data_bmse000665 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000665 _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.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.Format_type _Release.Format_version _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 2009-12-02 update BMRB 'Removed empty loops for database compliance' bmse000665 3 . . 2010-11-16 2009-12-02 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000665 4 . . 2010-11-30 2009-12-02 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000665 5 . . 2011-04-04 2009-12-02 update BMRB 'Added Provenance tag to chem_comp' bmse000665 6 . . 2011-09-09 2009-12-02 update BMRB 'Brought up to date with latest Dictionary' bmse000665 7 . . 2011-12-14 2009-12-02 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000665 8 . . 2011-12-16 2009-12-02 update BMRB 'Standardized solvent' bmse000665 9 . . 2012-05-25 2009-12-02 update BMRB 'Updating transitions; fixed peak description' bmse000665 10 . . 2012-06-05 2009-12-02 update BMRB 'removed existing assignments, existing spectral peaks' bmse000665 11 . . 2012-06-05 2009-12-02 update BMRB 'Updating transitions; fixed peak description' bmse000665 12 . . 2012-06-14 2009-12-02 update BMRB 'removed existing assignments, existing spectral peaks' bmse000665 13 . . 2012-06-14 2009-12-02 update BMRB 'Updating transitions; fixed peak description' bmse000665 14 . . 2012-06-19 2009-12-02 update BMRB 'removed existing assignments, existing spectral peaks' bmse000665 15 . . 2012-06-19 2009-12-02 update BMRB 'Updating transitions; fixed peak description' bmse000665 16 . . 2012-07-24 2009-12-02 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000665 17 . . 2012-09-13 2009-12-02 update BMRB 'Added PubChem SID 111677803 to database loop' bmse000665 18 . . 2012-10-17 2009-12-02 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000665 19 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000665 20 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000665 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 trans_dehydroandrosterone 1 $trans_dehydroandrosterone yes native no no bmse000665 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_trans_dehydroandrosterone _Entity.Sf_category entity _Entity.Sf_framecode trans_dehydroandrosterone _Entity.Entry_ID bmse000665 _Entity.ID 1 _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_ #################### # 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 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.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $trans_dehydroandrosterone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000665 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 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $trans_dehydroandrosterone 'chemical synthesis' bmse000665 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 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.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.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 bmse000665.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000665.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 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/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 ; INCHI na na bmse000665 1 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 INCHI ALATIS 3.003 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.