   1   C18   bmse000484   3    
     1   1   124.404   1   1   1   C23   bmse000484   3    
     1   1   124.404   1   1   1   C24   bmse000484   3    
     1   1   124.404   1   1   1   C15   bmse000484   3    
     1   1   124.404   1   1   1   C16   bmse000484   3    
     2   1   124.305   1   1   1   C17   bmse000484   3    
     2   1   124.305   1   1   1   C18   bmse000484   3    
     2   1   124.305   1   1   1   C23   bmse000484   3    
     2   1   124.305   1   1   1   C24   bmse000484   3    
     2   1   124.305   1   1   1   C15   bmse000484   3    
     2   1   124.305   1   1   1   C16   bmse000484   3    
     3   1   124.270   1   1   1   C17   bmse000484   3    
     3   1   124.270   1   1   1   C18   bmse000484   3    
     3   1   124.270   1   1   1   C23   bmse000484   3    
     3   1   124.270   1   1   1   C24   bmse000484   3    
     3   1   124.270   1   1   1   C15   bmse000484   3    
     3   1   124.270   1   1   1   C16   bmse000484   3    

   stop_

save_

save_spectral_peak_DEPT_135
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_135
   _Spectral_peak_list.Entry_ID                       bmse000484
   _Spectral_peak_list.ID                             4
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   28943.5600578871   bmse000484   4    

   stop_

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

     2   $software_2   bmse000484   4    
     4   $software_4   bmse000484   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000484   4    
     2    bmse000484   4    
     3    bmse000484   4    
     4    bmse000484   4    
     5    bmse000484   4    
     6    bmse000484   4    
     7    bmse000484   4    
     8    bmse000484   4    
     9    bmse000484   4    
     10   bmse000484   4    
     11   bmse000484   4    
     12   bmse000484   4    

