data_bmse000665 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000665 _Entry.Title trans_dehydroandrosterone _Entry.Version_type update _Entry.Submission_date 2009-12-02 _Entry.Accession_date 2009-12-02 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-12-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name trans_dehydroandrosterone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000665 2 Mark Anderson E. ? bmse000665 3 John Markley L. ? bmse000665 4 Ravi Rapolu ? ? bmse000665 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 bmse000665 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000665 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 33 bmse000665 "1H chemical shifts" 93 bmse000665 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-12-02 2009-12-02 original BMRB "Original spectra from MMC" bmse000665 2 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000665 3 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000665 4 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000665 5 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000665 6 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000665 7 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000665 8 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000665 9 2012-05-25 2012-05-25 update BMRB "Updating transitions; fixed peak description" bmse000665 10 2012-06-05 2012-06-05 update BMRB "removed existing assignments, existing spectral peaks" bmse000665 11 2012-06-05 2012-06-05 update BMRB "Updating transitions; fixed peak description" bmse000665 12 2012-06-14 2012-06-14 update BMRB "removed existing assignments, existing spectral peaks" bmse000665 13 2012-06-14 2012-06-14 update BMRB "Updating transitions; fixed peak description" bmse000665 14 2012-06-19 2012-06-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000665 15 2012-06-19 2012-06-19 update BMRB "Updating transitions; fixed peak description" bmse000665 16 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000665 17 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677803 to database loop" bmse000665 18 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000665 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000665 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000665 1 2 T. Barrett T. ? ? bmse000665 1 3 D. Benson D. A. ? bmse000665 1 4 S. Bryant S. H. ? bmse000665 1 5 K. Canese K. ? ? bmse000665 1 6 V. Chetvenin V. ? ? bmse000665 1 7 D. Church D. M. ? bmse000665 1 8 M. DiCuccio M. ? ? bmse000665 1 9 R. Edgar R. ? ? bmse000665 1 10 S. Federhen S. ? ? bmse000665 1 11 L. Geer L. Y. ? bmse000665 1 12 W. Helmberg W. ? ? bmse000665 1 13 Y. Kapustin Y. ? ? bmse000665 1 14 D. Kenton D. L. ? bmse000665 1 15 O. Khovayko O. ? ? bmse000665 1 16 D. Lipman D. J. ? bmse000665 1 17 T. Madden T. L. ? bmse000665 1 18 D. Maglott D. R. ? bmse000665 1 19 J. Ostell J. ? ? bmse000665 1 20 K. Pruitt K. D. ? bmse000665 1 21 G. Schuler G. D. ? bmse000665 1 22 L. Schriml L. M. ? bmse000665 1 23 E. Sequeira E. ? ? bmse000665 1 24 S. Sherry S. T. ? bmse000665 1 25 K. Sirotkin K. ? ? bmse000665 1 26 A. Souvorov A. ? ? bmse000665 1 27 G. Starchenko G. ? ? bmse000665 1 28 T. Suzek T. O. ? bmse000665 1 29 R. Tatusov R. ? ? bmse000665 1 30 T. Tatusova T. A. ? bmse000665 1 31 L. Bagner L. ? ? bmse000665 1 32 E. Yaschenko E. ? ? bmse000665 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000665 _Assembly.ID 1 _Assembly.Name trans_dehydroandrosterone _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 trans_dehydroandrosterone 1 $trans_dehydroandrosterone yes native no no ? ? ? bmse000665 1 stop_ save_ save_trans_dehydroandrosterone _Entity.Sf_category entity _Entity.Sf_framecode trans_dehydroandrosterone _Entity.Entry_ID bmse000665 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name trans_dehydroandrosterone _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 bmse000665 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000665 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $trans_dehydroandrosterone . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000665 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000665 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $trans_dehydroandrosterone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000665 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000665 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name trans_dehydroandrosterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000665 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H28 O2' _Chem_comp.Formula_weight 288.42442 _Chem_comp.Formula_mono_iso_wt_nat 288.208930143 _Chem_comp.Formula_mono_iso_wt_13C 307.2726720612 _Chem_comp.Formula_mono_iso_wt_15N 288.208930143 _Chem_comp.Formula_mono_iso_wt_13C_15N 307.2726720612 _Chem_comp.Image_file_name standards/trans_dehydroandrosterone/lit/5881.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/trans_dehydroandrosterone/lit/5881.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Prasterone synonym bmse000665 1 3beta-Hydroxyandrost-5-en-17-one synonym bmse000665 1 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE synonym bmse000665 1 3beta-Hydroxy-5-androsten-17-one synonym bmse000665 1 DEHYDROEPIANDROSTERONE synonym bmse000665 1 Dehydroisoandrosterone synonym bmse000665 1 DHEA synonym bmse000665 1 5-Androsten-3beta-ol-17-one synonym bmse000665 1 DHA synonym bmse000665 1 AND synonym bmse000665 1 trans-Dehydroandrosterone synonym bmse000665 1 Dehydroepiandrosterone synonym bmse000665 1 3beta-hydroxyandrost-5-en-17-one synonym bmse000665 1 (3beta)-3-hydroxyandrost-5-en-17-one synonym bmse000665 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 ; (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_NAME bmse000665 1 ; (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000665 1 ; (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000665 1 ; (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_CAS_NAME bmse000665 1 ; (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000665 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C bmse000665 1 isomeric C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C bmse000665 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 9.1857 2.1767 bmse000665 1 O2 O ? ? ? ? 2.5357 -2.1309 bmse000665 1 C3 C ? ? ? ? 6.1968 -0.0785 bmse000665 1 C4 C ? ? ? ? 7.0628 -0.5785 bmse000665 1 C5 C ? ? ? ? 7.9288 -0.0785 bmse000665 1 C6 C ? ? ? ? 7.9288 0.9215 bmse000665 1 C7 C ? ? ? ? 5.2868 -0.5854 bmse000665 1 C8 C ? ? ? ? 6.1968 0.9215 bmse000665 1 C9 C ? ? ? ? 7.0628 1.4215 bmse000665 1 C10 C ? ? ? ? 8.8750 -0.3833 bmse000665 1 C11 C ? ? ? ? 7.0789 -1.6201 bmse000665 1 C12 C ? ? ? ? 5.2787 -1.6270 bmse000665 1 C13 C ? ? ? ? 4.3599 -0.0213 bmse000665 1 C14 C ? ? ? ? 8.8750 1.2262 bmse000665 1 C15 C ? ? ? ? 9.4587 0.4215 bmse000665 1 C16 C ? ? ? ? 6.1808 -2.1478 bmse000665 1 C17 C ? ? ? ? 7.9288 1.9215 bmse000665 1 C18 C ? ? ? ? 5.2945 0.4146 bmse000665 1 C19 C ? ? ? ? 4.3433 -2.1767 bmse000665 1 C20 C ? ? ? ? 3.4121 -0.5493 bmse000665 1 C21 C ? ? ? ? 3.4037 -1.6342 bmse000665 1 H22 H ? ? ? ? 6.9329 0.3465 bmse000665 1 H23 H ? ? ? ? 7.8022 -0.9979 bmse000665 1 H24 H ? ? ? ? 8.0188 -0.9238 bmse000665 1 H25 H ? ? ? ? 5.9847 1.5041 bmse000665 1 H26 H ? ? ? ? 5.5862 0.8138 bmse000665 1 H27 H ? ? ? ? 7.4613 1.8964 bmse000665 1 H28 H ? ? ? ? 6.6643 1.8964 bmse000665 1 H29 H ? ? ? ? 8.6240 -0.9502 bmse000665 1 H30 H ? ? ? ? 9.4124 -0.6925 bmse000665 1 H31 H ? ? ? ? 7.2969 -2.2005 bmse000665 1 H32 H ? ? ? ? 7.6880 -1.5046 bmse000665 1 H33 H ? ? ? ? 