data_bmse000735 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000735 _Entry.Title digoxigenin _Entry.Version_type update _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-31 _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 digoxigenin 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 ? ? bmse000735 2 Mark Anderson E. ? bmse000735 3 John Markley L. ? bmse000735 4 Ravi Rapolu ? ? bmse000735 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 bmse000735 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000735 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 113 bmse000735 "1H chemical shifts" 126 bmse000735 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-03-31 2010-03-31 original BMRB "Original spectra from MMC" bmse000735 2 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000735 3 2010-10-20 2010-10-20 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000735 4 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000735 5 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000735 6 2011-01-20 2011-01-20 update BMRB "Updated chem_comp and atom nomenclature to eliminate ions, hydrates, etc." bmse000735 7 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000735 8 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000735 9 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000735 10 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000735 11 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000735 12 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677866 to database loop" bmse000735 13 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000735 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000735 _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. ? bmse000735 1 2 T. Barrett T. ? ? bmse000735 1 3 D. Benson D. A. ? bmse000735 1 4 S. Bryant S. H. ? bmse000735 1 5 K. Canese K. ? ? bmse000735 1 6 V. Chetvenin V. ? ? bmse000735 1 7 D. Church D. M. ? bmse000735 1 8 M. DiCuccio M. ? ? bmse000735 1 9 R. Edgar R. ? ? bmse000735 1 10 S. Federhen S. ? ? bmse000735 1 11 L. Geer L. Y. ? bmse000735 1 12 W. Helmberg W. ? ? bmse000735 1 13 Y. Kapustin Y. ? ? bmse000735 1 14 D. Kenton D. L. ? bmse000735 1 15 O. Khovayko O. ? ? bmse000735 1 16 D. Lipman D. J. ? bmse000735 1 17 T. Madden T. L. ? bmse000735 1 18 D. Maglott D. R. ? bmse000735 1 19 J. Ostell J. ? ? bmse000735 1 20 K. Pruitt K. D. ? bmse000735 1 21 G. Schuler G. D. ? bmse000735 1 22 L. Schriml L. M. ? bmse000735 1 23 E. Sequeira E. ? ? bmse000735 1 24 S. Sherry S. T. ? bmse000735 1 25 K. Sirotkin K. ? ? bmse000735 1 26 A. Souvorov A. ? ? bmse000735 1 27 G. Starchenko G. ? ? bmse000735 1 28 T. Suzek T. O. ? bmse000735 1 29 R. Tatusov R. ? ? bmse000735 1 30 T. Tatusova T. A. ? bmse000735 1 31 L. Bagner L. ? ? bmse000735 1 32 E. Yaschenko E. ? ? bmse000735 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000735 _Assembly.ID 1 _Assembly.Name digoxigenin _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 digoxigenin 1 $digoxigenin yes native no no ? ? ? bmse000735 1 stop_ save_ save_digoxigenin _Entity.Sf_category entity _Entity.Sf_framecode digoxigenin _Entity.Entry_ID bmse000735 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name digoxigenin _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 bmse000735 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 bmse000735 _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 $digoxigenin . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000735 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 bmse000735 _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 $digoxigenin . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000735 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000735 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name digoxigenin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000735 _Chem_comp.PDB_code DOG _Chem_comp.InCHi_code ; InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/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 'C23 H34 O5' _Chem_comp.Formula_weight 390.51306 _Chem_comp.Formula_mono_iso_wt_nat 390.2406242019 _Chem_comp.Formula_mono_iso_wt_13C 413.3177854713 _Chem_comp.Formula_mono_iso_wt_15N 390.2406242019 _Chem_comp.Formula_mono_iso_wt_13C_15N 413.3177854713 _Chem_comp.Image_file_name standards/digoxigenin/lit/15478.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/digoxigenin/lit/15478.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 Digoxigenin synonym bmse000735 1 Lanadigigenin synonym bmse000735 1 5beta,20(22)-Cardenolide-3beta,12beta,14-triol synonym bmse000735 1 "3beta,12beta,14beta,21-Tetrahydroxy-20(22)-norcholenic acid lactone" synonym bmse000735 1 3beta,12beta,14-Trihydroxy-5beta,20(22)-cardenolide synonym bmse000735 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 ; 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one ; PUBCHEM_IUPAC_NAME bmse000735 1 ; 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000735 1 ; 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000735 1 ; 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one ; PUBCHEM_IUPAC_CAS_NAME bmse000735 1 ; 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3,12,14-tris(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000735 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O bmse000735 1 isomeric C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O bmse000735 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 ? ? ? ? 7.9288 -2.0254 bmse000735 1 O2 O ? ? ? ? 7.0628 1.4746 bmse000735 1 O3 O ? ? ? ? 2.5357 -3.0778 bmse000735 1 O4 O ? ? ? ? 9.1885 2.8479 bmse000735 1 O5 O ? ? ? ? 10.9491 3.1236 bmse000735 1 C6 C ? ? ? ? 7.9288 -1.0254 bmse000735 1 C7 C ? ? ? ? 7.0628 -1.5254 bmse000735 1 C8 C ? ? ? ? 7.9288 -0.0254 bmse000735 1 C9 C ? ? ? ? 6.1968 -1.0254 bmse000735 1 C10 C ? ? ? ? 5.2868 -1.5323 bmse000735 1 C11 C ? ? ? ? 7.0628 0.4746 bmse000735 1 C12 C ? ? ? ? 5.2787 -2.5739 bmse000735 1 C13 C ? ? ? ? 6.1968 -0.0254 bmse000735 1 C14 C ? ? ? ? 8.8750 0.2793 bmse000735 1 C15 C ? ? ? ? 8.8750 -1.3302 bmse000735 1 C16 C ? ? ? ? 7.0789 -2.5669 bmse000735 1 C17 C ? ? ? ? 6.1808 -3.0947 bmse000735 1 C18 C ? ? ? ? 9.4586 -0.5254 bmse000735 1 C19 C ? ? ? ? 4.3599 -0.9682 bmse000735 1 C20 C ? ? ? ? 7.9288 0.9746 bmse000735 1 C21 C ? ? ? ? 4.3433 -3.1236 bmse000735 1 C22 C ? ? ? ? 5.2945 -0.5323 bmse000735 1 C23 C ? ? ? ? 3.4120 -1.4961 bmse000735 1 C24 C ? ? ? ? 3.4037 -2.5811 bmse000735 1 C25 C ? ? ? ? 9.1857 1.2298 bmse000735 1 C26 C ? ? ? ? 8.5993 2.0399 bmse000735 1 C27 C ? ? ? ? 10.1373 1.5372 bmse000735 1 C28 C ? ? ? ? 10.1390 2.5372 bmse000735 1 H29 H ? ? ? ? 7.8022 -1.9447 bmse000735 1 H30 H ? ? ? ? 6.9329 -0.6004 bmse000735 1 H31 H ? ? ? ? 7.5997 0.7846 bmse000735 1 H32 H ? ? ? ? 5.2820 -3.4239 bmse000735 1 H33 H ? ? ? ? 5.9847 0.5572 bmse000735 1 H34 H ? ? ? ? 5.5862 -0.1331 bmse000735 1 H35 H ? ? ? ? 9.4875 0.3755 bmse000735 1 H36 H ? ? ? ? 8.6240 -1.8971 bmse000735 1 H37 H ? ? ? ? 9.4124 -1.6394 bmse000735 1 H38 H ? ? ? ? 7.2969 -3.1473 bmse000735 1 H39 H ? ? ? ? 7.6880 -2.4514 bmse000735 1 H40 H ? ? ? ? 5.7835 -3.5706 bmse000735 1 H41 H ? ? ? ? 6.5818 -3.5676 bmse000735 1 H42 H ? ? ? ? 9.9195 -0.9401 bmse000735 1 H43 H ? ? ? ? 9.9195 -0.1107 bmse000735 1 H44 H ? ? ? ? 4.7681 -0.5015 bmse000735 1 H45 H ? ? ? ? 3.9700 -0.4861 bmse000735 1 H46 H ? ? ? ? 8.5488 0.9746 bmse000735 1 H47 H ? ? ? ? 7.9288 1.5946 bmse000735 1 H48 H ? ? ? ? 7.3088 0.9746 bmse000735 1 H49 H ? ? ? ? 3.9460 -3.5996 bmse000735 1 H50 H ? ? ? ? 4.7443 -3.5965 bmse000735 1 H51 H ? ? ? ? 5.9145 -0.5371 bmse000735 1 H52 H ? ? ? ? 5.2993 0.0877 bmse000735 1 H53 H ? ? ? ? 4.6745 -0.5275 bmse000735 1 H54 H ? ? ? ? 3.2075 -0.9108 bmse000735 1 H55 H ? ? ? ? 2.8004 -1.5975 bmse000735 1 H56 H ? ? ? ? 2.8686 -2.2680 bmse000735 1 H57 H ? ? ? ? 8.4658 -2.3354 bmse000735 1 H58 H ? ? ? ? 6.5259 1.7846 bmse000735 1 H59 H ? ? ? ? 8.1393 2.4555 bmse000735 1 H60 H ? ? ? ? 8.1378 1.6258 bmse000735 1 H61 H ? ? ? ? 10.6383 1.1719 bmse000735 1 H62 H ? ? ? ? 2.0000 -2.7657 bmse000735 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 ? bmse000735 1 O2 O2 ? bmse000735 1 O3 O3 ? bmse000735 1 O4 O4 ? bmse000735 1 O5 O5 ? bmse000735 1 C6 C6 ? bmse000735 1 C7 C7 ? bmse000735 1 C8 C8 ? bmse000735 1 C9 C9 ? bmse000735 1 C10 C10 ? bmse000735 1 C11 C11 ? bmse000735 1 C12 C12 ? bmse000735 1 C13 C13 ? bmse000735 1 C14 C14 ? bmse000735 1 C15 C15 ? bmse000735 1 C16 C16 ? bmse000735 1 C17 C17 ? bmse000735 1 C18 C18 ? bmse000735 1 C19 C19 ? bmse000735 1 C20 C20 ? bmse000735 1 C21 C21 ? bmse000735 1 C22 C22 ? bmse000735 1 C23 C23 ? bmse000735 1 C24 C24 ? bmse000735 1 C25 C25 ? bmse000735 1 C26 C26 ? bmse000735 1 C27 C27 ? bmse000735 1 C28 C28 ? bmse000735 1 H29 H29 ? bmse000735 1 H30 H30 ? bmse000735 1 H31 H31 ? bmse000735 1 H32 H32 ? bmse000735 1 H33 H33 ? bmse000735 1 H34 H34 ? bmse000735 1 H35 H35 ? bmse000735 1 H36 H36 ? bmse000735 1 H37 H37 ? bmse000735 1 H38 H38 ? bmse000735 1 H39 H39 ? bmse000735 1 H40 H40 ? bmse000735 1 H41 H41 ? bmse000735 1 H42 H42 ? bmse000735 1 H43 H43 ? bmse000735 1 H44 H44 ? bmse000735 1 H45 H45 ? bmse000735 1 H46 H46 ? bmse000735 1 H47 H47 ? bmse000735 1 H48 H48 ? bmse000735 1 H49 H49 ? bmse000735 1 H50 H50 ? bmse000735 1 H51 H51 ? bmse000735 1 H52 H52 ? bmse000735 1 H53 H53 ? bmse000735 1 H54 H54 ? bmse000735 1 H55 H55 ? bmse000735 1 H56 H56 ? bmse000735 1 H57 H57 ? bmse000735 1 H58 H58 ? bmse000735 1 H59 H59 ? bmse000735 1 H60 H60 ? bmse000735 1 H61 H61 ? bmse000735 1 H62 H62 ? bmse000735 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 SING C6 O1 ? bmse000735 1 2 covalent SING O1 H57 ? bmse000735 1 3 covalent SING C11 O2 ? bmse000735 1 4 covalent SING O2 H58 ? bmse000735 1 5 covalent SING C24 O3 ? bmse000735 1 6 covalent SING O3 H62 ? bmse000735 1 7 covalent SING O4 C26 ? bmse000735 1 8 covalent SING O4 C28 ? bmse000735 1 9 covalent DOUB O5 C28 ? bmse000735 1 10 covalent SING C6 C7 ? bmse000735 1 11 covalent SING C6 C8 ? bmse000735 1 12 covalent SING C6 C15 ? bmse000735 1 13 covalent SING C7 C9 ? bmse000735 1 14 covalent SING C7 C16 ? bmse000735 1 15 covalent SING C7 H29 ? bmse000735 1 16 covalent SING C8 C11 ? bmse000735 1 17 covalent SING C8 C14 ? bmse000735 1 18 covalent SING C8 C20 ? bmse000735 1 19 covalent SING C9 C10 ? bmse000735 1 20 covalent SING C9 C13 ? bmse000735 1 21 covalent SING C9 H30 ? bmse000735 1 22 covalent SING C10 C12 ? bmse000735 1 23 covalent SING C10 C19 ? bmse000735 1 24 covalent SING C10 C22 ? bmse000735 1 25 covalent SING C11 C13 ? bmse000735 1 26 covalent SING C11 H31 ? bmse000735 1 27 covalent SING C12 C17 ? bmse000735 1 28 covalent SING C12 C21 ? bmse000735 1 29 covalent SING C12 H32 ? bmse000735 1 30 covalent SING C13 H33 ? bmse000735 1 31 covalent SING C13 H34 ? bmse000735 1 32 covalent SING C14 C18 ? bmse000735 1 33 covalent SING C14 C25 ? bmse000735 1 34 covalent SING C14 H35 ? bmse000735 1 35 covalent SING C15 C18 ? bmse000735 1 36 covalent SING C15 H36 ? bmse000735 1 37 covalent SING C15 H37 ? bmse000735 1 38 covalent SING C16 C17 ? bmse000735 1 39 covalent SING C16 H38 ? bmse000735 1 40 covalent SING C16 H39 ? bmse000735 1 41 covalent SING C17 H40 ? bmse000735 1 42 covalent SING C17 H41 ? bmse000735 1 43 covalent SING C18 H42 ? bmse000735 1 44 covalent SING C18 H43 ? bmse000735 1 45 covalent SING C19 C23 ? bmse000735 1 46 covalent SING C19 H44 ? bmse000735 1 47 covalent SING C19 H45 ? bmse000735 1 48 covalent SING C20 H46 ? bmse000735 1 49 covalent SING C20 H47 ? bmse000735 1 50 covalent SING C20 H48 ? bmse000735 1 51 covalent SING C21 C24 ? bmse000735 1 52 covalent SING C21 H49 ? bmse000735 1 53 covalent SING C21 H50 ? bmse000735 1 54 covalent SING C22 H51 ? bmse000735 1 55 covalent SING C22 H52 ? bmse000735 1 56 covalent SING C22 H53 ? bmse000735 1 57 covalent SING C23 C24 ? bmse000735 1 58 covalent SING C23 H54 ? bmse000735 1 59 covalent SING C23 H55 ? bmse000735 1 60 covalent SING C24 H56 ? bmse000735 1 61 covalent SING C25 C26 ? bmse000735 1 62 covalent DOUB C25 C27 ? bmse000735 1 63 covalent SING C26 H59 ? bmse000735 1 64 covalent SING C26 H60 ? bmse000735 1 65 covalent SING C27 C28 ? bmse000735 1 66 covalent SING C27 H61 ? bmse000735 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 111677866 sid ? digoxigenin ? "matching entry" ? bmse000735 1 yes PubChem 15478 cid ? digoxigenin ? "matching entry" ? bmse000735 1 no PubChem 47870980 sid ? digoxigenin ? "matching entry" ? bmse000735 1 no PubChem 12173712 sid ? digoxigenin ? "matching entry" ? bmse000735 1 no PubChem 85300734 sid ? digoxigenin ? "matching entry" ? bmse000735 1 no PubChem 103333480 sid ? digoxigenin ? "matching entry" ? bmse000735 1 no PubChem 29283432 sid ? digoxigenin ? "matching entry" ? bmse000735 1 no PubChem 26697277 sid ? digoxigenin ? "matching entry" ? bmse000735 1 no ChemSpider 14728 ? ? digoxigenin ? "matching entry" ? bmse000735 1 no ChEBI CHEBI:42098 ? ? digoxigenin ? "matching entry" ? bmse000735 1 no LipidMAPS LMST01120008 ? ? digoxigenin ? "matching entry" ? bmse000735 1 no ZINC ZINC03982471 ? ? digoxigenin ? "matching entry" ? bmse000735 1 no ChEMBL CHEMBL1153 ? ? digoxigenin ? "matching entry" ? bmse000735 1 no PDB DOG "Chemical Component" ? digoxigenin ? "matching entry" ? bmse000735 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 bmse000735 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000735 _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 digoxigenin "natural abundance" 1 $digoxigenin ? Solute Saturated ? ? 