data_bmse001183

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

save_entry_information
   _Entry.Sf_category                  entry_information
   _Entry.Sf_framecode                 entry_information
   _Entry.ID                           bmse001183
   _Entry.Title                      
;
6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
;
   _Entry.Type                         'metabolite/natural product'
   _Entry.Version_type                 original
   _Entry.Submission_date              2016-06-24
   _Entry.Accession_date               2016-06-24
   _Entry.Last_release_date            2016-06-24
   _Entry.Original_release_date        2016-06-24
   _Entry.Origination                  author
   _Entry.NMR_STAR_version             3.1.1.92
   _Entry.Original_NMR_STAR_version    3.1.1.92
   _Entry.Experimental_method          NMR
   _Entry.Experimental_method_subtype  solution
   _Entry.DOI                          10.13018/BMSE001183

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

     1   Maria         Nesterova   M.   .    .    bmse001183    
     2   Lawrence      Clos        L.   J.   II   bmse001183    
     3   Christopher   Stancic     C.   .    .    bmse001183    
     4   Mark          Anderson    M.   E.   .    bmse001183    
     5   John          Markley     J.   L.   .    bmse001183    

   stop_

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

     1   metabolomics   'National Magnetic Resonance Facility at Madison'   NMRFAM   bmse001183    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse001183    
     spectral_peak_list         5   bmse001183    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   17   bmse001183    
     '1H chemical shifts'    20   bmse001183    

   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   .   .   2016-06-24   .            original   BMRB   .                                                                                      bmse001183    
     2   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse001183    
     3   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse001183    

   stop_

save_

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

save_citation_pubchem
   _Citation.Sf_category        citations
   _Citation.Sf_framecode       citation_pubchem
   _Citation.Entry_ID           bmse001183
   _Citation.ID                 1
   _Citation.Class              'reference citation'
   _Citation.DOI                10.1093/nar/gkl1031
   _Citation.PubMed_ID          17170002
   _Citation.Title            
;
Database resources of the National Center for Biotechnology Information
;
   _Citation.Status             published
   _Citation.Type               journal
   _Citation.Journal_abbrev     'Nucleic Acids Res.'
   _Citation.Journal_name_full  'Nucleic Acids Research'
   _Citation.Journal_volume     35
   _Citation.Journal_issue      'Database issue'
   _Citation.Journal_ISSN       0305-1048
   _Citation.Page_first         D1
   _Citation.Page_last          D2
   _Citation.Year               2007

   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    David        Wheeler      D.   L.   bmse001183   1    
     2    Tanya        Barrett      T.   .    bmse001183   1    
     3    Dennis       Benson       D.   A.   bmse001183   1    
     4    Stephen      Bryant       S.   H.   bmse001183   1    
     5    Kathi        Canese       K.   .    bmse001183   1    
     6    Vyacheslav   Chetvenin    V.   .    bmse001183   1    
     7    Deanna       Church       D.   M.   bmse001183   1    
     8    Michael      DiCuccio     M.   .    bmse001183   1    
     9    Ron          Edgar        R.   .    bmse001183   1    
     10   Scott        Federhen     S.   .    bmse001183   1    
     11   Lewis        Geer         L.   Y.   bmse001183   1    
     13   Yuri         Kapustin     Y.   .    bmse001183   1    
     14   Oleg         Khovayko     O.   .    bmse001183   1    
     15   David        Landsman     D.   .    bmse001183   1    
     16   David        Lipman       D.   J.   bmse001183   1    
     17   Thomas       Madden       T.   L.   bmse001183   1    
     18   Donna        Maglott      D.   R.   bmse001183   1    
     19   James        Ostell       J.   .    bmse001183   1    
     20   Vadim        Miller       V.   .    bmse001183   1    
     21   Kim          Pruitt       K.   D.   bmse001183   1    
     22   Gregory      Schuler      G.   D.   bmse001183   1    
     23   Edwin        Sequeira     E.   .    bmse001183   1    
     24   Steven       Sherry       S.   T.   bmse001183   1    
     25   Karl         Sirotkin     K.   .    bmse001183   1    
     26   Alexandre    Souvorov     A.   .    bmse001183   1    
     27   Grigory      Starchenko   G.   .    bmse001183   1    
     28   Roman        Tatusov      R.   L.   bmse001183   1    
     29   Tatiana      Tatusova     T.   A.   bmse001183   1    
     30   Lukas        Wagner       L.   .    bmse001183   1    
     31   Eugene       Yaschenko    E.   .    bmse001183   1    

   stop_

save_

save_citation_nmrbot
   _Citation.Sf_category        citations
   _Citation.Sf_framecode       citation_nmrbot
   _Citation.Entry_ID           bmse001183
   _Citation.ID                 2
   _Citation.Class              'reference citation'
   _Citation.DOI                10.1007/s11306-012-0490-9
   _Citation.PubMed_ID          PMC3651530
   _Citation.Title            
;
NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers
;
   _Citation.Status             published
   _Citation.Type               journal
   _Citation.Journal_abbrev     Metabolomics
   _Citation.Journal_name_full  Metabolomics
   _Citation.Journal_volume     9
   _Citation.Journal_issue      3
   _Citation.Journal_ISSN       1573-3882
   _Citation.Page_first         558
   _Citation.Page_last          563
   _Citation.Year               2013

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

     1   Lawrence   Clos       L.   J.   II   bmse001183   2    
     2   M          Jofre      M.   F.   .    bmse001183   2    
     3   James      Ellinger   J.   J.   .    bmse001183   2    
     4   William    Westler    W.   M.   .    bmse001183   2    
     5   John       Markley    J.   L.   .    bmse001183   2    

   stop_

save_

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

save_assembly_1
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly_1
   _Assembly.Entry_ID              bmse001183
   _Assembly.ID                    1
   _Assembly.Name                  '6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'
   _Assembly.Number_of_components  1
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'not present'

   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   '6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'   1   $entity_1   yes   native   no   no   bmse001183   1    

   stop_

   loop_
      _Atom.Assembly_atom_ID
      _Atom.Entity_assembly_ID
      _Atom.Entity_ID
      _Atom.Comp_index_ID
      _Atom.Seq_ID
      _Atom.Comp_ID
      _Atom.Atom_ID
      _Atom.Type_symbol
      _Atom.Entry_ID
      _Atom.Assembly_ID