4.7681 0.4454 bmse000665 1 H34 H ? ? ? ? 3.9700 0.4607 bmse000665 1 H35 H ? ? ? ? 9.9195 0.0067 bmse000665 1 H36 H ? ? ? ? 9.9195 0.8362 bmse000665 1 H37 H ? ? ? ? 6.1832 -2.7678 bmse000665 1 H38 H ? ? ? ? 8.5488 1.9215 bmse000665 1 H39 H ? ? ? ? 7.9288 2.5415 bmse000665 1 H40 H ? ? ? ? 7.3088 1.9215 bmse000665 1 H41 H ? ? ? ? 5.9145 0.4098 bmse000665 1 H42 H ? ? ? ? 5.2993 1.0346 bmse000665 1 H43 H ? ? ? ? 4.6745 0.4194 bmse000665 1 H44 H ? ? ? ? 3.9460 -2.6527 bmse000665 1 H45 H ? ? ? ? 4.7443 -2.6496 bmse000665 1 H46 H ? ? ? ? 3.2075 0.0360 bmse000665 1 H47 H ? ? ? ? 2.8004 -0.6506 bmse000665 1 H48 H ? ? ? ? 2.8686 -1.3211 bmse000665 1 H49 H ? ? ? ? 2.0000 -1.8188 bmse000665 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000665 1 O2 O2 ? bmse000665 1 C3 C3 ? bmse000665 1 C4 C4 ? bmse000665 1 C5 C5 ? bmse000665 1 C6 C6 ? bmse000665 1 C7 C7 ? bmse000665 1 C8 C8 ? bmse000665 1 C9 C9 ? bmse000665 1 C10 C10 ? bmse000665 1 C11 C11 ? bmse000665 1 C12 C12 ? bmse000665 1 C13 C13 ? bmse000665 1 C14 C14 ? bmse000665 1 C15 C15 ? bmse000665 1 C16 C16 ? bmse000665 1 C17 C17 ? bmse000665 1 C18 C18 ? bmse000665 1 C19 C19 ? bmse000665 1 C20 C20 ? bmse000665 1 C21 C21 ? bmse000665 1 H22 H22 ? bmse000665 1 H23 H23 ? bmse000665 1 H24 H24 ? bmse000665 1 H25 H25 ? bmse000665 1 H26 H26 ? bmse000665 1 H27 H27 ? bmse000665 1 H28 H28 ? bmse000665 1 H29 H29 ? bmse000665 1 H30 H30 ? bmse000665 1 H31 H31 ? bmse000665 1 H32 H32 ? bmse000665 1 H33 H33 ? bmse000665 1 H34 H34 ? bmse000665 1 H35 H35 ? bmse000665 1 H36 H36 ? bmse000665 1 H37 H37 ? bmse000665 1 H38 H38 ? bmse000665 1 H39 H39 ? bmse000665 1 H40 H40 ? bmse000665 1 H41 H41 ? bmse000665 1 H42 H42 ? bmse000665 1 H43 H43 ? bmse000665 1 H44 H44 ? bmse000665 1 H45 H45 ? bmse000665 1 H46 H46 ? bmse000665 1 H47 H47 ? bmse000665 1 H48 H48 ? bmse000665 1 H49 H49 ? bmse000665 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O1 C14 ? bmse000665 1 2 covalent SING C21 O2 ? bmse000665 1 3 covalent SING O2 H49 ? bmse000665 1 4 covalent SING C3 C4 ? bmse000665 1 5 covalent SING C3 C7 ? bmse000665 1 6 covalent SING C3 C8 ? bmse000665 1 7 covalent SING C3 H22 ? bmse000665 1 8 covalent SING C4 C5 ? bmse000665 1 9 covalent SING C4 C11 ? bmse000665 1 10 covalent SING C4 H23 ? bmse000665 1 11 covalent SING C5 C6 ? bmse000665 1 12 covalent SING C5 C10 ? bmse000665 1 13 covalent SING C5 H24 ? bmse000665 1 14 covalent SING C6 C9 ? bmse000665 1 15 covalent SING C6 C14 ? bmse000665 1 16 covalent SING C6 C17 ? bmse000665 1 17 covalent SING C7 C12 ? bmse000665 1 18 covalent SING C7 C13 ? bmse000665 1 19 covalent SING C7 C18 ? bmse000665 1 20 covalent SING C8 C9 ? bmse000665 1 21 covalent SING C8 H25 ? bmse000665 1 22 covalent SING C8 H26 ? bmse000665 1 23 covalent SING C9 H27 ? bmse000665 1 24 covalent SING C9 H28 ? bmse000665 1 25 covalent SING C10 C15 ? bmse000665 1 26 covalent SING C10 H29 ? bmse000665 1 27 covalent SING C10 H30 ? bmse000665 1 28 covalent SING C11 C16 ? bmse000665 1 29 covalent SING C11 H31 ? bmse000665 1 30 covalent SING C11 H32 ? bmse000665 1 31 covalent DOUB C12 C16 ? bmse000665 1 32 covalent SING C12 C19 ? bmse000665 1 33 covalent SING C13 C20 ? bmse000665 1 34 covalent SING C13 H33 ? bmse000665 1 35 covalent SING C13 H34 ? bmse000665 1 36 covalent SING C14 C15 ? bmse000665 1 37 covalent SING C15 H35 ? bmse000665 1 38 covalent SING C15 H36 ? bmse000665 1 39 covalent SING C16 H37 ? bmse000665 1 40 covalent SING C17 H38 ? bmse000665 1 41 covalent SING C17 H39 ? bmse000665 1 42 covalent SING C17 H40 ? bmse000665 1 43 covalent SING C18 H41 ? bmse000665 1 44 covalent SING C18 H42 ? bmse000665 1 45 covalent SING C18 H43 ? bmse000665 1 46 covalent SING C19 C21 ? bmse000665 1 47 covalent SING C19 H44 ? bmse000665 1 48 covalent SING C19 H45 ? bmse000665 1 49 covalent SING C20 C21 ? bmse000665 1 50 covalent SING C20 H46 ? bmse000665 1 51 covalent SING C20 H47 ? bmse000665 1 52 covalent SING C21 H48 ? bmse000665 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677803 sid ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no PubChem 5881 cid ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no PubChem 24702275 sid ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no PubChem 24278369 sid ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no PubChem 4449 sid ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no PubChem 56313819 sid ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no PubChem 7885884 sid ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no PubChem 46387028 sid ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no PubChem 12146065 sid ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no PubChem 8145544 sid ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no "CAS Registry" 53-43-0 "registry number" ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no Sigma-Aldrich D4000_SIGMA ? ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no ChEBI CHEBI:28689 ? ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no "EPA DSSTox" 48799 ? ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no LipidMAPS LMST02020021 ? ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no ZINC ZINC03807917 ? ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no "NIH Clinical Collection" SAM001246922 ? ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no SMID AND ? ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no KEGG C01227 "compound ID" ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 yes MMCD cq_00842 ? ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 yes MDL MFCD00003613 ? ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 1 no PDB AND "Chemical Component" ? trans_dehydroandrosterone ? "matching entry" ? bmse000665 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 bmse000665 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000665 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 trans_dehydroandrosterone "natural abundance" 1 $trans_dehydroandrosterone ? Solute Saturated ? ? 1 ? Sigma trans_dehydroandrosterone n/a bmse000665 1 2 acetone "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000665 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000665 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000665 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse000665 1 temperature 298 ? K bmse000665 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000665 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000665 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000665 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000665 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000665 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000665 2 Processing bmse000665 2 "Data analysis" bmse000665 2 "Peak picking" bmse000665 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000665 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000665 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000665 3 Processing bmse000665 3 "Data analysis" bmse000665 3 "Peak picking" bmse000665 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000665 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000665 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000665 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000665 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000665 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000665 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000665 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000665 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000665 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000665 