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 O21 O 9.1857 2.1767 1 bmse000665 1 O20 O 2.5357 -2.1309 2 bmse000665 1 C16 C 6.1968 -0.0785 3 bmse000665 1 C14 C 7.0628 -0.5785 4 bmse000665 1 C15 C 7.9288 -0.0785 5 bmse000665 1 C19 C 7.9288 0.9215 6 bmse000665 1 C18 C 5.2868 -0.5854 7 bmse000665 1 C8 C 6.1968 0.9215 8 bmse000665 1 C10 C 7.0628 1.4215 9 bmse000665 1 C5 C 8.8750 -0.3833 10 bmse000665 1 C4 C 7.0789 -1.6201 11 bmse000665 1 C12 C 5.2787 -1.6270 12 bmse000665 1 C9 C 4.3599 -0.0213 13 bmse000665 1 C17 C 8.8750 1.2262 14 bmse000665 1 C6 C 9.4587 0.4215 15 bmse000665 1 C3 C 6.1808 -2.1478 16 bmse000665 1 C2 C 7.9288 1.9215 17 bmse000665 1 C1 C 5.2945 0.4146 18 bmse000665 1 C11 C 4.3433 -2.1767 19 bmse000665 1 C7 C 3.4121 -0.5493 20 bmse000665 1 C13 C 3.4037 -1.6342 21 bmse000665 1 H48 H 6.9329 0.3465 22 bmse000665 1 H46 H 7.8022 -0.9979 23 bmse000665 1 H47 H 8.0188 -0.9238 24 bmse000665 1 H37 H 5.9847 1.5041 25 bmse000665 1 H38 H 5.5862 0.8138 26 bmse000665 1 H41 H 7.4613 1.8964 27 bmse000665 1 H42 H 6.6643 1.8964 28 bmse000665 1 H31 H 8.6240 -0.9502 29 bmse000665 1 H32 H 9.4124 -0.6925 30 bmse000665 1 H29 H 7.2969 -2.2005 31 bmse000665 1 H30 H 7.6880 -1.5046 32 bmse000665 1 H39 H 4.7681 0.4454 33 bmse000665 1 H40 H 3.9700 0.4607 34 bmse000665 1 H33 H 9.9195 0.0067 35 bmse000665 1 H34 H 9.9195 0.8362 36 bmse000665 1 H28 H 6.1832 -2.7678 37 bmse000665 1 H27 H 8.5488 1.9215 38 bmse000665 1 H26 H 7.9288 2.5415 39 bmse000665 1 H25 H 7.3088 1.9215 40 bmse000665 1 H22 H 5.9145 0.4098 41 bmse000665 1 H23 H 5.2993 1.0346 42 bmse000665 1 H24 H 4.6745 0.4194 43 bmse000665 1 H43 H 3.9460 -2.6527 44 bmse000665 1 H44 H 4.7443 -2.6496 45 bmse000665 1 H35 H 3.2075 0.0360 46 bmse000665 1 H36 H 2.8004 -0.6506 47 bmse000665 1 H45 H 2.8686 -1.3211 48 bmse000665 1 H49 H 2.0000 -1.8188 49 bmse000665 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O21 O1 BMRB bmse000665 1 O20 O2 BMRB bmse000665 1 C16 C3 BMRB bmse000665 1 C14 C4 BMRB bmse000665 1 C15 C5 BMRB bmse000665 1 C19 C6 BMRB bmse000665 1 C18 C7 BMRB bmse000665 1 C8 C8 BMRB bmse000665 1 C10 C9 BMRB bmse000665 1 C5 C10 BMRB bmse000665 1 C4 C11 BMRB bmse000665 1 C12 C12 BMRB bmse000665 1 C9 C13 BMRB bmse000665 1 C17 C14 BMRB bmse000665 1 C6 C15 BMRB bmse000665 1 C3 C16 BMRB bmse000665 1 C2 C17 BMRB bmse000665 1 C1 C18 BMRB bmse000665 1 C11 C19 BMRB bmse000665 1 C7 C20 BMRB bmse000665 1 C13 C21 BMRB bmse000665 1 H48 H22 BMRB bmse000665 1 H46 H23 BMRB bmse000665 1 H47 H24 BMRB bmse000665 1 H37 H25 BMRB bmse000665 1 H38 H26 BMRB bmse000665 1 H41 H27 BMRB bmse000665 1 H42 H28 BMRB bmse000665 1 H31 H29 BMRB bmse000665 1 H32 H30 BMRB bmse000665 1 H29 H31 BMRB bmse000665 1 H30 H32 BMRB bmse000665 1 H39 H33 BMRB bmse000665 1 H40 H34 BMRB bmse000665 1 H33 H35 BMRB bmse000665 1 H34 H36 BMRB bmse000665 1 H28 H37 BMRB bmse000665 1 H27 H38 BMRB bmse000665 1 H26 H39 BMRB bmse000665 1 H25 H40 BMRB bmse000665 1 H22 H41 BMRB bmse000665 1 H23 H42 BMRB bmse000665 1 H24 H43 BMRB bmse000665 1 H43 H44 BMRB bmse000665 1 H44 H45 BMRB bmse000665 1 H35 H46 BMRB bmse000665 1 H36 H47 BMRB bmse000665 1 H45 H48 BMRB bmse000665 1 H49 H49 BMRB bmse000665 1 O21 O21 ALATIS bmse000665 1 O20 O20 ALATIS bmse000665 1 C16 C16 ALATIS bmse000665 1 C14 C14 ALATIS bmse000665 1 C15 C15 ALATIS bmse000665 1 C19 C19 ALATIS bmse000665 1 C18 C18 ALATIS bmse000665 1 C8 C8 ALATIS bmse000665 1 C10 C10 ALATIS bmse000665 1 C5 C5 ALATIS bmse000665 1 C4 C4 ALATIS bmse000665 1 C12 C12 ALATIS bmse000665 1 C9 C9 