     1    1   1   1   1   BMET001183   O19   O   bmse001183   1    
     2    1   1   1   1   BMET001183   O20   O   bmse001183   1    
     3    1   1   1   1   BMET001183   O18   O   bmse001183   1    
     4    1   1   1   1   BMET001183   C14   C   bmse001183   1    
     5    1   1   1   1   BMET001183   C16   C   bmse001183   1    
     6    1   1   1   1   BMET001183   C17   C   bmse001183   1    
     7    1   1   1   1   BMET001183   C8    C   bmse001183   1    
     8    1   1   1   1   BMET001183   C7    C   bmse001183   1    
     9    1   1   1   1   BMET001183   C9    C   bmse001183   1    
     10   1   1   1   1   BMET001183   C3    C   bmse001183   1    
     11   1   1   1   1   BMET001183   C13   C   bmse001183   1    
     12   1   1   1   1   BMET001183   C1    C   bmse001183   1    
     13   1   1   1   1   BMET001183   C5    C   bmse001183   1    
     14   1   1   1   1   BMET001183   C11   C   bmse001183   1    
     15   1   1   1   1   BMET001183   C2    C   bmse001183   1    
     16   1   1   1   1   BMET001183   C15   C   bmse001183   1    
     17   1   1   1   1   BMET001183   C10   C   bmse001183   1    
     18   1   1   1   1   BMET001183   C4    C   bmse001183   1    
     19   1   1   1   1   BMET001183   C12   C   bmse001183   1    
     20   1   1   1   1   BMET001183   C6    C   bmse001183   1    
     21   1   1   1   1   BMET001183   H42   H   bmse001183   1    
     22   1   1   1   1   BMET001183   H41   H   bmse001183   1    
     23   1   1   1   1   BMET001183   H40   H   bmse001183   1    
     24   1   1   1   1   BMET001183   H35   H   bmse001183   1    
     25   1   1   1   1   BMET001183   H36   H   bmse001183   1    
     26   1   1   1   1   BMET001183   H33   H   bmse001183   1    
     27   1   1   1   1   BMET001183   H34   H   bmse001183   1    
     28   1   1   1   1   BMET001183   H37   H   bmse001183   1    
     29   1   1   1   1   BMET001183   H38   H   bmse001183   1    
     30   1   1   1   1   BMET001183   H27   H   bmse001183   1    
     31   1   1   1   1   BMET001183   H28   H   bmse001183   1    
     32   1   1   1   1   BMET001183   H21   H   bmse001183   1    
     33   1   1   1   1   BMET001183   H23   H   bmse001183   1    
     34   1   1   1   1   BMET001183   H22   H   bmse001183   1    
     35   1   1   1   1   BMET001183   H30   H   bmse001183   1    
     36   1   1   1   1   BMET001183   H31   H   bmse001183   1    
     37   1   1   1   1   BMET001183   H24   H   bmse001183   1    
     38   1   1   1   1   BMET001183   H26   H   bmse001183   1    
     39   1   1   1   1   BMET001183   H25   H   bmse001183   1    
     40   1   1   1   1   BMET001183   H39   H   bmse001183   1    
     41   1   1   1   1   BMET001183   H29   H   bmse001183   1    
     42   1   1   1   1   BMET001183   H32   H   bmse001183   1    

   stop_

save_

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

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse001183
   _Entity.ID                               1
   _Entity.Name                             '6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'
   _Entity.Type                             non-polymer
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     no
   _Entity.Nstd_chirality                   no
   _Entity.Nstd_linkage                     no
   _Entity.Nonpolymer_comp_ID               BMET001183
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not present'
   _Entity.Formula_weight                   274.35478

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

     1   1   BMET001183   $chem_comp_1   bmse001183   1    

   stop_

   loop_
      _Entity_atom_list.ID
      _Entity_atom_list.Comp_index_ID
      _Entity_atom_list.Comp_ID
      _Entity_atom_list.Atom_ID
      _Entity_atom_list.Entry_ID
      _Entity_atom_list.Entity_ID

     1    1   BMET001183   O19   bmse001183   1    
     2    1   BMET001183   O20   bmse001183   1    
     3    1   BMET001183   O18   bmse001183   1    
     4    1   BMET001183   C14   bmse001183   1    
     5    1   BMET001183   C16   bmse001183   1    
     6    1   BMET001183   C17   bmse001183   1    
     7    1   BMET001183   C8    bmse001183   1    
     8    1   BMET001183   C7    bmse001183   1    
     9    1   BMET001183   C9    bmse001183   1    
     10   1   BMET001183   C3    bmse001183   1    
     11   1   BMET001183   C13   bmse001183   1    
     12   1   BMET001183   C1    bmse001183   1    
     13   1   BMET001183   C5    bmse001183   1    
     14   1   BMET001183   C11   bmse001183   1    
     15   1   BMET001183   C2    bmse001183   1    
     16   1   BMET001183   C15   bmse001183   1    
     17   1   BMET001183   C10   bmse001183   1    
     18   1   BMET001183   C4    bmse001183   1    
     19   1   BMET001183   C12   bmse001183   1    
     20   1   BMET001183   C6    bmse001183   1    
     21   1   BMET001183   H42   bmse001183   1    
     22   1   BMET001183   H41   bmse001183   1    
     23   1   BMET001183   H40   bmse001183   1    
     24   1   BMET001183   H35   bmse001183   1    
     25   1   BMET001183   H36   bmse001183   1    
     26   1   BMET001183   H33   bmse001183   1    
     27   1   BMET001183   H34   bmse001183   1    
     28   1   BMET001183   H37   bmse001183   1    
     29   1   BMET001183   H38   bmse001183   1    
     30   1   BMET001183   H27   bmse001183   1    
     31   1   BMET001183   H28   bmse001183   1    
     32   1   BMET001183   H21   bmse001183   1    
     33   1   BMET001183   H23   bmse001183   1    
     34   1   BMET001183   H22   bmse001183   1    
     35   1   BMET001183   H30   bmse001183   1    
     36   1   BMET001183   H31   bmse001183   1    
     37   1   BMET001183   H24   bmse001183   1    
     38   1   BMET001183   H26   bmse001183   1    
     39   1   BMET001183   H25   bmse001183   1    
     40   1   BMET001183   H39   bmse001183   1    
     41   1   BMET001183   H29   bmse001183   1    
     42   1   BMET001183   H32   bmse001183   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      bmse001183
   _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.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $entity_1   na   'multiple natural sources'   yes   na   na   na   na   na   bmse001183   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      bmse001183
   _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   $entity_1   'chemical synthesis'   bmse001183   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                     bmse001183
   _Chem_comp.ID                           BMET001183
   _Chem_comp.Provenance                   BMRB
   _Chem_comp.Name                         '6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    BMET001183
   _Chem_comp.Initial_date                 2016-06-24
   _Chem_comp.Number_atoms_all             42
   _Chem_comp.Number_atoms_nh              20
   _Chem_comp.InChI_code                   InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
   _Chem_comp.Formal_charge                0
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      C17H22O3
   _Chem_comp.Formula_weight               274.35478
   _Chem_comp.Formula_mono_iso_wt_nat      274.156894564
   _Chem_comp.Formula_mono_iso_wt_13C      291.213926810001
   _Chem_comp.Formula_mono_iso_wt_15N      274.156894564
   _Chem_comp.Formula_mono_iso_wt_13C_15N  291.213926810001
   _Chem_comp.Image_file_name              bmse001183.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse001183.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