1 ? Sigma-Aldrich digoxigenin n/a bmse000735 1 2 methanol "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000735 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000735 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 bmse000735 _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 bmse000735 1 temperature 298 ? K bmse000735 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000735 _Software.ID 1 _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" ? ? bmse000735 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000735 1 Processing bmse000735 1 "Data analysis" bmse000735 1 "Peak picking" bmse000735 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000735 _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" ? ? bmse000735 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000735 2 Processing bmse000735 2 "Data analysis" bmse000735 2 "Peak picking" bmse000735 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000735 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000735 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000735 3 "Peak picking" bmse000735 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000735 _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 bmse000735 _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 ? ? bmse000735 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000735 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000735 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000735 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000735 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000735 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000735 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000735 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/digoxigenin/nmr/bmse000735/1H/ "Time-domain (raw spectral data)" ? bmse000735 1 1 standards/digoxigenin/nmr/bmse000735/spectra_png/1H.png "Spectral image" ? bmse000735 1 2 standards/digoxigenin/nmr/bmse000735/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000735 1 2 standards/digoxigenin/nmr/bmse000735/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000735 1 3 standards/digoxigenin/nmr/bmse000735/13C/ "Time-domain (raw spectral data)" ? bmse000735 1 3 standards/digoxigenin/nmr/bmse000735/spectra_png/13C.png "Spectral image" ? bmse000735 1 4 standards/digoxigenin/nmr/bmse000735/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000735 1 4 standards/digoxigenin/nmr/bmse000735/spectra_png/DEPT_90.png "Spectral image" ? bmse000735 1 5 standards/digoxigenin/nmr/bmse000735/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000735 1 5 standards/digoxigenin/nmr/bmse000735/spectra_png/DEPT_135.png "Spectral image" ? bmse000735 1 6 standards/digoxigenin/nmr/bmse000735/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000735 1 6 standards/digoxigenin/nmr/bmse000735/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000735 1 7 standards/digoxigenin/nmr/bmse000735/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000735 1 7 standards/digoxigenin/nmr/bmse000735/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000735 1 8 standards/digoxigenin/nmr/bmse000735/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000735 1 8 standards/digoxigenin/nmr/bmse000735/spectra_png/HH_COSY.png "Spectral image" ? bmse000735 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 bmse000735 _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 ? ? ? bmse000735 1 C 13 TMS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000735 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 bmse000735 _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 bmse000735 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000735 1 3 "1D 13C" 1 $sample_1 bmse000735 1 4 "1D DEPT90" 1 $sample_1 bmse000735 1 5 "1D DEPT135" 1 $sample_1 bmse000735 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000735 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000735 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000735 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_1 ? ? bmse000735 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 C7 C 13 86.861 ? ? 1 ? ? ? C7 ? bmse000735 1 2 1 1 1 C8 C 13 42.165 ? ? 1 ? ? ? C8 ? bmse000735 1 3 1 1 1 C9 C 13 57.309 ? ? 1 ? ? ? C9 ? bmse000735 1 4 1 1 1 C10 C 13 37.469 ? ? 4 ? ? ? C10 ? bmse000735 1 5 1 1 1 C10 C 13 34.113 ? ? 4 ? ? ? C10 ? bmse000735 1 6 1 1 1 C10 C 13 33.509 ? ? 4 ? ? ? C10 ? bmse000735 1 7 1 1 1 C10 C 13 33.413 ? ? 4 ? ? ? C10 ? bmse000735 1 8 1 1 1 C10 C 13 30.839 ? ? 4 ? ? ? C10 ? bmse000735 1 9 1 1 1 C10 C 13 30.814 ? ? 4 ? ? ? C10 ? bmse000735 1 10 1 1 1 C10 C 13 28.465 ? ? 4 ? ? ? C10 ? bmse000735 1 11 1 1 1 C10 C 13 28.381 ? ? 4 ? ? ? C10 ? bmse000735 1 12 1 1 1 C10 C 13 27.797 ? ? 4 ? ? ? C10 ? bmse000735 1 13 1 1 1 C10 C 13 22.783 ? ? 4 ? ? ? C10 ? bmse000735 1 14 1 1 1 C11 C 13 36.364 ? ? 1 ? ? ? C11 ? bmse000735 1 15 1 1 1 C12 C 13 75.677 ? ? 1 ? ? ? C12 ? bmse000735 1 16 1 1 1 C13 C 13 37.469 ? ? 4 ? ? ? C13 ? bmse000735 1 17 1 1 1 C13 C 13 34.113 ? ? 4 ? ? ? C13 ? bmse000735 1 18 1 1 1 C13 C 13 33.509 ? ? 4 ? ? ? C13 ? bmse000735 1 19 1 1 1 C13 C 13 33.413 ? ? 4 ? ? ? C13 ? bmse000735 1 20 1 1 1 C13 C 13 30.839 ? ? 4 ? ? ? C13 ? bmse000735 1 21 1 1 1 C13 C 13 30.814 ? ? 4 ? ? ? C13 ? bmse000735 1 22 1 1 1 C13 C 13 28.465 ? ? 4 ? ? ? C13 ? bmse000735 1 23 1 1 1 C13 C 13 28.381 ? ? 4 ? ? ? C13 ? bmse000735 1 24 1 1 1 C13 C 13 27.797 ? ? 4 ? ? ? C13 ? bmse000735 1 25 1 1 1 C13 C 13 22.783 ? ? 4 ? ? ? C13 ? bmse000735 1 26 1 1 1 C14 C 13 37.469 ? ? 4 ? ? ? C14 ? bmse000735 1 27 1 1 1 C14 C 13 34.113 ? ? 4 ? ? ? C14 ? bmse000735 1 28 1 1 1 C14 C 13 33.509 ? ? 4 ? ? ? C14 ? bmse000735 1 29 1 1 1 C14 C 13 33.413 ? ? 4 ? ? ? C14 ? bmse000735 1 30 1 1 1 C14 C 13 30.839 ? ? 4 ? ? ? C14 ? bmse000735 1 31 1 1 1 C14 C 13 30.814 ? ? 4 ? ? ? C14 ? bmse000735 1 32 1 1 1 C14 C 13 28.465 ? ? 4 ? ? ? C14 ? bmse000735 1 33 1 1 1 C14 C 13 28.381 ? ? 4 ? ? ? C14 ? bmse000735 1 34 1 1 1 C14 C 13 27.797 ? ? 4 ? ? ? C14 ? bmse000735 1 35 1 1 1 C14 C 13 22.783 ? ? 4 ? ? ? C14 ? bmse000735 1 36 1 1 1 C15 C 13 47.041 ? ? 1 ? ? ? C15 ? bmse000735 1 37 1 1 1 C16 C 13 37.469 ? ? 4 ? ? ? C16 ? bmse000735 1 38 1 1 1 C16 C 13 34.113 ? ? 4 ? ? ? C16 ? bmse000735 1 39 1 1 1 C16 C 13 33.509 ? ? 4 ? ? ? C16 ? bmse000735 1 40 1 1 1 C16 C 13 33.413 ? ? 4 ? ? ? C16 ? bmse000735 1 41 1 1 1 C16 C 13 30.839 ? ? 4 ? ? ? C16 ? bmse000735 1 42 1 1 1 C16 C 13 30.814 ? ? 4 ? ? ? C16 ? bmse000735 1 43 1 1 1 C16 C 13 28.465 ? ? 4 ? ? ? C16 ? bmse000735 1 44 1 1 1 C16 C 13 28.381 ? ? 4 ? ? ? C16 ? bmse000735 1 45 1 1 1 C16 C 13 27.797 ? ? 4 ? ? ? C16 ? bmse000735 1 46 1 1 1 C16 C 13 22.783 ? ? 4 ? ? ? C16 ? bmse000735 1 47 1 1 1 C17 C 13 37.469 ? ? 4 ? ? ? C17 ? bmse000735 1 48 1 1 1 C17 C 13 34.113 ? ? 4 ? ? ? C17 ? bmse000735 1 49 1 1 1 C17 C 13 33.509 ? ? 4 ? ? ? C17 ? bmse000735 1 50 1 1 1 C17 C 13 33.413 ? ? 4 ? ? ? C17 ? bmse000735 1 51 1 1 1 C17 C 13 30.839 ? ? 4 ? ? ? C17 ? bmse000735 1 52 1 1 1 C17 C 13 30.814 ? ? 4 ? ? ? C17 ? bmse000735 1 53 1 1 1 C17 C 13 28.465 ? ? 4 ? ? ? C17 ? bmse000735 1 54 1 1 1 C17 C 13 28.381 ? ? 4 ? ? ? C17 ? bmse000735 1 55 1 1 1 C17 C 13 27.797 ? ? 4 ? ? ? C17 ? bmse000735 1 56 1 1 1 C17 C 13 22.783 ? ? 4 ? ? ? C17 ? bmse000735 1 57 1 1 1 C18 C 13 37.469 ? ? 4 ? ? ? C18 ? bmse000735 1 58 1 1 1 C18 C 13 34.113 ? ? 4 ? ? ? C18 ? bmse000735 1 59 1 1 1 C18 C 13 33.509 ? ? 4 ? ? ? C18 ? bmse000735 1 60 1 1 1 C18 C 13 33.413 ? ? 4 ? ? ? C18 ? bmse000735 1 61 1 1 1 C18 C 13 30.839 ? ? 4 ? ? ? C18 ? bmse000735 1 62 1 1 1 C18 C 13 30.814 ? ? 4 ? ? ? C18 ? bmse000735 1 63 1 1 1 C18 C 13 28.465 ? ? 4 ? ? ? C18 ? bmse000735 1 64 1 1 1 C18 C 13 28.381 ? ? 4 ? ? ? C18 ? bmse000735 1 65 1 1 1 C18 C 13 27.797 ? ? 4 ? ? ? C18 ? bmse000735 1 66 1 1 1 C18 C 13 22.783 ? ? 4 ? ? ? C18 ? bmse000735 1 67 1 1 1 C19 C 13 37.469 ? ? 4 ? ? ? C19 ? bmse000735 1 68 1 1 1 C19 C 13 34.113 ? ? 4 ? ? ? C19 ? bmse000735 1 69 1 1 1 C19 C 13 33.509 ? ? 4 ? ? ? C19 ? bmse000735 1 70 1 1 1 C19 C 13 33.413 ? ? 4 ? ? ? C19 ? bmse000735 1 71 1 1 1 C19 C 13 30.839 ? ? 4 ? ? ? C19 ? bmse000735 1 72 1 1 1 C19 C 13 30.814 ? ? 4 ? ? ? C19 ? bmse000735 1 73 1 1 1 C19 C 13 28.465 ? ? 4 ? ? ? C19 ? bmse000735 1 74 1 1 1 C19 C 13 28.381 ? ? 4 ? ? ? C19 ? bmse000735 1 75 1 1 1 C19 C 13 27.797 ? ? 4 ? ? ? C19 ? bmse000735 1 76 1 1 1 C19 C 13 22.783 ? ? 4 ? ? ? C19 ? bmse000735 1 77 1 1 1 C20 C 13 37.469 ? ? 4 ? ? ? C20 ? bmse000735 1 78 1 1 1 C20 C 13 34.113 ? ? 4 ? ? ? C20 ? bmse000735 1 79 1 1 1 C20 C 13 33.509 ? ? 4 ? ? ? C20 ? bmse000735 1 80 1 1 1 C20 C 13 33.413 ? ? 4 ? ? ? C20 ? bmse000735 1 81 1 1 1 C20 C 13 30.839 ? ? 4 ? ? ? C20 ? bmse000735 1 82 1 1 1 C20 C 13 30.814 ? ? 4 ? ? ? C20 ? bmse000735 1 83 1 1 1 C20 C 13 28.465 ? ? 4 ? ? ? C20 ? bmse000735 1 84 1 1 1 C20 C 13 28.381 ? ? 4 ? ? ? C20 ? bmse000735 1 85 1 1 1 C20 C 13 27.797 ? ? 4 ? ? ? C20 ? bmse000735 1 86 1 1 1 C20 C 13 22.783 ? ? 4 ? ? ? C20 ? bmse000735 1 87 1 1 1 C21 C 13 9.931 ? ? 1 ? ? ? C21 ? bmse000735 1 88 1 1 1 C22 C 13 37.469 ? ? 4 ? ? ? C22 ? bmse000735 1 89 1 1 1 C22 C 13 34.113 ? ? 4 ? ? ? C22 ? bmse000735 1 90 1 1 1 C22 C 13 33.509 ? ? 4 ? ? ? C22 ? bmse000735 1 91 1 1 1 C22 C 13 33.413 ? ? 4 ? ? ? C22 ? bmse000735 1 92 1 1 1 C22 C 13 30.839 ? ? 4 ? ? ? C22 ? bmse000735 1 93 1 1 1 C22 C 13 30.814 ? ? 4 ? ? ? C22 ? bmse000735 1 94 1 1 1 C22 C 13 28.465 ? ? 4 ? ? ? C22 ? bmse000735 1 95 1 1 1 C22 C 13 28.381 ? ? 4 ? ? ? C22 ? bmse000735 1 96 1 1 1 C22 C 13 27.797 ? ? 4 ? ? ? C22 ? bmse000735 1 97 1 1 1 C22 C 13 22.783 ? ? 4 ? ? ? C22 ? bmse000735 1 98 1 1 1 C23 C 13 24.255 ? ? 1 ? ? ? C23 ? bmse000735 1 99 1 1 1 C24 C 13 37.469 ? ? 4 ? ? ? C24 ? bmse000735 1 100 1 1 1 C24 C 13 34.113 ? ? 4 ? ? ? C24 ? bmse000735 1 101 1 1 1 C24 C 13 33.509 ? ? 4 ? ? ? C24 ? bmse000735 1 102 1 1 1 C24 C 13 33.413 ? ? 4 ? ? ? C24 ? bmse000735 1 103 1 1 1 C24 C 13 30.839 ? ? 4 ? ? ? C24 ? bmse000735 1 104 1 1 1 C24 C 13 30.814 ? ? 4 ? ? ? C24 ? bmse000735 1 105 1 1 1 C24 C 13 28.465 ? ? 4 ? ? ? C24 ? bmse000735 1 106 1 1 1 C24 C 13 28.381 ? ? 4 ? ? ? C24 ? bmse000735 1 107 1 1 1 C24 C 13 27.797 ? ? 