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/trans_dehydroandrosterone/nmr/bmse000665/1H/ "Time-domain (raw spectral data)" ? bmse000665 1 1 standards/trans_dehydroandrosterone/nmr/bmse000665/spectra_png/1H.png "Spectral image" ? bmse000665 1 2 standards/trans_dehydroandrosterone/nmr/bmse000665/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000665 1 2 standards/trans_dehydroandrosterone/nmr/bmse000665/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000665 1 3 standards/trans_dehydroandrosterone/nmr/bmse000665/13C/ "Time-domain (raw spectral data)" ? bmse000665 1 3 standards/trans_dehydroandrosterone/nmr/bmse000665/spectra_png/13C.png "Spectral image" ? bmse000665 1 4 standards/trans_dehydroandrosterone/nmr/bmse000665/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000665 1 4 standards/trans_dehydroandrosterone/nmr/bmse000665/spectra_png/DEPT_90.png "Spectral image" ? bmse000665 1 5 standards/trans_dehydroandrosterone/nmr/bmse000665/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000665 1 5 standards/trans_dehydroandrosterone/nmr/bmse000665/spectra_png/DEPT_135.png "Spectral image" ? bmse000665 1 6 standards/trans_dehydroandrosterone/nmr/bmse000665/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000665 1 6 standards/trans_dehydroandrosterone/nmr/bmse000665/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000665 1 7 standards/trans_dehydroandrosterone/nmr/bmse000665/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000665 1 7 standards/trans_dehydroandrosterone/nmr/bmse000665/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000665 1 8 standards/trans_dehydroandrosterone/nmr/bmse000665/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000665 1 8 standards/trans_dehydroandrosterone/nmr/bmse000665/spectra_png/HH_COSY.png "Spectral image" ? bmse000665 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000665 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000665 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 0.251450200 ? ? ? bmse000665 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000665 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000665 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000665 1 3 "1D 13C" 1 $sample_1 bmse000665 1 4 "1D DEPT90" 1 $sample_1 bmse000665 1 5 "1D DEPT135" 1 $sample_1 bmse000665 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000665 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000665 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000665 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_3 ? ? bmse000665 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 51.344 ? ? 1 ? ? ? C3 ? bmse000665 1 2 1 1 1 C4 C 13 32.303 ? ? 1 ? ? ? C4 ? bmse000665 1 3 1 1 1 C5 C 13 52.471 ? ? 1 ? ? ? C5 ? bmse000665 1 4 1 1 1 C6 C 13 47.921 ? ? 1 ? ? ? C6 ? bmse000665 1 5 1 1 1 C7 C 13 37.455 ? ? 1 ? ? ? C7 ? bmse000665 1 6 1 1 1 C8 C 13 38.148 ? ? 4 ? ? ? C8 ? bmse000665 1 7 1 1 1 C8 C 13 32.453 ? ? 4 ? ? ? C8 ? bmse000665 1 8 1 1 1 C8 C 13 31.471 ? ? 4 ? ? ? C8 ? bmse000665 1 9 1 1 1 C8 C 13 21.097 ? ? 4 ? ? ? C8 ? bmse000665 1 10 1 1 1 C9 C 13 38.148 ? ? 4 ? ? ? C9 ? bmse000665 1 11 1 1 1 C9 C 13 32.453 ? ? 4 ? ? ? C9 ? bmse000665 1 12 1 1 1 C9 C 13 31.471 ? ? 4 ? ? ? C9 ? bmse000665 1 13 1 1 1 C9 C 13 21.097 ? ? 4 ? ? ? C9 ? bmse000665 1 14 1 1 1 C10 C 13 22.421 ? ? 1 ? ? ? C10 ? bmse000665 1 15 1 1 1 C11 C 13 38.148 ? ? 4 ? ? ? C11 ? bmse000665 1 16 1 1 1 C11 C 13 32.453 ? ? 4 ? ? ? C11 ? bmse000665 1 17 1 1 1 C11 C 13 31.471 ? ? 4 ? ? ? C11 ? bmse000665 1 18 1 1 1 C11 C 13 21.097 ? ? 4 ? ? ? C11 ? bmse000665 1 19 1 1 1 C12 C 13 142.513 ? ? 1 ? ? ? C12 ? bmse000665 1 20 1 1 1 C13 C 13 38.148 ? ? 4 ? ? ? C13 ? bmse000665 1 21 1 1 1 C13 C 13 32.453 ? ? 4 ? ? ? C13 ? bmse000665 1 22 1 1 1 C13 C 13 31.471 ? ? 4 ? ? ? C13 ? bmse000665 1 23 1 1 1 C13 C 13 21.097 ? ? 4 ? ? ? C13 ? bmse000665 1 24 1 1 1 C15 C 13 36.009 ? ? 1 ? ? ? C15 ? bmse000665 1 25 1 1 1 C16 C 13 121.121 ? ? 1 ? ? ? C16 ? bmse000665 1 26 1 1 1 C17 C 13 13.766 ? ? 1 ? ? ? C17 ? bmse000665 1 27 1 1 1 C18 C 13 19.792 ? ? 1 ? ? ? C18 ? bmse000665 1 28 1 1 1 C19 C 13 43.278 ? ? 1 ? ? ? C19 ? bmse000665 1 29 1 1 1 C20 C 13 38.148 ? ? 4 ? ? ? C20 ? bmse000665 1 30 1 1 1 C20 C 13 32.453 ? ? 4 ? ? ? C20 ? bmse000665 1 31 1 1 1 C20 C 13 31.471 ? ? 4 ? ? ? C20 ? bmse000665 1 32 1 1 1 C20 C 13 21.097 ? ? 4 ? ? ? C20 ? bmse000665 1 33 1 1 1 C21 C 13 71.592 ? ? 1 ? ? ? C21 ? bmse000665 1 34 1 1 1 H22 H 1 1.010 ? ? 1 ? ? ? H22 ? bmse000665 1 35 1 1 1 H23 H 1 1.678 ? ? 1 ? ? ? H23 ? bmse000665 1 36 1 1 1 H24 H 1 1.328 ? ? 1 ? ? ? H24 ? bmse000665 1 37 1 1 1 H25 H 1 2.118 ? ? 4 ? ? ? H25 ? bmse000665 1 38 1 1 1 H25 H 1 1.865 ? ? 4 ? ? ? H25 ? bmse000665 1 39 1 1 1 H25 H 1 1.768 ? ? 4 ? ? ? H25 ? bmse000665 1 40 1 1 1 H25 H 1 1.239 ? ? 4 ? ? ? H25 ? bmse000665 1 41 1 1 1 H25 H 1 1.093 ? ? 4 ? ? ? H25 ? bmse000665 1 42 1 1 1 H25 H 1 1.678 ? ? 4 ? ? ? H25 ? bmse000665 1 43 1 1 1 H25 H 1 1.538 ? ? 4 ? ? ? H25 ? bmse000665 1 44 1 1 1 H25 H 1 2.118 ? ? 4 ? ? ? H25 ? bmse000665 1 45 1 1 1 H26 H 1 2.118 ? ? 4 ? ? ? H26 ? bmse000665 1 46 1 1 1 H26 H 1 1.865 ? ? 4 ? ? ? H26 ? bmse000665 1 47 1 1 1 H26 H 1 1.768 ? ? 4 ? ? ? H26 ? bmse000665 1 48 1 1 1 H26 H 1 1.239 ? ? 4 ? ? ? H26 ? bmse000665 1 49 1 1 1 H26 H 1 1.093 ? ? 4 ? ? ? H26 ? bmse000665 1 50 1 1 1 H26 H 1 1.678 ? ? 4 ? ? ? H26 ? bmse000665 1 51 1 1 1 H26 H 1 1.538 ? ? 4 ? ? ? H26 ? bmse000665 1 52 1 1 1 H26 H 1 2.118 ? ? 4 ? ? ? H26 ? bmse000665 1 53 1 1 1 H27 H 1 2.118 ? ? 4 ? ? ? H27 ? bmse000665 1 54 1 1 1 H27 H 1 1.865 ? ? 4 ? ? ? H27 ? bmse000665 1 55 1 1 1 H27 H 1 1.768 ? ? 4 ? ? ? H27 ? bmse000665 1 56 1 1 1 H27 H 1 1.239 ? ? 4 ? ? ? H27 ? bmse000665 1 57 1 1 1 H27 H 1 1.093 ? ? 4 ? ? ? H27 ? bmse000665 1 58 1 1 1 H27 H 1 1.678 ? ? 4 ? ? ? H27 ? bmse000665 1 59 1 1 1 H27 H 1 1.538 ? ? 4 ? ? ? H27 ? bmse000665 1 60 1 1 1 H27 H 1 2.118 ? ? 4 ? ? ? H27 ? bmse000665 1 61 1 1 1 H28 H 1 2.118 ? ? 4 ? ? ? H28 ? bmse000665 1 62 1 1 1 H28 H 1 1.865 ? ? 4 ? ? ? H28 ? bmse000665 1 63 1 1 1 H28 H 1 1.768 ? ? 4 ? ? ? H28 ? bmse000665 1 64 1 1 1 H28 H 1 1.239 ? ? 4 ? ? ? H28 ? bmse000665 1 65 1 1 1 H28 H 1 1.093 ? ? 4 ? ? ? H28 ? bmse000665 1 66 1 1 1 H28 H 1 1.678 ? ? 4 ? ? ? H28 ? bmse000665 1 67 1 1 1 H28 H 1 1.538 ? ? 4 ? ? ? H28 ? bmse000665 1 68 1 1 1 H28 H 1 2.118 ? ? 4 ? ? ? H28 ? bmse000665 1 69 1 1 1 H29 H 1 1.991 ? ? 1 ? ? ? H29 ? bmse000665 1 70 1 1 1 H30 H 1 1.991 ? ? 1 ? ? ? H30 ? bmse000665 1 71 1 1 1 H31 H 1 2.118 ? ? 4 ? ? ? H31 ? bmse000665 1 72 1 1 1 H31 H 1 1.865 ? ? 4 ? ? ? H31 ? bmse000665 1 73 1 1 1 H31 H 1 1.768 ? ? 4 ? ? ? H31 ? bmse000665 1 74 1 1 1 H31 H 1 1.239 ? ? 4 ? ? ? H31 ? bmse000665 1 75 1 1 1 H31 H 1 1.093 ? ? 4 ? ? ? H31 ? bmse000665 1 76 1 1 1 H31 H 1 1.678 ? ? 4 ? ? ? H31 ? bmse000665 1 77 1 1 1 H31 H 1 1.538 ? ? 4 ? ? ? H31 ? bmse000665 1 78 1 1 1 H32 H 1 2.118 ? ? 4 ? ? ? H32 ? bmse000665 1 79 1 1 1 H32 H 1 1.865 ? ? 4 ? ? ? H32 ? bmse000665 1 80 1 1 1 H32 H 1 1.768 ? ? 4 ? ? ? H32 ? bmse000665 1 81 1 1 1 H32 H 1 1.239 ? ? 4 ? ? ? H32 ? bmse000665 1 82 1 1 1 H32 H 1 1.093 ? ? 4 ? ? ? H32 ? bmse000665 1 83 1 1 1 H32 H 1 1.678 ? ? 4 ? ? ? H32 ? bmse000665 1 84 1 1 1 H32 H 1 1.538 ? ? 4 ? ? ? H32 ? bmse000665 1 85 1 1 1 H33 H 1 2.118 ? ? 4 ? ? ? H33 ? bmse000665 1 86 1 1 1 H33 H 1 1.865 ? ? 4 ? ? ? H33 ? bmse000665 1 87 1 1 1 H33 H 1 1.768 ? ? 4 ? ? ? H33 ? bmse000665 1 88 1 1 1 H33 H 1 1.239 ? ? 4 ? ? ? H33 ? bmse000665 1 89 1 1 1 H33 H 1 1.093 ? ? 4 ? ? ? H33 ? bmse000665 1 90 1 1 1 H33 H 1 1.678 ? ? 4 ? ? ? H33 ? bmse000665 1 91 1 1 1 H33 H 1 1.538 ? ? 