     'Podocarpic acid'   name   bmse001183   BMET001183    

   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

     CC1(C(=O)O)CCCC2(C)c3cc(O)ccc3CCC12                                                                                                           SMILES_CANONICAL   RDKit             2016.03.1   bmse001183   BMET001183    
     CC12CCCC(C1CCC3=C2C=C(C=C3)O)(C)C(=O)O                                                                                                        SMILES_CANONICAL   PUBCHEM_OPENEYE   na          bmse001183   BMET001183    
     C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12                                                                                                SMILES_ISOMERIC    RDKit             2016.03.1   bmse001183   BMET001183    
     C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O                                                                                             SMILES_ISOMERIC    PUBCHEM_OPENEYE   na          bmse001183   BMET001183    
     
;
InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
;
INCHI              OpenBabel         2.3.2       bmse001183   BMET001183    
     
;
InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
;
INCHI              PUBCHEM_IUPAC     na          bmse001183   BMET001183    
     
;
InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
;
INCHI              RDKit             2016.03.1   bmse001183   BMET001183    
     OC(=O)C1(C)C2C(C)(CCC1)c1c(ccc(O)c1)CC2                                                                                                       SMILES             RDKit             2016.03.1   bmse001183   BMET001183    
     Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O                                                                                             SMILES             OpenBabel         2.3.2       bmse001183   BMET001183    
     Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O                                                                                             SMILES_CANONICAL   OpenBabel         2.3.2       bmse001183   BMET001183    
     VJILEYKNALCDDV-OIISXLGYSA-N                                                                                                                   INCHI_KEY          OpenBabel         2.3.2       bmse001183   BMET001183    
     VJILEYKNALCDDV-OIISXLGYSA-N                                                                                                                   INCHI_KEY          PUBCHEM_IUPAC     na          bmse001183   BMET001183    
     VJILEYKNALCDDV-OIISXLGYSA-N                                                                                                                   INCHI_KEY          RDKit             2016.03.1   bmse001183   BMET001183    
     InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1    INCHI              ALATIS            1.0         bmse001183   BMET001183    

   stop_

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

     '(1S,4aS,10aR)-1,4a-dimethyl-6-oxidanyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'   PUBCHEM_IUPAC_SYSTEMATIC_NAME    na                   na   bmse001183   BMET001183    
     '(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'    PUBCHEM_IUPAC_CAS_NAME           na                   na   bmse001183   BMET001183    
     '(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'    PUBCHEM_IUPAC_NAME               na                   na   bmse001183   BMET001183    
     '(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'    PUBCHEM_IUPAC_OPENEYE_NAME       na                   na   bmse001183   BMET001183    
     '(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'    PUBCHEM_IUPAC_TRADITIONAL_NAME   na                   na   bmse001183   BMET001183    
     '(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'    'SYSTEMATIC NAME'                cactus.nci.nih.gov   na   bmse001183   BMET001183    
     '6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'                  'SYSTEMATIC NAME'                cactus.nci.nih.gov   na   bmse001183   BMET001183    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Aromatic_flag
      _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

     O19   O   N   0   no    2.3038   -2.4753   1    bmse001183   BMET001183    
     O20   O   N   0   no    3.8137   -3.324    2    bmse001183   BMET001183    
     O18   O   N   0   no    6.4318   3.0119    3    bmse001183   BMET001183    
     C14   C   R   0   no    4.6876   -1.0574   4    bmse001183   BMET001183    
     C16   C   S   0   no    4.6876   -0.0574   5    bmse001183   BMET001183    
     C17   C   S   0   no    3.7937   -1.592    6    bmse001183   BMET001183    
     C8    C   N   0   no    3.7937   0.4773    7    bmse001183   BMET001183    
     C7    C   N   0   no    5.5536   -1.5574   8    bmse001183   BMET001183    
     C9    C   N   0   no    2.8876   -1.0782   9    bmse001183   BMET001183    
     C3    C   N   0   no    2.8876   -0.0365   10   bmse001183   BMET001183    
     C13   C   N   0   yes   5.5536   0.4426    11   bmse001183   BMET001183    
     C1    C   N   0   no    4.6876   0.9426    12   bmse001183   BMET001183    
     C5    C   N   0   no    6.4196   -1.0574   13   bmse001183   BMET001183    
     C11   C   N   0   yes   6.4196   -0.0574   14   bmse001183   BMET001183    
     C2    C   N   0   no    4.3036   -2.4522   15   bmse001183   BMET001183    
     C15   C   N   0   no    3.3037   -2.4638   16   bmse001183   BMET001183    
     C10   C   N   0   yes   5.5376   1.4841    17   bmse001183   BMET001183    
     C4    C   N   0   yes   7.3296   0.4495    18   bmse001183   BMET001183    
     C12   C   N   0   yes   6.4356   2.0119    19   bmse001183   BMET001183    
     C6    C   N   0   yes   7.3377   1.4911    20   bmse001183   BMET001183    
     H42   H   N   0   no    4.6941   -1.9073   21   bmse001183   BMET001183    
     H41   H   N   0   no    4.1982   0.9471    22   bmse001183   BMET001183    
     H40   H   N   0   no    3.4      0.9563    23   bmse001183   BMET001183    
     H35   H   N   0   no    5.1551   -2.0323   24   bmse001183   BMET001183    
     H36   H   N   0   no    5.9521   -2.0323   25   bmse001183   BMET001183    
     H33   H   N   0   no    2.2767   -0.9721   26   bmse001183   BMET001183    
     H34   H   N   0   no    2.6785   -1.6619   27   bmse001183   BMET001183    
     H37   H   N   0   no    2.6785   0.5471    28   bmse001183   BMET001183    
     H38   H   N   0   no    2.2767   -0.1426   29   bmse001183   BMET001183    
     H27   H   N   0   no    5.3076   0.9426    30   bmse001183   BMET001183    
     H28   H   N   0   no    4.6876   1.5626    31   bmse001183   BMET001183    
     H21   H   N   0   no    4.0676   0.9426    32   bmse001183   BMET001183    
     H23   H   N   0   no    6.6317   -1.64     33   bmse001183   BMET001183    
     H22   H   N   0   no    7.0302   -0.9497   34   bmse001183   BMET001183    
     H30   H   N   0   no    3.7703   -2.7684   35   bmse001183   BMET001183    
     H31   H   N   0   no    4.6198   -2.9855   36   bmse001183   BMET001183    
     H24   H   N   0   no    4.837    -2.136    37   bmse001183   BMET001183    
     H26   H   N   0   no    4.9971   1.7879    38   bmse001183   BMET001183    
     H25   H   N   0   no    7.863    0.1333    39   bmse001183   BMET001183    
     H39   H   N   0   no    7.8758   1.799     40   bmse001183   BMET001183    
     H29   H   N   0   no    2.0      -3.0158   41   bmse001183   BMET001183    
     H32   H   N   0   no    6.9675   3.324     42   bmse001183   BMET001183    