4 ? ? ? C24 ? bmse000735 1 108 1 1 1 C24 C 13 22.783 ? ? 4 ? ? ? C24 ? bmse000735 1 109 1 1 1 C25 C 13 67.608 ? ? 1 ? ? ? C25 ? bmse000735 1 110 1 1 1 C26 C 13 178.56 ? ? 1 ? ? ? C26 ? bmse000735 1 111 1 1 1 C27 C 13 75.478 ? ? 1 ? ? ? C27 ? bmse000735 1 112 1 1 1 C28 C 13 117.751 ? ? 1 ? ? ? C28 ? bmse000735 1 113 1 1 1 C29 C 13 177.365 ? ? 1 ? ? ? C29 ? bmse000735 1 114 1 1 1 H30 H 1 2.145 ? ? 4 ? ? ? H30 ? bmse000735 1 115 1 1 1 H30 H 1 1.940 ? ? 4 ? ? ? H30 ? bmse000735 1 116 1 1 1 H30 H 1 1.750 ? ? 4 ? ? ? H30 ? bmse000735 1 117 1 1 1 H30 H 1 1.615 ? ? 4 ? ? ? H30 ? bmse000735 1 118 1 1 1 H30 H 1 1.501 ? ? 4 ? ? ? H30 ? bmse000735 1 119 1 1 1 H30 H 1 1.284 ? ? 4 ? ? ? H30 ? bmse000735 1 120 1 1 1 H31 H 1 2.145 ? ? 4 ? ? ? H31 ? bmse000735 1 121 1 1 1 H31 H 1 1.940 ? ? 4 ? ? ? H31 ? bmse000735 1 122 1 1 1 H31 H 1 1.750 ? ? 4 ? ? ? H31 ? bmse000735 1 123 1 1 1 H31 H 1 1.615 ? ? 4 ? ? ? H31 ? bmse000735 1 124 1 1 1 H31 H 1 1.501 ? ? 4 ? ? ? H31 ? bmse000735 1 125 1 1 1 H31 H 1 1.284 ? ? 4 ? ? ? H31 ? bmse000735 1 126 1 1 1 H32 H 1 3.386 ? ? 1 ? ? ? H32 ? bmse000735 1 127 1 1 1 H33 H 1 2.145 ? ? 4 ? ? ? H33 ? bmse000735 1 128 1 1 1 H33 H 1 1.940 ? ? 4 ? ? ? H33 ? bmse000735 1 129 1 1 1 H33 H 1 1.750 ? ? 4 ? ? ? H33 ? bmse000735 1 130 1 1 1 H33 H 1 1.615 ? ? 4 ? ? ? H33 ? bmse000735 1 131 1 1 1 H33 H 1 1.501 ? ? 4 ? ? ? H33 ? bmse000735 1 132 1 1 1 H33 H 1 1.284 ? ? 4 ? ? ? H33 ? bmse000735 1 133 1 1 1 H34 H 1 2.145 ? ? 4 ? ? ? H34 ? bmse000735 1 134 1 1 1 H34 H 1 1.940 ? ? 4 ? ? ? H34 ? bmse000735 1 135 1 1 1 H34 H 1 1.750 ? ? 4 ? ? ? H34 ? bmse000735 1 136 1 1 1 H34 H 1 1.615 ? ? 4 ? ? ? H34 ? bmse000735 1 137 1 1 1 H34 H 1 1.501 ? ? 4 ? ? ? H34 ? bmse000735 1 138 1 1 1 H34 H 1 1.284 ? ? 4 ? ? ? H34 ? bmse000735 1 139 1 1 1 H35 H 1 2.145 ? ? 4 ? ? ? H35 ? bmse000735 1 140 1 1 1 H35 H 1 1.940 ? ? 4 ? ? ? H35 ? bmse000735 1 141 1 1 1 H35 H 1 1.750 ? ? 4 ? ? ? H35 ? bmse000735 1 142 1 1 1 H35 H 1 1.615 ? ? 4 ? ? ? H35 ? bmse000735 1 143 1 1 1 H35 H 1 1.501 ? ? 4 ? ? ? H35 ? bmse000735 1 144 1 1 1 H35 H 1 1.284 ? ? 4 ? ? ? H35 ? bmse000735 1 145 1 1 1 H36 H 1 3.319 ? ? 1 ? ? ? H36 ? bmse000735 1 146 1 1 1 H37 H 1 2.145 ? ? 4 ? ? ? H37 ? bmse000735 1 147 1 1 1 H37 H 1 1.940 ? ? 4 ? ? ? H37 ? bmse000735 1 148 1 1 1 H37 H 1 1.750 ? ? 4 ? ? ? H37 ? bmse000735 1 149 1 1 1 H37 H 1 1.615 ? ? 4 ? ? ? H37 ? bmse000735 1 150 1 1 1 H37 H 1 1.501 ? ? 4 ? ? ? H37 ? bmse000735 1 151 1 1 1 H37 H 1 1.284 ? ? 4 ? ? ? H37 ? bmse000735 1 152 1 1 1 H38 H 1 2.145 ? ? 4 ? ? ? H38 ? bmse000735 1 153 1 1 1 H38 H 1 1.940 ? ? 4 ? ? ? H38 ? bmse000735 1 154 1 1 1 H38 H 1 1.750 ? ? 4 ? ? ? H38 ? bmse000735 1 155 1 1 1 H38 H 1 1.615 ? ? 4 ? ? ? H38 ? bmse000735 1 156 1 1 1 H38 H 1 1.501 ? ? 4 ? ? ? H38 ? bmse000735 1 157 1 1 1 H38 H 1 1.284 ? ? 4 ? ? ? H38 ? bmse000735 1 158 1 1 1 H39 H 1 2.145 ? ? 4 ? ? ? H39 ? bmse000735 1 159 1 1 1 H39 H 1 1.940 ? ? 4 ? ? ? H39 ? bmse000735 1 160 1 1 1 H39 H 1 1.750 ? ? 4 ? ? ? H39 ? bmse000735 1 161 1 1 1 H39 H 1 1.615 ? ? 4 ? ? ? H39 ? bmse000735 1 162 1 1 1 H39 H 1 1.501 ? ? 4 ? ? ? H39 ? bmse000735 1 163 1 1 1 H39 H 1 1.284 ? ? 4 ? ? ? H39 ? bmse000735 1 164 1 1 1 H40 H 1 2.145 ? ? 4 ? ? ? H40 ? bmse000735 1 165 1 1 1 H40 H 1 1.940 ? ? 4 ? ? ? H40 ? bmse000735 1 166 1 1 1 H40 H 1 1.750 ? ? 4 ? ? ? H40 ? bmse000735 1 167 1 1 1 H40 H 1 1.615 ? ? 4 ? ? ? H40 ? bmse000735 1 168 1 1 1 H40 H 1 1.501 ? ? 4 ? ? ? H40 ? bmse000735 1 169 1 1 1 H40 H 1 1.284 ? ? 4 ? ? ? H40 ? bmse000735 1 170 1 1 1 H41 H 1 2.145 ? ? 4 ? ? ? H41 ? bmse000735 1 171 1 1 1 H41 H 1 1.940 ? ? 4 ? ? ? H41 ? bmse000735 1 172 1 1 1 H41 H 1 1.750 ? ? 4 ? ? ? H41 ? bmse000735 1 173 1 1 1 H41 H 1 1.615 ? ? 4 ? ? ? H41 ? bmse000735 1 174 1 1 1 H41 H 1 1.501 ? ? 4 ? ? ? H41 ? bmse000735 1 175 1 1 1 H41 H 1 1.284 ? ? 4 ? ? ? H41 ? bmse000735 1 176 1 1 1 H42 H 1 2.145 ? ? 4 ? ? ? H42 ? bmse000735 1 177 1 1 1 H42 H 1 1.940 ? ? 4 ? ? ? H42 ? bmse000735 1 178 1 1 1 H42 H 1 1.750 ? ? 4 ? ? ? H42 ? bmse000735 1 179 1 1 1 H42 H 1 1.615 ? ? 4 ? ? ? H42 ? bmse000735 1 180 1 1 1 H42 H 1 1.501 ? ? 4 ? ? ? H42 ? bmse000735 1 181 1 1 1 H42 H 1 1.284 ? ? 4 ? ? ? H42 ? bmse000735 1 182 1 1 1 H43 H 1 2.145 ? ? 4 ? ? ? H43 ? bmse000735 1 183 1 1 1 H43 H 1 1.940 ? ? 4 ? ? ? H43 ? bmse000735 1 184 1 1 1 H43 H 1 1.750 ? ? 4 ? ? ? H43 ? bmse000735 1 185 1 1 1 H43 H 1 1.615 ? ? 4 ? ? ? H43 ? bmse000735 1 186 1 1 1 H43 H 1 1.501 ? ? 4 ? ? ? H43 ? bmse000735 1 187 1 1 1 H43 H 1 1.284 ? ? 4 ? ? ? H43 ? bmse000735 1 188 1 1 1 H44 H 1 2.145 ? ? 4 ? ? ? H44 ? bmse000735 1 189 1 1 1 H44 H 1 1.940 ? ? 4 ? ? ? H44 ? bmse000735 1 190 1 1 1 H44 H 1 1.750 ? ? 4 ? ? ? H44 ? bmse000735 1 191 1 1 1 H44 H 1 1.615 ? ? 4 ? ? ? H44 ? bmse000735 1 192 1 1 1 H44 H 1 1.501 ? ? 4 ? ? ? H44 ? bmse000735 1 193 1 1 1 H44 H 1 1.284 ? ? 4 ? ? ? H44 ? bmse000735 1 194 1 1 1 H45 H 1 2.145 ? ? 4 ? ? ? H45 ? bmse000735 1 195 1 1 1 H45 H 1 1.940 ? ? 4 ? ? ? H45 ? bmse000735 1 196 1 1 1 H45 H 1 1.750 ? ? 4 ? ? ? H45 ? bmse000735 1 197 1 1 1 H45 H 1 1.615 ? ? 4 ? ? ? H45 ? bmse000735 1 198 1 1 1 H45 H 1 1.501 ? ? 4 ? ? ? H45 ? bmse000735 1 199 1 1 1 H45 H 1 1.284 ? ? 4 ? ? ? H45 ? bmse000735 1 200 1 1 1 H46 H 1 2.145 ? ? 4 ? ? ? H46 ? bmse000735 1 201 1 1 1 H46 H 1 1.940 ? ? 4 ? ? ? H46 ? bmse000735 1 202 1 1 1 H46 H 1 1.750 ? ? 4 ? ? ? H46 ? bmse000735 1 203 1 1 1 H46 H 1 1.615 ? ? 4 ? ? ? H46 ? bmse000735 1 204 1 1 1 H46 H 1 1.501 ? ? 4 ? ? ? H46 ? bmse000735 1 205 1 1 1 H46 H 1 1.284 ? ? 4 ? ? ? H46 ? bmse000735 1 206 1 1 1 H47 H 1 0.782 ? ? 1 ? ? ? H47 ? bmse000735 1 207 1 1 1 H48 H 1 0.782 ? ? 1 ? ? ? H48 ? bmse000735 1 208 1 1 1 H49 H 1 0.782 ? ? 1 ? ? ? H49 ? bmse000735 1 209 1 1 1 H50 H 1 2.145 ? ? 4 ? ? ? H50 ? bmse000735 1 210 1 1 1 H50 H 1 1.940 ? ? 4 ? ? ? H50 ? bmse000735 1 211 1 1 1 H50 H 1 1.750 ? ? 4 ? ? ? H50 ? bmse000735 1 212 1 1 1 H50 H 1 1.615 ? ? 4 ? ? ? H50 ? bmse000735 1 213 1 1 1 H50 H 1 1.501 ? ? 4 ? ? ? H50 ? bmse000735 1 214 1 1 1 H50 H 1 1.284 ? ? 4 ? ? ? H50 ? bmse000735 1 215 1 1 1 H51 H 1 2.145 ? ? 4 ? ? ? H51 ? bmse000735 1 216 1 1 1 H51 H 1 1.940 ? ? 4 ? ? ? H51 ? bmse000735 1 217 1 1 1 H51 H 1 1.750 ? ? 4 ? ? ? H51 ? bmse000735 1 218 1 1 1 H51 H 1 1.615 ? ? 4 ? ? ? H51 ? bmse000735 1 219 1 1 1 H51 H 1 1.501 ? ? 4 ? ? ? H51 ? bmse000735 1 220 1 1 1 H51 H 1 1.284 ? ? 4 ? ? ? H51 ? bmse000735 1 221 1 1 1 H52 H 1 0.974 ? ? 1 ? ? ? H52 ? bmse000735 1 222 1 1 1 H53 H 1 0.974 ? ? 1 ? ? ? H53 ? bmse000735 1 223 1 1 1 H54 H 1 0.974 ? ? 1 ? ? ? H54 ? bmse000735 1 224 1 1 1 H55 H 1 2.145 ? ? 4 ? ? ? H55 ? bmse000735 1 225 1 1 1 H55 H 1 1.940 ? ? 4 ? ? ? H55 ? bmse000735 1 226 1 1 1 H55 H 1 1.750 ? ? 4 ? ? ? H55 ? bmse000735 1 227 1 1 1 H55 H 1 1.615 ? ? 4 ? ? ? H55 ? bmse000735 1 228 1 1 1 H55 H 1 1.501 ? ? 4 ? ? ? H55 ? bmse000735 1 229 1 1 1 H55 H 1 1.284 ? ? 4 ? ? ? H55 ? bmse000735 1 230 1 1 1 H56 H 1 2.145 ? ? 4 ? ? ? H56 ? bmse000735 1 231 1 1 1 H56 H 1 1.940 ? ? 4 ? ? ? H56 ? bmse000735 1 232 1 1 1 H56 H 1 1.750 ? ? 4 ? ? ? H56 ? bmse000735 1 233 1 1 1 H56 H 1 1.615 ? ? 4 ? ? ? H56 ? bmse000735 1 234 1 1 1 H56 H 1 1.501 ? ? 4 ? ? ? H56 ? bmse000735 1 235 1 1 1 H56 H 1 1.284 ? ? 4 ? ? ? H56 ? bmse000735 1 236 1 1 1 H57 H 1 4.049 ? ? 1 ? ? ? H57 ? bmse000735 1 237 1 1 1 H60 H 1 4.941 ? ? 1 ? ? ? H60 ? bmse000735 1 238 1 1 1 H61 H 1 4.941 ? ? 1 ? ? ? H61 ? bmse000735 1 239 1 1 1 H62 H 1 5.903 ? ? 1 ? ? ? H62 ? bmse000735 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 4 bmse000735 1 1 16 bmse000735 1 1 26 bmse000735 1 1 37 bmse000735 1 1 47 bmse000735 1 1 57 bmse000735 1 1 67 bmse000735 1 1 77 bmse000735 1 1 88 bmse000735 1 1 99 bmse000735 1 2 5 bmse000735 1 2 17 bmse000735 1 2 27 bmse000735 1 2 38 bmse000735 1 2 48 bmse000735 1 2 58 bmse000735 1 2 68 bmse000735 1 2 78 bmse000735 1 2 89 bmse000735 1 2 100 bmse000735 1 3 6 bmse000735 1 3 18 bmse000735 1 3 28 bmse000735 1 3 39 bmse000735 1 3 49 bmse000735 1 3 59 bmse000735 1 3 69 bmse000735 1 3 79 bmse000735 1 3 90 bmse000735 1 3 101 bmse000735 1 4 7 bmse000735 1 4 19 bmse000735 1 4 29 bmse000735 1 4 40 bmse000735 1 4 50 bmse000735 1 4 60 bmse000735 1 4 70 bmse000735 1 4 80 bmse000735 1 4 91 bmse000735 1 4 102 bmse000735 1 5 8 bmse000735 1 5 20 bmse000735 1 5 30 bmse000735 1 5 41 bmse000735 1 5 51 bmse000735 1 5 61 bmse000735 1 5 71 bmse000735 1 5 81 bmse000735 1 5 92 bmse000735 1 5 103 bmse000735 1 6 9 bmse000735 1 6 21 bmse000735 1 6 31 bmse000735 1 6 42 bmse000735 1 6 52 bmse000735 1 6 62 bmse000735 1 6 72 bmse000735 1 6 82 bmse000735 1 6 93 bmse000735 1 6 104 bmse000735 1 7 10 bmse000735 1 7 22 bmse000735 1 7 32 bmse000735 1 7 43 bmse000735 1 7 53 bmse000735 1 7 63 bmse000735 1 7 73 bmse000735 1 7 83 bmse000735 1 7 94 bmse000735 1 7 105 bmse000735 1 8 11 bmse000735 1 8 23 bmse000735 1 8 33 bmse000735 1 8 44 bmse000735 1 8 54 bmse000735 1 8 64 bmse000735 1 8 74 bmse000735 1 8 84 bmse000735 1 8 95 bmse000735 1 8 106 bmse000735 1 9 12 bmse000735 1 9 24 bmse000735 1 9 34 bmse000735 1 9 45 bmse000735 1 9 55 bmse000735 1 9 65 bmse000735 1 9 75 bmse000735 1 9 85 bmse000735 1 9 96 bmse000735 1 9 107 bmse000735 1 10 13 bmse000735 1 10 25 bmse000735 1 10 35 bmse000735 1 10 46 bmse000735 1 10 56 bmse000735 1 10 66 bmse000735 1 10 76 bmse000735 1 10 86 bmse000735 1 10 97 bmse000735 1 10 108 bmse000735 1 11 114 bmse000735 1 11 120 bmse000735 1 11 127 bmse000735 1 11 133 bmse000735 1 11 139 bmse000735 1 11 146 bmse000735 1 11 152 bmse000735 1 11 158 bmse000735 1 11 164 bmse000735 1 11 170 bmse000735 1 11 176 bmse000735 1 11 182 bmse000735 1 11 188 bmse000735 1 11 194 bmse000735 1 11 200 bmse000735 1 11 209 bmse000735 1 11 215 bmse000735 1 11 224 bmse000735 1 11 230 bmse000735 1 12 115 bmse000735 1 12 121 bmse000735 1 12 128 bmse000735 1 12 134 bmse000735 1 12 140 bmse000735 1 12 147 bmse000735 1 12 153 bmse000735 1 12 159 bmse000735 1 12 165 bmse000735 1 12 171 bmse000735 1 12 177 bmse000735 1 12 183 bmse000735 1 12 189 bmse000735 1 12 195 bmse000735 1 12 201 bmse000735 1 12 210 bmse000735 1 12 216 bmse000735 1 12 225 bmse000735 1 12 231 bmse000735 1 13 116 bmse000735 1 13 122 bmse000735 1 13 129 bmse000735 1 13 135 bmse000735 1 13 141 bmse000735 1 13 148 bmse000735 1 13 154 bmse000735 1 13 160 bmse000735 1 13 166 bmse000735 1 13 172 bmse000735 1 13 178 bmse000735 1 13 184 bmse000735 1 13 190 bmse000735 1 13 196 bmse000735 1 13 202 bmse000735 1 13 211 bmse000735 1 13 217 bmse000735 1 13 226 bmse000735 1 13 232 bmse000735 1 14 117 bmse000735 1 14 123 bmse000735 1 14 130 bmse000735 1 14 136 bmse000735 1 14 142 bmse000735 1 14 149 bmse000735 1 14 155 bmse000735 1 14 161 bmse000735 1 14 167 bmse000735 1 14 173 bmse000735 1 14 179 bmse000735 1 14 185 bmse000735 1 14 191 bmse000735 1 14 197 bmse000735 1 14 203 bmse000735 1 14 212 bmse000735 1 14 218 bmse000735 1 14 227 bmse000735 1 14 233 bmse000735 1 15 118 bmse000735 1 15 124 bmse000735 1 15 131 bmse000735 1 15 137 bmse000735 1 15 143 bmse000735 1 15 150 bmse000735 1 15 156 bmse000735 1 15 162 bmse000735 1 15 168 bmse000735 1 15 174 bmse000735 1 15 180 bmse000735 1 15 186 bmse000735 1 15 192 bmse000735 1 15 198 bmse000735 1 15 204 bmse000735 1 15 213 bmse000735 1 15 219 bmse000735 1 15 228 bmse000735 1 15 234 bmse000735 1 16 119 bmse000735 1 16 125 bmse000735 1 16 132 bmse000735 1 16 138 bmse000735 1 16 144 bmse000735 1 16 151 bmse000735 1 16 157 bmse000735 1 16 163 bmse000735 1 16 169 bmse000735 1 16 175 bmse000735 1 16 181 bmse000735 1 16 187 bmse000735 1 16 193 bmse000735 1 16 199 bmse000735 1 16 205 bmse000735 1 16 214 bmse000735 1 16 220 bmse000735 1 16 229 bmse000735 1 16 235 bmse000735 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 bmse000735 _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 ? ? bmse000735 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 1 $software_1 ? ? bmse000735 1 2 $software_2 ? ? bmse000735 1 3 $software_3 ? ? bmse000735 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000735 1 2 ? ? bmse000735 1 3 ? ? bmse000735 1 4 ? ? bmse000735 1 5 ? ? bmse000735 1 6 ? ? bmse000735 1 7 ? ? bmse000735 1 8 ? ? bmse000735 1 9 ? ? bmse000735 1 10 ? ? bmse000735 1 11 ? ? bmse000735 1 12 ? ? bmse000735 1 13 ? ? bmse000735 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 bmse000735 1 2 6 0.5 integration bmse000735 1 3 1 0.5 integration bmse000735 1 4 1 0.5 integration bmse000735 1 5 1 0.5 integration bmse000735 1 6 1 0.5 integration bmse000735 1 7 4 0.5 integration bmse000735 1 8 4 0.5 integration bmse000735 1 9 3 0.5 integration bmse000735 1 10 3 0.5 integration bmse000735 1 11 4 0.5 integration bmse000735 1 12 3 0.5 integration bmse000735 1 13 3 0.5 integration bmse000735 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 5.903 ? ? ? m bmse000735 1 2 1 4.941 ? ? ? m bmse000735 1 3 1 4.049 ? ? ? m bmse000735 1 4 1 3.386 ? ? ? m bmse000735 1 5 1 3.319 ? ? ? m bmse000735 1 6 1 2.145 ? ? ? m bmse000735 1 7 1 1.94 ? ? ? m bmse000735 1 8 1 1.75 ? ? ? m bmse000735 1 9 1 1.615 ? ? ? m bmse000735 1 10 1 1.501 ? ? ? m bmse000735 1 11 1 1.284 ? ? ? m bmse000735 1 12 1 0.974 ? ? ? s bmse000735 1 13 1 0.782 ? ? ? s bmse000735 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 ? ? 