ALATIS bmse000665 1 C17 C17 ALATIS bmse000665 1 C6 C6 ALATIS bmse000665 1 C3 C3 ALATIS bmse000665 1 C2 C2 ALATIS bmse000665 1 C1 C1 ALATIS bmse000665 1 C11 C11 ALATIS bmse000665 1 C7 C7 ALATIS bmse000665 1 C13 C13 ALATIS bmse000665 1 H48 H48 ALATIS bmse000665 1 H46 H46 ALATIS bmse000665 1 H47 H47 ALATIS bmse000665 1 H37 H37 ALATIS bmse000665 1 H38 H38 ALATIS bmse000665 1 H41 H41 ALATIS bmse000665 1 H42 H42 ALATIS bmse000665 1 H31 H31 ALATIS bmse000665 1 H32 H32 ALATIS bmse000665 1 H29 H29 ALATIS bmse000665 1 H30 H30 ALATIS bmse000665 1 H39 H39 ALATIS bmse000665 1 H40 H40 ALATIS bmse000665 1 H33 H33 ALATIS bmse000665 1 H34 H34 ALATIS bmse000665 1 H28 H28 ALATIS bmse000665 1 H27 H27 ALATIS bmse000665 1 H26 H26 ALATIS bmse000665 1 H25 H25 ALATIS bmse000665 1 H22 H22 ALATIS bmse000665 1 H23 H23 ALATIS bmse000665 1 H24 H24 ALATIS bmse000665 1 H43 H43 ALATIS bmse000665 1 H44 H44 ALATIS bmse000665 1 H35 H35 ALATIS bmse000665 1 H36 H36 ALATIS bmse000665 1 H45 H45 ALATIS bmse000665 1 H49 H49 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O21 C17 bmse000665 1 2 covalent SING C13 O20 bmse000665 1 3 covalent SING O20 H49 bmse000665 1 4 covalent SING C16 C14 bmse000665 1 5 covalent SING C16 C18 bmse000665 1 6 covalent SING C16 C8 bmse000665 1 7 covalent SING C16 H48 bmse000665 1 8 covalent SING C14 C15 bmse000665 1 9 covalent SING C14 C4 bmse000665 1 10 covalent SING C14 H46 bmse000665 1 11 covalent SING C15 C19 bmse000665 1 12 covalent SING C15 C5 bmse000665 1 13 covalent SING C15 H47 bmse000665 1 14 covalent SING C19 C10 bmse000665 1 15 covalent SING C19 C17 bmse000665 1 16 covalent SING C19 C2 bmse000665 1 17 covalent SING C18 C12 bmse000665 1 18 covalent SING C18 C9 bmse000665 1 19 covalent SING C18 C1 bmse000665 1 20 covalent SING C8 C10 bmse000665 1 21 covalent SING C8 H37 bmse000665 1 22 covalent SING C8 H38 bmse000665 1 23 covalent SING C10 H41 bmse000665 1 24 covalent SING C10 H42 bmse000665 1 25 covalent SING C5 C6 bmse000665 1 26 covalent SING C5 H31 bmse000665 1 27 covalent SING C5 H32 bmse000665 1 28 covalent SING C4 C3 bmse000665 1 29 covalent SING C4 H29 bmse000665 1 30 covalent SING C4 H30 bmse000665 1 31 covalent DOUB C12 C3 bmse000665 1 32 covalent SING C12 C11 bmse000665 1 33 covalent SING C9 C7 bmse000665 1 34 covalent SING C9 H39 bmse000665 1 35 covalent SING C9 H40 bmse000665 1 36 covalent SING C17 C6 bmse000665 1 37 covalent SING C6 H33 bmse000665 1 38 covalent SING C6 H34 bmse000665 1 39 covalent SING C3 H28 bmse000665 1 40 covalent SING C2 H27 bmse000665 1 41 covalent SING C2 H26 bmse000665 1 42 covalent SING C2 H25 bmse000665 1 43 covalent SING C1 H22 bmse000665 1 44 covalent SING C1 H23 bmse000665 1 45 covalent SING C1 H24 bmse000665 1 46 covalent SING C11 C13 bmse000665 1 47 covalent SING C11 H43 bmse000665 1 48 covalent SING C11 H44 bmse000665 1 49 covalent SING C7 C13 bmse000665 1 50 covalent SING C7 H35 bmse000665 1 51 covalent SING C7 H36 bmse000665 1 52 covalent SING C13 H45 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.