   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   124.404   positive   bmse000484   4    
     2    1   124.305   positive   bmse000484   4    
     3    1   124.270   positive   bmse000484   4    
     4    1   39.754    negative   bmse000484   4    
     5    1   39.732    negative   bmse000484   4    
     6    1   28.270    negative   bmse000484   4    
     7    1   26.766    negative   bmse000484   4    
     8    1   26.654    negative   bmse000484   4    
     9    1   25.691    positive   bmse000484   4    
     10   1   17.672    positive   bmse000484   4    
     11   1   16.028    positive   bmse000484   4    
     12   1   15.986    positive   bmse000484   4    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1    1   124.404   1   1   1   C17   bmse000484   4    
     1    1   124.404   1   1   1   C18   bmse000484   4    
     1    1   124.404   1   1   1   C23   bmse000484   4    
     1    1   124.404   1   1   1   C24   bmse000484   4    
     1    1   124.404   1   1   1   C15   bmse000484   4    
     1    1   124.404   1   1   1   C16   bmse000484   4    
     2    1   124.305   1   1   1   C17   bmse000484   4    
     2    1   124.305   1   1   1   C18   bmse000484   4    
     2    1   124.305   1   1   1   C23   bmse000484   4    
     2    1   124.305   1   1   1   C24   bmse000484   4    
     2    1   124.305   1   1   1   C15   bmse000484   4    
     2    1   124.305   1   1   1   C16   bmse000484   4    
     3    1   124.270   1   1   1   C17   bmse000484   4    
     3    1   124.270   1   1   1   C18   bmse000484   4    
     3    1   124.270   1   1   1   C23   bmse000484   4    
     3    1   124.270   1   1   1   C24   bmse000484   4    
     3    1   124.270   1   1   1   C15   bmse000484   4    
     3    1   124.270   1   1   1   C16   bmse000484   4    
     4    1   39.754    1   1   1   C21   bmse000484   4    
     4    1   39.754    1   1   1   C22   bmse000484   4    
     4    1   39.754    1   1   1   C19   bmse000484   4    
     4    1   39.754    1   1   1   C20   bmse000484   4    
     5    1   39.732    1   1   1   C21   bmse000484   4    
     5    1   39.732    1   1   1   C22   bmse000484   4    
     5    1   39.732    1   1   1   C19   bmse000484   4    
     5    1   39.732    1   1   1   C20   bmse000484   4    
     6    1   28.270    1   1   1   C9    bmse000484   4    
     6    1   28.270    1   1   1   C10   bmse000484   4    
     6    1   28.270    1   1   1   C13   bmse000484   4    
     6    1   28.270    1   1   1   C14   bmse000484   4    
     6    1   28.270    1   1   1   C11   bmse000484   4    
     6    1   28.270    1   1   1   C12   bmse000484   4    
     7    1   26.766    1   1   1   C9    bmse000484   4    
     7    1   26.766    1   1   1   C10   bmse000484   4    
     7    1   26.766    1   1   1   C13   bmse000484   4    
     7    1   26.766    1   1   1   C14   bmse000484   4    
     7    1   26.766    1   1   1   C11   bmse000484   4    
     7    1   26.766    1   1   1   C12   bmse000484   4    
     8    1   26.654    1   1   1   C9    bmse000484   4    
     8    1   26.654    1   1   1   C10   bmse000484   4    
     8    1   26.654    1   1   1   C13   bmse000484   4    
     8    1   26.654    1   1   1   C14   bmse000484   4    
     8    1   26.654    1   1   1   C11   bmse000484   4    
     8    1   26.654    1   1   1   C12   bmse000484   4    
     9    1   25.691    1   1   1   C5    bmse000484   4    
     9    1   25.691    1   1   1   C6    bmse000484   4    
     9    1   25.691    1   1   1   C7    bmse000484   4    
     9    1   25.691    1   1   1   C8    bmse000484   4    
     9    1   25.691    1   1   1   C1    bmse000484   4    
     9    1   25.691    1   1   1   C2    bmse000484   4    
     9    1   25.691    1   1   1   C3    bmse000484   4    
     9    1   25.691    1   1   1   C4    bmse000484   4    
     10   1   17.672    1   1   1   C5    bmse000484   4    
     10   1   17.672    1   1   1   C6    bmse000484   4    
     10   1   17.672    1   1   1   C7    bmse000484   4    
     10   1   17.672    1   1   1   C8    bmse000484   4    
     10   1   17.672    1   1   1   C1    bmse000484   4    
     10   1   17.672    1   1   1   C2    bmse000484   4    
     10   1   17.672    1   1   1   C3    bmse000484   4    
     10   1   17.672    1   1   1   C4    bmse000484   4    
     11   1   16.028    1   1   1   C5    bmse000484   4    
     11   1   16.028    1   1   1   C6    bmse000484   4    
     11   1   16.028    1   1   1   C7    bmse000484   4    
     11   1   16.028    1   1   1   C8    bmse000484   4    
     11   1   16.028    1   1   1   C1    bmse000484   4    
     11   1   16.028    1   1   1   C2    bmse000484   4    
     11   1   16.028    1   1   1   C3    bmse000484   4    
     11   1   16.028    1   1   1   C4    bmse000484   4    
     12   1   15.986    1   1   1   C5    bmse000484   4    
     12   1   15.986    1   1   1   C6    bmse000484   4    
     12   1   15.986    1   1   1   C7    bmse000484   4    
     12   1   15.986    1   1   1   C8    bmse000484   4    
     12   1   15.986    1   1   1   C1    bmse000484   4    
     12   1   15.986    1   1   1   C2    bmse000484   4    
     12   1   15.986    1   1   1   C3    bmse000484   4    
     12   1   15.986    1   1   1   C4    bmse000484   4    

   stop_

save_

save_spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000484
   _Spectral_peak_list.ID                             5
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