4 ? ? ? H33 ? bmse000665 1 92 1 1 1 H34 H 1 2.118 ? ? 4 ? ? ? H34 ? bmse000665 1 93 1 1 1 H34 H 1 1.865 ? ? 4 ? ? ? H34 ? bmse000665 1 94 1 1 1 H34 H 1 1.768 ? ? 4 ? ? ? H34 ? bmse000665 1 95 1 1 1 H34 H 1 1.239 ? ? 4 ? ? ? H34 ? bmse000665 1 96 1 1 1 H34 H 1 1.093 ? ? 4 ? ? ? H34 ? bmse000665 1 97 1 1 1 H34 H 1 1.678 ? ? 4 ? ? ? H34 ? bmse000665 1 98 1 1 1 H34 H 1 1.538 ? ? 4 ? ? ? H34 ? bmse000665 1 99 1 1 1 H35 H 1 2.4039 ? ? 1 ? ? ? H35 ? bmse000665 1 100 1 1 1 H35 H 1 1.991 ? ? 1 ? ? ? H35 ? bmse000665 1 101 1 1 1 H36 H 1 2.4039 ? ? 1 ? ? ? H36 ? bmse000665 1 102 1 1 1 H36 H 1 1.991 ? ? 1 ? ? ? H36 ? bmse000665 1 103 1 1 1 H37 H 1 5.359 ? ? 1 ? ? ? H37 ? bmse000665 1 104 1 1 1 H38 H 1 0.866 ? ? 1 ? ? ? H38 ? bmse000665 1 105 1 1 1 H39 H 1 0.866 ? ? 1 ? ? ? H39 ? bmse000665 1 106 1 1 1 H40 H 1 0.866 ? ? 1 ? ? ? H40 ? bmse000665 1 107 1 1 1 H41 H 1 1.052 ? ? 1 ? ? ? H41 ? bmse000665 1 108 1 1 1 H42 H 1 1.052 ? ? 1 ? ? ? H42 ? bmse000665 1 109 1 1 1 H43 H 1 1.052 ? ? 1 ? ? ? H43 ? bmse000665 1 110 1 1 1 H44 H 1 2.233 ? ? 1 ? ? ? H44 ? bmse000665 1 111 1 1 1 H45 H 1 2.233 ? ? 1 ? ? ? H45 ? bmse000665 1 112 1 1 1 H46 H 1 2.118 ? ? 4 ? ? ? H46 ? bmse000665 1 113 1 1 1 H46 H 1 1.865 ? ? 4 ? ? ? H46 ? bmse000665 1 114 1 1 1 H46 H 1 1.768 ? ? 4 ? ? ? H46 ? bmse000665 1 115 1 1 1 H46 H 1 1.239 ? ? 4 ? ? ? H46 ? bmse000665 1 116 1 1 1 H46 H 1 1.093 ? ? 4 ? ? ? H46 ? bmse000665 1 117 1 1 1 H46 H 1 1.678 ? ? 4 ? ? ? H46 ? bmse000665 1 118 1 1 1 H46 H 1 1.538 ? ? 4 ? ? ? H46 ? bmse000665 1 119 1 1 1 H47 H 1 2.118 ? ? 4 ? ? ? H47 ? bmse000665 1 120 1 1 1 H47 H 1 1.865 ? ? 4 ? ? ? H47 ? bmse000665 1 121 1 1 1 H47 H 1 1.768 ? ? 4 ? ? ? H47 ? bmse000665 1 122 1 1 1 H47 H 1 1.239 ? ? 4 ? ? ? H47 ? bmse000665 1 123 1 1 1 H47 H 1 1.093 ? ? 4 ? ? ? H47 ? bmse000665 1 124 1 1 1 H47 H 1 1.678 ? ? 4 ? ? ? H47 ? bmse000665 1 125 1 1 1 H47 H 1 1.538 ? ? 4 ? ? ? H47 ? bmse000665 1 126 1 1 1 H48 H 1 3.405 ? ? 1 ? ? ? H48 ? bmse000665 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 6 bmse000665 1 1 10 bmse000665 1 1 15 bmse000665 1 1 20 bmse000665 1 1 29 bmse000665 1 2 7 bmse000665 1 2 11 bmse000665 1 2 16 bmse000665 1 2 21 bmse000665 1 2 30 bmse000665 1 3 8 bmse000665 1 3 12 bmse000665 1 3 17 bmse000665 1 3 22 bmse000665 1 3 31 bmse000665 1 4 9 bmse000665 1 4 13 bmse000665 1 4 18 bmse000665 1 4 23 bmse000665 1 4 32 bmse000665 1 5 37 bmse000665 1 5 44 bmse000665 1 5 45 bmse000665 1 5 52 bmse000665 1 5 53 bmse000665 1 5 60 bmse000665 1 5 61 bmse000665 1 5 68 bmse000665 1 5 71 bmse000665 1 5 78 bmse000665 1 5 85 bmse000665 1 5 92 bmse000665 1 5 112 bmse000665 1 5 119 bmse000665 1 6 38 bmse000665 1 6 46 bmse000665 1 6 54 bmse000665 1 6 62 bmse000665 1 6 72 bmse000665 1 6 79 bmse000665 1 6 86 bmse000665 1 6 93 bmse000665 1 6 113 bmse000665 1 6 120 bmse000665 1 7 39 bmse000665 1 7 47 bmse000665 1 7 55 bmse000665 1 7 63 bmse000665 1 7 73 bmse000665 1 7 80 bmse000665 1 7 87 bmse000665 1 7 94 bmse000665 1 7 114 bmse000665 1 7 121 bmse000665 1 8 40 bmse000665 1 8 48 bmse000665 1 8 56 bmse000665 1 8 64 bmse000665 1 8 74 bmse000665 1 8 81 bmse000665 1 8 88 bmse000665 1 8 95 bmse000665 1 8 115 bmse000665 1 8 122 bmse000665 1 9 41 bmse000665 1 9 49 bmse000665 1 9 57 bmse000665 1 9 65 bmse000665 1 9 75 bmse000665 1 9 82 bmse000665 1 9 89 bmse000665 1 9 96 bmse000665 1 9 116 bmse000665 1 9 123 bmse000665 1 10 42 bmse000665 1 10 50 bmse000665 1 10 58 bmse000665 1 10 66 bmse000665 1 10 76 bmse000665 1 10 83 bmse000665 1 10 90 bmse000665 1 10 97 bmse000665 1 10 117 bmse000665 1 10 124 bmse000665 1 11 43 bmse000665 1 11 51 bmse000665 1 11 59 bmse000665 1 11 67 bmse000665 1 11 77 bmse000665 1 11 84 bmse000665 1 11 91 bmse000665 1 11 98 bmse000665 1 11 118 bmse000665 1 11 125 bmse000665 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000665 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000665 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000665 1 3 $software_3 ? ? bmse000665 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000665 1 2 ? ? bmse000665 1 3 ? ? bmse000665 1 4 ? ? bmse000665 1 5 ? ? bmse000665 1 6 ? ? bmse000665 1 7 ? ? bmse000665 1 8 ? ? bmse000665 1 9 ? ? bmse000665 1 10 ? ? bmse000665 1 11 ? ? bmse000665 1 12 ? ? bmse000665 1 13 ? ? bmse000665 1 14 ? ? bmse000665 1 15 ? ? bmse000665 1 16 ? ? bmse000665 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000665 1 2 1 0.5 integration bmse000665 1 3 1 0.5 integration bmse000665 1 4 2 0.5 integration bmse000665 1 5 1 0.5 integration bmse000665 1 6 3 0.5 integration bmse000665 1 7 1 0.5 integration bmse000665 1 8 2 0.5 integration bmse000665 1 9 3 0.5 integration bmse000665 1 10 3 0.5 integration bmse000665 1 11 1 0.5 integration bmse000665 1 12 1 0.5 integration bmse000665 1 13 1 0.5 integration bmse000665 1 14 3 0.5 integration bmse000665 1 15 1 0.5 integration bmse000665 1 16 3 0.5 integration bmse000665 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.359 ? ? ? d bmse000665 1 2 1 3.405 ? ? ? ? bmse000665 1 3 1 2.404 ? ? ? dd bmse000665 1 4 1 2.233 ? ? ? m bmse000665 1 5 1 2.118 ? ? ? m bmse000665 1 6 1 1.991 ? ? ? m bmse000665 1 7 1 1.865 ? ? ? m bmse000665 1 8 1 1.768 ? ? ? m bmse000665 1 9 1 1.678 ? ? ? m bmse000665 1 10 1 1.538 ? ? ? m bmse000665 1 11 1 1.328 ? ? ? m bmse000665 1 12 1 1.239 ? ? ? m bmse000665 1 13 1 1.093 ? ? ? m bmse000665 1 14 1 1.052 ? ? ? s bmse000665 1 15 1 1.010 ? ? ? m bmse000665 1 16 1 0.866 ? ? ? s bmse000665 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.359 ? ? ? 1 1 1 1 H37 ? bmse000665 1 2 1 ? ? 3.405 ? ? ? 1 1 1 1 H48 ? bmse000665 1 3 1 ? ? 2.404 ? ? ? 1 1 1 1 H35 ? bmse000665 1 3 1 ? ? 2.404 ? ? ? 1 1 1 1 H36 ? bmse000665 1 4 1 ? ? 2.233 ? ? ? 1 1 1 1 H44 ? bmse000665 1 4 1 ? ? 2.233 ? ? ? 1 1 1 1 H45 ? bmse000665 1 5 1 ? ? 2.118 ? ? ? 1 1 1 1 H25 ? bmse000665 1 5 1 ? ? 2.118 ? ? ? 1 1 1 1 H26 ? bmse000665 1 5 1 ? ? 2.118 ? ? ? 1 1 1 1 H27 ? bmse000665 1 5 1 ? ? 2.118 ? ? ? 1 1 1 1 H28 ? bmse000665 1 5 1 ? ? 2.118 ? ? ? 1 1 1 1 H31 ? bmse000665 1 5 1 ? ? 2.118 ? ? ? 1 1 1 1 H32 ? bmse000665 1 5 1 ? ? 2.118 ? ? ? 1 1 1 1 H33 ? bmse000665 1 5 1 ? ? 2.118 ? ? ? 1 1 1 1 H34 ? bmse000665 1 5 1 ? ? 2.118 ? ? ? 1 1 1 1 H46 ? bmse000665 1 5 1 ? ? 2.118 ? ? ? 1 1 1 1 H47 ? bmse000665 1 6 1 ? ? 1.991 ? ? ? 1 1 1 1 H29 ? bmse000665 1 6 1 ? ? 1.991 ? ? ? 1 1 1 1 H30 ? bmse000665 1 6 1 ? ? 1.991 ? ? ? 1 1 1 1 H35 ? bmse000665 1 6 1 ? ? 1.991 ? ? ? 1 1 1 1 H36 ? bmse000665 1 7 1 ? ? 1.865 ? ? ? 1 1 1 1 H25 ? bmse000665 1 7 1 ? ? 1.865 ? ? ? 1 1 1 1 H26 ? bmse000665 1 7 1 ? ? 1.865 ? ? ? 1 1 1 1 H27 ? bmse000665 1 7 1 ? ? 1.865 ? ? ? 1 1 1 1 H28 ? bmse000665 1 7 1 ? ? 1.865 ? ? ? 1 1 1 1 H31 ? bmse000665 1 7 1 ? ? 1.865 ? ? ? 1 1 1 1 H32 ? bmse000665 1 7 1 ? ? 1.865 ? ? ? 1 1 1 1 H33 ? bmse000665 1 7 1 ? ? 1.865 ? ? ? 1 1 1 1 H34 ? bmse000665 1 7 1 ? ? 1.865 ? ? ? 1 1 1 1 H46 ? bmse000665 1 7 1 ? ? 1.865 ? ? ? 1 1 1 1 H47 ? bmse000665 1 8 1 ? ? 1.768 ? ? ? 1 1 1 1 H25 ? bmse000665 1 8 1 ? ? 1.768 ? ? ? 1 1 1 1 H26 ? bmse000665 1 8 1 ? ? 1.768 ? ? ? 1 1 1 1 H27 ? bmse000665 1 8 1 ? ? 1.768 ? ? ? 1 1 1 1 H28 ? bmse000665 1 8 1 ? ? 1.768 ? ? ? 1 1 1 1 H31 ? bmse000665 1 8 1 ? ? 1.768 ? ? ? 1 1 1 1 H32 ? bmse000665 1 8 1 ? ? 1.768 ? ? ? 1 1 1 1 H33 ? bmse000665 1 8 1 ? ? 1.768 ? ? ? 1 1 1 1 H34 ? bmse000665 1 8 1 ? ? 1.768 ? ? ? 1 1 1 1 H46 ? bmse000665 1 8 1 ? ? 1.768 ? ? ? 1 1 1 1 H47 ? bmse000665 1 9 1 ? ? 1.678 ? ? ? 1 1 1 1 H23 ? bmse000665 1 9 1 ? ? 1.678 ? ? ? 1 1 1 1 H25 ? bmse000665 1 9 1 ? ? 1.678 ? ? ? 1 1 1 1 H26 ? bmse000665 1 9 1 ? ? 1.678 ? ? ? 1 1 1 1 H27 ? bmse000665 1 9 1 ? ? 1.678 ? ? ? 1 1 1 1 H28 ? bmse000665 1 9 1 ? ? 1.678 ? ? ? 1 1 1 1 H31 ? bmse000665 1 9 1 ? ? 