   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Aromatic_flag
      _Chem_comp_bond.Stereo_config
      _Chem_comp_bond.Ordinal
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    ester      SING   O19   C15   no    N   1    bmse001183   BMET001183    
     2    covalent   SING   O19   H29   no    N   2    bmse001183   BMET001183    
     3    carbonyl   DOUB   O20   C15   no    N   3    bmse001183   BMET001183    
     4    covalent   SING   O18   C12   no    N   4    bmse001183   BMET001183    
     5    covalent   SING   O18   H32   no    N   5    bmse001183   BMET001183    
     6    covalent   SING   C14   C16   no    N   6    bmse001183   BMET001183    
     7    covalent   SING   C14   C17   no    N   7    bmse001183   BMET001183    
     8    covalent   SING   C14   C7    no    N   8    bmse001183   BMET001183    
     9    covalent   SING   C14   H42   no    N   9    bmse001183   BMET001183    
     10   covalent   SING   C16   C8    no    N   10   bmse001183   BMET001183    
     11   covalent   SING   C16   C13   no    N   11   bmse001183   BMET001183    
     12   covalent   SING   C16   C1    no    N   12   bmse001183   BMET001183    
     13   covalent   SING   C17   C9    no    N   13   bmse001183   BMET001183    
     14   covalent   SING   C17   C2    no    N   14   bmse001183   BMET001183    
     15   covalent   SING   C17   C15   no    N   15   bmse001183   BMET001183    
     16   covalent   SING   C8    C3    no    N   16   bmse001183   BMET001183    
     17   covalent   SING   C8    H41   no    N   17   bmse001183   BMET001183    
     18   covalent   SING   C8    H40   no    N   18   bmse001183   BMET001183    
     19   covalent   SING   C7    C5    no    N   19   bmse001183   BMET001183    
     20   covalent   SING   C7    H35   no    N   20   bmse001183   BMET001183    
     21   covalent   SING   C7    H36   no    N   21   bmse001183   BMET001183    
     22   covalent   SING   C9    C3    no    N   22   bmse001183   BMET001183    
     23   covalent   SING   C9    H33   no    N   23   bmse001183   BMET001183    
     24   covalent   SING   C9    H34   no    N   24   bmse001183   BMET001183    
     25   covalent   SING   C3    H37   no    N   25   bmse001183   BMET001183    
     26   covalent   SING   C3    H38   no    N   26   bmse001183   BMET001183    
     27   covalent   AROM   C13   C11   yes   N   27   bmse001183   BMET001183    
     28   covalent   AROM   C13   C10   yes   N   28   bmse001183   BMET001183    
     29   covalent   SING   C1    H27   no    N   29   bmse001183   BMET001183    
     30   covalent   SING   C1    H28   no    N   30   bmse001183   BMET001183    
     31   covalent   SING   C1    H21   no    N   31   bmse001183   BMET001183    
     32   covalent   SING   C5    C11   no    N   32   bmse001183   BMET001183    
     33   covalent   SING   C5    H23   no    N   33   bmse001183   BMET001183    
     34   covalent   SING   C5    H22   no    N   34   bmse001183   BMET001183    
     35   covalent   AROM   C11   C4    yes   N   35   bmse001183   BMET001183    
     36   covalent   SING   C2    H30   no    N   36   bmse001183   BMET001183    
     37   covalent   SING   C2    H31   no    N   37   bmse001183   BMET001183    
     38   covalent   SING   C2    H24   no    N   38   bmse001183   BMET001183    
     39   covalent   AROM   C10   C12   yes   N   39   bmse001183   BMET001183    
     40   covalent   SING   C10   H26   no    N   40   bmse001183   BMET001183    
     41   covalent   AROM   C4    C6    yes   N   41   bmse001183   BMET001183    
     42   covalent   SING   C4    H25   no    N   42   bmse001183   BMET001183    
     43   covalent   AROM   C12   C6    yes   N   43   bmse001183   BMET001183    
     44   covalent   SING   C6    H39   no    N   44   bmse001183   BMET001183    

   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_ID
      _Chem_comp_db_link.Comp_ID

     yes   MMCD      cq_05847   .     bmse001183   BMET001183    
     yes   PubChem   93017      cid   bmse001183   BMET001183    

   stop_

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

     1   $citation_pubchem   bmse001183   BMET001183    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse001183
   _Sample.ID            1
   _Sample.Type          solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Assembly_ID
      _Sample_component.Assembly_label
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.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   '6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid'   'natural abundance'   1   $assembly_1   1   $entity_1   solute      100     mM   Sigma-Aldrich   'Podocarpic acid'   '119792 Aldrich'   bmse001183   1    
     2   DMSO                                                                               .                     .   .             .   .           solvent     100.0   %    .               .                   .                  bmse001183   1    
     3   TMS                                                                                .                     .   .             .   .           reference   0.05    %    .               .                   .                  bmse001183   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      bmse001183
   _Sample_condition_list.ID            1

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

     pressure      1     .     atm   bmse001183   1    
     temperature   298   0.1   K     bmse001183   1    

   stop_

save_

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

save_software_topspin
   _Software.Sf_category   software
   _Software.Sf_framecode  software_topspin
   _Software.Entry_ID      bmse001183
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

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

     'Bruker Biospin'   http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html   bmse001183   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     collection        bmse001183   1    
     'data analysis'   bmse001183   1    
     'peak picking'    bmse001183   1    
     processing        bmse001183   1    

   stop_

save_

save_software_nmrbot
   _Software.Sf_category   software
   _Software.Sf_framecode  software_nmrbot
   _Software.Entry_ID      bmse001183
   _Software.ID            2
   _Software.Name          NMRbot
   _Software.Version       20140226

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

     NMRFAM   http://www.nmrfam.wisc.edu/software/nmrbot/   bmse001183   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     collection   bmse001183   2    