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

     1   H   1    'Full H'   6009.61538461538   bmse000484   5    
     2   C   13   'Full C'   22434.0998317442   bmse000484   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   bmse000484   5    
     3   $software_3   bmse000484   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000484   5    
     2   bmse000484   5    
     3   bmse000484   5    
     4   bmse000484   5    
     5   bmse000484   5    
     6   bmse000484   5    
     7   bmse000484   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   5.125     bmse000484   5    
     1   2   123.806   bmse000484   5    
     2   1   1.980     bmse000484   5    
     2   2   39.387    bmse000484   5    
     3   1   2.016     bmse000484   5    
     3   2   27.928    bmse000484   5    
     4   1   2.071     bmse000484   5    
     4   2   27.236    bmse000484   5    
     5   1   1.678     bmse000484   5    
     5   2   25.492    bmse000484   5    
     6   1   1.600     bmse000484   5    
     6   2   17.119    bmse000484   5    
     7   1   1.600     bmse000484   5    
     7   2   15.730    bmse000484   5    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   5.125     1   1   1   H69   bmse000484   5    
     1   1   5.125     1   1   1   H70   bmse000484   5    
     1   1   5.125     1   1   1   H79   bmse000484   5    
     1   1   5.125     1   1   1   H80   bmse000484   5    
     1   1   5.125     1   1   1   H67   bmse000484   5    
     1   1   5.125     1   1   1   H68   bmse000484   5    
     1   2   123.806   1   1   1   C17   bmse000484   5    
     1   2   123.806   1   1   1   C18   bmse000484   5    
     1   2   123.806   1   1   1   C23   bmse000484   5    
     1   2   123.806   1   1   1   C24   bmse000484   5    
     1   2   123.806   1   1   1   C15   bmse000484   5    
     1   2   123.806   1   1   1   C16   bmse000484   5    
     2   1   1.980     1   1   1   H75   bmse000484   5    
     2   1   1.980     1   1   1   H76   bmse000484   5    
     2   1   1.980     1   1   1   H77   bmse000484   5    
     2   1   1.980     1   1   1   H78   bmse000484   5    
     2   1   1.980     1   1   1   H55   bmse000484   5    
     2   1   1.980     1   1   1   H56   bmse000484   5    
     2   1   1.980     1   1   1   H57   bmse000484   5    
     2   1   1.980     1   1   1   H58   bmse000484   5    
     2   1   1.980     1   1   1   H63   bmse000484   5    
     2   1   1.980     1   1   1   H64   bmse000484   5    
     2   1   1.980     1   1   1   H65   bmse000484   5    
     2   1   1.980     1   1   1   H66   bmse000484   5    
     2   1   1.980     1   1   1   H71   bmse000484   5    
     2   1   1.980     1   1   1   H72   bmse000484   5    
     2   1   1.980     1   1   1   H73   bmse000484   5    
     2   1   1.980     1   1   1   H74   bmse000484   5    
     2   1   1.980     1   1   1   H59   bmse000484   5    
     2   1   1.980     1   1   1   H60   bmse000484   5    
     2   1   1.980     1   1   1   H61   bmse000484   5    
     2   1   1.980     1   1   1   H62   bmse000484   5    
     2   2   39.387    1   1   1   C21   bmse000484   5    
     2   2   39.387    1   1   1   C22   bmse000484   5    
     2   2   39.387    1   1   1   C19   bmse000484   5    
     2   2   39.387    1   1   1   C20   bmse000484   5    
     3   1   2.016     1   1   1   H75   bmse000484   5    
     3   1   2.016     1   1   1   H76   bmse000484   5    
     3   1   2.016     1   1   1   H77   bmse000484   5    
     3   1   2.016     1   1   1   H78   bmse000484   5    
     3   1   2.016     1   1   1   H55   bmse000484   5    
     3   1   2.016     1   1   1   H56   bmse000484   5    
     3   1   2.016     1   1   1   H57   bmse000484   5    
     3   1   2.016     1   1   1   H58   bmse000484   5    
     3   1   2.016     1   1   1   H63   bmse000484   5    
     3   1   2.016     1   1   1   H64   bmse000484   5    
     3   1   2.016     1   1   1   H65   bmse000484   5    
     3   1   2.016     1   1   1   H66   bmse000484   5    