1.678 ? ? ? 1 1 1 1 H32 ? bmse000665 1 9 1 ? ? 1.678 ? ? ? 1 1 1 1 H33 ? bmse000665 1 9 1 ? ? 1.678 ? ? ? 1 1 1 1 H34 ? bmse000665 1 9 1 ? ? 1.678 ? ? ? 1 1 1 1 H46 ? bmse000665 1 9 1 ? ? 1.678 ? ? ? 1 1 1 1 H47 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H25 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H26 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H27 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H28 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H29 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H30 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H31 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H32 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H33 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H34 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H46 ? bmse000665 1 10 1 ? ? 1.538 ? ? ? 1 1 1 1 H47 ? bmse000665 1 11 1 ? ? 1.328 ? ? ? 1 1 1 1 H24 ? bmse000665 1 12 1 ? ? 1.239 ? ? ? 1 1 1 1 H25 ? bmse000665 1 12 1 ? ? 1.239 ? ? ? 1 1 1 1 H26 ? bmse000665 1 12 1 ? ? 1.239 ? ? ? 1 1 1 1 H27 ? bmse000665 1 12 1 ? ? 1.239 ? ? ? 1 1 1 1 H28 ? bmse000665 1 12 1 ? ? 1.239 ? ? ? 1 1 1 1 H31 ? bmse000665 1 12 1 ? ? 1.239 ? ? ? 1 1 1 1 H32 ? bmse000665 1 12 1 ? ? 1.239 ? ? ? 1 1 1 1 H33 ? bmse000665 1 12 1 ? ? 1.239 ? ? ? 1 1 1 1 H34 ? bmse000665 1 12 1 ? ? 1.239 ? ? ? 1 1 1 1 H46 ? bmse000665 1 12 1 ? ? 1.239 ? ? ? 1 1 1 1 H47 ? bmse000665 1 13 1 ? ? 1.093 ? ? ? 1 1 1 1 H25 ? bmse000665 1 13 1 ? ? 1.093 ? ? ? 1 1 1 1 H26 ? bmse000665 1 13 1 ? ? 1.093 ? ? ? 1 1 1 1 H27 ? bmse000665 1 13 1 ? ? 1.093 ? ? ? 1 1 1 1 H28 ? bmse000665 1 13 1 ? ? 1.093 ? ? ? 1 1 1 1 H31 ? bmse000665 1 13 1 ? ? 1.093 ? ? ? 1 1 1 1 H32 ? bmse000665 1 13 1 ? ? 1.093 ? ? ? 1 1 1 1 H33 ? bmse000665 1 13 1 ? ? 1.093 ? ? ? 1 1 1 1 H34 ? bmse000665 1 13 1 ? ? 1.093 ? ? ? 1 1 1 1 H46 ? bmse000665 1 13 1 ? ? 1.093 ? ? ? 1 1 1 1 H47 ? bmse000665 1 14 1 ? ? 1.052 ? ? ? 1 1 1 1 H41 ? bmse000665 1 14 1 ? ? 1.052 ? ? ? 1 1 1 1 H42 ? bmse000665 1 14 1 ? ? 1.052 ? ? ? 1 1 1 1 H43 ? bmse000665 1 15 1 ? ? 1.010 ? ? ? 1 1 1 1 H22 ? bmse000665 1 16 1 ? ? 0.866 ? ? ? 1 1 1 1 H38 ? bmse000665 1 16 1 ? ? 0.866 ? ? ? 1 1 1 1 H39 ? bmse000665 1 16 1 ? ? 0.866 ? ? ? 1 1 1 1 H40 ? bmse000665 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000665 1 2 ? ? bmse000665 1 3 ? ? bmse000665 1 4 ? ? bmse000665 1 5 ? ? bmse000665 1 6 ? ? bmse000665 1 7 ? ? bmse000665 1 8 ? ? bmse000665 1 9 ? ? bmse000665 1 10 ? ? bmse000665 1 11 ? ? bmse000665 1 12 ? ? bmse000665 1 13 ? ? bmse000665 1 14 ? ? bmse000665 1 15 ? ? bmse000665 1 16 ? ? bmse000665 1 17 ? ? bmse000665 1 18 ? ? bmse000665 1 19 ? ? bmse000665 1 20 ? ? bmse000665 1 21 ? ? bmse000665 1 22 ? ? bmse000665 1 23 ? ? bmse000665 1 24 ? ? bmse000665 1 25 ? ? bmse000665 1 26 ? ? bmse000665 1 27 ? ? bmse000665 1 28 ? ? bmse000665 1 29 ? ? bmse000665 1 30 ? ? bmse000665 1 31 ? ? bmse000665 1 32 ? ? bmse000665 1 33 ? ? bmse000665 1 34 ? ? bmse000665 1 35 ? ? bmse000665 1 36 ? ? bmse000665 1 37 ? ? bmse000665 1 38 ? ? bmse000665 1 39 ? ? bmse000665 1 40 ? ? bmse000665 1 41 ? ? bmse000665 1 42 ? ? bmse000665 1 43 ? ? bmse000665 1 44 ? ? bmse000665 1 45 ? ? bmse000665 1 46 ? ? bmse000665 1 47 ? ? bmse000665 1 48 ? ? bmse000665 1 49 ? ? bmse000665 1 50 ? ? bmse000665 1 51 ? ? bmse000665 1 52 ? ? bmse000665 1 53 ? ? bmse000665 1 54 ? ? bmse000665 1 55 ? ? bmse000665 1 56 ? ? bmse000665 1 57 ? ? bmse000665 1 58 ? ? bmse000665 1 59 ? ? bmse000665 1 60 ? ? bmse000665 1 61 ? ? bmse000665 1 62 ? ? bmse000665 1 63 ? ? bmse000665 1 64 ? ? bmse000665 1 65 ? ? bmse000665 1 66 ? ? bmse000665 1 67 ? ? bmse000665 1 68 ? ? bmse000665 1 69 ? ? bmse000665 1 70 ? ? bmse000665 1 71 ? ? bmse000665 1 72 ? ? bmse000665 1 73 ? ? bmse000665 1 74 ? ? bmse000665 1 75 ? ? bmse000665 1 76 ? ? bmse000665 1 77 ? ? bmse000665 1 78 ? ? bmse000665 1 79 ? ? bmse000665 1 80 ? ? bmse000665 1 81 ? ? bmse000665 1 82 ? ? bmse000665 1 83 ? ? bmse000665 1 84 ? ? bmse000665 1 85 ? ? bmse000665 1 86 ? ? bmse000665 1 87 ? ? bmse000665 1 88 ? ? bmse000665 1 89 ? ? bmse000665 1 90 ? ? bmse000665 1 91 ? ? bmse000665 1 92 ? ? bmse000665 1 93 ? ? bmse000665 1 94 ? ? bmse000665 1 95 ? ? bmse000665 1 96 ? ? bmse000665 1 97 ? ? bmse000665 1 98 ? ? bmse000665 1 99 ? ? bmse000665 1 100 ? ? bmse000665 1 101 ? ? bmse000665 1 102 ? ? bmse000665 1 103 ? ? bmse000665 1 104 ? ? bmse000665 1 105 ? ? bmse000665 1 106 ? ? bmse000665 1 107 ? ? bmse000665 1 108 ? ? bmse000665 1 109 ? ? bmse000665 1 110 ? ? bmse000665 1 111 ? ? bmse000665 1 112 ? ? bmse000665 1 113 ? ? bmse000665 1 114 ? ? bmse000665 1 115 ? ? bmse000665 1 116 ? ? bmse000665 1 117 ? ? bmse000665 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.38 ? Height bmse000665 1 2 1.42 ? Height bmse000665 1 3 0.73 ? Height bmse000665 1 4 0.89 ? Height bmse000665 1 5 0.54 ? Height bmse000665 1 6 0.32 ? Height bmse000665 1 7 0.44 ? Height bmse000665 1 8 0.71 ? Height bmse000665 1 9 0.71 ? Height bmse000665 1 10 0.47 ? Height bmse000665 1 11 0.34 ? Height bmse000665 1 12 9.34 ? Height bmse000665 1 13 3.85 ? Height bmse000665 1 14 0.95 ? Height bmse000665 1 15 1.09 ? Height bmse000665 1 16 1.17 ? Height bmse000665 1 17 1.40 ? Height bmse000665 1 18 0.35 ? Height bmse000665 1 19 0.32 ? Height bmse000665 1 20 0.43 ? Height bmse000665 1 21 0.39 ? Height bmse000665 1 22 1.11 ? Height bmse000665 1 23 1.09 ? Height bmse000665 1 24 1.09 ? Height bmse000665 1 25 1.19 ? Height bmse000665 1 26 0.79 ? Height bmse000665 1 27 0.79 ? Height bmse000665 1 28 0.89 ? Height bmse000665 1 29 0.29 ? Height bmse000665 1 30 0.55 ? Height bmse000665 1 31 0.57 ? Height bmse000665 1 32 0.56 ? Height bmse000665 1 33 0.42 ? Height bmse000665 1 34 0.50 ? Height bmse000665 1 35 0.53 ? Height bmse000665 1 36 0.62 ? Height bmse000665 1 37 0.60 ? Height bmse000665 1 38 0.59 ? Height bmse000665 1 39 1.07 ? Height bmse000665 1 40 1.47 ? Height bmse000665 1 41 1.17 ? Height bmse000665 1 42 1.00 ? Height bmse000665 1 43 1.43 ? Height bmse000665 1 44 1.26 ? Height bmse000665 1 45 0.97 ? Height bmse000665 1 46 1.23 ? Height bmse000665 1 47 1.05 ? Height bmse000665 1 48 0.85 ? Height bmse000665 1 49 0.76 ? Height bmse000665 1 50 0.49 ? Height bmse000665 1 51 0.74 ? Height bmse000665 1 52 0.49 ? Height bmse000665 1 53 0.47 ? Height bmse000665 1 54 0.57 ? Height bmse000665 1 55 1.10 ? Height bmse000665 1 56 0.65 ? Height bmse000665 1 57 0.62 ? Height bmse000665 1 58 1.17 ? Height bmse000665 1 59 0.69 ? Height bmse000665 1 60 0.63 ? Height bmse000665 1 61 1.17 ? Height bmse000665 1 62 1.56 ? Height bmse000665 1 63 1.23 ? Height bmse000665 1 64 0.70 ? Height bmse000665 1 65 0.96 ? Height bmse000665 1 66 0.93 ? Height bmse000665 1 67 0.77 ? Height bmse000665 1 68 0.82 ? Height bmse000665 1 69 1.93 ? Height bmse000665 1 70 2.32 ? Height bmse000665 1 71 1.78 ? Height bmse000665 1 72 1.16 ? Height bmse000665 1 73 1.11 ? Height bmse000665 1 74 0.34 ? Height bmse000665 1 75 0.33 ? Height bmse000665 1 76 0.69 ? Height bmse000665 1 77 0.55 ? Height bmse000665 1 78 0.44 ? Height bmse000665 1 79 1.02 ? Height bmse000665 1 80 0.44 ? Height bmse000665 1 81 0.71 ? Height bmse000665 1 82 0.95 ? Height bmse000665 1 83 0.99 ? Height bmse000665 1 84 0.78 ? Height bmse000665 1 85 0.43 ? Height bmse000665 1 86 1.10 ? Height bmse000665 1 87 0.80 ? Height bmse000665 1 88 0.83 ? Height bmse000665 1 89 0.86 ? Height bmse000665 1 90 0.39 ? Height bmse000665 1 91 0.62 ? Height bmse000665 1 92 0.68 ? Height bmse000665 1 93 0.32 ? Height bmse000665 1 94 0.31 ? Height bmse000665 1 95 0.56 ? Height bmse000665 1 96 0.65 ? Height bmse000665 1 97 0.65 ? Height bmse000665 