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 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_ ####################### # 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 bmse000665 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000665 1 temperature 298 K bmse000665 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000665 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' 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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000665 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000665 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000665 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000665 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000665 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000665 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000665 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000665 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000665 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000665 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000665 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000665 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000665 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000665 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000665 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000665 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000665 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000665 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000665 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C16 C 13 51.344 1 C3 bmse000665 1 2 1 1 1 C14 C 13 32.303 1 C4 bmse000665 1 3 1 1 1 C15 C 13 52.471 1 C5 bmse000665 1 4 1 1 1 C19 C 13 47.921 1 C6 bmse000665 1 5 1 1 1 C18 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 C10 C 13 38.148 4 C9 bmse000665 1 11 1 1 1 C10 C 13 32.453 4 C9 bmse000665 1 12 1 1 1 C10 C 13 31.471 4 C9 bmse000665 1 13 1 1 1 C10 C 13 21.097 4 C9 bmse000665 1 14 1 1 1 C5 C 13 22.421 1 C10 bmse000665 1 15 1 1 1 C4 C 13 38.148 4 C11 bmse000665 1 16 1 1 1 C4 C 13 32.453 4 C11 bmse000665 1 17 1 1 1 C4 C 13 31.471 4 C11 bmse000665 1 18 1 1 1 C4 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 C9 C 13 38.148 4 C13 bmse000665 1 21 1 1 1 C9 C 13 32.453 4 C13 bmse000665 1 22 1 1 1 C9 C 13 31.471 4 C13 bmse000665 1 23 1 1 1 C9 C 13 21.097 4 C13 bmse000665 1 24 1 1 1 C6 C 13 36.009 1 C15 bmse000665 1 25 1 1 1 C3 C 13 121.121 1 C16 bmse000665 1 26 1 1 1 C2 C 13 13.766 1 C17 bmse000665 1 27 1 1 1 C1 C 13 19.792 1 C18 bmse000665 1 28 1 1 1 C11 C 13 43.278 1 C19 bmse000665 1 29 1 1 1 C7 C 13 38.148 4 C20 bmse000665 1 30 1 1 1 C7 C 13 32.453 4 C20 bmse000665 1 31 1 1 1 C7 C 13 31.471 4 C20 bmse000665 1 32 1 1 1 C7 C 13 21.097 4 C20 bmse000665 1 33 1 1 1 C13 C 13 71.592 1 C21 bmse000665 1 34 1 1 1 H48 H 1 1.010 1 H22 bmse000665 1 35 1 1 1 H46 H 1 1.678 1 H23 bmse000665 1 36 1 1 1 H47 H 1 1.328 1 H24 bmse000665 1 37 1 1 1 H37 H 1 2.118 4 H25 bmse000665 1 38 1 1 1 H37 H 1 1.865 4 H25 bmse000665 1 39 1 1 1 H37 H 1 1.768 4 H25 bmse000665 1 40 1 1 1 H37 H 1 1.239 4 H25 bmse000665 1 41 1 1 1 H37 H 1 1.093 4 H25 bmse000665 1 42 1 1 1 H37 H 1 1.678 4 H25 bmse000665 1 43 1 1 1 H37 H 1 1.538 4 H25 bmse000665 1 44 1 1 1 H37 H 1 2.118 4 H25 bmse000665 1 45 1 1 1 H38 H 1 2.118 4 H26 bmse000665 1 46 1 1 1 H38 H 1 1.865 4 H26 bmse000665 1 47 1 1 1 H38 H 1 1.768 4 H26 bmse000665 1 48 1 1 1 H38 H 1 1.239 4 H26 bmse000665 1 49 1 1 1 H38 H 1 1.093 4 H26 bmse000665 1 50 1 1 1 H38 H 1 1.678 4 H26 bmse000665 1 51 1 1 1 H38 H 1 1.538 4 H26 bmse000665 1 52 1 1 1 H38 H 1 2.118 4 H26 bmse000665 1 53 1 1 1 H41 H 1 2.118 4 H27 bmse000665 1 54 1 1 1 H41 H 1 1.865 4 H27 bmse000665 1 55 1 1 1 H41 H 1 1.768 4 H27 bmse000665 1 56 1 1 1 H41 H 1 1.239 4 H27 bmse000665 1 57 1 1 1 H41 H 1 1.093 4 H27 bmse000665 1 