     3   1   2.016     1   1   1   H71   bmse000484   5    
     3   1   2.016     1   1   1   H72   bmse000484   5    
     3   1   2.016     1   1   1   H73   bmse000484   5    
     3   1   2.016     1   1   1   H74   bmse000484   5    
     3   1   2.016     1   1   1   H59   bmse000484   5    
     3   1   2.016     1   1   1   H60   bmse000484   5    
     3   1   2.016     1   1   1   H61   bmse000484   5    
     3   1   2.016     1   1   1   H62   bmse000484   5    
     3   2   27.928    1   1   1   C9    bmse000484   5    
     3   2   27.928    1   1   1   C10   bmse000484   5    
     3   2   27.928    1   1   1   C13   bmse000484   5    
     3   2   27.928    1   1   1   C14   bmse000484   5    
     3   2   27.928    1   1   1   C11   bmse000484   5    
     3   2   27.928    1   1   1   C12   bmse000484   5    
     4   1   2.071     1   1   1   H75   bmse000484   5    
     4   1   2.071     1   1   1   H76   bmse000484   5    
     4   1   2.071     1   1   1   H77   bmse000484   5    
     4   1   2.071     1   1   1   H78   bmse000484   5    
     4   1   2.071     1   1   1   H55   bmse000484   5    
     4   1   2.071     1   1   1   H56   bmse000484   5    
     4   1   2.071     1   1   1   H57   bmse000484   5    
     4   1   2.071     1   1   1   H58   bmse000484   5    
     4   1   2.071     1   1   1   H63   bmse000484   5    
     4   1   2.071     1   1   1   H64   bmse000484   5    
     4   1   2.071     1   1   1   H65   bmse000484   5    
     4   1   2.071     1   1   1   H66   bmse000484   5    
     4   1   2.071     1   1   1   H71   bmse000484   5    
     4   1   2.071     1   1   1   H72   bmse000484   5    
     4   1   2.071     1   1   1   H73   bmse000484   5    
     4   1   2.071     1   1   1   H74   bmse000484   5    
     4   1   2.071     1   1   1   H59   bmse000484   5    
     4   1   2.071     1   1   1   H60   bmse000484   5    
     4   1   2.071     1   1   1   H61   bmse000484   5    
     4   1   2.071     1   1   1   H62   bmse000484   5    
     4   2   27.236    1   1   1   C9    bmse000484   5    
     4   2   27.236    1   1   1   C10   bmse000484   5    
     4   2   27.236    1   1   1   C13   bmse000484   5    
     4   2   27.236    1   1   1   C14   bmse000484   5    
     4   2   27.236    1   1   1   C11   bmse000484   5    
     4   2   27.236    1   1   1   C12   bmse000484   5    
     5   1   1.678     1   1   1   H44   bmse000484   5    
     5   1   1.678     1   1   1   H43   bmse000484   5    
     5   1   1.678     1   1   1   H45   bmse000484   5    
     5   1   1.678     1   1   1   H47   bmse000484   5    
     5   1   1.678     1   1   1   H48   bmse000484   5    
     5   1   1.678     1   1   1   H46   bmse000484   5    
     5   1   1.678     1   1   1   H49   bmse000484   5    
     5   1   1.678     1   1   1   H51   bmse000484   5    
     5   1   1.678     1   1   1   H50   bmse000484   5    
     5   1   1.678     1   1   1   H54   bmse000484   5    
     5   1   1.678     1   1   1   H52   bmse000484   5    
     5   1   1.678     1   1   1   H53   bmse000484   5    
     5   1   1.678     1   1   1   H33   bmse000484   5    
     5   1   1.678     1   1   1   H32   bmse000484   5    
     5   1   1.678     1   1   1   H31   bmse000484   5    
     5   1   1.678     1   1   1   H34   bmse000484   5    
     5   1   1.678     1   1   1   H35   bmse000484   5    
     5   1   1.678     1   1   1   H36   bmse000484   5    
     5   1   1.678     1   1   1   H38   bmse000484   5    
     5   1   1.678     1   1   1   H37   bmse000484   5    
     5   1   1.678     1   1   1   H39   bmse000484   5    
     5   1   1.678     1   1   1   H40   bmse000484   5    
     5   1   1.678     1   1   1   H41   bmse000484   5    
     5   1   1.678     1   1   1   H42   bmse000484   5    
     5   2   25.492    1   1   1   C5    bmse000484   5    
     5   2   25.492    1   1   1   C6    bmse000484   5    
     5   2   25.492    1   1   1   C7    bmse000484   5    
     5   2   25.492    1   1   1   C8    bmse000484   5    