1 98 0.58 ? Height bmse000665 1 99 0.66 ? Height bmse000665 1 100 0.47 ? Height bmse000665 1 101 0.40 ? Height bmse000665 1 102 0.63 ? Height bmse000665 1 103 0.62 ? Height bmse000665 1 104 1.05 ? Height bmse000665 1 105 1.00 ? Height bmse000665 1 106 0.49 ? Height bmse000665 1 107 0.45 ? Height bmse000665 1 108 0.59 ? Height bmse000665 1 109 1.04 ? Height bmse000665 1 110 1.02 ? Height bmse000665 1 111 15.00 ? Height bmse000665 1 112 0.64 ? Height bmse000665 1 113 0.72 ? Height bmse000665 1 114 0.70 ? Height bmse000665 1 115 0.51 ? Height bmse000665 1 116 0.42 ? Height bmse000665 1 117 14.90 ? Height bmse000665 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.3648 ? bmse000665 1 2 1 5.3543 ? bmse000665 1 3 1 3.7829 ? bmse000665 1 4 1 3.7737 ? bmse000665 1 5 1 3.7600 ? bmse000665 1 6 1 3.4309 ? bmse000665 1 7 1 3.4203 ? bmse000665 1 8 1 3.4091 ? bmse000665 1 9 1 3.3994 ? bmse000665 1 10 1 3.3882 ? bmse000665 1 11 1 3.3776 ? bmse000665 1 12 1 2.9322 ? bmse000665 1 13 1 2.9203 ? bmse000665 1 14 1 2.4315 ? bmse000665 1 15 1 2.4126 ? bmse000665 1 16 1 2.3938 ? bmse000665 1 17 1 2.3765 ? bmse000665 1 18 1 2.2819 ? bmse000665 1 19 1 2.2783 ? bmse000665 1 20 1 2.2718 ? bmse000665 1 21 1 2.2678 ? bmse000665 1 22 1 2.2556 ? bmse000665 1 23 1 2.2522 ? bmse000665 1 24 1 2.2455 ? bmse000665 1 25 1 2.2412 ? bmse000665 1 26 1 2.2345 ? bmse000665 1 27 1 2.2302 ? bmse000665 1 28 1 2.2080 ? bmse000665 1 29 1 2.1818 ? bmse000665 1 30 1 2.1365 ? bmse000665 1 31 1 2.1308 ? bmse000665 1 32 1 2.1265 ? bmse000665 1 33 1 2.1206 ? bmse000665 1 34 1 2.1118 ? bmse000665 1 35 1 2.1071 ? bmse000665 1 36 1 2.1014 ? bmse000665 1 37 1 2.0967 ? bmse000665 1 38 1 2.0661 ? bmse000665 1 39 1 2.0618 ? bmse000665 1 40 1 2.0575 ? bmse000665 1 41 1 2.0529 ? bmse000665 1 42 1 2.0499 ? bmse000665 1 43 1 2.0321 ? bmse000665 1 44 1 2.0137 ? bmse000665 1 45 1 1.9948 ? bmse000665 1 46 1 1.9776 ? bmse000665 1 47 1 1.9744 ? bmse000665 1 48 1 1.9633 ? bmse000665 1 49 1 1.9514 ? bmse000665 1 50 1 1.9450 ? bmse000665 1 51 1 1.9399 ? bmse000665 1 52 1 1.9337 ? bmse000665 1 53 1 1.9221 ? bmse000665 1 54 1 1.8833 ? bmse000665 1 55 1 1.8766 ? bmse000665 1 56 1 1.8697 ? bmse000665 1 57 1 1.8569 ? bmse000665 1 58 1 1.8502 ? bmse000665 1 59 1 1.8430 ? bmse000665 1 60 1 1.7932 ? bmse000665 1 61 1 1.7747 ? bmse000665 1 62 1 1.7693 ? bmse000665 1 63 1 1.7619 ? bmse000665 1 64 1 1.7499 ? bmse000665 1 65 1 1.7441 ? bmse000665 1 66 1 1.7362 ? bmse000665 1 67 1 1.7141 ? bmse000665 1 68 1 1.7056 ? bmse000665 1 69 1 1.6919 ? bmse000665 1 70 1 1.6879 ? bmse000665 1 71 1 1.6727 ? bmse000665 1 72 1 1.6608 ? bmse000665 1 73 1 1.6553 ? bmse000665 1 74 1 1.6347 ? bmse000665 1 75 1 1.6202 ? bmse000665 1 76 1 1.6043 ? bmse000665 1 77 1 1.5976 ? bmse000665 1 78 1 1.5856 ? bmse000665 1 79 1 1.5795 ? bmse000665 1 80 1 1.5729 ? bmse000665 1 81 1 1.5613 ? bmse000665 1 82 1 1.5558 ? bmse000665 1 83 1 1.5384 ? bmse000665 1 84 1 1.5308 ? bmse000665 1 85 1 1.5190 ? bmse000665 1 86 1 1.5126 ? bmse000665 1 87 1 1.5045 ? bmse000665 1 88 1 1.4903 ? bmse000665 1 89 1 1.4859 ? bmse000665 1 90 1 1.4773 ? bmse000665 1 91 1 1.4683 ? bmse000665 1 92 1 1.4645 ? bmse000665 1 93 1 1.4434 ? bmse000665 1 94 1 1.4360 ? bmse000665 1 95 1 1.3497 ? bmse000665 1 96 1 1.3382 ? bmse000665 1 97 1 1.3286 ? bmse000665 1 98 1 1.3241 ? bmse000665 1 99 1 1.3169 ? bmse000665 1 100 1 1.3032 ? bmse000665 1 101 1 1.2922 ? bmse000665 1 102 1 1.2673 ? bmse000665 1 103 1 1.2588 ? bmse000665 1 104 1 1.2412 ? bmse000665 1 105 1 1.2327 ? bmse000665 1 106 1 1.2150 ? bmse000665 1 107 1 1.2066 ? bmse000665 1 108 1 1.1070 ? bmse000665 1 109 1 1.0797 ? bmse000665 1 110 1 1.0723 ? bmse000665 1 111 1 1.0516 ? bmse000665 1 112 1 1.0340 ? bmse000665 1 113 1 1.0217 ? bmse000665 1 114 1 1.0124 ? bmse000665 1 115 1 0.9976 ? bmse000665 1 116 1 0.9883 ? bmse000665 1 117 1 0.8660 ? bmse000665 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 bmse000665 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000665 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000665 2 3 $software_3 ? ? bmse000665 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000665 2 2 ? ? bmse000665 2 3 ? ? bmse000665 2 4 ? ? bmse000665 2 5 ? ? bmse000665 2 6 ? ? bmse000665 2 7 ? ? bmse000665 2 8 ? ? bmse000665 2 9 ? ? bmse000665 2 10 ? ? bmse000665 2 11 ? ? bmse000665 2 12 ? ? bmse000665 2 13 ? ? bmse000665 2 14 ? ? bmse000665 2 15 ? ? bmse000665 2 16 ? ? bmse000665 2 17 ? ? bmse000665 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 142.513 ? ? ? ? bmse000665 2 2 1 121.120 ? ? ? ? bmse000665 2 3 1 71.596 ? ? ? ? bmse000665 2 4 1 52.474 ? ? ? ? bmse000665 2 5 1 51.350 ? ? ? ? bmse000665 2 6 1 47.921 ? ? ? ? bmse000665 2 7 1 43.278 ? ? ? ? bmse000665 2 8 1 38.149 ? ? ? ? bmse000665 2 9 1 37.455 ? ? ? ? bmse000665 2 10 1 36.013 ? ? ? ? bmse000665 2 11 1 32.453 ? ? ? ? bmse000665 2 12 1 32.304 ? ? ? ? bmse000665 2 13 1 31.474 ? ? ? ? bmse000665 2 14 1 22.419 ? ? ? ? bmse000665 2 15 1 21.103 ? ? ? ? bmse000665 2 16 1 19.797 ? ? ? ? bmse000665 2 17 1 13.765 ? ? ? ? bmse000665 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 142.513 ? ? ? 1 1 1 1 C12 ? bmse000665 2 2 1 ? ? 121.120 ? ? ? 1 1 1 1 C16 ? bmse000665 2 3 1 ? ? 71.596 ? ? ? 1 1 1 1 C21 ? bmse000665 2 4 1 ? ? 52.474 ? ? ? 1 1 1 1 C5 ? bmse000665 2 5 1 ? ? 51.350 ? ? ? 1 1 1 1 C3 ? bmse000665 2 6 1 ? ? 47.921 ? ? ? 1 1 1 1 C6 ? bmse000665 2 7 1 ? ? 43.278 ? ? ? 1 1 1 1 C19 ? bmse000665 2 8 1 ? ? 38.149 ? ? ? 1 1 1 1 C11 ? bmse000665 2 8 1 ? ? 38.149 ? ? ? 1 1 1 1 C13 ? bmse000665 2 8 1 ? ? 38.149 ? ? ? 1 1 1 1 C20 ? bmse000665 2 8 1 ? ? 38.149 ? ? ? 1 1 1 1 C8 ? bmse000665 2 8 1 ? ? 38.149 ? ? ? 1 1 1 1 C9 ? bmse000665 2 9 1 ? ? 37.455 ? ? ? 1 1 1 1 C7 ? bmse000665 2 10 1 ? ? 36.013 ? ? ? 1 1 1 1 C15 ? bmse000665 2 11 1 ? ? 32.453 ? ? ? 1 1 1 1 C11 ? bmse000665 2 11 1 ? ? 32.453 ? ? ? 1 1 1 1 C13 ? bmse000665 2 11 1 ? ? 32.453 ? ? ? 1 1 1 1 C20 ? bmse000665 2 11 1 ? ? 32.453 ? ? ? 1 1 1 1 C8 ? bmse000665 2 11 1 ? ? 32.453 ? ? ? 1 1 1 1 C9 ? bmse000665 2 12 1 ? ? 32.304 ? ? ? 1 1 1 1 C4 ? bmse000665 2 13 1 ? ? 31.474 ? ? ? 1 1 1 1 C11 ? bmse000665 2 13 1 ? ? 31.474 ? ? ? 1 1 1 1 C13 ? bmse000665 2 13 1 ? ? 31.474 ? ? ? 1 1 1 1 C20 ? bmse000665 2 13 1 ? ? 31.474 ? ? ? 1 1 1 1 C8 ? bmse000665 2 13 1 ? ? 31.474 ? ? ? 1 1 1 1 C9 ? bmse000665 2 14 1 ? ? 22.419 ? ? ? 1 1 1 1 C10 ? bmse000665 2 15 1 ? ? 21.103 ? ? ? 1 1 1 1 C11 ? bmse000665 2 15 1 ? ? 21.103 ? ? ? 1 1 1 1 C13 ? bmse000665 2 15 1 ? ? 21.103 ? ? ? 1 1 1 1 C20 ? bmse000665 2 15 1 ? ? 21.103 ? ? ? 1 1 1 1 C8 ? bmse000665 2 15 1 ? ? 21.103 ? ? ? 1 1 1 1 C9 ? bmse000665 2 16 1 ? ? 19.797 ? ? ? 1 1 1 1 C18 ? bmse000665 2 17 1 ? ? 13.765 ? ? ? 