   stop_

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

     2   $citation_nmrbot   bmse001183   2    

   stop_

save_

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

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

save_kerry
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    kerry
   _NMR_spectrometer.Entry_ID        bmse001183
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Details         'equipped with SampleJet automated sample changer'
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           'Avance III'
   _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      bmse001183
   _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   $kerry   bmse001183   1    
     2    '2D 1H-1H TOCSY'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001183   1    
     3    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001183   1    
     4    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001183   1    
     5    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001183   1    
     6    '2D 1H-13C HSQC'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001183   1    
     7    '2D 1H-13C HSQC SW small'     yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001183   1    
     8    '2D 1H-13C HMBC'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001183   1    
     9    '2D 1H-1H COSY'               yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001183   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001183   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    1D_1H                             text/directory   nmr/set01                                     'NMR experiment directory'   bmse001183   1    
     1    1D_1H.xml                         text/xml         nmr/set01/transitions/1D_1H                   'TopSpin peak list'          bmse001183   1    
     1    1D_1H_0.png                       image/png        nmr/set01/spectra/1D_1H                       'Spectral image'             bmse001183   1    
     2    2D_1H-1H_TOCSY                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001183   1    
     2    2D_1H-1H_TOCSY_0.png              image/png        nmr/set01/spectra/2D_1H-1H_TOCSY              'Spectral image'             bmse001183   1    
     3    1D_13C                            text/directory   nmr/set01                                     'NMR experiment directory'   bmse001183   1    
     3    1D_13C.xml                        text/xml         nmr/set01/transitions/1D_13C                  'TopSpin peak list'          bmse001183   1    
     3    1D_13C_0.png                      image/png        nmr/set01/spectra/1D_13C                      'Spectral image'             bmse001183   1    
     4    1D_DEPT90                         text/directory   nmr/set01                                     'NMR experiment directory'   bmse001183   1    
     4    1D_DEPT90.xml                     text/xml         nmr/set01/transitions/1D_DEPT90               'TopSpin peak list'          bmse001183   1    
     4    1D_DEPT90_0.png                   image/png        nmr/set01/spectra/1D_DEPT90                   'Spectral image'             bmse001183   1    
     5    1D_DEPT135                        text/directory   nmr/set01                                     'NMR experiment directory'   bmse001183   1    
     5    1D_DEPT135.xml                    text/xml         nmr/set01/transitions/1D_DEPT135              'TopSpin peak list'          bmse001183   1    
     5    1D_DEPT135_0.png                  image/png        nmr/set01/spectra/1D_DEPT135                  'Spectral image'             bmse001183   1    
     6    2D_1H-13C_HSQC                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001183   1    
     6    2D_1H-13C_HSQC.xml                text/xml         nmr/set01/transitions/2D_1H-13C_HSQC          'TopSpin peak list'          bmse001183   1    
     6    2D_1H-13C_HSQC_0.png              image/png        nmr/set01/spectra/2D_1H-13C_HSQC              'Spectral image'             bmse001183   1    
     7    2D_1H-13C_HSQC_SW_small           text/directory   nmr/set01                                     'NMR experiment directory'   bmse001183   1    
     8    2D_1H-13C_HMBC                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001183   1    
     8    2D_1H-13C_HMBC_0.png              image/png        nmr/set01/spectra/2D_1H-13C_HMBC              'Spectral image'             bmse001183   1    
     9    2D_1H-1H_COSY                     text/directory   nmr/set01                                     'NMR experiment directory'   bmse001183   1    
     9    2D_1H-1H_COSY_0.png               image/png        nmr/set01/spectra/2D_1H-1H_COSY               'Spectral image'             bmse001183   1    
     10   2D_1H-13C_HSQC-TOCSY-ADIA         text/directory   nmr/set01                                     'NMR experiment directory'   bmse001183   1    
     10   2D_1H-13C_HSQC-TOCSY-ADIA_0.png   image/png        nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA   'Spectral image'             bmse001183   1    

   stop_

save_

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

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

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

save_chem_shift_ref_set01
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_ref_set01
   _Chem_shift_reference.Entry_ID      bmse001183
   _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

     C   13   TMS   'methyl carbons'   ppm   0.0   internal   direct   1.0   bmse001183   1    
     H   1    TMS   'methyl protons'   ppm   0.0   internal   direct   1.0   bmse001183   1    

   stop_

save_

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

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

save_chem_shift_set01
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 chem_shift_set01
   _Assigned_chem_shift_list.Entry_ID                     bmse001183
   _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_ref_set01

   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   bmse001183   1    
     2    '2D 1H-1H TOCSY'              1   $sample_1   bmse001183   1    
     3    '1D 13C'                      1   $sample_1   bmse001183   1    
     4    '1D DEPT90'                   1   $sample_1   bmse001183   1    
     5    '1D DEPT135'                  1   $sample_1   bmse001183   1    
     6    '2D 1H-13C HSQC'              1   $sample_1   bmse001183   1    
     8    '2D 1H-13C HMBC'              1   $sample_1   bmse001183   1    
     9    '2D 1H-1H COSY'               1   $sample_1   bmse001183   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   bmse001183   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_topspin   bmse001183   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_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.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    4    1   1   1   BMET001183   C14   C   13   51.7696    1   bmse001183   1    
     2    5    1   1   1   BMET001183   C16   C   13   37.9656    1   bmse001183   1    
     3    6    1   1   1   BMET001183   C17   C   13   42.8981    1   bmse001183   1    
     4    7    1   1   1   BMET001183   C8    C   13   38.9326    1   bmse001183   1    
     5    8    1   1   1   BMET001183   C7    C   13   20.851     1   bmse001183   1    
     6    9    1   1   1   BMET001183   C9    C   13   36.9747    1   bmse001183   1    
     7    10   1   1   1   BMET001183   C3    C   13   19.6019    1   bmse001183   1    
     8    11   1   1   1   BMET001183   C13   C   13   148.7337   1   bmse001183   1    
     9    12   1   1   1   BMET001183   C1    C   13   22.9265    1   bmse001183   1    
     10   13   1   1   1   BMET001183   C5    C   13   30.5586    1   bmse001183   1    
     11   14   1   1   1   BMET001183   C11   C   13   124.946    1   bmse001183   1    
     12   15   1   1   1   BMET001183   C2    C   13   28.2549    1   bmse001183   1    
     13   16   1   1   1   BMET001183   C15   C   13   178.4842   1   bmse001183   1    
     14   17   1   1   1   BMET001183   C10   C   13   111.4368   1   bmse001183   1    
     15   18   1   1   1   BMET001183   C4    C   13   129.424    1   bmse001183   1    
     16   19   1   1   1   BMET001183   C12   C   13   155.0152   1   bmse001183   1    
     17   20   1   1   1   BMET001183   C6    C   13   112.8792   1   bmse001183   1    
     18   21   1   1   1   BMET001183   H42   H   1    1.4405     1   bmse001183   1    
     19   22   1   1   1   BMET001183   H41   H   1    1.2614     2   bmse001183   1    
     20   23   1   1   1   BMET001183   H40   H   1    2.1308     2   bmse001183   1    
     21   24   1   1   1   BMET001183   H35   H   1    1.8507     2   bmse001183   1    
     22   25   1   1   1   BMET001183   H36   H   1    2.0615     2   bmse001183   1    
     23   26   1   1   1   BMET001183   H33   H   1    1.0241     2   bmse001183   1    
     24   27   1   1   1   BMET001183   H34   H   1    2.0882     2   bmse001183   1    
     25   28   1   1   1   BMET001183   H37   H   1    1.5212     2   bmse001183   1    
     26   29   1   1   1   BMET001183   H38   H   1    1.9159     2   bmse001183   1    
     27   30   1   1   1   BMET001183   H27   H   1    1.0307     1   bmse001183   1    
     28   31   1   1   1   BMET001183   H28   H   1    1.0307     1   bmse001183   1    
     29   32   1   1   1   BMET001183   H21   H   1    1.0307     1   bmse001183   1    
     30   33   1   1   1   BMET001183   H23   H   1    2.6056     2   bmse001183   1    
     31   34   1   1   1   BMET001183   H22   H   1    2.709      2   bmse001183   1    
     32   35   1   1   1   BMET001183   H30   H   1    1.2032     1   bmse001183   1    
     33   36   1   1   1   BMET001183   H31   H   1    1.2032     1   bmse001183   1    
     34   37   1   1   1   BMET001183   H24   H   1    1.2032     1   bmse001183   1    
     35   38   1   1   1   BMET001183   H26   H   1    6.638      1   bmse001183   1    
     36   39   1   1   1   BMET001183   H25   H   1    6.7825     1   bmse001183   1    
     37   40   1   1   1   BMET001183   H39   H   1    6.4793     1   bmse001183   1    

   stop_

save_

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

save_spectral_peaks_1D_1H_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_1H_set01
   _Spectral_peak_list.Entry_ID                       bmse001183
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  1
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 1H'