     5   2   25.492    1   1   1   C1    bmse000484   5    
     5   2   25.492    1   1   1   C2    bmse000484   5    
     5   2   25.492    1   1   1   C3    bmse000484   5    
     5   2   25.492    1   1   1   C4    bmse000484   5    
     6   1   1.600     1   1   1   H44   bmse000484   5    
     6   1   1.600     1   1   1   H43   bmse000484   5    
     6   1   1.600     1   1   1   H45   bmse000484   5    
     6   1   1.600     1   1   1   H47   bmse000484   5    
     6   1   1.600     1   1   1   H48   bmse000484   5    
     6   1   1.600     1   1   1   H46   bmse000484   5    
     6   1   1.600     1   1   1   H49   bmse000484   5    
     6   1   1.600     1   1   1   H51   bmse000484   5    
     6   1   1.600     1   1   1   H50   bmse000484   5    
     6   1   1.600     1   1   1   H54   bmse000484   5    
     6   1   1.600     1   1   1   H52   bmse000484   5    
     6   1   1.600     1   1   1   H53   bmse000484   5    
     6   1   1.600     1   1   1   H33   bmse000484   5    
     6   1   1.600     1   1   1   H32   bmse000484   5    
     6   1   1.600     1   1   1   H31   bmse000484   5    
     6   1   1.600     1   1   1   H34   bmse000484   5    
     6   1   1.600     1   1   1   H35   bmse000484   5    
     6   1   1.600     1   1   1   H36   bmse000484   5    
     6   1   1.600     1   1   1   H38   bmse000484   5    
     6   1   1.600     1   1   1   H37   bmse000484   5    
     6   1   1.600     1   1   1   H39   bmse000484   5    
     6   1   1.600     1   1   1   H40   bmse000484   5    
     6   1   1.600     1   1   1   H41   bmse000484   5    
     6   1   1.600     1   1   1   H42   bmse000484   5    
     6   2   17.119    1   1   1   C5    bmse000484   5    
     6   2   17.119    1   1   1   C6    bmse000484   5    
     6   2   17.119    1   1   1   C7    bmse000484   5    
     6   2   17.119    1   1   1   C8    bmse000484   5    
     6   2   17.119    1   1   1   C1    bmse000484   5    
     6   2   17.119    1   1   1   C2    bmse000484   5    
     6   2   17.119    1   1   1   C3    bmse000484   5    
     6   2   17.119    1   1   1   C4    bmse000484   5    
     7   1   1.600     1   1   1   H44   bmse000484   5    
     7   1   1.600     1   1   1   H43   bmse000484   5    
     7   1   1.600     1   1   1   H45   bmse000484   5    
     7   1   1.600     1   1   1   H47   bmse000484   5    
     7   1   1.600     1   1   1   H48   bmse000484   5    
     7   1   1.600     1   1   1   H46   bmse000484   5    
     7   1   1.600     1   1   1   H49   bmse000484   5    
     7   1   1.600     1   1   1   H51   bmse000484   5    
     7   1   1.600     1   1   1   H50   bmse000484   5    
     7   1   1.600     1   1   1   H54   bmse000484   5    
     7   1   1.600     1   1   1   H52   bmse000484   5    
     7   1   1.600     1   1   1   H53   bmse000484   5    
     7   1   1.600     1   1   1   H33   bmse000484   5    
     7   1   1.600     1   1   1   H32   bmse000484   5    
     7   1   1.600     1   1   1   H31   bmse000484   5    
     7   1   1.600     1   1   1   H34   bmse000484   5    
     7   1   1.600     1   1   1   H35   bmse000484   5    
     7   1   1.600     1   1   1   H36   bmse000484   5    
     7   1   1.600     1   1   1   H38   bmse000484   5    
     7   1   1.600     1   1   1   H37   bmse000484   5    
     7   1   1.600     1   1   1   H39   bmse000484   5    
     7   1   1.600     1   1   1   H40   bmse000484   5    
     7   1   1.600     1   1   1   H41   bmse000484   5    
     7   1   1.600     1   1   1   H42   bmse000484   5    
     7   2   15.730    1   1   1   C5    bmse000484   5    
     7   2   15.730    1   1   1   C6    bmse000484   5    
     7   2   15.730    1   1   1   C7    bmse000484   5    
     7   2   15.730    1   1   1   C8    bmse000484   5    
     7   2   15.730    1   1   1   C1    bmse000484   5    
     7   2   15.730    1   1   1   C2    bmse000484   5    
     7   2   15.730    1   1   1   C3    bmse000484   5    
     7   2   15.730    1   1   1   C4    bmse000484   5    

   stop_

save_