58 1 1 1 H41 H 1 1.678 4 H27 bmse000665 1 59 1 1 1 H41 H 1 1.538 4 H27 bmse000665 1 60 1 1 1 H41 H 1 2.118 4 H27 bmse000665 1 61 1 1 1 H42 H 1 2.118 4 H28 bmse000665 1 62 1 1 1 H42 H 1 1.865 4 H28 bmse000665 1 63 1 1 1 H42 H 1 1.768 4 H28 bmse000665 1 64 1 1 1 H42 H 1 1.239 4 H28 bmse000665 1 65 1 1 1 H42 H 1 1.093 4 H28 bmse000665 1 66 1 1 1 H42 H 1 1.678 4 H28 bmse000665 1 67 1 1 1 H42 H 1 1.538 4 H28 bmse000665 1 68 1 1 1 H42 H 1 2.118 4 H28 bmse000665 1 69 1 1 1 H31 H 1 1.991 1 H29 bmse000665 1 70 1 1 1 H32 H 1 1.991 1 H30 bmse000665 1 71 1 1 1 H29 H 1 2.118 4 H31 bmse000665 1 72 1 1 1 H29 H 1 1.865 4 H31 bmse000665 1 73 1 1 1 H29 H 1 1.768 4 H31 bmse000665 1 74 1 1 1 H29 H 1 1.239 4 H31 bmse000665 1 75 1 1 1 H29 H 1 1.093 4 H31 bmse000665 1 76 1 1 1 H29 H 1 1.678 4 H31 bmse000665 1 77 1 1 1 H29 H 1 1.538 4 H31 bmse000665 1 78 1 1 1 H30 H 1 2.118 4 H32 bmse000665 1 79 1 1 1 H30 H 1 1.865 4 H32 bmse000665 1 80 1 1 1 H30 H 1 1.768 4 H32 bmse000665 1 81 1 1 1 H30 H 1 1.239 4 H32 bmse000665 1 82 1 1 1 H30 H 1 1.093 4 H32 bmse000665 1 83 1 1 1 H30 H 1 1.678 4 H32 bmse000665 1 84 1 1 1 H30 H 1 1.538 4 H32 bmse000665 1 85 1 1 1 H39 H 1 2.118 4 H33 bmse000665 1 86 1 1 1 H39 H 1 1.865 4 H33 bmse000665 1 87 1 1 1 H39 H 1 1.768 4 H33 bmse000665 1 88 1 1 1 H39 H 1 1.239 4 H33 bmse000665 1 89 1 1 1 H39 H 1 1.093 4 H33 bmse000665 1 90 1 1 1 H39 H 1 1.678 4 H33 bmse000665 1 91 1 1 1 H39 H 1 1.538 4 H33 bmse000665 1 92 1 1 1 H40 H 1 2.118 4 H34 bmse000665 1 93 1 1 1 H40 H 1 1.865 4 H34 bmse000665 1 94 1 1 1 H40 H 1 1.768 4 H34 bmse000665 1 95 1 1 1 H40 H 1 1.239 4 H34 bmse000665 1 96 1 1 1 H40 H 1 1.093 4 H34 bmse000665 1 97 1 1 1 H40 H 1 1.678 4 H34 bmse000665 1 98 1 1 1 H40 H 1 1.538 4 H34 bmse000665 1 99 1 1 1 H33 H 1 2.4039 1 H35 bmse000665 1 100 1 1 1 H33 H 1 1.991 1 H35 bmse000665 1 101 1 1 1 H34 H 1 2.4039 1 H36 bmse000665 1 102 1 1 1 H34 H 1 1.991 1 H36 bmse000665 1 103 1 1 1 H28 H 1 5.359 1 H37 bmse000665 1 104 1 1 1 H27 H 1 0.866 1 H38 bmse000665 1 105 1 1 1 H26 H 1 0.866 1 H39 bmse000665 1 106 1 1 1 H25 H 1 0.866 1 H40 bmse000665 1 107 1 1 1 H22 H 1 1.052 1 H41 bmse000665 1 108 1 1 1 H23 H 1 1.052 1 H42 bmse000665 1 109 1 1 1 H24 H 1 1.052 1 H43 bmse000665 1 110 1 1 1 H43 H 1 2.233 1 H44 bmse000665 1 111 1 1 1 H44 H 1 2.233 1 H45 bmse000665 1 112 1 1 1 H35 H 1 2.118 4 H46 bmse000665 1 113 1 1 1 H35 H 1 1.865 4 H46 bmse000665 1 114 1 1 1 H35 H 1 1.768 4 H46 bmse000665 1 115 1 1 1 H35 H 1 1.239 4 H46 bmse000665 1 116 1 1 1 H35 H 1 1.093 4 H46 bmse000665 1 117 1 1 1 H35 H 1 1.678 4 H46 bmse000665 1 118 1 1 1 H35 H 1 1.538 4 H46 bmse000665 1 119 1 1 1 H36 H 1 2.118 4 H47 bmse000665 1 120 1 1 1 H36 H 1 1.865 4 H47 bmse000665 1 121 1 1 1 H36 H 1 1.768 4 H47 bmse000665 1 122 1 1 1 H36 H 1 1.239 4 H47 bmse000665 1 123 1 1 1 H36 H 1 1.093 4 H47 bmse000665 1 124 1 1 1 H36 H 1 1.678 4 H47 bmse000665 1 125 1 1 1 H36 H 1 1.538 4 H47 bmse000665 1 126 1 1 1 H45 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_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000665 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000665 1 3 $software_3 bmse000665 1 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.359 1 1 1 1 H28 bmse000665 1 2 1 3.405 1 1 1 1 H45 bmse000665 1 3 1 2.404 1 1 1 1 H33 bmse000665 1 3 1 2.404 1 1 1 1 H34 bmse000665 1 4 1 2.233 1 1 1 1 H43 bmse000665 1 4 1 2.233 1 1 1 1 H44 bmse000665 1 5 1 2.118 1 1 1 1 H37 bmse000665 1 5 1 2.118 1 1 1 1 H38 bmse000665 1 5 1 2.118 1 1 1 