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

     1   H   1   'Full H'   16.03   ppm   bmse001183   1    

   stop_

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

     1   $software_topspin   bmse001183   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001183   1    
     2    bmse001183   1    
     3    bmse001183   1    
     4    bmse001183   1    
     5    bmse001183   1    
     6    bmse001183   1    
     7    bmse001183   1    
     8    bmse001183   1    
     9    bmse001183   1    
     10   bmse001183   1    
     11   bmse001183   1    
     12   bmse001183   1    
     13   bmse001183   1    
     14   bmse001183   1    
     15   bmse001183   1    
     16   bmse001183   1    
     17   bmse001183   1    
     18   bmse001183   1    
     19   bmse001183   1    
     20   bmse001183   1    
     21   bmse001183   1    
     22   bmse001183   1    
     23   bmse001183   1    
     24   bmse001183   1    
     25   bmse001183   1    
     26   bmse001183   1    
     27   bmse001183   1    
     28   bmse001183   1    
     29   bmse001183   1    
     30   bmse001183   1    
     31   bmse001183   1    
     32   bmse001183   1    
     33   bmse001183   1    
     34   bmse001183   1    
     35   bmse001183   1    
     36   bmse001183   1    
     37   bmse001183   1    
     38   bmse001183   1    
     39   bmse001183   1    
     40   bmse001183   1    
     41   bmse001183   1    
     42   bmse001183   1    
     43   bmse001183   1    
     44   bmse001183   1    
     45   bmse001183   1    
     46   bmse001183   1    
     47   bmse001183   1    
     48   bmse001183   1    
     49   bmse001183   1    
     50   bmse001183   1    
     51   bmse001183   1    
     52   bmse001183   1    
     53   bmse001183   1    
     54   bmse001183   1    
     55   bmse001183   1    
     56   bmse001183   1    
     57   bmse001183   1    
     58   bmse001183   1    
     59   bmse001183   1    
     60   bmse001183   1    
     61   bmse001183   1    
     62   bmse001183   1    
     63   bmse001183   1    
     64   bmse001183   1    
     65   bmse001183   1    
     66   bmse001183   1    
     67   bmse001183   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    0.53    'relative height'   bmse001183   1    
     2    0.69    'relative height'   bmse001183   1    
     3    2.49    'relative height'   bmse001183   1    
     4    2.75    'relative height'   bmse001183   1    
     5    3.08    'relative height'   bmse001183   1    
     6    3.21    'relative height'   bmse001183   1    
     7    2.00    'relative height'   bmse001183   1    
     8    1.84    'relative height'   bmse001183   1    
     9    1.83    'relative height'   bmse001183   1    
     10   1.71    'relative height'   bmse001183   1    
     11   0.54    'relative height'   bmse001183   1    
     12   0.52    'relative height'   bmse001183   1    
     13   0.56    'relative height'   bmse001183   1    
     14   0.93    'relative height'   bmse001183   1    
     15   0.93    'relative height'   bmse001183   1    
     16   0.47    'relative height'   bmse001183   1    
     17   0.58    'relative height'   bmse001183   1    
     18   0.58    'relative height'   bmse001183   1    
     19   0.66    'relative height'   bmse001183   1    
     20   0.37    'relative height'   bmse001183   1    
     21   0.32    'relative height'   bmse001183   1    
     22   0.51    'relative height'   bmse001183   1    
     23   0.68    'relative height'   bmse001183   1    
     24   0.47    'relative height'   bmse001183   1    
     25   0.83    'relative height'   bmse001183   1    
     26   1.23    'relative height'   bmse001183   1    
     27   1.26    'relative height'   bmse001183   1    
     28   1.10    'relative height'   bmse001183   1    
     29   0.62    'relative height'   bmse001183   1    
     30   0.78    'relative height'   bmse001183   1    
     31   0.67    'relative height'   bmse001183   1    
     32   0.20    'relative height'   bmse001183   1    
     33   0.40    'relative height'   bmse001183   1    
     34   0.63    'relative height'   bmse001183   1    
     35   0.38    'relative height'   bmse001183   1    
     36   0.48    'relative height'   bmse001183   1    
     37   0.74    'relative height'   bmse001183   1    
     38   0.62    'relative height'   bmse001183   1    
     39   0.40    'relative height'   bmse001183   1    
     40   0.77    'relative height'   bmse001183   1    
     41   0.68    'relative height'   bmse001183   1    
     42   0.65    'relative height'   bmse001183   1    
     43   0.61    'relative height'   bmse001183   1    
     44   0.28    'relative height'   bmse001183   1    
     45   0.22    'relative height'   bmse001183   1    
     46   0.73    'relative height'   bmse001183   1    
     47   0.57    'relative height'   bmse001183   1    
     48   0.37    'relative height'   bmse001183   1    
     49   0.63    'relative height'   bmse001183   1    
     50   1.53    'relative height'   bmse001183   1    
     51   1.41    'relative height'   bmse001183   1    
     52   0.08    'relative height'   bmse001183   1    
     53   0.44    'relative height'   bmse001183   1    
     54   0.48    'relative height'   bmse001183   1    
     55   0.84    'relative height'   bmse001183   1    
     56   0.79    'relative height'   bmse001183   1    
     57   0.47    'relative height'   bmse001183   1    
     58   0.41    'relative height'   bmse001183   1    
     59   14.39   'relative height'   bmse001183   1    
     60   0.09    'relative height'   bmse001183   1    
     61   0.11    'relative height'   bmse001183   1    
     62   0.50    'relative height'   bmse001183   1    
     63   0.65    'relative height'   bmse001183   1    
     64   15.00   'relative height'   bmse001183   1    
     65   1.23    'relative height'   bmse001183   1    
     66   0.54    'relative height'   bmse001183   1    
     67   0.42    'relative height'   bmse001183   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   12.0988   bmse001183   1    
     2    1   8.9560    bmse001183   1    
     3    1   6.7915    bmse001183   1    
     4    1   6.7749    bmse001183   1    
     5    1   6.6381    bmse001183   1    
     6    1   6.6332    bmse001183   1    
     7    1   6.4914    bmse001183   1    
     8    1   6.4865    bmse001183   1    
     9    1   6.4750    bmse001183   1    
     10   1   6.4701    bmse001183   1    
     11   1   3.3766    bmse001183   1    
     12   1   2.7368    bmse001183   1    
     13   1   2.7285    bmse001183   1    
     14   1   2.7054    bmse001183   1    
     15   1   2.6957    bmse001183   1    
     16   1   2.6357    bmse001183   1    
     17   1   2.6238    bmse001183   1    
     18   1   2.6102    bmse001183   1    
     19   1   2.5982    bmse001183   1    
     20   1   2.5777    bmse001183   1    
     21   1   2.5658    bmse001183   1    
     22   1   2.5106    bmse001183   1    
     23   1   2.5071    bmse001183   1    
     24   1   2.5035    bmse001183   1    
     25   1   2.1426    bmse001183   1    
     26   1   2.1159    bmse001183   1    
     27   1   2.1092    bmse001183   1    
     28   1   2.0804    bmse001183   1    
     29   1   2.0634    bmse001183   1    
     30   1   2.0477    bmse001183   1    
     31   1   2.0363    bmse001183   1    
     32   1   1.9567    bmse001183   1    
     33   1   1.9360    bmse001183   1    
     34   1   1.9292    bmse001183   1    
     35   1   1.9222    bmse001183   1    
     36   1   1.9086    bmse001183   1    
     37   1   1.9015    bmse001183   1    
     38   1   1.8953    bmse001183   1    
     39   1   1.8845    bmse001183   1    
     40   1   1.8699    bmse001183   1    
     41   1   1.8594    bmse001183   1    
     42   1   1.8436    bmse001183   1    
     43   1   1.8333    bmse001183   1    
     44   1   1.8181    bmse001183   1    
     45   1   1.8072    bmse001183   1    
     46   1   1.5347    bmse001183   1    
     47   1   1.5286    bmse001183   1    
     48   1   1.5208    bmse001183   1    
     49   1   1.5070    bmse001183   1    
     50   1   1.4507    bmse001183   1    
     51   1   1.4285    bmse001183   1    
     52   1   1.3281    bmse001183   1    
     53   1   1.2909    bmse001183   1    
     54   1   1.2833    bmse001183   1    
     55   1   1.2644    bmse001183   1    
     56   1   1.2567    bmse001183   1    
     57   1   1.2379    bmse001183   1    
     58   1   1.2303    bmse001183   1    
     59   1   1.2022    bmse001183   1    
     60   1   1.1542    bmse001183   1    
     61   1   1.0726    bmse001183   1    
     62   1   1.0548    bmse001183   1    
     63   1   1.0466    bmse001183   1    
     64   1   1.0301    bmse001183   1    
     65   1   1.0204    bmse001183   1    
     66   1   1.0015    bmse001183   1    
     67   1   0.9935    bmse001183   1    