5.903 ? ? ? 1 1 1 1 H61 ? bmse000735 1 2 1 ? ? 4.941 ? ? ? 1 1 1 1 H59 ? bmse000735 1 2 1 ? ? 4.941 ? ? ? 1 1 1 1 H60 ? bmse000735 1 3 1 ? ? 4.049 ? ? ? 1 1 1 1 H56 ? bmse000735 1 4 1 ? ? 3.386 ? ? ? 1 1 1 1 H31 ? bmse000735 1 5 1 ? ? 3.319 ? ? ? 1 1 1 1 H35 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H29 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H30 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H32 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H33 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H34 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H36 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H37 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H38 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H39 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H40 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H41 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H42 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H43 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H44 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H45 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H49 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H50 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H54 ? bmse000735 1 6 1 ? ? 2.145 ? ? ? 1 1 1 1 H55 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H29 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H30 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H32 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H33 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H34 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H36 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H37 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H38 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H39 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H40 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H41 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H42 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H43 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H44 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H45 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H49 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H50 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H54 ? bmse000735 1 7 1 ? ? 1.94 ? ? ? 1 1 1 1 H55 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H29 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H30 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H32 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H33 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H34 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H36 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H37 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H38 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H39 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H40 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H41 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H42 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H43 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H44 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H45 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H49 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H50 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H54 ? bmse000735 1 8 1 ? ? 1.75 ? ? ? 1 1 1 1 H55 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H29 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H30 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H32 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H33 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H34 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H36 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H37 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H38 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H39 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H40 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H41 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H42 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H43 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H44 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H45 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H49 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H50 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H54 ? bmse000735 1 9 1 ? ? 1.615 ? ? ? 1 1 1 1 H55 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H29 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H30 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H32 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H33 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H34 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H36 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H37 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H38 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H39 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H40 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H41 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H42 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H43 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H44 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H45 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H49 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H50 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H54 ? bmse000735 1 10 1 ? ? 1.501 ? ? ? 1 1 1 1 H55 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H29 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H30 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H32 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H33 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H34 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H36 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H37 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H38 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H39 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H40 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H41 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H42 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H43 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H44 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H45 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H49 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H50 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H54 ? bmse000735 1 11 1 ? ? 1.284 ? ? ? 1 1 1 1 H55 ? bmse000735 1 12 1 ? ? 0.974 ? ? ? 1 1 1 1 H51 ? bmse000735 1 12 1 ? ? 0.974 ? ? ? 1 1 1 1 H52 ? bmse000735 1 12 1 ? ? 0.974 ? ? ? 1 1 1 1 H53 ? bmse000735 1 13 1 ? ? 0.782 ? ? ? 1 1 1 1 H46 ? bmse000735 1 13 1 ? ? 0.782 ? ? ? 1 1 1 1 H47 ? bmse000735 1 13 1 ? ? 0.782 ? ? ? 1 1 1 1 H48 ? bmse000735 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 ? ? bmse000735 1 2 ? ? bmse000735 1 3 ? ? bmse000735 1 4 ? ? bmse000735 1 5 ? ? bmse000735 1 6 ? ? bmse000735 1 7 ? ? bmse000735 1 8 ? ? bmse000735 1 9 ? ? bmse000735 1 10 ? ? bmse000735 1 11 ? ? bmse000735 1 12 ? ? bmse000735 1 13 ? ? bmse000735 1 14 ? ? bmse000735 1 15 ? ? bmse000735 1 16 ? ? bmse000735 1 17 ? ? bmse000735 1 18 ? ? bmse000735 1 19 ? ? bmse000735 1 20 ? ? bmse000735 1 21 ? ? bmse000735 1 22 ? ? bmse000735 1 23 ? ? bmse000735 1 24 ? ? bmse000735 1 25 ? ? bmse000735 1 26 ? ? bmse000735 1 27 ? ? bmse000735 1 28 ? ? bmse000735 1 29 ? ? bmse000735 1 30 ? ? bmse000735 1 31 ? ? bmse000735 1 32 ? ? bmse000735 1 33 ? ? bmse000735 1 34 ? ? bmse000735 1 35 ? ? bmse000735 1 36 ? ? bmse000735 1 37 ? ? bmse000735 1 38 ? ? bmse000735 1 39 ? ? bmse000735 1 40 ? ? bmse000735 1 41 ? ? bmse000735 1 42 ? ? bmse000735 1 43 ? ? bmse000735 1 44 ? ? bmse000735 1 45 ? ? bmse000735 1 46 ? ? bmse000735 1 47 ? ? bmse000735 1 48 ? ? bmse000735 1 49 ? ? bmse000735 1 50 ? ? bmse000735 1 51 ? ? bmse000735 1 52 ? ? bmse000735 1 53 ? ? bmse000735 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 15.162 ? Height bmse000735 1 2 4.793 ? Height bmse000735 1 3 14.348 ? Height bmse000735 1 4 16.607 ? Height bmse000735 1 5 16.732 ? Height bmse000735 1 6 100.592 ? Height bmse000735 1 7 5.674 ? Height bmse000735 1 8 10.662 ? Height bmse000735 1 9 5.723 ? Height bmse000735 1 10 6.058 ? Height bmse000735 1 11 6.426 ? Height bmse000735 1 12 5.585 ? Height bmse000735 1 13 5.133 ? Height bmse000735 1 14 6.417 ? Height bmse000735 1 15 5.563 ? Height bmse000735 1 16 6.913 ? Height bmse000735 1 17 8.491 ? Height bmse000735 1 18 1.196 ? Height bmse000735 1 19 4.303 ? Height bmse000735 1 20 3.205 ? Height bmse000735 1 21 4.036 ? Height bmse000735 1 22 2.096 ? Height bmse000735 1 23 1.530 ? Height bmse000735 1 24 2.108 ? Height bmse000735 1 25 4.536 ? Height bmse000735 1 26 7.056 ? Height bmse000735 1 27 7.875 ? Height bmse000735 1 28 12.383 ? Height bmse000735 1 29 11.779 ? Height bmse000735 1 30 11.847 ? Height bmse000735 1 31 2.941 ? Height bmse000735 1 32 5.788 ? Height bmse000735 1 33 11.467 ? Height bmse000735 1 34 11.553 ? Height bmse000735 1 35 12.305 ? Height bmse000735 1 36 9.202 ? Height bmse000735 1 37 6.801 ? Height bmse000735 1 38 4.020 ? Height bmse000735 1 39 3.808 ? Height bmse000735 1 40 6.250 ? Height bmse000735 1 41 6.777 ? Height bmse000735 1 42 14.441 ? Height bmse000735 1 43 10.783 ? Height bmse000735 1 44 17.098 ? Height bmse000735 1 45 15.851 ? Height bmse000735 1 46 5.036 ? Height bmse000735 1 47 4.896 ? Height bmse000735 1 48 4.378 ? Height bmse000735 1 49 9.172 ? Height bmse000735 1 50 14.240 ? Height bmse000735 1 51 11.961 ? Height bmse000735 1 52 80.178 ? Height bmse000735 1 53 81.716 ? Height bmse000735 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 5.902 ? bmse000735 1 2 1 4.995 ? bmse000735 1 3 1 4.958 ? bmse000735 1 4 1 4.922 ? bmse000735 1 5 1 4.921 ? bmse000735 1 6 1 4.904 ? bmse000735 1 7 1 4.886 ? bmse000735 1 8 1 4.048 ? bmse000735 1 9 1 3.400 ? bmse000735 1 10 1 3.392 ? bmse000735 1 11 1 3.376 ? bmse000735 1 12 1 3.368 ? bmse000735 1 13 1 3.344 ? bmse000735 1 14 1 3.332 ? bmse000735 1 15 1 3.325 ? bmse000735 1 16 1 3.310 ? bmse000735 1 17 1 3.304 ? bmse000735 1 18 1 2.173 ? bmse000735 1 19 1 2.152 ? bmse000735 1 20 1 2.137 ? bmse000735 1 21 1 2.131 ? bmse000735 1 22 1 2.120 ? bmse000735 1 23 1 2.111 ? bmse000735 1 24 1 2.007 ? bmse000735 1 25 1 1.985 ? bmse000735 1 26 1 1.967 ? bmse000735 1 27 1 1.960 ? bmse000735 1 28 1 1.943 ? bmse000735 1 29 1 1.935 ? bmse000735 1 30 1 1.911 ? bmse000735 1 31 1 1.886 ? bmse000735 1 32 1 1.797 ? bmse000735 1 33 1 1.769 ? bmse000735 1 34 1 1.752 ? bmse000735 1 35 1 1.746 ? bmse000735 1 36 1 1.729 ? bmse000735 1 37 1 1.723 ? bmse000735 1 38 1 1.704 ? bmse000735 1 39 1 1.697 ? bmse000735 1 40 1 1.643 ? bmse000735 1 41 1 1.636 ? bmse000735 1 42 1 1.621 ? bmse000735 1 43 1 1.596 ? bmse000735 1 44 1 1.507 ? bmse000735 1 45 1 1.492 ? bmse000735 1 46 1 1.348 ? bmse000735 1 47 1 1.320 ? bmse000735 1 48 1 1.308 ? bmse000735 1 49 1 1.283 ? bmse000735 1 50 1 1.264 ? bmse000735 1 51 1 1.242 ? bmse000735 1 52 1 0.973 ? bmse000735 1 53 1 0.782 ? bmse000735 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 bmse000735 _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 ? ? bmse000735 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 1 $software_1 ? ? bmse000735 2 2 $software_2 ? ? bmse000735 2 3 $software_3 ? ? bmse000735 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000735 2 2 ? ? bmse000735 2 3 ? ? bmse000735 2 4 ? ? bmse000735 2 5 ? ? bmse000735 2 6 ? ? bmse000735 2 7 ? ? bmse000735 2 8 ? ? bmse000735 2 9 ? ? bmse000735 2 10 ? ? bmse000735 2 11 ? ? bmse000735 2 12 ? ? bmse000735 2 13 ? ? bmse000735 2 14 ? ? bmse000735 2 15 ? ? bmse000735 2 16 ? ? bmse000735 2 17 ? ? bmse000735 2 18 ? ? bmse000735 2 19 ? ? bmse000735 2 20 ? ? bmse000735 2 21 ? ? bmse000735 2 22 ? ? bmse000735 2 23 ? ? bmse000735 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 1 178.56 ? ? ? ? bmse000735 2 2 1 177.365 ? ? ? ? bmse000735 2 3 1 117.751 ? ? ? ? bmse000735 2 4 1 86.861 ? ? ? ? bmse000735 2 5 1 75.677 ? ? ? ? bmse000735 2 6 1 75.478 ? ? ? ? bmse000735 2 7 1 67.608 ? ? ? ? bmse000735 2 8 1 57.309 ? ? ? ? bmse000735 2 9 1 47.041 ? ? ? ? bmse000735 2 10 1 42.165 ? ? ? ? bmse000735 2 11 1 37.469 ? ? ? ? bmse000735 2 12 1 36.364 ? ? ? ? bmse000735 2 13 1 34.113 ? ? ? ? bmse000735 2 14 1 33.509 ? ? ? ? bmse000735 2 15 1 33.413 ? ? ? ? bmse000735 2 16 1 30.839 ? ? ? ? bmse000735 2 17 1 30.814 ? ? ? ? bmse000735 2 18 1 28.465 ? ? ? ? bmse000735 2 19 1 28.381 ? ? ? ? bmse000735 2 20 1 27.797 ? ? ? ? bmse000735 2 21 1 24.255 ? ? ? ? bmse000735 2 22 1 22.783 ? ? ? ? bmse000735 2 23 1 9.931 ? ? ? ? bmse000735 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 ? ? 178.56 ? ? ? 1 1 1 1 C25 ? bmse000735 2 2 1 ? ? 177.365 ? ? ? 1 1 1 1 C28 ? bmse000735 2 3 1 ? ? 117.751 ? ? ? 1 1 1 1 C27 ? bmse000735 2 4 1 ? ? 86.861 ? ? ? 1 1 1 1 C6 ? bmse000735 2 5 1 ? ? 75.677 ? ? ? 1 1 1 1 C11 ? bmse000735 2 6 1 ? ? 75.478 ? ? ? 1 1 1 1 C26 ? bmse000735 2 7 1 ? ? 67.608 ? ? ? 1 1 1 1 C24 ? bmse000735 2 8 1 ? ? 57.309 ? ? ? 1 1 1 1 C8 ? bmse000735 2 9 1 ? ? 47.041 ? ? ? 1 1 1 1 C14 ? bmse000735 2 10 1 ? ? 42.165 ? ? ? 1 1 1 1 C7 ? bmse000735 2 11 1 ? ? 37.469 ? ? ? 1 1 1 1 C9 ? bmse000735 2 11 1 ? ? 37.469 ? ? ? 1 1 1 1 C12 ? bmse000735 2 11 1 ? ? 37.469 ? ? ? 1 1 1 1 C13 ? bmse000735 2 11 1 ? ? 37.469 ? ? ? 1 1 1 1 C15 ? bmse000735 2 11 1 ? ? 37.469 ? ? ? 1 1 1 1 C16 ? bmse000735 2 11 1 ? ? 37.469 ? ? ? 1 1 1 1 C17 ? bmse000735 2 11 1 ? ? 37.469 ? ? ? 1 1 1 1 C18 ? bmse000735 2 11 1 ? ? 37.469 ? ? ? 1 1 1 1 C19 ? bmse000735 2 11 1 ? ? 37.469 ? ? ? 1 1 1 1 C21 ? bmse000735 2 11 1 ? ? 37.469 ? ? ? 1 1 1 1 C23 ? bmse000735 2 12 1 ? ? 36.364 ? ? ? 1 1 1 1 C10 ? bmse000735 2 13 1 ? ? 34.113 ? ? ? 1 1 1 1 C9 ? bmse000735 2 13 1 ? ? 34.113 ? ? ? 1 1 1 1 C12 ? bmse000735 2 13 1 ? ? 34.113 ? ? ? 1 1 1 1 C13 ? bmse000735 2 13 1 ? ? 34.113 ? ? ? 1 1 1 1 C15 ? bmse000735 2 13 1 ? ? 34.113 ? ? ? 1 1 1 1 C16 ? bmse000735 2 13 1 ? ? 34.113 ? ? ? 1 1 1 1 C17 ? bmse000735 2 13 1 ? ? 34.113 ? ? ? 1 1 1 1 C18 ? bmse000735 2 13 1 ? ? 34.113 ? ? ? 1 1 1 1 C19 ? bmse000735 2 13 1 ? ? 34.113 ? ? ? 1 1 1 1 C21 ? bmse000735 2 13 1 ? ? 34.113 ? ? ? 1 1 1 1 C23 ? bmse000735 2 14 1 ? ? 33.509 ? ? ? 1 1 1 1 C9 ? bmse000735 2 14 1 ? ? 33.509 ? ? ? 1 1 1 1 C12 ? bmse000735 2 14 1 ? ? 33.509 ? ? ? 1 1 1 1 C13 ? bmse000735 2 14 1 ? ? 33.509 ? ? ? 1 1 1 1 C15 ? bmse000735 2 14 1 ? ? 33.509 ? ? ? 1 1 1 1 C16 ? bmse000735 2 14 1 ? ? 33.509 ? ? ? 1 1 1 1 C17 ? bmse000735 2 14 1 ? ? 33.509 ? ? ? 1 1 1 1 C18 ? bmse000735 2 14 1 ? ? 33.509 ? ? ? 1 1 1 1 C19 ? bmse000735 2 14 1 ? ? 33.509 ? ? ? 1 1 1 1 C21 ? bmse000735 2 14 1 ? ? 33.509 ? ? ? 1 1 1 1 C23 ? bmse000735 2 15 1 ? ? 33.413 ? ? ? 1 1 1 1 C9 ? bmse000735 2 15 1 ? ? 33.413 ? ? ? 1 1 1 1 C12 ? bmse000735 2 15 1 ? ? 33.413 ? ? ? 1 1 1 1 C13 ? bmse000735 2 15 1 ? ? 33.413 ? ? ? 1 1 1 1 C15 ? bmse000735 2 15 1 ? ? 33.413 ? ? ? 1 1 1 1 C16 ? bmse000735 2 15 1 ? ? 33.413 ? ? ? 1 1 1 1 C17 ? bmse000735 2 15 1 ? ? 33.413 ? ? ? 1 1 1 1 C18 ? bmse000735 2 15 1 ? ? 33.413 ? ? ? 1 1 1 1 C19 ? bmse000735 2 15 1 ? ? 33.413 ? ? ? 1 1 1 1 C21 ? bmse000735 2 15 1 ? ? 33.413 ? ? ? 1 1 1 1 C23 ? bmse000735 2 16 1 ? ? 30.839 ? ? ? 1 1 1 1 C9 ? bmse000735 2 16 1 ? ? 30.839 ? ? ? 1 1 1 1 C12 ? bmse000735 2 16 1 ? ? 30.839 ? ? ? 1 1 1 1 C13 ? bmse000735 2 16 1 ? ? 30.839 ? ? ? 1 1 1 1 C15 ? bmse000735 2 16 1 ? ? 30.839 ? ? ? 1 1 1 1 C16 ? bmse000735 2 16 1 ? ? 30.839 ? ? ? 1 1 1 1 C17 ? bmse000735 2 16 1 ? ? 30.839 ? ? ? 1 1 1 1 C18 ? bmse000735 2 16 1 ? ? 30.839 ? ? ? 1 1 1 1 C19 ? bmse000735 2 16 1 ? ? 30.839 ? ? ? 1 1 1 1 C21 ? bmse000735 2 16 1 ? ? 30.839 ? ? ? 1 1 1 1 C23 ? bmse000735 2 17 1 ? ? 30.814 ? ? ? 1 1 1 1 C9 ? bmse000735 2 17 1 ? ? 30.814 ? ? ? 1 1 1 1 C12 ? bmse000735 2 17 1 ? ? 30.814 ? ? ? 1 1 1 1 C13 ? bmse000735 2 17 1 ? ? 30.814 ? ? ? 1 1 1 1 C15 ? bmse000735 2 17 1 ? ? 30.814 ? ? ? 1 1 1 1 C16 ? bmse000735 2 17 1 ? ? 30.814 ? ? ? 1 1 1 1 C17 ? bmse000735 2 17 1 ? ? 30.814 ? ? ? 1 1 1 1 C18 ? bmse000735 2 17 1 ? ? 30.814 ? ? ? 1 1 1 1 C19 ? bmse000735 2 17 1 ? ? 30.814 ? ? ? 1 1 1 1 C21 ? bmse000735 2 17 1 ? ? 30.814 ? ? ? 1 1 1 1 C23 ? bmse000735 2 18 1 ? ? 28.465 ? ? ? 1 1 1 1 C9 ? bmse000735 2 18 1 ? ? 28.465 ? ? ? 1 1 1 1 C12 ? bmse000735 2 18 1 ? ? 28.465 ? ? ? 1 1 1 1 C13 ? bmse000735 2 18 1 ? ? 28.465 ? ? ? 1 1 1 1 C15 ? bmse000735 2 18 1 ? ? 28.465 ? ? ? 1 1 1 1 C16 ? bmse000735 2 18 1 ? ? 28.465 ? ? ? 1 1 1 1 C17 ? bmse000735 2 18 1 ? ? 28.465 ? ? ? 1 1 1 1 C18 ? bmse000735 2 18 1 ? ? 28.465 ? ? ? 1 1 1 1 C19 ? bmse000735 2 18 1 ? ? 28.465 ? ? ? 1 1 1 1 C21 ? bmse000735 2 18 1 ? ? 28.465 ? ? ? 1 1 1 1 C23 ? bmse000735 2 19 1 ? ? 28.381 ? ? ? 1 1 1 1 C9 ? bmse000735 2 19 1 ? ? 28.381 ? ? ? 1 1 1 1 C12 ? bmse000735 2 19 1 ? ? 28.381 ? ? ? 1 1 1 1 C13 ? bmse000735 2 19 1 ? ? 28.381 ? ? ? 1 1 1 1 C15 ? bmse000735 2 19 1 ? ? 28.381 ? ? ? 1 1 1 1 C16 ? bmse000735 2 19 1 ? ? 28.381 ? ? ? 1 1 1 1 C17 ? bmse000735 2 19 1 ? ? 28.381 ? ? ? 1 1 1 1 C18 ? bmse000735 2 19 1 ? ? 28.381 ? ? ? 1 1 1 1 C19 ? bmse000735 2 19 1 ? ? 28.381 ? ? ? 1 1 1 1 C21 ? bmse000735 2 19 1 ? ? 28.381 ? ? ? 1 1 1 1 C23 ? bmse000735 2 20 1 ? ? 27.797 ? ? ? 1 1 1 1 C9 ? bmse000735 2 20 1 ? ? 27.797 ? ? ? 1 1 1 1 C12 ? bmse000735 2 20 1 ? ? 27.797 ? ? ? 1 1 1 1 C13 ? bmse000735 2 20 1 ? ? 27.797 ? ? ? 1 1 1 1 C15 ? bmse000735 2 20 1 ? ? 27.797 ? ? ? 1 1 1 1 C16 ? bmse000735 2 20 1 ? ? 27.797 ? ? ? 1 1 1 1 C17 ? bmse000735 2 20 1 ? ? 27.797 ? ? ? 1 1 1 1 C18 ? bmse000735 2 20 1 ? ? 27.797 ? ? ? 1 1 1 1 C19 ? bmse000735 2 20 1 ? ? 27.797 ? ? ? 1 1 1 1 C21 ? bmse000735 2 20 1 ? ? 27.797 ? ? ? 1 1 1 1 C23 ? bmse000735 2 21 1 ? ? 24.255 ? ? ? 1 1 1 1 C22 ? bmse000735 2 22 1 ? ? 22.783 ? ? ? 1 1 1 1 C9 ? bmse000735 2 22 1 ? ? 22.783 ? ? ? 1 1 1 1 C12 ? bmse000735 2 22 1 ? ? 22.783 ? ? ? 1 1 1 1 C13 ? bmse000735 2 22 1 ? ? 22.783 ? ? ? 1 1 1 1 C15 ? bmse000735 2 22 1 ? ? 22.783 ? ? ? 1 1 1 1 C16 ? bmse000735 2 22 1 ? ? 22.783 ? ? ? 1 1 1 1 C17 ? bmse000735 2 22 1 ? ? 22.783 ? ? ? 1 1 1 1 C18 ? bmse000735 2 22 1 ? ? 22.783 ? ? ? 1 1 1 1 C19 ? bmse000735 2 22 1 ? ? 22.783 ? ? ? 1 1 1 1 C21 ? bmse000735 2 22 1 ? ? 22.783 ? ? ? 1 1 1 1 C23 ? bmse000735 2 23 1 ? ? 9.931 ? ? ? 1 1 1 1 C20 ? bmse000735 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 ? ? bmse000735 2 2 ? ? bmse000735 2 3 ? ? bmse000735 2 4 ? ? bmse000735 2 5 ? ? bmse000735 2 6 ? ? bmse000735 2 7 ? ? bmse000735 2 8 ? ? bmse000735 2 9 ? ? bmse000735 2 10 ? ? bmse000735 2 11 ? ? bmse000735 2 12 ? ? bmse000735 2 13 ? ? bmse000735 2 14 ? ? bmse000735 2 15 ? ? bmse000735 2 16 ? ? bmse000735 2 17 ? ? bmse000735 2 18 ? ? bmse000735 2 19 ? ? bmse000735 2 20 ? ? bmse000735 2 21 ? ? bmse000735 2 22 ? ? bmse000735 2 23 ? ? bmse000735 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 3.240 ? Height bmse000735 2 2 5.010 ? Height bmse000735 2 3 8.469 ? Height bmse000735 2 4 8.944 ? Height bmse000735 2 5 8.604 ? Height bmse000735 2 6 7.495 ? Height bmse000735 2 7 9.026 ? Height bmse000735 2 8 8.033 ? Height bmse000735 2 9 9.422 ? Height bmse000735 2 10 7.862 ? Height bmse000735 2 11 5.598 ? Height bmse000735 2 12 9.347 ? Height bmse000735 2 13 7.090 ? Height bmse000735 2 14 4.945 ? Height bmse000735 2 15 9.710 ? Height bmse000735 2 16 8.851 ? Height bmse000735 2 17 7.759 ? Height bmse000735 2 18 5.867 ? Height bmse000735 2 19 8.004 ? Height bmse000735 2 20 7.443 ? Height bmse000735 2 21 10.060 ? Height bmse000735 2 22 7.016 ? Height bmse000735 2 23 10.267 ? Height bmse000735 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 1 178.576 ? bmse000735 2 2 1 177.388 ? bmse000735 2 3 1 117.766 ? bmse000735 2 4 1 86.878 ? bmse000735 2 5 1 75.692 ? bmse000735 2 6 1 75.483 ? bmse000735 2 7 1 67.623 ? bmse000735 2 8 1 57.320 ? bmse000735 2 9 1 47.056 ? bmse000735 2 10 1 42.166 ? bmse000735 2 11 1 37.463 ? bmse000735 2 12 1 36.378 ? bmse000735 2 13 1 34.117 ? bmse000735 2 14 1 33.502 ? bmse000735 2 15 1 33.427 ? bmse000735 2 16 1 30.851 ? bmse000735 2 17 1 30.825 ? bmse000735 2 18 1 28.475 ? bmse000735 2 19 1 28.393 ? bmse000735 2 20 1 27.800 ? bmse000735 2 21 1 24.263 ? bmse000735 2 22 1 22.783 ? bmse000735 2 23 1 9.940 ? bmse000735 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 bmse000735 _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 ? ? bmse000735 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 1 $software_1 ? ? bmse000735 3 2 $software_2 ? ? bmse000735 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000735 3 2 ? ? bmse000735 3 3 ? ? bmse000735 3 4 ? ? bmse000735 3 5 ? ? bmse000735 3 6 ? ? bmse000735 3 7 ? ? bmse000735 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 1 117.75 ? ? ? ? bmse000735 3 2 1 75.675 ? ? ? ? bmse000735 3 3 1 67.607 ? ? ? ? bmse000735 3 4 1 47.04 ? ? ? ? bmse000735 3 5 1 42.164 ? ? ? ? bmse000735 3 6 1 37.468 ? ? ? ? bmse000735 3 7 1 33.412 ? ? ? ? bmse000735 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 ? ? 117.75 ? ? ? 1 1 1 1 C27 ? bmse000735 3 2 1 ? ? 75.675 ? ? ? 1 1 1 1 C11 ? bmse000735 3 3 1 ? ? 67.607 ? ? ? 1 1 1 1 C24 ? bmse000735 3 4 1 ? ? 47.04 ? ? ? 1 1 1 1 C14 ? bmse000735 3 5 1 ? ? 42.164 ? ? ? 1 1 1 1 C7 ? bmse000735 3 6 1 ? ? 37.468 ? ? ? 1 1 1 1 C9 ? bmse000735 3 6 1 ? ? 37.468 ? ? ? 1 1 1 1 C12 ? bmse000735 3 7 1 ? ? 33.412 ? ? ? 1 1 1 1 C9 ? bmse000735 3 7 1 ? ? 33.412 ? ? ? 1 1 1 1 C12 ? bmse000735 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 bmse000735 _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 ? ? bmse000735 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 1 $software_1 ? ? bmse000735 4 2 $software_2 ? ? bmse000735 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000735 4 2 ? ? bmse000735 4 3 ? ? bmse000735 4 4 ? ? bmse000735 4 5 ? ? bmse000735 4 6 ? ? bmse000735 4 7 ? ? bmse000735 4 8 ? ? bmse000735 4 9 ? ? bmse000735 4 10 ? ? bmse000735 4 11 ? ? bmse000735 4 12 ? ? bmse000735 4 13 ? ? bmse000735 4 14 ? ? bmse000735 4 15 ? ? bmse000735 4 16 ? ? bmse000735 4 17 ? ? bmse000735 4 18 ? ? bmse000735 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 1 117.752 ? positive ? ? bmse000735 4 2 1 75.677 ? positive ? ? bmse000735 4 3 1 75.48 ? negative ? ? bmse000735 4 4 1 67.61 ? positive ? ? bmse000735 4 5 1 47.043 ? positive ? ? bmse000735 4 6 1 42.166 ? positive ? ? bmse000735 4 7 1 37.47 ? positive ? ? bmse000735 4 8 1 34.114 ? negative ? ? bmse000735 4 9 1 33.51 ? negative ? ? bmse000735 4 10 1 33.414 ? positive ? ? bmse000735 4 11 1 30.843 ? negative ? ? bmse000735 4 12 1 30.813 ? negative ? ? bmse000735 4 13 1 28.467 ? negative ? ? bmse000735 4 14 1 28.383 ? negative ? ? bmse000735 4 15 1 27.799 ? negative ? ? bmse000735 4 16 1 24.257 ? positive ? ? bmse000735 4 17 1 22.785 ? negative ? ? bmse000735 4 18 1 9.933 ? positive ? ? bmse000735 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 ? ? 