1 H41 bmse000665 1 5 1 2.118 1 1 1 1 H42 bmse000665 1 5 1 2.118 1 1 1 1 H29 bmse000665 1 5 1 2.118 1 1 1 1 H30 bmse000665 1 5 1 2.118 1 1 1 1 H39 bmse000665 1 5 1 2.118 1 1 1 1 H40 bmse000665 1 5 1 2.118 1 1 1 1 H35 bmse000665 1 5 1 2.118 1 1 1 1 H36 bmse000665 1 6 1 1.991 1 1 1 1 H31 bmse000665 1 6 1 1.991 1 1 1 1 H32 bmse000665 1 6 1 1.991 1 1 1 1 H33 bmse000665 1 6 1 1.991 1 1 1 1 H34 bmse000665 1 7 1 1.865 1 1 1 1 H37 bmse000665 1 7 1 1.865 1 1 1 1 H38 bmse000665 1 7 1 1.865 1 1 1 1 H41 bmse000665 1 7 1 1.865 1 1 1 1 H42 bmse000665 1 7 1 1.865 1 1 1 1 H29 bmse000665 1 7 1 1.865 1 1 1 1 H30 bmse000665 1 7 1 1.865 1 1 1 1 H39 bmse000665 1 7 1 1.865 1 1 1 1 H40 bmse000665 1 7 1 1.865 1 1 1 1 H35 bmse000665 1 7 1 1.865 1 1 1 1 H36 bmse000665 1 8 1 1.768 1 1 1 1 H37 bmse000665 1 8 1 1.768 1 1 1 1 H38 bmse000665 1 8 1 1.768 1 1 1 1 H41 bmse000665 1 8 1 1.768 1 1 1 1 H42 bmse000665 1 8 1 1.768 1 1 1 1 H29 bmse000665 1 8 1 1.768 1 1 1 1 H30 bmse000665 1 8 1 1.768 1 1 1 1 H39 bmse000665 1 8 1 1.768 1 1 1 1 H40 bmse000665 1 8 1 1.768 1 1 1 1 H35 bmse000665 1 8 1 1.768 1 1 1 1 H36 bmse000665 1 9 1 1.678 1 1 1 1 H46 bmse000665 1 9 1 1.678 1 1 1 1 H37 bmse000665 1 9 1 1.678 1 1 1 1 H38 bmse000665 1 9 1 1.678 1 1 1 1 H41 bmse000665 1 9 1 1.678 1 1 1 1 H42 bmse000665 1 9 1 1.678 1 1 1 1 H29 bmse000665 1 9 1 1.678 1 1 1 1 H30 bmse000665 1 9 1 1.678 1 1 1 1 H39 bmse000665 1 9 1 1.678 1 1 1 1 H40 bmse000665 1 9 1 1.678 1 1 1 1 H35 bmse000665 1 9 1 1.678 1 1 1 1 H36 bmse000665 1 10 1 1.538 1 1 1 1 H37 bmse000665 1 10 1 1.538 1 1 1 1 H38 bmse000665 1 10 1 1.538 1 1 1 1 H41 bmse000665 1 10 1 1.538 1 1 1 1 H42 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 H29 bmse000665 1 10 1 1.538 1 1 1 1 H30 bmse000665 1 10 1 1.538 1 1 1 1 H39 bmse000665 1 10 1 1.538 1 1 1 1 H40 bmse000665 1 10 1 1.538 1 1 1 1 H35 bmse000665 1 10 1 1.538 1 1 1 1 H36 bmse000665 1 11 1 1.328 1 1 1 1 H47 bmse000665 1 12 1 1.239 1 1 1 1 H37 bmse000665 1 12 1 1.239 1 1 1 1 H38 bmse000665 1 12 1 1.239 1 1 1 1 H41 bmse000665 1 12 1 1.239 1 1 1 1 H42 bmse000665 1 12 1 1.239 1 1 1 1 H29 bmse000665 1 12 1 1.239 1 1 1 1 H30 bmse000665 1 12 1 1.239 1 1 1 1 H39 bmse000665 1 12 1 1.239 1 1 1 1 H40 bmse000665 1 12 1 1.239 1 1 1 1 H35 bmse000665 1 12 1 1.239 1 1 1 1 H36 bmse000665 1 13 1 1.093 1 1 1 1 H37 bmse000665 1 13 1 1.093 1 1 1 1 H38 bmse000665 1 13 1 1.093 1 1 1 1 H41 bmse000665 1 13 1 1.093 1 1 1 1 H42 bmse000665 1 13 1 1.093 1 1 1 1 H29 bmse000665 1 13 1 1.093 1 1 1 1 H30 bmse000665 1 13 1 1.093 1 1 1 1 H39 bmse000665 1 13 1 1.093 1 1 1 1 H40 bmse000665 1 13 1 1.093 1 1 1 1 H35 bmse000665 1 13 1 1.093 1 1 1 1 H36 bmse000665 1 14 1 1.052 1 1 1 1 H22 bmse000665 1 14 1 1.052 1 1 1 1 H23 bmse000665 1 14 1 1.052 1 1 1 1 H24 bmse000665 1 15 1 1.010 1 1 1 1 H48 bmse000665 1 16 1 0.866 1 1 1 1 H27 bmse000665 1 16 1 0.866 1 1 1 1 H26 bmse000665 1 16 1 0.866 1 1 1 1 H25 bmse000665 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000665 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000665 2 3 $software_3 bmse000665 2 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 142.513 1 1 1 1 C12 bmse000665 2 2 1 121.120 1 1 1 1 C3 bmse000665 2 3 1 71.596 1 1 1 1 C13 bmse000665 2 4 1 52.474 1 1 1 1 C15 bmse000665 2 5 1 51.350 1 1 1 1 C16 bmse000665 2 6 1 47.921 1 1 1 1 C19 bmse000665 2 7 1 43.278 1 1 1 1 C11 bmse000665 2 8 1 38.149 1 1 1 1 C4 bmse000665 2 8 1 38.149 1 1 1 1 C9 bmse000665 2 8 1 38.149 1 1 1 1 C7 bmse000665 2 8 1 38.149 1 