   stop_

save_

save_spectral_peaks_1D_13C_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_13C_set01
   _Spectral_peak_list.Entry_ID                       bmse001183
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   248.61   ppm   bmse001183   3    

   stop_

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

     1   $software_topspin   bmse001183   3    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001183   3    
     2    bmse001183   3    
     3    bmse001183   3    
     4    bmse001183   3    
     5    bmse001183   3    
     6    bmse001183   3    
     7    bmse001183   3    
     8    bmse001183   3    
     9    bmse001183   3    
     10   bmse001183   3    
     11   bmse001183   3    
     12   bmse001183   3    
     13   bmse001183   3    
     14   bmse001183   3    
     15   bmse001183   3    
     16   bmse001183   3    
     17   bmse001183   3    

   stop_

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

     1    1.53   'relative height'   bmse001183   3    
     2    1.61   'relative height'   bmse001183   3    
     3    1.05   'relative height'   bmse001183   3    
     4    1.30   'relative height'   bmse001183   3    
     5    1.16   'relative height'   bmse001183   3    
     6    1.11   'relative height'   bmse001183   3    
     7    1.37   'relative height'   bmse001183   3    
     8    1.55   'relative height'   bmse001183   3    
     9    2.74   'relative height'   bmse001183   3    
     10   1.12   'relative height'   bmse001183   3    
     11   2.71   'relative height'   bmse001183   3    
     12   0.97   'relative height'   bmse001183   3    
     13   1.17   'relative height'   bmse001183   3    
     14   1.78   'relative height'   bmse001183   3    
     15   2.45   'relative height'   bmse001183   3    
     16   1.07   'relative height'   bmse001183   3    
     17   1.10   'relative height'   bmse001183   3    

   stop_

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

     1    1   178.4842   bmse001183   3    
     2    1   155.0152   bmse001183   3    
     3    1   148.7337   bmse001183   3    
     4    1   129.4240   bmse001183   3    
     5    1   124.9460   bmse001183   3    
     6    1   112.8792   bmse001183   3    
     7    1   111.4368   bmse001183   3    
     8    1   51.7696    bmse001183   3    
     9    1   42.8981    bmse001183   3    
     10   1   38.9326    bmse001183   3    
     11   1   37.9656    bmse001183   3    
     12   1   36.9747    bmse001183   3    
     13   1   30.5586    bmse001183   3    
     14   1   28.2549    bmse001183   3    
     15   1   22.9265    bmse001183   3    
     16   1   20.8510    bmse001183   3    
     17   1   19.6019    bmse001183   3    

   stop_

   loop_
      _Assigned_spectral_transition.Spectral_transition_ID
      _Assigned_spectral_transition.Spectral_dim_ID
      _Assigned_spectral_transition.Assembly_atom_ID
      _Assigned_spectral_transition.Val
      _Assigned_spectral_transition.Assigned_chem_shift_list_ID
      _Assigned_spectral_transition.Atom_chem_shift_ID
      _Assigned_spectral_transition.Entity_assembly_ID
      _Assigned_spectral_transition.Entity_ID
      _Assigned_spectral_transition.Comp_index_ID
      _Assigned_spectral_transition.Comp_ID
      _Assigned_spectral_transition.Atom_ID
      _Assigned_spectral_transition.Entry_ID
      _Assigned_spectral_transition.Spectral_peak_list_ID