117.752 ? ? ? 1 1 1 1 C27 ? bmse000735 4 2 1 ? ? 75.677 ? ? ? 1 1 1 1 C11 ? bmse000735 4 3 1 ? ? 75.48 ? ? ? 1 1 1 1 C26 ? bmse000735 4 4 1 ? ? 67.61 ? ? ? 1 1 1 1 C24 ? bmse000735 4 5 1 ? ? 47.043 ? ? ? 1 1 1 1 C14 ? bmse000735 4 6 1 ? ? 42.166 ? ? ? 1 1 1 1 C7 ? bmse000735 4 7 1 ? ? 37.47 ? ? ? 1 1 1 1 C9 ? bmse000735 4 7 1 ? ? 37.47 ? ? ? 1 1 1 1 C12 ? bmse000735 4 8 1 ? ? 34.114 ? ? ? 1 1 1 1 C9 ? bmse000735 4 8 1 ? ? 34.114 ? ? ? 1 1 1 1 C12 ? bmse000735 4 8 1 ? ? 34.114 ? ? ? 1 1 1 1 C13 ? bmse000735 4 8 1 ? ? 34.114 ? ? ? 1 1 1 1 C15 ? bmse000735 4 8 1 ? ? 34.114 ? ? ? 1 1 1 1 C16 ? bmse000735 4 8 1 ? ? 34.114 ? ? ? 1 1 1 1 C17 ? bmse000735 4 8 1 ? ? 34.114 ? ? ? 1 1 1 1 C18 ? bmse000735 4 8 1 ? ? 34.114 ? ? ? 1 1 1 1 C19 ? bmse000735 4 8 1 ? ? 34.114 ? ? ? 1 1 1 1 C21 ? bmse000735 4 8 1 ? ? 34.114 ? ? ? 1 1 1 1 C23 ? bmse000735 4 9 1 ? ? 33.51 ? ? ? 1 1 1 1 C9 ? bmse000735 4 9 1 ? ? 33.51 ? ? ? 1 1 1 1 C12 ? bmse000735 4 9 1 ? ? 33.51 ? ? ? 1 1 1 1 C13 ? bmse000735 4 9 1 ? ? 33.51 ? ? ? 1 1 1 1 C15 ? bmse000735 4 9 1 ? ? 33.51 ? ? ? 1 1 1 1 C16 ? bmse000735 4 9 1 ? ? 33.51 ? ? ? 1 1 1 1 C17 ? bmse000735 4 9 1 ? ? 33.51 ? ? ? 1 1 1 1 C18 ? bmse000735 4 9 1 ? ? 33.51 ? ? ? 1 1 1 1 C19 ? bmse000735 4 9 1 ? ? 33.51 ? ? ? 1 1 1 1 C21 ? bmse000735 4 9 1 ? ? 33.51 ? ? ? 1 1 1 1 C23 ? bmse000735 4 10 1 ? ? 33.414 ? ? ? 1 1 1 1 C9 ? bmse000735 4 10 1 ? ? 33.414 ? ? ? 1 1 1 1 C12 ? bmse000735 4 11 1 ? ? 30.843 ? ? ? 1 1 1 1 C9 ? bmse000735 4 11 1 ? ? 30.843 ? ? ? 1 1 1 1 C12 ? bmse000735 4 11 1 ? ? 30.843 ? ? ? 1 1 1 1 C13 ? bmse000735 4 11 1 ? ? 30.843 ? ? ? 1 1 1 1 C15 ? bmse000735 4 11 1 ? ? 30.843 ? ? ? 1 1 1 1 C16 ? bmse000735 4 11 1 ? ? 30.843 ? ? ? 1 1 1 1 C17 ? bmse000735 4 11 1 ? ? 30.843 ? ? ? 1 1 1 1 C18 ? bmse000735 4 11 1 ? ? 30.843 ? ? ? 1 1 1 1 C19 ? bmse000735 4 11 1 ? ? 30.843 ? ? ? 1 1 1 1 C21 ? bmse000735 4 11 1 ? ? 30.843 ? ? ? 1 1 1 1 C23 ? bmse000735 4 12 1 ? ? 30.813 ? ? ? 1 1 1 1 C9 ? bmse000735 4 12 1 ? ? 30.813 ? ? ? 1 1 1 1 C12 ? bmse000735 4 12 1 ? ? 30.813 ? ? ? 1 1 1 1 C13 ? bmse000735 4 12 1 ? ? 30.813 ? ? ? 1 1 1 1 C15 ? bmse000735 4 12 1 ? ? 30.813 ? ? ? 1 1 1 1 C16 ? bmse000735 4 12 1 ? ? 30.813 ? ? ? 1 1 1 1 C17 ? bmse000735 4 12 1 ? ? 30.813 ? ? ? 1 1 1 1 C18 ? bmse000735 4 12 1 ? ? 30.813 ? ? ? 1 1 1 1 C19 ? bmse000735 4 12 1 ? ? 30.813 ? ? ? 1 1 1 1 C21 ? bmse000735 4 12 1 ? ? 30.813 ? ? ? 1 1 1 1 C23 ? bmse000735 4 13 1 ? ? 28.467 ? ? ? 1 1 1 1 C9 ? bmse000735 4 13 1 ? ? 28.467 ? ? ? 1 1 1 1 C12 ? bmse000735 4 13 1 ? ? 28.467 ? ? ? 1 1 1 1 C13 ? bmse000735 4 13 1 ? ? 28.467 ? ? ? 1 1 1 1 C15 ? bmse000735 4 13 1 ? ? 28.467 ? ? ? 1 1 1 1 C16 ? bmse000735 4 13 1 ? ? 28.467 ? ? ? 1 1 1 1 C17 ? bmse000735 4 13 1 ? ? 28.467 ? ? ? 1 1 1 1 C18 ? bmse000735 4 13 1 ? ? 28.467 ? ? ? 1 1 1 1 C19 ? bmse000735 4 13 1 ? ? 28.467 ? ? ? 1 1 1 1 C21 ? bmse000735 4 13 1 ? ? 28.467 ? ? ? 1 1 1 1 C23 ? bmse000735 4 14 1 ? ? 28.383 ? ? ? 1 1 1 1 C9 ? bmse000735 4 14 1 ? ? 28.383 ? ? ? 1 1 1 1 C12 ? bmse000735 4 14 1 ? ? 28.383 ? ? ? 1 1 1 1 C13 ? bmse000735 4 14 1 ? ? 28.383 ? ? ? 1 1 1 1 C15 ? bmse000735 4 14 1 ? ? 28.383 ? ? ? 1 1 1 1 C16 ? bmse000735 4 14 1 ? ? 28.383 ? ? ? 1 1 1 1 C17 ? bmse000735 4 14 1 ? ? 28.383 ? ? ? 1 1 1 1 C18 ? bmse000735 4 14 1 ? ? 28.383 ? ? ? 1 1 1 1 C19 ? bmse000735 4 14 1 ? ? 28.383 ? ? ? 1 1 1 1 C21 ? bmse000735 4 14 1 ? ? 28.383 ? ? ? 1 1 1 1 C23 ? bmse000735 4 15 1 ? ? 27.799 ? ? ? 1 1 1 1 C9 ? bmse000735 4 15 1 ? ? 27.799 ? ? ? 1 1 1 1 C12 ? bmse000735 4 15 1 ? ? 27.799 ? ? ? 1 1 1 1 C13 ? bmse000735 4 15 1 ? ? 27.799 ? ? ? 1 1 1 1 C15 ? bmse000735 4 15 1 ? ? 27.799 ? ? ? 1 1 1 1 C16 ? bmse000735 4 15 1 ? ? 27.799 ? ? ? 1 1 1 1 C17 ? bmse000735 4 15 1 ? ? 27.799 ? ? ? 1 1 1 1 C18 ? bmse000735 4 15 1 ? ? 27.799 ? ? ? 1 1 1 1 C19 ? bmse000735 4 15 1 ? ? 27.799 ? ? ? 1 1 1 1 C21 ? bmse000735 4 15 1 ? ? 27.799 ? ? ? 1 1 1 1 C23 ? bmse000735 4 16 1 ? ? 24.257 ? ? ? 1 1 1 1 C22 ? bmse000735 4 17 1 ? ? 22.785 ? ? ? 1 1 1 1 C9 ? bmse000735 4 17 1 ? ? 22.785 ? ? ? 1 1 1 1 C12 ? bmse000735 4 17 1 ? ? 22.785 ? ? ? 1 1 1 1 C13 ? bmse000735 4 17 1 ? ? 22.785 ? ? ? 1 1 1 1 C15 ? bmse000735 4 17 1 ? ? 22.785 ? ? ? 1 1 1 1 C16 ? bmse000735 4 17 1 ? ? 22.785 ? ? ? 1 1 1 1 C17 ? bmse000735 4 17 1 ? ? 22.785 ? ? ? 1 1 1 1 C18 ? bmse000735 4 17 1 ? ? 22.785 ? ? ? 1 1 1 1 C19 ? bmse000735 4 17 1 ? ? 22.785 ? ? ? 1 1 1 1 C21 ? bmse000735 4 17 1 ? ? 22.785 ? ? ? 1 1 1 1 C23 ? bmse000735 4 18 1 ? ? 9.933 ? ? ? 1 1 1 1 C20 ? bmse000735 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000735 _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 ? ? bmse000735 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000735 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 ? ? bmse000735 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000735 5 2 ? ? bmse000735 5 3 ? ? bmse000735 5 4 ? ? bmse000735 5 5 ? ? bmse000735 5 6 ? ? bmse000735 5 7 ? ? bmse000735 5 8 ? ? bmse000735 5 9 ? ? bmse000735 5 10 ? ? bmse000735 5 11 ? ? bmse000735 5 12 ? ? bmse000735 5 13 ? ? bmse000735 5 14 ? ? bmse000735 5 15 ? ? bmse000735 5 16 ? ? bmse000735 5 17 ? ? bmse000735 5 18 ? ? bmse000735 5 19 ? ? bmse000735 5 20 ? ? bmse000735 5 21 ? ? bmse000735 5 22 ? ? bmse000735 5 23 ? ? bmse000735 5 24 ? ? bmse000735 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 5.933 ? ? ? 1JCH bmse000735 5 1 2 117.488 ? ? ? 1JCH bmse000735 5 2 1 3.406 ? ? ? 1JCH bmse000735 5 2 2 75.624 ? ? ? 1JCH bmse000735 5 3 1 4.967 ? ? ? 1JCH bmse000735 5 3 2 75.466 ? ? ? 1JCH bmse000735 5 4 1 4.065 ? ? ? 1JCH bmse000735 5 4 2 67.584 ? ? ? 1JCH bmse000735 5 5 1 3.341 ? ? ? 1JCH bmse000735 5 5 2 46.83 ? ? ? 1JCH bmse000735 5 6 1 1.636 ? ? ? 1JCH bmse000735 5 6 2 41.978 ? ? ? 1JCH bmse000735 5 7 1 1.795 ? ? ? 1JCH bmse000735 5 7 2 37.308 ? ? ? 1JCH bmse000735 5 8 1 1.353 ? ? ? 1JCH bmse000735 5 8 2 33.952 ? ? ? 1JCH bmse000735 5 9 1 1.959 ? ? ? 1JCH bmse000735 5 9 2 33.49 ? ? ? 1JCH bmse000735 5 10 1 1.77 ? ? ? 1JCH bmse000735 5 10 2 33.356 ? ? ? 1JCH bmse000735 5 11 1 2.175 ? ? ? 1JCH bmse000735 5 11 2 30.702 ? ? ? 1JCH bmse000735 5 12 1 1.626 ? ? ? 1JCH bmse000735 5 12 2 30.644 ? ? ? 1JCH bmse000735 5 13 1 1.505 ? ? ? 1JCH bmse000735 5 13 2 30.702 ? ? ? 1JCH bmse000735 5 14 1 1.289 ? ? ? 1JCH bmse000735 5 14 2 30.675 ? ? ? 1JCH bmse000735 5 15 1 1.624 ? ? ? 1JCH bmse000735 5 15 2 28.362 ? ? ? 1JCH bmse000735 5 16 1 1.519 ? ? ? 1JCH bmse000735 5 16 2 28.335 ? ? ? 1JCH bmse000735 5 17 1 2.166 ? ? ? 1JCH bmse000735 5 17 2 28.247 ? ? ? 1JCH bmse000735 5 18 1 1.95 ? ? ? 1JCH bmse000735 5 18 2 28.24 ? ? ? 1JCH bmse000735 5 19 1 1.922 ? ? ? 1JCH bmse000735 5 19 2 27.665 ? ? ? 1JCH bmse000735 5 20 1 1.273 ? ? ? 1JCH bmse000735 5 20 2 27.665 ? ? ? 1JCH bmse000735 5 21 1 0.977 ? ? ? 1JCH bmse000735 5 21 2 24.13 ? ? ? 1JCH bmse000735 5 22 1 1.768 ? ? ? 1JCH bmse000735 5 22 2 22.646 ? ? ? 1JCH bmse000735 5 23 1 1.265 ? ? ? 1JCH bmse000735 5 23 2 22.646 ? ? ? 1JCH bmse000735 5 24 1 0.793 ? ? ? 1JCH bmse000735 5 24 2 9.914 ? ? ? 1JCH bmse000735 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 ? ? 5.933 ? ? ? 1 1 1 1 H61 ? bmse000735 5 1 2 ? ? 117.488 ? ? ? 1 1 1 1 C27 ? bmse000735 5 2 1 ? ? 3.406 ? ? ? 1 1 1 1 H31 ? bmse000735 5 2 2 ? ? 75.624 ? ? ? 1 1 1 1 C11 ? bmse000735 5 3 1 ? ? 4.967 ? ? ? 1 1 1 1 H59 ? bmse000735 5 3 1 ? ? 4.967 ? ? ? 1 1 1 1 H60 ? bmse000735 5 3 2 ? ? 75.466 ? ? ? 1 1 1 1 C26 ? bmse000735 5 4 1 ? ? 4.065 ? ? ? 1 1 1 1 H56 ? bmse000735 5 4 2 ? ? 67.584 ? ? ? 1 1 1 1 C24 ? bmse000735 5 5 1 ? ? 3.341 ? ? ? 1 1 1 1 H35 ? bmse000735 5 5 2 ? ? 46.83 ? ? ? 1 1 1 1 C14 ? bmse000735 5 6 1 ? ? 1.636 ? ? ? 1 1 1 1 H29 ? bmse000735 5 6 2 ? ? 41.978 ? ? ? 1 1 1 1 C7 ? bmse000735 5 7 1 ? ? 1.795 ? ? ? 1 1 1 1 H30 ? bmse000735 5 7 1 ? ? 1.795 ? ? ? 1 1 1 1 H32 ? bmse000735 5 7 2 ? ? 37.308 ? ? ? 1 1 1 1 C9 ? bmse000735 5 7 2 ? ? 37.308 ? ? ? 1 1 1 1 C12 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H29 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H30 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H32 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H33 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H34 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H36 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H37 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H38 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H39 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H40 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H41 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H42 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H43 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H44 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H45 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H49 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H50 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H54 ? bmse000735 5 8 1 ? ? 1.353 ? ? ? 1 1 1 1 H55 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C9 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C9 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C12 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C12 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C13 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C15 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C16 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C17 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C18 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C19 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C21 ? bmse000735 5 8 2 ? ? 33.952 ? ? ? 1 1 1 1 C23 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H29 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H30 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H32 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H33 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H34 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H36 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H37 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H38 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H39 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H40 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H41 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H42 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H43 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H44 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H45 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H49 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H50 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H54 ? bmse000735 5 9 1 ? ? 1.959 ? ? ? 1 1 1 1 H55 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C9 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C9 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C12 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C12 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C13 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C15 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C16 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C17 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C18 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C19 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C21 ? bmse000735 5 9 2 ? ? 