1 1 1 C8 bmse000665 2 8 1 38.149 1 1 1 1 C10 bmse000665 2 9 1 37.455 1 1 1 1 C18 bmse000665 2 10 1 36.013 1 1 1 1 C6 bmse000665 2 11 1 32.453 1 1 1 1 C4 bmse000665 2 11 1 32.453 1 1 1 1 C9 bmse000665 2 11 1 32.453 1 1 1 1 C7 bmse000665 2 11 1 32.453 1 1 1 1 C8 bmse000665 2 11 1 32.453 1 1 1 1 C10 bmse000665 2 12 1 32.304 1 1 1 1 C14 bmse000665 2 13 1 31.474 1 1 1 1 C4 bmse000665 2 13 1 31.474 1 1 1 1 C9 bmse000665 2 13 1 31.474 1 1 1 1 C7 bmse000665 2 13 1 31.474 1 1 1 1 C8 bmse000665 2 13 1 31.474 1 1 1 1 C10 bmse000665 2 14 1 22.419 1 1 1 1 C5 bmse000665 2 15 1 21.103 1 1 1 1 C4 bmse000665 2 15 1 21.103 1 1 1 1 C9 bmse000665 2 15 1 21.103 1 1 1 1 C7 bmse000665 2 15 1 21.103 1 1 1 1 C8 bmse000665 2 15 1 21.103 1 1 1 1 C10 bmse000665 2 16 1 19.797 1 1 1 1 C1 bmse000665 2 17 1 13.765 1 1 1 1 C2 bmse000665 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000665 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000665 3 3 $software_3 bmse000665 3 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 121.121 1 1 1 1 C3 bmse000665 3 2 1 71.597 1 1 1 1 C13 bmse000665 3 3 1 52.475 1 1 1 1 C15 bmse000665 3 4 1 51.350 1 1 1 1 C16 bmse000665 3 5 1 32.305 1 1 1 1 C14 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000665 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000665 4 3 $software_3 bmse000665 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 121.121 1 1 1 1 C3 bmse000665 4 2 1 71.592 1 1 1 1 C13 bmse000665 4 3 1 52.471 1 1 1 1 C15 bmse000665 4 4 1 51.344 1 1 1 1 C16 bmse000665 4 5 1 43.278 1 1 1 1 C11 bmse000665 4 6 1 38.148 1 1 1 1 C4 bmse000665 4 6 1 38.148 1 1 1 1 C9 bmse000665 4 6 1 38.148 1 1 1 1 C7 bmse000665 4 6 1 38.148 1 1 1 1 C8 bmse000665 4 6 1 38.148 1 1 1 1 C10 bmse000665 4 7 1 36.009 1 1 1 1 C6 bmse000665 4 8 1 32.453 1 1 1 1 C4 bmse000665 4 8 1 32.453 1 1 1 1 C9 bmse000665 4 8 1 32.453 1 1 1 1 C7 bmse000665 4 8 1 32.453 1 1 1 1 C8 bmse000665 4 8 1 32.453 1 1 1 1 C10 bmse000665 4 9 1 32.303 1 1 1 1 C14 bmse000665 4 10 1 31.471 1 1 1 1 C4 bmse000665 4 10 1 31.471 1 1 1 1 C9 bmse000665 4 10 1 31.471 1 1 1 1 C7 bmse000665 4 10 1 31.471 1 1 1 1 C8 bmse000665 4 10 1 31.471 1 1 1 1 C10 bmse000665 4 11 1 22.421 1 1 1 1 C5 bmse000665 4 12 1 21.097 1 1 1 1 C4 bmse000665 4 12 1 21.097 1 1 1 1 C9 bmse000665 4 12 1 21.097 1 1 1 1 C7 bmse000665 4 12 1 21.097 1 1 1 1 C8 bmse000665 4 12 1 21.097 1 1 1 1 C10 bmse000665 4 13 1 19.792 1 1 1 1 C1 bmse000665 4 14 1 13.766 1 1 1 1 C2 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000665 5 3 $software_3 bmse000665 5 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.361 1 1 1 1 H28 bmse000665 5 1 2 121.103 1 1 1 1 C3 bmse000665 5 2 1 3.405 1 1 1 1 H45 bmse000665 5 2 2 71.473 1 1 1 1 C13 bmse000665 5 3 1 1.322 1 1 1 1 H47 bmse000665 5 3 2 52.519 1 1 1 1 C15 bmse000665 5 4 1 1.021 1 1 1 1 H48 bmse000665 5 4 2 51.335 1 1 1 1 C16 bmse000665 5 5 1 2.245 1 1 1 1 H43 bmse000665 5 5 1 2.245 1 1 1 1 H44 bmse000665 5 5 2 43.155 1 1 1 1 C11 bmse000665 5 6 1 1.866 1 1 1 1 H37 bmse000665 5 6 1 1.866 1 1 1 1 H38 bmse000665 5 6 1 1.866 1 1 1 1 H41 bmse000665 5 6 1 1.866 1 1 1 1 H42 bmse000665 5 6 1 1.866 1 1 1 1 H29 bmse000665 5 6 1 1.866 1 1 1 1 H30 bmse000665 5 6 1 1.866 1 1 1 1 H39 bmse000665 5 6 1 1.866 1 1 1 1 H40 bmse000665 5 6 1 1.866 1 1 1 1 H35 bmse000665 5 6 1 1.866 1 1 1 1 H36 bmse000665 5 6 2 38.140 1 1 1 1 C4 bmse000665 5 6 2 38.140 1 1 1 1 C9 bmse000665 5 6 2 38.140 1 1 1 1 C7 bmse000665 5 6 2 38.140 1 1 1 1 C8 