     1    1   16   178.4842   1   13   1   1   1   BMET001183   C15   bmse001183   3    
     10   1   7    38.9326    1   4    1   1   1   BMET001183   C8    bmse001183   3    
     11   1   5    37.9656    1   2    1   1   1   BMET001183   C16   bmse001183   3    
     12   1   9    36.9747    1   6    1   1   1   BMET001183   C9    bmse001183   3    
     13   1   13   30.5586    1   10   1   1   1   BMET001183   C5    bmse001183   3    
     14   1   15   28.2549    1   12   1   1   1   BMET001183   C2    bmse001183   3    
     15   1   12   22.9265    1   9    1   1   1   BMET001183   C1    bmse001183   3    
     16   1   8    20.8510    1   5    1   1   1   BMET001183   C7    bmse001183   3    
     17   1   10   19.6019    1   7    1   1   1   BMET001183   C3    bmse001183   3    
     2    1   19   155.0152   1   16   1   1   1   BMET001183   C12   bmse001183   3    
     3    1   11   148.7337   1   8    1   1   1   BMET001183   C13   bmse001183   3    
     4    1   18   129.4240   1   15   1   1   1   BMET001183   C4    bmse001183   3    
     5    1   14   124.9460   1   11   1   1   1   BMET001183   C11   bmse001183   3    
     6    1   20   112.8792   1   17   1   1   1   BMET001183   C6    bmse001183   3    
     7    1   17   111.4368   1   14   1   1   1   BMET001183   C10   bmse001183   3    
     8    1   4    51.7696    1   1    1   1   1   BMET001183   C14   bmse001183   3    
     9    1   6    42.8981    1   3    1   1   1   BMET001183   C17   bmse001183   3    

   stop_

save_

save_spectral_peaks_1D_DEPT90_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_DEPT90_set01
   _Spectral_peak_list.Entry_ID                       bmse001183
   _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                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   236.77   ppm   bmse001183   4    

   stop_

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

     1   $software_topspin   bmse001183   4    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse001183   4    
     2   bmse001183   4    
     3   bmse001183   4    
     4   bmse001183   4    

   stop_

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

     1   14.07   'relative height'   bmse001183   4    
     2   12.35   'relative height'   bmse001183   4    
     3   12.61   'relative height'   bmse001183   4    
     4   15.00   'relative height'   bmse001183   4    

   stop_

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

     1   1   129.4107   bmse001183   4    
     2   1   112.8630   bmse001183   4    
     3   1   111.4196   bmse001183   4    
     4   1   51.7552    bmse001183   4    

   stop_

save_

save_spectral_peaks_1D_DEPT135_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_DEPT135_set01
   _Spectral_peak_list.Entry_ID                       bmse001183
   _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                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   236.77   ppm   bmse001183   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_topspin   bmse001183   5    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001183   5    
     2    bmse001183   5    
     3    bmse001183   5    
     4    bmse001183   5    
     5    bmse001183   5    
     6    bmse001183   5    
     7    bmse001183   5    
     8    bmse001183   5    
     9    bmse001183   5    
     10   bmse001183   5    
     11   bmse001183   5    

   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    8.60    'relative height'   bmse001183   5    
     2    7.66    'relative height'   bmse001183   5    
     3    7.81    'relative height'   bmse001183   5    
     4    9.06    'relative height'   bmse001183   5    
     5    -6.77   'relative height'   bmse001183   5    
     6    -6.77   'relative height'   bmse001183   5    
     7    -7.72   'relative height'   bmse001183   5    
     8    15.00   'relative height'   bmse001183   5    
     9    13.89   'relative height'   bmse001183   5    
     10   -7.08   'relative height'   bmse001183   5    
     11   -7.15   'relative height'   bmse001183   5    

   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   129.4262   bmse001183   5    
     2    1   112.8785   bmse001183   5    
     3    1   111.4351   bmse001183   5    
     4    1   51.7707    bmse001183   5    
     5    1   38.9319    bmse001183   5    
     6    1   36.9741    bmse001183   5    
     7    1   30.5573    bmse001183   5    
     8    1   28.2557    bmse001183   5    
     9    1   22.9243    bmse001183   5    
     10   1   20.8504    bmse001183   5    
     11   1   19.5999    bmse001183   5    

   stop_

save_

save_spectral_peaks_2D_1H_13C_HSQC_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_2D_1H_13C_HSQC_set01
   _Spectral_peak_list.Entry_ID                       bmse001183
   _Spectral_peak_list.ID                             6
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                '2D 1H-13C HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2
   _Spectral_peak_list.Details                        'F1: 13C, F2: 1H'

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

     1   C   13   'Full C'   165.64   ppm   bmse001183   6    
     2   H   1    'Full H'   12.99    ppm   bmse001183   6    

   stop_

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

     1   $software_topspin   bmse001183   6    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001183   6    
     2    bmse001183   6    
     3    bmse001183   6    
     4    bmse001183   6    
     5    bmse001183   6    
     6    bmse001183   6    
     7    bmse001183   6    
     8    bmse001183   6    
     9    bmse001183   6    
     10   bmse001183   6    
     11   bmse001183   6    
     12   bmse001183   6    
     13   bmse001183   6    
     14   bmse001183   6    
     15   bmse001183   6    
     16   bmse001183   6    

   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    192079.60   'absolute height'   bmse001183   6    
     2    199216.34   'absolute height'   bmse001183   6    
     3    163054.09   'absolute height'   bmse001183   6    
     4    143327.27   'absolute height'   bmse001183   6    
     5    73324.02    'absolute height'   bmse001183   6    
     6    66653.29    'absolute height'   bmse001183   6    
     7    89038.58    'absolute height'   bmse001183   6    
     8    87884.05    'absolute height'   bmse001183   6    
     9    74783.43    'absolute height'   bmse001183   6    
     10   93361.90    'absolute height'   bmse001183   6    
     11   471877.48   'absolute height'   bmse001183   6    
     12   344931.87   'absolute height'   bmse001183   6    
     13   92141.19    'absolute height'   bmse001183   6    
     14   63143.60    'absolute height'   bmse001183   6    
     15   48602.20    'absolute height'   bmse001183   6    
     16   78497.44    'absolute height'   bmse001183   6    

   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   129.5310   bmse001183   6    
     1    2   6.7825     bmse001183   6    
     2    1   112.8684   bmse001183   6    
     2    2   6.4793     bmse001183   6    
     3    1   111.5186   bmse001183   6    
     3    2   6.6380     bmse001183   6    
     4    1   51.7487    bmse001183   6    
     4    2   1.4405     bmse001183   6    
     5    1   38.8972    bmse001183   6    
     5    2   1.2614     bmse001183   6    
     6    1   36.9259    bmse001183   6    
     6    2   1.0241     bmse001183   6    
     7    1   38.8796    bmse001183   6    
     7    2   2.1308     bmse001183   6    
     8    1   36.9259    bmse001183   6    
     8    2   2.0882     bmse001183   6    
     9    1   30.6367    bmse001183   6    
     9    2   2.6056     bmse001183   6    
     10   1   30.6367    bmse001183   6    
     10   2   2.7090     bmse001183   6    
     11   1   28.2547    bmse001183   6    
     11   2   1.2032     bmse001183   6    
     12   1   22.9159    bmse001183   6    
     12   2   1.0307     bmse001183   6    
     13   1   20.9446    bmse001183   6    
     13   2   2.0615     bmse001183   6    
     14   1   20.9036    bmse001183   6    
     14   2   1.8507     bmse001183   6    
     15   1   19.5483    bmse001183   6    
     15   2   1.9159     bmse001183   6    
     16   1   19.5073    bmse001183   6    
     16   2   1.5212     bmse001183   6    

   stop_

save_