33.49 ? ? ? 1 1 1 1 C23 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H29 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H30 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H32 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H33 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H34 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H36 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H37 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H38 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H39 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H40 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H41 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H42 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H43 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H44 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H45 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H49 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H50 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H54 ? bmse000735 5 10 1 ? ? 1.77 ? ? ? 1 1 1 1 H55 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C9 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C9 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C12 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C12 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C13 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C15 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C16 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C17 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C18 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C19 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C21 ? bmse000735 5 10 2 ? ? 33.356 ? ? ? 1 1 1 1 C23 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H29 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H30 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H32 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H33 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H34 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H36 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H37 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H38 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H39 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H40 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H41 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H42 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H43 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H44 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H45 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H49 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H50 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H54 ? bmse000735 5 11 1 ? ? 2.175 ? ? ? 1 1 1 1 H55 ? bmse000735 5 11 2 ? ? 30.702 ? ? ? 1 1 1 1 C9 ? bmse000735 5 11 2 ? ? 30.702 ? ? ? 1 1 1 1 C12 ? bmse000735 5 11 2 ? ? 30.702 ? ? ? 1 1 1 1 C13 ? bmse000735 5 11 2 ? ? 30.702 ? ? ? 1 1 1 1 C15 ? bmse000735 5 11 2 ? ? 30.702 ? ? ? 1 1 1 1 C16 ? bmse000735 5 11 2 ? ? 30.702 ? ? ? 1 1 1 1 C17 ? bmse000735 5 11 2 ? ? 30.702 ? ? ? 1 1 1 1 C18 ? bmse000735 5 11 2 ? ? 30.702 ? ? ? 1 1 1 1 C19 ? bmse000735 5 11 2 ? ? 30.702 ? ? ? 1 1 1 1 C21 ? bmse000735 5 11 2 ? ? 30.702 ? ? ? 1 1 1 1 C23 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H29 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H30 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H32 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H33 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H34 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H36 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H37 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H38 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H39 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H40 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H41 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H42 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H43 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H44 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H45 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H49 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H50 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H54 ? bmse000735 5 12 1 ? ? 1.626 ? ? ? 1 1 1 1 H55 ? bmse000735 5 12 2 ? ? 30.644 ? ? ? 1 1 1 1 C9 ? bmse000735 5 12 2 ? ? 30.644 ? ? ? 1 1 1 1 C12 ? bmse000735 5 12 2 ? ? 30.644 ? ? ? 1 1 1 1 C13 ? bmse000735 5 12 2 ? ? 30.644 ? ? ? 1 1 1 1 C15 ? bmse000735 5 12 2 ? ? 30.644 ? ? ? 1 1 1 1 C16 ? bmse000735 5 12 2 ? ? 30.644 ? ? ? 1 1 1 1 C17 ? bmse000735 5 12 2 ? ? 30.644 ? ? ? 1 1 1 1 C18 ? bmse000735 5 12 2 ? ? 30.644 ? ? ? 1 1 1 1 C19 ? bmse000735 5 12 2 ? ? 30.644 ? ? ? 1 1 1 1 C21 ? bmse000735 5 12 2 ? ? 30.644 ? ? ? 1 1 1 1 C23 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H29 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H30 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H32 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H33 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H34 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H36 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H37 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H38 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H39 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H40 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H41 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H42 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H43 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H44 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H45 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H49 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H50 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H54 ? bmse000735 5 13 1 ? ? 1.505 ? ? ? 1 1 1 1 H55 ? bmse000735 5 13 2 ? ? 30.702 ? ? ? 1 1 1 1 C9 ? bmse000735 5 13 2 ? ? 30.702 ? ? ? 1 1 1 1 C12 ? bmse000735 5 13 2 ? ? 30.702 ? ? ? 1 1 1 1 C13 ? bmse000735 5 13 2 ? ? 30.702 ? ? ? 1 1 1 1 C15 ? bmse000735 5 13 2 ? ? 30.702 ? ? ? 1 1 1 1 C16 ? bmse000735 5 13 2 ? ? 30.702 ? ? ? 1 1 1 1 C17 ? bmse000735 5 13 2 ? ? 30.702 ? ? ? 1 1 1 1 C18 ? bmse000735 5 13 2 ? ? 30.702 ? ? ? 1 1 1 1 C19 ? bmse000735 5 13 2 ? ? 30.702 ? ? ? 1 1 1 1 C21 ? bmse000735 5 13 2 ? ? 30.702 ? ? ? 1 1 1 1 C23 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H29 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H30 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H32 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H33 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H34 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H36 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H37 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H38 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H39 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H40 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H41 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H42 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H43 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H44 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H45 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H49 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H50 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H54 ? bmse000735 5 14 1 ? ? 1.289 ? ? ? 1 1 1 1 H55 ? bmse000735 5 14 2 ? ? 30.675 ? ? ? 1 1 1 1 C9 ? bmse000735 5 14 2 ? ? 30.675 ? ? ? 1 1 1 1 C12 ? bmse000735 5 14 2 ? ? 30.675 ? ? ? 1 1 1 1 C13 ? bmse000735 5 14 2 ? ? 30.675 ? ? ? 1 1 1 1 C15 ? bmse000735 5 14 2 ? ? 30.675 ? ? ? 1 1 1 1 C16 ? bmse000735 5 14 2 ? ? 30.675 ? ? ? 1 1 1 1 C17 ? bmse000735 5 14 2 ? ? 30.675 ? ? ? 1 1 1 1 C18 ? bmse000735 5 14 2 ? ? 30.675 ? ? ? 1 1 1 1 C19 ? bmse000735 5 14 2 ? ? 30.675 ? ? ? 1 1 1 1 C21 ? bmse000735 5 14 2 ? ? 30.675 ? ? ? 1 1 1 1 C23 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H29 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H30 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H32 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H33 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H34 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H36 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H37 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H38 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H39 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H40 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H41 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H42 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H43 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H44 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H45 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H49 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H50 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H54 ? bmse000735 5 15 1 ? ? 1.624 ? ? ? 1 1 1 1 H55 ? bmse000735 5 15 2 ? ? 28.362 ? ? ? 1 1 1 1 C9 ? bmse000735 5 15 2 ? ? 28.362 ? ? ? 1 1 1 1 C12 ? bmse000735 5 15 2 ? ? 28.362 ? ? ? 1 1 1 1 C13 ? bmse000735 5 15 2 ? ? 28.362 ? ? ? 1 1 1 1 C15 ? bmse000735 5 15 2 ? ? 28.362 ? ? ? 1 1 1 1 C16 ? bmse000735 5 15 2 ? ? 28.362 ? ? ? 1 1 1 1 C17 ? bmse000735 5 15 2 ? ? 28.362 ? ? ? 1 1 1 1 C18 ? bmse000735 5 15 2 ? ? 28.362 ? ? ? 1 1 1 1 C19 ? bmse000735 5 15 2 ? ? 28.362 ? ? ? 1 1 1 1 C21 ? bmse000735 5 15 2 ? ? 28.362 ? ? ? 1 1 1 1 C23 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H29 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H30 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H32 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H33 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H34 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H36 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H37 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H38 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H39 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H40 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H41 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H42 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H43 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H44 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H45 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H49 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H50 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H54 ? bmse000735 5 16 1 ? ? 1.519 ? ? ? 1 1 1 1 H55 ? bmse000735 5 16 2 ? ? 28.335 ? ? ? 1 1 1 1 C9 ? bmse000735 5 16 2 ? ? 28.335 ? ? ? 1 1 1 1 C12 ? bmse000735 5 16 2 ? ? 28.335 ? ? ? 1 1 1 1 C13 ? bmse000735 5 16 2 ? ? 28.335 ? ? ? 1 1 1 1 C15 ? bmse000735 5 16 2 ? ? 28.335 ? ? ? 1 1 1 1 C16 ? bmse000735 5 16 2 ? ? 28.335 ? ? ? 1 1 1 1 C17 ? bmse000735 5 16 2 ? ? 28.335 ? ? ? 1 1 1 1 C18 ? bmse000735 5 16 2 ? ? 28.335 ? ? ? 1 1 1 1 C19 ? bmse000735 5 16 2 ? ? 28.335 ? ? ? 1 1 1 1 C21 ? bmse000735 5 16 2 ? ? 28.335 ? ? ? 1 1 1 1 C23 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H29 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H30 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H32 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H33 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H34 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H36 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H37 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H38 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H39 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H40 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H41 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H42 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H43 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H44 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H45 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H49 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H50 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H54 ? bmse000735 5 17 1 ? ? 