bmse000665 5 6 2 38.140 1 1 1 1 C10 bmse000665 5 7 1 1.076 1 1 1 1 H37 bmse000665 5 7 1 1.076 1 1 1 1 H38 bmse000665 5 7 1 1.076 1 1 1 1 H41 bmse000665 5 7 1 1.076 1 1 1 1 H42 bmse000665 5 7 1 1.076 1 1 1 1 H29 bmse000665 5 7 1 1.076 1 1 1 1 H30 bmse000665 5 7 1 1.076 1 1 1 1 H39 bmse000665 5 7 1 1.076 1 1 1 1 H40 bmse000665 5 7 1 1.076 1 1 1 1 H35 bmse000665 5 7 1 1.076 1 1 1 1 H36 bmse000665 5 7 2 38.191 1 1 1 1 C4 bmse000665 5 7 2 38.191 1 1 1 1 C9 bmse000665 5 7 2 38.191 1 1 1 1 C7 bmse000665 5 7 2 38.191 1 1 1 1 C8 bmse000665 5 7 2 38.191 1 1 1 1 C10 bmse000665 5 8 1 2.403 1 1 1 1 H33 bmse000665 5 8 1 2.403 1 1 1 1 H34 bmse000665 5 8 2 36.053 1 1 1 1 C6 bmse000665 5 9 1 2.004 1 1 1 1 H33 bmse000665 5 9 1 2.004 1 1 1 1 H34 bmse000665 5 9 2 35.775 1 1 1 1 C6 bmse000665 5 10 1 1.769 1 1 1 1 H37 bmse000665 5 10 1 1.769 1 1 1 1 H38 bmse000665 5 10 1 1.769 1 1 1 1 H41 bmse000665 5 10 1 1.769 1 1 1 1 H42 bmse000665 5 10 1 1.769 1 1 1 1 H29 bmse000665 5 10 1 1.769 1 1 1 1 H30 bmse000665 5 10 1 1.769 1 1 1 1 H39 bmse000665 5 10 1 1.769 1 1 1 1 H40 bmse000665 5 10 1 1.769 1 1 1 1 H35 bmse000665 5 10 1 1.769 1 1 1 1 H36 bmse000665 5 10 2 32.408 1 1 1 1 C4 bmse000665 5 10 2 32.408 1 1 1 1 C9 bmse000665 5 10 2 32.408 1 1 1 1 C7 bmse000665 5 10 2 32.408 1 1 1 1 C8 bmse000665 5 10 2 32.408 1 1 1 1 C10 bmse000665 5 11 1 1.686 1 1 1 1 H46 bmse000665 5 11 2 32.318 1 1 1 1 C14 bmse000665 5 12 1 1.483 1 1 1 1 H37 bmse000665 5 12 1 1.483 1 1 1 1 H38 bmse000665 5 12 1 1.483 1 1 1 1 H41 bmse000665 5 12 1 1.483 1 1 1 1 H42 bmse000665 5 12 1 1.483 1 1 1 1 H29 bmse000665 5 12 1 1.483 1 1 1 1 H30 bmse000665 5 12 1 1.483 1 1 1 1 H39 bmse000665 5 12 1 1.483 1 1 1 1 H40 bmse000665 5 12 1 1.483 1 1 1 1 H35 bmse000665 5 12 1 1.483 1 1 1 1 H36 bmse000665 5 12 2 32.453 1 1 1 1 C4 bmse000665 5 12 2 32.453 1 1 1 1 C9 bmse000665 5 12 2 32.453 1 1 1 1 C7 bmse000665 5 12 2 32.453 1 1 1 1 C8 bmse000665 5 12 2 32.453 1 1 1 1 C10 bmse000665 5 13 1 1.238 1 1 1 1 H37 bmse000665 5 13 1 1.238 1 1 1 1 H38 bmse000665 5 13 1 1.238 1 1 1 1 H41 bmse000665 5 13 1 1.238 1 1 1 1 H42 bmse000665 5 13 1 1.238 1 1 1 1 H29 bmse000665 5 13 1 1.238 1 1 1 1 H30 bmse000665 5 13 1 1.238 1 1 1 1 H39 bmse000665 5 13 1 1.238 1 1 1 1 H40 bmse000665 5 13 1 1.238 1 1 1 1 H35 bmse000665 5 13 1 1.238 1 1 1 1 H36 bmse000665 5 13 2 32.363 1 1 1 1 C4 bmse000665 5 13 2 32.363 1 1 1 1 C9 bmse000665 5 13 2 32.363 1 1 1 1 C7 bmse000665 5 13 2 32.363 1 1 1 1 C8 bmse000665 5 13 2 32.363 1 1 1 1 C10 bmse000665 5 14 1 1.683 1 1 1 1 H37 bmse000665 5 14 1 1.683 1 1 1 1 H38 bmse000665 5 14 1 1.683 1 1 1 1 H41 bmse000665 5 14 1 1.683 1 1 1 1 H42 bmse000665 5 14 1 1.683 1 1 1 1 H29 bmse000665 5 14 1 1.683 1 1 1 1 H30 bmse000665 5 14 1 1.683 1 1 1 1 H39 bmse000665 5 14 1 1.683 1 1 1 1 H40 bmse000665 5 14 1 1.683 1 1 1 1 H35 bmse000665 5 14 1 1.683 1 1 1 1 H36 bmse000665 5 14 2 31.331 1 1 1 1 C4 bmse000665 5 14 2 31.331 1 1 1 1 C9 bmse000665 5 14 2 31.331 1 1 1 1 C7 bmse000665 5 14 2 31.331 1 1 1 1 C8 bmse000665 5 14 2 31.331 1 1 1 1 C10 bmse000665 5 15 1 2.120 1 1 1 1 H37 bmse000665 5 15 1 2.120 1 1 1 1 H38 bmse000665 5 15 1 2.120 1 1 1 1 H41 bmse000665 5 15 1 2.120 1 1 1 1 H42 bmse000665 5 15 1 2.120 1 1 1 1 H29 bmse000665 5 15 1 2.120 1 1 1 1 H30 bmse000665 5 15 1 2.120 1 1 1 1 H39 bmse000665 5 15 1 2.120 1 1 1 1 H40 bmse000665 5 15 1 2.120 1 1 1 1 H35 bmse000665 5 15 1 2.120 1 1 1 1 H36 bmse000665 5 15 2 31.510 1 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