1 1 1 1 C17 ? bmse000665 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000665 2 2 ? ? bmse000665 2 3 ? ? bmse000665 2 4 ? ? bmse000665 2 5 ? ? bmse000665 2 6 ? ? bmse000665 2 7 ? ? bmse000665 2 8 ? ? bmse000665 2 9 ? ? bmse000665 2 10 ? ? bmse000665 2 11 ? ? bmse000665 2 12 ? ? bmse000665 2 13 ? ? bmse000665 2 14 ? ? bmse000665 2 15 ? ? bmse000665 2 16 ? ? bmse000665 2 17 ? ? bmse000665 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.58 ? Height bmse000665 2 2 1.18 ? Height bmse000665 2 3 1.17 ? Height bmse000665 2 4 1.54 ? Height bmse000665 2 5 1.19 ? Height bmse000665 2 6 1.02 ? Height bmse000665 2 7 1.09 ? Height bmse000665 2 8 1.31 ? Height bmse000665 2 9 0.81 ? Height bmse000665 2 10 1.38 ? Height bmse000665 2 11 2.21 ? Height bmse000665 2 12 1.50 ? Height bmse000665 2 13 1.44 ? Height bmse000665 2 14 1.85 ? Height bmse000665 2 15 1.43 ? Height bmse000665 2 16 1.48 ? Height bmse000665 2 17 1.24 ? Height bmse000665 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 142.5111 ? bmse000665 2 2 1 121.1178 ? bmse000665 2 3 1 71.5941 ? bmse000665 2 4 1 52.4716 ? bmse000665 2 5 1 51.3478 ? bmse000665 2 6 1 47.9190 ? bmse000665 2 7 1 43.2752 ? bmse000665 2 8 1 38.1471 ? bmse000665 2 9 1 37.4524 ? bmse000665 2 10 1 36.0110 ? bmse000665 2 11 1 32.4511 ? bmse000665 2 12 1 32.3021 ? bmse000665 2 13 1 31.4721 ? bmse000665 2 14 1 30.3172 ? bmse000665 2 15 1 21.1007 ? bmse000665 2 16 1 19.7943 ? bmse000665 2 17 1 13.7631 ? bmse000665 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 bmse000665 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000665 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000665 3 3 $software_3 ? ? bmse000665 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000665 3 2 ? ? bmse000665 3 3 ? ? bmse000665 3 4 ? ? bmse000665 3 5 ? ? bmse000665 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 121.121 ? ? ? ? bmse000665 3 2 1 71.597 ? ? ? ? bmse000665 3 3 1 52.475 ? ? ? ? bmse000665 3 4 1 51.350 ? ? ? ? bmse000665 3 5 1 32.305 ? ? ? ? bmse000665 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 121.121 ? ? ? 1 1 1 1 C16 ? bmse000665 3 2 1 ? ? 71.597 ? ? ? 1 1 1 1 C21 ? bmse000665 3 3 1 ? ? 52.475 ? ? ? 1 1 1 1 C5 ? bmse000665 3 4 1 ? ? 51.350 ? ? ? 1 1 1 1 C3 ? bmse000665 3 5 1 ? ? 32.305 ? ? ? 1 1 1 1 C4 ? bmse000665 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 bmse000665 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000665 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000665 4 3 $software_3 ? ? bmse000665 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000665 4 2 ? ? bmse000665 4 3 ? ? bmse000665 4 4 ? ? bmse000665 4 5 ? ? bmse000665 4 6 ? ? bmse000665 4 7 ? ? bmse000665 4 8 ? ? bmse000665 4 9 ? ? bmse000665 4 10 ? ? bmse000665 4 11 ? ? bmse000665 4 12 ? ? bmse000665 4 13 ? ? bmse000665 4 14 ? ? bmse000665 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 121.121 ? positive ? ? bmse000665 4 2 1 71.592 ? positive ? ? bmse000665 4 3 1 52.471 ? positive ? ? bmse000665 4 4 1 51.344 ? positive ? ? bmse000665 4 5 1 43.278 ? negative ? ? bmse000665 4 6 1 38.148 ? negative ? ? bmse000665 4 7 1 36.009 ? negative ? ? bmse000665 4 8 1 32.453 ? negative ? ? bmse000665 4 9 1 32.303 ? positive ? ? bmse000665 4 10 1 31.471 ? negative ? ? bmse000665 4 11 1 22.421 ? negative ? ? bmse000665 4 12 1 21.097 ? negative ? ? bmse000665 4 13 1 19.792 ? positive ? ? bmse000665 4 14 1 13.766 ? positive ? ? bmse000665 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 121.121 ? ? ? 1 1 1 1 C16 ? bmse000665 4 2 1 ? ? 71.592 ? ? ? 1 1 1 1 C21 ? bmse000665 4 3 1 ? ? 52.471 ? ? ? 1 1 1 1 C5 ? bmse000665 4 4 1 ? ? 51.344 ? ? ? 1 1 1 1 C3 ? bmse000665 4 5 1 ? ? 43.278 ? ? ? 1 1 1 1 C19 ? bmse000665 4 6 1 ? ? 38.148 ? ? ? 1 1 1 1 C11 ? bmse000665 4 6 1 ? ? 38.148 ? ? ? 1 1 1 1 C13 ? bmse000665 4 6 1 ? ? 38.148 ? ? ? 1 1 1 1 C20 ? bmse000665 4 6 1 ? ? 38.148 ? ? ? 1 1 1 1 C8 ? bmse000665 4 6 1 ? ? 38.148 ? ? ? 1 1 1 1 C9 ? bmse000665 4 7 1 ? ? 36.009 ? ? ? 1 1 1 1 C15 ? bmse000665 4 8 1 ? ? 32.453 ? ? ? 1 1 1 1 C11 ? bmse000665 4 8 1 ? ? 32.453 ? ? ? 1 1 1 1 C13 ? bmse000665 4 8 1 ? ? 32.453 ? ? ? 1 1 1 1 C20 ? bmse000665 4 8 1 ? ? 32.453 ? ? ? 1 1 1 1 C8 ? bmse000665 4 8 1 ? ? 32.453 ? ? ? 1 1 1 1 C9 ? bmse000665 4 9 1 ? ? 32.303 ? ? ? 1 1 1 1 C4 ? bmse000665 4 10 1 ? ? 31.471 ? ? ? 1 1 1 1 C11 ? bmse000665 4 10 1 ? ? 31.471 ? ? ? 1 1 1 1 C13 ? bmse000665 4 10 1 ? ? 31.471 ? ? ? 1 1 1 1 C20 ? bmse000665 4 10 1 ? ? 31.471 ? ? ? 1 1 1 1 C8 ? bmse000665 4 10 1 ? ? 31.471 ? ? ? 1 1 1 1 C9 ? bmse000665 4 11 1 ? ? 22.421 ? ? ? 1 1 1 1 C10 ? bmse000665 4 12 1 ? ? 21.097 ? ? ? 1 1 1 1 C11 ? bmse000665 4 12 1 ? ? 21.097 ? ? ? 1 1 1 1 C13 ? bmse000665 4 12 1 ? ? 21.097 ? ? ? 1 1 1 1 C20 ? bmse000665 4 12 1 ? ? 21.097 ? ? ? 1 1 1 1 C8 ? bmse000665 4 12 1 ? ? 21.097 ? ? ? 1 1 1 1 C9 ? bmse000665 4 13 1 ? ? 19.792 ? ? ? 1 1 1 1 C18 ? bmse000665 4 14 1 ? ? 13.766 ? ? ? 1 1 1 1 C17 ? bmse000665 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000665 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000665 5 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000665 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000665 5 3 $software_3 ? ? bmse000665 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000665 5 2 ? ? bmse000665 5 3 ? ? bmse000665 5 4 ? ? bmse000665 5 5 ? ? bmse000665 5 6 ? ? bmse000665 5 7 ? ? bmse000665 5 8 ? ? bmse000665 5 9 ? ? bmse000665 5 10 ? ? bmse000665 5 11 ? ? bmse000665 5 12 ? ? bmse000665 5 13 ? ? bmse000665 5 14 ? ? bmse000665 5 15 ? ? bmse000665 5 16 ? ? bmse000665 5 17 ? ? bmse000665 5 18 ? ? bmse000665 5 19 ? ? bmse000665 5 20 ? ? bmse000665 5 21 ? ? bmse000665 5 22 ? ? bmse000665 5 23 ? ? bmse000665 5 24 ? ? bmse000665 5 25 ? ? bmse000665 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.361 ? ? ? 1JCH bmse000665 5 1 2 121.103 ? ? ? 1JCH bmse000665 5 2 1 3.405 ? ? ? 1JCH bmse000665 5 2 2 71.473 ? ? ? 1JCH bmse000665 5 3 1 1.322 ? ? ? 1JCH bmse000665 5 3 2 52.519 ? ? ? 1JCH bmse000665 5 4 1 1.021 ? ? ? 1JCH bmse000665 5 4 2 51.335 ? ? ? 1JCH bmse000665 5 5 1 2.245 ? ? ? 1JCH bmse000665 5 5 2 43.155 ? ? ? 1JCH bmse000665 5 6 1 1.866 ? ? ? 1JCH bmse000665 5 6 2 38.140 ? ? ? 1JCH bmse000665 5 7 1 1.076 ? ? ? 1JCH bmse000665 5 7 2 38.191 ? ? ? 1JCH bmse000665 5 8 1 2.403 ? ? ? 1JCH bmse000665 5 8 2 36.053 ? ? ? 1JCH bmse000665 5 9 1 2.004 ? ? ? 1JCH bmse000665 5 9 2 35.775 ? ? ? 1JCH bmse000665 5 10 1 1.769 ? ? ? 1JCH bmse000665 5 10 2 32.408 ? ? ? 1JCH bmse000665 5 11 1 1.686 ? ? ? 1JCH bmse000665 5 11 2 32.318 ? ? ? 1JCH bmse000665 5 12 1 1.483 ? ? ? 1JCH bmse000665 5 12 2 32.453 ? ? ? 1JCH bmse000665 5 13 1 1.238 ? ? ? 1JCH bmse000665 5 13 2 32.363 ? ? ? 1JCH bmse000665 5 14 1 1.683 ? ? ? 1JCH bmse000665 5 14 2 31.331 ? ? ? 1JCH bmse000665 5 15 1 2.120 ? ? ? 1JCH bmse000665 5 15 2 31.510 ? ? ? 1JCH bmse000665 5 16 1 1.962 ? ? ? 1JCH bmse000665 5 16 2 22.317 ? ? ? 1JCH bmse000665 5 17 1 1.587 ? ? ? 1JCH bmse000665 5 17 2 22.213 ? ? ? 1JCH bmse000665 5 18 1 1.675 ? ? ? 1JCH bmse000665 5 18 2 21.175 ? ? ? 1JCH bmse000665 5 19 1 1.524 ? ? ? 1JCH bmse000665 5 19 2 20.968 ? ? ? 1JCH bmse000665 5 20 1 1.052 ? ? ? 1JCH bmse000665 5 20 2 19.774 ? ? ? 1JCH bmse000665 5 21 1 0.868 ? ? ? 1JCH bmse000665 5 21 2 13.702 ? ? ? 1JCH bmse000665 5 22 1 2.220 ? ? ? LR bmse000665 5 22 2 71.498 ? ? ? LR bmse000665 5 23 1 3.410 ? ? ? LR bmse000665 5 23 2 43.304 ? ? ? LR bmse000665 5 24 1 1.321 ? ? ? LR bmse000665 5 24 2 22.418 ? ? ? LR bmse000665 5 25 1 2.395 ? ? ? LR bmse000665 5 25 2 22.328 ? ? ? LR bmse000665 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.361 ? ? ? 1 1 1 1 H37 ? bmse000665 5 1 2 ? ? 121.103 ? ? ? 1 1 1 1 C16 ? bmse000665 5 2 1 ? ? 3.405 ? ? ? 1 1 1 1 H48 ? bmse000665 5 2 2 ? ? 71.473 ? ? ? 1 1 1 1 C21 ? bmse000665 5 3 1 ? ? 1.322 ? ? ? 1 1 1 1 H24 ? bmse000665 5 3 2 ? ? 52.519 ? ? ? 1 1 1 1 C5 ? bmse000665 5 4 1 ? ? 1.021 ? ? ? 1 1 1 1 H22 ? bmse000665 5 4 2 ? ? 51.335 ? ? ? 1 1 1 1 C3 ? bmse000665 5 5 1 ? ? 2.245 ? ? ? 1 1 1 1 H44 ? bmse000665 5 5 1 ? ? 2.245 ? ? ? 1 1 1 1 H45 ? bmse000665 5 5 2 ? ? 43.155 ? ? ? 1 1 1 1 C19 ? bmse000665 5 6 1 ? ? 1.866 ? ? ? 1 1 1 1 H25 ? bmse000665 5 6 1 ? ? 1.866 ? ? ? 1 1 1 1 H26 ? bmse000665 5 6 1 ? ? 1.866 ? ? ? 1 1 1 1 H27 ? bmse000665 5 6 1 ? ? 1.866 ? ? ? 1 1 1 1 H28 ? bmse000665 5 6 1 ? ? 1.866 ? ? ? 1 1 1 1 H31 ? bmse000665 5 6 1 ? ? 1.866 ? ? ? 1 1 1 1 H32 ? bmse000665 5 6 1 ? ? 1.866 ? ? ? 1 1 1 1 H33 ? bmse000665 5 6 1 ? ? 1.866 ? ? ? 1 1 1 1 H34 ? bmse000665 5 6 1 ? ? 1.866 ? ? ? 1 1 1 1 H46 ? bmse000665 5 6 1 ? ? 1.866 ? ? ? 