2.166 ? ? ? 1 1 1 1 H55 ? bmse000735 5 17 2 ? ? 28.247 ? ? ? 1 1 1 1 C9 ? bmse000735 5 17 2 ? ? 28.247 ? ? ? 1 1 1 1 C12 ? bmse000735 5 17 2 ? ? 28.247 ? ? ? 1 1 1 1 C13 ? bmse000735 5 17 2 ? ? 28.247 ? ? ? 1 1 1 1 C15 ? bmse000735 5 17 2 ? ? 28.247 ? ? ? 1 1 1 1 C16 ? bmse000735 5 17 2 ? ? 28.247 ? ? ? 1 1 1 1 C17 ? bmse000735 5 17 2 ? ? 28.247 ? ? ? 1 1 1 1 C18 ? bmse000735 5 17 2 ? ? 28.247 ? ? ? 1 1 1 1 C19 ? bmse000735 5 17 2 ? ? 28.247 ? ? ? 1 1 1 1 C21 ? bmse000735 5 17 2 ? ? 28.247 ? ? ? 1 1 1 1 C23 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H29 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H30 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H32 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H33 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H34 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H36 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H37 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H38 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H39 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H40 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H41 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H42 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H43 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H44 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H45 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H49 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H50 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H54 ? bmse000735 5 18 1 ? ? 1.95 ? ? ? 1 1 1 1 H55 ? bmse000735 5 18 2 ? ? 28.24 ? ? ? 1 1 1 1 C9 ? bmse000735 5 18 2 ? ? 28.24 ? ? ? 1 1 1 1 C12 ? bmse000735 5 18 2 ? ? 28.24 ? ? ? 1 1 1 1 C13 ? bmse000735 5 18 2 ? ? 28.24 ? ? ? 1 1 1 1 C15 ? bmse000735 5 18 2 ? ? 28.24 ? ? ? 1 1 1 1 C16 ? bmse000735 5 18 2 ? ? 28.24 ? ? ? 1 1 1 1 C17 ? bmse000735 5 18 2 ? ? 28.24 ? ? ? 1 1 1 1 C18 ? bmse000735 5 18 2 ? ? 28.24 ? ? ? 1 1 1 1 C19 ? bmse000735 5 18 2 ? ? 28.24 ? ? ? 1 1 1 1 C21 ? bmse000735 5 18 2 ? ? 28.24 ? ? ? 1 1 1 1 C23 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H29 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H30 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H32 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H33 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H34 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H36 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H37 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H38 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H39 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H40 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H41 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H42 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H43 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H44 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H45 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H49 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H50 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H54 ? bmse000735 5 19 1 ? ? 1.922 ? ? ? 1 1 1 1 H55 ? bmse000735 5 19 2 ? ? 27.665 ? ? ? 1 1 1 1 C9 ? bmse000735 5 19 2 ? ? 27.665 ? ? ? 1 1 1 1 C12 ? bmse000735 5 19 2 ? ? 27.665 ? ? ? 1 1 1 1 C13 ? bmse000735 5 19 2 ? ? 27.665 ? ? ? 1 1 1 1 C15 ? bmse000735 5 19 2 ? ? 27.665 ? ? ? 1 1 1 1 C16 ? bmse000735 5 19 2 ? ? 27.665 ? ? ? 1 1 1 1 C17 ? bmse000735 5 19 2 ? ? 27.665 ? ? ? 1 1 1 1 C18 ? bmse000735 5 19 2 ? ? 27.665 ? ? ? 1 1 1 1 C19 ? bmse000735 5 19 2 ? ? 27.665 ? ? ? 1 1 1 1 C21 ? bmse000735 5 19 2 ? ? 27.665 ? ? ? 1 1 1 1 C23 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H29 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H30 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H32 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H33 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H34 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H36 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H37 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H38 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H39 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H40 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H41 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H42 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H43 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H44 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H45 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H49 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H50 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H54 ? bmse000735 5 20 1 ? ? 1.273 ? ? ? 1 1 1 1 H55 ? bmse000735 5 20 2 ? ? 27.665 ? ? ? 1 1 1 1 C9 ? bmse000735 5 20 2 ? ? 27.665 ? ? ? 1 1 1 1 C12 ? bmse000735 5 20 2 ? ? 27.665 ? ? ? 1 1 1 1 C13 ? bmse000735 5 20 2 ? ? 27.665 ? ? ? 1 1 1 1 C15 ? bmse000735 5 20 2 ? ? 27.665 ? ? ? 1 1 1 1 C16 ? bmse000735 5 20 2 ? ? 27.665 ? ? ? 1 1 1 1 C17 ? bmse000735 5 20 2 ? ? 27.665 ? ? ? 1 1 1 1 C18 ? bmse000735 5 20 2 ? ? 27.665 ? ? ? 1 1 1 1 C19 ? bmse000735 5 20 2 ? ? 27.665 ? ? ? 1 1 1 1 C21 ? bmse000735 5 20 2 ? ? 27.665 ? ? ? 1 1 1 1 C23 ? bmse000735 5 21 1 ? ? 0.977 ? ? ? 1 1 1 1 H51 ? bmse000735 5 21 1 ? ? 0.977 ? ? ? 1 1 1 1 H52 ? bmse000735 5 21 1 ? ? 0.977 ? ? ? 1 1 1 1 H53 ? bmse000735 5 21 2 ? ? 24.13 ? ? ? 1 1 1 1 C22 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H29 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H30 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H32 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H33 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H34 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H36 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H37 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H38 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H39 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H40 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H41 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H42 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H43 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H44 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H45 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H49 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H50 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H54 ? bmse000735 5 22 1 ? ? 1.768 ? ? ? 1 1 1 1 H55 ? bmse000735 5 22 2 ? ? 22.646 ? ? ? 1 1 1 1 C9 ? bmse000735 5 22 2 ? ? 22.646 ? ? ? 1 1 1 1 C12 ? bmse000735 5 22 2 ? ? 22.646 ? ? ? 1 1 1 1 C13 ? bmse000735 5 22 2 ? ? 22.646 ? ? ? 1 1 1 1 C15 ? bmse000735 5 22 2 ? ? 22.646 ? ? ? 1 1 1 1 C16 ? bmse000735 5 22 2 ? ? 22.646 ? ? ? 1 1 1 1 C17 ? bmse000735 5 22 2 ? ? 22.646 ? ? ? 1 1 1 1 C18 ? bmse000735 5 22 2 ? ? 22.646 ? ? ? 1 1 1 1 C19 ? bmse000735 5 22 2 ? ? 22.646 ? ? ? 1 1 1 1 C21 ? bmse000735 5 22 2 ? ? 22.646 ? ? ? 1 1 1 1 C23 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H29 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H30 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H32 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H33 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H34 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H36 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H37 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H38 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H39 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H40 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H41 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H42 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H43 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H44 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H45 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H49 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H50 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H54 ? bmse000735 5 23 1 ? ? 1.265 ? ? ? 1 1 1 1 H55 ? bmse000735 5 23 2 ? ? 22.646 ? ? ? 1 1 1 1 C9 ? bmse000735 5 23 2 ? ? 22.646 ? ? ? 1 1 1 1 C12 ? bmse000735 5 23 2 ? ? 22.646 ? ? ? 1 1 1 1 C13 ? bmse000735 5 23 2 ? ? 22.646 ? ? ? 1 1 1 1 C15 ? bmse000735 5 23 2 ? ? 22.646 ? ? ? 1 1 1 1 C16 ? bmse000735 5 23 2 ? ? 22.646 ? ? ? 1 1 1 1 C17 ? bmse000735 5 23 2 ? ? 22.646 ? ? ? 1 1 1 1 C18 ? bmse000735 5 23 2 ? ? 22.646 ? ? ? 1 1 1 1 C19 ? bmse000735 5 23 2 ? ? 22.646 ? ? ? 1 1 1 1 C21 ? bmse000735 5 23 2 ? ? 22.646 ? ? ? 1 1 1 1 C23 ? bmse000735 5 24 1 ? ? 0.793 ? ? ? 1 1 1 1 H46 ? bmse000735 5 24 1 ? ? 0.793 ? ? ? 1 1 1 1 H47 ? bmse000735 5 24 1 ? ? 0.793 ? ? ? 1 1 1 1 H48 ? bmse000735 5 24 2 ? ? 9.914 ? ? ? 1 1 1 1 C20 ? bmse000735 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000735 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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 ? ? bmse000735 6 2 C 13 "Full C" ? ? ? ? bmse000735 6 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 ? ? bmse000735 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000735 6 2 ? ? bmse000735 6 3 ? ? bmse000735 6 4 ? ? bmse000735 6 5 ? ? bmse000735 6 6 ? ? bmse000735 6 7 ? ? bmse000735 6 8 ? ? bmse000735 6 9 ? ? bmse000735 6 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 5.909 ? ? ? LR bmse000735 6 1 2 46.98 ? ? ? LR bmse000735 6 2 1 5.908 ? ? ? LR bmse000735 6 2 2 75.533 ? ? ? LR bmse000735 6 3 1 5.908 ? ? ? LR bmse000735 6 3 2 177.264 ? ? ? LR bmse000735 6 4 1 5.907 ? ? ? LR bmse000735 6 4 2 178.437 ? ? ? LR bmse000735 6 5 1 0.784 ? ? ? LR bmse000735 6 5 2 57.367 ? ? ? LR bmse000735 6 6 1 0.974 ? ? ? LR bmse000735 6 6 2 37.389 ? ? ? LR bmse000735 6 7 1 0.974 ? ? ? LR bmse000735 6 7 2 36.327 ? ? ? LR bmse000735 6 8 1 0.974 ? ? ? LR bmse000735 6 8 2 33.819 ? ? ? LR bmse000735 6 9 1 0.974 ? ? ? LR bmse000735 6 9 2 30.876 ? ? ? LR bmse000735 6 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 ? ? 5.909 ? ? ? 1 1 1 1 H61 ? bmse000735 6 1 2 ? ? 46.98 ? ? ? 1 1 1 1 C14 ? bmse000735 6 2 1 ? ? 5.908 ? ? ? 1 1 1 1 H61 ? bmse000735 6 2 2 ? ? 75.533 ? ? ? 1 1 1 1 C26 ? bmse000735 6 3 1 ? ? 5.908 ? ? ? 1 1 1 1 H61 ? bmse000735 6 3 2 ? ? 177.264 ? ? ? 1 1 1 1 C28 ? bmse000735 6 4 1 ? ? 5.907 ? ? ? 1 1 1 1 H61 ? bmse000735 6 4 2 ? ? 178.437 ? ? ? 1 1 1 1 C25 ? bmse000735 6 5 1 ? ? 0.784 ? ? ? 1 1 1 1 H46 ? bmse000735 6 5 1 ? ? 0.784 ? ? ? 1 1 1 1 H47 ? bmse000735 6 5 1 ? ? 0.784 ? ? ? 1 1 1 1 H48 ? bmse000735 6 5 2 ? ? 57.367 ? ? ? 1 1 1 1 C8 ? bmse000735 6 6 1 ? ? 0.974 ? ? ? 1 1 1 1 H51 ? bmse000735 6 6 1 ? ? 0.974 ? ? ? 1 1 1 1 H52 ? bmse000735 6 6 1 ? ? 0.974 ? ? ? 1 1 1 1 H53 ? bmse000735 6 6 2 ? ? 37.389 ? ? ? 1 1 1 1 C9 ? bmse000735 6 6 2 ? ? 37.389 ? ? ? 1 1 1 1 C12 ? bmse000735 6 7 1 ? ? 0.974 ? ? ? 1 1 1 1 H51 ? bmse000735 6 7 1 ? ? 0.974 ? ? ? 1 1 1 1 H52 ? bmse000735 6 7 1 ? ? 0.974 ? ? ? 1 1 1 1 H53 ? bmse000735 6 7 2 ? ? 36.327 ? ? ? 1 1 1 1 C10 ? bmse000735 6 8 1 ? ? 0.974 ? ? ? 1 1 1 1 H51 ? bmse000735 6 8 1 ? ? 0.974 ? ? ? 1 1 1 1 H52 ? bmse000735 6 8 1 ? ? 0.974 ? ? ? 1 1 1 1 H53 ? bmse000735 6 8 2 ? ? 33.819 ? ? ? 1 1 1 1 C9 ? bmse000735 6 8 2 ? ? 33.819 ? ? ? 1 1 1 1 C12 ? bmse000735 6 9 1 ? ? 0.974 ? ? ? 1 1 1 1 H51 ? bmse000735 6 9 1 ? ? 0.974 ? ? ? 1 1 1 1 H52 ? bmse000735 6 9 1 ? ? 0.974 ? ? ? 1 1 1 1 H53 ? bmse000735 6 9 2 ? ? 30.876 ? ? ? 1 1 1 1 C19 ? bmse000735 6 stop_ save_