1 1 1 1 H47 ? bmse000665 5 6 2 ? ? 38.140 ? ? ? 1 1 1 1 C11 ? bmse000665 5 6 2 ? ? 38.140 ? ? ? 1 1 1 1 C13 ? bmse000665 5 6 2 ? ? 38.140 ? ? ? 1 1 1 1 C20 ? bmse000665 5 6 2 ? ? 38.140 ? ? ? 1 1 1 1 C8 ? bmse000665 5 6 2 ? ? 38.140 ? ? ? 1 1 1 1 C9 ? bmse000665 5 7 1 ? ? 1.076 ? ? ? 1 1 1 1 H25 ? bmse000665 5 7 1 ? ? 1.076 ? ? ? 1 1 1 1 H26 ? bmse000665 5 7 1 ? ? 1.076 ? ? ? 1 1 1 1 H27 ? bmse000665 5 7 1 ? ? 1.076 ? ? ? 1 1 1 1 H28 ? bmse000665 5 7 1 ? ? 1.076 ? ? ? 1 1 1 1 H31 ? bmse000665 5 7 1 ? ? 1.076 ? ? ? 1 1 1 1 H32 ? bmse000665 5 7 1 ? ? 1.076 ? ? ? 1 1 1 1 H33 ? bmse000665 5 7 1 ? ? 1.076 ? ? ? 1 1 1 1 H34 ? bmse000665 5 7 1 ? ? 1.076 ? ? ? 1 1 1 1 H46 ? bmse000665 5 7 1 ? ? 1.076 ? ? ? 1 1 1 1 H47 ? bmse000665 5 7 2 ? ? 38.191 ? ? ? 1 1 1 1 C11 ? bmse000665 5 7 2 ? ? 38.191 ? ? ? 1 1 1 1 C13 ? bmse000665 5 7 2 ? ? 38.191 ? ? ? 1 1 1 1 C20 ? bmse000665 5 7 2 ? ? 38.191 ? ? ? 1 1 1 1 C8 ? bmse000665 5 7 2 ? ? 38.191 ? ? ? 1 1 1 1 C9 ? bmse000665 5 8 1 ? ? 2.403 ? ? ? 1 1 1 1 H35 ? bmse000665 5 8 1 ? ? 2.403 ? ? ? 1 1 1 1 H36 ? bmse000665 5 8 2 ? ? 36.053 ? ? ? 1 1 1 1 C15 ? bmse000665 5 9 1 ? ? 2.004 ? ? ? 1 1 1 1 H35 ? bmse000665 5 9 1 ? ? 2.004 ? ? ? 1 1 1 1 H36 ? bmse000665 5 9 2 ? ? 35.775 ? ? ? 1 1 1 1 C15 ? bmse000665 5 10 1 ? ? 1.769 ? ? ? 1 1 1 1 H25 ? bmse000665 5 10 1 ? ? 1.769 ? ? ? 1 1 1 1 H26 ? bmse000665 5 10 1 ? ? 1.769 ? ? ? 1 1 1 1 H27 ? bmse000665 5 10 1 ? ? 1.769 ? ? ? 1 1 1 1 H28 ? bmse000665 5 10 1 ? ? 1.769 ? ? ? 1 1 1 1 H31 ? bmse000665 5 10 1 ? ? 1.769 ? ? ? 1 1 1 1 H32 ? bmse000665 5 10 1 ? ? 1.769 ? ? ? 1 1 1 1 H33 ? bmse000665 5 10 1 ? ? 1.769 ? ? ? 1 1 1 1 H34 ? bmse000665 5 10 1 ? ? 1.769 ? ? ? 1 1 1 1 H46 ? bmse000665 5 10 1 ? ? 1.769 ? ? ? 1 1 1 1 H47 ? bmse000665 5 10 2 ? ? 32.408 ? ? ? 1 1 1 1 C11 ? bmse000665 5 10 2 ? ? 32.408 ? ? ? 1 1 1 1 C13 ? bmse000665 5 10 2 ? ? 32.408 ? ? ? 1 1 1 1 C20 ? bmse000665 5 10 2 ? ? 32.408 ? ? ? 1 1 1 1 C8 ? bmse000665 5 10 2 ? ? 32.408 ? ? ? 1 1 1 1 C9 ? bmse000665 5 11 1 ? ? 1.686 ? ? ? 1 1 1 1 H23 ? bmse000665 5 11 2 ? ? 32.318 ? ? ? 1 1 1 1 C4 ? bmse000665 5 12 1 ? ? 1.483 ? ? ? 1 1 1 1 H25 ? bmse000665 5 12 1 ? ? 1.483 ? ? ? 1 1 1 1 H26 ? bmse000665 5 12 1 ? ? 1.483 ? ? ? 1 1 1 1 H27 ? bmse000665 5 12 1 ? ? 1.483 ? ? ? 1 1 1 1 H28 ? bmse000665 5 12 1 ? ? 1.483 ? ? ? 1 1 1 1 H31 ? bmse000665 5 12 1 ? ? 1.483 ? ? ? 1 1 1 1 H32 ? bmse000665 5 12 1 ? ? 1.483 ? ? ? 1 1 1 1 H33 ? bmse000665 5 12 1 ? ? 1.483 ? ? ? 1 1 1 1 H34 ? bmse000665 5 12 1 ? ? 1.483 ? ? ? 1 1 1 1 H46 ? bmse000665 5 12 1 ? ? 1.483 ? ? ? 1 1 1 1 H47 ? bmse000665 5 12 2 ? ? 32.453 ? ? ? 1 1 1 1 C11 ? bmse000665 5 12 2 ? ? 32.453 ? ? ? 1 1 1 1 C13 ? bmse000665 5 12 2 ? ? 32.453 ? ? ? 1 1 1 1 C20 ? bmse000665 5 12 2 ? ? 32.453 ? ? ? 1 1 1 1 C8 ? bmse000665 5 12 2 ? ? 32.453 ? ? ? 1 1 1 1 C9 ? bmse000665 5 13 1 ? ? 1.238 ? ? ? 1 1 1 1 H25 ? bmse000665 5 13 1 ? ? 1.238 ? ? ? 1 1 1 1 H26 ? bmse000665 5 13 1 ? ? 1.238 ? ? ? 1 1 1 1 H27 ? bmse000665 5 13 1 ? ? 1.238 ? ? ? 1 1 1 1 H28 ? bmse000665 5 13 1 ? ? 1.238 ? ? ? 1 1 1 1 H31 ? bmse000665 5 13 1 ? ? 1.238 ? ? ? 1 1 1 1 H32 ? bmse000665 5 13 1 ? ? 1.238 ? ? ? 1 1 1 1 H33 ? bmse000665 5 13 1 ? ? 1.238 ? ? ? 1 1 1 1 H34 ? bmse000665 5 13 1 ? ? 1.238 ? ? ? 1 1 1 1 H46 ? bmse000665 5 13 1 ? ? 1.238 ? ? ? 1 1 1 1 H47 ? bmse000665 5 13 2 ? ? 32.363 ? ? ? 1 1 1 1 C11 ? bmse000665 5 13 2 ? ? 32.363 ? ? ? 1 1 1 1 C13 ? bmse000665 5 13 2 ? ? 32.363 ? ? ? 1 1 1 1 C20 ? bmse000665 5 13 2 ? ? 32.363 ? ? ? 1 1 1 1 C8 ? bmse000665 5 13 2 ? ? 32.363 ? ? ? 1 1 1 1 C9 ? bmse000665 5 14 1 ? ? 1.683 ? ? ? 1 1 1 1 H25 ? bmse000665 5 14 1 ? ? 1.683 ? ? ? 1 1 1 1 H26 ? bmse000665 5 14 1 ? ? 1.683 ? ? ? 1 1 1 1 H27 ? bmse000665 5 14 1 ? ? 1.683 ? ? ? 1 1 1 1 H28 ? bmse000665 5 14 1 ? ? 1.683 ? ? ? 1 1 1 1 H31 ? bmse000665 5 14 1 ? ? 1.683 ? ? ? 1 1 1 1 H32 ? bmse000665 5 14 1 ? ? 1.683 ? ? ? 1 1 1 1 H33 ? bmse000665 5 14 1 ? ? 1.683 ? ? ? 1 1 1 1 H34 ? bmse000665 5 14 1 ? ? 1.683 ? ? ? 1 1 1 1 H46 ? bmse000665 5 14 1 ? ? 1.683 ? ? ? 1 1 1 1 H47 ? bmse000665 5 14 2 ? ? 31.331 ? ? ? 1 1 1 1 C11 ? bmse000665 5 14 2 ? ? 31.331 ? ? ? 1 1 1 1 C13 ? bmse000665 5 14 2 ? ? 31.331 ? ? ? 1 1 1 1 C20 ? bmse000665 5 14 2 ? ? 31.331 ? ? ? 1 1 1 1 C8 ? bmse000665 5 14 2 ? ? 31.331 ? ? ? 1 1 1 1 C9 ? bmse000665 5 15 1 ? ? 2.120 ? ? ? 1 1 1 1 H25 ? bmse000665 5 15 1 ? ? 2.120 ? ? ? 1 1 1 1 H26 ? bmse000665 5 15 1 ? ? 2.120 ? ? ? 1 1 1 1 H27 ? bmse000665 5 15 1 ? ? 2.120 ? ? ? 1 1 1 1 H28 ? bmse000665 5 15 1 ? ? 2.120 ? ? ? 1 1 1 1 H31 ? bmse000665 5 15 1 ? ? 2.120 ? ? ? 1 1 1 1 H32 ? bmse000665 5 15 1 ? ? 2.120 ? ? ? 1 1 1 1 H33 ? bmse000665 5 15 1 ? ? 2.120 ? ? ? 1 1 1 1 H34 ? bmse000665 5 15 1 ? ? 2.120 ? ? ? 1 1 1 1 H46 ? bmse000665 5 15 1 ? ? 2.120 ? ? ? 1 1 1 1 H47 ? bmse000665 5 15 2 ? ? 31.510 ? ? ? 1 1 1 1 C11 ? bmse000665 5 15 2 ? ? 31.510 ? ? ? 1 1 1 1 C13 ? bmse000665 5 15 2 ? ? 31.510 ? ? ? 1 1 1 1 C20 ? bmse000665 5 15 2 ? ? 31.510 ? ? ? 1 1 1 1 C8 ? bmse000665 5 15 2 ? ? 31.510 ? ? ? 1 1 1 1 C9 ? bmse000665 5 16 1 ? ? 1.962 ? ? ? 1 1 1 1 H29 ? bmse000665 5 16 1 ? ? 1.962 ? ? ? 1 1 1 1 H30 ? bmse000665 5 16 2 ? ? 22.317 ? ? ? 1 1 1 1 C10 ? bmse000665 5 17 1 ? ? 1.587 ? ? ? 1 1 1 1 H29 ? bmse000665 5 17 1 ? ? 1.587 ? ? ? 1 1 1 1 H30 ? bmse000665 5 17 2 ? ? 22.213 ? ? ? 1 1 1 1 C10 ? bmse000665 5 18 1 ? ? 1.675 ? ? ? 1 1 1 1 H25 ? bmse000665 5 18 1 ? ? 1.675 ? ? ? 1 1 1 1 H26 ? bmse000665 5 18 1 ? ? 1.675 ? ? ? 1 1 1 1 H27 ? bmse000665 5 18 1 ? ? 1.675 ? ? ? 1 1 1 1 H28 ? bmse000665 5 18 1 ? ? 1.675 ? ? ? 1 1 1 1 H31 ? bmse000665 5 18 1 ? ? 1.675 ? ? ? 1 1 1 1 H32 ? bmse000665 5 18 1 ? ? 1.675 ? ? ? 1 1 1 1 H33 ? bmse000665 5 18 1 ? ? 1.675 ? ? ? 1 1 1 1 H34 ? bmse000665 5 18 1 ? ? 1.675 ? ? ? 1 1 1 1 H46 ? bmse000665 5 18 1 ? ? 1.675 ? ? ? 1 1 1 1 H47 ? bmse000665 5 18 2 ? ? 21.175 ? ? ? 1 1 1 1 C11 ? bmse000665 5 18 2 ? ? 21.175 ? ? ? 1 1 1 1 C13 ? bmse000665 5 18 2 ? ? 21.175 ? ? ? 1 1 1 1 C20 ? bmse000665 5 18 2 ? ? 21.175 ? ? ? 1 1 1 1 C8 ? bmse000665 5 18 2 ? ? 21.175 ? ? ? 1 1 1 1 C9 ? bmse000665 5 19 1 ? ? 1.524 ? ? ? 1 1 1 1 H25 ? bmse000665 5 19 1 ? ? 1.524 ? ? ? 1 1 1 1 H26 ? bmse000665 5 19 1 ? ? 1.524 ? ? ? 1 1 1 1 H27 ? bmse000665 5 19 1 ? ? 1.524 ? ? ? 1 1 1 1 H28 ? bmse000665 5 19 1 ? ? 1.524 ? ? ? 1 1 1 1 H31 ? bmse000665 5 19 1 ? ? 1.524 ? ? ? 1 1 1 1 H32 ? bmse000665 5 19 1 ? ? 1.524 ? ? ? 1 1 1 1 H33 ? bmse000665 5 19 1 ? ? 1.524 ? ? ? 1 1 1 1 H34 ? bmse000665 5 19 1 ? ? 1.524 ? ? ? 1 1 1 1 H46 ? bmse000665 5 19 1 ? ? 1.524 ? ? ? 1 1 1 1 H47 ? bmse000665 5 19 2 ? ? 20.968 ? ? ? 1 1 1 1 C11 ? bmse000665 5 19 2 ? ? 20.968 ? ? ? 1 1 1 1 C13 ? bmse000665 5 19 2 ? ? 20.968 ? ? ? 1 1 1 1 C20 ? bmse000665 5 19 2 ? ? 20.968 ? ? ? 1 1 1 1 C8 ? bmse000665 5 19 2 ? ? 20.968 ? ? ? 1 1 1 1 C9 ? bmse000665 5 20 1 ? ? 1.052 ? ? ? 1 1 1 1 H41 ? bmse000665 5 20 1 ? ? 1.052 ? ? ? 1 1 1 1 H42 ? bmse000665 5 20 1 ? ? 1.052 ? ? ? 1 1 1 1 H43 ? bmse000665 5 20 2 ? ? 19.774 ? ? ? 1 1 1 1 C18 ? bmse000665 5 21 1 ? ? 0.868 ? ? ? 1 1 1 1 H38 ? bmse000665 5 21 1 ? ? 0.868 ? ? ? 1 1 1 1 H39 ? bmse000665 5 21 1 ? ? 0.868 ? ? ? 1 1 1 1 H40 ? bmse000665 5 21 2 ? ? 13.702 ? ? ? 1 1 1 1 C17 ? bmse000665 5 22 1 ? ? 2.220 ? ? ? 1 1 1 1 H44 ? bmse000665 5 22 1 ? ? 2.220 ? ? ? 1 1 1 1 H45 ? bmse000665 5 22 2 ? ? 71.498 ? ? ? 1 1 1 1 C21 ? bmse000665 5 23 1 ? ? 3.410 ? ? ? 1 1 1 1 H48 ? bmse000665 5 23 2 ? ? 43.304 ? ? ? 1 1 1 1 C19 ? bmse000665 5 24 1 ? ? 1.321 ? ? ? 1 1 1 1 H24 ? bmse000665 5 24 2 ? ? 22.418 ? ? ? 1 1 1 1 C10 ? bmse000665 5 25 1 ? ? 2.395 ? ? ? 1 1 1 1 H35 ? bmse000665 5 25 1 ? ? 2.395 ? ? ? 1 1 1 1 H36 ? bmse000665 5 25 2 ? ? 22.328 ? ? ? 1 1 1 1 C10 ? bmse000665 5 stop_ save_